Gaussian 09 GINC-KIMIK2132 CBGUSER 000038197 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 404.20659999999975 0 1 AuxInfo=1/0/N:15,16,17,18,25,26,29,30,23,24,21,22,19,20,27,28,11,12,9,10,13,14,1,2,5,7,6,8,3,4/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,23.1,24.1,25.1,26.1,27.1,28.1/rA:46O1O1OOO1O1O1O1NNN2N2NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10;s5s7;s6s8;;s15;s15;s16;s1s9s17;s2s10s18;s3;s4;s11s21;s12s22;s21;s22;s3s13;s4s14;s25s27;s26s28;s15;s15;s16;s16;s17;s17;s18;s18;s9;s10;s23;s24;s25;s26;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12888.inp" -scrdir="/scratch/" chk=000038197.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000038197 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 16 16 16 16 16 16 16 16 14 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 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 2 2 2 2 2 2 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 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 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 6 7 8 9 9 9 10 10 10 11 12 13 14 15 15 15 15 16 16 16 17 17 17 18 18 18 21 21 22 22 23 24 25 25 26 26 27 28 29 30 19 20 21 27 22 28 13 14 13 14 11 19 39 12 20 40 23 24 27 28 16 17 31 32 18 33 34 19 35 36 20 37 38 23 25 24 26 41 42 29 43 30 44 29 30 45 46 1.2281 1.2281 1.3589 1.3587 1.3589 1.3587 1.2658 1.2658 1.2659 1.2659 1.3525 1.3838 1.0151 1.3524 1.3839 1.0151 1.2943 1.2943 1.3961 1.3962 1.5332 1.5291 1.0972 1.0953 1.5262 1.0957 1.0971 1.5196 1.0965 1.0964 1.5188 1.0959 1.0961 1.4535 1.3755 1.4534 1.3755 1.1059 1.106 1.4153 1.0808 1.4153 1.0808 1.3755 1.3755 1.0808 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A69 A70 A71 A72 A73 A74 A75 A76 21 22 11 11 19 12 12 20 9 10 5 5 7 6 6 8 16 16 16 17 17 31 15 15 15 18 18 33 15 15 15 19 19 35 16 16 16 20 20 37 1 1 9 2 2 10 3 3 23 4 4 24 11 11 21 12 12 22 21 21 29 22 22 30 3 3 13 4 4 14 25 25 27 26 26 28 3 4 9 9 9 10 10 10 11 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 27 28 19 39 39 20 40 40 23 24 7 27 27 8 28 28 17 31 32 31 32 32 18 33 34 33 34 34 19 35 36 35 36 36 20 37 38 37 38 38 9 17 17 10 18 18 23 25 25 24 26 26 21 41 41 22 42 42 29 43 43 30 44 44 13 29 29 14 30 30 27 45 45 28 46 46 106.6258 106.627 118.7863 118.1354 123.0549 118.7993 118.0839 123.0953 113.9663 113.978 120.6418 119.6867 119.6715 120.645 119.6841 119.6708 114.1369 108.766 109.9595 108.4386 109.1124 106.1081 114.1738 109.6902 108.7727 109.5416 108.4029 105.9226 114.2972 109.543 109.7146 107.8333 108.1103 107.0809 112.4075 110.1818 109.9604 108.6064 108.1199 107.4127 124.9818 123.3681 111.63 125.1384 123.3607 111.5001 117.956 110.5684 131.4756 117.9547 110.561 131.4844 121.9163 122.0188 116.0648 121.8994 122.0211 116.0794 106.1147 126.6381 127.2471 106.1196 126.6297 127.2507 115.5128 110.5594 133.9278 115.5122 110.5614 133.9264 106.1317 127.2394 126.6289 106.131 127.237 126.632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 21 21 28 28 22 22 19 39 11 11 39 39 20 40 12 12 40 40 9 9 10 10 5 5 7 7 6 6 8 8 17 17 17 31 31 31 32 32 32 16 16 16 31 31 31 32 32 32 15 15 15 33 33 33 34 34 34 15 15 35 35 36 36 16 16 37 37 38 38 3 3 25 25 3 3 23 23 4 4 26 26 4 4 24 24 21 21 43 43 22 22 44 44 3 3 13 13 4 4 14 14 3 3 3 3 4 4 4 4 9 9 9 9 9 9 10 10 10 10 10 10 11 11 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 21 21 27 27 22 22 28 28 11 11 19 19 19 19 12 12 20 20 20 20 23 23 24 24 27 27 27 27 28 28 28 28 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 25 25 25 25 24 24 24 24 26 26 26 26 29 29 29 29 30 30 30 30 29 29 29 29 30 30 30 30 23 25 13 29 24 26 14 30 23 23 1 17 1 17 24 24 2 18 2 18 21 41 22 42 3 29 3 29 4 30 4 30 18 33 34 18 33 34 18 33 34 19 35 36 19 35 36 19 35 36 20 37 38 20 37 38 20 37 38 1 9 1 9 1 9 2 10 2 10 2 10 11 41 11 41 29 43 29 43 12 42 12 42 30 44 30 44 27 45 27 45 28 46 28 46 25 45 25 45 26 46 26 46 -179.9976 0.007 -179.9606 -0.0013 -179.9954 0.012 -179.9761 -0.0013 -179.9965 1.7097 -0.0042 -178.4154 178.2007 -0.2105 179.9984 1.633 -0.0065 179.6651 178.2721 -2.0564 179.9428 0.0921 -179.9913 0.1342 179.9619 0.0149 -0.0932 179.9598 179.9518 -0.0154 -0.0818 179.951 176.658 53.2881 -62.1402 -62.124 174.5061 59.0778 53.6707 -69.6993 174.8724 -58.7451 62.373 179.6493 179.8557 -59.0262 58.2501 64.7013 -174.1806 -56.9043 -56.7073 -177.9896 63.8007 66.743 -54.5394 -172.7491 -178.1136 60.6041 -57.6056 121.5542 -60.0045 -0.5043 177.9369 -115.962 62.4793 119.6798 -59.9987 -118.141 62.1806 -1.8838 178.4377 -179.9683 -0.1092 0.026 179.8851 -0.0097 179.9837 179.9957 -0.0109 -179.9817 -0.1001 0.0091 179.8907 -0.0176 179.9791 179.9911 -0.0122 0.0084 179.9739 -179.9849 -0.0194 0.016 179.9711 -179.9806 -0.0255 -0.0045 -179.9702 179.9444 -0.0213 -0.0093 -179.9648 179.9591 0.0037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 276 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 46 46 46 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= 22578 NPrTT= 118048 LenC2= 17807 LenP2D= 53510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 1.88D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00012 0.00256 0.00408 0.00458 0.00974 0.01216 0.01430 0.01464 0.01666 0.01871 0.01892 0.01924 0.01930 0.01966 0.01980 0.02020 0.02040 0.02054 0.02079 0.02134 0.02152 0.02223 0.02240 0.02299 0.02324 0.02383 0.02667 0.02892 0.03104 0.03338 0.03450 0.03573 0.03671 0.04231 0.04628 0.04693 0.04804 0.04887 0.05313 0.05454 0.08292 0.08459 0.09235 0.09348 0.09833 0.10833 0.11096 0.12256 0.12688 0.12928 0.14750 0.15741 0.15984 0.15997 0.16000 0.16000 0.16006 0.16090 0.16519 0.20039 0.21167 0.21748 0.22085 0.22132 0.22761 0.22872 0.23120 0.23498 0.23962 0.24724 0.24759 0.24880 0.24954 0.24973 0.24997 0.25008 0.25019 0.25047 0.25201 0.25385 0.25529 0.27069 0.29012 0.29652 0.30294 0.30468 0.30795 0.32898 0.33065 0.33130 0.34006 0.34039 0.34087 0.34121 0.34153 0.34198 0.34224 0.34484 0.35891 0.35896 0.35900 0.35941 0.37813 0.37917 0.40043 0.41020 0.44411 0.44626 0.44871 0.45146 0.45486 0.46237 0.48147 0.48619 0.49051 0.49255 0.49719 0.51195 0.52460 0.54238 0.55683 0.68679 0.69682 0.72683 0.75923 0.77437 0.77679 0.86591 0.91407 0.98882 1.47923 3.57098 RFO step: Lambda=-7.42901234D-07. 