Gaussian 09 GINC-KIMIK2068 CBGUSER 000178353 EM64L-G09RevD.01 2-Oct-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 408.2319191999997 0 1 AuxInfo=1/0/N:23,24,28,21,27,19,20,25,26,17,16,15,14,13,12,22,18,11,10,9,30,29,4,5,6,1,2,3,8,7/E:(1,2)(6,7)(8,9)(23,24,25)(26,27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,29.2/rA:47FFFFFFON2C3C3C3C3C3CC3C3C3C3C3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s7;s9;s10;s7;s9s11;s10s11;s12;s17;s13;s13;s12;;s14;s14;s19s22;s20s22;s18;s21s27;s1s2s3s18;s4s5s6s22;s14;s15;s16;s17;s19;s20;s21;s23;s23;s23;s24;s24;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9448.inp" -scrdir="/scratch/" chk=000178353.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 000178353 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 19 19 19 19 19 19 16 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 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 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 1 1 1 1 1 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R49 1 2 3 4 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 22 22 23 23 23 24 24 24 25 26 27 27 28 29 29 29 30 30 30 11 14 9 10 12 15 13 16 15 16 17 21 19 20 23 24 31 32 33 18 34 27 29 25 35 26 36 28 37 25 26 30 38 39 40 41 42 43 44 45 28 46 47 1.3435 1.3455 1.344 1.3435 1.3447 1.3453 1.3576 1.4816 1.3609 1.3707 1.4851 1.4075 1.4859 1.3979 1.4025 1.4127 1.4028 1.4039 1.4036 1.4039 1.5195 1.5182 1.1111 1.0837 1.0872 1.4021 1.0947 1.4011 1.504 1.3968 1.0908 1.3958 1.0929 1.3967 1.091 1.4008 1.4032 1.5041 1.0957 1.0984 1.0998 1.0963 1.0975 1.0996 1.0915 1.0924 1.3983 1.0916 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A79 A80 A81 A82 A83 11 9 8 8 12 8 8 13 7 7 15 9 9 17 10 10 19 7 7 7 23 23 24 9 9 11 10 10 11 12 12 18 17 17 27 13 13 25 13 13 26 12 12 28 25 25 26 14 14 14 38 38 39 14 14 14 41 41 42 19 19 22 20 20 22 18 18 28 21 21 27 1 1 1 2 2 3 4 4 4 5 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 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 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 14 10 12 15 15 13 16 16 15 16 16 17 21 21 19 20 20 23 24 31 24 31 31 11 32 32 11 33 33 18 34 34 27 29 29 25 35 35 26 36 36 28 37 37 26 30 30 38 39 40 39 40 40 41 42 43 42 43 43 22 44 44 22 45 45 28 46 46 27 47 47 2 3 18 3 18 18 5 6 22 6 22 22 120.0732 118.3417 116.2567 123.0185 120.7242 116.1337 122.6328 121.2331 125.9397 113.6021 120.4521 119.9537 120.0804 119.9641 119.8945 120.2234 119.882 101.4501 108.2639 108.0179 113.8964 111.9882 112.4198 117.5983 120.4476 121.9505 117.9469 122.2845 119.7628 119.6514 119.4172 120.9292 120.4077 118.4493 121.1426 120.1531 120.1558 119.6885 120.0237 119.7924 120.1791 119.938 120.0427 120.0155 120.2561 121.1781 118.5654 111.5035 111.3807 111.3957 108.1726 107.7312 106.4297 111.637 112.1723 111.3305 107.6708 107.2815 106.4594 119.783 119.126 121.091 119.8964 119.512 120.5912 119.6062 121.1013 119.2921 120.422 119.8935 119.6841 103.3624 103.5137 116.35 103.7802 114.023 114.2848 103.448 103.3806 116.4598 103.7235 114.1968 114.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 11 11 11 10 10 9 9 8 8 15 15 8 8 12 12 8 8 16 16 8 8 13 13 7 7 16 16 7 7 15 15 9 9 21 21 9 9 17 17 10 10 20 20 10 10 19 19 7 7 7 24 24 24 31 31 31 7 7 7 23 23 23 31 31 31 12 12 34 34 17 17 29 29 17 17 17 27 27 27 13 13 35 35 13 13 36 36 12 12 37 37 26 26 30 30 25 25 30 30 25 25 25 26 26 26 18 18 46 46 7 7 7 7 7 8 8 8 8 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 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 27 27 27 27 11 11 14 14 14 9 9 10 10 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 18 18 18 18 27 27 27 27 29 29 29 29 29 29 25 25 25 25 26 26 26 26 28 28 28 28 25 25 25 25 26 26 26 26 30 30 30 30 30 30 28 28 28 28 15 16 23 24 31 12 15 13 16 17 21 17 21 11 32 11 32 19 20 19 20 11 33 11 33 9 32 9 32 10 33 10 33 18 34 18 34 28 37 28 37 25 35 25 35 26 36 26 36 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 27 29 27 29 28 46 28 46 1 2 3 1 2 3 22 44 22 44 22 45 22 45 27 47 27 47 19 44 19 44 20 45 20 45 4 5 6 4 5 6 21 47 21 47 -4.9956 175.9041 161.8256 -78.0367 43.947 -179.2779 1.0041 179.1161 -1.0945 -46.1379 133.3857 133.5871 -46.8893 -0.2483 179.0744 -179.9541 -0.6313 -136.971 42.9446 43.2364 -136.8479 0.4261 -178.6946 -179.795 1.0842 -179.4904 1.1978 -0.4468 -179.7586 179.5167 -1.3396 0.3617 179.5054 -179.2305 1.298 1.2453 -178.2262 179.7251 -0.9902 -0.7513 178.5333 -179.4319 1.1607 0.6522 -178.7553 179.3056 -1.4978 -0.7787 178.4179 176.8556 -62.1981 56.4625 60.785 -178.2687 -59.6081 -68.1748 52.7715 171.4321 -173.4768 65.5731 -53.6099 -61.4609 177.5891 58.406 67.2802 -53.6699 -172.8529 -0.9272 179.3153 178.5361 -1.2214 0.1096 -179.6567 179.8605 0.0942 -177.8987 -57.6913 61.4658 2.3456 122.5531 -118.2898 0.0085 -179.9076 179.4188 -0.4973 0.2449 -179.9799 -178.9486 0.8266 -0.0719 179.7086 -179.3567 0.4238 -0.5454 179.369 179.6757 -0.4099 0.4189 -179.3539 -179.7965 0.4307 -1.0662 119.4937 -121.442 179.1512 -60.2888 58.7755 0.3926 -179.3883 -179.8368 0.3823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 253 282 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 47 47 47 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= 23005 NPrTT= 119997 LenC2= 17118 LenP2D= 51872. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 6.76D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 253 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00169 0.00254 0.00351 0.00409 0.00527 0.01047 0.01539 0.01590 0.01696 0.01771 0.01803 0.01904 0.01924 0.01974 0.02000 0.02023 0.02044 0.02050 0.02061 0.02074 0.02082 0.02094 0.02101 0.02110 0.02116 0.02122 0.02125 0.02164 0.02246 0.02386 0.02522 0.03250 0.03733 0.04201 0.05235 0.05565 0.05710 0.05757 0.05823 0.07994 0.10059 0.10399 0.10649 0.10848 0.14286 0.15122 0.15722 0.15828 0.15837 0.15939 0.15990 0.16000 0.16003 0.16011 0.16025 0.16038 0.16057 0.16088 0.16114 0.16322 0.17914 0.20363 0.21597 0.21969 0.22322 0.22679 0.23011 0.23398 0.23509 0.23603 0.23691 0.24451 0.24541 0.24734 0.24911 0.24978 0.25083 0.25128 0.25210 0.25312 0.26182 0.28454 0.29535 0.30064 0.30900 0.31400 0.31856 0.32586 0.33134 0.33709 0.33793 0.33931 0.33947 0.34082 0.34130 0.34301 0.34448 0.34502 0.34551 0.34589 0.34632 0.34750 0.34813 0.35005 0.35092 0.35151 0.36083 0.36568 0.37778 0.39512 0.41408 0.41640 0.41770 0.41974 0.43040 0.43566 0.44349 0.45162 0.45301 0.45473 0.45588 0.45800 0.46096 0.46574 0.47107 0.48032 0.49185 0.51623 0.52420 0.53944 0.55750 0.56173 0.56334 0.60879 RFO step: Lambda=-8.77151435D-09. 1 2 0.00055120 0.00000034 0.00000030 0.00000001 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 R49 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 A79 A80 A81 A82 A83 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 2.67902 2.67209 2.69637 2.68235 2.67263 2.69783 2.62456 2.83350 2.58067 2.59645 2.82565 2.68450 2.82357 2.66991 2.67642 2.67704 2.67914 2.68368 2.68622 2.68517 2.89276 2.90598 2.09657 2.06189 2.06340 2.66308 2.06588 2.67506 2.83938 2.65798 2.06753 2.65808 2.06522 2.66670 2.06947 2.67413 2.67301 2.83444 2.08765 2.08424 2.08589 2.08865 2.08533 2.08617 2.06801 2.06757 2.66447 2.06759 2.06858 2.09689 2.07632 2.02584 2.13859 2.11865 2.02744 2.12537 2.13031 2.19415 2.01145 2.07752 2.07840 2.13513 2.06963 2.13064 2.08424 2.06830 1.82785 1.91735 1.88565 1.97610 1.91536 1.93661 2.06630 2.09646 2.12012 2.08182 2.13791 2.06338 2.10011 2.06492 2.11813 2.11065 2.08736 2.08457 2.10973 2.10513 2.06818 2.11138 2.06096 2.11084 2.10878 2.09978 2.07435 2.09600 2.08478 2.10169 1.92178 1.93399 1.92534 1.89604 1.89396 1.89183 1.92010 1.95836 1.91919 1.88680 1.89005 1.88766 2.09108 2.09796 2.09414 2.08986 2.09875 2.09453 2.07539 2.10016 2.10762 2.10172 2.09250 2.08894 1.86230 1.84085 1.96696 1.84458 1.97303 1.96577 1.86201 1.83742 1.96701 1.84473 1.97347 1.96849 -0.04447 3.10935 2.79032 -1.36537 0.74947 -3.14086 0.01684 3.14042 0.01009 -0.32463 2.80853 2.80105 -0.34898 -0.02792 3.08751 3.13062 -0.03713 2.92427 -0.21693 -0.22862 2.91336 -0.02498 3.10263 3.12854 -0.02703 -3.11684 0.05128 0.01210 -3.10296 -3.13991 0.01507 0.01304 -3.11517 -3.13558 -0.00081 0.01413 -3.13428 3.13674 -0.03051 -0.01325 3.10268 3.13856 -0.02137 -0.00342 3.11984 -3.13896 0.00259 0.00301 -3.13862 -3.13126 -1.03318 1.06197 1.06336 -3.12174 -1.02660 -1.11095 0.98714 3.08228 -3.13990 1.04204 -1.05968 -1.10337 3.07857 0.97685 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0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00003 -0.00001 0.00002 0.00002 0.00005 -0.00004 -0.00006 -0.00007 -0.00009 0.00146 0.00146 0.00151 0.00149 0.00149 0.00154 -0.00001 -0.00002 0.00004 0.00002 0.00003 -0.00003 -0.00001 -0.00006 0.00000 0.00002 0.00001 0.00003 0.00004 0.00006 -0.00004 -0.00003 -0.00005 0.00000 0.00003 0.00009 0.00017 0.00023 0.00014 0.00009 0.00015 0.00005 0.00004 0.00002 0.00007 0.00004 2.67913 2.67198 2.69636 2.68218 2.67271 2.69789 2.62457 2.83349 2.58065 2.59646 2.82564 2.68451 2.82357 2.66990 2.67640 2.67704 2.67915 2.68368 2.68624 