Gaussian 09 GINC-KIMIK2080 CBGUSER 000146031 EM64L-G09RevD.01 20-Jul-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 332.26959999999974 0 1 AuxInfo=1/0/N:27,26,24,25,22,23,20,21,18,19,14,15,9,10,16,17,11,12,7,6,5,4,13,8,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,27.1/rA:45O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;;;s4;s5;s2;s4;s4;s8s9;s8s10;s3;s5;s5;s13s14;s13s15;s6;s6;s7;s7;s18;s19;s20;s21;s22s23;s24s25;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15076.inp" -scrdir="/scratch/" chk=000146031.chk nprocshared=4 mem=3GB #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 000146031 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 16 14 14 12 12 12 12 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 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 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 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 (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 R48 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 2 3 8 13 6 9 10 7 14 15 18 19 20 21 11 12 11 28 12 29 30 31 16 17 16 32 17 33 34 35 22 36 23 37 24 38 25 39 26 40 26 41 27 42 27 43 44 45 1.2793 1.281 1.4562 1.3985 1.447 1.3948 1.3949 1.4468 1.3947 1.3949 1.3948 1.395 1.395 1.395 1.3786 1.3787 1.3948 1.0875 1.3949 1.0875 1.0859 1.0857 1.3949 1.395 1.3949 1.0875 1.3948 1.0875 1.0868 1.0869 1.3948 1.0875 1.3949 1.0875 1.3948 1.0874 1.3948 1.0876 1.3948 1.0861 1.3949 1.086 1.3947 1.0861 1.3949 1.0861 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 3 2 6 6 9 7 7 14 4 4 18 5 5 20 2 2 11 4 4 11 4 4 12 8 8 9 8 8 10 3 3 16 5 5 16 5 5 17 13 13 14 13 13 15 6 6 22 6 6 23 7 7 24 7 7 25 18 18 26 19 19 26 20 20 27 21 21 27 22 22 23 24 24 25 2 2 2 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 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 3 8 8 13 9 10 10 14 15 15 18 19 19 20 21 21 11 12 12 11 28 28 12 29 29 9 30 30 10 31 31 16 17 17 16 32 32 17 33 33 14 34 34 15 35 35 22 36 36 23 37 37 24 38 38 25 39 39 26 40 40 26 41 41 27 42 42 27 43 43 23 44 44 25 45 45 125.4551 118.6709 115.871 118.2164 120.0005 119.9941 120.0054 120.003 119.987 120.01 119.9975 120.008 119.9945 119.9944 120.0162 119.9894 118.8074 118.8128 122.3798 119.9953 120.9264 119.0782 120.0004 120.9399 119.0596 118.8175 122.574 118.6038 118.8016 122.1635 119.0331 119.9991 120.0058 119.9951 119.9952 120.9484 119.0564 119.9989 120.9481 119.053 120.0035 120.5253 119.4712 119.9973 120.5193 119.4834 120.0095 120.9478 119.0427 119.9966 120.9514 119.052 120.0041 120.9437 119.0522 120.0024 120.9429 119.0547 119.9948 120.0107 119.9945 120.0013 120.0097 119.989 120.0009 120.0088 119.9903 119.9953 120.0117 119.993 120.0034 120.0011 119.9955 120.0079 120.0051 119.9871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D104 D105 D106 D107 D108 D109 D110 D111 D112 1 8 1 1 3 3 2 2 9 9 10 10 6 6 10 10 6 6 9 9 14 14 15 15 7 7 15 15 7 7 14 14 4 4 19 19 4 4 18 18 5 5 21 21 5 5 20 20 2 2 12 12 2 2 11 11 4 4 28 28 4 4 29 29 3 3 17 17 3 3 16 16 5 5 32 32 5 5 33 33 6 6 36 36 6 6 37 37 7 7 38 38 7 7 39 39 18 18 40 40 19 19 41 41 20 20 42 42 21 21 43 43 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 3 3 8 8 8 8 13 13 6 6 6 6 9 9 9 9 10 10 10 10 7 7 7 7 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 13 13 11 12 11 12 16 17 18 19 18 19 11 28 11 28 12 29 12 29 20 21 20 21 16 32 16 32 17 33 17 33 22 36 22 36 23 37 23 37 24 38 24 38 25 39 25 39 9 30 9 30 10 31 10 31 8 30 8 30 8 31 8 31 14 34 14 34 15 35 15 35 13 34 13 34 13 35 13 35 26 40 26 40 26 41 26 41 27 42 27 42 27 43 27 43 23 44 23 44 22 44 22 44 25 45 25 45 24 45 24 45 -0.4113 -179.7691 150.5993 -29.4008 -29.9968 150.003 90.0015 -90.0248 -89.9651 89.998 90.0678 -89.9691 -179.9603 0.1953 0.0067 -179.8376 179.9665 0.0832 -0.0005 -179.8839 -89.9752 89.9922 90.0225 -90.0101 179.9967 -0.0002 -0.001 -179.9979 -179.9923 0.0118 0.0054 -179.9905 179.9871 -0.0271 0.024 -179.9901 -179.9766 0.0193 -0.0135 179.9823 179.9815 -0.0184 0.0142 -179.9857 -179.9768 0.0195 -0.0095 179.9868 -179.991 -0.7922 0.0092 179.208 179.9971 -0.4984 -0.0031 179.5015 -0.0109 -179.2419 179.8363 0.6054 -0.0013 -179.5217 179.8842 0.3639 179.9886 -0.0094 0.0149 -179.9832 -179.9842 0.001 -0.0105 179.9748 -0.0091 179.989 179.9878 -0.0141 0.0003 -179.9851 179.9964 0.0109 -0.0228 179.9915 179.9911 0.0053 0.0017 -179.9975 -179.9942 0.0065 -0.0095 179.9917 179.9905 -0.0084 0.0 179.9987 -179.9963 0.0023 0.011 -179.9965 179.9968 -0.0108 -0.0005 -179.993 179.9988 0.0063 0.0 -179.9927 179.9988 0.0061 0.0047 179.9974 -179.9939 -0.0012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 270 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 45 45 45 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= 19701 NPrTT= 102096 LenC2= 13883 LenP2D= 43352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 6.31D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00363 0.00692 0.00744 0.01145 0.01910 0.01926 0.01941 0.01946 0.01960 0.01974 0.02142 0.02151 0.02151 0.02155 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.02159 0.02159 0.02160 0.02160 0.02162 0.02165 0.02172 0.02178 0.02183 0.02207 0.02212 0.02219 0.02254 0.02265 0.02306 0.02357 0.02486 0.03577 0.06233 0.12813 0.14465 0.15879 0.15955 0.15987 0.15993 0.15995 0.15997 0.15999 0.15999 0.16000 0.16000 0.16001 0.16003 0.16017 0.16046 0.16139 0.16331 0.20464 0.21958 0.21984 0.22000 0.22004 0.22018 0.22490 0.22680 0.22963 0.23213 0.23719 0.23910 0.24314 0.25002 0.25009 0.25038 0.25225 0.25783 0.26238 0.33357 0.34617 0.35090 0.35098 0.35101 0.35104 0.35111 0.35119 0.35170 0.35194 0.35207 0.35262 0.35266 0.35266 0.35269 0.35273 0.35283 0.35348 0.35479 0.36533 0.38085 0.39272 0.40999 0.41929 0.42169 0.42171 0.42379 0.42622 0.42740 0.42926 0.44601 0.45313 0.45987 0.46282 0.46421 0.46476 0.46478 0.46485 0.46487 0.46498 0.46527 0.46610 0.46648 0.47660 0.48016 0.49361 0.52122 0.57213 0.72675 1.30448 RFO step: Lambda=-2.06950939D-07. 