Gaussian 09 GINC-KIMIK2075 CBGUSER 000214698 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 288.1708999999998 0 1 AuxInfo=1/0/N:17,13,21,19,20,15,16,9,18,10,22,12,11,14,8,7,6,4,5,2,1,3/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1/rA:38O1O1O1OO1NNCCC3C3C3CC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s1s6s8;s2s7s8;s9;s3s6s7;s10;s10;s13;s6;s15;s16;s19s20;s4s5s18;s9;s9;s13;s13;s7;s15;s16;s18;s18;s17;s17;s17;s19;s20;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11277.inp" -scrdir="/scratch/" chk=000214698.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 000214698 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 16 16 16 16 16 14 14 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 0 0 0 0 0 2 2 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 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 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 R38 R39 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 13 13 13 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 11 12 14 22 38 22 11 14 18 12 14 27 9 10 11 12 13 23 24 15 16 17 25 26 19 28 20 29 32 33 34 22 30 31 21 35 21 36 37 1.2095 1.2092 1.2111 1.3746 0.9991 1.2056 1.4327 1.4299 1.4812 1.4229 1.4163 1.0356 1.5556 1.5287 1.534 1.535 1.5338 1.11 1.1118 1.4061 1.401 1.5259 1.1118 1.1088 1.3954 1.0948 1.3993 1.0908 1.0969 1.0967 1.0966 1.5163 1.1247 1.1245 1.399 1.0898 1.3966 1.0899 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 A61 A62 A63 A64 A65 A66 A67 22 11 11 14 12 12 14 9 9 9 10 10 11 8 8 8 13 13 23 8 8 15 1 1 6 2 2 7 9 9 9 17 17 25 3 3 6 10 10 19 10 10 20 13 13 13 32 32 33 6 6 6 22 22 30 15 15 21 16 16 21 19 19 20 4 4 5 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 38 14 18 18 14 27 27 10 11 12 11 12 12 13 23 24 23 24 24 15 16 16 6 8 8 7 8 8 17 25 26 25 26 26 6 7 7 19 28 28 20 29 29 32 33 34 33 34 34 22 30 31 30 31 31 21 35 35 21 36 36 20 37 37 5 18 18 112.0334 125.6682 117.7171 116.1547 126.5619 117.2681 116.1143 110.1767 105.4949 107.6337 110.7158 106.9968 115.7458 113.03 109.1865 108.3832 109.8203 110.3092 105.8478 118.599 122.1822 119.2178 117.934 123.9681 118.0937 117.3582 124.823 117.8164 110.86 110.7644 110.2413 109.4521 109.5026 105.8945 122.6467 121.9044 115.4448 120.4095 120.1545 119.4294 120.1563 121.5145 118.3203 111.7625 111.8374 111.0866 107.4601 107.2585 107.1837 113.8068 109.3872 109.7849 108.2061 108.4202 107.0031 120.1875 119.7497 120.0627 120.4354 119.5131 120.0513 119.5935 120.1628 120.2437 120.342 112.7368 126.9211 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 38 38 14 14 18 18 11 11 18 18 11 11 11 14 14 14 14 14 27 27 12 12 27 27 10 10 10 11 11 11 12 12 12 9 9 11 11 12 12 9 9 10 10 12 12 9 9 10 10 11 11 8 8 8 23 23 23 24 24 24 8 8 16 16 8 8 15 15 9 9 9 25 25 25 26 26 26 10 10 28 28 10 10 29 29 6 6 30 30 31 31 15 15 35 35 16 16 36 36 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 11 11 11 11 14 14 14 14 18 18 18 18 18 18 12 12 12 12 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 22 22 21 21 21 21 21 21 21 21 5 18 1 8 1 8 3 7 3 7 22 30 31 22 30 31 2 8 2 8 3 6 3 6 13 23 24 13 23 24 13 23 24 15 16 15 16 15 16 1 6 1 6 1 6 2 7 2 7 2 7 17 25 26 17 25 26 17 25 26 19 28 19 28 20 29 20 29 32 33 34 32 33 34 32 33 34 21 35 21 35 21 36 21 36 4 5 4 5 4 5 20 37 20 37 19 37 19 37 -0.4624 179.6598 179.8413 -0.8839 7.9511 -172.7741 177.0312 -2.2409 -10.9662 169.7617 85.3032 -35.8466 -152.9784 -87.3613 151.4889 34.3572 -173.2009 7.3303 3.9647 -175.5041 179.5168 -1.2051 2.3226 -178.3993 177.5416 54.9923 -59.8634 -62.924 174.5267 59.671 61.2085 -61.3409 -176.1966 -62.3265 117.2883 -178.6387 0.9761 54.4043 -125.9809 -55.1367 125.6358 64.0403 -115.1871 -173.9983 6.7743 53.2148 -127.3599 -65.1846 114.2407 170.8933 -9.6814 175.5819 53.8722 -62.9987 -62.2229 176.0674 59.1965 54.0668 -67.6429 175.4862 179.7557 -1.1806 0.1293 179.193 -179.7581 -0.8606 -0.1456 178.7519 -61.3326 59.1993 178.911 61.1433 -178.3248 -58.6131 176.8146 -62.6535 57.0582 -0.0381 179.8725 -179.1086 0.8021 0.0716 179.8949 -178.8607 0.9626 -1.6124 178.5195 120.1941 -59.6741 -124.0844 56.0475 -0.0375 179.9962 -179.9479 0.0858 0.0209 179.9872 -179.8015 0.1648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 228 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 38 38 38 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= 13530 NPrTT= 69888 LenC2= 12125 LenP2D= 39093. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 7.82D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00035 0.00199 0.00322 0.00423 0.00452 0.00579 0.01008 0.01191 0.01338 0.01421 0.01548 0.02046 0.02057 0.02083 0.02101 0.02114 0.02119 0.02125 0.02132 0.02240 0.02764 0.03476 0.03673 0.03799 0.04114 0.04406 0.04669 0.04887 0.05085 0.05323 0.05540 0.05561 0.06443 0.07381 0.08060 0.08486 0.08742 0.10296 0.12019 0.12438 0.13903 0.15034 0.15809 0.15862 0.15945 0.15976 0.16001 0.16012 0.16019 0.16150 0.16279 0.16409 0.18018 0.21627 0.21875 0.21987 0.22069 0.22303 0.23016 0.23464 0.23993 0.24612 0.24939 0.25038 0.25616 0.25938 0.26413 0.28070 0.28234 0.28880 0.29373 0.30095 0.31017 0.31246 0.31617 0.32325 0.32515 0.32645 0.32682 0.33285 0.33830 0.34049 0.34088 0.34214 0.34824 0.34828 0.34852 0.34953 0.35324 0.37534 0.38118 0.40698 0.41875 0.41948 0.42010 0.42814 0.43542 0.45769 0.46162 0.46479 0.48150 0.49564 0.50871 0.84132 0.98973 1.00179 1.04216 RFO step: Lambda=-4.98296280D-07. 1 2 3 0.00174070 0.00000151 0.00000000 0.00000535 0.00000530 0.00000530 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 R38 R39 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 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.37855 2.37651 2.37397 2.63881 1.88044 2.35361 2.67497 2.67597 2.78109 2.65508 2.65066 1.93771 2.95396 2.96781 2.91156 2.90774 2.92001 2.08866 2.08820 2.68202 2.68086 2.91767 2.09207 2.09219 2.66848 2.06897 2.66964 2.06814 2.09010 2.09024 2.08838 2.88711 2.08010 2.08607 2.67007 2.07038 2.66867 2.07044 2.07005 1.91047 2.17561 2.05039 2.04837 2.22858 2.04109 2.01106 1.89834 1.91592 1.92141 1.88837 1.87849 1.95975 2.00512 1.87150 1.87042 1.91496 1.91546 1.88206 2.09529 2.11009 2.07513 2.08193 2.14056 2.05840 2.09255 2.16137 2.02747 1.94107 1.91530 1.91477 1.90796 1.90711 1.87645 2.14618 2.12979 2.00667 2.10180 2.09757 2.08375 2.10184 2.10298 2.07813 1.93743 1.93794 1.94121 1.88229 1.88155 1.88090 1.99281 1.92201 1.87811 1.87416 1.88841 1.90703 2.10271 2.08393 2.09654 2.10274 2.08411 2.09633 2.08201 2.10067 2.10050 2.15471 1.95886 2.16894 0.02079 3.12424 2.95589 -0.25660 -0.03927 3.03142 -3.12876 -0.02204 -0.13344 2.97327 1.26479 -0.84499 -2.92208 -1.74124 2.43217 0.35507 -2.97779 0.22568 0.08436 -2.99536 -3.13895 0.03716 0.08092 -3.02615 3.12697 0.99372 -1.02312 -1.09316 3.05678 1.03993 1.07270 -1.06054 -3.07739 -1.44440 1.61760 2.75842 -0.46276 0.63689 -2.58428 -0.58801 2.62703 1.48122 -1.58693 -2.73137 0.48366 0.60365 -2.60253 -1.46287 1.61414 2.74391 -0.46226 3.12058 1.00726 -1.05071 -1.05301 3.11686 1.05889 1.01201 -1.10131 3.12391 3.08007 -0.05033 0.01647 -3.11392 -3.07982 0.03839 -0.01691 