1 2 3 0.00176830 0.00000292 0.00000000 0.00000115 0.00000098 0.00000098 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 R42 R43 R44 R45 R46 R47 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 A69 A70 A71 A72 A73 A74 A75 A76 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 2.37081 2.36883 2.66989 2.63891 2.67045 2.64137 2.44782 2.44818 2.44664 2.44934 2.60118 2.68232 1.95194 2.59607 2.68386 1.95140 2.49726 2.49769 2.71033 2.70717 2.92246 2.93917 2.09122 2.09522 2.93506 2.09566 2.09116 2.89510 2.08414 2.09322 2.89897 2.09424 2.08467 2.72660 2.65197 2.72627 2.65291 2.09109 2.09043 2.70185 2.05478 2.70138 2.05475 2.63140 2.63327 2.05334 2.05365 1.84240 1.84253 2.10584 2.10771 2.06905 2.10704 2.10581 2.07017 2.05192 2.05175 2.18985 2.02717 2.06616 2.18767 2.02875 2.06676 1.96931 1.91146 1.91386 1.89858 1.91836 1.84829 1.96853 1.91709 1.91153 1.92988 1.89680 1.83508 1.96145 1.92323 1.91321 1.85610 1.92847 1.87899 1.99133 1.91386 1.92779 1.90988 1.84594 1.87040 2.14195 2.16893 1.97163 2.14070 2.16628 1.97616 2.01372 1.91301 2.35586 2.01416 1.91324 2.35557 2.08341 2.17219 2.02744 2.07864 2.17476 2.02973 1.87209 2.18068 2.23035 1.87214 2.18008 2.23091 2.05352 1.94190 2.28773 2.05567 1.94063 2.28682 1.85535 2.23977 2.18800 1.85621 2.23826 2.18871 -3.10327 0.00670 3.13072 -0.00276 -3.11679 0.00594 3.12767 -0.00303 -3.13537 0.04341 0.02680 3.13047 3.13202 -0.04750 -3.11069 0.01074 -0.02178 3.11005 3.13957 -0.01178 -3.09932 0.02297 -3.12300 0.00662 -2.98531 0.14626 0.15546 -2.99615 -3.02860 0.09953 0.11068 -3.04438 2.96374 0.80239 -1.20470 -1.20195 2.91988 0.91280 0.81915 -1.34220 2.93390 -1.01578 1.05087 3.11575 -3.14056 -1.07391 0.99097 1.12630 -3.09024 -1.02536 -0.96882 -3.11799 1.10770 1.18544 -0.96372 -3.02122 -3.09193 1.04210 -1.01540 1.90808 -1.19491 -0.19770 2.98250 -2.23201 0.94818 2.19108 -0.94058 -1.94078 1.21074 0.06872 -3.06295 -3.11684 0.04249 0.06686 -3.05700 -0.00808 -3.13798 3.09313 -0.03678 -3.11495 0.03764 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0.00026 -0.00019 0.00005 0.00005 -0.00004 -0.00005 -0.00012 0.00007 0.00003 -0.00015 0.00005 0.00003 -0.00010 -0.00012 0.00015 0.00010 0.00000 0.00005 -0.00002 0.00001 0.00005 0.00000 0.00000 -0.00007 0.00000 0.00003 -0.00005 0.00002 -0.00003 -0.00003 -0.00004 -0.00004 -0.00006 0.00004 0.00003 0.00004 0.00001 0.00003 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 0.00006 0.00004 -0.00010 0.00000 0.00002 -0.00002 0.00004 0.00001 0.00000 -0.00004 0.00004 0.00000 -0.00003 0.00003 0.00006 0.00006 -0.00002 0.00001 -0.00017 0.00006 -0.00004 0.00001 0.00007 -0.00008 0.00001 0.00004 -0.00027 0.00016 -0.00009 0.00012 0.00009 0.00000 -0.00032 -0.00003 0.00010 0.00011 0.00005 0.00012 -0.00001 0.00017 -0.00017 0.00000 0.00013 -0.00013 -0.00002 -0.00007 0.00009 -0.00012 -0.00008 0.00019 0.00006 0.00002 -0.00009 0.00004 0.00007 -0.00011 0.00005 0.00003 -0.00008 0.00006 0.00006 -0.00012 0.00003 0.00011 -0.00014 0.00003 0.00011 -0.00014 -0.00008 -0.00002 0.00009 -0.00006 -0.00008 0.00015 0.00037 0.00035 -0.00044 -0.00024 0.00033 0.00005 -0.00012 -0.00029 0.00025 0.00033 0.00044 0.00002 0.00036 -0.00006 -0.00040 -0.00088 -0.00019 -0.00021 0.00027 0.00025 0.00036 0.00007 0.00023 -0.00026 -0.00060 -0.00083 -0.00021 -0.00045 -0.00057 -0.00035 -0.00056 -0.00034 0.00034 0.00047 0.00038 0.00044 0.00057 0.00047 0.00053 0.00067 0.00057 0.00048 0.00057 0.00061 0.00036 0.00045 0.00049 0.00037 0.00046 0.00051 0.00112 0.00123 0.00104 0.00104 0.00114 0.00095 0.00105 0.00115 0.00096 -0.00041 0.00002 -0.00053 -0.00010 -0.00064 -0.00021 -0.00088 -0.00086 -0.00106 -0.00104 -0.00084 -0.00082 -0.00024 0.00003 -0.00021 0.00006 -0.00032 0.00001 -0.00035 -0.00002 -0.00062 -0.00017 -0.00023 0.00022 0.00021 0.00019 -0.00016 -0.00018 0.00017 0.00015 -0.00018 -0.00019 -0.00038 0.00008 -0.00036 0.00010 0.00005 0.00007 0.00028 0.00029 0.00042 -0.00002 0.00022 -0.00022 2.37077 2.36880 2.67005 2.63872 2.67072 2.64117 2.44786 2.44823 2.44660 2.44930 2.60107 2.68239 1.95197 2.59592 2.68391 1.95143 2.49716 2.49757 2.71048 2.70727 2.92246 2.93922 2.09120 2.09523 2.93511 2.09566 2.09115 2.89502 2.08413 2.09325 2.89891 2.09426 2.08464 2.72657 2.65193 2.72624 2.65285 2.09113 2.09046 2.70189 2.05479 2.70141 2.05476 2.63138 2.63324 2.05333 2.05364 1.84238 1.84250 2.10590 2.10776 2.06895 2.10704 2.10582 2.07015 2.05196 2.05176 2.18985 2.02713 2.06620 2.18768 2.02872 2.06678 1.96937 1.91152 1.91384 1.89859 1.91819 1.84835 1.96849 1.91710 1.91160 1.92980 1.89681 1.83513 1.96118 1.92340 1.91313 1.85622 1.92856 1.87899 1.99101 1.91383 1.92789 1.90999 1.84599 1.87052 2.14194 2.16909 1.97146 2.14070 2.16641 1.97603 2.01370 1.91294 2.35594 2.01404 1.91316 2.35576 2.08347 2.17221 2.02735 2.07868 2.17483 2.02962 1.87214 2.18071 2.23026 1.87221 2.18014 2.23079 2.05355 1.94201 2.28759 2.05571 1.94074 2.28667 1.85528 2.23975 2.18809 1.85615 2.23818 2.18886 -3.10291 0.00705 3.13028 -0.00301 -3.11646 0.00598 3.12755 -0.00332 -3.13512 0.04374 0.02724 3.13049 3.13237 -0.04756 -3.11109 0.00986 -0.02198 3.10984 3.13984 -0.01153 -3.09895 0.02303 -3.12277 0.00636 -2.98590 0.14543 0.15525 -2.99661 -3.02917 0.09917 0.11012 -3.04472 2.96408 0.80287 -1.20432 -1.20152 2.92045 0.91327 0.81968 -1.34153 2.93447 -1.01530 1.05143 3.11636 -3.14020 -1.07347 0.99146 1.12667 -3.08978 -1.02485 -0.96770 -3.11676 1.10874 1.18648 -0.96257 -3.02026 -3.09088 1.04325 -1.01444 1.90767 -1.19489 -0.19823 2.98240 -2.23265 0.94797 2.19020 -0.94144 -1.94184 1.20970 0.06788 -3.06377 -3.11708 0.04252 0.06665 -3.05693 -0.00840 -3.13797 3.09278 -0.03680 -3.11557 0.03747 0.05153 -3.07862 -0.00640 -3.13791 3.11074 -0.02078 0.00632 3.13598 3.13545 -0.01808 0.00419 -3.14078 3.13533 -0.00965 -0.00204 -3.13215 -3.13388 0.01920 -0.00051 -3.13884 -3.12953 0.01532 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000309 0.000057 0.006219 0.001769 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.657048e-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 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 6 7 8 9 9 9 10 10 10 11 12 13 14 15 15 15 15 16 16 16 17 17 17 18 18 18 21 21 22 22 23 24 25 25 26 26 27 28 29 30 19 20 21 27 22 28 13 14 13 14 11 19 39 12 20 40 23 24 27 28 16 17 31 32 18 33 34 19 35 36 20 37 38 23 25 24 26 41 42 29 43 30 44 29 30 45 46 1.2546 1.2535 1.4128 1.3965 1.4131 1.3978 1.2953 1.2955 1.2947 1.2961 1.3765 1.4194 1.0329 1.3738 1.4202 1.0326 1.3215 1.3217 1.4342 1.4326 1.5465 1.5553 1.1066 1.1087 1.5532 1.109 1.1066 1.532 1.1029 1.1077 1.5341 1.1082 1.1032 1.4429 1.4034 1.4427 1.4039 1.1066 1.1062 1.4298 1.0873 1.4295 1.0873 1.3925 1.3935 1.0866 1.0867 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 A69 A70 A71 A72 A73 A74 A75 A76 21 22 11 11 19 12 12 20 9 10 5 5 7 6 6 8 16 16 16 17 17 31 15 15 15 18 18 33 15 15 15 19 19 35 16 16 16 20 20 37 1 1 9 2 2 10 3 3 23 4 4 24 11 11 21 12 12 22 21 21 29 22 22 30 3 3 13 4 4 14 25 25 27 26 26 28 3 4 9 9 9 10 10 10 11 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 27 28 19 39 39 20 40 40 23 24 7 27 27 8 28 28 17 31 32 31 32 32 18 33 34 33 34 34 19 35 36 35 36 36 20 37 38 37 38 38 9 17 17 10 18 18 23 25 25 24 26 26 21 41 41 22 42 42 29 43 43 30 44 44 13 29 29 14 30 30 27 45 45 28 46 46 105.5616 105.5694 120.6558 120.7632 118.5477 120.7242 120.654 118.612 117.5665 117.5566 125.4693 116.1482 118.3825 125.3444 116.239 118.4164 112.833 109.5184 109.6559 108.7806 109.9138 105.899 112.7884 109.841 109.5223 110.574 108.6787 105.1426 112.3825 