2.68516 2.89277 2.90597 2.09658 2.06189 2.06340 2.66307 2.06589 2.67506 2.83939 2.65797 2.06753 2.65809 2.06522 2.66671 2.06947 2.67415 2.67298 2.83445 2.08765 2.08424 2.08590 2.08865 2.08534 2.08617 2.06801 2.06757 2.66446 2.06760 2.06858 2.09685 2.07631 2.02584 2.13860 2.11863 2.02742 2.12537 2.13034 2.19414 2.01146 2.07753 2.07837 2.13514 2.06964 2.13066 2.08423 2.06830 1.82783 1.91738 1.88565 1.97611 1.91535 1.93660 2.06629 2.09646 2.12013 2.08182 2.13792 2.06337 2.10011 2.06493 2.11813 2.11065 2.08742 2.08451 2.10973 2.10513 2.06818 2.11138 2.06097 2.11083 2.10877 2.09978 2.07435 2.09600 2.08474 2.10173 1.92179 1.93399 1.92533 1.89605 1.89396 1.89183 1.92009 1.95836 1.91919 1.88679 1.89006 1.88767 2.09107 2.09793 2.09417 2.08987 2.09875 2.09452 2.07540 2.10015 2.10762 2.10172 2.09250 2.08894 1.86230 1.84084 1.96692 1.84462 1.97306 1.96576 1.86206 1.83744 1.96705 1.84469 1.97343 1.96846 -0.04518 3.10871 2.79069 -1.36498 0.74986 -3.14090 0.01682 3.14042 0.01011 -0.32472 2.80847 2.80096 -0.34905 -0.02791 3.08756 3.13065 -0.03707 2.92400 -0.21721 -0.22891 2.91306 -0.02498 3.10262 3.12857 -0.02702 -3.11676 0.05133 0.01211 -3.10298 -3.13999 0.01500 0.01302 -3.11518 -3.13550 -0.00075 0.01418 -3.13425 3.13666 -0.03060 -0.01330 3.10262 3.13854 -0.02144 -0.00344 3.11977 -3.13895 0.00264 0.00301 -3.13859 -3.13124 -1.03315 1.06199 1.06335 -3.12174 -1.02661 -1.11094 0.98715 3.08229 -3.13992 1.04203 -1.05970 -1.10340 3.07856 0.97683 1.05932 -1.04191 3.13954 -0.00661 -3.11062 -3.14114 0.03803 -0.00221 3.13341 3.10187 -0.04570 -2.62902 -0.51549 1.57399 0.54958 2.66311 -1.53059 -0.00085 -3.13730 -3.12444 0.02230 0.00170 3.13214 -3.13989 -0.00945 0.00470 3.13796 -3.11159 0.02167 0.00564 -3.14108 3.10662 -0.04010 -0.00606 -3.13653 -3.10664 0.04607 0.64261 2.75620 -1.43516 -2.53972 -0.42614 1.66569 0.00316 -3.13012 -3.13243 0.01748 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000005 0.004013 0.000551 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.069518e-08 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 R49 1 2 3 4 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 22 22 23 23 23 24 24 24 25 26 27 27 28 29 29 29 30 30 30 11 14 9 10 12 15 13 16 15 16 17 21 19 20 23 24 31 32 33 18 34 27 29 25 35 26 36 28 37 25 26 30 38 39 40 41 42 43 44 45 28 46 47 1.4177 1.414 1.4269 1.4194 1.4143 1.4276 1.3889 1.4994 1.3656 1.374 1.4953 1.4206 1.4942 1.4129 1.4163 1.4166 1.4177 1.4201 1.4215 1.4209 1.5308 1.5378 1.1095 1.0911 1.0919 1.4092 1.0932 1.4156 1.5025 1.4065 1.0941 1.4066 1.0929 1.4112 1.0951 1.4151 1.4145 1.4999 1.1047 1.1029 1.1038 1.1053 1.1035 1.104 1.0943 1.0941 1.41 1.0941 1.0946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A79 A80 A81 A82 A83 11 9 8 8 12 8 8 13 7 7 15 9 9 17 10 10 19 7 7 7 23 23 24 9 9 11 10 10 11 12 12 18 17 17 27 13 13 25 13 13 26 12 12 28 25 25 26 14 14 14 38 38 39 14 14 14 41 41 42 19 19 22 20 20 22 18 18 28 21 21 27 1 1 1 2 2 3 4 4 4 5 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 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 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 14 10 12 15 15 13 16 16 15 16 16 17 21 21 19 20 20 23 24 31 24 31 31 11 32 32 11 33 33 18 34 34 27 29 29 25 35 35 26 36 36 28 37 37 26 30 30 38 39 40 39 40 40 41 42 43 42 43 43 22 44 44 22 45 45 28 46 46 27 47 47 2 3 18 3 18 18 5 6 22 6 22 22 120.143 118.9644 116.072 122.532 121.3895 116.164 121.7748 122.0579 125.7157 115.2473 119.0334 119.0835 122.3337 118.5811 122.0768 119.4182 118.505 104.7281 109.8558 108.0399 113.2224 109.7418 110.9597 118.3902 120.1184 121.4739 119.2795 122.493 118.2228 120.3275 118.3114 121.36 120.9314 119.5971 119.4369 120.8786 120.6151 118.4982 120.9733 118.0845 120.9422 120.8242 120.3084 118.8514 120.092 119.4489 120.4179 110.11 110.8095 110.3136 108.6354 108.5157 108.3941 110.0136 112.2058 109.9613 108.1055 108.2921 108.155 119.8098 120.204 119.9855 119.7401 120.2493 120.0075 118.9113 120.3301 120.7577 120.4196 119.8913 119.6874 106.7019 105.473 112.6985 105.6869 113.0463 112.63 106.6855 105.2761 112.7011 105.6951 113.0716 112.7862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 11 11 11 10 10 9 9 8 8 15 15 8 8 12 12 8 8 16 16 8 8 13 13 7 7 16 16 7 7 15 15 9 9 21 21 9 9 17 17 10 10 20 20 10 10 19 19 7 7 7 24 24 24 31 31 31 7 7 7 23 23 23 31 31 31 12 12 34 34 17 17 29 29 17 17 17 27 27 27 13 13 35 35 13 13 36 36 12 12 37 37 26 26 30 30 25 25 30 30 25 25 25 26 26 26 18 18 46 7 7 7 7 7 8 8 8 8 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 