3.10130 -1.05268 1.04105 3.13554 1.06494 -3.12452 -1.03003 3.11413 -1.07533 1.01916 -0.00415 3.14016 3.12633 -0.01254 0.00503 3.14157 -3.11352 0.02303 0.30374 -2.87636 2.43989 -0.74020 -1.78679 1.31630 -0.00793 3.13880 3.13093 -0.00553 0.00749 -3.13924 -3.12902 0.00744 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00006 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00003 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00002 0.00000 0.00002 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00005 0.00003 0.00004 0.00002 0.00005 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00006 -0.00003 -0.00006 -0.00008 -0.00006 0.00009 0.00027 -0.00009 0.00005 -0.00002 0.00007 -0.00019 -0.00008 0.00006 -0.00005 -0.00002 0.00000 0.00003 0.00007 0.00004 -0.00003 0.00000 0.00004 0.00003 -0.00007 0.00008 0.00001 0.00001 0.00000 0.00004 -0.00004 0.00004 -0.00004 0.00000 0.00009 0.00000 0.00001 0.00013 -0.00005 -0.00036 0.00031 -0.00001 0.00010 -0.00010 -0.00005 0.00029 0.00007 -0.00057 0.00035 -0.00009 -0.00011 -0.00022 -0.00004 0.00016 0.00010 0.00012 0.00047 -0.00044 -0.00006 -0.00018 0.00025 -0.00003 -0.00006 0.00000 0.00006 0.00008 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-0.00034 -0.00004 0.00002 -0.00008 -0.00003 0.01017 0.00937 0.01082 0.01002 0.01096 0.01016 -0.00003 0.00002 -0.00012 -0.00007 0.00015 0.00010 0.00009 0.00004 0.00001 0.00006 0.00001 -0.00010 0.00005 0.00008 0.00002 -0.00005 -0.00023 -0.00004 -0.00004 0.00000 0.00049 -0.00016 0.00007 -0.00013 0.00000 -0.00001 -0.00004 -0.00006 0.00002 0.00000 0.00005 -0.00002 0.00001 -0.00005 -0.00001 -0.00006 -0.00003 -0.00002 0.00000 0.00013 0.00009 -0.00009 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00008 -0.00008 0.00042 -0.00036 0.00008 -0.00009 0.00007 0.00004 -0.00033 -0.00035 0.00036 0.00005 0.00026 -0.00001 0.00013 -0.00013 -0.00001 -0.00002 0.00005 -0.00014 0.00019 0.00000 0.00006 -0.00013 0.00003 -0.00001 -0.00010 0.00018 -0.00003 0.00016 0.00003 -0.00006 -0.00003 -0.00007 -0.00023 0.00010 0.00010 0.00000 -0.00009 0.00009 0.00001 0.00004 -0.00005 -0.00005 -0.00008 0.00007 0.00001 0.00005 -0.00001 0.00008 -0.00071 0.00076 0.00007 -0.00031 0.00013 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00015 0.00030 -0.00013 -0.00077 -0.00007 0.00018 -0.00044 0.00033 -0.00029 0.00121 0.00045 0.00112 0.00036 0.00546 0.00585 0.00565 0.00558 0.00597 0.00577 -0.00102 -0.00209 -0.00013 -0.00120 0.00017 0.00093 -0.00070 0.00007 0.00190 0.00182 0.00177 0.00216 0.00209 0.00203 0.00202 0.00194 0.00189 0.00641 0.00719 0.00658 0.00736 0.00604 0.00682 -0.00183 -0.00119 -0.00176 -0.00113 -0.00131 -0.00068 0.00118 0.00230 0.00130 0.00243 0.00068 0.00180 -0.00024 -0.00025 -0.00028 -0.00009 -0.00010 -0.00013 -0.00005 -0.00007 -0.00009 0.00031 0.00024 -0.00046 -0.00053 -0.00043 -0.00031 0.00033 0.00045 -0.00036 -0.00043 -0.00045 -0.00022 -0.00029 -0.00031 -0.00037 -0.00043 -0.00045 0.00023 0.00019 0.00030 0.00026 0.00004 0.00002 -0.00008 -0.00010 -0.01025 -0.00954 -0.01107 -0.01036 -0.01104 -0.01034 0.00015 -0.00002 0.00018 0.00001 -0.00028 -0.00011 -0.00026 -0.00009 0.00001 0.00011 -0.00004 -0.00013 0.00000 -0.00001 -0.00004 0.00004 0.00004 -0.00012 0.00002 -0.00002 0.00056 -0.00035 -0.00001 -0.00006 -0.00005 -0.00003 -0.00004 -0.00003 0.00008 0.00004 0.00002 -0.00002 0.00005 -0.00002 -0.00008 0.00002 -0.00001 -0.00001 0.00000 0.00017 0.00005 -0.00006 -0.00005 0.00000 0.00007 -0.00001 0.00001 0.00021 -0.00011 0.00006 -0.00005 0.00012 0.00002 -0.00002 -0.00001 -0.00005 -0.00029 -0.00022 0.00039 0.00018 -0.00013 -0.00009 -0.00017 0.00015 0.00008 0.00017 0.00033 -0.00025 -0.00006 -0.00012 0.00011 0.00001 -0.00009 -0.00012 0.00027 0.00005 0.00005 0.00006 -0.00007 -0.00013 0.00003 -0.00002 -0.00001 0.00002 0.00002 0.00004 -0.00006 0.00005 -0.00005 0.00000 -0.00001 -0.00008 -0.00002 0.00004 0.00006 0.00002 -0.00013 -0.00019 0.00000 0.00024 0.00013 -0.00003 0.00001 -0.00006 0.00004 -0.00001 0.00006 -0.00005 -0.00001 0.00005 -0.00004 -0.00002 0.00005 -0.00003 0.00040 0.00031 -0.00137 -0.00147 -0.00054 -0.00064 0.00116 0.00096 0.00034 0.00014 -0.00132 -0.00140 -0.00125 -0.00055 -0.00063 -0.00048 -0.00200 -0.00296 -0.00012 -0.00107 0.00124 0.00143 -0.00062 -0.00043 0.00136 0.00132 0.00125 0.00106 0.00102 0.00095 0.00106 0.00101 0.00095 -0.00055 -0.00029 -0.00036 -0.00010 -0.00067 -0.00042 -0.00052 -0.00041 -0.00069 -0.00058 -0.00024 -0.00012 0.00124 0.00225 0.00119 0.00219 0.00110 0.00210 0.00031 0.00033 0.00022 0.00022 0.00025 0.00013 0.00056 0.00058 0.00047 0.00008 0.00025 -0.00016 0.00000 -0.00013 0.00004 0.00014 0.00031 -0.00027 -0.00028 -0.00032 -0.00022 -0.00023 -0.00027 -0.00029 -0.00031 -0.00034 0.00004 0.00009 -0.00013 -0.00008 0.00000 0.00004 -0.00016 -0.00012 -0.00008 -0.00017 -0.00024 -0.00033 -0.00008 -0.00018 0.00011 0.00000 0.00006 -0.00005 -0.00013 -0.00002 -0.00017 -0.00005 2.37857 2.37662 2.37393 2.63867 1.88043 2.35360 2.67492 2.67601 2.78113 2.65496 2.65068 1.93769 2.95452 2.96746 2.91155 2.90768 2.91996 2.08862 2.08815 2.68199 2.68094 2.91771 2.09209 2.09217 2.66854 2.06895 2.66956 2.06816 2.09009 2.09023 2.08838 2.88728 2.08014 2.08601 2.67002 2.07038 2.66874 2.07043 2.07005 1.91068 2.17550 2.05045 2.04832 2.22870 2.04111 2.01104 1.89833 1.91587 1.92112 1.88815 1.87889 1.95992 2.00500 1.87141 1.87026 1.91511 1.91553 1.88223 2.09562 2.10983 2.07506 2.08181 2.14066 2.05841 2.09246 2.16125 2.02774 1.94112 1.91536 1.91483 1.90788 1.90698 1.87649 2.14616 2.12978 2.00669 2.10183 2.09761 2.08369 2.10189 2.10294 2.07813 1.93742 1.93786 1.94119 1.88233 1.88160 1.88092 1.99267 1.92182 1.87811 1.87440 1.88854 1.90700 2.10272 2.08388 2.09658 2.10273 2.08417 2.09628 2.08199 2.10072 2.10046 2.15469 1.95891 2.16891 0.02119 3.12455 2.95452 -0.25807 -0.03981 3.03078 -3.12760 -0.02108 -0.13310 2.97341 1.26347 -0.84639 -2.92333 -1.74179 2.43154 0.35459 -2.97979 0.22272 0.08424 -2.99644 -3.13772 0.03859 0.08030 -3.02658 3.12833 0.99504 -1.02187 -1.09210 3.05780 1.04088 1.07376 -1.05953 -3.07644 -1.44495 1.61732 2.75806 -0.46286 0.63622 -2.58470 -0.58853 2.62662 1.48053 -1.58751 -2.73161 0.48354 0.60489 -2.60029 -1.46168 1.61633 2.74501 -0.46016 3.12089 1.00760 -1.05048 -1.05279 3.11711 1.05902 1.01257 -1.10072 3.12438 3.08015 -0.05008 0.01631 -3.11392 -3.07995 0.03843 -0.01676 3.10162 -1.05294 1.04077 3.13522 1.06472 -3.12475 -1.03029 3.11383 -1.07564 1.01882 -0.00412 3.14025 3.12620 -0.01262 0.00503 -3.14157 -3.11368 0.02291 0.30365 -2.87653 2.43965 -0.74054 -1.78688 1.31612 -0.00781 3.13880 3.13099 -0.00558 0.00736 -3.13926 -3.12919 0.00738 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000011 0.009644 0.001741 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.751207e-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 R38 R39 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 13 13 13 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 11 12 14 22 38 22 11 14 18 12 14 27 9 10 11 12 13 23 24 15 16 17 25 26 19 28 20 29 32 33 34 22 30 31 21 35 21 36 37 1.2587 1.2576 1.2562 1.3964 0.9951 1.2455 1.4155 1.4161 1.4717 