110.1932 109.6189 106.3467 110.493 107.6583 114.0949 109.656 110.454 109.4281 105.7648 107.1661 122.7249 124.2703 112.9662 122.653 124.1187 113.2257 115.3775 109.6074 134.9807 115.403 109.6205 134.9642 119.3706 124.4572 116.1636 119.0974 124.6043 116.2949 107.2627 124.944 127.7894 107.2658 124.9096 127.8217 117.6579 111.2625 131.0775 117.7814 111.19 131.0249 106.3039 128.3293 125.3631 106.3529 128.2428 125.4039 -DE/DX = 0.0|-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 = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 27 27 21 21 28 28 22 22 19 39 11 11 39 39 20 40 12 12 40 40 9 9 10 10 5 5 7 7 6 6 8 8 17 17 17 31 31 31 32 32 32 16 16 16 31 31 31 32 32 32 15 15 15 33 33 33 34 34 34 15 15 35 35 36 36 16 16 37 37 38 38 3 3 25 25 3 3 23 23 4 4 26 26 4 4 24 24 21 21 43 43 22 22 44 44 3 3 13 13 4 4 14 3 3 3 3 4 4 4 4 9 9 9 9 9 9 10 10 10 10 10 10 11 11 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 21 21 27 27 22 22 28 28 11 11 19 19 19 19 12 12 20 20 20 20 23 23 24 24 27 27 27 27 28 28 28 28 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 25 25 25 25 24 24 24 24 26 26 26 26 29 29 29 29 30 30 30 30 29 29 29 29 30 30 30 23 25 13 29 24 26 14 30 23 23 1 17 1 17 24 24 2 18 2 18 21 41 22 42 3 29 3 29 4 30 4 30 18 33 34 18 33 34 18 33 34 19 35 36 19 35 36 19 35 36 20 37 38 20 37 38 20 37 38 1 9 1 9 1 9 2 10 2 10 2 10 11 41 11 41 29 43 29 43 12 42 12 42 30 44 30 44 27 45 27 45 28 46 28 46 25 45 25 45 26 46 26 -177.8044 0.3842 179.3771 -0.1583 -178.5788 0.3402 179.2023 -0.1734 -179.6433 2.4874 1.5356 179.363 179.4513 -2.7213 -178.2294 0.6154 -1.248 178.1929 179.884 -0.675 -177.5778 1.3159 -178.9348 0.3792 -171.0454 8.3802 8.9074 -171.667 -173.5261 5.7024 6.3415 -174.43 169.8098 45.9737 -69.024 -68.8669 167.2971 52.2994 46.9338 -76.9022 168.1001 -58.1998 60.2101 178.5192 -179.9406 -61.5307 56.7783 64.5322 -177.0579 -58.7488 -55.5095 -178.6474 63.4666 67.9209 -55.2169 -173.103 -177.1543 59.7078 -58.1782 109.3249 -68.4633 -11.3273 170.8845 -127.8848 54.327 125.5399 -53.8915 -111.1986 69.37 3.9374 -175.494 -178.582 2.4343 3.8307 -175.153 -0.4629 -179.7931 177.2231 -2.1071 -178.4734 2.1564 2.9658 -176.4044 -0.3783 -179.8 178.2416 -1.1801 0.3529 179.6696 179.6582 -1.0251 0.2619 -179.9584 179.6616 -0.5587 -0.1199 -179.4626 -179.5739 1.0833 -0.0535 -179.8413 -179.3214 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 404.20659999999975 AuxInfo=1/0/N:15,16,17,18,25,26,29,30,23,24,21,22,19,20,27,28,11,12,9,10,13,14,1,2,5,7,6,8,3,4/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,23.1,24.1,25.1,26.1,27.1,28.1/rA:46O1O1OOO1O1O1O1NNN2N2NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10;s5s7;s6s8;;s15;s15;s16;s1s9s17;s2s10s18;s3;s4;s11s21;s12s22;s21;s22;s3s13;s4s14;s25s27;s26s28;s15;s15;s16;s16;s17;s17;s18;s18;s9;s10;s23;s24;s25;s26;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.630325 0.000000 6.325306 7.766550 0.000000 7.643745 6.328392 4.027820 0.000000 9.461293 10.878882 3.494645 5.549459 0.000000 10.709883 9.464418 5.388106 3.494710 4.578767 0.000000 8.924585 9.337228 2.611062 4.647792 2.199534 4.117667 0.000000 9.201409 8.927669 4.581831 2.611069 4.257453 2.199599 4.327973 0.000000 2.317722 5.324556 4.624684 6.060517 8.044353 9.036678 7.099367 7.861820 0.000000 5.330669 2.319415 6.219217 4.624736 9.239307 8.044367 8.023480 7.099548 4.124790 0.000000 2.745053 6.203927 3.603403 5.474745 6.884101 8.234984 6.187879 6.928374 1.352546 4.639703 0.000000 6.147486 2.748196 5.581187 3.603250 8.410705 6.883932 7.056260 6.187759 4.556858 1.352449 4.846583 0.000000 8.524717 9.706723 2.330115 4.744639 1.265761 4.404032 1.265896 4.054782 6.946951 8.152504 5.862000 7.318024 0.000000 9.553674 8.527850 4.632075 2.330146 4.484240 1.265819 3.998393 1.265872 7.966287 6.947009 7.164418 5.861844 4.110563 0.000000 3.530813 3.631441 7.228686 7.458039 10.685762 10.763452 9.478099 9.734026 2.978891 3.532142 4.256207 4.516819 9.528587 9.678270 0.000000 3.715607 3.490241 7.586380 7.171573 10.908712 10.622310 9.854967 9.425371 3.612358 2.938036 4.636680 4.200075 9.814901 9.468723 1.533215 0.000000 2.422886 5.091333 7.003846 7.967641 10.444317 11.159969 9.411501 10.006391 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6.260642 2.410615 4.668054 5.831627 7.170184 4.941504 6.067631 2.219618 4.739225 1.294280 4.575683 4.727823 6.179300 4.965566 5.405439 4.613865 6.197237 3.494772 5.639913 1.453496 4.535024 0.000000 6.186445 4.032593 4.770164 2.410552 7.357492 5.831625 6.196291 4.941450 4.634306 2.219691 4.551836 1.294290 6.340389 4.727793 5.287939 4.911299 6.054444 4.611419 5.525218 3.494982 4.621172 1.453380 4.134481 0.000000 5.290032 8.490072 2.247622 5.000554 4.298623 6.694013 4.464470 5.219057 4.389891 6.602946 3.049491 6.358232 3.617552 5.762772 7.230521 7.383134 6.709095 8.203354 5.309073 7.734973 1.375470 5.544297 2.579296 5.479394 0.000000 8.351054 5.293099 4.952436 2.247609 6.787894 4.298591 5.230399 4.464431 6.418217 4.389611 6.228004 3.049248 5.811467 3.617534 7.230155 7.162639 8.009396 6.707145 7.558804 5.308814 5.485798 1.375512 5.347348 2.579316 6.478735 0.000000 7.187150 8.983629 1.358741 4.452373 2.302544 5.088461 2.302482 4.188356 5.750576 7.297976 4.582228 6.642807 1.396124 4.456443 8.445582 8.702267 8.152781 9.264591 6.934837 8.461300 2.179289 5.169985 3.547771 5.676327 2.230926 5.722054 0.000000 8.834995 7.190238 4.365497 1.358744 5.185245 2.302600 4.168576 2.302491 7.110158 5.750506 6.495682 4.582005 4.488332 1.396166 8.560124 8.382863 9.076780 8.150385 8.282406 6.934784 5.078981 2.179361 5.522366 3.547710 5.697575 2.230868 4.609317 0.000000 6.705070 9.419673 2.247424 5.035219 2.979261 5.946914 3.637760 4.609599 5.688112 7.544163 4.379874 7.095385 2.550639 5.193048 8.497866 8.644401 8.051635 9.348641 6.688151 8.740629 2.230641 5.823951 3.668031 6.089375 1.415329 6.610123 1.375518 5.432075 0.000000 9.261749 6.708113 4.926160 2.247425 6.002282 2.979238 4.555835 3.637727 7.341785 5.687887 6.935532 4.379623 5.188898 2.550634 8.489214 8.429441 9.146274 8.049556 8.549831 6.687919 5.715623 2.230724 5.919805 3.668013 6.564610 1.415302 5.402082 1.375484 6.389860 0.000000 4.405393 3.724935 8.177951 8.354488 11.652873 11.634740 10.347879 10.705311 3.963257 4.228558 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9.601439 8.248913 3.819507 3.777240 2.459350 2.481149 4.941894 5.620274 0.000000 5.855304 2.535270 9.027951 7.943966 12.301602 11.336579 11.019641 10.406860 5.455765 3.320602 6.520063 4.472846 11.165897 10.261916 2.852609 2.161651 4.283285 1.096066 5.135888 2.131531 8.328898 6.859129 7.055341 5.535117 9.176118 7.437808 10.204405 9.035139 10.333224 8.819363 2.667782 3.153814 3.062133 2.458393 4.493055 4.947980 1.766751 0.000000 3.228869 4.731166 4.612854 5.916101 8.104515 8.849289 6.901251 7.898093 1.015080 3.856111 2.038286 4.140365 6.931906 7.839921 