1 2 3 0.00197131 0.00000179 0.00000000 0.00000100 0.00000029 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.50294 2.50502 2.77728 2.66652 2.81556 2.69208 2.68906 2.81214 2.69514 2.68937 2.68908 2.68916 2.69041 2.69049 2.67209 2.66815 2.65677 2.06959 2.65854 2.06931 2.06292 2.06463 2.70360 2.70774 2.64585 2.06950 2.65797 2.07066 2.06841 2.05830 2.66579 2.07079 2.66596 2.07084 2.66560 2.07083 2.66546 2.07067 2.67281 2.07054 2.67276 2.07055 2.67296 2.07069 2.67307 2.07067 2.07021 2.07026 2.22317 2.04587 2.01414 2.11744 2.11273 2.11348 2.05697 2.11463 2.11705 2.05150 2.10960 2.11166 2.06192 2.11124 2.11203 2.05991 2.11479 2.05784 2.11056 2.12087 2.08618 2.07562 2.11933 2.08699 2.07639 2.07819 2.08147 2.12347 2.08046 2.07539 2.12730 1.96268 2.25570 2.06480 2.11211 2.08925 2.08126 2.13516 2.08156 2.06592 2.11524 2.05516 2.11271 2.08755 2.08745 2.10814 2.11106 2.08759 2.08399 2.11100 2.08767 2.08398 2.11197 2.08785 2.08281 2.11208 2.08687 2.08371 2.09917 2.08925 2.09472 2.09914 2.08917 2.09483 2.09957 2.08904 2.09453 2.09948 2.08893 2.09474 2.08408 2.09956 2.09955 2.08336 2.09989 2.09993 -0.00660 3.13472 3.12423 -0.01497 -0.01711 3.12688 3.13807 -0.00689 -2.57119 0.56949 0.56825 -2.57426 3.13841 0.03172 -0.00110 -3.10778 -3.13750 0.03744 0.00200 -3.10624 -0.54553 2.59595 2.59654 -0.54516 -3.13984 -0.03469 0.00129 3.10644 -3.14131 -0.03580 0.00075 3.10626 3.13994 0.03410 -0.00076 -3.10660 -3.14061 0.03630 0.00009 -3.10619 -3.14132 -0.03575 0.00037 3.10595 -3.14123 -0.03506 0.00026 3.10642 -3.13764 -0.00767 0.00149 3.13145 3.13859 -0.01239 -0.00061 3.13159 -0.00061 -3.13029 3.10628 -0.02339 -0.00118 -3.13309 3.10726 -0.02464 3.13793 0.00875 -0.00070 -3.12988 -3.13538 0.01588 0.00268 -3.12924 -0.00131 3.12746 -3.10661 0.02216 -0.00276 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0.00004 0.00007 -0.00014 0.00007 -0.00002 0.00006 -0.00005 -0.00001 0.00002 -0.00001 0.00005 -0.00009 0.00004 0.00005 -0.00009 0.00004 0.00000 -0.00005 0.00005 0.00001 -0.00005 0.00003 -0.00001 0.00005 -0.00004 0.00000 0.00005 -0.00004 -0.00002 0.00004 -0.00001 0.00001 0.00000 -0.00001 -0.00024 -0.00035 -0.00076 -0.00118 -0.00066 -0.00108 -0.00098 -0.00119 0.00058 0.00060 0.00077 0.00078 0.00016 0.00010 -0.00002 -0.00008 0.00003 0.00041 0.00021 0.00058 -0.00022 -0.00006 -0.00015 0.00002 0.00010 0.00017 0.00003 0.00009 0.00002 -0.00008 0.00009 -0.00001 0.00001 0.00028 -0.00001 0.00026 0.00001 0.00033 0.00002 0.00034 0.00008 -0.00006 -0.00008 -0.00022 -0.00006 -0.00002 0.00010 0.00014 -0.00024 -0.00007 0.00018 0.00036 0.00042 0.00012 0.00000 -0.00029 -0.00017 -0.00036 -0.00011 -0.00030 -0.00020 0.00010 -0.00057 -0.00027 -0.00025 -0.00034 -0.00006 -0.00015 0.00041 0.00051 0.00018 0.00028 -0.00005 0.00004 -0.00011 -0.00002 -0.00020 -0.00031 -0.00010 -0.00020 0.00000 -0.00002 -0.00027 -0.00029 -0.00003 0.00001 -0.00035 -0.00031 0.00001 0.00005 0.00015 0.00019 -0.00006 0.00009 -0.00009 0.00006 0.00000 -0.00003 0.00002 -0.00001 0.00002 0.00004 -0.00002 0.00001 0.00004 0.00004 0.00000 0.00000 -0.00002 -0.00002 -0.00017 -0.00017 0.00003 -0.00009 0.00005 -0.00029 -0.00014 -0.00004 -0.00003 -0.00011 0.00013 0.00002 0.00002 -0.00004 0.00010 0.00007 0.00005 0.00007 0.00008 0.00006 0.00002 -0.00002 -0.00002 -0.00004 0.00006 0.00003 -0.00009 -0.00002 -0.00009 0.00001 0.00002 0.00006 0.00004 0.00005 0.00003 0.00003 -0.00005 0.00000 -0.00004 0.00002 0.00004 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00026 0.00010 0.00016 -0.00002 -0.00004 0.00002 0.00002 0.00007 0.00006 -0.00012 0.00003 -0.00008 0.00005 0.00009 0.00002 -0.00011 0.00012 0.00005 -0.00017 -0.00004 -0.00006 0.00010 0.00000 -0.00003 0.00002 0.00011 0.00006 -0.00016 0.00009 0.00013 -0.00022 0.00020 -0.00009 -0.00011 0.00007 -0.00005 -0.00002 0.00004 0.00002 -0.00007 0.00003 -0.00006 0.00003 0.00010 -0.00012 0.00003 -0.00004 0.00002 0.00001 -0.00001 -0.00006 0.00006 0.00006 -0.00003 -0.00003 0.00006 -0.00003 -0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00038 -0.00031 -0.00179 -0.00212 -0.00185 -0.00218 -0.00120 -0.00112 0.00001 0.00008 0.00016 0.00024 0.00023 0.00006 0.00008 -0.00009 0.00004 0.00035 0.00019 0.00050 0.00081 0.00092 0.00079 0.00090 0.00005 0.00011 0.00007 0.00012 0.00005 -0.00006 0.00003 -0.00007 0.00001 0.00017 -0.00006 0.00010 -0.00003 0.00023 0.00004 0.00030 0.00011 0.00000 0.00000 -0.00011 -0.00006 -0.00004 0.00005 0.00007 -0.00016 0.00005 0.00018 0.00039 0.00042 0.00019 0.00009 -0.00014 -0.00026 -0.00048 -0.00009 -0.00031 -0.00028 -0.00004 -0.00059 -0.00035 -0.00008 -0.00021 -0.00016 -0.00028 0.00016 0.00018 0.00025 0.00027 0.00000 0.00013 -0.00006 0.00007 -0.00019 -0.00021 -0.00009 -0.00011 0.00006 -0.00002 -0.00010 -0.00018 -0.00001 0.00001 -0.00028 -0.00025 -0.00004 0.00005 0.00007 0.00016 -0.00008 0.00009 -0.00009 0.00007 -0.00003 -0.00006 0.00005 0.00002 0.00001 0.00004 -0.00002 0.00001 0.00002 0.00005 -0.00007 -0.00003 0.00004 0.00000 -0.00012 -0.00016 2.50297 2.50493 2.77733 2.66624 2.81542 2.69204 2.68903 2.81203 2.69527 2.68940 2.68910 2.68912 2.69051 2.69056 2.67214 2.66822 2.65685 2.06965 2.65856 2.06929 2.06290 2.06459 2.70365 2.70777 2.64577 2.06948 2.65788 2.07066 2.06843 2.05836 2.66583 2.07084 2.66599 2.07086 2.66555 2.07083 2.66542 2.07069 2.67284 2.07055 2.67278 2.07056 2.67298 2.07069 2.67308 2.07067 2.07022 2.07027 2.22291 2.04597 2.01430 2.11742 2.11270 2.11350 2.05699 2.11470 2.11711 2.05138 2.10963 2.11158 2.06197 2.11134 2.11205 2.05980 2.11491 2.05789 2.11039 2.12082 2.08612 2.07573 2.11933 2.08696 2.07641 2.07830 2.08153 2.12330 2.08055 2.07552 2.12708 1.96289 2.25561 2.06469 2.11218 2.08920 2.08124 2.13520 2.08158 2.06585 2.11527 2.05511 2.11274 2.08764 2.08733 2.10817 2.11102 2.08762 2.08400 2.11099 2.08761 2.08404 2.11203 2.08782 2.08278 2.11214 2.08684 2.08368 2.09917 2.08923 2.09474 2.09914 2.08916 2.09484 2.09957 2.08907 2.09450 2.09948 2.08895 2.09471 2.08408 2.09958 2.09953 2.08335 2.09990 2.09993 -0.00698 3.13440 3.12244 -0.01709 -0.01896 3.12470 3.13687 -0.00800 -2.57118 0.56957 0.56841 -2.57403 3.13864 0.03178 -0.00102 -3.10788 -3.13745 0.03779 0.00220 -3.10574 -0.54473 2.59687 2.59733 -0.54426 -3.13979 -0.03459 0.00136 3.10656 -3.14126 -0.03585 0.00078 3.10618 3.13995 0.03427 -0.00082 -3.10650 -3.14064 0.03653 0.00013 -3.10588 -3.14121 -0.03575 0.00038 3.10584 -3.14129 -0.03510 0.00031 3.10650 -3.13780 -0.00762 0.00167 3.13184 3.13901 -0.01221 -0.00052 3.13145 -0.00087 -3.13077 3.10619 -0.02371 -0.00146 -3.13313 3.10668 -0.02499 3.13785 0.00854 -0.00086 -3.13017 -3.13522 0.01606 0.00293 -3.12898 -0.00131 3.12759 -3.10667 0.02223 -0.00295 3.12884 -3.10866 0.02313 0.00081 -3.13078 3.10656 -0.02504 0.00059 -3.13089 3.10667 -0.02481 -0.00069 