1.405 1.4027 1.0254 1.5632 1.5705 1.5407 1.5387 1.5452 1.1053 1.105 1.4193 1.4186 1.544 1.1071 1.1071 1.4121 1.0949 1.4127 1.0944 1.106 1.1061 1.1051 1.5278 1.1007 1.1039 1.4129 1.0956 1.4122 1.0956 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A59 A60 A61 A62 A63 A64 A65 A66 A67 22 11 11 14 12 12 14 9 9 9 10 10 11 8 8 8 13 13 23 8 8 15 1 1 6 2 2 7 9 9 9 17 17 25 3 3 6 10 10 19 10 10 20 13 13 13 32 32 33 6 6 6 22 22 30 15 15 21 16 16 21 19 19 20 4 4 5 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 38 14 18 18 14 27 27 10 11 12 11 12 12 13 23 24 23 24 24 15 16 16 6 8 8 7 8 8 17 25 26 25 26 26 6 7 7 19 28 28 20 29 29 32 33 34 33 34 34 22 30 31 30 31 31 21 35 35 21 36 36 20 37 37 5 18 18 109.4617 124.6535 117.4787 117.3628 127.6881 116.9456 115.2253 108.7671 109.774 110.0884 108.1955 107.6297 112.2854 114.8851 107.2288 107.1673 109.7191 109.7477 107.8344 120.0511 120.899 118.8959 119.2857 122.6448 117.9376 119.894 123.8375 116.1657 111.2152 109.7388 109.7081 109.3179 109.2694 107.5129 122.967 122.028 114.9737 120.4245 120.1821 119.3903 120.4263 120.4921 119.0683 111.0068 111.0357 111.2231 107.8473 107.8047 107.7678 114.1796 110.1233 107.6077 107.3816 108.198 109.2648 120.4765 119.4004 120.1229 120.4782 119.4106 120.1106 119.2901 120.3596 120.3496 123.4559 112.2343 124.2709 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 38 38 14 14 18 18 11 11 18 18 11 11 11 14 14 14 14 14 27 27 12 12 27 27 10 10 10 11 11 11 12 12 12 9 9 11 11 12 12 9 9 10 10 12 12 9 9 10 10 11 11 8 8 8 23 23 23 24 24 24 8 8 16 16 8 8 15 15 9 9 9 25 25 25 26 26 26 10 10 28 28 10 10 29 29 6 6 30 30 31 31 15 15 35 35 16 16 36 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 20 20 20 22 22 11 11 11 11 14 14 14 14 18 18 18 18 18 18 12 12 12 12 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 22 22 21 21 21 21 21 21 21 5 18 1 8 1 8 3 7 3 7 22 30 31 22 30 31 2 8 2 8 3 6 3 6 13 23 24 13 23 24 13 23 24 15 16 15 16 15 16 1 6 1 6 1 6 2 7 2 7 2 7 17 25 26 17 25 26 17 25 26 19 28 19 28 20 29 20 29 32 33 34 32 33 34 32 33 34 21 35 21 35 21 36 21 36 4 5 4 5 4 5 20 37 20 37 19 37 19 1.191 179.006 169.3599 -14.7024 -2.2501 173.6877 -179.2645 -1.2631 -7.6457 170.3558 72.4673 -48.4144 -167.423 -99.7655 139.3528 20.3442 -170.6149 12.9303 4.8333 -171.6215 -179.8487 2.129 4.6366 -173.3857 179.1623 56.9362 -58.6206 -62.6335 175.1403 59.5836 61.4614 -60.7647 -176.3215 -82.7583 92.6819 158.0456 -26.5142 36.4912 -148.0686 -33.6904 150.5176 84.8674 -90.9246 -156.4962 27.7118 34.5863 -149.1141 -83.8163 92.4832 157.2147 -26.4858 178.7962 57.712 -60.201 -60.3329 178.5829 60.6699 57.9839 -63.1002 178.9867 176.4751 -2.8835 0.9439 -178.4146 -176.4608 2.1996 -0.9688 177.6916 -60.3139 59.6478 179.6533 61.0167 -179.0217 -59.0161 178.4263 -61.6121 58.3935 -0.2378 179.918 179.1257 -0.7185 0.2881 -180.0011 -178.3913 1.3195 17.4029 -164.8032 139.7955 -42.4105 -102.3758 75.4182 -0.4541 179.8402 179.389 -0.3167 0.4291 -179.8652 -179.2796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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29.0492 20.6865 15.4809 11.7784 -1.1390 -11.1210 -22.7021 -0.3424 -5148.3041 -1964.7245 -1224.9826 51.2309 105.7572 -165.2069 35.8061 -8.2414 -5.4945 -1036.8431 -1185.1572 -551.0942 36.5004 7.7068 -19.5799 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 0 0 288.1708999999998 AuxInfo=1/0/N:17,13,21,19,20,15,16,9,18,10,22,12,11,14,8,7,6,4,5,2,1,3/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1/rA:38O1O1O1OO1NNCCC3C3C3CC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s1s6s8;s2s7s8;s9;s3s6s7;s10;s10;s13;s6;s15;s16;s19s20;s4s5s18;s9;s9;s13;s13;s7;s15;s16;s18;s18;s17;s17;s17;s19;s20;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.780712 0.000000 4.653060 4.628022 0.000000 3.265261 5.492120 3.690991 0.000000 3.881551 7.410689 4.721383 2.327817 0.000000 2.308913 4.109472 2.349344 2.689157 3.680852 0.000000 4.060185 2.305830 2.326938 4.092712 5.765936 2.376955 0.000000 2.459743 2.470670 4.217745 4.321861 5.735818 2.534005 2.499666 0.000000 2.871791 2.902917 5.595160 4.866577 6.382506 3.794526 3.766548 1.563169 0.000000 3.226605 3.219283 4.846402 5.604219 6.646810 3.333090 3.306281 1.570498 2.547466 0.000000 1.258677 3.720272 3.654786 3.148402 4.239602 1.415531 2.815323 1.540732 2.539084 2.520215 0.000000 3.711598 1.257593 3.648458 4.511328 6.270945 2.865002 1.405008 1.538708 2.542320 2.509552 2.557252 0.000000 3.309446 3.323480 5.823414 4.335815 6.133512 4.170165 4.133019 2.619917 1.545204 3.966793 3.110755 3.104132 0.000000 3.622288 3.627259 1.256249 3.292666 4.604390 1.416062 1.402667 2.966662 4.343978 3.718172 2.507688 2.520163 4.661485 0.000000 4.621397 3.101986 5.517218 6.770965 7.963633 4.468766 3.740577 2.590977 3.315530 1.419262 3.823284 2.882767 4.724549 4.487801 0.000000 3.128061 4.616600 5.370804 5.942937 6.490886 3.640389 4.342135 2.601402 3.419322 1.418649 2.857372 3.782546 4.821266 4.354184 2.443918 0.000000 4.427753 4.485646 7.362189 5.554709 7.231563 5.653195 5.635733 3.973741 2.549147 5.091823 4.501455 4.517041 1.543965 6.205013 5.718437 5.840817 0.000000 2.718662 5.562279 2.791978 2.428708 2.455270 1.471688 3.716113 3.875923 4.973562 4.551805 2.468211 4.327766 5.198361 2.467145 5.771799 4.493789 6.582284 0.000000 5.615447 4.438951 6.512485 7.988422 8.956142 5.544236 4.974932 3.894361 4.543147 2.457263 4.953507 4.264227 6.022987 5.596470 1.412101 2.820052 6.896791 6.715243 0.000000 4.471482 5.600901 6.389316 7.302041 7.680011 4.903118 5.440830 3.901777 4.619892 2.457281 4.254903 4.916262 6.099620 5.490357 2.820086 1.412711 6.999062 5.657752 2.437847 0.000000 5.563375 5.537263 6.904234 8.226592 8.838082 5.731843 5.712073 4.416388 5.091119 2.847453 5.135112 5.117955 6.621809 6.032728 2.452411 2.452317 7.473845 6.672786 1.412942 1.412200 0.000000 3.077225 6.182968 3.675841 1.396397 1.245474 2.518319 4.529885 4.611406 5.358900 5.600549 3.167179 5.044037 5.159728 3.416441 6.867781 5.623102 6.395873 1.527795 7.928410 6.881562 7.941317 0.000000 3.918858 2.661078 6.204067 5.860372 7.454155 4.636899 4.131408 2.165312 1.105269 2.711569 3.476134 2.750336 2.182150 4.967668 2.986726 3.757885 2.794018 5.918917 4.153403 4.737592 4.910315 6.396031 0.000000 2.610354 3.951663 6.196189 5.187314 6.364165 4.134143 4.598909 2.164317 1.105025 2.724882 2.734545 3.477654 2.182335 4.953582 3.658406 3.144022 2.775436 5.109409 4.667702 4.278205 4.934718 5.478313 1.786286 0.000000 2.725959 3.982585 5.484184 3.408571 5.127471 3.709146 4.196695 2.856278 2.183748 4.292082 2.752439 3.465176 1.107073 4.396378 5.284380 4.939257 2.177231 4.493681 6.573382 6.300626 7.016510 4.232717 3.096682 2.538158 0.000000 4.010852 2.729907 5.530966 4.396796 6.456045 4.293218 3.714777 2.875017 2.183402 4.293849 3.512792 2.764362 1.107139 4.448738 4.851091 5.358622 2.176652 5.425585 6.222933 6.625843 7.002773 5.396363 2.521393 3.096557 1.785787 0.000000 5.075730 2.504065 2.510951 4.747091 6.487513 3.288681 1.025390 3.425455 4.583734 4.121647 3.836940 2.081141 4.845686 2.060298 4.283590 5.218152 6.292898 4.508452 5.449415 