Gaussian 09 GINC-KIMIK2075 CBGUSER 000213502 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 324.24759999999975 0 1 AuxInfo=1/0/N:24,25,26,18,19,20,22,21,23,12,13,14,16,15,17,6,9,10,11,5,7,8,3,4,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(18,19)(21,22)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,21.3,22.3,25.1,26.1/rA:44O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s1s3s5;s2s4s5;s6;s3;s4;s9;s9;s10;s11;s10;s11;s12;s13;s14;s15;s16;s17;s18s19;s20s22;s21s23;s5;s6;s6;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1720.inp" -scrdir="/scratch/" chk=000213502.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000213502 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 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 (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 3 4 4 5 5 5 5 6 6 6 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 7 8 4 7 10 8 11 6 7 8 27 9 28 29 12 13 14 16 15 17 18 30 19 31 20 32 21 33 22 34 23 35 24 36 24 37 25 38 26 39 25 40 26 41 42 43 44 1.2027 1.2012 1.4337 1.4433 1.45 1.453 1.4555 1.5331 1.5271 1.5267 1.1217 1.5067 1.1129 1.1127 1.4025 1.4026 1.4077 1.4044 1.4072 1.4033 1.3974 1.0904 1.3973 1.0905 1.3954 1.0925 1.3955 1.0919 1.3968 1.0901 1.397 1.0906 1.3986 1.089 1.3987 1.0891 1.399 1.09 1.3992 1.0899 1.3981 1.0899 1.3982 1.0898 1.0881 1.088 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A77 A78 4 4 7 3 3 8 6 6 6 7 7 8 5 5 5 9 9 28 1 1 3 2 2 4 6 6 12 3 3 14 4 4 15 9 9 18 9 9 19 10 10 20 11 11 21 10 10 22 11 11 23 12 12 24 13 13 24 14 14 25 15 15 26 16 16 25 17 17 26 18 18 19 20 20 22 21 21 23 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 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 7 10 10 8 11 11 7 8 27 8 27 27 9 28 29 28 29 29 3 5 5 4 5 5 12 13 13 14 16 16 15 17 17 18 30 30 19 31 31 20 32 32 21 33 33 22 34 34 23 35 35 24 36 36 24 37 37 25 38 38 26 39 39 25 40 40 26 41 41 19 42 42 22 43 43 23 44 44 110.234 117.6214 122.1691 109.1799 116.8319 119.6233 112.6594 111.9235 109.1615 104.629 108.799 109.54 112.7228 108.7691 108.929 110.3016 110.3163 105.5337 123.5687 128.7305 107.6554 123.1744 128.8368 107.8048 120.0695 120.1059 119.8246 116.864 122.3053 120.8125 116.2595 122.7715 120.948 119.9599 120.1013 119.937 119.9595 120.1647 119.8745 119.0776 120.5041 120.4122 119.0296 120.4125 120.5502 119.0901 120.9758 119.9341 119.0335 120.9093 120.0569 120.1934 119.7992 120.0073 120.1941 119.7899 120.0158 120.5769 119.454 119.9691 120.5148 119.5021 119.9831 120.5954 119.4427 119.9616 120.5528 119.464 119.9828 119.8672 120.0769 120.0558 119.8437 120.0586 120.0976 119.9152 120.0195 120.0651 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D113 D114 D115 D116 D117 D118 D119 7 7 10 10 4 4 10 10 4 4 7 7 3 3 11 11 3 3 8 8 7 7 7 8 8 8 27 27 27 6 6 8 8 27 27 6 6 7 7 27 27 5 5 28 28 29 29 6 6 13 13 6 6 12 12 3 3 16 16 3 3 14 14 4 4 17 17 4 4 15 15 9 9 30 30 9 9 31 31 10 10 32 32 11 11 33 33 10 10 34 34 11 11 35 35 12 12 36 36 13 13 37 37 14 14 38 38 15 15 39 39 16 16 40 40 17 17 41 41 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 4 4 4 4 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 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 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 8 11 8 11 1 5 1 5 14 16 14 16 2 5 2 5 15 17 15 17 9 28 29 9 28 29 9 28 29 1 3 1 3 1 3 2 4 2 4 2 4 12 13 12 13 12 13 18 30 18 30 19 31 19 31 20 32 20 32 22 34 22 34 21 33 21 33 23 35 23 35 24 36 24 36 24 37 24 37 25 38 25 38 26 39 26 39 25 40 25 40 26 41 26 41 19 42 19 42 18 42 18 42 22 43 22 43 23 44 23 44 20 43 20 43 21 44 21 44 7.4108 147.0906 153.8503 -66.4698 177.1389 -5.1223 32.4943 -149.7669 168.3087 -10.1469 -49.4817 132.0627 177.9579 -6.579 39.5794 -144.9574 166.1523 -12.1932 -58.5184 123.1362 59.2093 -63.4468 -178.0012 -58.3744 178.9695 64.4151 -179.8099 57.534 -57.0203 56.7745 -120.8102 178.5859 1.0012 -64.4132 118.0021 -59.2387 125.6372 178.4681 3.344 61.9784 -113.1457 -90.6249 89.4033 31.1685 -148.8033 147.3649 -32.6069 -179.5821 0.9141 0.3897 -179.114 179.6457 -0.7585 -0.3261 179.2697 -178.1619 2.7278 0.3182 -178.7922 177.7113 -2.2131 -0.6845 179.3912 -177.8224 3.1826 0.5554 -178.4396 177.3665 -2.802 -0.9033 178.9281 -0.1518 179.9346 179.3527 -0.5608 0.0244 179.874 -179.5726 0.2769 0.2332 -179.7954 179.3444 -0.6842 0.1521 -179.8529 179.1457 -0.8594 0.5056 -179.6981 -179.5692 0.227 0.5495 -179.6963 -179.2834 0.4708 -0.1504 179.9623 179.763 -0.1244 0.2142 -179.8984 -179.635 0.2524 -0.4101 179.7314 179.6187 -0.2397 -0.4995 179.6877 179.5056 -0.3073 0.0346 179.893 -179.7606 0.0977 0.143 179.9558 -179.61 0.2028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 254 264 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 44 44 44 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= 18528 NPrTT= 95866 LenC2= 16528 LenP2D= 52314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 7.58D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 254 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00339 0.00528 0.00557 0.00679 0.00960 0.01184 0.01289 0.01483 0.01535 0.01713 0.01869 0.02008 0.02027 0.02057 0.02064 0.02070 0.02082 0.02087 0.02091 0.02102 0.02106 0.02106 0.02107 0.02108 0.02110 0.02112 0.02115 0.02116 0.02117 0.02121 0.02123 0.02125 0.02128 0.02137 0.02147 0.02455 0.03106 0.04197 0.04830 0.04948 0.05462 0.06801 0.09194 0.12894 0.14463 0.15899 0.15972 0.15990 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16021 0.16031 0.20468 0.21868 0.21987 0.22000 0.22001 0.22008 0.22017 0.22248 0.22788 0.23335 0.23444 0.23542 0.23938 0.24289 0.24707 0.24871 0.25090 0.25456 0.28032 0.28808 0.29319 0.31384 0.31511 0.32167 0.32307 0.32435 0.33096 0.34585 0.34639 0.34749 0.34763 0.34771 0.34810 0.34825 0.34832 0.34858 0.34919 0.34957 0.34989 0.35031 0.35043 0.35128 0.36570 0.36841 0.38165 0.40916 0.41315 0.41654 0.41673 0.41731 0.41811 0.42606 0.45001 0.45175 0.45362 0.45376 0.45524 0.45818 0.45898 0.45934 0.45956 0.46134 0.46276 0.49532 0.79169 1.03416 RFO step: Lambda=-1.17616165D-07. 1 2 0.00069680 0.00000046 0.00000026 0.00000020 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 A77 A78 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 D113 D114 D115 D116 D117 D118 D119 2.37553 2.37458 2.73789 2.67283 2.71726 2.67378 2.72148 2.95321 2.88850 2.88894 2.09327 2.87867 2.08783 2.08820 2.68299 2.68265 2.67865 2.67902 2.67619 2.67703 2.67059 2.07257 2.67061 2.07192 2.66675 2.06334 2.66730 2.06453 2.66524 2.06642 2.66509 2.06679 2.67305 2.07115 2.67253 2.07078 2.67195 2.06991 2.67196 2.06986 2.67220 2.07003 2.67296 2.06993 2.07102 2.06956 2.06975 1.92432 2.10335 2.18387 1.92144 2.10330 2.16832 1.99430 1.96126 1.87999 1.83175 1.87813 1.91629 1.98442 1.86527 1.86489 1.92733 1.93092 1.88689 2.18548 2.22332 1.87283 2.18129 2.22565 1.87412 2.10238 2.10738 2.07336 2.07156 2.10820 2.10311 2.06819 2.10787 2.10673 2.10569 2.08354 2.09396 2.10480 2.08458 2.09380 2.08196 2.09150 2.10951 2.08150 2.09222 2.10927 2.08475 2.09993 2.09850 2.08239 2.09781 2.10294 2.09700 2.09086 2.09530 2.09806 2.08979 2.09533 2.10669 2.08013 2.09636 