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 27 27 27 11 11 14 14 14 9 9 10 10 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 18 18 18 18 27 27 27 27 29 29 29 29 29 29 25 25 25 25 26 26 26 26 28 28 28 28 25 25 25 25 26 26 26 26 30 30 30 30 30 30 28 28 28 15 16 23 24 31 12 15 13 16 17 21 17 21 11 32 11 32 19 20 19 20 11 33 11 33 9 32 9 32 10 33 10 33 18 34 18 34 28 37 28 37 25 35 25 35 26 36 26 36 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 27 29 27 29 28 46 28 46 1 2 3 1 2 3 22 44 22 44 22 45 22 45 27 47 27 47 19 44 19 44 20 45 20 45 4 5 6 4 5 6 21 47 21 -2.548 178.1525 159.8733 -78.2297 42.9416 -179.9579 0.9651 179.9329 0.5782 -18.5998 160.9167 160.4886 -19.9949 -1.5998 176.9015 179.3714 -2.1273 167.5481 -12.4294 -13.0991 166.9234 -1.4313 177.7677 179.252 -1.549 -178.5818 2.9382 0.6935 -177.7865 -179.9034 0.8634 0.7472 -178.4861 -179.6554 -0.0462 0.8098 -179.5811 179.7219 -1.7482 -0.7592 177.7707 179.8262 -1.2243 -0.1961 178.7534 -179.8493 0.1485 0.1724 -179.8298 -179.408 -59.1966 60.8463 60.926 -178.8626 -58.8197 -63.6525 56.5589 176.6018 -179.903 59.7044 -60.715 -63.2186 176.3888 55.9695 60.6963 -59.6963 179.8844 -0.3781 -178.227 -179.9751 2.176 -0.1244 179.5344 177.7279 -2.6133 -150.7158 -29.6189 90.0965 31.4029 152.4998 -87.7849 -0.0482 -179.7525 -179.0195 1.2762 0.0955 179.4597 -179.9022 -0.538 0.2693 179.7907 -178.2817 1.2397 0.3209 -179.9741 177.9988 -2.2962 -0.3442 -179.71 -177.9994 2.6348 36.8091 157.9053 -82.2363 -145.5207 -24.4245 95.4338 0.1784 -179.3439 -179.4789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 408.2319191999997 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8.589369 7.632251 9.764584 10.879380 3.105360 3.860344 4.723749 7.640423 6.410845 8.276733 5.839504 3.141553 3.796987 2.582639 1.790599 1.787630 0.000000 11.347441 9.258600 10.197518 2.571051 4.054690 3.254955 7.063735 5.864692 7.062595 4.722619 6.473142 8.286768 3.450871 8.556578 7.366933 5.070799 8.353060 9.661325 2.173631 3.916120 9.571396 2.178985 9.114625 9.077447 1.094345 3.442652 10.784867 10.732553 10.030132 2.723485 9.014897 8.431495 4.535403 7.501991 2.479249 5.008794 9.775063 10.212190 8.942373 8.826661 10.179698 8.854646 8.825169 0.000000 8.293647 6.223708 6.718415 4.000091 2.488997 3.474833 8.305359 4.848412 6.176230 4.690537 7.123305 6.720171 3.451280 9.621903 7.227399 5.948973 6.153461 7.091157 3.917626 2.173970 8.060388 2.178496 10.635813 10.120866 3.442674 1.094113 8.378089 8.795745 6.974450 2.743473 9.625465 8.251259 6.215712 5.177230 5.011398 2.519718 8.665948 11.628858 10.452347 10.765731 11.130294 9.536060 10.291381 4.345935 0.000000 2.520540 4.032310 3.346324 12.834073 11.654622 12.109262 8.774866 6.146189 5.441689 7.509946 7.694451 3.946832 8.407278 8.751315 6.317320 8.217033 3.447534 2.182938 9.794094 8.070116 3.443412 10.455471 10.168295 8.671327 10.730587 9.178326 1.094123 2.182435 2.731397 11.672903 8.023629 6.096958 9.308097 4.359192 10.252251 7.064009 4.336237 10.427530 10.385740 10.921058 8.885431 7.770503 9.544634 11.783624 9.169216 0.000000 4.877358 5.801739 5.310945 13.095469 12.282755 12.691120 7.293696 5.844114 4.726530 7.053907 6.482129 3.450870 8.265495 6.954511 5.083787 7.354934 3.916325 3.427464 9.569242 8.308299 2.174684 10.737443 8.246545 6.973181 10.719639 9.606907 2.171426 1.094644 4.688742 12.111836 6.084703 4.522881 8.408709 5.009405 9.798666 7.436634 2.485224 8.347479 8.458009 9.114014 7.009054 6.252332 7.977135 11.705683 9.844683 2.511738 0.000000 0.1272200 0.0818379 0.0515761 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= 309 312 312 312 312 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 23005 NPrTT= 119997 LenC2= 17054 LenP2D= 51622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 5.19D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 309 309 309 310 310 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1575.28639726314 -1575.40431952352 -0.117922260385 -1575.72462617771 -0.320306654187 -1575.73654226419 -0.011916086479 -1575.75141148787 -0.014869223679 -1575.75423033556 -0.002818847692 -1575.75444797139 -0.000217635835 -1575.75447581060 -0.000027839203 -1575.75490758863 -0.000431778033 -1575.75492211186 -0.000014523227 -1575.75491421348 0.000007898379 -1575.75492464603 -0.000010432558 -1575.75492488276 -0.000000236729 -1575.75492488663 -0.000000003867 -1575.75492488721 -0.000000000584 -1575.75492488721 0.000000000007 -1575.75492488716 0.000000000051 -1575.75492489 17 1.570408102150e+03 -9.200634933432e+03 3.303773547614e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357320 IEndB= 357320 NGot= 402653184 MDV= 402424395 LenX= 402424395 LenY= 402312398 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. 