Gaussian 09 GINC-KIMIK2026 CBGUSER 000228253 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 272.21279999999985 0 1 AuxInfo=1/0/N:18,22,19,16,17,20,21,15,12,10,11,13,14,9,6,4,5,7,8,3,2,1/E:(4,5)(6,7)(10,11)(12,13)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:38OOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s1s4;s1s5;s6;s4;s5;s6;s7;s8;s9;s10;s11;s9;s12;s13s16;s14s17;s15s19;s10;s11;s12;s2;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7311.inp" -scrdir="/scratch/" chk=000228253.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000228253 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 12 12 12 12 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 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 R40 R41 1 1 2 2 3 3 3 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 20 21 22 7 8 3 26 4 5 6 7 10 8 11 9 12 13 14 15 18 16 23 17 24 19 25 20 27 21 28 22 29 20 30 21 31 32 33 34 22 35 36 37 38 1.3935 1.3935 1.4522 0.9788 1.5162 1.5162 1.5224 1.4004 1.4039 1.4003 1.4039 1.41 1.4033 1.4042 1.4042 1.4063 1.4933 1.3952 1.0933 1.3952 1.0933 1.3954 1.0952 1.3929 1.0875 1.3929 1.0875 1.3949 1.0884 1.4031 1.0882 1.4031 1.0882 1.1006 1.1006 1.0974 1.3979 1.0874 1.0905 1.0905 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A68 7 3 2 2 2 4 4 5 3 3 7 3 3 8 3 3 9 1 1 4 1 1 5 6 6 15 4 4 16 5 5 17 6 6 19 7 7 20 8 8 21 9 9 22 10 10 20 11 11 21 9 9 9 32 32 33 12 12 22 13 13 16 14 14 17 15 15 19 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 26 4 5 6 5 6 6 7 10 10 8 11 11 9 12 12 4 13 13 5 14 14 15 18 18 16 23 23 17 24 24 19 25 25 20 27 27 21 28 28 22 29 29 20 30 30 21 31 31 32 33 34 33 34 34 22 35 35 16 36 36 17 37 37 19 38 38 117.7305 110.3395 107.244 107.2445 105.1182 111.5613 112.5842 112.5825 121.7131 120.5915 117.6842 121.7131 120.5919 117.6838 121.9371 118.5728 119.4902 123.6309 113.5038 122.8651 123.6314 113.5026 122.8659 119.1024 122.222 118.6756 120.5884 118.8615 120.5499 120.5884 118.8605 120.551 120.9113 119.3267 119.7621 117.9967 119.9526 122.0505 117.9963 119.9514 122.0522 120.8868 119.5485 119.5646 120.3494 119.8973 119.7533 120.3497 119.8986 119.7517 111.4273 111.4288 112.8064 107.2234 106.8145 106.8139 119.6732 120.0472 120.2796 120.5157 119.68 119.8043 120.5156 119.6816 119.8028 119.9362 119.975 120.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D100 D101 D102 D103 8 8 7 7 26 26 26 2 2 5 5 6 6 2 2 4 4 6 6 2 2 4 4 5 5 3 3 10 10 3 3 7 7 3 3 11 11 3 3 8 8 3 3 12 12 3 3 9 9 1 1 4 4 1 1 5 5 6 6 18 18 6 6 6 15 15 15 4 4 23 23 5 5 24 24 6 6 25 25 7 7 27 27 8 8 28 28 9 9 29 29 10 10 30 30 11 11 31 31 12 12 35 35 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 7 7 8 8 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 21 21 21 21 22 22 22 22 4 13 5 14 4 5 6 7 10 7 10 7 10 8 11 8 11 8 11 9 12 9 12 9 12 1 13 1 13 16 23 16 23 1 14 1 14 17 24 17 24 15 18 15 18 19 25 19 25 20 27 20 27 21 28 21 28 22 29 22 29 32 33 34 32 33 34 20 30 20 30 21 31 21 31 22 35 22 35 16 36 16 36 17 37 17 37 19 38 19 38 13 36 13 36 14 37 14 37 15 38 15 38 0.5404 -179.5884 -0.539 179.5897 59.9731 -59.9773 179.9987 -115.7035 63.0487 1.452 -179.7958 129.154 -52.0937 115.7045 -63.0484 -1.4507 179.7964 -129.1536 52.0935 -179.998 0.002 -63.5784 116.4216 63.5826 -116.4174 -1.0976 179.0431 -179.8846 0.2561 -178.9651 0.8761 -0.1638 179.6774 1.0949 -179.0456 179.8826 -0.2579 178.9666 -0.8752 0.1646 -179.6771 179.998 -0.0031 -0.0021 179.9969 -179.9989 0.0013 0.0012 -179.9986 179.9451 0.0726 -0.1826 179.9448 -179.9437 -0.0709 0.1839 -179.9433 0.0012 -179.9993 -179.9978 0.0017 -59.8607 59.8572 179.9984 120.1382 -120.1439 -0.0026 0.007 -179.9893 -179.8315 0.1722 -0.0064 179.99 179.8327 -0.1709 0.0006 -179.9992 -179.9996 0.0006 0.0145 -179.9519 179.8842 -0.0821 -0.0142 179.952 -179.8842 0.0821 0.0005 -179.9994 -179.9989 0.0012 0.0702 -179.9635 -179.9335 0.0328 -0.0714 179.9624 179.9322 -0.034 -0.0014 179.9985 179.9983 -0.0018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 228 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= 12387 LenP2D= 40698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.23D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00424 0.00728 0.00918 0.01002 0.01346 0.01391 0.01452 0.01592 0.01711 0.01935 0.02013 0.02017 0.02067 0.02073 0.02076 0.02077 0.02080 0.02081 0.02087 0.02101 0.02102 0.02108 0.02112 0.02115 0.02115 0.02129 0.02131 0.02136 0.02137 0.02141 0.02878 0.05439 0.07213 0.07266 0.08373 0.11741 0.14694 0.15788 0.15982 0.15991 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16022 0.16040 0.16191 0.17169 0.20352 0.21994 0.22000 0.22004 0.22502 0.22603 0.22765 0.23774 0.24215 0.24474 0.24937 0.25533 0.25883 0.27013 0.30376 0.31834 0.33136 0.33512 0.33826 0.33909 0.33994 0.34430 0.34472 0.34756 0.34772 0.34955 0.34982 0.35019 0.35032 0.35106 0.35122 0.35135 0.35260 0.38911 0.39601 0.41328 0.41533 0.41604 0.42829 0.43998 0.44113 0.44231 0.45006 0.45365 0.45734 0.45836 0.45883 0.46023 0.46300 0.46371 0.46565 0.46786 0.49438 0.51618 0.52419 RFO step: Lambda=-1.09278867D-07. 