2.787142 3.663485 2.559990 4.562162 2.116022 4.207730 3.827939 5.251901 2.374625 4.393467 4.858282 5.925894 5.865302 6.870541 6.035549 6.918107 3.661869 2.196360 3.395285 4.493712 3.624394 2.587842 5.347415 5.203130 0.000000 4.772370 3.230341 6.105135 4.612243 9.074421 8.103947 8.078952 6.900827 3.897335 1.015091 4.269446 2.037673 8.049426 6.931351 3.614834 2.763236 4.510831 2.557727 4.210241 2.116493 5.447852 3.827094 4.539531 2.373896 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5.417288 1.087343 6.974740 3.317576 6.071798 2.265342 7.142884 8.295667 6.991506 6.299450 7.900322 7.083791 6.883698 8.332162 9.108706 5.113789 5.907683 4.098793 4.574527 0.000000 8.358639 4.700151 5.626949 3.345721 7.993670 5.187885 6.145516 5.631827 6.510745 4.363329 6.400829 3.026841 6.833242 4.708820 7.109468 7.185248 7.948204 6.534107 7.584306 5.025892 6.036080 2.213648 5.652572 3.048411 7.117843 1.087328 6.567321 3.318959 7.416259 2.265402 7.715564 6.108430 7.017884 8.268038 8.957184 8.149254 6.915883 7.071038 6.062645 5.107013 5.031216 4.099121 7.798690 0.000000 7.453703 10.441943 3.342841 5.222870 2.837639 6.031604 4.221138 3.982007 6.724609 8.369599 5.356116 7.845937 2.970225 5.096533 9.637291 9.706653 9.079958 10.336385 7.635354 9.710120 3.340353 6.378709 4.755689 6.640410 2.269764 7.309375 2.207035 5.654574 1.086580 6.920612 10.696892 9.207968 8.773733 10.456422 9.731940 9.306395 10.539358 11.346664 7.234673 7.925401 5.470889 5.987219 2.769967 8.308276 0.000000 10.010486 7.438680 5.416019 3.344265 6.512672 2.832717 4.683192 4.226146 8.126055 6.717505 7.605433 5.349722 5.565618 2.969821 9.448164 9.551759 10.020327 9.077008 9.369975 7.626623 6.334696 3.340492 6.547605 4.755648 7.190330 2.268862 5.869811 2.208478 6.937768 1.086744 10.165174 8.455541 9.187360 10.639069 11.050206 10.159088 9.382708 9.722904 7.794466 7.231439 6.028066 5.473666 8.081576 2.768972 7.629458 0.000000 0.2384355 0.0882802 0.0686776 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= 312 313 314 314 314 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 22578 NPrTT= 118048 LenC2= 17775 LenP2D= 53635. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 1.86D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 315 315 315 315 315 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1546.58058130421 -1546.62623866087 -0.045657356656 -1541.30789595261 5.318342708258 -1546.65864512629 -5.350749173677 -1546.73514509455 -0.076499968261 -1547.23825274391 -0.503107649360 -1547.16846214391 0.069790599991 -1547.35318985062 -0.184727706710 -1547.41017813770 -0.056988287075 -1547.41340883835 -0.003230700648 -1547.41413845666 -0.000729618311 -1547.41440463336 -0.000266176697 -1547.41455493344 -0.000150300088 -1547.41456267085 -0.000007737410 -1547.41462966700 -0.000066996150 -1547.41462587236 0.000003794643 -1547.41463075193 -0.000004879566 -1547.41463062618 0.000000125744 -1547.41463075733 -0.000000131146 -1547.41463085483 -0.000000097503 -1547.41463085652 -0.000000001686 -1547.41463085686 -0.000000000342 -1547.41463085690 -0.000000000044 -1547.41463085696 -0.000000000055 -1547.41463086 24 1.543030469735e+03 -9.384637312765e+03 3.411496211529e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1546673095. IVT= 353962 IEndB= 353962 NGot= 4160749568 MDV= 2632539326 LenX= 2632539326 LenY= 2632428661 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= 55278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.80239711e+00 4.70902965e-02 -2.01600642e-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 39 40 41 42 43 44 45 46 8 8 8 8 8 8 8 8 7 7 7 7 7 7 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 0.003252020 0.021768023 -0.032092933 0.003197306 -0.021279815 0.032561157 -0.006526233 -0.022555470 0.029622864 -0.005895638 0.021378201 -0.030554621 0.026479630 0.022356751 -0.028613420 0.025747074 -0.021746428 0.029517133 -0.015390754 -0.025427767 0.032865553 -0.014641900 0.024412308 -0.034021065 0.004177293 0.004877987 -0.007057547 0.004448302 -0.005886561 0.007035572 0.004237757 0.009525148 -0.014656371 0.003887831 -0.009254868 0.015049795 0.015662736 -0.004651196 0.005679007 0.015875861 0.003881433 -0.005661384 -0.001316923 -0.005570235 0.001745832 -0.002804891 0.008636377 -0.002724196 -0.006431745 0.003129980 -0.002034319 -0.003823323 -0.003832618 0.002212928 -0.026646750 -0.015033705 0.024473722 -0.026710466 0.014645238 -0.023949312 -0.048495798 -0.000045058 -0.000253397 -0.048274485 0.001503296 0.000196744 0.035732146 -0.009564018 0.012450060 0.035945993 0.008013928 -0.012907164 0.002991602 0.013310219 -0.017725710 0.002586785 -0.012542401 0.018264338 0.006584096 0.005110771 -0.007219070 0.006383827 -0.005027733 0.007400509 0.010924396 0.011119285 -0.014621989 0.010693067 -0.010793435 0.015164348 -0.004322149 -0.002293704 0.004339459 0.005578190 -0.006387272 0.005108914 0.005763272 0.005203379 -0.005338991 -0.004455908 0.002996536 -0.003995531 -0.001691097 0.003547893 -0.003199580 -0.001425531 0.002105286 0.007811733 -0.001886098 -0.001881540 -0.007886075 -0.001912317 -0.003275198 0.003222926 -0.007668181 -0.008011087 0.011237300 -0.007551169 0.007678851 -0.011525709 0.003290766 -0.001353805 0.002310580 0.003322347 0.001103334 -0.002326794 -0.003280318 0.001464926 -0.001866353 -0.003326315 -0.001365321 0.001948626 0.003872497 0.000924444 -0.001747080 0.003843197 -0.000914361 0.001759512 0.048495798 0.014620978 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1547.44998862451 -1547.45130012863 -0.001311504118 -1547.45119873958 0.000101389045 -1547.45131114817 -0.000112408594 -1547.45131182049 -0.000000672319 -1547.45131876012 -0.000006939626 -1547.45132779283 -0.000009032707 -1547.45132428613 0.000003506700 -1547.45132854824 -0.000004262116 -1547.45132866345 -0.000000115209 -1547.45132878242 -0.000000118972 -1547.45132880308 -0.000000020654 -1547.45132880664 -0.000000003565 -1547.45132880690 -0.000000000258 -1547.45132880691 -0.000000000009 -1547.45132880698 -0.000000000067 -1547.45132881 16 1.540881343010e+03 -9.415873417294e+03 3.429020481428e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1546673095. IVT= 353962 IEndB= 353962 NGot= 4160749568 MDV= 2632539326 LenX= 2632539326 LenY= 2632428661 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= 55278 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13255 0.85913 0.98049 0.84796 1.33207 1.00310 1.03398 0.44496 0.32546 0.23639 1.13255 0.85913 0.98123 0.84685 1.33281 1.01429 1.02143 0.44400 0.28792 0.27133 1.13240 0.85921 0.96020 0.90051 0.98687 1.21762 1.21157 0.18125 0.41509 0.37314 1.13241 0.85920 0.96058 0.89937 0.98643 1.21313 1.21558 0.18226 0.39548 0.39219 1.13279 0.85879 0.99377 0.93472 1.05570 1.08707 1.13372 0.28354 0.35272 0.36529 1.13279 0.85879 0.99396 0.93551 1.05613 1.11536 1.10431 0.28226 0.35373 0.36245 1.13278 0.85879 