2.03250188e+00 -3.29250323e+00 7.84477967e-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 45 46 47 9 9 9 9 9 9 8 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 0.062588971 0.025984561 0.024637156 -0.001781443 -0.031788900 -0.067426674 -0.062940846 0.035553382 0.018543129 -0.039198698 -0.044368253 0.041189798 0.017452007 0.067630946 0.026819855 -0.009960631 -0.001563851 -0.074050096 -0.003238855 -0.012392267 0.000092767 -0.000008547 0.006365238 -0.003912217 -0.002694811 0.005709853 -0.000636717 -0.001064623 0.007416100 -0.000474598 -0.010883980 0.004182709 0.000212519 -0.008227802 -0.006154527 -0.001829949 0.010901161 -0.007481234 0.001544414 -0.007004628 -0.004201364 0.002031427 0.001990045 0.000648761 0.002819536 0.002054377 0.002830245 0.002738079 -0.005914851 0.003734238 -0.004990940 0.001174091 0.005362212 -0.002768670 -0.001622294 -0.005819103 0.001246203 0.005584949 0.006743525 -0.003539721 0.002694536 -0.006288773 0.002541625 -0.009358834 0.001429391 0.001552912 0.002533564 -0.008833122 0.004157927 0.005753630 0.002038947 -0.008545700 -0.008678666 -0.004324180 0.005376831 0.000621941 0.008530835 -0.005933943 0.009271679 0.007167747 0.001407170 0.007080485 -0.002064546 0.007264474 0.000994161 -0.027870398 0.021980522 0.030587399 -0.019332975 0.004965347 0.000918916 -0.003921344 -0.001251775 0.005626654 -0.000736682 -0.000481132 -0.002066248 -0.002371667 -0.001003578 -0.000102195 -0.000593124 0.000333198 0.000633526 -0.001968782 0.001703431 0.000971432 -0.000779040 0.000397409 -0.000839715 -0.002345939 0.001734923 0.005361127 -0.003320332 0.000226587 0.000005634 0.001549326 0.003850591 -0.000688969 0.001819015 -0.004263365 0.004963565 -0.003098186 0.001342724 0.002007743 0.004237152 0.000018463 -0.003969491 -0.002672368 0.000499160 -0.003172095 0.001298560 0.000249350 -0.001314652 0.001485518 -0.000995794 0.000769686 0.002712757 -0.001638384 0.002191596 -0.000140060 0.002265724 0.074050096 0.016308482 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1575.79943999893 -1575.79947024442 -0.000030245487 -1575.79947018759 0.000000056834 -1575.79947043032 -0.000000242736 -1575.79947045644 -0.000000026115 -1575.79947047436 -0.000000017920 -1575.79947047450 -0.000000000138 -1575.79947047452 -0.000000000025 -1575.79947047 8 1.568494029313e+03 -9.147208760154e+03 3.278373046296e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357320 IEndB= 357320 NGot= 402653184 MDV= 402424395 LenX= 402424395 LenY= 402312398 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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22.711414 22.716823 22.744215 22.769062 22.776366 31.555697 41.551147 52.910676 52.912022 52.930378 52.933801 53.058664 53.062894 37.166681 37.166791 37.166698 37.166849 37.167178 37.167204 29.115702 22.044891 15.964777 15.964875 15.955813 15.960861 15.953889 15.954298 15.952990 15.953407 15.953332 15.953732 15.954498 15.954159 15.955282 15.954132 15.952120 15.952776 15.954201 15.953935 15.951975 15.953653 15.956118 15.955948 3.298128 3.299072 3.871542 3.871348 3.882194 3.883300 2.517860 1.806234 1.534977 1.551188 1.641806 1.678105 1.779765 1.678414 1.732003 1.625889 1.740503 1.685559 1.796630 2.256492 1.654852 1.926252 1.603044 2.033546 1.778019 1.828048 1.658083 1.405508 1.859438 2.539881 2.482849 2.623796 2.523737 1.544069 1.541619 1.357459 1.458857 1.422518 1.300538 1.524190 1.572313 1.383432 1.570900 1.188669 1.305459 1.264189 1.574976 2.958496 2.890392 2.884903 3.010286 1.797800 1.255237 1.864564 1.330974 2.055241 2.200435 2.180611 3.200753 3.265811 1.891842 2.253860 2.817844 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1.799427 1.814522 2.038537 1.891712 2.101483 2.153720 1.947505 1.930353 1.937305 2.457408 2.225898 1.975631 3.035724 2.468155 2.284035 2.562185 3.174265 3.084611 2.964490 2.382901 2.435151 2.266874 2.264597 2.464084 2.290422 2.379551 2.347150 2.253711 2.550451 2.678554 2.824222 2.638438 3.220500 3.073389 3.045163 2.818619 2.751893 2.686583 2.601300 2.774100 2.927011 3.175683 2.987080 2.898933 2.921172 2.858589 3.000408 3.001810 2.977535 3.057217 3.177956 2.934730 3.067416 3.061095 3.041515 2.838656 2.880737 3.098786 2.952746 3.048392 3.022046 2.791484 2.911400 2.818445 3.175963 3.058973 3.107886 3.153976 3.245635 3.185734 2.626579 3.244563 3.344593 3.140556 