3.13060 -3.10625 0.02504 -0.00069 3.13110 -3.10694 0.02485 -0.00008 3.14134 3.13148 -0.01029 -0.00061 3.14116 3.13084 -0.01058 0.00030 -3.14145 -3.13096 0.01048 0.00038 -3.14105 -3.13138 0.01038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000024 0.008130 0.001971 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.561897e-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 R48 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 2 3 8 13 6 9 10 7 14 15 18 19 20 21 11 12 11 28 12 29 30 31 16 17 16 32 17 33 34 35 22 36 23 37 24 38 25 39 26 40 26 41 27 42 27 43 44 45 1.3245 1.3256 1.4697 1.4111 1.4899 1.4246 1.423 1.4881 1.4262 1.4232 1.423 1.423 1.4237 1.4237 1.414 1.4119 1.4059 1.0952 1.4068 1.095 1.0916 1.0926 1.4307 1.4329 1.4001 1.0951 1.4065 1.0957 1.0946 1.0892 1.4107 1.0958 1.4108 1.0958 1.4106 1.0958 1.4105 1.0958 1.4144 1.0957 1.4144 1.0957 1.4145 1.0958 1.4145 1.0957 1.0955 1.0955 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 1 3 2 6 6 9 7 7 14 4 4 18 5 5 20 2 2 11 4 4 11 4 4 12 8 8 9 8 8 10 3 3 16 5 5 16 5 5 17 13 13 14 13 13 15 6 6 22 6 6 23 7 7 24 7 7 25 18 18 26 19 19 26 20 20 27 21 21 27 22 22 23 24 24 25 2 2 2 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 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 3 8 8 13 9 10 10 14 15 15 18 19 19 20 21 21 11 12 12 11 28 28 12 29 29 9 30 30 10 31 31 16 17 17 16 32 32 17 33 33 14 34 34 15 35 35 22 36 36 23 37 37 24 38 38 25 39 39 26 40 40 26 41 41 27 42 42 27 43 43 23 44 44 25 45 45 127.3783 117.2199 115.4018 121.3205 121.0508 121.0934 117.8557 121.1593 121.2982 117.5425 120.8713 120.9891 118.1395 120.9653 121.0105 118.0243 121.1685 117.9054 120.926 121.5167 119.5292 118.9245 121.4287 119.5758 118.9685 119.0713 119.2596 121.6656 119.2014 118.911 121.8854 112.4535 129.2418 118.3045 121.0149 119.7052 119.2474 122.3359 119.2645 118.3684 121.1944 117.7523 121.0494 119.6076 119.6023 120.7877 120.9546 119.6103 119.4037 120.9515 119.6145 119.4034 121.0071 119.625 119.3361 121.0131 119.5686 119.3875 120.2735 119.7055 120.0185 120.272 119.7007 120.0248 120.2963 119.6934 120.0076 120.2913 119.6866 120.0197 119.4088 120.2957 120.2955 119.368 120.3148 120.3173 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D104 D105 D106 D107 D108 D109 D110 D111 1 8 1 1 3 3 2 2 9 9 10 10 6 6 10 10 6 6 9 9 14 14 15 15 7 7 15 15 7 7 14 14 4 4 19 19 4 4 18 18 5 5 21 21 5 5 20 20 2 2 12 12 2 2 11 11 4 4 28 28 4 4 29 29 3 3 17 17 3 3 16 16 5 5 32 32 5 5 33 33 6 6 36 36 6 6 37 37 7 7 38 38 7 7 39 39 18 18 40 40 19 19 41 41 20 20 42 42 21 21 43 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 3 3 8 8 8 8 13 13 6 6 6 6 9 9 9 9 10 10 10 10 7 7 7 7 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 13 13 11 12 11 12 16 17 18 19 18 19 11 28 11 28 12 29 12 29 20 21 20 21 16 32 16 32 17 33 17 33 22 36 22 36 23 37 23 37 24 38 24 38 25 39 25 39 9 30 9 30 10 31 10 31 8 30 8 30 8 31 8 31 14 34 14 34 15 35 15 35 13 34 13 34 13 35 13 35 26 40 26 40 26 41 26 41 27 42 27 42 27 43 27 43 23 44 23 44 22 44 22 44 25 45 25 45 24 45 24 -0.3781 179.606 179.0052 -0.8575 -0.9805 179.1568 179.7982 -0.3946 -147.3181 32.6292 32.5583 -147.4945 179.8174 1.8174 -0.0629 -178.0629 -179.7653 2.1454 0.1149 -177.9744 -31.2568 148.737 148.7707 -31.2356 -179.8994 -1.9878 0.0742 177.9857 -179.9835 -2.051 0.0429 177.9755 179.9051 1.9539 -0.0436 -177.9949 -179.9436 2.0799 0.0051 -177.9715 -179.9846 -2.0484 0.0215 177.9577 -179.9791 -2.0089 0.0148 177.985 -179.7733 -0.4394 0.0853 179.4191 179.8281 -0.7101 -0.0349 179.4268 -0.035 -179.3522 177.9768 -1.3404 -0.0675 -179.5126 178.0331 -1.412 179.79 0.5014 -0.0404 -179.3291 -179.6441 0.9099 0.1535 -179.2925 -0.0748 179.1904 -177.9958 1.2694 -0.1579 179.2814 -178.1081 1.3312 0.0431 -179.3795 177.9985 -1.4241 0.0342 -179.3879 178.015 -1.4071 -0.0373 179.3678 -177.9794 1.4257 -0.0355 179.3937 -178.0093 1.4198 -0.0032 179.9886 179.4177 -0.5906 -0.0351 179.9731 179.3851 -0.6066 0.0164 -179.995 -179.3869 0.6018 0.0196 -179.969 -179.4076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 332.26959999999974 AuxInfo=1/0/N:27,26,24,25,22,23,20,21,18,19,14,15,9,10,16,17,11,12,7,6,5,4,13,8,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,27.1/rA:45O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;;;s4;s5;s2;s4;s4;s8s9;s8s10;s3;s5;s5;s13s14;s13s15;s6;s6;s7;s7;s18;s19;s20;s21;s22s23;s24s25;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.279288 0.000000 2.275698 1.281019 0.000000 4.955399 4.212771 4.908916 0.000000 4.800398 4.925136 4.188209 9.053796 0.000000 6.373258 5.659741 6.324499 1.446970 10.487278 0.000000 6.112948 6.342131 5.635046 10.493660 1.446838 11.929465 0.000000 2.354690 1.456178 2.321503 2.756592 6.339756 4.203562 7.769704 0.000000 4.704407 3.717114 4.120171 1.394770 8.286756 2.461164 9.730428 2.387397 0.000000 4.172264 3.717232 4.669080 1.394881 8.612819 2.461180 10.021412 2.387406 2.415974 0.000000 3.543679 2.440410 2.748719 2.415781 6.897574 3.739574 8.339950 1.378583 1.394800 2.789625 0.000000 2.798867 2.440588 3.518526 2.416036 7.286015 3.739750 8.677621 1.378711 2.789844 1.394911 2.416001 0.000000 2.691063 2.300211 1.398525 6.286556 2.789684 7.711445 4.236521 3.620622 5.507821 5.948858 4.125253 4.697904 0.000000 4.367521 4.417700 3.694026 8.445346 1.394698 9.864352 2.461017 5.780115 7.779008 7.937162 6.432284 6.622644 2.416105 0.000000 4.371935 4.417835 3.693995 8.449720 1.394924 9.869516 2.461014 5.782438 7.593695 8.122279 6.205025 6.841683 2.416013 2.416005 0.000000 3.342745 3.167413 2.419193 7.077963 2.415803 8.487984 3.739506 4.457261 6.429985 6.603166 5.108219 5.324552 1.394930 1.394899 2.789718 0.000000 3.348597 3.167744 2.419350 7.083311 2.415952 8.494112 3.739475 4.460410 6.204651 6.824683 4.819066 5.594764 1.395017 2.789858 1.394792 2.416106 0.000000 7.070409 6.471243 7.212042 2.461172 11.317136 1.394822 12.747811 5.047939 3.315398 3.316182 4.567967 4.568654 8.573827 10.812572 10.581359 9.467156 9.202309 0.000000 7.255574 6.470752 7.016005 2.461430 11.171509 1.394970 12.612093 5.047545 3.315904 3.315677 4.567982 4.568005 8.400004 10.423868 10.669232 9.029628 9.311944 2.415963 0.000000 6.459792 6.938670 6.446598 11.150268 2.461139 12.597009 1.394963 8.394311 10.503480 10.541704 9.116705 9.160636 5.079569 3.315404 3.315719 4.567772 4.567936 13.360780 13.337582 0.000000 