2.10438 2.08206 2.09672 2.10442 2.08198 2.09677 2.10405 2.08258 2.09652 2.08745 2.09789 2.09783 2.08533 2.09934 2.09851 2.08716 2.09848 2.09754 -0.02330 2.69284 2.74024 -0.82681 3.10913 0.02375 0.36686 -2.71851 2.75092 -0.41741 -0.82786 2.28700 3.08832 0.01232 0.39134 -2.68466 2.70148 -0.47002 -0.92811 2.18358 1.00383 -1.12728 3.13921 -1.08087 3.07121 1.05451 3.08942 0.95830 -1.05840 1.02760 -2.17180 -3.09942 -0.01563 -1.05903 2.02475 -0.89470 2.17912 -3.07188 0.00194 1.19724 -2.01212 -1.57268 1.55690 0.52372 -2.62989 2.61200 -0.54161 3.12994 -0.01142 0.00013 -3.14123 -3.12883 0.00815 0.00094 3.13792 3.10640 -0.01307 -0.00854 -3.12801 -3.11872 0.02004 -0.00435 3.13442 3.10672 -0.01393 -0.00498 -3.12563 -3.12076 0.01078 -0.00974 3.12180 -0.00071 3.13448 3.14065 -0.00735 -0.00145 -3.14048 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0.00011 -0.00019 0.00016 0.00007 0.00010 -0.00012 0.00001 -0.00003 0.00008 -0.00005 -0.00001 0.00001 0.00000 0.00007 0.00005 -0.00011 0.00004 -0.00005 0.00001 0.00003 -0.00005 0.00003 0.00005 -0.00004 0.00000 0.00008 -0.00005 -0.00002 0.00000 -0.00019 0.00019 0.00004 -0.00010 0.00005 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00007 0.00009 -0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00003 -0.00005 0.00002 0.00000 0.00001 -0.00001 0.00004 -0.00004 0.00001 -0.00005 -0.00001 0.00006 0.00015 0.00063 -0.00138 -0.00090 -0.00014 -0.00068 0.00141 0.00087 0.00089 0.00049 -0.00080 -0.00120 0.00026 0.00046 -0.00017 0.00003 0.00036 0.00060 0.00084 0.00109 -0.00034 -0.00017 -0.00034 -0.00039 -0.00021 -0.00039 -0.00030 -0.00013 -0.00030 0.00027 0.00081 0.00038 0.00092 0.00025 0.00079 -0.00067 -0.00086 -0.00064 -0.00083 -0.00066 -0.00085 -0.00049 -0.00054 -0.00062 -0.00066 -0.00062 -0.00067 -0.00014 -0.00019 -0.00010 -0.00014 0.00012 0.00009 0.00007 0.00005 -0.00032 -0.00052 0.00008 -0.00011 0.00023 0.00058 -0.00018 0.00017 0.00020 -0.00009 -0.00005 -0.00034 -0.00014 -0.00004 0.00011 0.00021 0.00003 0.00008 0.00008 0.00012 0.00001 -0.00007 0.00004 -0.00004 0.00007 0.00003 0.00026 0.00022 -0.00006 0.00001 0.00023 0.00029 0.00014 0.00012 -0.00021 -0.00023 -0.00006 -0.00005 -0.00016 -0.00015 0.00005 0.00007 0.00001 0.00003 -0.00007 -0.00009 0.00001 -0.00001 -0.00011 0.00011 -0.00007 0.00015 0.00011 0.00016 0.00004 0.00010 0.00001 -0.00021 0.00003 -0.00019 -0.00005 -0.00010 -0.00006 -0.00012 2.37554 2.37471 2.73802 2.67305 2.71742 2.67393 2.72158 2.95315 2.88846 2.88901 2.09323 2.87882 2.08787 2.08813 2.68299 2.68265 2.67859 2.67898 2.67623 2.67704 2.67059 2.07259 2.67061 2.07192 2.66673 2.06336 2.66726 2.06451 2.66525 2.06645 2.66510 2.06678 2.67304 2.07115 2.67251 2.07077 2.67196 2.06990 2.67195 2.06987 2.67220 2.07002 2.67293 2.06993 2.07103 2.06956 2.06975 1.92424 2.10321 2.18351 1.92144 2.10326 2.16855 1.99421 1.96139 1.88001 1.83176 1.87819 1.91615 1.98444 1.86524 1.86504 1.92721 1.93083 1.88700 2.18529 2.22347 1.87290 2.18139 2.22553 1.87413 2.10235 2.10746 2.07332 2.07155 2.10821 2.10311 2.06827 2.10791 2.10662 2.10572 2.08349 2.09397 2.10483 2.08453 2.09382 2.08201 2.09145 2.10950 2.08157 2.09217 2.10925 2.08475 2.09975 2.09869 2.08244 2.09771 2.10299 2.09698 2.09089 2.09529 2.09806 2.08980 2.09532 2.10662 2.08022 2.09633 2.10439 2.08207 2.09671 2.10440 2.08200 2.09677 2.10409 2.08253 2.09653 2.08746 2.09789 2.09782 2.08537 2.09930 2.09852 2.08711 2.09848 2.09759 -0.02316 2.69347 2.73885 -0.82770 3.10899 0.02307 0.36828 -2.71764 2.75182 -0.41691 -0.82866 2.28580 3.08858 0.01278 0.39117 -2.68463 2.70184 -0.46942 -0.92726 2.18467 1.00349 -1.12745 3.13886 -1.08125 3.07099 1.05412 3.08911 0.95818 -1.05870 1.02787 -2.17099 -3.09904 -0.01471 -1.05878 2.02555 -0.89538 2.17826 -3.07252 0.00111 1.19658 -2.01297 -1.57317 1.55636 0.52310 -2.63056 2.61138 -0.54228 3.12980 -0.01160 0.00004 -3.14137 -3.12871 0.00824 0.00101 3.13797 3.10608 -0.01359 -0.00846 -3.12812 -3.11849 0.02062 -0.00453 3.13459 3.10692 -0.01402 -0.00503 -3.12597 -3.12090 0.01074 -0.00963 3.12202 -0.00067 3.13456 3.14073 -0.00722 -0.00144 -3.14055 -3.13837 0.00571 0.01519 -3.13249 3.13462 -0.01306 0.01609 -3.13275 3.13682 -0.01202 0.01101 -3.13682 -3.12810 0.00725 0.01345 -3.13758 -3.11817 0.01399 0.00026 3.13644 -3.13496 0.00122 0.00079 -3.13539 3.13989 0.00371 -0.00884 3.13201 3.13890 -0.00344 -0.01237 3.13003 3.13653 -0.00426 -0.00442 3.13791 -3.13972 0.00262 -0.00259 3.13820 -3.13467 0.00612 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000128 0.000016 0.003263 0.000697 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.993214e-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 3 4 4 5 5 5 5 6 6 6 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 7 8 4 7 10 8 11 6 7 8 27 9 28 29 12 13 14 16 15 17 18 30 19 31 20 32 21 33 22 34 23 35 24 36 24 37 25 38 26 39 25 40 26 41 42 43 44 1.2571 1.2566 1.4488 1.4144 1.4379 1.4149 1.4401 1.5628 1.5285 1.5288 1.1077 1.5233 1.1048 1.105 1.4198 1.4196 1.4175 1.4177 1.4162 1.4166 1.4132 1.0968 1.4132 1.0964 1.4112 1.0919 1.4115 1.0925 1.4104 1.0935 1.4103 1.0937 1.4145 1.096 1.4142 1.0958 1.4139 1.0953 1.4139 1.0953 1.4141 1.0954 1.4145 1.0954 1.0959 1.0952 1.0953 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A77 A78 4 4 7 3 3 8 6 6 6 7 7 8 5 5 5 9 9 28 1 1 3 2 2 4 6 6 12 3 3 14 4 4 15 9 9 18 9 9 19 10 10 20 11 11 21 10 10 22 11 11 23 12 12 24 13 13 24 14 14 25 15 15 26 16 16 25 17 17 26 18 18 19 20 20 22 21 21 23 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 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 7 10 10 8 11 11 7 8 27 8 27 27 9 28 29 28 29 29 3 5 5 4 5 5 12 13 13 14 16 16 15 17 17 18 30 30 19 31 31 20 32 32 21 33 33 22 34 34 23 35 35 24 36 36 24 37 37 25 38 38 26 39 39 25 40 40 26 41 41 19 42 42 22 43 43 23 44 44 110.2555 120.513 125.1264 110.0902 120.51 124.2355 114.2652 112.372 107.7156 104.9515 107.6087 109.7954 113.6992 106.8723 106.8505 110.4281 110.6335 108.1108 125.219 127.3867 107.3054 124.9786 127.5204 107.3794 120.4573 120.7442 118.795 118.6918 120.7911 120.4992 118.4987 120.772 120.7069 120.6469 119.3783 119.9748 120.5962 119.4376 119.9657 119.2877 119.834 120.866 119.2609 119.8755 120.8525 119.4473 120.3174 120.2352 119.3123 120.1958 120.4894 120.1494 119.7977 120.0519 120.2102 119.736 120.0536 120.7042 119.1825 120.1123 120.5721 119.2935 120.1331 120.5744 119.2885 120.1361 120.5533 119.323 120.1215 119.6022 120.2001 120.1969 119.4807 120.2835 120.2358 119.5856 120.2343 120.18 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D112 D113 D114 D115 D116 D117 D118 7 7 10 10 4 4 10 10 4 4 7 7 3 3 11 11 3 3 8 8 7 7 7 8 8 8 27 27 27 6 6 8 8 27 27 6 6 7 7 27 27 5 5 28 28 29 29 6 6 13 13 6 6 12 12 3 3 16 16 3 3 14 14 4 4 17 17 4 4 15 15 9 9 30 30 9 9 31 31 10 10 32 32 11 11 33 33 10 10 34 34 11 11 35 35 12 12 36 36 13 13 37 37 14 14 38 38 15 15 39 39 16 16 40 40 17 17 41 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 4 4 4 4 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 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 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 8 11 8 11 1 5 1 5 14 16 14 16 2 5 2 5 15 