2.691985 3.040650 2.877575 3.027854 3.126111 3.098600 2.894406 2.784888 2.854601 2.768404 2.819239 3.045754 2.836577 2.813713 2.860372 2.919639 2.963813 3.168131 3.868871 5.663224 6.316366 6.068699 6.352996 6.354405 6.452837 6.447700 57.408139 57.400472 57.398633 57.399997 57.403993 57.413072 57.411567 57.414366 57.405575 57.407694 57.378208 57.399291 57.400914 57.395156 57.404363 57.400706 57.397448 57.393441 57.398632 57.389553 57.381510 57.382419 80.069848 105.841326 135.441631 135.440861 135.438483 135.438373 135.432603 135.432483 1.568494029313D+03 PT32271.800S Mon Oct 2 17:58:16 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 F F F F F F O 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 -0.140628 -0.141684 -0.137543 -0.142571 -0.139682 -0.141237 -0.254436 -0.058138 0.022199 0.039135 0.436893 0.386183 0.385904 0.027193 -0.495193 -0.480275 -0.479780 0.256474 -0.387616 -0.377656 -0.405236 0.262777 -0.707840 -0.708569 -0.397906 -0.326452 -0.391163 -0.209545 0.228618 0.238286 0.201446 0.269322 0.281957 0.279692 0.256444 0.264578 0.254982 0.211843 0.237356 0.234233 0.226096 0.249430 0.239636 0.263876 0.260786 0.267623 0.240188 0.00000 -24.29410 -18.81580 -14.00999 -10.15262 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AuxInfo=1/0/N:23,24,28,21,27,19,20,25,26,17,16,15,14,13,12,22,18,11,10,9,30,29,4,5,6,1,2,3,8,7/E:(1,2)(6,7)(8,9)(23,24,25)(26,27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,29.2/rA:47FFFFFFON2C3C3C3C3C3CC3C3C3C3C3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s7;s9;s10;s7;s9s11;s10s11;s12;s17;s13;s13;s12;;s14;s14;s19s22;s20s22;s18;s21s27;s1s2s3s18;s4s5s6s22;s14;s15;s16;s17;s19;s20;s21;s23;s23;s23;s24;s24;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000178353 EM64L-G09RevD.01 2-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C22H17F6NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 408.2319191999997 0 1 AuxInfo=1/0/N:23,24,28,21,27,19,20,25,26,17,16,15,14,13,12,22,18,11,10,9,30,29,4,5,6,1,2,3,8,7/E:(1,2)(6,7)(8,9)(23,24,25)(26,27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,29.2/rA:47FFFFFFON2C3C3C3C3C3CC3C3C3C3C3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s7;s9;s10;s7;s9s11;s10s11;s12;s17;s13;s13;s12;;s14;s14;s19s22;s20s22;s18;s21s27;s1s2s3s18;s4s5s6s22;s14;s15;s16;s17;s19;s20;s21;s23;s23;s23;s24;s24;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11483.inp" -scrdir="/scratch/" chk=000178353-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 000178353 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 19 19 19 19 19 19 16 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 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 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 1 1 1 1 1 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000142 0.000040 0.109432 0.025268 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.898336e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2724.5422366381 334 788 334 109 109 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 408.2319191999997 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10.235729 9.794138 10.567344 12.527814 12.936271 12.491873 3.446575 6.502842 5.494596 6.484996 4.178929 6.121618 7.867784 2.179394 4.187493 5.470461 7.374726 8.220389 8.309434 8.968320 5.848516 10.595621 2.844204 1.105264 9.695973 10.268478 8.020807 6.892618 9.601577 12.050355 2.539342 3.508426 5.833567 7.817457 7.713953 8.889336 5.074316 2.660375 3.848243 3.207417 0.000000 8.824869 8.170219 9.110913 11.142732 11.410855 10.929187 2.766024 4.941010 4.008703 4.997594 2.976600 4.714845 6.368974 2.205712 2.848120 4.176288 5.858832 6.808264 6.912321 7.403913 4.748512 9.095211 3.526624 1.103510 8.287757 8.703678 6.833822 5.887730 8.113516 10.550136 2.565050 2.396401 4.716884 6.188696 6.437432 7.305914 4.222114 3.850794 4.366180 3.811679 1.788131 0.000000 10.533009 9.713069 10.726609 11.277351 11.888726 11.234820 2.740338 6.047285 5.356253 5.716294 3.596170 6.308674 6.929280 2.177745 4.094669 4.587508 7.444797 8.493510 7.128372 8.158615 6.436822 9.483582 2.786288 1.103954 8.461087 9.348799 8.589369 7.632251 9.764584 10.879381 3.105361 3.860345 4.723750 7.640423 6.410846 8.276733 5.839504 3.141553 3.796988 2.582639 1.790599 1.787630 0.000000 11.347441 9.258600 10.197518 2.571051 4.054690 3.254955 7.063735 5.864692 7.062595 4.722619 6.473142 8.286768 3.450870 8.556578 7.366933 5.070799 8.353060 9.661324 2.173631 3.916119 9.571395 2.178985 9.114625 9.077447 1.094345 3.442651 