Gaussian 09 GINC-KIMIK2077 CBGUSER 000050499 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 309.6617999999998 0 1 AuxInfo=1/0/N:16,17,8,9,23,21,22,19,20,15,14,5,18,6,11,10,7,12,13,1,4,3,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:43ClOONCC3C3CCC3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s4;s2s7;s3s6;s1s7;s2s12;s10;s11s14;s8;s9;s13;s18;s18;s19;s20;s21s22;s5;s5;s8;s8;s9;s9;s14;s15;s16;s16;s16;s17;s17;s17;s3;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6596.inp" -scrdir="/scratch/" chk=000050499.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000050499 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 35 16 16 14 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 1 1 34.9688527 15.9949146 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 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 1.0078250 1.0078250 3 0 0 2 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 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 (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 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 11 12 13 14 14 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 12 10 13 11 38 5 8 9 6 24 25 7 11 10 12 16 26 27 17 28 29 14 15 13 18 15 30 31 32 33 34 35 36 37 19 20 21 39 22 40 23 41 23 42 43 1.6995 1.3627 1.3585 1.3652 0.9725 1.4616 1.4627 1.4628 1.4973 1.0959 1.0859 1.4059 1.4016 1.3911 1.4199 1.5165 1.0978 1.0948 1.5166 1.0972 1.0944 1.3937 1.3971 1.3756 1.4372 1.3981 1.0835 1.0878 1.0956 1.0944 1.0962 1.0957 1.0944 1.0962 1.3977 1.3975 1.3949 1.085 1.3949 1.0875 1.3948 1.0862 1.395 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 10 11 5 5 8 4 4 4 6 6 24 5 5 7 6 6 10 4 4 4 16 16 26 4 4 4 17 17 28 2 2 7 3 3 6 1 1 7 2 2 12 10 10 15 11 11 14 8 8 8 32 32 33 9 9 9 35 35 36 13 13 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 13 38 8 9 9 6 24 25 24 25 25 7 11 11 10 12 12 16 26 27 26 27 27 17 28 29 28 29 29 7 14 14 6 15 15 7 13 13 12 18 18 15 30 30 14 31 31 32 33 34 33 34 34 35 36 37 36 37 37 19 20 20 21 39 39 22 40 40 23 41 41 23 42 42 22 43 43 106.8767 109.1582 110.4892 110.4792 110.4295 112.1738 111.6366 108.2793 104.455 113.353 106.8225 122.6441 118.7004 118.6555 118.5425 135.6877 105.7698 110.143 111.7614 111.8252 109.3801 106.4805 107.0583 110.1432 112.3073 111.2183 110.0837 105.1508 107.6709 110.2313 125.6618 124.1069 120.3369 118.5994 121.0637 126.6118 127.019 106.3692 110.7531 114.8697 134.3772 116.3909 121.9291 121.68 121.2404 120.2866 118.473 112.051 112.7567 109.3108 109.2749 107.0152 106.1033 112.0116 112.6383 109.4533 109.0907 107.1185 106.2215 120.2337 120.163 119.6034 120.2002 122.307 117.4436 120.2026 121.4506 118.345 119.9949 120.0385 119.9642 119.9933 120.0251 119.9816 120.0056 120.0028 119.9915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 10 10 38 38 8 8 8 9 9 9 5 5 5 9 9 9 5 5 5 8 8 8 4 4 24 24 25 25 5 5 11 11 5 5 7 7 6 6 12 12 6 6 10 10 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 2 2 7 7 3 3 6 6 1 1 7 7 2 2 12 12 10 10 30 30 13 13 20 20 13 13 19 19 18 18 39 39 18 18 40 40 19 19 41 41 20 20 42 42 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 10 10 13 13 11 11 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 7 7 7 7 11 11 11 11 10 10 10 10 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 14 15 15 15 15 13 13 13 13 18 18 18 18 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 7 14 12 18 6 15 6 24 25 6 24 25 16 26 27 16 26 27 17 28 29 17 28 29 7 11 7 11 7 11 10 12 10 12 3 15 3 15 2 14 2 14 1 13 1 13 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 15 30 15 30 14 31 14 31 2 18 2 18 19 20 19 20 11 31 11 31 21 39 21 39 22 40 22 40 23 41 23 41 23 42 23 42 22 43 22 43 21 43 21 43 0.0133 -179.9617 -0.0158 -179.9491 179.7819 -0.2579 -59.998 -176.8477 65.835 177.5005 60.6508 -56.6665 -179.9969 -58.1942 61.8131 -57.4663 64.3364 -175.6563 -59.9996 63.0827 -176.17 177.4639 -59.4537 61.2935 134.9985 -44.9874 -103.9209 76.0931 11.9813 -168.0047 -179.9693 0.0244 0.0167 -179.9896 -0.0415 179.9993 179.9719 0.0128 179.9895 -0.035 -0.006 179.9695 -0.0273 -179.9979 179.967 -0.0036 -47.3821 76.4066 -165.8377 -170.5874 -46.7987 70.957 74.0494 -162.1619 -44.4062 -47.0761 76.3474 -165.7288 -171.4501 -48.0266 69.8972 72.8382 -163.7382 -45.8145 179.9934 -0.0075 0.0217 -179.9791 -179.9863 0.029 -0.0265 179.9889 -179.9584 -0.0431 0.0121 179.9274 149.9266 -30.0404 -29.9861 150.0468 0.0094 179.9944 -179.9897 -0.0048 -179.9516 -2.5681 0.0156 177.3992 179.9592 -0.5369 -0.008 179.4958 -0.0148 179.4132 -177.523 1.9049 -0.0004 179.9162 -179.5195 0.3972 0.0063 179.8928 -179.4221 0.4645 0.0013 -179.8853 -179.9154 0.1981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 258 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 43 43 43 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= 16653 NPrTT= 83978 LenC2= 14116 LenP2D= 43824. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 3.02D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00125 0.00187 0.00755 0.00806 0.00987 0.01124 0.01566 0.01941 0.01973 0.02045 0.02098 0.02114 0.02125 0.02129 0.02136 0.02139 0.02141 0.02147 0.02154 0.02156 0.02157 0.02157 0.02158 0.02181 0.02198 0.02284 0.02414 0.02495 0.03289 0.04288 0.04484 0.05564 0.05607 0.05628 0.05677 0.05753 0.05778 0.06319 0.06718 0.09548 0.09725 0.10074 0.12905 0.13098 0.14064 0.15713 0.15919 0.15974 0.15999 0.16000 0.16000 0.16004 0.16011 0.16026 0.16032 0.16053 0.16115 0.16193 0.16942 0.18747 0.20312 0.21826 0.22006 0.22106 0.22688 0.22896 0.23360 0.23812 0.24259 0.24604 0.24697 0.25018 0.25292 0.25657 0.26703 0.29541 0.30859 0.31157 0.32837 0.33892 0.33988 0.34106 0.34164 0.34171 0.34184 0.34270 0.34310 0.34322 0.34429 0.34580 0.34967 0.35101 0.35105 0.35148 0.35262 0.35276 0.35329 0.35593 0.35739 0.37530 0.37776 0.38019 0.39111 0.40190 0.41793 0.42178 0.42621 0.44039 0.44920 0.45494 0.46010 0.46190 0.46423 0.46480 0.46735 0.48088 0.49919 0.50976 0.52154 0.52762 0.54248 0.61198 RFO step: Lambda=-8.61340081D-08. 1 2 3 0.00177104 0.00000152 0.00000000 0.00000084 0.00000023 0.00000023 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 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 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 3.40653 2.66211 2.69441 2.66067 1.86848 2.82464 2.80972 2.81075 2.87470 2.08466 2.10260 2.69586 2.68512 2.69984 2.75268 2.91192 2.11722 2.08742 2.91231 2.11870 2.08791 2.63878 2.68998 2.63601 2.76705 2.66345 2.06484 2.07352 2.08619 2.08852 2.09043 2.08531 2.08628 2.09124 2.69278 2.69700 2.66442 2.06365 2.66052 2.06609 2.67207 2.07037 2.67396 2.07036 2.07014 1.86693 1.93201 1.97057 1.94839 1.98007 1.95732 1.86796 1.94876 1.88161 1.92833 1.87570 2.18557 2.07517 2.02242 2.08808 2.38281 1.81230 1.97076 1.95010 1.87631 1.91754 1.88843 1.85551 1.97228 1.94231 1.88057 1.91595 1.89322 1.85474 1.93728 2.17705 2.16884 2.03112 2.10115 2.15064 2.18847 2.17346 1.92090 1.88733 2.00638 2.38947 2.02893 2.12317 2.13104 2.10659 2.08990 2.08668 1.91931 1.96035 1.92319 1.88482 1.89831 1.87618 1.91762 1.95294 1.92720 1.87390 1.90387 1.88687 2.14123 2.07371 2.06824 2.10130 2.09758 2.08431 2.10670 2.07800 2.09848 2.10646 2.08241 2.09431 2.10138 2.08664 2.09517 2.08229 2.10010 2.10080 0.00849 -3.12847 -0.00369 3.13460 3.08807 -0.07805 -1.27601 2.94713 0.89902 2.75181 0.69177 -1.35634 2.76663 -1.34447 0.68502 -1.27758 0.89451 2.92400 -1.35138 0.81367 2.84049 2.68146 -1.43668 0.59014 1.79485 -1.33900 -2.43641 0.71292 -0.39145 2.75788 -3.09382 0.04880 0.04025 -3.10033 -0.07438 3.09251 3.07424 -0.04206 