0.99222 0.93876 1.36985 0.96715 0.94125 0.45375 0.29111 0.26432 1.13277 0.85880 0.99002 0.94515 1.37093 0.93805 0.97225 0.45518 0.25796 0.29641 1.15924 0.83104 0.83722 0.72851 0.92880 1.13568 1.01394 0.08616 0.41528 0.23301 1.15924 0.83104 0.83701 0.72911 0.92905 1.09406 1.05691 0.08279 0.35012 0.29387 1.15990 0.83014 0.90361 0.76851 0.85295 0.92311 1.08584 -0.07819 0.24956 0.22643 1.15990 0.83013 0.90471 0.76538 0.85540 0.98474 1.02139 -0.07707 0.23665 0.23410 1.15960 0.83053 0.88858 0.64107 0.98291 0.97381 0.97321 0.13530 0.19881 0.17071 1.15960 0.83053 0.88934 0.63587 0.98320 0.97058 0.97696 0.13528 0.16276 0.20601 1.17430 0.81425 0.72297 0.63487 0.92766 0.84483 0.88167 0.22579 0.03651 0.11389 1.17429 0.81425 0.72199 0.63837 0.92993 0.84742 0.88000 0.23105 0.04785 0.10346 1.17425 0.81416 0.72222 0.68133 0.88455 0.87917 0.92011 0.17256 0.09821 0.19984 1.17425 0.81417 0.72211 0.67493 0.88315 0.87259 0.92859 0.16075 0.08515 0.21635 1.17459 0.81405 0.79470 0.25755 0.86910 0.75414 0.84115 0.07996 0.13740 0.05987 1.17459 0.81406 0.79470 0.26083 0.86830 0.78875 0.80641 0.08296 0.11135 0.08994 1.17447 0.81399 0.78128 0.33056 0.82018 0.85182 0.85592 -0.14201 0.11887 0.00463 1.17447 0.81398 0.78202 0.33307 0.81955 0.84915 0.85659 -0.13989 0.06409 0.05987 1.17430 0.81415 0.76218 0.51790 0.87994 0.83891 0.90527 0.01655 0.22795 0.23731 1.17429 0.81416 0.76183 0.51805 0.87771 0.86701 0.88164 0.02012 0.22558 0.23775 1.17434 0.81418 0.75560 0.52881 0.90904 0.83071 0.88873 0.07298 0.19464 0.14922 1.17434 0.81418 0.75533 0.52979 0.90903 0.86012 0.85983 0.07408 0.17283 0.16927 1.17435 0.81408 0.78150 0.24406 0.74520 0.90202 0.88801 -0.08886 0.15558 0.06956 1.17434 0.81409 0.77989 0.24441 0.74562 0.89758 0.89556 -0.08278 0.11482 0.10845 1.17437 0.81417 0.76050 0.50875 0.92619 0.81466 0.87903 0.07646 0.18776 0.14878 1.17438 0.81416 0.76018 0.51114 0.92625 0.84367 0.84917 0.07575 0.17063 0.17070 0.51208 0.25154 0.51508 0.27509 0.51566 0.27379 0.51173 0.25172 0.50763 0.24172 0.50880 0.25468 0.50711 0.24752 0.50741 0.24613 0.49190 0.20755 0.49138 0.20543 0.50649 0.24768 0.50595 0.24509 0.50555 0.20128 0.50512 0.19894 0.50377 0.20116 0.50360 0.19993 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 39 40 41 42 43 44 45 46 O O O O O O O O N N N N N N 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 -0.196078 -0.191526 -0.237855 -0.236630 -0.198101 -0.195290 -0.209965 -0.217522 -0.368878 -0.363201 0.078159 0.084680 0.045472 0.049879 -0.376747 -0.388602 -0.546400 -0.532040 0.217489 0.208106 0.390299 0.387108 -0.374467 -0.378138 -0.318255 -0.318822 0.314506 0.308025 -0.290667 -0.296028 0.236379 0.209834 0.210550 0.236549 0.250648 0.236521 0.245376 0.246451 0.300546 0.303188 0.245839 0.248952 0.293171 0.295949 0.295071 0.296462 0.00000 -4.05014753e+00 1.47142488e-01 5.90077614e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.2944 0.3740 0.1500 10.3023 -205.9072 -180.9581 -169.8182 -5.6765 -3.8467 9.5303 -20.3461 4.6031 15.7430 -5.6765 -3.8467 9.5303 -448.7796 2.7769 -3.4636 110.3696 6.4772 -16.7541 7.7117 -1.7042 3.3033 -98.8440 -14341.1877 -4927.2676 -761.8976 -320.2348 -120.5104 -286.4487 119.6929 -97.2750 106.4227 -3381.8593 -2415.9378 -878.5553 251.0636 -20.1244 -45.4362 0 -1547.4513288 6.334E-9 9.495E-5 -15.1267991,3.4222762,11.7045229,-4.2203018,-2.8599173,7.0855467 C01 [X(C16H16N6O8)] -4.0501475 0.1471425 0.0590078 @ -0.000009673 -0.000032755 -0.000108478 0.000006829 0.000024227 0.000020403 -0.000313981 0.000052475 -0.000143595 -0.000306037 -0.000111169 0.000132188 -0.000042582 -0.000042143 0.000075858 -0.000045333 0.000061725 -0.000079110 0.000029340 0.000026290 0.000045599 0.000042198 0.000020285 -0.000088467 -0.000094585 0.000010512 0.000133585 0.000094090 0.000133629 -0.000126151 0.000074422 0.000096897 -0.000289841 0.000050964 -0.000186227 0.000186064 0.000004248 0.000012678 -0.000133087 -0.000020019 -0.000109151 0.000210841 -0.000007249 -0.000115291 -0.000122442 0.000010534 0.000094382 0.000042642 0.000025138 0.000239582 0.000090246 0.000050665 -0.000082456 -0.000031664 0.000070480 -0.000082090 0.000203523 -0.000095675 -0.000049234 -0.000048537 0.000274617 -0.000155284 0.000174289 0.000339397 0.000157651 -0.000189185 -0.000024386 -0.000013545 0.000167414 -0.000097218 0.000147454 -0.000090920 0.000024672 0.000069853 -0.000018172 -0.000007716 -0.000051595 0.000048173 0.000067635 0.000092582 -0.000019903 0.000069817 -0.000041639 0.000017931 -0.000068455 -0.000097476 0.000043931 -0.000063795 0.000034148 -0.000081642 0.000004846 0.000018078 0.000001879 -0.000004565 0.000010104 0.000018401 -0.000021302 -0.000022958 -0.000002834 0.000008575 -0.000022623 -0.000000125 0.000002150 -0.000026736 -0.000019544 0.000013433 -0.000056046 -0.000036220 0.000012707 0.000026903 0.000016997 0.000012253 0.000012097 0.000013536 -0.000018661 -0.000036769 -0.000028951 -0.000032310 -0.000022089 0.000000748 -0.000000457 0.000013690 -0.000019922 -0.000012796 -0.000033858 0.000026331 0.000022060 -0.000002034 -0.000009812 0.000006986 0.000013532 0.000009870 -0.000019944 0.000022481 0.000008312 -0.000011317 0.000001912 -0.000000160 404.20659999999975 AuxInfo=1/0/N:15,16,17,18,25,26,29,30,23,24,21,22,19,20,27,28,11,12,9,10,13,14,1,2,5,7,6,8,3,4/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,23.1,24.1,25.1,26.1,27.1,28.1/rA:46O1O1OOO1O1O1O1NNN2N2NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10;s5s7;s6s8;;s15;s15;s16;s1s9s17;s2s10s18;s3;s4;s11s21;s12s22;s21;s22;s3s13;s4s14;s25s27;s26s28;s15;s15;s16;s16;s17;s17;s18;s18;s9;s10;s23;s24;s25;s26;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000038197 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C16H16N6O8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 404.20659999999975 0 1 AuxInfo=1/0/N:15,16,17,18,25,26,29,30,23,24,21,22,19,20,27,28,11,12,9,10,13,14,1,2,5,7,6,8,3,4/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,23.1,24.1,25.1,26.1,27.1,28.1/rA:46O1O1OOO1O1O1O1NNN2N2NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10;s5s7;s6s8;;s15;s15;s16;s1s9s17;s2s10s18;s3;s4;s11s21;s12s22;s21;s22;s3s13;s4s14;s25s27;s26s28;s15;s15;s16;s16;s17;s17;s18;s18;s9;s10;s23;s24;s25;s26;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15380.inp" -scrdir="/scratch/" chk=000038197-Freq.chk nprocshared=8 mem=31GB #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 000038197 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 16 16 16 16 16 16 16 16 14 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 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 2 2 2 2 2 2 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 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| 0.000352 0.000100 0.092068 0.025403 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.444084e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2898.5202649046 