1 2 0.00078590 0.00000064 0.00000030 0.00000013 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 R40 R41 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 A68 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 D100 D101 D102 D103 2.66791 2.66803 2.84085 1.87419 2.89262 2.89289 2.92128 2.67399 2.68047 2.67406 2.68051 2.70427 2.67628 2.66990 2.66982 2.67996 2.87253 2.65969 2.06951 2.65965 2.06947 2.66840 2.06377 2.65904 2.06732 2.65899 2.06731 2.66866 2.07270 2.68160 2.06882 2.68167 2.06884 2.08838 2.08839 2.08493 2.66594 2.07058 2.06982 2.06983 2.07107 2.06784 1.87165 1.87879 1.87891 1.83502 1.94126 1.96182 1.96104 2.13278 2.09430 2.05466 2.13279 2.09443 2.05454 2.11638 2.08074 2.08606 2.14310 2.01238 2.12769 2.14294 2.01236 2.12787 2.06359 2.15273 2.06687 2.11716 2.06114 2.10488 2.11712 2.06125 2.10481 2.11687 2.06388 2.10244 2.08143 2.07439 2.12736 2.08135 2.07439 2.12744 2.12980 2.06826 2.08513 2.08995 2.09606 2.09717 2.09005 2.09608 2.09705 1.95306 1.95267 1.92880 1.86654 1.87970 1.87946 2.08775 2.09227 2.10316 2.09546 2.08874 2.09898 2.09543 2.08879 2.09896 2.08229 2.09576 2.10513 0.01407 -3.13339 -0.01450 3.13372 1.04514 -1.04919 3.13999 -1.94643 1.13602 0.10794 -3.09280 2.32415 -0.87659 1.94594 -1.13678 -0.10835 3.09211 -2.32500 0.87547 -3.13971 0.00312 -1.10079 2.04205 1.10481 -2.03555 -0.06792 3.07992 3.13154 -0.00381 -3.08423 0.05390 0.00082 3.13896 0.06878 -3.07988 -3.13040 0.00412 3.08430 -0.05388 -0.00102 -3.13920 -3.14056 0.00142 -0.00021 -3.14142 3.14069 -0.00084 0.00031 -3.14121 -3.13211 0.00681 0.00368 -3.14059 3.13116 -0.00739 -0.00386 3.14077 0.00000 -3.14154 3.14123 -0.00031 -1.04133 1.05302 -3.13603 2.10064 -2.08819 0.00594 0.00222 -3.14053 -3.13583 0.00460 -0.00227 3.14035 3.13583 -0.00474 -0.00021 3.14151 3.14132 -0.00015 -0.00051 3.13964 -3.13934 0.00081 0.00043 -3.13945 3.13889 -0.00100 0.00011 3.14156 -3.14154 -0.00009 -0.00238 3.14067 3.14037 0.00024 0.00257 -3.14074 -3.14005 -0.00017 -0.00001 -3.14146 3.14146 0.00001 -0.00003 -0.00003 -0.00010 0.00005 0.00001 0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00004 -0.00004 -0.00002 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00004 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00002 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00003 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 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00007 -0.00009 0.00002 0.00006 -0.00012 0.00007 -0.00003 0.00007 -0.00003 -0.00003 0.00006 -0.00003 0.00009 -0.00001 -0.00007 -0.00007 0.00003 0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00005 -0.00004 -0.00001 0.00005 -0.00004 -0.00004 0.00004 0.00000 -0.00151 -0.00139 0.00148 0.00138 0.00005 -0.00007 0.00001 0.00083 0.00080 0.00112 0.00109 0.00087 0.00084 -0.00085 -0.00081 -0.00115 -0.00111 -0.00091 -0.00087 0.00019 0.00021 0.00031 0.00034 0.00008 0.00011 0.00015 0.00003 0.00018 0.00006 0.00010 0.00005 0.00008 0.00002 -0.00010 0.00000 -0.00014 -0.00004 -0.00014 -0.00008 -0.00010 -0.00004 0.00004 0.00012 0.00002 0.00010 -0.00003 -0.00004 0.00000 -0.00001 -0.00028 -0.00021 -0.00017 -0.00010 0.00026 0.00020 0.00016 0.00010 -0.00002 -0.00002 -0.00010 -0.00010 0.00091 0.00088 0.00086 0.00099 0.00096 0.00094 -0.00009 -0.00013 -0.00004 -0.00008 0.00010 0.00014 0.00004 0.00008 -0.00001 -0.00001 0.00000 0.00000 0.00015 -0.00001 0.00008 -0.00008 -0.00016 0.00001 -0.00010 0.00007 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00014 0.00002 0.00018 0.00003 -0.00014 -0.00001 -0.00017 0.00000 0.00001 0.00000 0.00001 -0.00012 -0.00012 -0.00041 0.00007 0.00010 0.00013 0.00011 0.00001 -0.00006 0.00002 -0.00006 -0.00002 0.00000 -0.00005 -0.00005 -0.00005 -0.00012 0.00006 -0.00001 0.00006 -0.00001 -0.00002 0.00003 -0.00002 0.00004 -0.00002 0.00004 0.00000 0.00004 0.00002 0.00003 0.00002 0.00003 0.00005 0.00008 0.00013 0.00006 0.00003 0.00001 0.00001 0.00002 0.00008 -0.00013 0.00027 0.00027 0.00010 -0.00016 -0.00019 -0.00023 0.00002 -0.00011 0.00009 0.00002 -0.00011 0.00009 0.00010 -0.00007 -0.00003 -0.00002 0.00005 -0.00003 -0.00002 0.00005 -0.00002 0.00002 -0.00003 0.00000 -0.00008 0.00009 -0.00001 -0.00008 0.00010 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00008 0.00009 -0.00001 -0.00008 0.00009 0.00004 -0.00016 0.00012 0.00000 0.00003 -0.00003 0.00001 0.00002 -0.00003 0.00017 0.00006 -0.00007 -0.00009 -0.00004 -0.00004 0.00003 -0.00001 -0.00002 0.00003 0.00006 -0.00008 0.00003 0.00006 -0.00008 -0.00007 0.00009 -0.00001 -0.00200 -0.00176 0.00197 0.00176 0.00005 -0.00005 0.00002 0.00063 0.00061 0.00103 0.00101 0.00045 0.00043 -0.00066 -0.00062 -0.00106 -0.00102 -0.00050 -0.00045 0.00026 0.00027 0.00055 0.00056 -0.00001 0.00000 0.00045 0.00019 0.00048 0.00022 -0.00004 -0.00001 -0.00006 -0.00003 -0.00039 -0.00016 -0.00044 -0.00021 0.00001 -0.00002 0.00005 0.00002 0.00004 0.00014 0.00002 0.00013 -0.00002 -0.00003 -0.00001 -0.00002 -0.00047 -0.00039 -0.00024 -0.00016 0.00045 0.00037 0.00024 0.00016 -0.00002 -0.00002 -0.00012 -0.00012 0.00099 0.00104 0.00098 0.00110 0.00115 0.00108 -0.00008 -0.00008 -0.00011 -0.00011 0.00008 0.00008 0.00011 0.00011 -0.00001 -0.00001 0.00000 0.00000 0.00009 -0.00005 0.00000 -0.00013 -0.00010 0.00004 -0.00002 0.00012 0.00001 0.00000 0.00001 -0.00001 0.00006 0.00020 0.00007 0.00020 -0.00006 -0.00020 -0.00006 -0.00020 0.00000 0.00002 0.00000 0.00002 2.66779 2.66791 2.84044 1.87426 2.89273 2.89303 2.92138 2.67400 2.68041 2.67408 2.68045 2.70425 2.67628 2.66985 2.66977 2.67991 2.87240 2.65974 2.06950 2.65971 2.06946 2.66838 2.06379 2.65902 2.06736 2.65897 