6.209366 6.314093 5.267728 4.798387 5.494512 4.983291 4.240146 0.000000 5.127781 2.352182 5.563700 6.890926 8.350273 4.781663 3.518308 2.787512 3.359989 2.185277 4.204663 2.557189 4.570391 4.555158 1.094852 3.440728 5.538484 6.192243 2.170298 3.914754 3.438544 7.186487 2.818709 3.971225 5.266918 4.470896 3.868581 0.000000 2.387751 5.139515 5.315361 5.369180 5.648118 3.313153 4.597315 2.810077 3.540421 2.187675 2.495397 4.157341 4.748170 4.330255 3.442310 1.094410 5.759792 3.881119 3.914011 2.166984 3.435568 4.903495 4.147295 3.084651 4.634412 5.408650 5.558785 4.356072 0.000000 2.567081 6.133325 3.693032 3.246006 2.666350 2.119468 4.456299 4.126569 5.158707 4.525041 2.681424 4.880934 5.571013 3.298251 5.820491 4.126873 6.856432 1.100739 6.602865 5.176359 6.335062 2.133201 6.114293 5.068768 4.875263 5.978826 5.319273 6.413478 3.345446 0.000000 3.785385 6.000125 2.300501 3.019269 2.870620 2.089817 3.891586 4.607432 5.851048 5.164102 3.362896 4.793207 6.092788 2.498305 6.246853 5.134086 7.532327 1.103901 7.123005 6.172984 7.095809 2.146199 6.723171 6.076997 5.437869 6.183702 4.499857 6.628871 4.636629 1.797786 0.000000 4.279416 5.253096 7.843700 5.834894 7.212042 5.903176 6.244245 4.276606 2.813539 5.219679 4.635319 5.128656 2.198061 6.663605 5.963635 5.719641 1.106034 6.696253 7.021211 6.816449 7.409291 6.497187 3.166461 2.584251 2.536334 3.103640 7.004575 5.967645 5.522052 6.801778 7.720248 0.000000 5.192463 4.377207 7.877013 6.465872 8.213058 6.286482 5.930191 4.285818 2.808685 5.215629 5.122335 4.681420 2.198481 6.698196 5.576512 6.080040 1.106106 7.354983 6.686613 7.111651 7.388809 7.311432 2.599043 3.129320 3.104431 2.539974 6.496252 5.271762 6.181945 7.631714 8.263455 1.787925 0.000000 5.072938 5.111676 7.761034 5.617291 7.367905 6.187085 6.163116 4.808029 3.517104 6.058371 5.172485 5.179007 2.200107 6.686878 6.704614 6.823289 1.105123 7.011397 7.930786 8.031834 8.534908 6.604053 3.806734 3.796175 2.526240 2.521564 6.746017 6.455801 6.672811 7.374406 7.937069 1.786647 1.786285 0.000000 6.650557 4.825507 7.207890 8.894115 9.963145 6.464759 5.592902 4.760759 5.322018 3.444824 5.928378 4.890281 6.746543 6.354630 2.171020 3.915599 7.545944 7.683994 1.095596 3.433821 2.179563 8.902093 4.761030 5.534261 7.396027 6.839661 5.906808 2.487276 5.009519 7.629602 8.031049 7.739410 7.201537 8.565836 0.000000 4.864711 6.638917 7.009675 7.772202 7.838261 5.464727 6.319447 4.771506 5.437918 3.444841 4.866518 5.880858 6.867617 6.188229 3.915661 2.171706 7.711103 5.977879 3.433881 1.095630 2.178791 7.185068 5.649428 4.940712 6.959725 7.483391 7.119602 5.010308 2.482556 5.317323 6.480743 7.405029 7.892989 8.731236 4.344394 0.000000 6.570651 6.541176 7.826478 9.270080 9.770549 6.746911 6.728644 5.511703 6.142298 3.942867 6.195532 6.177382 7.681100 7.026398 3.445650 3.445591 8.468934 7.614520 2.181951 2.181177 1.095421 8.919572 5.907253 5.933084 8.088000 8.071093 7.277692 4.342204 4.338398 7.210690 7.984193 8.360035 8.335830 9.544601 2.516433 2.515346 0.000000 3.951802 6.235237 4.570398 0.995083 2.416754 3.676772 4.987164 5.150237 5.491905 6.487889 4.015502 5.344802 4.739651 4.253696 7.662196 6.811715 5.771004 3.294137 8.899681 8.181240 9.135543 1.966224 6.492009 5.769739 3.737545 4.806221 5.581950 7.750949 6.184530 4.010956 3.833923 6.026140 6.746136 5.656602 9.805779 8.619062 10.182251 0.000000 0.3744397 0.2178604 0.1934165 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= 243 243 244 244 244 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 13530 NPrTT= 69888 LenC2= 12111 LenP2D= 38825. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 7.91D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 244 245 245 245 245 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1064.95780451084 -1064.47251492415 0.485289586684 -1065.35451879434 -0.882003870189 -1065.50294929634 -0.148430501998 -1065.52413962866 -0.021190332324 -1065.53304957671 -0.008909948046 -1065.53439754563 -0.001347968916 -1065.53447001400 -0.000072468372 -1065.53447657423 -0.000006560235 -1065.53467891447 -0.000202340240 -1065.53467999724 -0.000001082764 -1065.53467979774 0.000000199495 -1065.53468154910 -0.000001751352 -1065.53468157868 -0.000000029589 -1065.53468158134 -0.000000002655 -1065.53468158157 -0.000000000231 -1065.53468158162 -0.000000000051 -1065.53468158161 0.000000000016 -1065.53468158 18 1.061543608646e+03 -6.265445697819e+03 2.250392702836e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212162 IEndB= 212162 NGot= 402653184 MDV= 402521419 LenX= 402521419 LenY= 402457474 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. -5.98369669e-01 3.74920193e-01 -2.44108539e-03 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 8 8 8 8 8 7 7 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 1 1 0.001422234 0.001542565 -0.071131324 -0.049314970 0.039447428 0.035397851 0.049647924 -0.026760734 0.033894222 -0.014055551 0.021946385 0.011513901 0.058429031 -0.019135952 -0.029668293 0.000425082 0.002088834 0.005578908 0.002800715 -0.003874356 -0.012897864 0.004680042 0.002693251 -0.000567180 -0.007346052 0.007419660 -0.005335732 0.001905213 0.000360155 0.000111530 0.007942253 -0.006056672 0.070013854 0.054398538 -0.035696391 -0.017433457 0.005759757 -0.001861640 0.000780112 -0.049733760 0.025264386 -0.029816266 -0.002775006 0.010382679 0.005149176 0.006307829 -0.006827008 -0.004583445 0.002354239 0.005113979 -0.000444875 -0.006407825 -0.020530841 -0.001643138 -0.008082295 0.002860124 0.003387364 0.000193076 -0.008183399 -0.005539176 -0.009655714 -0.005536607 -0.001866208 -0.036994602 0.007624027 0.017757512 0.002744900 -0.002415440 0.001255682 0.002325418 -0.002037855 0.003487015 -0.004053389 0.001208674 0.000632008 -0.001066920 0.000084909 0.000124660 -0.000198032 -0.000106015 -0.009032916 0.000226251 -0.001224509 -0.000332937 0.001268875 0.000207281 -0.000198706 0.002028457 0.007137966 0.011190314 -0.006024166 0.010977229 -0.005102606 -0.000450846 -0.001748102 -0.005773817 -0.005450653 0.002445231 0.002167553 0.004654515 0.003910877 0.001188057 -0.003196648 0.001462681 0.001557495 0.000041004 -0.003224325 -0.002216401 -0.003825508 -0.002372614 -0.000893479 -0.000923417 -0.006585864 -0.000709394 0.071131324 0.018159611 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1065.55590146639 -1065.55596846127 -0.000066994870 -1065.55596821107 0.000000250195 -1065.55596873165 -0.000000520577 -1065.55596886542 -0.000000133770 -1065.55596888076 -0.000000015344 -1065.55596888119 -0.000000000430 -1065.55596888123 -0.000000000040 -1065.55596888128 -0.000000000055 -1065.55596888131 -0.000000000024 -1065.55596888 10 1.060617896900e+03 -6.223115586578e+03 2.229710218439e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212162 IEndB= 212162 NGot= 402653184 MDV= 402521419 LenX= 402521419 LenY= 402457474 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 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 V V V -18.830640 -18.784896 -18.783334 -18.782537 -18.781603 -14.089678 -14.079070 -10.077056 -10.059487 -10.047940 -10.046075 -9.977216 -9.969406 -9.945186 -9.920576 -9.920289 -9.920199 -9.919750 -9.918907 -9.908342 -9.895524 -9.884136 -1.037840 -1.022221 -0.995840 -0.992754 -0.957723 -0.909164 -0.879729 -0.802594 -0.764698 -0.719975 -0.704590 -0.689630 -0.675132 -0.642987 -0.621543 -0.608614 -0.584615 -0.567981 -0.562065 -0.537762 -0.527733 -0.515027 -0.487113 -0.475268 -0.461826 -0.443262 -0.433358 -0.426048 -0.423488 -0.417557 -0.413832 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0.524177 0.530233 0.559554 0.568021 0.576890 0.586777 0.588077 0.599080 0.608311 0.624200 0.629714 0.638690 0.658375 0.662972 0.677175 0.688244 0.697868 0.710586 0.717048 0.742578 0.745958 0.762219 0.778223 0.792750 0.801068 0.815056 0.825974 0.846844 0.857484 0.866519 0.873305 0.880054 0.895027 0.906429 0.912932 0.928474 0.936825 0.950515 0.977433 0.989344 1.000170 1.010266 1.019933 1.040185 1.065958 1.072188 1.078371 1.094892 1.103226 1.127029 1.139795 1.151987 1.161158 1.187742 1.214960 1.222347 1.255916 1.280446 1.321473 1.357222 1.404735 1.416347 1.455044 1.513354 1.536979 1.570532 1.637803 1.690572 1.736402 1.794533 22.290160 22.341398 22.364539 22.472615 22.489512 22.543381 22.549844 22.560729 22.574764 22.623476 22.659449 22.676249 22.682357 22.717400 22.770350 31.443984 31.494677 41.431338 41.499304 41.519538 41.550319 41.576142 29.116143 29.117010 29.117216 29.116056 29.116424 22.043801 22.042712 15.958542 15.957929 15.955798 15.955106 15.955958 15.955099 15.955099 15.955069 15.954402 15.955249 15.956111 15.954119 15.956762 15.958119 15.957566 2.479374 2.301404 2.538492 2.586549 2.854495 2.365037 2.179692 1.498011 1.517208 1.646324 1.456751 1.606304 1.732521 1.801503 1.784460 1.691404 1.697194 1.409223 1.522361 1.455986 1.443739 1.503676 1.107216 1.663365 1.433792 1.361240 1.524252 1.765892 2.049273 1.626790 2.027736 1.534785 1.548390 1.374426 1.756633 1.774391 1.724547 1.652815 1.585261 2.285968 1.292160 1.516278 1.174817 1.198861 1.391970 1.387522 1.333351 1.322139 2.284821 1.286481 2.142442 2.176460 2.350138 2.203256 2.383401 1.207407 1.476813 2.301864 2.218103 2.154391 2.315376 1.476232 1.495495 2.352186 1.583448 1.557422 1.785456 1.820855 1.602183 1.255998 1.252031 1.484950 1.883349 1.277802 1.600372 1.703525 1.225952 1.918119 1.460666 1.467038 1.745610 1.273587 1.542213 1.517915 1.721281 1.379077 1.413678 1.625537 1.654556 1.558420 1.399033 1.423336 1.425795 1.390225 1.740700 1.517046 1.960367 1.674562 1.544450 1.484977 1.241538 1.625267 1.479134 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57.409748 57.404904 57.391890 57.405706 57.397245 57.392916 57.397167 57.384860 57.402068 57.382567 80.073881 80.074561 105.854497 105.844878 105.842794 105.840709 105.839196 1.060617896900D+03 PT12037.600S 2017-11-25T02:23:31.000+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 34 35 36 37 38 O O O O O N N 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 H H -0.173118 -0.186205 -0.196540 -0.424650 -0.192816 -0.229288 -0.405684 -0.017991 -0.443548 0.423685 0.144348 0.148527 -0.372258 0.208116 -0.358457 -0.381687 -0.717218 -0.457114 -0.270362 -0.251936 -0.240887 0.222401 0.240344 0.248807 0.254562 0.211746 0.358476 0.274307 0.249202 0.291762 0.295514 0.220615 0.217979 0.218083 0.233131 0.231617 0.235459 0.391080 0.00000 -14.08968 -14.07907 -10.07706 -10.05949 -10.04794 -10.04608 -9.97722 -9.96941 -9.94519 -9.92058 -9.92029 -9.92020 -9.91975 -9.91891 -9.90834 -9.89552 -9.88414 -1.03784 -1.02222 -0.99584 -0.99275 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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|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|V|V|V -18.83064 -18.78490 -18.78333 -18.78254 -18.78160 -14.08968 -14.07907 -10.07706 -10.05949 -10.04794 -10.04608 -9.97722 -9.96941 -9.94519 -9.92058 -9.92029 -9.92020 -9.91975 -9.91891 -9.90834 -9.89552 -9.88414 -1.03784 -1.02222 -0.99584 -0.99275 -0.95772 -0.90916 -0.87973 -0.80259 -0.76470 -0.71998 -0.70459 -0.68963 -0.67513 -0.64299 -0.62154 -0.60861 -0.58461 -0.56798 -0.56207 -0.53776 -0.52773 -0.51503 -0.48711 -0.47527 -0.46183 -0.44326 -0.43336 -0.42605 -0.42349 -0.41756 -0.41383 -0.41078 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0.03309 0.21421 0.47645 0.17370 0.14836 0.24456 -0.22518 -0.06075 0.20148 -0.02232 0.02041 -0.05067 -0.03596 -0.01700 0.01517 0.25261 0.00319 -0.00134 0.24891 0.44485 0.08020 0.10116 0.07744 -0.13336 0.09444 0.24594 0.07954 0.09702 -0.03702 0.12669 0.09592 -0.22487 0.26731 0.31773 0.04232 -0.02333 -0.00836 -0.00980 0.01348 -0.00303 -0.01585 0.01393 0.01902 -0.06363 -0.00515 0.00076 -0.00629 0.00450 -0.00395 -0.00635 -0.00033 -0.00780 -0.00144 -0.00341 0.00513 0.00127 -0.00390 -0.00690 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 37 H 1S 2S 38 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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|37 H 1S|2S|38 H 1S|2S 1.13252 0.85911 0.97334 0.87850 1.20355 1.12409 1.04775 0.38715 0.38555 0.21984 1.13253 0.85912 0.97402 0.87293 1.07290 1.05601 1.24471 0.33925 0.30467 0.36333 1.13254 0.85915 0.97682 0.85613 1.09466 1.06369 1.21771 0.33909 0.32521 0.36640 1.13236 0.85939 0.95380 0.88781 1.17110 1.05036 1.22533 0.39644 0.27122 0.46799 1.13256 0.85913 0.98005 0.85181 1.10096 1.23241 1.03796 0.29097 0.42318 0.30810 1.15921 0.83094 0.82430 0.72610 1.04032 1.08163 0.96676 0.23426 0.27704 0.06030 1.15917 0.83103 0.83104 0.72714 1.06188 1.06194 1.00449 0.24691 0.23177 0.21622 1.17430 0.81367 0.71563 0.68772 0.85612 0.89862 0.85771 0.00803 0.02684 -0.02411 1.17431 0.81411 0.72474 0.67152 0.90872 0.82369 0.92136 0.14804 0.03434 0.16833 1.17442 0.81381 0.75046 0.42391 0.85365 0.83391 0.87914 -0.10107 0.01115 -0.04554 1.17454 0.81381 0.78661 0.33064 0.84636 0.77445 0.85141 0.07771 0.12770 0.04333 1.17455 0.81390 0.78967 0.30093 0.77131 0.78313 0.91706 0.11375 0.06879 0.15034 1.17427 0.81426 0.72233 0.62708 0.88693 0.85984 0.91639 0.15029 0.05455 0.16117 1.17445 0.81439 0.79615 0.12410 0.82475 0.82253 0.85692 0.10510 0.10894 0.16650 1.17437 0.81399 0.75105 0.56557 0.88624 0.84992 0.88383 0.03740 0.20795 0.21463 1.17437 0.81398 0.75078 0.57130 0.92168 0.82825 0.86960 0.14111 0.13732 0.17534 1.17425 0.81436 0.72421 0.69426 0.91632 0.87866 0.90685 0.22360 0.15935 0.21005 1.17424 0.81419 0.73603 0.66397 0.80549 0.90197 0.96619 0.06212 0.15512 0.15799 1.17441 0.81410 0.75481 0.53759 0.90951 0.82748 0.86727 0.13612 0.10550 0.10891 1.17441 0.81410 0.75482 0.53588 0.88971 0.83755 0.87734 -0.00561 0.19456 0.16219 1.17442 0.81414 0.75594 0.54238 0.90821 0.83657 0.85743 0.11829 0.16460 0.06814 1.17469 0.81401 0.81348 0.21195 0.86533 0.79358 0.76036 0.10948 0.08997 0.13462 0.51061 0.25900 0.50971 0.26040 0.51384 0.26676 0.51400 0.26794 0.47993 0.15335 0.51278 0.21132 0.51455 0.22211 0.50313 0.20985 0.49758 0.20821 0.51048 0.27347 0.51055 0.27442 0.51097 0.27076 0.51541 0.25307 0.51541 0.25320 0.51529 0.25044 0.46983 0.13940 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 37 38 O O O O O N N 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 H H -0.211395 -0.219471 -0.231394 -0.415797 -0.217098 -0.200853 -0.371595 -0.014520 -0.389161 0.406148 0.173454 0.116582 -0.367104 0.206168 -0.384946 -0.383731 -0.701910 -0.437304 -0.235719 -0.234959 -0.240125 0.232532 0.230385 0.229893 0.219398 0.218063 0.366711 0.275898 0.263343 0.287021 0.294204 0.216048 0.215026 0.218262 0.231518 0.231390 0.234274 0.390766 0.00000 -7.75707064e-01 9.15941239e-02 1.04175535e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9717 0.2328 0.2648 2.0029 -127.1177 -126.8590 -136.1480 15.3406 5.6212 2.0375 2.9239 3.1826 -6.1064 15.3406 5.6212 2.0375 -61.1531 -21.8542 16.2565 5.3801 17.9678 28.8987 -27.1774 -11.1254 -31.4254 -3.3640 -4434.8791 -2366.0996 -1365.6872 352.1198 115.3820 -3.9062 56.9015 27.3875 50.1937 -1090.6542 -1122.1024 -669.2517 -3.4473 29.3959 74.2777 0 -1065.5559689 3.906E-9 1.197E-5 2.1738208,2.3661671,-4.5399879,11.4053907,4.1792552,1.5148295 C01 [X(C15H16N2O5)] -0.7757071 0.0915941 0.1041755 @ 0.000010459 -0.000000398 0.000005400 0.000018398 -0.000012269 0.000014236 0.000000498 -0.000011932 0.000008540 0.000000671 -0.000000923 0.000005847 0.000000073 -0.000004146 -0.000002454 0.000007521 -0.000011314 -0.000005566 0.000002384 -0.000025177 0.000002223 0.000010678 0.000030180 0.000001845 -0.000000945 -0.000015382 0.000000365 -0.000014310 -0.000051257 0.000024135 0.000013637 0.000017541 0.000011503 0.000016014 0.000019685 -0.000020268 0.000007167 0.000004113 0.000001159 -0.000015462 0.000018180 0.000000637 -0.000027698 0.000027015 -0.000010750 0.000014930 -0.000011198 -0.000014775 0.000001780 -0.000001636 0.000002795 -0.000020688 0.000014958 -0.000003836 -0.000006610 0.000010843 -0.000017032 -0.000017116 -0.000002035 0.000006210 0.000008683 0.000003230 -0.000016214 0.000000965 -0.000003410 0.000019292 -0.000008804 -0.000000266 0.000005524 0.000000126 0.000006870 -0.000002169 0.000001308 -0.000001561 0.000005536 0.000002327 -0.000003415 0.000005913 -0.000006750 -0.000002210 0.000000785 0.000009699 0.000006317 -0.000036636 -0.000017819 0.000002286 0.000018363 -0.000004381 -0.000012912 -0.000004148 0.000004085 0.000001719 -0.000002041 0.000005960 0.000001443 0.000004149 0.000004941 0.000002015 0.000001659 0.000003687 -0.000000065 0.000004418 -0.000001777 0.000001471 -0.000005752 -0.000001564 0.000006234 -0.000003401 -0.000002261 0.000004149 -0.000006370 0.000000194 -0.000006742 0.000000877 288.1708999999998 AuxInfo=1/0/N:17,13,21,19,20,15,16,9,18,10,22,12,11,14,8,7,6,4,5,2,1,3/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1/rA:38O1O1O1OO1NNCCC3C3C3CC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s1s6s8;s2s7s8;s9;s3s6s7;s10;s10;s13;s6;s15;s16;s19s20;s4s5s18;s9;s9;s13;s13;s7;s15;s16;s18;s18;s17;s17;s17;s19;s20;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000214698 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H16N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.1708999999998 0 1 AuxInfo=1/0/N:17,13,21,19,20,15,16,9,18,10,22,12,11,14,8,7,6,4,5,2,1,3/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1/rA:38O1O1O1OO1NNCCC3C3C3CC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s1s6s8;s2s7s8;s9;s3s6s7;s10;s10;s13;s6;s15;s16;s19s20;s4s5s18;s9;s9;s13;s13;s7;s15;s16;s18;s18;s17;s17;s17;s19;s20;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12393.inp" -scrdir="/scratch/" chk=000214698-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000214698 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 16 16 16 16 16 14 14 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 0 0 0 0 0 2 2 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 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 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| 0.000171 0.000033 0.068666 0.020131 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.507973e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1867.2314641499 252 592 252 80 80 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 38 38 38 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 0 0 288.1708999999998 AuxInfo=1/0/N:17,13,21,19,20,15,16,9,18,10,22,12,11,14,8,7,6,4,5,2,1,3/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1/rA:38O1O1O1OO1NNCCC3C3C3CC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s1s6s8;s2s7s8;s9;s3s6s7;s10;s10;s13;s6;s15;s16;s19s20;s4s5s18;s9;s9;s13;s13;s7;s15;s16;s18;s18;s17;s17;s17;s19;s20;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.780712 0.000000 4.653061 4.628023 0.000000 3.265262 5.492121 3.690991 0.000000 3.881551 7.410689 4.721383 2.327816 0.000000 2.308914 4.109472 2.349345 2.689156 3.680851 0.000000 4.060186 2.305831 2.326938 4.092713 5.765937 2.376956 0.000000 2.459743 2.470670 4.217745 4.321861 5.735818 2.534005 2.499666 0.000000 2.871792 2.902917 5.595160 4.866578 6.382506 3.794527 3.766549 1.563168 0.000000 3.226604 3.219283 4.846402 5.604219 6.646809 3.333090 3.306281 1.570499 2.547466 0.000000 1.258677 3.720272 3.654786 3.148403 4.239603 1.415531 2.815323 1.540732 2.539084 2.520214 0.000000 3.711599 1.257593 3.648458 4.511329 6.270945 2.865003 1.405008 1.538708 2.542320 2.509552 2.557252 0.000000 3.309446 3.323480 5.823414 4.335816 6.133512 4.170165 4.133020 2.619916 1.545205 3.966792 3.110755 3.104132 0.000000 3.622288 3.627259 1.256250 3.292667 4.604390 1.416061 1.402668 2.966661 4.343978 3.718171 2.507687 2.520163 4.661485 0.000000 4.621397 3.101987 5.517219 6.770965 7.963633 4.468767 3.740577 2.590978 3.315530 1.419263 3.823284 2.882767 4.724549 4.487801 0.000000 3.128061 4.616600 5.370805 5.942938 6.490886 3.640390 4.342135 2.601403 3.419322 1.418649 2.857373 3.782546 4.821266 4.354183 2.443918 0.000000 4.427753 4.485645 7.362190 5.554709 7.231563 5.653195 5.635734 3.973740 2.549147 5.091822 4.501455 4.517041 1.543965 6.205013 5.718437 5.840816 0.000000 2.718662 5.562280 2.791978 2.428708 2.455271 1.471687 3.716114 3.875923 4.973562 4.551805 2.468212 4.327767 5.198361 2.467144 5.771799 4.493790 6.582284 0.000000 5.615447 4.438951 6.512485 7.988422 8.956141 5.544236 4.974931 3.894361 4.543147 2.457263 4.953507 4.264226 6.022986 5.596469 1.412100 2.820051 6.896791 6.715242 0.000000 4.471482 5.600901 6.389316 7.302042 7.680011 4.903118 5.440830 3.901778 4.619892 2.457282 4.254904 4.916262 6.099621 5.490357 2.820086 1.412711 6.999062 5.657752 2.437847 0.000000 5.563374 5.537263 6.904234 8.226592 8.838081 5.731843 5.712073 4.416388 5.091118 2.847453 5.135112 5.117955 6.621809 6.032727 2.452411 2.452317 7.473844 6.672785 1.412942 1.412199 0.000000 3.077225 6.182968 3.675842 1.396397 1.245474 2.518319 4.529887 4.611407 5.358901 5.600549 3.167180 5.044038 5.159729 3.416441 6.867782 5.623103 6.395874 1.527796 7.928411 6.881563 7.941317 0.000000 3.918858 2.661077 6.204067 5.860372 7.454154 4.636899 4.131408 2.165312 1.105268 2.711569 3.476133 2.750335 2.182149 4.967667 2.986726 3.757885 2.794018 5.918917 4.153403 4.737592 4.910315 6.396030 0.000000 2.610354 3.951662 6.196190 5.187315 6.364165 4.134143 4.598909 2.164317 1.105026 2.724881 2.734545 3.477655 2.182335 4.953582 3.658406 3.144022 2.775436 5.109409 4.667702 4.278205 