3.13277 -0.01343 -0.00955 3.12744 0.03385 -3.13537 -3.10683 0.00714 -0.99092 1.10860 -3.08335 3.10249 -1.08117 1.01006 1.08367 -3.10000 -1.00877 -1.03778 1.04202 -3.13856 3.06597 -1.13741 0.96519 1.04626 3.12606 -1.05452 3.12168 -0.00938 -0.01468 3.13744 -3.10015 0.03522 0.01517 -3.13264 3.11197 -0.02523 -0.00228 -3.13948 3.08845 -0.04912 -0.05775 3.08787 0.01390 -3.12148 -3.13827 0.00953 -3.13980 -0.00109 -0.00222 3.13649 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0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00002 -0.00005 0.00006 -0.00004 -0.00052 -0.00066 0.00008 0.00015 0.00013 -0.00002 0.00005 0.00003 -0.00100 -0.00098 -0.00099 -0.00089 -0.00087 -0.00087 -0.00043 -0.00043 -0.00044 -0.00060 -0.00060 -0.00060 -0.00024 -0.00026 -0.00029 -0.00031 -0.00032 -0.00034 -0.00008 -0.00001 -0.00006 0.00001 -0.00005 0.00009 -0.00007 0.00007 0.00002 0.00006 -0.00003 0.00001 0.00017 0.00000 0.00024 0.00006 -0.00055 -0.00063 -0.00062 -0.00058 -0.00066 -0.00065 -0.00054 -0.00062 -0.00061 0.00049 0.00049 0.00046 0.00050 0.00049 0.00047 0.00050 0.00049 0.00047 -0.00001 0.00005 -0.00006 0.00001 0.00008 0.00005 -0.00007 -0.00010 -0.00025 -0.00011 -0.00008 0.00006 -0.00176 -0.00174 -0.00190 -0.00188 0.00006 0.00008 -0.00001 0.00002 0.00000 -0.00008 -0.00002 -0.00010 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00003 0.00007 0.00004 0.00003 0.00001 0.00002 0.00000 0.00004 0.00002 0.00007 0.00005 -0.00005 -0.00004 -0.00003 -0.00002 0.00032 0.00008 0.00019 0.00001 -0.00004 -0.00018 -0.00004 0.00004 -0.00001 0.00002 0.00002 0.00003 -0.00006 -0.00001 -0.00031 -0.00004 -0.00014 -0.00002 0.00007 -0.00012 -0.00002 0.00001 0.00004 -0.00008 -0.00007 -0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00004 -0.00004 0.00001 0.00002 -0.00006 -0.00008 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00011 -0.00001 0.00043 -0.00016 0.00003 0.00018 -0.00014 0.00009 -0.00024 0.00006 0.00002 0.00002 -0.00004 0.00002 -0.00003 -0.00002 0.00005 -0.00024 0.00008 0.00007 0.00003 -0.00001 0.00008 -0.00015 -0.00007 0.00012 0.00002 -0.00001 0.00011 0.00000 -0.00003 0.00003 0.00008 -0.00008 0.00000 0.00012 -0.00022 0.00010 -0.00003 0.00000 0.00002 -0.00002 -0.00007 0.00009 0.00000 0.00003 -0.00003 0.00012 -0.00003 0.00010 -0.00009 -0.00002 -0.00008 -0.00005 -0.00003 0.00014 0.00006 0.00001 -0.00014 -0.00023 0.00011 0.00012 -0.00003 0.00001 0.00002 -0.00008 0.00005 0.00002 -0.00007 0.00006 0.00000 -0.00001 0.00005 -0.00003 0.00006 -0.00001 -0.00005 -0.00004 -0.00021 0.00007 -0.00014 -0.00124 -0.00150 0.00136 0.00165 0.00166 0.00109 0.00138 0.00139 -0.00140 -0.00148 -0.00130 -0.00122 -0.00130 -0.00111 -0.00121 -0.00136 -0.00119 -0.00169 -0.00184 -0.00167 0.00017 -0.00010 -0.00006 -0.00032 -0.00014 -0.00041 -0.00037 -0.00052 -0.00012 -0.00026 0.00017 0.00043 -0.00007 0.00019 -0.00011 0.00006 0.00000 0.00016 0.00037 0.00018 0.00024 0.00004 -0.00131 -0.00137 -0.00142 -0.00127 -0.00132 -0.00138 -0.00138 -0.00143 -0.00149 0.00042 0.00045 0.00035 0.00061 0.00064 0.00054 0.00047 0.00050 0.00039 0.00013 0.00025 -0.00006 0.00007 0.00007 0.00000 -0.00020 -0.00027 -0.00026 0.00002 -0.00007 0.00021 -0.00193 -0.00188 -0.00222 -0.00217 0.00013 0.00019 0.00000 0.00006 0.00002 -0.00004 -0.00002 -0.00008 -0.00003 -0.00006 0.00001 -0.00001 0.00000 -0.00004 0.00006 0.00002 0.00002 0.00000 0.00004 0.00003 0.00003 0.00000 0.00007 0.00004 -0.00004 -0.00001 -0.00002 0.00001 3.40685 2.66219 2.69460 2.66068 1.86844 2.82445 2.80968 2.81079 2.87468 2.08469 2.10262 2.69588 2.68506 2.69983 2.75237 2.91188 2.11708 2.08740 2.91237 2.11858 2.08789 2.63879 2.69002 2.63593 2.76698 2.66343 2.06484 2.07351 2.08617 2.08855 2.09047 2.08527 2.08630 2.09126 2.69272 2.69692 2.66443 2.06367 2.66053 2.06609 2.67207 2.07035 2.67397 