2.06734 2.66866 2.07274 2.68163 2.06885 2.68169 2.06887 2.08843 2.08847 2.08506 2.66600 2.07061 2.06984 2.06984 2.07108 2.06792 1.87153 1.87906 1.87918 1.83512 1.94109 1.96163 1.96081 2.13280 2.09418 2.05475 2.13280 2.09432 2.05462 2.11648 2.08067 2.08604 2.14308 2.01243 2.12766 2.14291 2.01241 2.12784 2.06362 2.15270 2.06687 2.11708 2.06123 2.10487 2.11704 2.06135 2.10479 2.11688 2.06386 2.10244 2.08142 2.07431 2.12745 2.08134 2.07431 2.12753 2.12984 2.06809 2.08525 2.08996 2.09609 2.09713 2.09006 2.09610 2.09702 1.95323 1.95273 1.92873 1.86645 1.87966 1.87941 2.08778 2.09227 2.10314 2.09549 2.08880 2.09890 2.09546 2.08885 2.09888 2.08222 2.09584 2.10512 0.01207 -3.13515 -0.01254 3.13548 1.04519 -1.04924 3.14001 -1.94580 1.13663 0.10897 -3.09179 2.32460 -0.87616 1.94528 -1.13740 -0.10942 3.09109 -2.32549 0.87501 -3.13945 0.00340 -1.10024 2.04261 1.10480 -2.03554 -0.06747 3.08011 3.13202 -0.00358 -3.08427 0.05389 0.00076 3.13893 0.06839 -3.08004 -3.13084 0.00391 3.08431 -0.05390 -0.00097 -3.13918 -3.14052 0.00157 -0.00019 -3.14129 3.14066 -0.00087 0.00031 -3.14123 -3.13258 0.00642 0.00344 -3.14074 3.13161 -0.00702 -0.00362 3.14093 -0.00002 -3.14156 3.14110 -0.00043 -1.04034 1.05406 -3.13506 2.10174 -2.08704 0.00703 0.00214 -3.14061 -3.13594 0.00449 -0.00219 3.14043 3.13594 -0.00463 -0.00021 3.14151 3.14132 -0.00014 -0.00042 3.13959 -3.13934 0.00067 0.00033 -3.13941 3.13887 -0.00088 0.00012 3.14156 -3.14153 -0.00009 -0.00231 3.14087 3.14044 0.00044 0.00251 -3.14094 -3.14011 -0.00038 0.00000 -3.14144 3.14146 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000014 0.004176 0.000786 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.178577e-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 R40 R41 1 1 2 2 3 3 3 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 20 21 22 7 8 3 26 4 5 6 7 10 8 11 9 12 13 14 15 18 16 23 17 24 19 25 20 27 21 28 22 29 20 30 21 31 32 33 34 22 35 36 37 38 1.4118 1.4119 1.5033 0.9918 1.5307 1.5309 1.5459 1.415 1.4184 1.4151 1.4185 1.431 1.4162 1.4128 1.4128 1.4182 1.5201 1.4074 1.0951 1.4074 1.0951 1.4121 1.0921 1.4071 1.094 1.4071 1.094 1.4122 1.0968 1.419 1.0948 1.4191 1.0948 1.1051 1.1051 1.1033 1.4108 1.0957 1.0953 1.0953 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A68 7 3 2 2 2 4 4 5 3 3 7 3 3 8 3 3 9 1 1 4 1 1 5 6 6 15 4 4 16 5 5 17 6 6 19 7 7 20 8 8 21 9 9 22 10 10 20 11 11 21 9 9 9 32 32 33 12 12 22 13 13 16 14 14 17 15 15 19 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 26 4 5 6 5 6 6 7 10 10 8 11 11 9 12 12 4 13 13 5 14 14 15 18 18 16 23 23 17 24 24 19 25 25 20 27 27 21 28 28 22 29 29 20 30 30 21 31 31 32 33 34 33 34 34 22 35 35 16 36 36 17 37 37 19 38 38 118.4784 107.2378 107.6465 107.6535 105.1389 111.2258 112.404 112.3592 122.1992 119.9945 117.7234 122.1997 120.0019 117.7162 121.2595 119.2178 119.5227 122.7904 115.301 121.9076 122.7813 115.2997 121.9179 118.2351 123.3421 118.4229 121.3045 118.0945 120.6007 121.3023 118.1007 120.5967 121.2878 118.2515 120.4607 119.2572 118.8538 121.8888 119.2525 118.8537 121.8936 122.0286 118.5023 119.4691 119.7455 120.0957 120.1588 119.7511 120.0965 120.1523 111.9022 111.8798 110.5124 106.945 107.699 107.6849 119.6192 119.8784 120.5024 120.0613 119.676 120.2627 120.0594 119.679 120.2616 119.3066 120.0781 120.6153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D99 D100 D101 D102 8 8 7 7 26 26 26 2 2 5 5 6 6 2 2 4 4 6 6 2 2 4 4 5 5 3 3 10 10 3 3 7 7 3 3 11 11 3 3 8 8 3 3 12 12 3 3 9 9 1 1 4 4 1 1 5 5 6 6 18 18 6 6 6 15 15 15 4 4 23 23 5 5 24 24 6 6 25 25 7 7 27 27 8 8 28 28 9 9 29 29 10 10 30 30 11 11 31 31 12 12 35 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 7 7 8 8 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 21 21 21 21 22 22 22 4 13 5 14 4 5 6 7 10 7 10 7 10 8 11 8 11 8 11 9 12 9 12 9 12 1 13 1 13 16 23 16 23 1 14 1 14 17 24 17 24 15 18 15 18 19 25 19 25 20 27 20 27 21 28 21 28 22 29 22 29 32 33 34 32 33 34 20 30 20 30 21 31 21 31 22 35 22 35 16 36 16 36 17 37 17 37 19 38 19 38 13 36 13 36 14 37 14 37 15 38 15 0.8062 -179.5298 -0.8309 179.5491 59.8818 -60.1139 179.9082 -111.5223 65.0889 6.1845 -177.2044 133.1641 -50.2247 111.4942 -65.1328 -6.2083 177.1647 -133.2124 50.1605 -179.8922 0.179 -63.0705 117.0007 63.3007 -116.6281 -3.8915 176.4664 179.424 -0.2181 -176.7135 3.0885 0.0471 179.8491 3.9406 -176.4642 -179.3589 0.2363 176.7176 -3.0869 -0.0584 -179.8629 -179.9406 0.0815 -0.0119 -179.9899 179.9481 -0.0481 0.018 -179.9782 -179.4564 0.3903 0.2108 -179.9425 179.4022 -0.4236 -0.2214 179.9528 0.0 -179.9968 179.9791 -0.0178 -59.664 60.3336 -179.6815 120.358 -119.6443 0.3405 0.127 -179.9393 -179.6701 0.2636 -0.1299 179.9287 179.6697 -0.2716 -0.0117 179.9955 179.9844 -0.0084 -0.0291 179.8881 -179.8709 0.0462 0.0247 -179.8775 179.845 -0.0572 0.0063 179.9983 -179.9969 -0.0049 -0.1361 179.9472 179.9302 0.0136 0.1471 -179.9513 -179.9116 -0.01 -0.0004 -179.9924 179.9923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 272.21279999999985 AuxInfo=1/0/N:18,22,19,16,17,20,21,15,12,10,11,13,14,9,6,4,5,7,8,3,2,1/E:(4,5)(6,7)(10,11)(12,13)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:38OOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s1s4;s1s5;s6;s4;s5;s6;s7;s8;s9;s10;s11;s9;s12;s13s16;s14s17;s15s19;s10;s11;s12;s2;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.923369 