4.934717 5.478314 1.786285 0.000000 2.725959 3.982585 5.484184 3.408572 5.127471 3.709146 4.196695 2.856277 2.183748 4.292082 2.752439 3.465176 1.107073 4.396378 5.284380 4.939257 2.177231 4.493682 6.573382 6.300626 7.016510 4.232717 3.096682 2.538157 0.000000 4.010851 2.729906 5.530966 4.396796 6.456044 4.293218 3.714777 2.875016 2.183402 4.293848 3.512791 2.764362 1.107138 4.448738 4.851090 5.358622 2.176652 5.425585 6.222932 6.625843 7.002772 5.396363 2.521393 3.096557 1.785787 0.000000 5.075730 2.504066 2.510950 4.747091 6.487513 3.288680 1.025389 3.425455 4.583734 4.121647 3.836939 2.081140 4.845686 2.060298 4.283590 5.218152 6.292898 4.508452 5.449415 6.209365 6.314093 5.267728 4.798387 5.494512 4.983291 4.240146 0.000000 5.127782 2.352183 5.563701 6.890927 8.350274 4.781664 3.518308 2.787513 3.359989 2.185278 4.204664 2.557189 4.570391 4.555158 1.094853 3.440728 5.538484 6.192244 2.170298 3.914754 3.438544 7.186488 2.818709 3.971225 5.266918 4.470896 3.868581 0.000000 2.387750 5.139515 5.315362 5.369180 5.648118 3.313154 4.597315 2.810077 3.540421 2.187675 2.495397 4.157342 4.748170 4.330255 3.442309 1.094410 5.759792 3.881119 3.914011 2.166985 3.435567 4.903495 4.147295 3.084651 4.634412 5.408650 5.558785 4.356072 0.000000 2.567081 6.133325 3.693032 3.246005 2.666350 2.119468 4.456300 4.126569 5.158708 4.525040 2.681425 4.880935 5.571014 3.298251 5.820491 4.126874 6.856432 1.100739 6.602864 5.176359 6.335061 2.133201 6.114292 5.068768 4.875263 5.978826 5.319272 6.413479 3.345446 0.000000 3.785386 6.000126 2.300501 3.019269 2.870620 2.089817 3.891587 4.607433 5.851049 5.164102 3.362897 4.793208 6.092789 2.498305 6.246854 5.134087 7.532327 1.103901 7.123005 6.172985 7.095809 2.146199 6.723171 6.076997 5.437870 6.183702 4.499856 6.628872 4.636630 1.797786 0.000000 4.279416 5.253095 7.843701 5.834895 7.212041 5.903176 6.244245 4.276606 2.813539 5.219679 4.635319 5.128656 2.198060 6.663605 5.963635 5.719640 1.106034 6.696253 7.021211 6.816449 7.409291 6.497188 3.166461 2.584251 2.536333 3.103640 7.004575 5.967645 5.522051 6.801778 7.720248 0.000000 5.192462 4.377207 7.877014 6.465872 8.213057 6.286482 5.930192 4.285818 2.808685 5.215628 5.122334 4.681421 2.198481 6.698196 5.576513 6.080040 1.106105 7.354982 6.686613 7.111651 7.388809 7.311432 2.599043 3.129320 3.104430 2.539974 6.496252 5.271763 6.181945 7.631714 8.263455 1.787924 0.000000 5.072939 5.111676 7.761035 5.617291 7.367906 6.187086 6.163117 4.808029 3.517104 6.058371 5.172485 5.179007 2.200107 6.686879 6.704614 6.823289 1.105124 7.011397 7.930786 8.031834 8.534908 6.604053 3.806734 3.796176 2.526240 2.521565 6.746018 6.455801 6.672811 7.374406 7.937070 1.786646 1.786285 0.000000 6.650556 4.825507 7.207889 8.894115 9.963144 6.464759 5.592901 4.760759 5.322017 3.444824 5.928377 4.890280 6.746543 6.354629 2.171019 3.915598 7.545944 7.683994 1.095595 3.433820 2.179563 8.902093 4.761030 5.534260 7.396026 6.839660 5.906808 2.487275 5.009518 7.629602 8.031049 7.739410 7.201537 8.565836 0.000000 4.864710 6.638917 7.009676 7.772202 7.838261 5.464727 6.319447 4.771507 5.437918 3.444841 4.866518 5.880858 6.867617 6.188228 3.915661 2.171706 7.711103 5.977878 3.433882 1.095630 2.178791 7.185068 5.649428 4.940712 6.959725 7.483390 7.119602 5.010309 2.482556 5.317323 6.480743 7.405029 7.892989 8.731236 4.344394 0.000000 6.570651 6.541176 7.826478 9.270080 9.770548 6.746910 6.728643 5.511703 6.142297 3.942867 6.195532 6.177382 7.681100 7.026397 3.445649 3.445590 8.468934 7.614519 2.181952 2.181176 1.095421 8.919572 5.907252 5.933083 8.087999 8.071092 7.277692 4.342203 4.338397 7.210690 7.984193 8.360035 8.335830 9.544600 2.516433 2.515345 0.000000 3.951803 6.235237 4.570398 0.995083 2.416754 3.676772 4.987165 5.150237 5.491906 6.487889 4.015502 5.344803 4.739652 4.253696 7.662197 6.811716 5.771004 3.294138 8.899681 8.181240 9.135543 1.966224 6.492009 5.769740 3.737546 4.806221 5.581949 7.750950 6.184531 4.010956 3.833923 6.026140 6.746136 5.656603 9.805779 8.619062 10.182250 0.000000 C15H16N2O5 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 0 0 288.1708999999998 AuxInfo=1/0/N:17,13,21,19,20,15,16,9,18,10,22,12,11,14,8,7,6,4,5,2,1,3/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1/rA:38O1O1O1OO1NNCCC3C3C3CC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s1s6s8;s2s7s8;s9;s3s6s7;s10;s10;s13;s6;s15;s16;s19s20;s4s5s18;s9;s9;s13;s13;s7;s15;s16;s18;s18;s17;s17;s17;s19;s20;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3744397 0.2178604 0.1934165 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= 13530 NPrTT= 69888 LenC2= 12111 LenP2D= 38825. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 7.91D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 244 245 245 245 245 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1064.96322477674 -1064.26885149279 0.694373283949 -1065.12887272027 -0.860021227480 -1065.53938422791 -0.410511507638 -1065.54332782788 -0.003943599977 -1065.55415047344 -0.010822645560 -1065.55582900317 -0.001678529728 -1065.55595222814 -0.000123224968 -1065.55596857103 -0.000016342888 -1065.55597025080 -0.000001679778 -1065.55600436682 -0.000034116019 -1065.55600592919 -0.000001562363 -1065.55600506983 0.000000859357 -1065.55600654815 -0.000001478325 -1065.55600664746 -0.000000099305 -1065.55600664962 -0.000000002165 -1065.55600664999 -0.000000000365 -1065.55600665006 -0.000000000072 -1065.55600665008 -0.000000000018 -1065.55600665 19 1.060617697500e+03 -6.223115289439e+03 2.229710121139e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212578 IEndB= 212578 NGot= 402653184 MDV= 402521003 LenX= 402521003 LenY= 402457058 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. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652548 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 3.19D+02 6.69D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 1.39D+02 1.99D+00. 114 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 5.70D-01 9.79D-02. 114 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 4.84D-04 1.69D-03. 89 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 1.20D-07 2.40D-05. 