332 784 332 109 109 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 46 46 46 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 0 0 0 0 0 0 0 0 404.20659999999975 AuxInfo=1/0/N:15,16,17,18,25,26,29,30,23,24,21,22,19,20,27,28,11,12,9,10,13,14,1,2,5,7,6,8,3,4/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,23.1,24.1,25.1,26.1,27.1,28.1/rA:46O1O1OOO1O1O1O1NNN2N2NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10;s5s7;s6s8;;s15;s15;s16;s1s9s17;s2s10s18;s3;s4;s11s21;s12s22;s21;s22;s3s13;s4s14;s25s27;s26s28;s15;s15;s16;s16;s17;s17;s18;s18;s9;s10;s23;s24;s25;s26;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.478965 0.000000 6.390981 7.901823 0.000000 7.180317 6.386993 3.437793 0.000000 9.488186 11.184462 3.572577 5.389782 0.000000 10.508847 9.481184 5.035538 3.576874 4.569541 0.000000 9.091238 9.649249 2.705971 4.278100 2.302269 3.563578 0.000000 8.843291 9.088765 3.729433 2.705781 3.468471 2.302416 3.257359 0.000000 2.348215 5.381651 4.719207 5.705991 8.163323 8.898489 7.322526 7.553534 0.000000 4.910189 2.347239 6.239743 4.717760 9.441677 8.166365 8.239124 7.321926 3.964067 0.000000 2.802610 6.154575 3.628518 4.923348 6.928342 7.980217 6.316864 6.440899 1.376488 4.375243 0.000000 5.723026 2.801372 5.490588 3.627082 8.560572 6.928367 7.188948 6.316441 4.335095 1.373783 4.483028 0.000000 8.636895 9.980346 2.422097 4.407145 1.295330 4.087155 1.294706 3.032523 7.122503 8.328520 5.960663 7.413419 0.000000 9.265098 8.630187 4.053183 2.423341 4.177073 1.295522 3.248679 1.296136 7.747841 7.121866 6.790159 5.958710 3.527213 0.000000 3.484692 3.763427 7.476526 7.444824 11.001193 10.854995 9.887950 9.804551 3.093328 3.506502 4.361340 4.517201 9.881462 9.766139 0.000000 3.538653 3.611362 7.865551 7.316286 11.261578 10.853297 10.287794 9.702853 3.744532 2.995967 4.740463 4.286641 10.197556 9.720426 1.546501 0.000000 2.466910 5.212143 7.165778 7.781838 10.622978 11.127622 9.721519 9.870743 2.461467 4.536070 3.758381 5.424010 9.577112 9.991252 1.555342 2.584090 0.000000 4.954241 2.466162 8.330678 7.170078 11.671976 10.633655 10.528264 9.726404 4.785488 2.467553 5.666397 3.761251 10.567316 9.582839 2.581609 1.553168 3.964494 0.000000 1.254579 5.635096 6.016810 6.815193 9.353895 10.139068 8.668831 8.684267 1.419419 4.316500 2.429380 5.059658 8.381391 8.948200 2.565320 3.067819 1.532019 4.429198 0.000000 5.417207 1.253528 7.431521 6.015358 10.734171 9.355307 9.409030 8.668070 4.596204 1.420235 5.330127 2.428581 9.580716 8.379768 3.074490 2.590586 4.452617 1.534068 4.708266 0.000000 5.057316 7.459285 1.412844 3.766094 4.546683 6.082977 4.087957 4.461715 3.639266 5.605933 2.387154 5.143388 3.589405 4.948675 6.541532 6.855813 6.095486 7.494673 4.816267 6.805422 0.000000 6.881463 5.051436 4.105418 1.413144 6.589393 4.549196 5.184125 4.089144 5.273403 3.634839 4.819963 2.383871 5.489299 3.589817 6.520619 6.419192 7.080857 6.096471 6.344593 4.812409 4.273560 0.000000 4.119508 6.330633 2.413567 4.103922 5.881925 6.883417 5.054435 5.499252 2.307524 4.642975 1.321493 4.348346 4.816351 5.757112 5.174575 5.641428 4.762129 6.334311 3.616329 5.691134 1.442854 4.121886 0.000000 5.695866 4.118440 4.504686 2.414013 7.381035 5.887031 6.173609 5.054816 4.316402 2.305268 4.047512 1.321721 6.290670 4.817821 5.284228 5.035759 5.899302 4.765410 5.196532 3.615549 4.209371 1.442683 3.729399 0.000000 5.298769 8.491868 2.301358 4.386397 4.278823 6.439079 4.548758 4.468465 4.459432 6.445330 3.087904 6.097794 3.675106 5.281017 7.387571 7.528418 6.813802 8.252654 5.383216 7.711161 1.403361 5.156011 2.629419 5.051066 0.000000 8.062169 5.287313 4.804127 2.302196 7.011940 4.278035 5.285369 4.551319 6.263654 4.452471 5.932347 3.082228 5.888563 3.674430 7.283632 7.307049 7.963212 6.811384 7.394715 5.375887 5.270598 1.403860 5.102150 2.629564 6.257823 0.000000 7.239863 9.120153 1.396450 3.923555 2.317846 4.766502 2.344938 3.193297 5.855040 7.323223 4.623987 6.569632 1.434248 3.856820 8.696502 8.974216 8.316074 9.455485 7.052866 8.594205 2.237140 4.932906 3.578010 5.444350 2.258544 5.629244 0.000000 8.479990 7.233380 3.867720 1.397749 5.104277 2.317696 3.747417 2.345090 6.849686 5.853370 6.072588 4.622079 4.173235 1.432572 8.590674 8.556270 8.957325 8.320097 8.045878 7.050625 4.609922 2.238527 5.080399 3.579688 5.238739 2.259850 4.161754 0.000000 6.728514 9.474708 2.302041 4.481047 2.926704 5.691887 3.681658 3.718644 5.776128 7.469833 4.426559 6.922673 2.573060 4.670053 8.694952 8.841153 8.179901 9.455899 6.780902 8.782418 2.281335 5.525168 3.714574 5.761805 1.429760 6.459014 1.392476 4.999523 0.000000 8.984242 6.716727 4.681860 2.302931 6.174377 2.924164 4.449311 3.684510 7.175390 5.770473 6.629555 4.421395 5.157878 2.571889 8.548412 8.594457 9.093003 8.179071 8.388165 6.774311 5.452771 2.281577 5.631540 3.714843 6.304513 1.429507 5.220648 1.393464 6.182517 0.000000 4.401207 3.947999 8.430601 8.384579 11.982424 11.741662 10.776398 10.801295 4.071647 4.280183 5.390304 5.277776 10.836770 10.695708 1.106625 2.181713 2.179900 2.898415 3.506819 3.522494 7.552117 7.374906 6.153813 6.181590 8.442602 8.012719 9.688619 9.474546 9.739290 9.319251 0.000000 3.941268 3.130241 6.780171 6.668255 10.332386 9.984367 9.060644 9.088607 2.838384 2.955290 4.046493 3.724996 9.161472 8.948865 1.108744 2.185065 2.196164 2.730274 2.855789 2.618304 5.998444 5.670265 4.608007 4.544645 6.993684 6.324837 8.061337 7.729888 8.214948 7.594723 1.768097 0.000000 2.836034 4.104446 7.184911 6.666671 10.472391 10.234389 9.664291 8.920061 3.266905 2.787327 4.025177 4.031749 9.468228 9.049964 2.187622 1.108975 2.729001 2.202892 2.613104 2.923462 6.094106 5.931748 4.999787 4.515181 6.635504 6.977210 8.199476 7.975085 7.957616 8.176638 3.091122 2.637355 0.000000 3.768633 4.480849 8.804464 8.328894 12.163883 11.886007 11.288849 10.655082 4.504528 4.022431 5.508889 5.349491 11.137816 10.731590 2.181739 1.106592 2.902037 2.176639 3.541408 3.523203 7.717445 7.475799 6.528182 6.070942 8.283586 8.390444 9.870738 9.597972 9.637504 9.673121 2.463963 3.090287 1.759405 0.000000 2.557335 5.935533 8.072568 8.693497 11.454076 12.087268 10.681508 10.731505 3.361746 5.292840 4.539179 6.310750 10.460709 10.920443 2.195372 2.840611 1.102878 4.326992 2.124738 5.119174 6.919556 8.029473 5.659936 6.784828 7.491723 8.964496 9.154032 9.916264 8.894480 10.101151 2.527824 3.109092 3.023718 2.722396 0.000000 3.220235 5.634686 7.197248 8.145936 10.665916 11.331914 9.669753 10.177731 2.705919 5.199182 4.030610 5.913238 9.596035 10.249231 2.191570 3.532861 1.107686 4.763406 2.182262 5.070057 6.235311 7.439528 4.863506 6.394284 7.058712 8.204926 8.398032 9.224051 8.370747 9.293637 2.490587 2.521783 3.770098 3.877739 1.784503 0.000000 5.335673 3.121514 8.793487 7.348332 11.990939 10.815261 10.967977 9.843443 5.467087 2.810640 6.186115 4.111239 10.942806 