0.000000 2.972054 1.452166 0.000000 2.462550 2.390216 1.516225 0.000000 2.462548 2.390229 1.516229 2.507508 0.000000 4.173580 2.362115 1.522376 2.527745 2.527725 0.000000 1.393451 3.460243 2.547975 1.400355 2.818255 3.682126 0.000000 1.393459 3.460249 2.547966 2.818250 1.400341 3.682094 2.385466 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4.267826 2.425176 3.644865 5.082952 0.000000 5.506352 2.638566 2.555924 3.615865 3.612556 1.416224 4.941153 4.938953 2.459862 3.769315 3.762858 0.000000 2.386261 4.665416 3.883625 2.472198 4.262016 4.930607 1.412850 3.683984 5.170647 2.822204 5.675696 6.064464 0.000000 2.386265 4.665588 3.883836 4.262106 2.472321 4.930293 3.683922 1.412810 5.172352 5.675767 2.822297 6.060909 4.770619 0.000000 5.934328 4.852373 3.878591 4.498923 4.498606 2.445266 5.486541 5.486649 1.418175 4.688819 4.687648 2.799885 6.452521 6.452484 0.000000 4.217867 4.331788 3.857955 2.463223 4.987380 4.406038 2.808446 5.094013 4.789924 1.407446 6.310037 5.136634 2.448277 6.442465 5.773715 0.000000 4.217760 4.332489 3.858138 4.987351 2.463198 4.404910 5.093818 2.808276 4.791739 6.309984 1.407426 5.129719 6.442333 2.448263 5.772475 7.443579 0.000000 3.826311 4.527706 3.069137 3.215486 3.220318 2.598024 3.622234 3.626821 1.520075 3.892152 3.899561 3.879272 4.548324 4.555211 2.524678 4.758856 4.767867 0.000000 6.711894 4.044248 3.868674 4.819045 4.815597 2.465100 6.132629 6.130210 2.854987 4.798926 4.791748 1.412055 7.188647 7.184513 2.436157 6.071030 6.062795 4.373660 0.000000 3.685224 4.998573 4.377899 2.848577 5.149133 5.190296 2.432961 4.856913 5.449662 2.444674 6.556871 6.141207 1.407102 6.059850 6.573064 1.419044 7.498016 5.041853 7.158548 0.000000 3.685178 4.999022 4.378129 5.149183 2.848661 5.189590 4.856795 2.432845 5.451646 6.556900 2.444757 6.135694 6.059800 1.407076 6.572466 7.498102 1.419080 5.050712 7.151949 7.282405 0.000000 6.895474 4.972872 4.390249 5.182324 5.180142 2.844841 6.364185 6.362761 2.475839 5.193138 5.188334 2.439921 7.359027 7.356450 1.412193 6.354755 6.349138 3.844130 1.410753 7.351201 7.346826 0.000000 4.634764 2.954034 2.723931 2.162030 4.212887 2.776416 3.412223 4.919324 3.504940 1.095139 5.244271 3.108910 3.917266 6.327134 4.312836 2.179332 6.577839 4.152256 4.016904 3.442779 7.038324 4.544636 0.000000 4.634799 2.955285 2.724300 4.213035 2.162100 2.775048 4.919303 3.412232 3.506244 5.244399 1.095116 3.100964 6.327146 3.917337 4.311170 6.578004 2.179252 4.158975 4.008062 7.038391 3.442799 4.538764 5.174895 0.000000 5.698055 2.160969 2.715495 3.796250 3.791869 2.159298 5.126392 5.123295 3.439868 3.915113 3.906733 1.092098 6.240157 6.235200 3.891881 5.272741 5.263596 4.753253 2.179474 6.296957 6.289473 3.433722 3.220536 3.210391 0.000000 3.654260 0.991781 2.031560 2.598379 2.600466 3.285585 3.317622 3.318954 4.564327 3.311946 3.315814 3.629618 4.404076 4.406242 5.730595 4.393491 4.397583 5.079361 5.036022 4.849101 4.852460 5.940643 3.448997 3.453245 3.106586 0.000000 2.563975 5.538450 4.742776 3.448463 4.843040 5.849180 2.164415 3.973629 6.003280 3.915743 6.212576 7.043198 1.093977 4.798992 7.302742 3.452600 6.781338 5.189067 8.176412 2.191599 6.175113 8.292481 5.010653 6.985051 7.223090 5.173100 0.000000 2.563942 5.538503 4.742911 4.843068 3.448547 5.848943 3.973530 2.164375 6.004763 6.212586 3.915827 7.040258 4.798953 1.093972 7.302800 6.781409 3.452621 5.194972 8.172949 6.175114 2.191620 8.290351 6.984995 5.010718 7.218942 5.174746 4.576630 0.000000 6.433586 5.857406 4.758507 5.225980 5.226476 3.435994 6.048888 6.049710 2.167668 5.412684 5.412991 3.896709 6.913357 6.914501 1.096825 6.349948 6.350519 2.691060 3.428786 7.043783 7.044843 2.172859 5.135142 5.135033 4.988691 6.693891 7.683876 7.684982 0.000000 5.312451 5.055304 4.727241 3.452002 5.971269 5.073244 3.903212 6.167207 5.433807 2.173640 7.244672 5.602685 3.440126 7.527343 6.231299 1.094771 8.434433 5.532622 6.386864 2.184763 8.555738 6.675449 2.513904 7.412476 5.712618 5.176612 4.362303 7.876109 6.782922 0.000000 5.312352 5.056275 4.727484 5.971278 3.452006 5.071948 6.167035 3.903053 5.435618 7.244661 2.173641 5.594688 7.527228 3.440080 6.229591 8.434467 1.094782 5.542127 6.376911 8.555675 2.184735 6.668507 7.412355 2.513826 5.702081 5.181276 7.876047 4.362292 6.783265 9.396208 0.000000 3.332809 4.508257 3.050907 3.392902 2.660538 2.938457 3.544522 2.882539 2.187505 4.392709 3.220630 4.265758 4.613648 3.594185 3.270741 5.290720 3.863304 1.105121 4.910454 5.382986 4.024640 4.511753 4.768365 3.694575 5.025959 4.935381 5.107706 4.249986 3.467578 6.185251 4.664790 0.000000 3.350031 4.515588 3.060520 2.664364 3.411743 2.942334 2.890642 3.566514 2.187233 3.214163 4.411638 4.267980 3.595746 4.637622 3.266287 3.853385 5.312467 1.105129 4.909489 4.018319 5.407024 4.508013 3.686236 4.783580 5.029824 4.943861 4.254121 5.131074 3.460685 4.651535 6.206122 1.776093 0.000000 4.742457 5.589951 4.155038 4.251982 4.252725 3.495879 4.577487 4.578640 2.168692 4.780412 4.781040 4.627941 5.346550 5.348150 2.590549 5.514200 5.515175 1.103295 4.838633 5.768981 5.770516 4.002562 4.987839 4.988025 5.596732 6.174668 5.907430 5.908965 2.283962 6.191751 6.192492 1.783231 1.783077 0.000000 7.662786 4.622724 4.731985 5.699981 5.695663 3.452734 7.056259 7.053049 3.950642 5.571300 5.562292 2.176228 8.092665 