7.261567 7.321640 6.447105 11.355931 2.461467 12.768150 1.395030 8.697032 10.489702 10.997750 9.115968 9.696210 5.080157 3.315881 3.315971 4.568306 4.568355 13.624070 13.386102 2.416075 0.000000 8.448948 7.845867 8.558759 3.739743 12.688186 2.416039 14.122745 6.410931 4.567827 4.568515 5.884773 5.885426 9.932140 12.160102 11.956030 10.802567 10.572432 1.394846 2.789813 14.749203 14.978854 0.000000 8.604514 7.845449 8.394194 3.739861 12.558447 2.416029 14.000344 6.410600 4.568096 4.568168 5.884714 5.884942 9.782452 11.815799 12.033836 10.421240 10.667957 2.789626 1.394868 14.728193 14.762710 2.415976 0.000000 7.838796 8.333417 7.821118 12.544774 3.739633 13.991447 2.416074 9.788971 11.887343 11.930635 10.498211 10.547121 6.442972 4.567728 4.568095 5.884560 5.884769 14.751659 14.725155 1.394821 2.789751 16.140873 16.116655 0.000000 8.511628 8.654883 7.821542 12.727924 3.739855 14.145729 2.416117 10.049766 11.875182 12.335423 10.497584 11.015472 6.443442 4.568054 4.568310 5.884960 5.885122 14.990544 14.769115 2.789752 1.394828 16.350994 16.148204 2.415976 0.000000 9.132775 8.449489 9.081614 4.236718 13.259227 2.789748 14.703803 6.993310 5.079570 5.080021 6.442934 6.443433 10.475644 12.618141 12.624149 11.233071 11.239943 2.415842 2.416008 15.386429 15.508880 1.394802 1.394879 16.780758 16.893106 0.000000 8.763785 9.100812 8.424803 13.274203 4.236594 14.712790 2.789756 10.539848 12.516194 12.761454 11.124428 11.399595 7.026277 5.079453 5.079795 6.442903 6.443110 15.514870 15.393024 2.415803 2.415938 16.894743 16.782905 1.394696 1.394922 17.490222 0.000000 5.641836 4.583798 4.781859 2.164988 8.872112 2.696263 10.303402 3.369740 1.087511 3.407670 2.145354 3.877251 6.133003 8.426832 8.116062 7.103510 6.732068 3.385004 3.387917 11.159412 10.962063 4.456088 4.458150 12.526064 12.350596 4.905520 13.072972 0.000000 4.836706 4.583880 5.610766 2.165251 9.410211 2.696485 10.789846 3.369703 3.407766 1.087537 3.877056 2.145274 6.829017 8.685347 8.984193 7.380794 7.730348 3.388184 3.386094 11.223441 11.817714 4.458774 4.457250 12.599198 13.131333 4.906557 13.489613 4.317033 0.000000 3.878921 2.689260 2.522339 3.390185 6.462493 4.598532 7.883283 2.165994 2.138881 3.875220 1.085879 3.409121 3.779177 6.124535 5.681483 4.875254 4.305670 5.359261 5.365118 8.767271 8.543708 6.628417 6.633060 10.120542 9.927527 7.181408 10.642796 2.443219 4.962718 0.000000 2.564693 2.682345 3.862106 3.393302 7.174986 4.602996 8.500878 2.161803 3.875446 2.143506 3.406326 1.085735 4.819020 6.464334 6.859188 5.259121 5.737626 5.369454 5.364999 8.840901 9.608293 6.638286 6.634735 10.203241 10.874889 7.187558 11.142447 4.962903 2.450079 4.318599 0.000000 5.125168 5.227050 4.562074 9.140412 2.165133 10.537776 2.696530 6.537765 8.550269 8.566701 7.246071 7.265429 3.395168 1.087486 3.407817 2.145187 3.877238 11.550067 11.004795 3.386610 3.387099 12.877211 12.390477 4.457309 4.457638 13.262023 4.905864 9.221246 9.247086 6.999061 7.020173 0.000000 5.132004 5.227334 4.562065 9.147713 2.165310 10.546492 2.696415 6.541515 8.247275 8.871440 6.882904 7.619582 3.395065 3.407753 1.087458 3.877071 2.145032 11.160957 11.417322 3.387123 3.387083 12.531183 12.760011 4.457926 4.457949 13.272315 4.906389 8.708931 9.744051 6.296062 7.660636 4.317210 0.000000 3.513360 3.257281 2.660443 6.792989 3.397132 8.156950 4.608248 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6.046444 10.416520 11.354961 7.933684 9.155329 4.349549 0.000000 7.703084 7.397242 6.285221 11.185183 2.750434 12.578668 2.184082 8.621186 10.101802 11.033601 8.768239 9.834325 5.055276 2.754544 4.069333 4.041845 5.050348 13.688610 12.954498 1.095836 3.437973 14.996653 14.329545 2.169148 3.915223 15.300879 3.437611 10.406667 11.967365 7.972104 9.914150 2.257359 4.572693 4.552769 6.052754 13.598081 12.256839 0.000000 6.623174 6.978057 6.399591 11.233156 2.750367 12.713281 2.183440 8.422277 10.516201 10.632520 9.126370 9.259746 5.048062 4.071643 2.756828 5.029296 4.045100 13.471291 13.520525 3.437518 1.095752 14.872271 14.917059 3.915044 2.169573 15.555045 3.437851 11.147681 11.348543 8.696030 8.937572 4.580041 2.253548 6.043252 4.536574 13.038359 13.135801 4.350014 0.000000 9.142033 8.743193 9.626700 4.705617 13.848342 3.453956 15.329044 7.339035 5.895593 5.083965 7.112844 6.450676 10.991500 13.235869 13.104943 11.858816 11.708526 2.173109 3.915728 16.199827 16.010095 1.095683 3.437402 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15.160616 3.454950 10.867967 12.909731 13.106559 11.511512 11.732207 7.375171 5.904389 5.083462 7.110024 6.450556 15.948480 15.920785 3.915514 2.172803 17.347067 17.321758 3.437313 1.095749 18.001619 2.180010 13.487532 13.826327 11.003524 11.402581 6.052028 4.540838 8.038841 6.964227 15.527508 15.484025 5.010968 2.490992 17.984214 17.942487 4.346315 0.000000 10.393315 9.747946 10.413209 5.441079 14.682033 3.951152 16.163952 8.278812 6.295518 6.294818 7.681324 7.681191 11.823443 13.878775 14.119890 12.478911 12.745858 3.443324 3.443374 16.857828 17.018436 2.182645 2.182622 18.266683 18.414979 1.095510 19.012240 6.043411 6.043957 8.430381 8.434856 14.431171 14.849089 11.934701 12.456134 4.341981 4.342056 16.357275 16.646477 2.515201 2.515280 18.838510 19.092658 0.000000 10.485833 10.594472 9.714473 14.753442 5.441204 16.212865 3.953083 11.994072 13.816826 14.355356 12.423974 13.023738 8.317203 6.298280 6.299263 7.676144 7.687942 17.157479 16.791053 3.443646 3.443597 18.529122 18.190352 2.182946 2.183024 19.023370 1.095536 14.254989 15.172830 11.753540 12.839418 6.051126 6.045954 8.425603 8.416779 16.873869 16.211338 4.341589 4.342023 19.268069 18.686628 2.515471 2.515763 20.104929 0.000000 1.0508231 0.0466921 0.0449897 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= 272 272 272 272 272 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 19701 NPrTT= 102096 LenC2= 13667 LenP2D= 42428. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 5.11D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 271 271 271 271 271 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1108.02367785633 -1107.92120742281 0.102470433514 -1108.06099284846 -0.139785425650 -1107.76006828542 0.300924563049 -1108.46783054565 -0.707762260232 -1108.48361307271 -0.015782527060 -1108.50165392792 -0.018040855216 -1108.50269120876 -0.001037280841 -1108.50279808663 -0.000106877867 -1108.50280740345 -0.000009316815 -1108.50277833112 0.000029072327 -1108.50279115267 -0.000012821553 -1108.50278674314 0.000004409532 -1108.50279153809 -0.000004794946 -1108.50279196241 -0.000000424320 -1108.50279197883 -0.000000016426 -1108.50279197923 -0.000000000399 -1108.50279197933 -0.000000000095 -1108.50279197938 -0.000000000050 -1108.50279198 19 1.104706639424e+03 -6.611361228932e+03 2.381675504664e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303220 IEndB= 303220 NGot= 402653184 MDV= 402460547 LenX= 402460547 LenY= 402366470 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 9.98941746e-01 3.94135643e-01 7.12449181e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 7 7 6 6 6 6 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 1 1 -0.008223484 -0.039900889 0.002314097 0.011952424 -0.003018439 0.000922824 0.009243802 0.045338016 -0.000417235 -0.004299023 -0.000774672 0.000382932 0.005329449 0.000020998 -0.000196258 0.007836440 0.000885451 -0.000060234 -0.007181594 -0.000463225 0.000048474 -0.019298417 0.000046629 -0.000539563 -0.005438114 0.008399198 -0.005537482 -0.003104318 -0.009380905 0.005548502 0.006980326 0.021728823 -0.012948219 0.006475923 -0.020361588 0.010831236 -0.004084225 -0.007041188 -0.000946518 0.005323329 0.001597728 0.009391731 0.005115025 0.001594730 -0.009459351 0.000182457 0.000971408 0.014168267 -0.000248453 0.001083196 -0.014010363 0.003152537 -0.006286973 -0.011407106 0.001540249 0.006699500 0.011321029 -0.002050161 -0.013051480 0.000012646 -0.003944585 0.012442765 -0.000022555 0.006529435 -0.003849465 -0.007973971 0.005423133 0.005230125 0.007935007 -0.005306893 -0.009774086 0.000021498 -0.006722115 0.008854789 -0.000002207 0.013679925 0.001590800 0.000105001 -0.013943155 -0.000847912 0.000033100 0.004115125 0.002828272 -0.001676409 0.004568769 -0.001824353 0.001609915 -0.007438566 0.000682027 0.000770183 -0.006784671 -0.002919499 -0.000123606 -0.004516700 -0.000347022 0.003232982 -0.004595800 -0.000373824 -0.003248438 0.004940407 0.000130902 0.003796073 0.004802083 -0.000014388 -0.003919819 -0.004912421 -0.002310088 -0.002993160 -0.005314882 0.001159436 0.002972052 0.005645506 -0.002955511 -0.000013252 0.005045964 0.003666039 -0.000012639 0.003550069 -0.002503184 -0.004989648 0.002896727 0.003242110 0.005043085 -0.002935858 -0.006062239 0.000016762 -0.003830421 0.005609371 0.000001336 0.006713285 0.000763205 0.000008726 -0.006868533 -0.000504587 0.000010576 0.045338016 0.008176788 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1108.55061139312 -1108.55100017047 -0.000388777345 -1108.55099225303 0.000007917435 -1108.55100196177 -0.000009708740 -1108.55100023600 0.000001725774 -1108.55109904017 -0.000098804174 -1108.55108275426 0.000016285906 -1108.55110038926 -0.000017634995 -1108.55110482337 -0.000004434110 -1108.55110802750 -0.000003204128 -1108.55110804110 -0.000000013600 -1108.55110804153 -0.000000000431 -1108.55110804166 -0.000000000135 -1108.55110804168 -0.000000000016 -1108.55110804 14 1.102886380277e+03 -6.526363329525e+03 2.340230376241e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303220 IEndB= 303220 NGot= 402653184 MDV= 402460547 LenX= 402460547 LenY= 402366470 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 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|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 1.13272 0.85890 0.98124 0.95069 1.32645 1.03041 0.93780 0.42836 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0.238972 0.228285 0.228069 0.226971 0.227436 0.232165 0.231199 0.00000 3.44925646e-01 3.69221877e-01 5.33107715e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8767 0.9385 1.3550 1.8669 -109.5840 -164.5449 -142.8239 0.3322 -0.7226 5.0589 29.4003 -25.5606 -3.8396 0.3322 -0.7226 5.0589 19.2975 -2.6333 37.1991 2.5467 20.7280 5.8410 0.9256 6.1628 8.4417 2.2147 -24206.1327 -440.5061 -1150.8452 112.1372 53.3103 -40.5517 -186.6256 59.3034 -160.8904 -5457.6570 -4412.1326 -275.2934 58.8843 10.9865 -14.8762 0 -1108.551108 6.005E-9 3.268E-5 21.8583795,-19.003705,-2.8546745,0.2469891,-0.5372051,3.7611909 C01 [X(C24H18N2O1)] 0.3449256 0.3692219 0.5331077 @ -0.000084302 -0.000004855 -0.000008769 0.000031965 0.000018535 0.000073752 -0.000125529 -0.000055314 -0.000083284 0.000043062 0.000000791 0.000005971 -0.000095256 -0.000018525 -0.000030961 -0.000048666 0.000002063 0.000011513 0.000099481 0.000004507 -0.000004959 -0.000063039 0.000028874 -0.000010529 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-0.000015770 -0.000011297 0.000004852 -0.000020672 -0.000014068 -0.000017379 -0.000000536 0.000004236 0.000001591 0.000000068 0.000004172 -0.000002664 -0.000001729 -0.000001455 -0.000006772 -0.000005483 0.000000450 0.000003147 0.000001496 -0.000004595 0.000006710 0.000003108 -0.000005399 -0.000004643 0.000004178 0.000003350 -0.000002259 0.000001306 -0.000004466 0.000004717 0.000001347 332.26959999999974 AuxInfo=1/0/N:27,26,24,25,22,23,20,21,18,19,14,15,9,10,16,17,11,12,7,6,5,4,13,8,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,27.1/rA:45O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;;;s4;s5;s2;s4;s4;s8s9;s8s10;s3;s5;s5;s13s14;s13s15;s6;s6;s7;s7;s18;s19;s20;s21;s22s23;s24s25;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2100 CBGUSER 000146031 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C24H18N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.26959999999974 0 1 AuxInfo=1/0/N:27,26,24,25,22,23,20,21,18,19,14,15,9,10,16,17,11,12,7,6,5,4,13,8,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,27.1/rA:45O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;;;s4;s5;s2;s4;s4;s8s9;s8s10;s3;s5;s5;s13s14;s13s15;s6;s6;s7;s7;s18;s19;s20;s21;s22s23;s24s25;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3692.inp" -scrdir="/scratch/" chk=000146031-Freq.chk nprocshared=8 mem=21GB #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 000146031 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 16 14 14 12 12 12 12 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 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 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 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 (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| 0.000167 0.000043 0.041985 0.011267 