17 15 17 9 28 29 9 28 29 9 28 29 1 3 1 3 1 3 2 4 2 4 2 4 12 13 12 13 12 13 18 30 18 30 19 31 19 31 20 32 20 32 22 34 22 34 21 33 21 33 23 35 23 35 24 36 24 36 24 37 24 37 25 38 25 38 26 39 26 39 25 40 25 40 26 41 26 41 19 42 19 42 18 42 18 42 22 43 22 43 23 44 23 44 20 43 20 43 21 44 21 -1.3351 154.2883 157.004 -47.3726 178.1398 1.3609 21.0198 -155.7591 157.6163 -23.9156 -47.4326 131.0355 176.9475 0.7059 22.4221 -153.8195 154.7836 -26.9301 -53.1765 125.1097 57.5155 -64.5883 179.8633 -61.9292 175.9671 60.4187 177.0105 54.9068 -60.6416 58.877 -124.435 -177.5834 -0.8954 -60.6782 116.0098 -51.2626 124.8545 -176.0057 0.1114 68.5968 -115.2861 -90.1078 89.2037 30.0067 -150.6817 149.6566 -31.0318 179.3325 -0.6542 0.0077 -179.979 -179.2689 0.4667 0.0539 179.7896 177.9835 -0.7489 -0.4893 -179.2217 -178.6894 1.1485 -0.249 179.5889 178.0022 -0.7981 -0.2852 -179.0856 -178.8065 0.6178 -0.5581 178.8662 -0.0406 179.5924 179.9461 -0.4209 -0.083 -179.9362 -179.8172 0.3295 0.8664 -179.4801 179.5854 -0.7612 0.9252 -179.4937 179.7136 -0.7054 0.6232 -179.7335 -179.2148 0.4285 0.7739 -179.7673 -178.6487 0.8101 0.0119 179.7007 -179.6201 0.0686 0.0495 -179.6393 179.9022 0.2135 -0.5001 179.4448 179.8497 -0.2054 -0.7149 179.3279 179.7075 -0.2496 -0.2538 179.8013 -179.894 0.1611 -0.1454 179.8117 -179.5999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 324.24759999999975 AuxInfo=1/0/N:24,25,26,18,19,20,22,21,23,12,13,14,16,15,17,6,9,10,11,5,7,8,3,4,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(18,19)(21,22)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,21.3,22.3,25.1,26.1/rA:44O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s1s3s5;s2s4s5;s6;s3;s4;s9;s9;s10;s11;s10;s11;s12;s13;s14;s15;s16;s17;s18s19;s20s22;s21s23;s5;s6;s6;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.753704 0.000000 2.334326 3.496954 0.000000 3.505418 2.337560 1.433682 0.000000 2.465060 2.464504 2.398356 2.408074 0.000000 3.108861 3.110158 3.523721 3.563479 1.533082 0.000000 1.202653 3.595624 1.443307 2.360063 1.527097 2.546810 0.000000 3.596712 1.201180 2.352770 1.453026 1.526725 2.535555 2.416729 0.000000 3.576148 3.572348 3.618689 3.686829 2.530829 1.506726 3.036555 3.013806 0.000000 2.955011 4.726881 1.450012 2.466902 3.726202 4.911338 2.532624 3.656899 4.983508 0.000000 4.702333 2.942496 2.461248 1.455506 3.700187 4.571950 3.630614 2.514068 4.285988 3.104654 0.000000 3.398450 4.800488 3.844484 4.342032 3.370355 2.520855 3.262268 4.041377 1.402467 4.982048 4.871402 0.000000 4.795576 3.379090 4.254348 3.901860 3.360055 2.521424 4.050423 3.219754 1.402595 5.619082 4.086994 2.427105 0.000000 2.898644 5.918136 2.434951 3.725854 4.496028 5.470942 3.037217 4.773143 5.447073 1.407729 4.319163 5.086914 6.267216 0.000000 5.911748 2.934175 3.713694 2.431309 4.508462 5.356017 4.768384 3.056592 5.171698 4.301915 1.407240 5.973425 4.696822 5.602899 0.000000 4.242080 5.060843 2.500324 2.874699 4.622292 5.949701 3.695941 4.197052 6.080658 1.404429 3.187576 6.238640 6.523661 2.445308 4.051986 0.000000 4.996290 4.186496 2.875835 2.509799 4.542037 5.211061 4.131242 3.636168 4.576159 3.207265 1.403337 4.800804 4.369659 4.098269 2.445574 3.413159 0.000000 4.528814 5.652140 4.635592 5.074967 4.600030 3.804706 4.386342 4.984202 2.424270 5.620389 5.240277 1.397402 2.797916 5.634481 6.321358 6.819493 4.834477 0.000000 5.650014 4.510422 4.978935 4.703819 4.591993 3.804980 4.998189 4.345673 2.424260 6.189630 4.521090 2.797901 1.397269 6.715749 5.134266 7.079345 4.406454 2.420887 0.000000 4.164012 7.132740 3.718507 4.873172 5.830599 6.857613 4.387677 6.029470 6.829654 2.416203 5.295871 6.407330 7.611502 1.395371 6.481250 2.805301 4.951771 6.843704 7.978588 0.000000 7.111277 4.178610 4.862456 3.717534 5.823008 6.538956 6.010539 4.388971 6.139306 5.279718 2.415320 6.848649 5.459899 6.487599 1.395527 4.899329 2.806189 6.949031 5.588012 7.225510 0.000000 5.182830 6.447944 3.761921 4.264970 5.929960 7.243252 4.864515 5.590646 7.340066 2.414727 4.429455 7.345755 7.821205 2.804666 5.212066 1.396784 4.403405 7.836972 8.281971 2.420525 5.853826 0.000000 6.379544 5.130172 4.263619 3.769426 5.851311 6.425974 5.525187 4.808952 5.656783 4.440475 2.413281 5.869367 5.189864 5.255035 2.805127 4.387006 1.397012 5.650156 4.941224 5.903713 2.421589 5.149130 0.000000 5.542309 5.534602 5.149820 5.236765 5.104040 4.307878 5.141420 5.113740 2.801165 6.193790 5.083991 2.423739 2.423746 6.432944 5.944473 7.220786 4.645673 1.398570 1.398703 7.626450 6.363003 8.292817 5.189713 0.000000 5.157330 7.364266 4.239818 5.094636 6.444363 7.638486 5.148925 6.376276 7.667000 2.791330 5.345697 7.423624 8.301956 2.427042 6.321210 2.427702 5.083696 7.853051 8.684911 1.399048 6.953936 1.398139 5.858811 8.477066 0.000000 7.315256 5.132528 5.087115 4.242323 6.396534 7.009556 6.330668 5.117629 6.356064 5.339854 2.788966 6.810631 5.685398 6.344094 2.426536 5.042659 2.427467 6.661602 5.508002 6.976467 1.399174 5.826263 1.398233 6.032039 6.749761 0.000000 2.849925 2.848386 3.130801 3.112147 1.121659 2.176537 2.166586 2.175897 3.487921 4.253016 4.494594 4.324329 4.314963 5.014473 5.141164 5.009504 5.469636 5.623899 5.616290 6.260035 6.512707 6.259785 6.774492 6.171010 6.802916 7.224456 0.000000 2.939878 4.135742 4.066353 4.399886 2.164939 1.112942 2.813636 3.486881 2.161597 5.323097 5.506115 2.670518 3.386736 5.649116 6.380495 6.469406 6.056363 4.040685 4.544767 7.003738 7.583426 7.676439 7.319380 4.806885 7.912516 8.001509 2.477693 0.000000 4.133530 2.949627 4.371234 4.106161 2.166857 1.112724 3.495803 2.810328 2.161619 5.785375 5.036403 3.381299 2.677752 6.473029 5.563969 6.690817 5.829692 4.540857 4.045752 7.850684 6.726735 8.031368 6.950389 4.807271 8.544108 7.348029 2.476680 1.772030 0.000000 2.794868 5.321015 3.879141 4.663686 3.434016 2.728288 3.041801 4.420874 2.165627 4.868246 5.400681 1.090435 3.416494 4.745145 6.592905 6.218365 5.348145 2.159317 3.888286 6.028753 7.559658 7.234537 6.517829 3.410917 7.160129 7.533776 4.233925 2.475545 3.712463 0.000000 5.310779 2.763322 4.580224 3.913321 3.418093 2.730309 4.419136 2.990484 2.166508 5.979043 4.084577 3.417014 1.090543 6.811572 4.387144 6.721479 4.646316 3.888428 2.158621 8.150258 5.172117 8.075603 5.397296 3.410632 8.711653 5.635338 4.218775 3.722082 2.489732 4.319980 0.000000 2.330001 6.058768 2.641612 4.057093 4.313527 5.037889 2.797658 4.870258 4.950781 2.176349 4.751024 4.384143 5.919708 1.092478 6.110077 3.435461 4.484513 4.950961 6.346909 2.164240 7.033062 3.897077 5.692451 5.921226 3.418202 6.860268 4.884697 5.059583 6.108412 3.894138 6.584009 0.000000 6.074945 2.429409 4.039663 2.629931 4.368490 5.281650 4.889301 2.858817 5.366860 4.724054 2.174428 6.344902 4.924995 6.094426 1.091867 4.432327 3.433976 6.868027 5.585418 7.008132 2.165334 5.638277 3.896879 6.533125 6.820463 3.418249 4.799663 6.309145 5.319988 6.924805 4.415534 6.595109 0.000000 4.747639 4.483860 2.756134 2.557276 4.556434 5.934168 3.972423 3.825869 6.129806 2.176417 2.741410 6.515786 6.399739 3.437006 3.282996 1.090141 3.311463 7.124813 7.017925 3.895402 4.166113 2.158488 4.184283 