8.087119 3.434914 6.815937 6.805213 5.469341 1.095704 7.985101 7.976323 2.181737 4.678445 4.667481 2.511542 5.596249 9.105685 9.100966 4.341223 7.027056 7.013898 5.987324 5.986312 5.911717 0.000000 4.554519 6.050565 5.473062 3.943879 6.210279 6.253622 3.426366 5.817351 6.444120 3.438861 7.623967 7.177552 2.169264 6.939741 7.507411 2.186318 8.519428 5.961211 8.145644 1.095303 8.217836 8.295981 4.352225 8.128895 7.327093 5.854862 2.527402 6.933604 7.906691 2.521050 9.588649 6.324936 4.893170 6.591141 8.951099 0.000000 4.554528 6.051050 5.473299 6.210352 3.943967 6.252862 5.817280 3.426291 6.446173 7.624017 3.438916 7.171623 6.939750 2.169277 7.506692 8.519548 2.186341 5.970541 8.138340 8.217886 1.095308 8.291068 8.128841 4.352191 7.319032 5.858385 6.933674 2.527503 7.907799 9.588745 2.520968 4.901111 6.349358 6.592764 8.941255 9.108741 0.000000 7.948649 6.029466 5.486209 6.244047 6.241627 3.940747 7.413701 7.412039 3.462513 6.171383 6.166003 3.438574 8.361766 8.358697 2.178710 7.263760 7.257216 4.703381 2.183153 8.292027 8.286827 1.095961 5.474762 5.468277 4.348590 7.006199 9.291097 9.288522 2.501062 7.491492 7.483262 5.396284 5.391137 4.659959 2.525046 9.194449 9.188509 0.000000 0.3552183 0.3137496 0.2068180 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= 246 247 247 247 247 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 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= 12355 LenP2D= 40472. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.50D-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= 246 246 246 246 247 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -920.608233172906 -920.685830373704 -0.077597200797 -920.873531639016 -0.187701265312 -920.343514346695 0.530017292321 -920.898877647595 -0.555363300900 -920.954144472864 -0.055266825269 -920.954485033265 -0.000340560402 -920.954506001815 -0.000020968550 -920.954512694670 -0.000006692855 -920.954583910967 -0.000071216297 -920.954583450712 0.000000460255 -920.954584331279 -0.000000880567 -920.954584468218 -0.000000136939 -920.954584482593 -0.000000014375 -920.954584482865 -0.000000000272 -920.954584482946 -0.000000000081 -920.954584482919 0.000000000028 -920.954584483 17 9.172964294462e+02 -5.656732807784e+03 2.062189851462e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.21887464e-01 -2.70118847e-03 -1.35526809e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 6 6 6 6 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 1 1 0.002208524 -0.000066885 -0.002736998 -0.013527660 0.000475320 0.024057139 0.006182678 -0.000098115 -0.003772070 -0.000144306 0.004213030 -0.005242513 -0.000173764 -0.004429351 -0.005117352 -0.001291656 0.000057531 0.004842356 0.010564277 -0.004446539 -0.004085768 0.010611215 0.004371079 -0.004183794 -0.000791167 -0.000123090 -0.007377583 -0.007721055 -0.001729886 0.003711927 -0.007752559 0.001886109 0.003670023 0.000521056 0.000268986 0.013606411 -0.000357920 -0.001021156 0.001249875 -0.000355574 0.001039862 0.001198489 0.001122642 -0.000061439 -0.002899163 -0.006342906 -0.008493789 0.003564568 -0.006327541 0.008597588 0.003228609 0.010458299 -0.000171289 -0.008152024 -0.007114095 0.000069938 0.003538168 0.007680737 -0.010087786 -0.003318132 0.007701236 0.009949219 -0.003704671 -0.012602153 -0.000038020 -0.002163444 -0.001155233 0.000604377 0.000109364 -0.001141943 -0.000591630 0.000133455 0.001038364 -0.000047107 -0.002971798 0.009791795 0.000024731 0.002256282 0.003271793 0.001672024 -0.001537960 0.003266197 -0.001732314 -0.001475348 0.000232338 -0.000106048 -0.005332530 -0.001953434 -0.004127536 0.000979910 -0.001952228 0.004171556 0.000817959 0.002918005 0.001678480 -0.000203234 0.002887189 -0.001668672 -0.000169999 -0.004049040 -0.000048275 -0.002627828 -0.004238148 0.000071686 0.003766757 0.001724104 -0.002988966 -0.000865706 0.001726757 0.002955609 -0.000978216 -0.004914822 -0.000029230 -0.001815162 0.024057139 0.005124829 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -920.962570879568 -920.962596979082 -0.000026099514 -920.962595983164 0.000000995919 -920.962708191969 -0.000112208805 -920.962708531287 -0.000000339318 -920.962708361680 0.000000169606 -920.962708686232 -0.000000324551 -920.962708690329 -0.000000004097 -920.962708690946 -0.000000000617 -920.962708691029 -0.000000000084 -920.962708691009 0.000000000020 -920.962708691 11 9.162877144642e+02 -5.614015519660e+03 2.041442039959e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.818077 -18.764795 -9.983508 -9.975686 -9.975672 -9.923729 -9.923726 -9.916312 -9.916287 -9.913360 -9.913339 -9.912936 -9.911593 -9.911563 -9.911258 -9.909247 -9.909218 -9.900126 -9.897776 -9.897240 -9.893011 -9.884002 -1.002888 -0.932788 -0.792926 -0.788386 -0.772506 -0.726621 -0.702351 -0.691391 -0.686115 -0.673782 -0.667498 -0.620963 -0.604039 -0.585573 -0.569984 -0.545519 -0.533895 -0.522859 -0.505997 -0.504689 -0.470432 -0.446764 -0.437482 -0.437382 -0.423821 -0.420513 -0.408608 -0.397822 -0.393000 -0.389871 -0.385714 -0.381825 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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 1.13229 0.85935 0.94347 0.91187 1.20340 0.97570 1.26708 0.37070 0.15789 0.44991 1.13240 0.85934 0.94709 0.93104 1.09740 1.35036 0.97408 0.32598 0.54611 0.28657 1.17443 0.81356 0.72612 