15 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 9.91D-12 2.56D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 2.97D-15 3.56D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 563 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.966 4.196 174.051 -6.101 12.609 169.494 359.717 -23.402 311.562 -35.061 39.059 367.579 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5654.800S 2017-11-25T02:47:16.000+01:00 -18.83064 -18.78490 -18.78334 -18.78253 -18.78161 -14.08968 -14.07907 -10.07706 -10.05949 -10.04794 -10.04607 -9.97721 -9.96941 -9.94519 -9.92058 -9.92029 -9.92020 -9.91975 -9.91891 -9.90834 -9.89552 -9.88414 -1.03784 -1.02222 -0.99584 -0.99275 -0.95772 -0.90916 -0.87973 -0.80260 -0.76470 -0.71997 -0.70459 -0.68963 -0.67513 -0.64299 -0.62154 -0.60861 -0.58461 -0.56798 -0.56207 -0.53776 -0.52773 -0.51503 -0.48712 -0.47527 -0.46183 -0.44326 -0.43336 -0.42605 -0.42349 -0.41756 -0.41383 -0.41078 -0.40341 -0.40207 -0.39527 -0.39298 -0.37966 -0.37615 -0.36628 -0.35662 -0.35301 -0.34515 -0.33927 -0.33226 -0.32785 -0.31611 -0.30552 -0.29746 -0.29389 -0.29016 -0.27918 -0.27360 -0.27151 -0.25840 -0.24686 -0.24066 -0.23630 -0.23294 -0.10740 -0.07087 -0.06699 -0.05503 -0.05038 -0.01824 0.01951 0.04287 0.06893 0.07124 0.07803 0.08333 0.08887 0.09954 0.10929 0.11700 0.11973 0.12366 0.12665 0.13304 0.13879 0.14470 0.14634 0.14915 0.15490 0.16201 0.16693 0.17285 0.17841 0.18096 0.18627 0.19113 0.20469 0.20655 0.21726 0.22273 0.23277 0.23811 0.24343 0.24452 0.25507 0.25968 0.26231 0.26581 0.27634 0.27879 0.28309 0.29471 0.29691 0.30406 0.31144 0.31762 0.32569 0.33149 0.33554 0.34297 0.35082 0.35445 0.35977 0.36779 0.38038 0.38133 0.38831 0.39126 0.39570 0.40592 0.41723 0.42309 0.42480 0.42882 0.43600 0.45018 0.45544 0.47658 0.47704 0.48205 0.48581 0.49124 0.49740 0.51141 0.52416 0.53022 0.55955 0.56802 0.57689 0.58678 0.58806 0.59908 0.60830 0.62419 0.62971 0.63868 0.65838 0.66297 0.67719 0.68827 0.69788 0.71059 0.71705 0.74258 0.74595 0.76222 0.77822 0.79277 0.80105 0.81506 0.82598 0.84685 0.85749 0.86653 0.87330 0.88005 0.89503 0.90642 0.91293 0.92847 0.93683 0.95049 0.97744 0.98933 1.00016 1.01026 1.01993 1.04021 1.06595 1.07218 1.07837 1.09489 1.10323 1.12703 1.13979 1.15198 1.16116 1.18774 1.21496 1.22234 1.25592 1.28045 1.32146 1.35722 1.40473 1.41634 1.45505 1.51335 1.53697 1.57052 1.63779 1.69056 1.73639 1.79453 22.29016 22.34139 22.36454 22.47261 22.48951 22.54338 22.54984 22.56073 22.57476 22.62348 22.65945 22.67624 22.68236 22.71740 22.77035 31.44398 31.49467 41.43134 41.49930 41.51954 41.55032 41.57615 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 37 38 O O O O O N N 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 H H -0.211427 -0.219438 -0.231392 -0.415795 -0.217081 -0.200943 -0.371600 -0.014589 -0.389240 0.406174 0.173671 0.116553 -0.367007 0.206153 -0.385037 -0.383736 -0.701951 -0.437168 -0.235681 -0.234996 -0.240153 0.232479 0.230397 0.229896 0.219375 0.218056 0.366714 0.275953 0.263329 0.286988 0.294184 0.216053 0.215034 0.218263 0.231512 0.231401 0.234289 0.390764 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 N N C C C C C C C C C C C C C C C -0.211427 -0.219438 -0.231392 -0.025031 -0.217081 -0.200943 -0.004887 -0.014589 0.071053 0.406174 0.173671 0.116553 0.070423 0.206153 -0.109084 -0.120407 -0.052602 0.144004 -0.004169 -0.003595 -0.005864 0.232479 0.00000 -7.75486036e-01 9.77831167e-02 1.00595238e-01 2.11965856e+02 4.19639870e+00 1.74050776e+02 -6.10052733e+00 1.26086989e+01 1.69494431e+02 -24.5059 -1.0216 -0.0007 -0.0006 -0.0005 5.0669 8.5011 24.9690 31.7446 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -23.8941 24.8515 31.7276 44.9729 63.0955 70.5142 72.6601 106.4674 112.0078 153.2877 164.8248 168.0070 217.9964 236.0566 266.1499 272.0154 287.9455 298.6416 311.7375 330.7297 341.4331 379.5719 402.4781 416.9247 467.6625 476.0489 508.4487 531.0147 539.3938 577.1083 612.6093 615.1124 642.2019 656.8870 677.3028 698.8289 703.9592 709.7661 738.6109 745.0543 764.9474 773.9978 819.5667 840.1575 859.3210 875.5689 895.6408 927.7402 935.6573 953.5769 987.1417 989.6089 1002.3409 1014.9535 1033.1498 1050.2478 1078.2412 1094.7029 1106.2293 1112.9020 1135.0230 1143.6854 1164.9526 1177.5623 1200.0652 1208.9673 1259.7736 1277.4764 1298.4842 1307.2884 1312.1846 1323.1284 1330.4164 1348.6272 1358.4322 1375.4331 1376.8268 1384.0408 1393.3993 1420.9618 1435.6950 1446.1789 1472.7950 1479.4131 1481.6088 1484.6434 1586.9633 1590.9106 1605.1924 1640.6289 1660.2635 1677.5911 2976.6871 2986.8122 3015.9000 3034.8506 3041.7484 3071.4301 3076.8222 3085.0878 3115.2146 3129.5997 3138.2902 3150.9805 3158.2602 3169.6077 3518.5457 3527.7938 3.8307 6.5845 7.0596 8.3112 5.8992 4.8193 2.7022 6.0650 2.0644 7.1151 8.3267 8.4555 5.2573 1.2302 2.8168 3.2256 3.3124 3.6573 5.8443 3.7793 8.6497 9.6743 2.8841 11.9154 3.4878 2.4007 6.0150 4.5085 5.5600 3.6733 5.9467 6.0023 1.7098 2.9249 2.9465 7.4674 1.9806 7.4372 1.6324 2.4313 1.7485 1.9522 5.3369 1.5854 1.2460 4.0699 2.2775 2.3546 1.4310 2.2306 1.4644 4.7393 1.3375 3.2873 2.4498 3.0937 2.1763 1.6687 3.8445 2.3294 3.1612 3.4873 2.6479 1.0726 3.8589 1.1317 1.3271 1.9291 1.3202 2.1994 1.2577 2.0890 1.3765 1.5107 1.4920 5.0225 4.0159 2.1827 1.2090 1.1127 2.2606 1.0870 1.0650 1.0412 2.0375 1.0695 9.0687 6.9096 5.7975 6.3179 8.6266 9.2769 1.0355 1.0592 1.0593 1.1008 1.0607 1.1015 1.0992 1.1038 1.1013 1.0850 1.0882 1.0924 1.0953 1.1013 1.0768 1.0643 0.0013 0.0024 0.0042 0.0099 0.0138 0.0141 0.0084 0.0405 0.0153 0.0985 0.1333 0.1406 0.1472 0.0404 0.1176 0.1406 0.1618 0.1922 0.3346 0.2436 0.5941 0.8212 0.2753 1.2203 0.4494 0.3206 0.9162 0.7490 0.9531 0.7208 1.3149 1.3381 0.4155 0.7436 0.7964 2.1486 0.5783 2.2074 0.5247 0.7952 0.6028 0.6891 2.1121 0.6593 0.5421 1.8383 1.0764 1.1940 0.7381 1.1951 0.8408 2.7346 0.7917 1.9951 1.5406 2.0105 1.4907 1.1782 2.7719 1.6998 2.3995 2.6876 2.1172 0.8763 3.2743 0.9746 1.2409 1.8549 1.3115 2.2147 1.2759 2.1547 1.4355 1.6188 1.6222 5.5982 4.4853 2.4634 1.3831 1.3237 2.7453 1.3394 1.3611 1.3427 2.6352 1.3890 13.4563 10.3037 8.8012 10.0195 14.0103 15.3825 5.4059 5.5673 5.6769 5.9736 5.7819 6.1225 6.1310 6.1899 6.2970 6.2609 6.3147 6.3902 6.4372 6.5189 7.8547 7.8039 0.0375 0.1893 0.3293 0.7457 0.4134 1.4804 0.3136 0.8625 0.2358 0.4312 4.9820 9.9460 0.1348 0.3329 2.6668 2.9812 0.9115 2.0520 5.5487 1.1530 11.7089 8.4277 0.1272 6.8562 4.5679 26.4972 26.6712 19.4515 38.3969 67.3501 4.5619 2.7836 105.6618 27.7060 6.6122 0.7488 42.2764 7.4855 2.3936 11.2757 45.5076 97.6256 25.5020 2.6716 0.4597 2.5897 0.7682 25.7947 0.4266 9.1537 0.4484 1.5964 0.3344 13.0225 20.7942 1.0163 177.6755 14.6815 3.7990 16.4228 11.9753 0.6298 2.5602 0.6655 41.8476 8.8376 16.2574 76.2877 2.6882 33.0132 10.2220 209.0316 13.9550 56.9149 18.6004 98.8313 76.7893 72.3019 8.1105 55.7392 9.9009 26.8447 1.2910 13.5875 35.7436 14.3065 172.1892 91.8740 13.6092 370.6624 278.4823 253.9490 40.3557 17.5882 19.8333 1.7942 11.0257 17.6358 43.8432 36.7206 3.2722 0.0497 8.4435 6.5900 13.3355 25.0011 70.4850 37.1084 8 8 8 8 8 7 7 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 1 1 0.00 -0.01 0.01 0.01 0.05 -0.01 -0.01 0.02 0.03 0.00 -0.03 0.01 -0.01 -0.05 0.02 -0.01 0.00 0.02 0.00 0.04 0.01 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.03 0.00 0.00 0.01 -0.04 -0.01 0.02 0.02 0.08 -0.19 0.12 -0.07 0.19 -0.13 -0.01 0.00 -0.06 -0.02 -0.02 0.02 0.09 -0.20 0.11 -0.06 0.18 -0.14 0.02 -0.02 -0.02 -0.01 -0.03 0.02 0.00 0.01 -0.02 -0.01 -0.01 -0.02 -0.01 0.00 -0.03 0.00 0.02 -0.04 0.01 0.06 0.01 0.12 -0.33 0.22 -0.13 0.34 -0.22 -0.02 -0.02 0.02 -0.03 -0.02 0.03 -0.01 -0.02 -0.05 -0.01 0.00 -0.06 -0.01 0.00 -0.07 0.15 -0.35 0.21 -0.11 0.32 -0.24 0.03 -0.03 -0.03 0.01 -0.03 0.01 -0.04 0.10 -0.08 0.09 0.02 0.00 -0.02 -0.08 -0.17 0.01 -0.07 0.16 0.21 -0.08 0.30 -0.03 0.01 -0.13 0.03 -0.02 -0.08 -0.01 0.04 -0.03 -0.06 0.03 -0.01 -0.01 0.02 0.01 -0.03 0.05 -0.08 0.04 0.02 -0.04 -0.07 0.06 -0.05 -0.01 -0.03 -0.13 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