7.362160 3.413191 4.552132 4.889342 6.586948 6.523249 6.627336 6.425754 4.341702 3.533809 0.000000 4.393244 4.669630 2.565972 2.766929 4.442590 5.031840 3.734028 3.890703 4.316294 2.787281 2.175076 4.239159 4.370934 3.359664 3.436769 3.345240 1.090555 4.225559 4.356157 4.255388 3.896677 4.239972 2.160345 4.287061 4.633272 3.414301 5.417245 5.728580 5.816021 4.660558 4.874585 3.606402 4.338896 3.580770 0.000000 4.874516 6.645202 5.198333 5.836908 5.405969 4.675984 4.955985 5.890395 3.410263 5.983596 5.988490 2.156633 3.886883 5.746732 7.151245 7.228113 5.408501 1.088969 3.408247 6.835170 7.726206 8.106324 6.170889 2.159905 7.940131 7.299389 6.396345 4.737958 5.485050 2.482773 4.977389 4.962439 7.765477 7.667054 4.645873 0.000000 6.638160 4.847772 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2.167627 7.438089 3.922696 5.750273 7.183553 8.530466 1.095348 8.121361 3.437751 6.612176 8.026970 2.180140 7.759855 7.082532 7.608885 8.578587 6.444434 8.895523 2.505536 8.002537 5.016148 4.978521 7.031454 9.328589 0.000000 8.164622 4.756907 5.873256 4.621294 6.656291 7.469235 6.968124 5.156312 7.296578 6.203029 3.430271 8.168004 6.591753 7.439866 2.169072 5.657230 3.924826 8.392488 6.866008 8.103328 1.095325 6.511075 3.439177 7.788893 7.699988 2.180349 7.204362 8.513168 7.458354 8.866457 6.101860 8.036908 2.507749 4.831695 5.018328 9.235198 6.619274 9.111594 0.000000 6.201699 7.064487 4.647196 4.994306 6.727701 8.145316 5.788954 6.242251 8.341441 3.432540 4.873022 8.487117 8.728392 3.925873 5.329543 2.168114 4.934815 8.999362 9.226014 3.437948 5.801246 1.095410 5.427386 9.358323 2.180566 5.845111 6.974362 8.608774 8.796765 8.440023 8.864024 5.017659 5.686692 2.496938 5.023797 9.339400 9.720716 4.347237 6.449905 0.000000 7.036734 6.128652 5.008791 4.648099 6.677968 7.245510 6.216902 5.744938 6.428691 4.916806 3.430490 6.530780 5.957192 5.431394 3.925634 4.936276 2.168373 6.192026 5.581908 5.918441 3.439043 5.457882 1.095358 5.708942 5.932592 2.180725 7.619245 8.089558 7.773545 7.169811 6.215745 5.807775 5.018039 4.963349 2.501728 6.621206 5.569004 6.594346 4.347876 5.844046 0.000000 6.605726 6.584288 6.208193 6.216444 6.252349 5.466598 6.210708 6.254165 3.943318 7.034042 6.123862 3.444458 3.444764 7.091575 7.048999 8.095733 5.487255 2.182092 2.181808 8.203381 7.368422 9.071435 5.917977 1.095936 9.128739 6.864159 7.308183 5.944598 5.951286 4.349896 4.349419 6.500090 7.711007 8.321404 4.986253 2.514660 2.514263 8.499175 8.240278 9.945526 5.797285 0.000000 6.214406 8.546709 5.359318 6.241338 7.572531 8.806071 6.259106 7.496684 8.841948 3.921869 6.299719 8.579844 9.450688 3.446764 7.151646 3.444689 5.961245 8.951790 9.788652 2.181820 7.643360 2.181429 6.536594 9.553914 1.095163 7.363356 7.896602 9.044484 9.671861 8.323058 9.855534 4.353494 7.662051 4.347516 5.585751 8.996649 10.428392 2.515740 8.463854 2.515507 6.613807 10.036356 0.000000 8.529108 6.182334 6.241400 5.357907 7.552298 8.220362 7.481913 6.242074 7.629558 6.299042 3.918233 8.133174 6.889602 7.197724 3.445649 5.900362 3.444455 7.969744 6.693897 7.683934 2.181384 6.482426 2.181276 7.269548 7.362429 1.095265 8.342763 9.217481 8.457356 8.872969 6.744192 7.739260 4.353425 5.462857 4.349827 8.611230 6.389428 8.530363 2.515317 6.516609 2.514774 7.427384 8.006871 0.000000 0.2630045 0.1876684 0.1498808 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= 287 287 289 289 290 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 18528 NPrTT= 95866 LenC2= 16434 LenP2D= 51808. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 7.92D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 291 291 291 291 292 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1107.08506736459 -1106.65254564495 0.432521719636 -1107.43419246036 -0.781646815406 -1107.58706594824 -0.152873487888 -1107.60267548911 -0.015609540871 -1107.61216228458 -0.009486795468 -1107.61269367138 -0.000531386795 -1107.61273015979 -0.000036488409 -1107.61273700827 -0.000006848480 -1107.61268675621 0.000050252056 -1107.61269690399 -0.000010147782 -1107.61269171392 0.000005190075 -1107.61269795763 -0.000006243711 -1107.61269816849 -0.000000210862 -1107.61269817323 -0.000000004744 -1107.61269817364 -0.000000000403 -1107.61269817373 -0.000000000090 -1107.61269817371 0.000000000014 -1107.61269817 18 1.103127625197e+03 -7.126260739534e+03 2.641635676404e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 402653184 MDV= 402472699 LenX= 402472699 LenY= 402384642 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. -3.34083294e-01 -4.39494579e-01 4.84164499e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010754779 0.074911135 0.018366216 0.045672365 -0.049291431 -0.038856320 -0.007907018 0.008493489 -0.010554335 0.016094564 -0.002812662 0.009306824 -0.009438786 0.000729781 -0.008698099 0.015423587 0.011316805 -0.008600202 0.008114399 -0.073215256 -0.011573775 -0.054196670 0.044023583 0.028758955 0.000712689 0.005072529 -0.009047330 0.016891999 0.003225081 0.002556049 -0.002119420 0.007137291 -0.015016567 -0.003076435 0.006073713 0.001798166 0.001955589 -0.005246459 -0.004369538 0.006594621 0.006317369 0.004534988 0.000846185 0.000796143 -0.008594786 0.005837852 -0.007101012 -0.006378341 -0.001044760 0.011188497 0.003158740 -0.002610484 0.005516458 0.009003474 0.003964928 -0.010194337 0.001114845 -0.003469690 0.007802221 0.005149841 0.002623022 -0.008804348 -0.004792158 -0.006777486 -0.005490982 -0.003657458 -0.000690770 -0.000570838 0.009054694 0.002268620 -0.004214511 0.009123815 -0.010837442 0.000871842 0.003199692 -0.000730060 -0.009988845 0.005168804 0.000394216 -0.003623619 0.007587807 -0.003350296 -0.003954185 0.000263043 -0.004546331 -0.000834167 0.001872552 -0.000815128 0.003808889 -0.001057187 0.001187443 -0.001178689 -0.003431454 -0.000121141 -0.002001313 -0.000047824 -0.001490187 0.000792363 0.000135652 0.002027295 -0.001216288 -0.000926114 -0.000329636 0.002356140 -0.000296874 -0.000685291 0.002520847 0.004053194 0.001879728 -0.004072700 0.000438414 -0.000783240 0.002709623 0.002344534 0.000364194 -0.003109022 -0.002156282 -0.002323804 -0.002562743 -0.001447990 -0.000543126 0.000139448 0.003759664 0.001314392 -0.001955976 0.004749628 -0.004847962 0.000108700 0.001658497 -0.000677744 -0.004472563 0.002344546 0.074911135 0.014334308 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1107.63012900048 -1107.63013566313 -0.000006662646 -1107.63012398358 0.000011679550 -1107.63014231398 -0.000018330407 -1107.62995207914 0.000190234840 -1107.62995961485 -0.000007535703 -1107.62995742320 0.000002191643 -1107.62995998112 -0.000002557921 -1107.62996007650 -0.000000095379 -1107.62996007948 -0.000000002980 -1107.62996008005 -0.000000000566 -1107.62996008018 -0.000000000131 -1107.62996008021 -0.000000000028 -1107.62996008 13 1.102062091245e+03 -7.064278150288e+03 2.611239190350e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 402653184 MDV= 402472699 LenX= 402472699 LenY= 402384642 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.760814 -18.759951 -14.092721 -14.092030 -10.023122 -10.022646 -9.966016 -9.965084 -9.942461 -9.919200 -9.918942 -9.918437 -9.917264 -9.917038 -9.916578 -9.916249 -9.916027 -9.915952 -9.915372 -9.914497 -9.914009 -9.905862 -9.905513 -9.904880 -9.903223 -9.902047 -1.001879 -0.966794 -0.940247 -0.826285 -0.795742 -0.779587 -0.767314 -0.752503 -0.706888 -0.688325 -0.687021 -0.675263 -0.672966 -0.672202 -0.628362 -0.582741 -0.576594 -0.574131 -0.560590 -0.545049 -0.541197 -0.521990 -0.513892 -0.504006 -0.474405 -0.464127 -0.452197 -0.449429 -0.446011 -0.422647 -0.413925 -0.409511 -0.407492 -0.401186 -0.397298 -0.391806 -0.387886 -0.382345 -0.381853 -0.375139 -0.370621 -0.369022 -0.364589 -0.353202 -0.340503 -0.336446 -0.332605 -0.327581 -0.325864 -0.317456 -0.315737 -0.314811 -0.301891 -0.295155 -0.287913 -0.263413 -0.242614 -0.236383 -0.235157 -0.225699 -0.224241 -0.220655 -0.216151 -0.193223 -0.073657 -0.058864 -0.050381 -0.047905 -0.041320 -0.037959 -0.036662 -0.017763 0.036373 0.079307 0.080512 0.088317 0.091290 0.095135 0.099024 0.105244 0.112700 0.122221 0.123124 0.123709 0.129583 0.131928 0.133704 0.135888 0.138390 0.139115 0.147216 0.150196 0.155182 0.162991 0.165290 0.169004 0.172177 0.182640 0.185581 0.190051 0.203255 0.204441 0.209618 0.216768 0.223763 0.225250 0.228182 0.238336 0.243256 0.251251 0.259219 0.264163 0.266004 0.271398 0.279491 0.286802 0.292252 0.294067 0.298215 0.302694 0.318723 0.322177 0.327635 0.329404 0.330019 0.335698 0.341691 0.345538 0.346766 0.347410 0.353807 0.356162 0.359510 0.361950 0.363331 0.367707 0.372600 0.377409 0.379522 0.383089 0.385727 0.390970 0.392900 0.395802 0.399083 0.411450 0.414867 0.420082 0.422071 0.424709 0.432865 0.437336 0.438876 0.443175 0.449446 0.456729 0.464323 0.470759 0.473432 0.481618 0.486953 0.493989 0.500965 0.503511 0.516523 0.520685 0.535845 0.546280 0.559234 0.572740 0.578852 0.593914 0.599442 0.608352 0.612915 0.617588 0.623270 0.628697 0.629123 0.636726 0.639348 0.657141 0.662008 0.664430 0.672157 0.684008 0.696578 0.705292 0.712636 0.728484 0.739638 0.749770 0.774785 0.793252 0.800201 0.826430 0.852227 0.863021 0.892375 0.897778 0.905893 0.907411 0.914460 0.921545 0.938640 0.945995 0.949696 0.955378 0.966702 0.969112 0.975655 0.979198 0.992881 1.000597 1.019851 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-0.59317 1.42359 1.21256 0.03795 -1.71717 2.14605 0.59962 0.51656 0.10171 0.21879 0.50511 -0.47810 1.21081 -1.36854 -0.48636 -0.74317 -0.12757 -0.05699 -0.05849 0.01638 -0.06816 0.01841 -0.02108 -0.08660 -0.09719 0.01516 -0.00798 -0.01997 0.04487 -0.01282 -0.00117 0.01189 -0.00350 0.00705 -0.01159 0.00948 -0.00525 0.03021 0.03575 0.00490 -0.02823 -0.02400 -0.00756 -0.00400 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13252 0.85914 0.97495 0.86371 1.20124 1.05373 1.12092 0.40359 0.23140 0.37876 1.13252 0.85914 0.97489 0.86455 1.12355 1.19496 1.05751 0.34337 0.32573 0.34139 1.15926 0.83086 0.82452 0.77290 1.00600 0.88584 1.15014 0.15847 0.07837 0.36985 1.15927 0.83085 0.82449 0.77713 1.06847 0.89803 1.07382 0.23013 0.10037 0.28081 1.17425 0.81396 0.72255 0.65534 0.87841 0.86801 0.91458 0.06580 0.06871 0.18744 1.17426 0.81416 0.72311 0.69911 0.83872 0.93799 0.89576 0.12406 0.23237 0.12831 1.17452 0.81396 0.78964 0.26257 0.84690 0.84772 0.79278 0.14143 0.07212 0.11209 1.17452 0.81395 0.78988 0.26408 0.78796 0.91493 0.78324 0.11273 0.06903 0.14417 1.17440 0.81400 0.75396 0.39778 0.79356 0.89285 0.89438 0.15675 -0.17273 -0.16283 1.17436 0.81406 0.76285 0.32665 0.79147 0.91672 0.87193 -0.12972 -0.01086 0.02450 1.17436 0.81404 0.76236 0.33527 0.84068 0.82053 0.91878 0.21354 -0.13951 -0.20814 1.17440 0.81403 0.75262 0.56096 0.78624 0.91180 0.91221 0.23341 0.22776 0.02982 1.17440 0.81403 0.75282 0.56430 0.78023 0.89450 0.93570 0.21534 0.12598 0.14148 1.17437 0.81407 0.75371 0.55040 0.93768 0.86302 0.81953 0.10836 0.17818 0.17291 1.17437 0.81406 0.75362 0.54784 0.76803 0.90470 0.94687 0.23023 0.03699 0.20291 1.17435 0.81405 0.75177 0.53637 0.90570 0.87273 0.84615 0.03319 0.19253 0.22507 1.17436 0.81404 0.75275 0.53893 0.77655 0.94692 0.89921 0.22666 0.11929 0.09038 1.17442 0.81414 0.75527 0.52168 0.77888 0.89605 0.92841 0.20722 0.05545 0.10136 1.17442 0.81414 0.75581 0.52267 0.78128 0.90943 0.91210 0.23060 0.15935 -0.03035 1.17442 0.81414 0.75583 0.53090 0.90652 0.85899 0.83876 -0.02091 0.16277 0.19291 1.17441 0.81414 0.75582 0.52952 0.75572 0.93041 0.91839 0.24046 0.09909 -0.00612 1.17441 0.81414 0.75612 0.52656 0.91651 0.85705 0.83113 0.06014 0.14065 0.12918 1.17441 0.81414 0.75620 0.52644 0.75738 0.90874 0.93851 0.24222 -0.05442 0.14237 1.17442 0.81417 0.75505 0.53677 0.78091 0.88843 0.93241 0.21130 0.02863 0.12006 1.17441 0.81417 0.75491 0.53909 0.93202 0.84255 0.83006 0.13772 0.08922 0.13514 1.17442 0.81417 0.75504 0.53951 0.76020 0.93291 0.91084 0.24073 0.10835 0.01230 0.50281 0.20145 0.51074 0.24855 0.50983 0.24416 0.51436 0.23217 0.51360 0.22695 0.51038 0.21063 0.51114 0.21441 0.51443 0.22125 0.51343 0.22320 0.51618 0.25744 0.51593 0.25645 0.51531 0.25429 0.51532 0.25428 0.51540 0.25430 0.51533 0.25410 0.51604 0.25581 0.51535 0.25289 0.51536 0.25320 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 O 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 H H H H H H H H H H H H H H H H H H -0.219963 -0.217601 -0.236207 -0.243366 -0.349057 -0.567861 0.146270 0.145497 0.457874 0.458039 0.468084 -0.403253 -0.398791 -0.372219 -0.379628 -0.351922 -0.339076 -0.232891 -0.229451 -0.214315 -0.211857 -0.205902 -0.206004 -0.242159 -0.249294 -0.248478 0.295733 0.240703 0.246003 0.253470 0.259451 0.278995 0.274449 0.264326 0.263375 0.226382 0.227620 0.230400 0.230400 0.230301 0.230566 0.228151 0.231768 0.231439 0.00000 -7.58850621e-01 -6.93289236e-01 6.43786521e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9288 -1.7622 1.6363 3.0827 -145.5708 -147.7578 -141.8768 4.2482 0.8782 -0.5719 -0.5024 -2.6893 3.1917 4.2482 0.8782 -0.5719 -81.3041 -78.4273 20.1776 0.4019 1.7522 14.2513 0.3875 15.9842 15.8912 -30.1279 -5460.2536 -3430.3493 -1725.2855 -305.6246 -183.4495 -96.1112 1.8505 -8.6304 -89.1769 -1571.2263 -1213.3780 -809.8322 0.6383 -73.8619 -24.6106 0 -1107.6299601 6.926E-9 2.689E-5 -0.3734906,-1.9994385,2.3729291,3.1583982,0.6528842,-0.4251668 C01 [X(C22H18N2O2)] -0.7588506 -0.6932892 0.6437865 @ -0.000020137 -0.000006907 0.000042370 0.000085519 -0.000062885 -0.000071867 0.000018163 -0.000031990 0.000093307 0.000026324 -0.000037299 0.000005225 0.000035931 0.000019080 0.000025989 -0.000036134 0.000004759 -0.000075976 0.000031459 0.000090374 -0.000105848 -0.000095086 0.000065898 -0.000002201 0.000014234 -0.000010056 0.000021722 -0.000058645 -0.000005723 0.000024382 -0.000011712 0.000033198 0.000003364 0.000005186 -0.000011436 0.000007246 -0.000000697 0.000000293 0.000017851 -0.000020426 -0.000027379 -0.000037648 0.000016444 -0.000040289 0.000018631 -0.000032001 0.000029663 -0.000009360 -0.000001617 -0.000026200 0.000014835 0.000001374 0.000002084 0.000003203 0.000002010 0.000008133 0.000000500 0.000005474 0.000017408 0.000017382 -0.000002431 0.000013226 -0.000011551 -0.000006291 -0.000001198 0.000007808 0.000006211 -0.000013415 -0.000019375 0.000001002 0.000004287 -0.000014287 0.000018108 -0.000027814 0.000009746 -0.000005522 -0.000000653 0.000003461 -0.000003844 -0.000007355 0.000002228 -0.000009292 0.000019605 0.000011640 -0.000005208 0.000012102 0.000024250 0.000000439 0.000005214 -0.000003386 -0.000001876 0.000012877 -0.000002934 0.000006150 -0.000007205 0.000012703 -0.000007944 0.000003896 0.000005155 0.000027506 -0.000005922 0.000006149 -0.000000448 -0.000001657 -0.000013169 -0.000000510 -0.000005590 0.000000035 0.000000600 0.000007318 -0.000002989 -0.000010319 -0.000010935 0.000002558 0.000006537 -0.000000693 -0.000002405 0.000001417 -0.000001944 0.000007186 0.000005941 -0.000000679 -0.000005472 0.000000767 -0.000001673 -0.000002232 -0.000001145 0.000000400 0.000001638 0.000014491 -0.000002916 -0.000009865 324.24759999999975 AuxInfo=1/0/N:24,25,26,18,19,20,22,21,23,12,13,14,16,15,17,6,9,10,11,5,7,8,3,4,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(18,19)(21,22)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,21.3,22.3,25.1,26.1/rA:44O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s1s3s5;s2s4s5;s6;s3;s4;s9;s9;s10;s11;s10;s11;s12;s13;s14;s15;s16;s17;s18s19;s20s22;s21s23;s5;s6;s6;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000213502 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C22H18N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.24759999999975 0 1 AuxInfo=1/0/N:24,25,26,18,19,20,22,21,23,12,13,14,16,15,17,6,9,10,11,5,7,8,3,4,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(18,19)(21,22)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,21.3,22.3,25.1,26.1/rA:44O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s1s3s5;s2s4s5;s6;s3;s4;s9;s9;s10;s11;s10;s11;s12;s13;s14;s15;s16;s17;s18s19;s20s22;s21s23;s5;s6;s6;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4361.inp" -scrdir="/scratch/" chk=000213502-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000213502 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 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 (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| 0.000241 0.000064 0.083671 0.026071 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.385323e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2243.3469211197 296 696 296 90 90 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 44 44 44 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 0 324.24759999999975 AuxInfo=1/0/N:24,25,26,18,19,20,22,21,23,12,13,14,16,15,17,6,9,10,11,5,7,8,3,4,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(18,19)(21,22)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,21.3,22.3,25.1,26.1/rA:44O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s1s3s5;s2s4s5;s6;s3;s4;s9;s9;s10;s11;s10;s11;s12;s13;s14;s15;s16;s17;s18s19;s20s22;s21s23;s5;s6;s6;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.851733 0.000000 2.373084 3.555520 0.000000 3.559092 2.370525 1.448831 0.000000 2.500010 2.501203 2.371315 2.373025 0.000000 3.188265 3.102399 3.570010 3.553221 1.562772 0.000000 1.257075 3.652160 1.414399 2.349159 1.528529 2.596540 0.000000 3.652796 1.256571 2.347207 1.414903 1.528759 2.568665 2.424722 0.000000 3.679685 3.610995 3.741572 3.732576 2.583890 1.523327 3.107673 3.112714 0.000000 2.997383 4.809032 1.437910 2.506433 3.730056 4.955789 2.531503 3.665067 5.059476 0.000000 4.804133 2.981128 2.508334 1.440146 3.722326 4.674929 3.659777 2.523636 4.503548 3.075811 0.000000 3.518544 4.874724 4.020333 4.434424 3.434469 2.555174 3.358661 4.162320 1.419779 5.098131 5.151981 0.000000 4.904679 3.428169 4.376219 3.946929 3.430142 2.558665 4.117909 3.341112 1.419598 5.681029 4.318591 2.443909 0.000000 3.002128 6.006310 2.456402 3.757653 4.542950 5.545003 3.088110 4.802805 5.504194 1.417480 4.287573 5.170030 6.285478 0.000000 6.005852 3.030529 3.748138 2.454756 4.557024 5.500122 4.803373 3.106636 5.452893 4.260347 1.416177 6.303509 5.036302 5.559925 0.000000 4.252834 5.156530 2.482827 2.944079 4.611955 5.990066 3.679187 4.200453 6.185520 1.417675 3.143741 6.389957 6.633313 2.461469 3.965997 0.000000 5.135632 4.193521 2.956898 2.483629 4.571493 5.320293 4.179223 3.640711 4.783842 3.180732 1.416624 5.099864 4.552586 4.043541 2.461968 3.391511 0.000000 4.650280 5.752910 4.839127 5.194417 4.677437 3.857071 4.483778 5.131896 2.461405 5.744776 5.583453 1.413215 2.824091 5.687329 6.734076 7.004254 5.201599 0.000000 5.770321 4.590495 5.137518 4.783543 4.673510 3.858962 5.076780 4.490327 2.460638 6.266761 4.823379 2.822922 1.413228 6.716608 5.563918 7.225735 4.664426 2.444851 0.000000 4.254161 7.239721 3.746813 4.927032 5.887339 6.945070 4.442912 6.069882 6.904861 2.440857 5.260324 6.508193 7.648520 1.411183 6.416600 2.827366 4.893314 6.916172 7.997743 0.000000 7.234963 4.261480 4.921607 3.746378 5.891767 6.713563 6.066714 4.449647 6.458904 5.240400 2.439648 7.231873 5.835969 6.431313 1.411472 4.813697 2.829519 7.434300 6.083034 7.134505 0.000000 5.210968 6.557199 3.764797 4.342170 5.943261 7.304129 4.872493 5.609632 7.453712 2.442327 4.380156 7.504754 7.931000 2.830475 5.103778 1.410387 4.364815 8.021744 8.420706 2.442691 5.723144 0.000000 6.534725 5.153323 4.350958 3.764795 5.905528 6.574481 5.588782 4.838081 5.918183 4.406337 2.439668 6.226928 5.439479 5.179025 2.830282 4.344092 1.410306 6.101801 5.293834 5.802541 2.444343 5.065408 0.000000 5.668662 5.638659 5.345397 5.350680 5.191473 4.370663 5.234300 5.272535 2.847392 6.299490 5.437296 2.450729 2.451250 6.447879 6.402248 7.402216 4.994739 1.414517 1.414241 7.659957 6.902145 8.466714 5.644771 0.000000 5.219577 7.484032 4.264188 5.170697 6.489765 7.723539 5.189224 6.415710 7.771963 2.826707 5.306104 7.564572 8.384296 2.455259 6.232271 2.453100 5.034870 7.992767 8.771593 1.413935 6.832868 1.414070 5.756085 8.589763 0.000000 7.468115 5.188478 5.170686 4.262669 6.470656 7.189596 6.401838 5.172529 6.670968 5.305584 2.822972 7.209227 6.025088 6.275707 2.453903 4.976686 2.453117 7.167271 5.972811 6.870248 1.413942 5.706764 1.414467 6.574811 6.622272 0.000000 2.824919 2.906215 3.067079 3.086199 1.107708 2.173199 2.141922 2.170510 3.508480 4.250644 4.482197 4.344779 4.374250 5.072336 5.144728 4.979858 5.471053 5.663267 5.685326 6.327112 6.535633 6.259220 6.794909 6.233472 6.847441 7.257107 0.000000 2.994770 4.110679 4.089933 4.374219 2.159899 1.104832 2.846637 3.489418 2.171643 5.355675 5.591817 2.699054 3.421228 5.735193 6.492220 6.483004 6.171448 4.090116 4.598775 7.101338 7.735268 7.716309 7.475465 4.869346 7.991869 8.176137 2.424690 0.000000 4.190646 2.853790 4.360707 4.030058 2.159748 1.105027 3.509152 2.777937 2.174391 5.781317 5.062427 3.417806 2.712392 6.511250 5.636709 6.672300 5.864188 4.599266 4.101875 7.901572 6.830877 8.035332 7.025934 4.875682 8.582446 7.455811 2.463079 1.789069 0.000000 2.924135 5.395112 4.059921 4.765425 3.491628 2.753312 3.153827 4.529923 2.178633 5.012322 5.666604 1.096756 3.437602 4.886556 6.887553 6.379768 5.652686 2.179180 3.919678 6.184746 7.907953 7.412348 6.873290 3.443902 7.338248 7.911782 4.237100 2.490005 3.739674 0.000000 5.412421 2.784950 