0.70108 0.91375 0.89502 0.71429 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-0.000020591 0.000011666 -0.000012780 -0.000018254 0.000009086 0.000002293 -0.000011242 0.000002469 -0.000008980 0.000000863 0.000002949 0.000008355 0.000004731 0.000015925 0.000003864 0.000005660 0.000005784 -0.000014263 0.000000103 -0.000037157 0.000007934 -0.000023944 -0.000001946 0.000000003 0.000023042 -0.000004616 -0.000004426 -0.000013879 -0.000003817 0.000003609 -0.000009898 -0.000006105 0.000001575 0.000015776 272.21279999999985 AuxInfo=1/0/N:18,22,19,16,17,20,21,15,12,10,11,13,14,9,6,4,5,7,8,3,2,1/E:(4,5)(6,7)(10,11)(12,13)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:38OOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s1s4;s1s5;s6;s4;s5;s6;s7;s8;s9;s10;s11;s9;s12;s13s16;s14s17;s15s19;s10;s11;s12;s2;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000228253 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C20H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.21279999999985 0 1 AuxInfo=1/0/N:18,22,19,16,17,20,21,15,12,10,11,13,14,9,6,4,5,7,8,3,2,1/E:(4,5)(6,7)(10,11)(12,13)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:38OOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s1s4;s1s5;s6;s4;s5;s6;s7;s8;s9;s10;s11;s9;s12;s13s16;s14s17;s15s19;s10;s11;s12;s2;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7956.inp" -scrdir="/scratch/" chk=000228253-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 000228253 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 12 12 12 12 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 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000231 0.000036 0.019961 0.004685 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.145105e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1735.3230810444 252 592 252 76 76 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 0 272.21279999999985 AuxInfo=1/0/N:18,22,19,16,17,20,21,15,12,10,11,13,14,9,6,4,5,7,8,3,2,1/E:(4,5)(6,7)(10,11)(12,13)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:38OOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s1s4;s1s5;s6;s4;s5;s6;s7;s8;s9;s10;s11;s9;s12;s13s16;s14s17;s15s19;s10;s11;s12;s2;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.950619 0.000000 2.998401 1.503314 0.000000 2.481778 2.449117 1.530710 0.000000 2.481760 2.449342 1.530854 2.526527 0.000000 4.247834 2.421469 1.545874 2.556667 2.556117 0.000000 1.411796 3.500657 2.579471 1.415013 2.851716 3.751934 0.000000 1.411863 3.500690 2.579638 2.851853 1.415050 3.751782 2.426398 0.000000 4.526522 3.786909 2.594895 3.190406 3.191566 1.431038 4.115716 4.116935 0.000000 3.745387 3.056919 2.554587 1.418442 3.854102 3.050972 2.425215 4.267944 3.643341 0.000000 3.745367 3.057718 2.554828 3.854135 1.418465 3.049821 4.267826 2.425176 3.644866 5.082953 0.000000 5.506352 2.638566 2.555924 3.615865 3.612556 1.416224 4.941153 4.938953 2.459862 3.769316 3.762858 0.000000 2.386261 4.665416 3.883624 2.472198 4.262016 4.930607 1.412850 3.683985 5.170646 2.822204 5.675696 6.064464 0.000000 2.386266 4.665588 3.883835 4.262106 2.472320 4.930293 3.683922 1.412810 5.172352 5.675767 2.822297 6.060909 4.770619 0.000000 5.934329 4.852373 3.878591 4.498923 4.498607 2.445266 5.486542 5.486649 1.418175 4.688820 4.687649 2.799886 6.452521 6.452485 0.000000 4.217867 4.331788 3.857955 2.463223 4.987380 4.406039 2.808446 5.094013 4.789924 1.407446 6.310038 5.136634 2.448276 6.442465 5.773715 0.000000 4.217760 4.332489 3.858139 4.987351 2.463199 4.404911 5.093818 2.808275 4.791739 6.309984 1.407426 5.129719 6.442333 2.448262 5.772476 7.443579 0.000000 3.826311 4.527706 3.069136 3.215485 3.220319 2.598024 3.622233 3.626820 1.520075 3.892151 3.899561 3.879273 4.548324 4.555210 2.524678 4.758855 4.767867 0.000000 6.711894 4.044248 3.868674 4.819044 4.815598 2.465099 6.132629 6.130209 2.854987 4.798926 4.791748 1.412055 7.188647 7.184513 2.436157 6.071030 6.062795 4.373661 0.000000 3.685223 4.998573 4.377898 2.848578 5.149132 5.190296 2.432961 4.856913 5.449661 2.444674 6.556871 6.141206 1.407102 6.059850 6.573064 1.419043 7.498016 5.041852 7.158547 0.000000 3.685178 4.999022 4.378129 5.149183 2.848660 5.189590 4.856795 2.432845 5.451645 6.556900 2.444756 6.135694 6.059800 1.407076 6.572466 7.498102 1.419079 5.050712 7.151948 7.282404 0.000000 6.895475 4.972873 4.390249 5.182324 5.180143 2.844840 6.364185 6.362761 2.475840 5.193138 5.188335 2.439921 7.359027 7.356450 1.412192 6.354755 6.349138 3.844131 1.410754 7.351201 7.346826 0.000000 4.634763 2.954034 2.723930 2.162030 4.212886 2.776416 3.412222 4.919324 3.504939 1.095139 5.244271 3.108910 3.917265 6.327134 4.312836 2.179332 6.577839 4.152256 4.016904 3.442779 7.038323 4.544636 0.000000 4.634799 2.955285 2.724300 4.213035 2.162101 2.775049 4.919303 3.412231 3.506244 5.244399 1.095116 3.100964 6.327146 3.917336 4.311171 6.578004 2.179252 4.158975 4.008062 7.038391 3.442798 4.538765 5.174895 0.000000 5.698055 2.160969 2.715496 3.796250 3.791869 2.159298 5.126392 5.123296 3.439869 3.915113 3.906734 1.092098 6.240156 6.235200 3.891882 5.272741 5.263597 4.753254 2.179474 6.296957 6.289473 3.433723 3.220536 3.210392 0.000000 3.654260 0.991781 2.031561 2.598379 2.600466 3.285586 3.317622 3.318955 4.564327 3.311946 3.315815 3.629618 4.404076 4.406242 5.730596 