2.07035 2.07014 1.86681 1.93200 1.97100 1.94823 1.98010 1.95750 1.86782 1.94886 1.88136 1.92839 1.87572 2.18559 2.07513 2.02245 2.08805 2.38279 1.81235 1.97052 1.95019 1.87639 1.91757 1.88842 1.85560 1.97213 1.94224 1.88069 1.91597 1.89321 1.85485 1.93728 2.17702 2.16887 2.03120 2.10107 2.15064 2.18859 2.17324 1.92099 1.88730 2.00639 2.38949 2.02891 2.12310 2.13112 2.10660 2.08993 2.08664 1.91943 1.96032 1.92329 1.88474 1.89829 1.87610 1.91757 1.95291 1.92733 1.87396 1.90388 1.88673 2.14101 2.07381 2.06836 2.10127 2.09759 2.08433 2.10663 2.07806 2.09850 2.10640 2.08247 2.09431 2.10136 2.08669 2.09514 2.08235 2.10008 2.10075 0.00845 -3.12868 -0.00362 3.13446 3.08682 -0.07955 -1.27465 2.94877 0.90067 2.75290 0.69314 -1.35496 2.76522 -1.34595 0.68373 -1.27880 0.89320 2.92289 -1.35259 0.81231 2.83930 2.67976 -1.43852 0.58847 1.79502 -1.33910 -2.43647 0.71260 -0.39159 2.75748 -3.09419 0.04828 0.04013 -3.10059 -0.07421 3.09293 3.07416 -0.04187 3.13266 -0.01337 -0.00955 3.12760 0.03422 -3.13519 -3.10659 0.00718 -0.99223 1.10724 -3.08477 3.10122 -1.08249 1.00868 1.08229 -3.10143 -1.01025 -1.03736 1.04248 -3.13821 3.06658 -1.13677 0.96573 1.04673 3.12656 -1.05413 3.12181 -0.00913 -0.01474 3.13751 -3.10008 0.03523 0.01497 -3.13290 3.11172 -0.02521 -0.00235 -3.13927 3.08652 -0.05100 -0.05997 3.08569 0.01403 -3.12129 -3.13827 0.00959 -3.13978 -0.00113 -0.00224 3.13641 3.13941 -0.00218 0.00171 -3.13988 0.00100 3.14133 -3.13767 0.00267 0.00008 3.14116 -3.14152 -0.00044 0.00082 3.14144 -3.13951 0.00111 -0.00136 3.14121 3.14075 0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000015 0.007830 0.001771 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.032241e-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 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 11 12 13 14 14 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 12 10 13 11 38 5 8 9 6 24 25 7 11 10 12 16 26 27 17 28 29 14 15 13 18 15 30 31 32 33 34 35 36 37 19 20 21 39 22 40 23 41 23 42 43 1.8027 1.4087 1.4258 1.408 0.9888 1.4947 1.4868 1.4874 1.5212 1.1032 1.1126 1.4266 1.4209 1.4287 1.4567 1.5409 1.1204 1.1046 1.5411 1.1212 1.1049 1.3964 1.4235 1.3949 1.4643 1.4094 1.0927 1.0973 1.104 1.1052 1.1062 1.1035 1.104 1.1066 1.425 1.4272 1.4099 1.092 1.4079 1.0933 1.414 1.0956 1.415 1.0956 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 11 5 5 8 4 4 4 6 6 24 5 5 7 6 6 10 4 4 4 16 16 26 4 4 4 17 17 28 2 2 7 3 3 6 1 1 7 2 2 12 10 10 15 11 11 14 8 8 8 32 32 33 9 9 9 35 35 36 13 13 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 13 38 8 9 9 6 24 25 24 25 25 7 11 11 10 12 12 16 26 27 26 27 27 17 28 29 28 29 29 7 14 14 6 15 15 7 13 13 12 18 18 15 30 30 14 31 31 32 33 34 33 34 34 35 36 37 36 37 37 19 20 20 21 39 39 22 40 40 23 41 41 23 42 42 22 43 43 106.9669 110.6959 112.9053 111.6348 113.4497 112.1463 107.0261 111.6559 107.8082 110.485 107.4696 125.2239 118.8984 115.8763 119.6383 136.5247 103.837 112.9163 111.7328 107.5049 109.867 108.1993 106.3132 113.0035 111.2863 107.7487 109.7759 108.4735 106.2685 110.9981 124.7358 124.2656 116.3745 120.3869 123.2226 125.3901 124.5303 110.0593 108.1358 114.9573 136.9065 116.2492 121.6484 122.0995 120.6988 119.7425 119.5577 109.9684 112.3199 110.1906 107.9925 108.7653 107.4971 109.8715 111.895 110.4202 107.3663 109.0837 108.1098 122.6837 118.8146 118.5014 120.3954 120.1825 119.422 120.7052 119.0607 120.2341 120.6915 119.3134 119.9951 120.4 119.5557 120.0443 119.3065 120.3267 120.3668 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 10 10 38 38 8 8 8 9 9 9 5 5 5 9 9 9 5 5 5 8 8 8 4 4 24 24 25 25 5 5 11 11 5 5 7 7 6 6 12 12 6 6 10 10 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 2 2 7 7 3 3 6 6 1 1 7 7 2 2 12 12 10 10 30 30 13 13 20 20 13 13 19 19 18 18 39 39 18 18 