4.666495 3.928171 3.483755 2.760052 4.475102 3.092081 2.178832 6.021987 4.249576 3.437711 1.096413 6.823562 4.676947 6.804544 4.747096 3.920499 2.178809 8.179651 5.484860 8.160640 5.556867 3.443801 8.777440 5.891246 4.290796 3.750336 2.511865 4.343446 0.000000 2.495484 6.129501 2.669602 4.063481 4.375954 5.118463 2.874931 4.899965 4.975889 2.177466 4.724230 4.421645 5.890489 1.091871 6.084246 3.447659 4.426439 4.926697 6.277872 2.182798 6.995441 3.922274 5.619731 5.851345 3.448052 6.805074 4.968654 5.174475 6.163615 4.015888 6.559353 0.000000 6.137162 2.585834 4.046960 2.666631 4.414446 5.419325 4.908926 2.923143 5.640255 4.680042 2.177262 6.648930 5.279015 6.059325 1.092502 4.335800 3.448320 7.251233 6.018256 6.951140 2.183441 5.523335 3.922706 6.973118 6.733222 3.447637 4.798873 6.399103 5.394890 7.183832 4.748180 6.580859 0.000000 4.726282 4.570898 2.721462 2.632242 4.511862 5.947847 3.925023 3.808328 6.238832 2.184180 2.707096 6.674675 6.536149 3.452482 3.196502 1.093505 3.322285 7.339737 7.212644 3.920832 4.099145 2.176731 4.185894 7.592946 3.443687 4.524344 4.811464 6.560352 6.470049 6.777942 6.531226 4.350675 3.419646 0.000000 4.538434 4.642267 2.654932 2.719277 4.445638 5.095804 3.774025 3.865496 4.442543 2.785803 2.182092 4.470718 4.436354 3.323502 3.451545 3.373791 1.093700 4.503585 4.467850 4.236335 3.923066 4.266593 2.179532 4.503900 4.643986 3.445656 5.403840 5.815282 5.810130 4.928444 4.870043 3.547027 4.349030 3.631509 0.000000 4.996387 6.758943 5.421200 5.977532 5.485088 4.730684 5.061480 6.043902 3.451221 6.133195 6.354664 2.176653 3.920073 5.821971 7.580093 7.441044 5.820045 1.096006 3.439646 6.930815 8.238753 8.322854 6.676836 2.180559 8.108861 7.849069 6.431588 4.788875 5.547152 2.505834 5.016485 4.954111 8.155677 7.908659 4.986792 0.000000 6.760018 4.927652 5.886305 5.329720 5.477665 4.733176 5.972999 5.052442 3.450022 6.979927 5.125835 3.918720 2.175836 7.520172 5.641091 7.804866 4.940100 3.439524 1.095809 8.755773 5.945089 8.992570 5.306277 2.180166 9.428844 5.800247 6.464900 5.549350 4.803829 5.015476 2.504398 7.171352 6.113701 7.694149 4.925178 4.347806 0.000000 4.726854 8.165123 4.621409 5.881643 6.639713 7.565927 5.137194 6.966702 7.453786 3.430760 6.233112 6.868969 8.267956 2.167627 7.438088 3.922696 5.750273 7.183554 8.530466 1.095348 8.121361 3.437751 6.612176 8.026970 2.180139 7.759855 7.082532 7.608884 8.578587 6.444434 8.895523 2.505536 8.002537 5.016148 4.978521 7.031455 9.328589 0.000000 8.164622 4.756906 5.873255 4.621294 6.656290 7.469235 6.968124 5.156312 7.296578 6.203029 3.430271 8.168004 6.591752 7.439866 2.169072 5.657230 3.924826 8.392488 6.866008 8.103328 1.095325 6.511075 3.439177 7.788894 7.699988 2.180349 7.204361 8.513167 7.458354 8.866456 6.101860 8.036908 2.507750 4.831695 5.018328 9.235198 6.619274 9.111594 0.000000 6.201699 7.064487 4.647196 4.994306 6.727701 8.145317 5.788954 6.242251 8.341441 3.432540 4.873021 8.487118 8.728392 3.925873 5.329542 2.168114 4.934815 8.999362 9.226014 3.437949 5.801246 1.095411 5.427386 9.358323 2.180567 5.845112 6.974362 8.608774 8.796764 8.440023 8.864024 5.017659 5.686692 2.496937 5.023797 9.339401 9.720716 4.347237 6.449904 0.000000 7.036734 6.128652 5.008791 4.648099 6.677968 7.245510 6.216902 5.744938 6.428691 4.916806 3.430491 6.530780 5.957192 5.431393 3.925634 4.936276 2.168373 6.192026 5.581908 5.918440 3.439043 5.457882 1.095359 5.708941 5.932592 2.180726 7.619245 8.089557 7.773545 7.169811 6.215744 5.807775 5.018040 4.963349 2.501727 6.621206 5.569004 6.594345 4.347877 5.844046 0.000000 6.605725 6.584287 6.208194 6.216444 6.252348 5.466597 6.210709 6.254165 3.943318 7.034042 6.123861 3.444458 3.444764 7.091574 7.048998 8.095732 5.487255 2.182091 2.181808 8.203381 7.368421 9.071435 5.917977 1.095935 9.128738 6.864159 7.308183 5.944598 5.951286 4.349896 4.349419 6.500090 7.711006 8.321405 4.986253 2.514660 2.514263 8.499175 8.240278 9.945525 5.797285 0.000000 6.214406 8.546709 5.359317 6.241339 7.572531 8.806071 6.259105 7.496683 8.841949 3.921868 6.299719 8.579845 9.450688 3.446764 7.151645 3.444688 5.961245 8.951791 9.788652 2.181821 7.643360 2.181429 6.536594 9.553914 1.095163 7.363356 7.896602 9.044483 9.671861 8.323058 9.855534 4.353494 7.662051 4.347515 5.585751 8.996650 10.428392 2.515740 8.463853 2.515507 6.613806 10.036356 0.000000 8.529108 6.182334 6.241400 5.357907 7.552298 8.220362 7.481914 6.242073 7.629558 6.299042 3.918233 8.133175 6.889602 7.197724 3.445650 5.900362 3.444455 7.969745 6.693897 7.683934 2.181384 6.482426 2.181276 7.269548 7.362429 1.095265 8.342762 9.217481 8.457357 8.872969 6.744192 7.739260 4.353426 5.462858 4.349827 8.611230 6.389428 8.530362 2.515318 6.516609 2.514774 7.427384 8.006871 0.000000 C22H18N2O2 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 0 324.24759999999975 AuxInfo=1/0/N:24,25,26,18,19,20,22,21,23,12,13,14,16,15,17,6,9,10,11,5,7,8,3,4,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(18,19)(21,22)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,21.3,22.3,25.1,26.1/rA:44O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s1s3s5;s2s4s5;s6;s3;s4;s9;s9;s10;s11;s10;s11;s12;s13;s14;s15;s16;s17;s18s19;s20s22;s21s23;s5;s6;s6;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2630045 0.1876684 0.1498808 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= 18528 NPrTT= 95866 LenC2= 16434 LenP2D= 51808. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 7.92D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 287 289 289 289 289 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1107.09892416662 -1106.07689092262 1.022033244006 -1107.13481469363 -1.057923771015 -1107.61905532660 -0.484240632963 -1107.62031290195 -0.001257575351 -1107.62943756978 -0.009124667838 -1107.62991920003 -0.000481630244 -1107.63003519029 -0.000115990259 -1107.63005294445 -0.000017754157 -1107.63005655004 -0.000003605590 -1107.62997361846 0.000082931574 -1107.62998228576 -0.000008667294 -1107.62998063288 0.000001652872 -1107.62998255255 -0.000001919665 -1107.62998263202 -0.000000079468 -1107.62998263580 -0.000000003780 -1107.62998263628 -0.000000000484 -1107.62998263629 -0.000000000014 -1107.62998263634 -0.000000000049 -1107.62998264 19 1.102061840918e+03 -7.064277721010e+03 2.611238976336e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285526 IEndB= 285526 NGot= 402653184 MDV= 402472211 LenX= 402472211 LenY= 402384154 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652444 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.85D-14 1.00D-09 XBig12= 5.51D+02 1.00D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.85D-14 1.00D-09 XBig12= 2.24D+02 4.82D+00. 132 vectors produced by pass 2 Test12= 1.85D-14 1.00D-09 XBig12= 6.53D-01 5.30D-02. 132 vectors produced by pass 3 Test12= 1.85D-14 1.00D-09 XBig12= 4.36D-04 1.37D-03. 104 vectors produced by pass 4 Test12= 1.85D-14 1.00D-09 XBig12= 9.42D-08 2.44D-05. 12 vectors produced by pass 5 Test12= 1.85D-14 1.00D-09 XBig12= 1.10D-11 2.19D-07. 