4.393491 4.397584 5.079361 5.036023 4.849101 4.852460 5.940644 3.448997 3.453245 3.106586 0.000000 2.563975 5.538450 4.742775 3.448463 4.843039 5.849181 2.164415 3.973629 6.003279 3.915742 6.212576 7.043197 1.093978 4.798992 7.302742 3.452599 6.781338 5.189066 8.176412 2.191598 6.175112 8.292481 5.010653 6.985051 7.223089 5.173100 0.000000 2.563942 5.538503 4.742911 4.843068 3.448547 5.848944 3.973530 2.164375 6.004763 6.212586 3.915828 7.040258 4.798953 1.093973 7.302801 6.781409 3.452621 5.194972 8.172949 6.175113 2.191620 8.290351 6.984995 5.010718 7.218943 5.174746 4.576630 0.000000 6.433587 5.857407 4.758507 5.225980 5.226476 3.435994 6.048888 6.049710 2.167669 5.412684 5.412991 3.896710 6.913357 6.914501 1.096825 6.349948 6.350519 2.691061 3.428787 7.043783 7.044843 2.172859 5.135142 5.135033 4.988692 6.693892 7.683876 7.684983 0.000000 5.312451 5.055304 4.727241 3.452002 5.971269 5.073244 3.903212 6.167207 5.433807 2.173640 7.244672 5.602685 3.440125 7.527343 6.231299 1.094771 8.434433 5.532622 6.386864 2.184763 8.555737 6.675449 2.513904 7.412476 5.712618 5.176613 4.362302 7.876109 6.782923 0.000000 5.312352 5.056274 4.727483 5.971277 3.452006 5.071948 6.167034 3.903052 5.435618 7.244660 2.173640 5.594688 7.527228 3.440079 6.229592 8.434467 1.094782 5.542128 6.376911 8.555675 2.184735 6.668507 7.412354 2.513826 5.702081 5.181276 7.876046 4.362292 6.783265 9.396207 0.000000 3.332810 4.508257 3.050907 3.392902 2.660539 2.938457 3.544523 2.882539 2.187505 4.392708 3.220630 4.265758 4.613648 3.594185 3.270741 5.290720 3.863304 1.105121 4.910453 5.382985 4.024640 4.511753 4.768365 3.694575 5.025959 4.935382 5.107707 4.249987 3.467578 6.185251 4.664791 0.000000 3.350031 4.515588 3.060520 2.664364 3.411744 2.942334 2.890642 3.566514 2.187232 3.214163 4.411638 4.267980 3.595747 4.637622 3.266287 3.853385 5.312467 1.105128 4.909489 4.018319 5.407024 4.508013 3.686236 4.783581 5.029825 4.943861 4.254120 5.131074 3.460685 4.651535 6.206122 1.776093 0.000000 4.742457 5.589951 4.155038 4.251981 4.252726 3.495879 4.577487 4.578640 2.168692 4.780411 4.781040 4.627942 5.346550 5.348150 2.590550 5.514200 5.515175 1.103295 4.838633 5.768981 5.770515 4.002562 4.987839 4.988025 5.596733 6.174669 5.907429 5.908965 2.283962 6.191751 6.192492 1.783231 1.783077 0.000000 7.662786 4.622724 4.731985 5.699980 5.695664 3.452734 7.056259 7.053049 3.950642 5.571300 5.562292 2.176228 8.092665 8.087118 3.434913 6.815938 6.805213 5.469341 1.095704 7.985101 7.976322 2.181737 4.678445 4.667481 2.511543 5.596249 9.105685 9.100966 4.341223 7.027057 7.013898 5.987324 5.986312 5.911717 0.000000 4.554518 6.050565 5.473062 3.943879 6.210278 6.253622 3.426365 5.817351 6.444120 3.438861 7.623967 7.177553 2.169264 6.939741 7.507411 2.186317 8.519428 5.961210 8.145643 1.095303 8.217835 8.295982 4.352226 8.128895 7.327093 5.854862 2.527401 6.933604 7.906691 2.521050 9.588648 6.324936 4.893170 6.591141 8.951099 0.000000 4.554529 6.051050 5.473299 6.210352 3.943967 6.252862 5.817280 3.426290 6.446172 7.624017 3.438915 7.171622 6.939750 2.169277 7.506692 8.519547 2.186341 5.970541 8.138340 8.217886 1.095308 8.291068 8.128841 4.352191 7.319032 5.858385 6.933674 2.527503 7.907799 9.588745 2.520968 4.901111 6.349358 6.592764 8.941254 9.108741 0.000000 7.948650 6.029467 5.486210 6.244047 6.241628 3.940747 7.413702 7.412039 3.462514 6.171383 6.166004 3.438574 8.361766 8.358697 2.178710 7.263760 7.257217 4.703382 2.183153 8.292027 8.286826 1.095961 5.474763 5.468278 4.348591 7.006199 9.291097 9.288523 2.501063 7.491493 7.483262 5.396284 5.391138 4.659960 2.525046 9.194450 9.188509 0.000000 C20H16O2 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 0 272.21279999999985 AuxInfo=1/0/N:18,22,19,16,17,20,21,15,12,10,11,13,14,9,6,4,5,7,8,3,2,1/E:(4,5)(6,7)(10,11)(12,13)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:38OOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s1s4;s1s5;s6;s4;s5;s6;s7;s8;s9;s10;s11;s9;s12;s13s16;s14s17;s15s19;s10;s11;s12;s2;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3552183 0.3137496 0.2068180 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= 12355 LenP2D= 40472. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.50D-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= 246 246 246 246 247 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -920.634307849929 -920.691782803828 -0.057474953899 -920.876509132731 -0.184726328903 -920.884801992906 -0.008292860175 -920.960194645415 -0.075392652509 -920.962390068235 -0.002195422820 -920.962561221438 -0.000171153202 -920.962596069868 -0.000034848430 -920.962709527513 -0.000113457645 -920.962707681530 0.000001845983 -920.962710253793 -0.000002572263 -920.962710262562 -0.000000008768 -920.962710281116 -0.000000018554 -920.962710283058 -0.000000001943 -920.962710283135 -0.000000000076 -920.962710283176 -0.000000000041 -920.962710283 16 9.162877023204e+02 -5.614015559501e+03 2.041442065853e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428971. IVT= 212578 IEndB= 212578 NGot= 939524096 MDV= 431192138 LenX= 431192138 LenY= 431128193 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= 31878 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= 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516227635. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 5.10D+02 1.01D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 1.22D+02 2.73D+00. 114 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 6.64D-01 8.15D-02. 114 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 3.30D-04 1.80D-03. 84 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 8.43D-08 2.40D-05. 14 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 1.02D-11 2.49D-07. 3 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 3.14D-15 4.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 557 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.016 0.103 244.342 -23.507 0.060 152.960 489.083 0.071 435.573 -86.600 0.212 309.105 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4342.800S Sat Jan 6 23:33:01 2018 -18.81808 -18.76479 -9.98351 -9.97569 -9.97567 -9.92373 -9.92373 -9.91631 -9.91629 -9.91336 -9.91334 -9.91293 -9.91159 -9.91156 -9.91126 -9.90925 -9.90922 -9.90013 -9.89778 -9.89724 -9.89301 -9.88400 -1.00289 -0.93279 -0.79293 -0.78839 -0.77251 -0.72662 -0.70235 -0.69139 -0.68612 -0.67378 -0.66750 -0.62096 -0.60404 -0.58557 -0.56998 -0.54552 -0.53389 -0.52286 -0.50600 -0.50469 -0.47043 -0.44676 -0.43748 -0.43738 -0.42382 -0.42051 -0.40861 -0.39782 -0.39300 -0.38987 -0.38571 -0.38183 -0.37052 -0.36975 -0.35644 -0.34364 -0.34283 -0.33541 -0.33396 -0.32057 -0.31545 -0.31543 -0.30571 -0.30494 -0.29910 -0.29006 -0.27595 -0.25189 -0.23950 -0.23171 -0.22240 -0.21238 -0.20951 -0.19635 -0.05967 -0.05078 -0.04186 -0.03143 -0.02605 -0.02511 0.04641 0.05794 0.07758 0.09020 0.09230 0.09909 0.10108 0.11375 0.12630 0.12775 0.12865 0.13368 0.13664 0.14093 0.14183 0.14957 0.15210 0.15237 0.15880 0.16989 0.17194 0.18287 0.18866 0.19270 0.20287 0.20744 0.21416 0.22403 0.22412 0.23916 0.24109 0.24247 0.25614 0.25892 0.27134 0.27349 0.27849 0.28089 0.28872 0.29405 0.29452 0.30158 0.31359 0.31437 0.32286 0.32948 0.33881 0.33935 0.34879 0.35770 0.35932 0.36080 0.36179 0.36279 0.36476 0.37271 0.37352 0.38062 0.38571 0.39207 0.39311 0.40144 0.40618 0.40641 0.41488 0.41629 0.42757 0.43570 0.43656 0.44777 0.46205 0.46991 0.48525 0.48658 0.49598 0.49848 0.50390 0.50741 0.50927 0.53507 0.54505 0.54734 0.55271 0.57384 0.57507 0.59637 0.59877 0.61482 0.62373 0.62441 0.62527 0.62795 0.63452 0.64910 0.65326 0.67109 0.68851 0.69357 0.70826 0.73154 0.73566 0.76025 0.80374 0.81745 0.83933 0.84794 0.86541 0.87330 0.89214 0.91115 0.93164 0.93455 0.94123 0.94949 0.95331 0.95850 0.97440 0.97474 1.00036 1.01806 1.02045 1.04593 1.05562 1.05589 1.08809 1.10155 1.11217 1.13871 1.14683 1.15480 1.17030 1.17758 1.19528 1.21657 1.22053 1.25141 1.28146 1.29300 1.30261 1.35124 1.35884 1.41162 1.43614 1.49080 1.50404 1.52678 1.78370 1.81591 22.27325 22.39144 22.39504 22.53405 22.54921 22.57099 22.57498 22.58059 22.59183 22.65396 22.65935 22.67077 22.67280 22.69110 22.69236 22.71891 22.76769 22.78111 22.78404 22.80660 41.54938 41.57425 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 C C C C 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 H H -0.271671 -0.450360 -0.100299 0.285783 0.286172 0.308802 0.090016 0.089521 0.287101 -0.343279 -0.343105 -0.402047 -0.364871 -0.364700 -0.426790 -0.257927 -0.257929 -0.865815 -0.244342 -0.222364 -0.222384 -0.243315 0.263060 0.263023 0.304390 0.347237 0.259632 0.259648 0.228650 0.230665 0.230630 0.251997 0.252089 0.226591 0.226587 0.232344 0.232346 0.224912 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 C C C C C C C C C C C C C C C C C C C C -0.271671 -0.103123 -0.100299 0.285783 0.286172 0.308802 0.090016 0.089521 0.287101 -0.080219 -0.080082 -0.097657 -0.105239 -0.105052 -0.198140 -0.027262 -0.027298 -0.135138 -0.017755 0.009981 0.009962 -0.018404 0.00000 -3.01073862e-01 -7.36161128e-05 2.17014225e-01 2.49016320e+02 1.03423561e-01 2.44341822e+02 -2.35067163e+01 6.04028592e-02 1.52960274e+02 -8.2150 -4.4735 -0.0006 0.0005 0.0006 8.1894 32.7818 36.8260 58.9771 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 32.6346 36.7808 58.9758 82.3041 118.5582 133.7827 180.9488 181.5930 209.1974 220.4139 272.7026 281.4724 293.4565 295.4538 327.8166 328.5426 361.7268 383.9104 410.6982 449.4592 453.8483 477.1332 513.6933 514.1210 533.6441 549.3095 578.2390 582.6457 615.2494 625.0904 644.6244 672.6817 728.8088 732.6900 737.4947 763.1786 765.7111 771.6733 772.2592 796.0813 855.8309 864.6255 869.2924 883.3271 893.0585 918.4127 926.9077 958.0014 960.1736 967.0934 986.2383 986.7366 992.6090 999.2352 1030.0902 1035.2984 1043.6268 1052.5821 1091.6605 1100.7577 1109.2655 1155.0181 1164.4318 1167.4346 1171.5309 1175.5482 1194.1313 1209.1880 1211.3771 1229.6452 1271.6839 1281.5363 1287.3641 1311.2472 1368.0780 1383.5453 1393.2350 1400.9576 1431.7765 1433.2459 1447.8488 1466.3983 1473.0075 1474.3718 1475.8693 1487.9804 1575.4417 1583.2041 1597.7312 1609.0367 1610.8884 1628.1924 2983.8450 3063.7888 3082.6522 3117.5027 3132.4625 3135.7900 3135.8939 3146.7765 3146.9392 3154.2496 3161.4914 3161.7852 3173.7721 3174.1290 3183.3132 3551.4177 3.4738 5.1543 4.8455 4.8375 3.7617 1.6677 5.3681 1.9934 4.5692 2.8064 5.3668 3.3754 1.5403 5.4360 2.4197 4.6962 4.6140 4.5669 5.2319 3.1288 3.5823 3.2759 3.9040 3.9440 5.5753 3.9550 5.1101 6.3937 5.9004 6.1844 6.4944 6.3544 3.8669 4.8320 2.9764 2.2331 1.3283 1.3096 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