40 40 19 19 41 41 20 20 42 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 10 10 13 13 11 11 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 7 7 7 7 11 11 11 11 10 10 10 10 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 14 15 15 15 15 13 13 13 13 18 18 18 18 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 7 14 12 18 6 15 6 24 25 6 24 25 16 26 27 16 26 27 17 28 29 17 28 29 7 11 7 11 7 11 10 12 10 12 3 15 3 15 2 14 2 14 1 13 1 13 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 15 30 15 30 14 31 14 31 2 18 2 18 19 20 19 20 11 31 11 31 21 39 21 39 22 40 22 40 23 41 23 41 23 42 23 42 22 43 22 43 21 43 21 0.4865 -179.2482 -0.2112 179.5993 176.9332 -4.472 -73.1102 168.8579 51.5099 157.6672 39.6354 -77.7126 158.5162 -77.0326 39.2489 -73.1999 51.2514 167.5329 -77.4284 46.6198 162.748 153.6361 -82.3157 33.8125 102.8375 -76.7192 -139.596 40.8473 -22.4283 158.015 -177.2628 2.7958 2.3059 -177.6356 -4.2615 177.1875 176.1409 -2.41 179.4944 -0.7695 -0.5471 179.189 1.9395 -179.6433 -178.0081 0.4091 -56.7754 63.5183 -176.6629 177.7595 -61.9467 57.8721 62.0894 -177.6168 -57.798 -59.4603 59.7035 -179.8262 175.6672 -65.169 55.3012 59.9463 179.1101 -60.4197 178.8591 -0.5376 -0.8412 179.7621 -177.6256 2.0181 0.8695 -179.4868 178.303 -1.4454 -0.1307 -179.8791 176.9549 -2.8145 -3.3088 176.9218 0.7965 -178.8479 -179.8097 0.5459 -179.8972 -0.0627 -0.1271 179.7074 179.8765 -0.1217 0.0974 -179.9009 0.057 179.9875 -179.7788 0.1517 0.0034 179.9753 -179.9984 -0.0265 0.0455 179.9912 -179.8845 0.0612 -0.0755 179.9788 179.9527 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 309.6617999999998 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10.437463 11.269853 11.758392 12.146997 3.283292 4.484424 4.604882 4.712898 3.105364 2.494408 7.619071 5.786942 3.921147 3.802249 5.204534 0.000000 6.248089 7.618691 2.970613 2.816075 2.917603 3.946108 5.330158 4.266167 2.205189 6.368815 3.962953 6.272067 7.554696 6.412641 5.308186 4.972835 1.104013 8.928017 9.378647 10.024129 10.776939 11.339981 11.690518 2.124305 3.625176 4.701465 4.879982 2.587220 3.098012 7.426858 5.663158 4.980618 4.843673 6.042154 1.778712 0.000000 7.125626 8.975870 4.566218 3.475958 4.125387 5.355182 6.665810 4.627715 2.188559 7.792173 5.514735 7.439991 8.773232 7.922711 6.857215 4.978402 1.106635 10.077851 10.369975 11.255789 11.736873 12.522326 12.751476 3.603443 4.644620 4.868209 5.524566 2.502639 2.507386 8.943709 7.207678 5.150336 4.460142 6.012225 1.800242 1.789697 0.000000 6.795198 6.014941 0.988756 4.086967 3.768130 3.245478 4.396640 5.226100 4.763530 4.608441 1.985948 5.823790 6.632306 3.900550 2.497290 5.764675 4.173055 8.088882 9.035605 8.757007 10.405444 10.164480 10.924352 3.403336 4.811699 6.147676 5.163472 5.484298 5.521806 4.633042 2.304801 5.165241 6.179963 6.697315 3.783558 3.608447 5.129529 0.000000 2.555471 4.177716 8.019231 6.536697 5.906623 5.616518 4.467327 5.790980 7.586665 4.960435 6.859154 3.012850 2.779690 6.350565 7.179162 6.888192 8.849390 2.188087 1.092036 3.446910 2.166386 3.918304 3.437343 6.804156 5.172366 5.438161 5.011025 7.330501 7.980282 6.913699 8.258419 7.391363 7.728914 6.629629 9.297146 8.762164 9.644021 8.821836 0.000000 5.430205 2.346736 7.885309 7.945510 7.185548 5.992819 4.607652 7.497143 9.363612 3.727682 6.479938 4.061013 2.684029 4.515719 5.883363 8.328516 10.217392 2.179018 3.440238 1.093329 3.912949 2.174320 3.440959 7.956313 7.045046 7.800865 6.410717 9.531462 9.891465 4.338320 6.662277 8.242563 9.400157 8.191519 10.301818 9.930178 11.251187 8.285655 4.350722 0.000000 5.013739 5.878524 10.412734 8.983190 8.387745 8.020511 6.773490 8.128614 10.018930 6.976300 9.186655 5.355054 4.700077 8.300490 9.321420 9.072333 11.317089 3.447636 2.168139 3.915204 1.095591 3.436552 