9.749916 3.531662 2.190540 4.762090 1.108226 5.041669 2.170832 7.923991 6.349985 6.889149 4.994993 8.547372 7.132312 9.820338 8.532069 9.728408 8.463357 3.888471 3.759803 2.508613 2.506872 4.991533 5.666152 0.000000 5.724150 2.538038 9.199228 8.071799 12.597744 11.463110 11.348304 10.679308 5.525315 3.365076 6.534829 4.535617 11.458582 10.461772 2.867811 2.196996 4.349689 1.103157 5.116668 2.118936 8.408872 6.915032 7.180646 5.659265 9.233649 7.483200 10.378259 9.152897 10.438866 8.887945 2.748624 3.075201 3.114226 2.506554 4.625941 5.015182 1.779543 0.000000 3.250717 4.937192 4.806725 5.748662 8.349694 8.838404 7.244063 7.733850 1.032923 3.899286 2.101458 4.133959 7.222610 7.767548 2.927775 3.879544 2.561318 4.740931 2.117310 4.363505 3.971336 5.147975 2.532725 4.300568 5.017783 5.946195 6.074737 6.773716 6.221657 6.913092 3.768424 2.386544 3.657629 4.729467 3.616466 2.505018 5.569239 5.349204 0.000000 4.187411 3.250067 6.139034 4.805180 9.284968 8.358465 8.316430 7.242147 3.642527 1.032638 3.940752 2.097664 8.244406 7.224458 3.468281 2.710704 4.264045 2.569497 3.816955 2.118498 5.317567 3.966851 4.423690 2.527703 5.976805 5.013124 7.128365 6.074836 7.084847 6.218955 4.379900 3.169291 2.152810 3.648894 4.910163 5.071462 2.706290 3.629762 3.848668 0.000000 4.777927 5.921848 2.552518 4.093218 6.113296 6.724937 4.881338 5.691242 2.602958 4.566442 2.150705 4.096723 4.928053 5.710297 5.111501 5.762668 4.877153 6.306153 4.020373 5.486055 2.171242 3.880050 1.106557 3.657743 3.532572 4.609459 3.911696 4.893233 4.390012 5.194244 5.987100 4.360361 5.301086 6.725466 5.884484 4.816863 6.976396 7.048751 2.363434 4.593655 0.000000 5.069532 4.778726 4.314108 2.555210 7.114613 6.124142 6.235144 4.882664 4.020829 2.603713 3.541587 2.152050 6.121677 4.933347 5.302832 4.915511 5.714291 4.883315 4.789615 4.021750 3.757709 2.172322 3.419030 1.106209 4.360035 3.534244 5.114704 3.916062 5.174319 4.392802 6.301611 4.738376 4.182684 5.868339 6.508140 6.313134 4.996386 5.889765 4.269426 2.360662 3.681209 0.000000 4.715405 8.660643 3.345095 5.077884 5.189214 7.354793 5.628892 5.277799 4.373155 6.525121 3.034370 6.395858 4.709541 6.155282 7.225520 7.258176 6.540456 8.105878 5.036417 7.759896 2.213544 5.761945 3.049017 5.417287 1.087343 6.974739 3.317576 6.071798 2.265342 7.142884 8.295667 6.991506 6.299450 7.900322 7.083790 6.883698 8.332162 9.108705 5.113789 5.907682 4.098793 4.574526 0.000000 8.358639 4.700151 5.626949 3.345720 7.993670 5.187885 6.145516 5.631826 6.510745 4.363329 6.400829 3.026840 6.833242 4.708821 7.109467 7.185247 7.948204 6.534107 7.584305 5.025892 6.036080 2.213647 5.652572 3.048411 7.117843 1.087329 6.567321 3.318959 7.416259 2.265401 7.715565 6.108430 7.017883 8.268038 8.957184 8.149254 6.915882 7.071038 6.062645 5.107013 5.031216 4.099121 7.798690 0.000000 7.453704 10.441943 3.342840 5.222871 2.837640 6.031604 4.221139 3.982007 6.724610 8.369600 5.356116 7.845937 2.970226 5.096533 9.637291 9.706653 9.079958 10.336386 7.635354 9.710120 3.340353 6.378710 4.755689 6.640411 2.269764 7.309375 2.207035 5.654575 1.086580 6.920612 10.696892 9.207968 8.773734 10.456422 9.731940 9.306395 10.539359 11.346664 7.234674 7.925402 5.470889 5.987220 2.769968 8.308276 0.000000 10.010487 7.438680 5.416019 3.344265 6.512672 2.832718 4.683193 4.226146 8.126055 6.717505 7.605433 5.349722 5.565618 2.969822 9.448164 9.551758 10.020326 9.077008 9.369975 7.626623 6.334696 3.340492 6.547605 4.755648 7.190330 2.268862 5.869811 2.208479 6.937769 1.086744 10.165174 8.455540 9.187360 10.639070 11.050206 10.159087 9.382708 9.722903 7.794466 7.231440 6.028066 5.473666 8.081576 2.768972 7.629459 0.000000 C16H16N6O8 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 0 0 0 0 0 0 0 0 404.20659999999975 AuxInfo=1/0/N:15,16,17,18,25,26,29,30,23,24,21,22,19,20,27,28,11,12,9,10,13,14,1,2,5,7,6,8,3,4/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,23.1,24.1,25.1,26.1,27.1,28.1/rA:46O1O1OOO1O1O1O1NNN2N2NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10;s5s7;s6s8;;s15;s15;s16;s1s9s17;s2s10s18;s3;s4;s11s21;s12s22;s21;s22;s3s13;s4s14;s25s27;s26s28;s15;s15;s16;s16;s17;s17;s18;s18;s9;s10;s23;s24;s25;s26;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2384355 0.0882802 0.0686776 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= 22578 NPrTT= 118048 LenC2= 17775 LenP2D= 53635. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 1.86D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 315 315 315 315 315 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1546.61410230022 -1546.62612293214 -0.012020631928 -1540.26109521849 6.365027713658 -1546.45185474010 -6.190759521609 -1546.31368620133 0.138168538768 -1547.39063796004 -1.076951758712 -1547.42028109103 -0.029643130993 -1547.43316018712 -0.012879096090 -1547.44595536447 -0.012795177342 -1547.45011961227 -0.004164247805 -1547.45115688588 -0.001037273614 -1547.45127677683 -0.000119890947 -1547.45129106182 -0.000014284993 -1547.45133337872 -0.000042316899 -1547.45132336210 0.000010016623 -1547.45133431524 -0.000010953138 -1547.45133465043 -0.000000335195 -1547.45133499710 -0.000000346664 -1547.45133503994 -0.000000042840 -1547.45133504473 -0.000000004793 -1547.45133504514 -0.000000000411 -1547.45133504547 -0.000000000334 -1547.45133504555 -0.000000000075 -1547.45133505 23 1.540881308532e+03 -9.415873347353e+03 3.429020438871e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1546673639. IVT= 354506 IEndB= 354506 NGot= 4160749568 MDV= 2632538782 LenX= 2632538782 LenY= 2632428117 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= 55278 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 4160748772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1546333003. 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= 55278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.43D-14 1.00D-09 XBig12= 3.47D+03 3.50D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.43D-14 1.00D-09 XBig12= 1.58D+03 6.36D+00. 138 vectors produced by pass 2 Test12= 2.43D-14 1.00D-09 XBig12= 6.53D+00 2.27D-01. 138 vectors produced by pass 3 Test12= 2.43D-14 1.00D-09 XBig12= 6.85D-03 7.19D-03. 118 vectors produced by pass 4 Test12= 2.43D-14 1.00D-09 XBig12= 1.79D-06 9.33D-05. 30 vectors produced by pass 5 Test12= 2.43D-14 1.00D-09 XBig12= 1.70D-10 1.32D-06. 3 vectors produced by pass 6 Test12= 2.43D-14 1.00D-09 XBig12= 2.84D-14 3.12D-08. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 703 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 313.