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.659840e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1974.6954439867 306 720 306 92 92 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 45 45 45 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 0 332.26959999999974 AuxInfo=1/0/N:27,26,24,25,22,23,20,21,18,19,14,15,9,10,16,17,11,12,7,6,5,4,13,8,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,27.1/rA:45O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;;;s4;s5;s2;s4;s4;s8s9;s8s10;s3;s5;s5;s13s14;s13s15;s6;s6;s7;s7;s18;s19;s20;s21;s22s23;s24s25;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.324497 0.000000 2.375554 1.325600 0.000000 5.032674 4.307008 5.040098 0.000000 5.269931 5.186178 4.275978 9.313006 0.000000 6.487340 5.796879 6.500132 1.489928 10.775977 0.000000 6.660608 6.659932 5.762862 10.800845 1.488122 12.262550 0.000000 2.386417 1.469673 2.364015 2.837749 6.559732 4.327672 8.045035 0.000000 4.816739 3.787950 4.175348 1.424587 8.410309 2.537504 9.885203 2.430614 0.000000 4.144056 3.761289 4.794913 1.422992 8.943001 2.536657 10.420209 2.431240 2.439003 0.000000 3.685362 2.512063 2.770241 2.469811 7.008820 3.833886 8.486542 1.414010 1.405904 2.825037 0.000000 2.737257 2.468962 3.641950 2.468169 7.643364 3.833232 9.107615 1.411922 2.822823 1.406841 2.458668 0.000000 2.867265 2.385998 1.411064 6.438162 2.876006 7.905176 4.364122 3.694558 5.581689 6.101467 4.175797 4.852140 0.000000 5.274337 4.833164 3.677065 8.635611 1.426207 10.050365 2.538678 6.041065 7.584895 8.471896 6.219701 7.281678 2.466214 0.000000 4.187072 4.400850 3.805977 8.685541 1.423155 10.172907 2.537768 5.856035 7.962154 8.127405 6.563640 6.763238 2.454162 2.436502 0.000000 4.277285 3.609652 2.362208 7.247075 2.460128 8.653999 3.824937 4.709912 6.184848 7.138238 4.821702 6.003073 1.430681 1.400124 2.806396 0.000000 2.820884 3.006668 2.569494 7.306142 2.478925 8.795533 3.839983 4.470241 6.646029 6.721377 5.263195 5.357140 1.432877 2.835994 1.406534 2.458458 0.000000 7.128613 6.632345 7.481032 2.533887 11.725121 1.423001 13.210079 5.202465 3.771205 3.033091 4.955119 4.414707 8.857694 11.094248 11.017120 9.712906 9.621880 0.000000 7.485656 6.650481 7.163200 2.535397 11.395265 1.423041 12.867221 5.206076 3.035829 3.771892 4.417878 4.956925 8.568274 10.541635 10.925600 9.145528 9.587370 2.441317 0.000000 7.748168 7.600978 6.577653 11.584597 2.534088 13.014683 1.423704 8.915160 10.568635 11.324441 9.197510 10.062363 5.242888 3.030806 3.777482 4.408210 4.968664 14.053281 13.492397 0.000000 7.160750 7.373606 6.640484 11.611672 2.534690 13.089438 1.423746 8.807476 10.796116 11.105594 9.393677 9.749196 5.239568 3.779369 3.032724 4.951045 4.417348 13.936710 13.802271 2.441052 0.000000 8.534548 8.024801 8.836120 3.831350 13.094418 2.465762 14.580268 6.582590 4.955334 4.419283 6.233213 5.812841 10.224466 12.420659 12.413359 11.030974 11.020137 1.410676 2.820091 15.393733 15.327988 0.000000 8.835110 8.039882 8.568714 3.832416 12.799910 2.465836 14.270378 6.585523 4.421427 4.955753 5.815242 6.234801 9.974803 11.929607 12.332273 10.534780 10.990098 2.820089 1.410764 14.883367 15.205956 2.442443 0.000000 9.051071 8.971198 7.973197 12.989507 3.831265 14.422308 2.466924 10.305372 11.976231 12.708873 10.604503 11.430686 6.622573 4.418472 4.961231 5.806838 6.244956 15.451615 14.901396 1.410573 2.819698 16.795944 16.291115 0.000000 8.553426 8.779287 8.025078 13.013606 3.831651 14.489760 2.466973 10.212282 12.177439 12.514154 10.775073 11.155873 6.619906 4.962042 4.420447 6.229030 5.815763 15.345542 15.182588 2.819813 1.410502 16.735594 16.586393 2.442145 0.000000 9.306505 8.652452 9.325046 4.345569 13.596423 2.855643 15.079649 7.183304 5.225096 5.224350 6.602317 6.602082 10.734643 12.809842 13.025286 11.409797 11.650523 2.449942 2.449980 15.786929 15.927980 1.414388 1.414365 17.195936 17.325488 0.000000 9.415170 9.502539 8.619209 13.658012 4.345669 15.117949 2.857548 10.899366 12.725900 13.263728 11.331679 11.936012 7.221668 5.227839 5.228597 6.596770 6.609133 16.063233 15.702154 2.450206 2.450132 17.434560 17.102464 1.414471 1.414528 17.930012 0.000000 5.791005 4.668159 4.824280 2.183299 8.924882 2.752171 10.371235 3.419417 1.095182 3.435150 2.159950 3.917615 6.189164 7.964516 8.625884 6.579666 7.372852 4.061219 2.764808 10.949394 11.356219 5.031033 4.057138 12.349038 12.711176 5.036698 13.174526 0.000000 4.773380 4.628665 5.759041 2.182247 9.803487 2.752313 11.265045 3.419513 3.435559 1.095033 3.919675 2.161146 7.008119 9.423097 8.895442 8.118543 7.492713 2.764018 4.061949 12.217599 11.878813 4.056773 5.031871 13.587443 13.283507 5.037150 14.087325 4.347521 0.000000 4.035115 2.725361 2.430132 3.466003 6.417392 4.721961 7.862560 2.167959 2.186238 3.916432 1.091649 3.439026 3.725554 5.472889 6.178167 4.080352 4.996613 5.906192 5.102915 8.466114 8.861659 7.125965 6.475712 9.868749 10.210131 7.376977 10.670634 2.508939 5.011029 0.000000 2.354278 2.650190 3.962404 3.466777 7.579840 4.724821 8.996756 2.163040 3.915021 2.190132 3.437732 1.092554 4.956630 7.422698 6.540277 6.251547 5.163609 5.103749 5.911386 10.041996 9.508879 6.477617 7.131546 11.369555 10.901383 7.381153 11.767172 5.009750 2.514597 4.323429 0.000000 6.304113 5.755078 4.520109 9.321153 2.186625 10.687878 2.758022 6.860481 8.174645 9.284210 6.862604 8.161102 3.451112 1.095133 3.434703 2.158234 3.930717 11.785423 11.074725 2.759171 4.076404 13.074795 12.437911 4.055366 5.045015 13.381338 5.044384 8.429108 10.273939 6.004460 8.383668 0.000000 4.629782 5.103944 4.710934 9.409513 2.179597 10.898899 2.750328 6.573472 8.797188 8.723306 7.417609 7.327645 3.438929 3.432843 1.095745 3.901753 2.154893 11.665613 11.722275 4.068610 2.754057 13.072137 13.122827 5.038009 4.050977 13.753791 5.038785 9.525713 9.402854 7.126614 6.955283 4.347253 0.000000 4.760646 3.827323 2.501901 6.893269 3.457319 8.223142 4.713615 4.636707 5.696435 6.999036 4.423651 6.018656 2.168705 2.176988 3.900697 1.094556 3.440474 9.359452 8.579756 5.090537 5.904982 10.620466 9.940082 6.465183 7.124300 10.888756 7.371799 5.930616 8.039039 3.516039 6.450061 2.499887 4.996038 0.000000 2.146006 2.795878 2.867306 7.036969 3.463913 8.518161 4.712503 4.233075 6.581604 6.264206 5.268895 4.861494 2.186642 3.925157 2.175557 3.447886 1.089206 9.228274 9.423731 5.907707 5.080329 10.636305 10.806454 