10.784867 10.732553 10.030132 2.723485 9.014897 8.431495 4.535403 7.501991 2.479249 5.008794 9.775063 10.212191 8.942374 8.826661 10.179698 8.854646 8.825170 0.000000 8.293648 6.223708 6.718416 4.000091 2.488996 3.474832 8.305360 4.848412 6.176230 4.690537 7.123305 6.720172 3.451279 9.621902 7.227400 5.948973 6.153461 7.091157 3.917626 2.173970 8.060388 2.178495 10.635813 10.120866 3.442674 1.094113 8.378089 8.795745 6.974450 2.743473 9.625465 8.251259 6.215711 5.177230 5.011398 2.519718 8.665949 11.628859 10.452348 10.765731 11.130293 9.536060 10.291382 4.345935 0.000000 2.520540 4.032310 3.346323 12.834073 11.654622 12.109262 8.774865 6.146189 5.441689 7.509946 7.694450 3.946832 8.407278 8.751315 6.317320 8.217033 3.447534 2.182938 9.794093 8.070116 3.443412 10.455471 10.168296 8.671327 10.730587 9.178326 1.094123 2.182435 2.731398 11.672903 8.023629 6.096958 9.308097 4.359192 10.252251 7.064009 4.336238 10.427531 10.385740 10.921058 8.885430 7.770503 9.544634 11.783624 9.169216 0.000000 4.877358 5.801739 5.310945 13.095469 12.282754 12.691120 7.293696 5.844115 4.726531 7.053908 6.482129 3.450870 8.265496 6.954512 5.083787 7.354935 3.916325 3.427465 9.569242 8.308299 2.174684 10.737443 8.246546 6.973182 10.719638 9.606907 2.171426 1.094644 4.688743 12.111836 6.084703 4.522882 8.408709 5.009405 9.798666 7.436633 2.485225 8.347479 8.458009 9.114014 7.009055 6.252332 7.977136 11.705683 9.844683 2.511738 0.000000 C22H17F6NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 408.2319191999997 AuxInfo=1/0/N:23,24,28,21,27,19,20,25,26,17,16,15,14,13,12,22,18,11,10,9,30,29,4,5,6,1,2,3,8,7/E:(1,2)(6,7)(8,9)(23,24,25)(26,27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,29.2/rA:47FFFFFFON2C3C3C3C3C3CC3C3C3C3C3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s7;s9;s10;s7;s9s11;s10s11;s12;s17;s13;s13;s12;;s14;s14;s19s22;s20s22;s18;s21s27;s1s2s3s18;s4s5s6s22;s14;s15;s16;s17;s19;s20;s21;s23;s23;s23;s24;s24;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1272200 0.0818379 0.0515761 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= 23005 NPrTT= 119997 LenC2= 17054 LenP2D= 51622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 5.19D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 309 309 309 310 310 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1575.32411469307 -1575.39276144910 -0.068646756032 -1575.76000389227 -0.367242443172 -1575.78243857902 -0.022434686752 -1575.79513621702 -0.012697637996 -1575.79913078453 -0.003994567513 -1575.79941371521 -0.000282930681 -1575.79945590623 -0.000042191023 -1575.79943671847 0.000019187768 -1575.79944948270 -0.000012764236 -1575.79944292242 0.000006560284 -1575.79945229343 -0.000009371010 -1575.79945252251 -0.000000229084 -1575.79945252843 -0.000000005916 -1575.79945252884 -0.000000000414 -1575.79945252883 0.000000000007 -1575.79945252885 -0.000000000016 -1575.79945253 17 1.568493947353e+03 -9.147208501558e+03 3.278372865038e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 357868 IEndB= 357868 NGot= 402653184 MDV= 402423847 LenX= 402423847 LenY= 402311850 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652376 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= 610000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.45D-14 1.00D-09 XBig12= 7.83D+02 1.27D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.45D-14 1.00D-09 XBig12= 2.30D+02 2.14D+00. 141 vectors produced by pass 2 Test12= 2.45D-14 1.00D-09 XBig12= 6.67D-01 5.48D-02. 141 vectors produced by pass 3 Test12= 2.45D-14 1.00D-09 XBig12= 4.17D-04 3.21D-03. 117 vectors produced by pass 4 Test12= 2.45D-14 1.00D-09 XBig12= 1.25D-07 2.73D-05. 24 vectors produced by pass 5 Test12= 2.45D-14 1.00D-09 XBig12= 1.53D-11 3.14D-07. 3 vectors produced by pass 6 Test12= 2.45D-14 1.00D-09 XBig12= 5.40D-15 6.43D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 708 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 278.