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 564.938 -10.417 201.073 2.356 54.658 175.370 1389.541 -23.933 419.307 5.516 226.333 424.912 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5269.500S Sat May 6 09:30:47 2017 -18.87918 -18.87626 -18.80165 -18.80155 -18.79836 -18.79810 -18.77282 -18.77127 -14.22003 -14.21653 -14.10269 -14.10109 -14.08596 -14.08557 -10.03862 -10.03712 -10.03332 -10.03044 -10.01576 -10.01285 -9.98952 -9.98883 -9.96124 -9.95729 -9.95331 -9.95094 -9.94143 -9.93923 -9.93914 -9.93781 -1.11541 -1.11179 -1.07019 -1.06746 -1.00241 -1.00171 -0.95808 -0.95757 -0.95588 -0.95267 -0.82575 -0.82380 -0.78705 -0.78348 -0.77627 -0.76897 -0.76042 -0.72440 -0.69382 -0.68333 -0.64324 -0.61705 -0.61241 -0.59597 -0.58797 -0.58445 -0.57773 -0.56391 -0.53701 -0.53423 -0.51893 -0.51641 -0.49997 -0.49688 -0.48823 -0.47945 -0.47637 -0.47221 -0.46118 -0.45386 -0.44787 -0.44502 -0.44177 -0.43871 -0.43645 -0.42794 -0.42282 -0.41097 -0.40832 -0.40604 -0.40384 -0.40324 -0.39863 -0.39048 -0.37377 -0.37147 -0.37019 -0.36847 -0.35975 -0.34325 -0.33820 -0.32971 -0.32200 -0.29802 -0.29461 -0.28774 -0.28387 -0.27654 -0.27521 -0.26708 -0.26337 -0.25952 -0.25554 -0.24187 -0.23811 -0.23530 -0.23318 -0.22865 -0.22672 -0.15095 -0.14679 -0.11144 -0.10709 -0.05541 -0.05269 -0.02855 -0.02486 0.00345 0.00607 0.00857 0.01414 0.01870 0.02712 0.05765 0.06007 0.06780 0.07009 0.07418 0.08236 0.08654 0.09475 0.09621 0.10242 0.10512 0.10961 0.11176 0.11223 0.11598 0.11857 0.12266 0.12545 0.12941 0.13173 0.14402 0.14779 0.15653 0.16076 0.17258 0.17581 0.17700 0.18412 0.19204 0.19425 0.20189 0.20544 0.20672 0.21471 0.21868 0.22660 0.23382 0.24725 0.25102 0.25405 0.25765 0.26089 0.26465 0.27188 0.27350 0.27631 0.28309 0.28496 0.29671 0.29886 0.30019 0.30304 0.31541 0.31672 0.32467 0.32665 0.33562 0.33784 0.34321 0.34512 0.35071 0.35348 0.35983 0.36427 0.36743 0.36869 0.37195 0.38363 0.38425 0.38937 0.39876 0.40213 0.40617 0.41763 0.42402 0.42903 0.43445 0.43686 0.44379 0.44584 0.45555 0.47438 0.48147 0.48570 0.48990 0.49986 0.51388 0.52366 0.52917 0.53246 0.54324 0.54671 0.55490 0.55827 0.56703 0.57251 0.57682 0.58544 0.59501 0.60350 0.60650 0.61353 0.62401 0.63088 0.64584 0.65693 0.66364 0.67276 0.67772 0.68997 0.69965 0.70657 0.71111 0.71919 0.74294 0.75262 0.75998 0.76605 0.77279 0.77506 0.78401 0.78921 0.79183 0.80061 0.81201 0.81806 0.82418 0.82977 0.83520 0.84546 0.85803 0.86897 0.88537 0.88675 0.89713 0.90030 0.91865 0.92111 0.92712 0.93934 0.94988 0.96470 0.97372 0.97594 1.00221 1.02261 1.03090 1.03695 1.05622 1.09248 1.10566 1.11705 1.13022 1.14426 1.15327 1.15827 1.16670 1.19086 1.19939 1.23161 1.24760 1.28171 1.30674 1.32831 1.33810 1.34898 1.37197 1.37832 1.38346 1.47212 1.49116 1.59635 1.61172 1.64968 1.68856 1.72131 1.73527 1.75995 1.77773 22.25214 22.29784 22.37781 22.38097 22.39524 22.42595 22.51326 22.52204 22.52499 22.58445 22.59859 22.60067 22.62444 22.62890 22.68130 22.68585 31.34207 31.34925 31.37326 31.38272 31.47808 31.48625 41.45609 41.46371 41.47524 41.50619 41.51693 41.52727 41.54583 41.55383 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 39 40 41 42 43 44 45 46 O O O O O O O O N N N N N N 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 -0.196103 -0.191495 -0.237753 -0.236644 -0.198108 -0.195286 -0.209931 -0.217518 -0.368881 -0.363106 0.078170 0.084674 0.045559 0.049892 -0.376864 -0.388735 -0.546326 -0.531840 0.217536 0.207872 0.390261 0.387224 -0.374437 -0.378136 -0.318280 -0.318879 0.314266 0.308050 -0.290647 -0.296068 0.236416 0.209864 0.210571 0.236591 0.250631 0.236507 0.245359 0.246429 0.300548 0.303155 0.245873 0.248924 0.293165 0.295967 0.295056 0.296476 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 23 24 25 26 27 28 29 30 O O O O O O O O N N N N N N C C C C C C C C C C C C C C C C -0.196103 -0.191495 -0.237753 -0.236644 -0.198108 -0.195286 -0.209931 -0.217518 -0.068333 -0.059951 0.078170 0.084674 0.045559 0.049892 0.069416 0.058427 -0.059188 -0.040053 0.217536 0.207872 0.390261 0.387224 -0.128564 -0.129212 -0.025115 -0.022912 0.314266 0.308050 0.004409 0.000407 0.00000 4.04021358e+00 -3.00736112e-01 1.19156683e-01 5.64937659e+02 -1.04170415e+01 2.01072752e+02 2.35628764e+00 5.46582833e+01 1.75369653e+02 -12.4450 -5.2612 -2.7193 0.0005 0.0006 0.0008 3.5744 21.1198 26.0424 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.1819 20.6549 25.8986 29.5394 40.6559 44.0283 49.8045 51.7559 60.6707 75.6111 76.9046 93.3798 101.6301 130.4674 139.7003 144.9081 147.7322 172.6692 182.4236 206.9665 211.7283 228.0123 238.3995 243.2996 254.6617 259.3785 280.8564 314.8547 356.3964 363.9055 392.5293 400.7685 401.5120 416.8632 460.1236 470.3852 486.6841 534.5771 535.8466 564.6906 568.0564 607.1859 614.8029 629.0698 645.0601 649.9767 651.1735 664.1261 679.0988 680.8969 684.4509 733.2707 734.7493 756.9090 758.3861 788.9327 821.1091 826.4773 827.2917 880.6061 910.5411 911.4433 912.7133 917.6131 919.9991 920.9417 929.3779 931.9779 944.3719 966.0945 982.7796 1012.4802 1019.1541 1021.5320 1030.3911 1044.6608 1094.2641 1096.6133 1132.0213 1137.5784 1138.7134 1142.1665 1169.7978 1172.5150 1207.1953 1212.4918 1218.9240 1223.8311 1237.9607 1259.2887 1265.6829 1277.8196 1318.4100 1323.1315 1326.6314 1335.2524 1337.0136 1345.3102 1349.3658 1372.5930 1373.1374 1374.5708 1453.0280 1455.5118 1466.4420 1468.5652 1474.0216 1484.9218 1510.3372 1512.9709 1549.4662 1550.9811 1587.3147 1588.4380 1646.2340 1648.1531 2974.7782 2979.7482 2995.1819 2997.9536 3015.2889 3018.5787 3026.7212 3050.8889 3082.2374 3085.9698 3240.4833 3240.7268 3260.1347 3261.1095 3369.4957 3371.1876 7.4609 9.0372 7.1043 6.9018 9.1633 8.2249 7.2963 7.1058 8.1142 7.6825 8.2718 8.4169 7.2801 7.1552 7.5650 6.6846 8.6472 4.6892 3.0954 5.1102 5.6192 3.3352 3.3338 2.8521 6.9234 6.7520 3.4541 3.3275 5.0662 4.7989 3.6620 7.8923 6.9579 4.0887 7.2132 6.0258 4.8891 6.4065 6.6357 5.9587 5.9833 4.6298 4.6107 1.2984 1.8911 2.8928 3.1357 2.0168 2.6426 8.2764 7.6363 12.6749 12.4813 5.3390 5.4287 1.8484 2.1248 1.3035 1.3008 2.4021 1.3902 1.3884 5.1704 3.7814 5.5013 6.3289 1.5054 1.5019 2.9828 3.7032 2.7449 2.1667 1.3061 1.3503 3.0293 2.0511 4.2503 4.2114 5.1496 4.2105 1.7624 2.4961 3.5040 3.1572 2.0434 1.5830 1.7249 1.7509 1.5429 5.2869 6.1619 1.2786 1.2639 1.3244 1.2237 2.0022 2.0143 8.9864 8.9027 3.8250 3.6986 1.4708 1.1326 1.2010 1.7517 1.0930 2.2027 1.2927 3.0429 2.9514 5.9723 6.0666 5.8732 6.1145 7.5444 7.6482 1.0629 1.0643 1.0660 1.0652 1.0881 1.0882 1.0941 1.1010 1.0971 1.0982 1.0956 1.0955 1.1044 1.1043 1.0755 1.0755 0.0007 0.0023 0.0028 0.0035 0.0089 0.0094 0.0107 0.0112 0.0176 0.0259 0.0288 0.0432 0.0443 0.0718 0.0870 0.0827 0.1112 0.0824 0.0607 0.1290 0.1484 0.1022 0.1116 0.0995 0.2645 0.2676 0.1605 0.1944 0.3791 0.3744 0.3324 0.7469 0.6609 0.4186 0.8998 0.7856 0.6823 1.0787 1.1226 1.1195 1.1376 1.0057 1.0268 0.3027 0.4636 0.7201 0.7834 0.5241 0.7180 2.2608 2.1077 4.0153 3.9700 1.8022 1.8396 0.6779 0.8441 0.5246 0.5245 1.0975 0.6791 0.6795 2.5377 1.8759 2.7434 3.1626 0.7661 0.7686 1.5673 2.0364 1.5620 1.3086 0.7993 0.8302 1.8949 1.3188 2.9986 2.9839 3.8881 3.2103 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