7.123129 6.453287 11.363359 7.364346 7.426614 6.919291 5.227790 4.474213 5.019918 2.484945 4.340372 0.000000 6.686151 6.355606 7.320733 2.748616 11.476280 2.183272 12.948792 5.013162 4.059462 2.761442 5.030659 4.047164 8.643968 10.955955 10.674291 9.606318 9.279102 1.095814 3.437740 13.880421 13.577405 2.169955 3.915497 15.261707 14.986443 3.437869 15.784687 4.560144 2.276439 6.039998 4.567967 11.711317 11.250915 9.360384 8.796395 0.000000 7.342816 6.389321 6.736901 2.751198 10.874913 2.183376 12.325365 5.020058 2.766031 4.061352 4.053102 5.034371 8.113409 9.947233 10.507755 8.567930 9.216517 3.437782 1.095841 12.857854 13.337499 3.915526 2.170052 14.260942 14.694982 3.437929 15.130921 2.278554 4.561233 4.570255 6.046444 10.416520 11.354961 7.933684 9.155329 4.349548 0.000000 7.703084 7.397242 6.285221 11.185184 2.750434 12.578668 2.184082 8.621186 10.101802 11.033602 8.768239 9.834325 5.055276 2.754545 4.069333 4.041844 5.050348 13.688611 12.954498 1.095836 3.437973 14.996654 14.329545 2.169149 3.915223 15.300879 3.437611 10.406667 11.967365 7.972104 9.914150 2.257359 4.572693 4.552769 6.052754 13.598080 12.256839 0.000000 6.623174 6.978057 6.399591 11.233156 2.750367 12.713281 2.183441 8.422277 10.516200 10.632521 9.126370 9.259745 5.048061 4.071644 2.756828 5.029296 4.045099 13.471291 13.520525 3.437518 1.095753 14.872271 14.917059 3.915044 2.169573 15.555045 3.437852 11.147682 11.348542 8.696031 8.937571 4.580041 2.253547 6.043252 4.536574 13.038358 13.135801 4.350014 0.000000 9.142034 8.743194 9.626700 4.705618 13.848342 3.453957 15.329044 7.339035 5.895594 5.083965 7.112844 6.450677 10.991501 13.235869 13.104944 11.858816 11.708527 2.173109 3.915728 16.199828 16.010095 1.095683 3.437402 17.593948 17.419237 2.179818 18.175810 6.034785 4.550740 8.037856 6.994612 13.923319 13.712695 11.497436 11.259009 2.491749 5.011205 15.849948 15.498452 0.000000 9.635366 8.767723 9.187737 4.707103 13.350889 3.454007 14.802624 7.343666 5.086743 5.896578 6.454220 7.115502 10.576615 12.408521 12.968463 11.029213 11.658369 3.915728 2.173139 15.329314 15.803299 3.437449 1.095687 16.729659 17.165127 2.179866 17.607156 4.551461 6.035823 6.993891 8.044472 12.846343 13.798380 10.361856 11.542965 5.011179 2.491763 14.712371 15.576485 4.346255 0.000000 9.900600 9.737788 8.680440 13.640132 4.705647 15.046340 3.454970 11.023020 12.571557 13.435163 11.227174 12.192805 7.379570 5.080737 5.903132 6.444858 7.127286 16.130442 15.441459 2.172949 3.915410 17.451460 16.816547 1.095761 3.437250 17.780150 2.179839 12.877050 14.341022 10.436472 12.187094 4.543812 6.044842 6.980644 8.039990 15.998240 14.744675 2.490368 5.010800 18.285344 17.195840 0.000000 9.081382 9.422085 8.764705 13.680569 4.706089 15.160616 3.454950 10.867968 12.909731 13.106560 11.511512 11.732208 7.375171 5.904390 5.083463 7.110024 6.450556 15.948480 15.920785 3.915514 2.172803 17.347067 17.321758 3.437312 1.095749 18.001620 2.180009 13.487533 13.826327 11.003525 11.402581 6.052028 4.540838 8.038841 6.964227 15.527508 15.484026 5.010968 2.490993 17.984215 17.942487 4.346314 0.000000 10.393315 9.747945 10.413209 5.441078 14.682032 3.951152 16.163952 8.278811 6.295518 6.294817 7.681324 7.681191 11.823444 13.878775 14.119889 12.478911 12.745858 3.443324 3.443374 16.857828 17.018435 2.182645 2.182622 18.266683 18.414979 1.095509 19.012240 6.043411 6.043956 8.430381 8.434856 14.431171 14.849089 11.934701 12.456134 4.341981 4.342056 16.357275 16.646476 2.515201 2.515280 18.838509 19.092658 0.000000 10.485833 10.594472 9.714473 14.753442 5.441205 16.212865 3.953083 11.994073 13.816826 14.355357 12.423974 13.023738 8.317203 6.298281 6.299263 7.676144 7.687942 17.157480 16.791054 3.443647 3.443597 18.529122 18.190353 2.182946 2.183024 19.023371 1.095536 14.254990 15.172830 11.753540 12.839419 6.051126 6.045954 8.425603 8.416779 16.873869 16.211339 4.341589 4.342023 19.268070 18.686628 2.515472 2.515762 20.104930 0.000000 C24H18N2O 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 0 332.26959999999974 AuxInfo=1/0/N:27,26,24,25,22,23,20,21,18,19,14,15,9,10,16,17,11,12,7,6,5,4,13,8,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,27.1/rA:45O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;;;s4;s5;s2;s4;s4;s8s9;s8s10;s3;s5;s5;s13s14;s13s15;s6;s6;s7;s7;s18;s19;s20;s21;s22s23;s24s25;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0508231 0.0466921 0.0449897 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= 19701 NPrTT= 102096 LenC2= 13667 LenP2D= 42428. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 5.11D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 271 271 271 271 271 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1108.09294337579 -1108.21022187310 -0.117278497317 -1108.02695646122 0.183265411881 -1108.01829257805 0.008663883176 -1108.44456696764 -0.426274389594 -1108.06507542882 0.379491538827 -1108.47937478993 -0.414299361117 -1108.54269387489 -0.063319084957 -1108.55024833286 -0.007554457973 -1108.55089579228 -0.000647459422 -1108.55097151495 -0.000075722665 -1108.55098050726 -0.000008992312 -1108.55111079910 -0.000130291836 -1108.55110727283 0.000003526267 -1108.55111114675 -0.000003873915 -1108.55111114394 0.000000002802 -1108.55111120189 -0.000000057950 -1108.55111120436 -0.000000002466 -1108.55111120438 -0.000000000022 -1108.55111120452 -0.000000000135 -1108.55111120 20 1.102886366557e+03 -6.526363237406e+03 2.340230315658e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1117932310. IVT= 304336 IEndB= 304336 NGot= 2818572288 MDV= 1715107047 LenX= 1715107047 LenY= 1715012970 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= 46971 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 2818571528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1117641578. 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= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.97D-14 1.00D-09 XBig12= 2.87D+03 4.51D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.97D-14 1.00D-09 XBig12= 6.31D+02 4.17D+00. 135 vectors produced by pass 2 Test12= 1.97D-14 1.00D-09 XBig12= 1.76D+00 8.38D-02. 135 vectors produced by pass 3 Test12= 1.97D-14 1.00D-09 XBig12= 1.18D-03 2.19D-03. 112 vectors produced by pass 4 Test12= 1.97D-14 1.00D-09 XBig12= 3.29D-07 4.91D-05. 19 vectors produced by pass 5 Test12= 1.97D-14 1.00D-09 XBig12= 2.53D-11 4.13D-07. 