2.179140 9.275159 7.642659 7.724583 7.334017 9.731647 10.342041 8.643357 10.359578 9.577165 9.916288 8.634281 11.755677 11.242767 12.091626 11.168968 2.482789 5.008521 0.000000 6.943888 4.770880 10.325242 10.066883 9.345395 8.302510 6.880917 9.431008 11.435110 6.176780 8.922476 6.019728 4.657100 7.013801 8.380725 10.219023 12.428806 3.452479 3.921931 2.168903 3.436719 1.095585 2.180565 10.163904 9.027673 9.545827 8.363970 11.491965 11.889873 6.779493 9.154853 10.259462 11.277366 9.892963 12.578437 12.188445 13.420847 10.766346 5.013887 2.498846 4.345962 0.000000 6.797599 6.121570 11.406920 10.509296 9.848720 9.134016 7.740394 9.703449 11.724329 7.468501 10.057248 6.520506 5.411765 8.586578 9.833894 10.545269 12.911958 3.948154 3.446147 3.442740 2.182596 2.183927 1.095472 10.723696 9.281767 9.527987 8.749688 11.589543 12.094528 8.612997 10.753869 10.838650 11.510410 10.092911 13.216573 12.761518 13.796732 12.015540 4.339440 4.347077 2.514852 2.517327 0.000000 0.4469206 0.1322639 0.1115662 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= 262 262 262 262 262 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 16653 NPrTT= 83978 LenC2= 14083 LenP2D= 43503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 3.44D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 262 263 264 264 264 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1399.47025749599 -1399.23898186282 0.231275633175 -1399.63006499162 -0.391083128803 -1397.87236511877 1.757699872847 -1399.76556840215 -1.893203283377 -1399.85001355042 -0.084445148273 -1399.88073470167 -0.030721151251 -1399.88350827767 -0.002773576000 -1399.88389901402 -0.000390736346 -1399.88396661610 -0.000067602076 -1399.88375695670 0.000209659395 -1399.88376177083 -0.000004814126 -1399.88375942225 0.000002348574 -1399.88376542962 -0.000006007372 -1399.88376569483 -0.000000265202 -1399.88376570380 -0.000000008976 -1399.88376570432 -0.000000000519 -1399.88376570437 -0.000000000050 -1399.88376570434 0.000000000032 -1399.88376570 19 1.395804828109e+03 -7.368154080075e+03 2.529700547235e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 253824 IEndB= 253824 NGot= 402653184 MDV= 402493563 LenX= 402493563 LenY= 402415838 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. -8.58987717e-02 -4.89152344e-01 2.01356773e-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 17 8 8 7 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 1 1 0.000012322 0.047618802 -0.011203572 -0.021491235 -0.035654714 0.007128315 0.023787500 0.011427890 -0.008955113 0.003978012 0.003597843 0.005674300 0.003672101 -0.009381728 -0.007396441 0.007912088 0.014106355 0.002467958 0.029336753 0.001244560 -0.004061425 0.011843929 -0.007929036 0.005936177 0.012948903 -0.011009016 -0.012149873 0.015961364 -0.030574000 0.002583949 -0.015849378 0.000443823 0.000209290 -0.005488121 -0.025143122 0.008846687 -0.018954406 0.027631240 -0.001975919 -0.003041567 -0.000955737 0.000778434 -0.013585062 -0.016532333 0.005084730 0.003493965 0.002957560 0.016513816 0.005159011 0.010129738 -0.012927543 0.007553326 0.005151707 -0.001932381 -0.002736224 0.015850704 0.006273340 -0.009282564 -0.014476281 -0.004578642 -0.001213736 0.008030635 0.002263956 -0.004575608 -0.007015781 -0.001935529 -0.014445999 0.004370678 0.000391233 0.008262382 0.003336289 -0.005934752 -0.015018524 0.010865296 -0.000649101 -0.010836489 0.011675734 0.003321000 -0.005488846 -0.006116007 -0.004935758 -0.008465725 0.014246491 0.002952587 0.000874997 -0.002098082 0.008568363 -0.003879759 -0.004890967 0.001414287 0.004508478 -0.005577149 0.000523893 0.002608547 -0.003329555 -0.004482568 0.004084442 0.004739145 -0.000772287 -0.001075652 -0.000960764 0.007514698 -0.000009318 -0.005802930 0.001596370 -0.004293091 -0.000585802 -0.005286853 0.004820539 0.005295703 -0.002399595 0.008319653 -0.015421448 0.001482392 0.007314169 0.001011874 -0.000231348 0.005154384 -0.003537538 -0.000411587 -0.001067450 0.005811432 0.001968242 -0.004268822 -0.004405863 -0.001600438 -0.006539286 0.001854355 0.000326705 0.047618802 0.010617029 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1399.92253662694 -1399.92322982757 -0.000693200634 -1399.92323307894 -0.000003251368 -1399.92332988720 -0.000096808255 -1399.92333183903 -0.000001951830 -1399.92333274164 -0.000000902617 -1399.92333529722 -0.000002555574 -1399.92333541037 -0.000000113158 -1399.92333541330 -0.000000002929 -1399.92333541360 -0.000000000298 -1399.92333541371 -0.000000000110 -1399.92333541371 0.000000000002 -1399.92333541 12 1.393897435275e+03 -7.298317945459e+03 2.495948990604e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 253824 IEndB= 253824 NGot= 402653184 MDV= 402493563 LenX= 402493563 LenY= 402415838 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74384 1.22401 0.97508 1.00889 1.09364 0.92427 1.80324 1.78174 1.80239 0.22685 0.22889 0.22756 0.93312 0.65659 0.91616 0.94560 0.57134 0.96084 1.13237 0.85926 0.95284 0.90944 1.09064 1.07866 1.25197 0.28047 0.27805 0.45161 1.13230 0.85943 0.94711 0.90621 1.04160 1.11987 1.29326 0.29453 0.31974 0.51421 1.15943 0.83087 0.83142 0.76039 0.94257 1.13758 0.91761 0.10109 0.34277 0.08276 1.17427 0.81409 0.72407 0.72166 0.90032 0.89586 0.85672 0.12236 0.16423 0.12184 1.17432 0.81382 0.74809 0.41809 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-0.09597 -0.24297 0.20639 1.17437 0.81398 0.75095 0.57213 0.92890 0.92390 0.76071 0.10870 0.12099 0.23513 1.17437 0.81400 0.75181 0.55513 0.90954 0.94504 0.75764 0.03589 0.19647 0.22858 1.17441 0.81410 0.75450 0.52846 0.90729 0.93844 0.75977 -0.00469 0.13472 0.23235 1.17441 0.81412 0.75323 0.53830 0.91955 0.92677 0.76041 0.06687 0.03885 0.23854 1.17443 0.81414 0.75612 0.53370 0.92991 0.91220 0.75673 0.14529 -0.01587 0.23779 0.51330 0.26176 0.51247 0.26691 0.51210 0.30716 0.51863 0.25566 0.51320 0.30351 0.51823 0.28032 0.51116 0.23255 0.51276 0.26706 0.50904 0.26309 0.51293 0.28273 0.50964 0.28393 0.50932 0.26715 0.51231 0.26732 0.50985 0.29481 0.48529 0.15993 0.51352 0.23729 0.51383 0.21991 0.51587 0.25601 0.51604 0.25574 0.51566 0.25315 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 Cl O O N 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 H H -0.024042 -0.285304 -0.428266 -0.106491 -0.495421 0.287755 0.300375 -0.310094 -0.318929 0.149305 0.153787 -0.540439 0.345975 -0.366736 -0.394037 -0.686276 -0.666227 0.309285 -0.389763 -0.368491 -0.239364 -0.231048 -0.244439 0.224941 0.220622 0.180742 0.225713 0.183294 0.201446 0.256289 0.220188 0.227871 0.204341 0.206434 0.223539 0.220368 0.195340 0.354788 0.249188 0.266262 0.228116 0.228222 0.231181 0.00000 -1.18606434e-02 -6.45684564e-01 -3.43155926e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0301 -1.6412 -0.0087 1.6415 -128.4989 -124.1873 -147.6892 -7.5989 -5.4341 2.8177 4.9595 9.2712 -14.2307 -7.5989 -5.4341 2.8177 -131.3046 -119.6925 22.0711 6.8894 -39.8259 22.4245 -3.3048 -23.4732 -0.3958 11.7707 -8983.1540 -2204.6666 -953.3830 -213.7630 191.9557 -234.4714 -151.6153 447.8740 -204.7552 -1735.6029 -1854.7006 -578.1924 -3.8183 71.1556 -14.3818 0 -1399.9233354 5.299E-9 2.894E-5 3.6873022,6.892877,-10.5801792,-5.6496042,-4.0401314,2.0948882 C01 [X(C19H20Cl1N1O2)] 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AuxInfo=1/0/N:16,17,8,9,23,21,22,19,20,15,14,5,18,6,11,10,7,12,13,1,4,3,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:43ClOONCC3C3CCC3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s4;s2s7;s3s6;s1s7;s2s12;s10;s11s14;s8;s9;s13;s18;s18;s19;s20;s21s22;s5;s5;s8;s8;s9;s9;s14;s15;s16;s16;s16;s17;s17;s17;s3;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000050499 