3 vectors produced by pass 6 Test12= 1.85D-14 1.00D-09 XBig12= 4.11D-15 5.46D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 647 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.226 1.298 266.695 20.705 -10.987 224.017 388.314 13.118 552.950 59.521 -54.422 481.310 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10394.400S 2017-11-17T01:56:57.000+01:00 -18.76081 -18.75996 -14.09274 -14.09205 -10.02312 -10.02265 -9.96602 -9.96509 -9.94246 -9.91919 -9.91896 -9.91844 -9.91728 -9.91704 -9.91657 -9.91624 -9.91602 -9.91597 -9.91539 -9.91449 -9.91402 -9.90585 -9.90551 -9.90487 -9.90321 -9.90204 -1.00189 -0.96680 -0.94025 -0.82629 -0.79575 -0.77958 -0.76732 -0.75250 -0.70689 -0.68833 -0.68702 -0.67526 -0.67297 -0.67220 -0.62836 -0.58274 -0.57660 -0.57413 -0.56059 -0.54504 -0.54120 -0.52199 -0.51390 -0.50401 -0.47441 -0.46413 -0.45220 -0.44943 -0.44602 -0.42265 -0.41392 -0.40951 -0.40749 -0.40119 -0.39730 -0.39181 -0.38789 -0.38235 -0.38185 -0.37514 -0.37062 -0.36902 -0.36459 -0.35320 -0.34050 -0.33645 -0.33261 -0.32759 -0.32587 -0.31746 -0.31574 -0.31481 -0.30189 -0.29515 -0.28791 -0.26342 -0.24262 -0.23639 -0.23516 -0.22570 -0.22423 -0.22065 -0.21615 -0.19323 -0.07366 -0.05887 -0.05039 -0.04791 -0.04132 -0.03795 -0.03666 -0.01777 0.03637 0.07930 0.08052 0.08832 0.09129 0.09513 0.09902 0.10524 0.11271 0.12222 0.12314 0.12370 0.12958 0.13193 0.13370 0.13588 0.13838 0.13911 0.14722 0.15020 0.15518 0.16299 0.16528 0.16899 0.17217 0.18264 0.18555 0.19003 0.20321 0.20445 0.20961 0.21675 0.22376 0.22524 0.22817 0.23833 0.24325 0.25124 0.25921 0.26415 0.26600 0.27139 0.27950 0.28680 0.29227 0.29406 0.29823 0.30268 0.31874 0.32216 0.32760 0.32939 0.33002 0.33569 0.34171 0.34553 0.34678 0.34740 0.35380 0.35615 0.35952 0.36196 0.36334 0.36772 0.37260 0.37740 0.37948 0.38307 0.38572 0.39094 0.39289 0.39579 0.39907 0.41145 0.41489 0.42007 0.42207 0.42470 0.43287 0.43733 0.43888 0.44318 0.44944 0.45673 0.46431 0.47075 0.47343 0.48162 0.48695 0.49399 0.50097 0.50351 0.51653 0.52070 0.53585 0.54629 0.55920 0.57274 0.57886 0.59390 0.59945 0.60836 0.61292 0.61760 0.62327 0.62868 0.62912 0.63672 0.63936 0.65708 0.66201 0.66443 0.67214 0.68400 0.69657 0.70529 0.71261 0.72849 0.73959 0.74976 0.77478 0.79327 0.80020 0.82639 0.85222 0.86301 0.89238 0.89777 0.90589 0.90741 0.91446 0.92155 0.93864 0.94600 0.94969 0.95537 0.96670 0.96912 0.97565 0.97918 0.99287 1.00059 1.01985 1.03391 1.04152 1.05248 1.06538 1.09866 1.10792 1.11403 1.12338 1.14239 1.15490 1.16962 1.18178 1.20089 1.20672 1.25690 1.25952 1.27682 1.30285 1.32094 1.34459 1.39486 1.42189 1.46264 1.48038 1.51483 1.53493 1.54990 1.70355 1.75727 22.27290 22.31222 22.32126 22.43754 22.48822 22.53040 22.54139 22.55023 22.55364 22.55850 22.55999 22.62132 22.62468 22.63013 22.66147 22.66358 22.66557 22.68054 22.68332 22.76271 22.76478 22.78138 31.50602 31.52178 41.55007 41.57820 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 O 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 H H H H H H H H H H H H H H H H H H -0.219950 -0.217625 -0.236270 -0.243189 -0.348949 -0.567722 0.146219 0.145465 0.457826 0.458030 0.467717 -0.403127 -0.398806 -0.372418 -0.379551 -0.351727 -0.338881 -0.232925 -0.229449 -0.214244 -0.211897 -0.205962 -0.205950 -0.242153 -0.249266 -0.248456 0.295694 0.240702 0.245922 0.253448 0.259458 0.279018 0.274375 0.264250 0.263363 0.226382 0.227606 0.230383 0.230405 0.230334 0.230555 0.228159 0.231771 0.231433 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 O 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 -0.219950 -0.217625 -0.236270 -0.243189 -0.053255 -0.081098 0.146219 0.145465 0.457826 0.458030 0.467717 -0.149679 -0.139348 -0.093400 -0.105176 -0.087477 -0.075519 -0.006543 -0.001842 0.016140 0.018508 0.024372 0.024605 -0.013994 -0.017495 -0.017024 0.00000 8.32881233e-01 5.26219509e-01 7.07315500e-01 2.35226088e+02 1.29753017e+00 2.66694921e+02 2.07048281e+01 -1.09866222e+01 2.24017379e+02 -6.9422 -0.0006 0.0007 0.0007 3.8040 6.2387 18.9990 22.3127 37.7903 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.9444 22.2073 37.7838 51.0688 57.0764 59.6870 72.7426 79.0697 95.4742 118.0168 170.1402 181.9242 211.4426 245.5182 263.7262 288.1972 323.5271 340.2422 357.9753 376.6497 398.7462 403.8117 406.2755 407.3602 460.6395 486.9105 502.7718 504.8671 554.3182 572.8225 587.3708 611.8913 613.6849 617.0736 635.8478 655.5551 684.2795 692.7942 699.9298 706.5793 745.5060 756.4848 760.5675 762.4523 818.6597 836.1091 839.2382 856.3215 858.4992 889.3050 898.0839 911.1967 916.4366 931.3775 969.6785 971.5894 980.3919 987.0794 988.1842 989.8916 991.8333 992.2839 993.3106 996.8995 1015.0512 1026.2412 1027.5705 1038.8731 1073.4754 1082.3567 1088.9066 1112.3475 1140.5775 1171.7946 1172.1360 1173.9900 1174.4107 1179.8927 1189.0809 1190.2420 1191.5125 1209.6194 1228.9981 1252.7163 1292.0293 1296.3886 1322.2842 1334.0889 1335.0254 1338.6949 1381.7124 1383.3886 1385.9991 1441.8980 1442.9913 1448.2168 1462.7700 1479.6342 1482.5662 1484.9363 1591.5724 1592.0462 1594.5240 1604.1023 1608.2889 1614.2951 1633.9016 1663.9348 3005.2481 3016.3999 3073.4533 3120.7486 3126.4225 3132.7621 3132.9342 3137.2891 3144.0926 3144.1439 3147.2400 3160.2829 3160.7329 3162.9026 3172.4301 3172.5832 3186.7374 3192.1221 5.3397 6.0481 4.3228 3.8489 4.9379 3.8669 5.7836 6.2105 8.3770 5.0274 5.2615 5.5220 5.2759 5.9353 4.9556 7.9981 6.7114 2.0425 6.0006 7.1820 6.2028 2.8277 2.9491 3.0729 5.9963 3.9618 3.4243 3.8583 5.2366 6.2080 5.4006 6.3783 6.2338 6.3170 7.2407 6.0002 3.5116 2.1892 2.1890 1.9063 2.1151 3.1931 1.8254 1.7266 3.5862 1.2586 1.2603 7.1230 1.2498 2.8027 3.3341 1.4287 1.4871 1.6055 1.3969 1.3825 1.3912 5.7548 5.4214 5.4166 1.7863 1.3143 1.7191 1.3455 3.5654 2.1747 2.2549 2.1060 2.2044 1.6524 1.5724 2.5941 2.2612 1.6590 1.0848 1.0512 1.0514 1.3258 1.1379 1.1376 1.1553 2.5083 3.4079 1.6211 4.8529 3.1069 1.3340 1.2704 1.4666 1.6525 7.5105 8.7103 10.4370 2.1704 2.3202 2.3668 1.1198 2.3114 2.3093 2.2694 5.9904 6.4281 6.6278 6.1668 6.0134 6.0212 11.8457 11.9421 1.0708 1.0708 1.1038 1.0848 1.0878 1.0853 1.0853 1.0925 1.0900 1.0899 1.0966 1.0948 1.0948 1.1016 1.0979 1.0982 1.0968 1.0960 0.0011 0.0018 0.0036 0.0059 0.0095 0.0081 0.0180 0.0229 0.0450 0.0413 0.0897 0.1077 0.1390 0.2108 0.2031 0.3914 0.4139 0.1393 0.4531 0.6003 0.5811 0.2717 0.2868 0.3004 0.7496 0.5534 0.5100 0.5794 0.9480 1.2002 1.0978 1.4070 1.3832 1.4172 1.7248 1.5193 0.9688 0.6191 0.6318 0.5607 0.6926 1.0766 0.6221 0.5914 1.4161 0.5184 0.5230 3.0774 0.5427 1.3060 1.5844 0.6989 0.7358 0.8206 0.7739 0.7689 0.7878 3.3036 3.1192 3.1272 1.0353 0.7624 0.9994 0.7878 2.1644 1.3494 1.4028 1.3392 1.4967 1.1406 1.0985 1.8911 1.7332 1.3422 0.8782 0.8537 0.8544 1.0875 0.9480 0.9496 0.9664 2.1623 3.0328 1.4988 4.7731 3.0764 1.3742 1.3322 1.5400 1.7448 8.4480 9.8213 11.8128 2.6586 2.8464 2.9246 1.4117 2.9815 2.9905 2.9483 8.9404 9.5995 9.9285 9.3492 9.1643 9.2449 18.6322 19.4806 5.6980 5.7405 6.1433 6.2248 6.2644 6.2754 6.2763 6.3353 6.3487 6.3483 6.3994 6.4424 6.4440 6.4930 6.5102 6.5128 6.5622 6.5801 0.2101 0.7704 0.3310 0.4655 0.5813 0.4112 0.4007 0.3029 5.7950 0.2354 0.5357 2.4962 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