2 vectors produced by pass 6 Test12= 1.97D-14 1.00D-09 XBig12= 3.91D-15 3.54D-09. InvSVY: IOpt=1 It= 1 EMax= 7.82D-14 Solved reduced A of dimension 673 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 383.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 773.516 12.993 259.444 -0.850 7.178 117.578 1283.370 100.375 666.044 -15.243 1.732 195.056 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3752.800S 2017-07-21T08:00:29.000+02:00 -18.76643 -14.16152 -14.03937 -9.96045 -9.95001 -9.93264 -9.92725 -9.92638 -9.92341 -9.92161 -9.92024 -9.91967 -9.91920 -9.91517 -9.91501 -9.91473 -9.91443 -9.91430 -9.91382 -9.91242 -9.91194 -9.91175 -9.91149 -9.91096 -9.91087 -9.91060 -9.90894 -1.04182 -0.87709 -0.80783 -0.79525 -0.78511 -0.77450 -0.74214 -0.71342 -0.69310 -0.68727 -0.68586 -0.68203 -0.67759 -0.66145 -0.62214 -0.58531 -0.57134 -0.56493 -0.54960 -0.54405 -0.54002 -0.52979 -0.51720 -0.49511 -0.48100 -0.47458 -0.45455 -0.43644 -0.43587 -0.43334 -0.42348 -0.42255 -0.40308 -0.40134 -0.39936 -0.39694 -0.39404 -0.38995 -0.38845 -0.38290 -0.37967 -0.37409 -0.35038 -0.34969 -0.34602 -0.34329 -0.33000 -0.32371 -0.32085 -0.31576 -0.31116 -0.30799 -0.30277 -0.29761 -0.27776 -0.26000 -0.25458 -0.24257 -0.23510 -0.23484 -0.23175 -0.23101 -0.21677 -0.21299 -0.19291 -0.11770 -0.06678 -0.05328 -0.05012 -0.04613 -0.04422 -0.03858 -0.01292 0.00359 0.07234 0.07825 0.08474 0.08892 0.08931 0.09549 0.10631 0.10646 0.11280 0.12326 0.12591 0.12804 0.12850 0.13483 0.13609 0.13805 0.13942 0.14500 0.15186 0.16227 0.16374 0.17487 0.17950 0.18138 0.18455 0.19504 0.20066 0.20239 0.20930 0.21028 0.21094 0.21450 0.21810 0.22592 0.23510 0.24465 0.24759 0.25377 0.25691 0.25822 0.27263 0.27678 0.27878 0.28508 0.29377 0.29778 0.30412 0.30863 0.31053 0.31408 0.31974 0.32179 0.32400 0.32787 0.33192 0.33318 0.33693 0.34199 0.34833 0.35213 0.35582 0.35851 0.35968 0.36497 0.36583 0.36893 0.37285 0.37562 0.37802 0.38276 0.38373 0.38469 0.38552 0.38809 0.39220 0.40050 0.40423 0.40915 0.41475 0.41599 0.41784 0.42282 0.42709 0.42985 0.44447 0.44787 0.44845 0.45229 0.45456 0.45519 0.46567 0.46759 0.47594 0.47904 0.48260 0.48537 0.49326 0.50354 0.51534 0.52364 0.54124 0.54457 0.56135 0.57758 0.58876 0.59644 0.60494 0.60680 0.61076 0.61462 0.61851 0.62085 0.62727 0.63085 0.63481 0.63736 0.64746 0.65414 0.65807 0.66001 0.66380 0.69487 0.69913 0.73095 0.74199 0.76116 0.76922 0.77731 0.80548 0.81577 0.84622 0.88643 0.89207 0.90791 0.91546 0.92145 0.92509 0.92693 0.93278 0.93619 0.94635 0.96236 0.96857 0.97288 0.98351 0.99430 1.00377 1.02302 1.02832 1.03596 1.04951 1.05521 1.06427 1.07746 1.10191 1.12196 1.12631 1.16256 1.16669 1.19202 1.19872 1.20648 1.22234 1.24902 1.25706 1.25993 1.30517 1.30757 1.31089 1.34941 1.39313 1.44348 1.46303 1.47616 1.47825 1.48545 1.53793 1.72716 22.25214 22.26140 22.42344 22.43249 22.53158 22.53889 22.54690 22.54983 22.56610 22.57094 22.59639 22.60305 22.61948 22.62316 22.67047 22.67442 22.70064 22.70759 22.71158 22.71958 22.76086 22.76445 22.78017 22.78558 31.40129 31.56711 41.55279 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 O N N C C C C 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 H H -0.294241 -0.094408 -0.080904 0.373277 0.365676 0.336405 0.337955 0.377672 -0.369648 -0.375270 -0.347779 -0.397790 0.177278 -0.372984 -0.378168 -0.389708 -0.319687 -0.389104 -0.388691 -0.388544 -0.386831 -0.233342 -0.234312 -0.234776 -0.234943 -0.238225 -0.239577 0.243758 0.244596 0.283407 0.288698 0.239282 0.238486 0.247556 0.306307 0.239429 0.238963 0.237094 0.238971 0.228302 0.228067 0.226985 0.227424 0.232145 0.231198 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 O N N C C C C C C C C C C C C C C C C C C C C C C C C -0.294241 -0.094408 -0.080904 0.373277 0.365676 0.336405 0.337955 0.377672 -0.125890 -0.130674 -0.064372 -0.109092 0.177278 -0.133702 -0.139682 -0.142151 -0.013380 -0.149675 -0.149728 -0.151451 -0.147860 -0.005040 -0.006245 -0.007792 -0.007519 -0.006080 -0.008379 0.00000 3.43416686e-01 -6.32264130e-01 1.47657595e-01 7.73516055e+02 1.29928945e+01 2.59444004e+02 -8.49663685e-01 7.17845069e+00 1.17578064e+02 -3.4600 -1.6962 -0.0010 0.0010 0.0016 6.4927 15.5090 25.4626 36.3948 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.4551 25.4357 36.3810 44.1895 59.9167 74.6965 82.8311 88.1938 110.2709 131.7978 150.8947 164.8538 227.9084 249.2720 273.1836 311.8439 334.2314 378.9268 389.5314 403.3850 404.5869 410.4545 415.2813 417.7499 433.3885 481.2502 492.3707 510.4450 543.5205 563.3449 584.9894 612.9290 613.2731 631.3099 633.5969 644.6901 647.3926 700.7176 700.8636 712.7265 732.0816 738.5071 747.0637 773.6607 775.7190 822.0757 840.9631 847.5267 848.8197 850.4186 854.7157 856.4910 862.9677 921.8499 922.5640 973.7730 973.9407 974.7562 984.0518 985.7535 986.5736 989.4890 990.8041 991.9823 994.8148 995.1362 995.7322 1009.8497 1012.2788 1039.2590 1039.8152 1077.1087 1085.8353 1086.7831 1113.6221 1120.8647 1168.6714 1174.4585 1174.5697 1185.7851 1194.8502 1197.8172 1218.6103 1229.2244 1289.9581 1292.0204 1299.4240 1304.1126 1312.6003 1315.2084 1343.6439 1364.0031 1369.5158 1380.8175 1383.4391 1417.5210 1427.5838 1438.3388 1441.3313 1466.7294 1470.9574 1502.3213 1506.0638 1540.9760 1577.3062 1584.4928 1592.5607 1607.6628 1609.5684 1613.2623 1613.7793 3124.5026 3124.8325 3128.9411 3129.3399 3137.9581 3139.1045 3141.0941 3143.8408 3144.8096 3149.1015 3151.2023 3151.3495 3165.6050 3166.7057 3166.8109 3185.6253 3193.3394 3216.6533 5.9850 3.7042 6.1942 5.7507 5.2013 3.7346 5.0783 5.2360 6.3521 5.5929 6.0537 5.5977 5.6691 5.5491 7.8621 5.0881 5.5811 6.6131 5.2896 2.8719 2.9120 3.8850 3.0884 3.1497 5.3814 4.5230 4.4212 3.9403 3.0362 2.4810 7.7732 6.5720 6.5310 6.9168 6.9248 5.4923 6.8562 1.7409 1.7495 5.8997 3.2553 2.8753 6.1113 1.9975 2.1050 5.9220 1.2800 1.3917 1.2563 1.2711 4.8381 1.6718 1.6018 1.4559 1.4495 1.4360 1.3983 1.4391 1.6279 1.5659 2.9706 2.3144 5.2631 1.8211 4.5931 1.3254 1.3225 3.1603 2.8651 1.9496 1.8990 3.2146 1.6285 1.6291 1.3219 1.3689 1.4077 1.0535 1.0530 1.2188 1.1628 1.3065 3.2108 2.3329 2.9971 2.9144 1.3048 1.3735 1.5097 1.4497 3.9151 3.0174 4.1189 9.4007 8.6839 4.4044 4.5457 2.4291 2.4905 2.1258 2.1816 2.7731 2.8543 6.1327 6.0210 6.0429 7.4202 6.0361 6.1006 6.2156 6.2739 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