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 373.020 9.807 327.540 -14.920 6.816 133.504 646.813 7.841 616.575 -43.510 17.622 223.370 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8822S Mon Oct 2 18:35:19 2017 -24.30448 -24.30437 -24.30240 -24.30028 -24.29743 -24.29410 -18.81582 -14.01000 -10.15262 -10.14929 -10.00066 -9.98816 -9.97240 -9.96947 -9.95335 -9.94871 -9.94554 -9.94178 -9.93991 -9.93822 -9.93610 -9.93515 -9.93481 -9.93390 -9.93245 -9.93081 -9.92955 -9.92253 -9.91315 -9.90950 -1.18661 -1.18306 -1.11322 -1.10999 -1.10523 -1.10160 -0.99287 -0.88817 -0.81684 -0.80948 -0.76359 -0.75818 -0.73605 -0.72423 -0.71898 -0.70113 -0.69332 -0.64919 -0.64904 -0.64162 -0.61277 -0.60238 -0.58176 -0.57336 -0.56930 -0.55567 -0.53731 -0.51893 -0.51365 -0.51330 -0.51297 -0.50977 -0.50932 -0.49400 -0.47618 -0.46906 -0.45589 -0.44868 -0.43138 -0.42829 -0.42407 -0.41802 -0.41535 -0.41048 -0.40598 -0.39632 -0.38885 -0.38852 -0.38696 -0.38524 -0.38394 -0.38154 -0.37104 -0.36856 -0.36548 -0.36418 -0.36349 -0.35884 -0.35675 -0.35372 -0.35111 -0.34944 -0.34293 -0.34017 -0.33886 -0.33739 -0.33606 -0.33036 -0.32810 -0.32268 -0.31738 -0.30038 -0.29270 -0.25983 -0.25200 -0.25003 -0.23239 -0.22781 -0.22540 -0.10387 -0.09534 -0.07865 -0.05951 -0.04277 -0.03213 0.02837 0.03236 0.03342 0.03491 0.04329 0.04600 0.05276 0.05867 0.06717 0.07935 0.08187 0.08712 0.09427 0.10040 0.10312 0.10867 0.11723 0.11993 0.12687 0.12852 0.13351 0.14227 0.14606 0.14789 0.15519 0.16118 0.16246 0.16727 0.16832 0.17266 0.17652 0.18430 0.18627 0.19333 0.19624 0.20395 0.20835 0.22064 0.22345 0.22838 0.23342 0.23845 0.24237 0.24726 0.24885 0.25515 0.25588 0.26521 0.27142 0.27281 0.27890 0.28143 0.28204 0.29081 0.29391 0.29719 0.30109 0.30371 0.30845 0.31024 0.31817 0.32078 0.32370 0.32970 0.33569 0.33982 0.34437 0.34609 0.35114 0.35478 0.35815 0.36455 0.36927 0.37301 0.37468 0.38048 0.38725 0.38971 0.39240 0.39850 0.39945 0.40680 0.40894 0.41666 0.41824 0.41941 0.42149 0.42468 0.43229 0.44463 0.45063 0.45915 0.47297 0.47771 0.48511 0.49069 0.49864 0.51971 0.53534 0.54039 0.55432 0.56844 0.57429 0.59382 0.59936 0.60221 0.60844 0.62336 0.63375 0.64378 0.65072 0.66150 0.66422 0.69173 0.70003 0.72419 0.72956 0.74885 0.75525 0.76111 0.77056 0.77592 0.78295 0.79282 0.79873 0.81040 0.82140 0.82629 0.84244 0.86295 0.86684 0.87349 0.90407 0.91149 0.91892 0.92309 0.92972 0.93588 0.94439 0.95027 0.95231 0.96102 0.96456 0.97375 0.98784 0.99813 1.00056 1.01433 1.02412 1.02899 1.04363 1.04635 1.05920 1.07243 1.07836 1.08371 1.09029 1.09174 1.09766 1.10771 1.11980 1.12757 1.13796 1.14401 1.14992 1.16388 1.18000 1.18516 1.19825 1.21820 1.24043 1.24655 1.25477 1.26147 1.27763 1.32796 1.34310 1.37539 1.43834 1.45289 1.47224 1.48790 1.79160 1.79393 1.81078 1.84521 1.84905 2.17263 2.18280 22.20667 22.32171 22.38930 22.42358 22.43982 22.46339 22.51723 22.52333 22.54019 22.55628 22.59846 22.60046 22.60858 22.61671 22.66046 22.68110 22.69653 22.71141 22.71682 22.74422 22.76907 22.77637 31.55569 41.55113 52.91067 52.91203 52.93038 52.93380 53.05867 53.06289 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 F F F F F F O 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 -0.166660 -0.162483 -0.164743 -0.167938 -0.164225 -0.166033 -0.272067 -0.098669 0.046701 0.062791 0.413513 0.370419 0.370032 0.023742 -0.459409 -0.447089 -0.476447 0.288263 -0.356328 -0.362553 -0.376222 0.292797 -0.686899 -0.688068 -0.355975 -0.356184 -0.349173 -0.226883 0.240178 0.248339 0.198462 0.243072 0.253786 0.302072 0.230623 0.284981 0.229715 0.209523 0.237551 0.228927 0.219530 0.244868 0.234756 0.260401 0.264957 0.266691 0.237361 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 F F F F F F O N C C C C C C C C C C C C C C C C C C C C C C -0.166660 -0.162483 -0.164743 -0.167938 -0.164225 -0.166033 -0.272067 -0.098669 0.046701 0.062791 0.413513 0.370419 0.370032 0.222204 -0.216338 -0.193303 -0.174375 0.288263 -0.125706 -0.077572 -0.146508 0.292797 -0.010899 0.011086 -0.095574 -0.091227 -0.082481 0.010478 0.240178 0.248339 0.00000 2.90838136e+00 3.19999884e+00 -2.57997083e-01 3.73019558e+02 9.80739743e+00 3.27539523e+02 -1.49197789e+01 6.81553161e+00 1.33503711e+02 -3.6501 -2.9300 -0.0004 -0.0002 0.0004 3.0531 4.9824 15.2872 17.0414 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.0910 15.1791 17.0243 25.8617 31.4929 35.8430 56.0037 61.1457 71.3723 91.1713 110.2707 126.3462 133.7693 158.8090 178.0544 188.0889 205.1296 214.5686 226.3276 232.6561 247.3182 262.7240 277.3863 301.0295 320.9275 338.7470 353.6843 357.4843 369.9645 393.4647 403.4503 406.7692 427.3862 438.4248 447.4518 456.4304 471.5206 511.7897 522.1971 545.8288 557.0458 579.4762 606.7572 608.4970 617.0210 625.3820 633.1941 649.7394 667.0996 701.3118 706.7923 734.4016 737.5195 754.5768 779.7474 812.6682 843.8496 852.8266 852.9612 865.9291 884.6937 889.0190 926.7516 927.6866 940.3603 946.1829 956.9951 959.0675 969.7184 979.8689 987.2791 988.5462 991.7004 993.1404 1002.3183 1018.2203 1021.7469 1030.3981 1041.9031 1061.6883 1100.9189 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