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C19H20ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 309.6617999999998 0 1 AuxInfo=1/0/N:16,17,8,9,23,21,22,19,20,15,14,5,18,6,11,10,7,12,13,1,4,3,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:43ClOONCC3C3CCC3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s4;s2s7;s3s6;s1s7;s2s12;s10;s11s14;s8;s9;s13;s18;s18;s19;s20;s21s22;s5;s5;s8;s8;s9;s9;s14;s15;s16;s16;s16;s17;s17;s17;s3;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24070.inp" -scrdir="/scratch/" chk=000050499-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 000050499 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 35 16 16 14 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 1 1 34.9688527 15.9949146 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 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 1.0078250 1.0078250 3 0 0 2 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 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 (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| 0.000159 0.000052 0.113971 0.026308 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.182741e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2008.5481834536 278 644 278 87 87 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 43 43 43 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 0 309.6617999999998 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4.051064 4.365969 2.753945 0.000000 1.802661 2.284060 5.058975 4.211188 3.370069 2.678234 1.456653 3.906431 5.497289 2.271221 3.851321 0.000000 2.836564 1.425821 5.996324 5.482375 4.689697 3.751719 2.336983 5.064498 6.830084 2.278106 4.657962 1.394917 0.000000 5.329928 2.485174 3.746679 5.152048 4.439988 2.921683 2.497505 5.421769 6.522929 1.396381 2.461977 3.628597 3.629476 0.000000 5.695279 3.718933 2.456880 4.503635 3.870346 2.502323 2.825426 5.103156 5.730321 2.382707 1.423475 4.230628 4.628126 1.409437 0.000000 5.113815 6.432852 5.110739 2.523766 3.829959 4.297592 4.791645 1.540923 3.151597 5.690383 4.907659 5.155333 6.134940 6.170543 5.801622 0.000000 6.353450 7.924402 3.545884 2.525656 3.171483 4.303314 5.634509 3.811812 1.541125 6.718131 4.433630 6.490535 7.791451 6.827007 5.775059 4.268030 0.000000 3.519673 2.436979 7.460233 6.770844 6.029190 5.197272 3.794028 6.181330 8.072931 3.630567 6.119119 2.659495 1.464261 4.892708 6.011817 7.181707 9.130839 0.000000 3.358914 3.774255 8.310392 7.148258 6.473864 5.939895 4.641109 6.421606 8.312471 4.813129 7.050150 3.262262 2.535349 6.151496 7.153324 7.449218 9.511081 1.424957 0.000000 4.929274 2.754781 8.249899 7.921941 7.176530 6.155457 4.729910 7.358435 9.287288 4.151882 6.857236 3.860775 2.489054 5.170542 6.464632 8.245027 10.265307 1.427192 2.451173 0.000000 4.674600 4.892985 9.700786 8.523911 7.877227 7.341115 6.020963 7.727295 9.665281 6.067555 8.420249 4.665472 3.817695 7.351430 8.439475 8.676316 10.896023 2.459987 1.409948 2.819625 0.000000 5.900790 4.161314 9.648339 9.179122 8.461327 7.515384 6.089216 8.518129 10.511331 5.559674 8.259345 5.100569 3.788179 6.555677 7.865975 9.365035 11.556681 2.463944 2.826357 1.407884 2.441381 0.000000 5.805698 5.059151 10.311717 9.455251 8.777844 8.040680 6.645240 8.689909 10.690497 6.389898 8.963588 5.436904 4.316339 7.535437 8.761899 9.567598 11.852258 2.852683 2.454088 2.449603 1.414001 1.415000 0.000000 4.343533 5.698558 2.444820 2.101621 1.103156 2.134839 3.393436 3.400913 2.525175 4.551181 2.674377 4.256524 5.540172 4.873192 4.071264 4.613962 2.710945 6.896459 7.368283 8.003320 8.766760 9.304086 9.652318 0.000000 2.639371 4.985176 3.827694 2.167878 1.112649 2.176418 2.769573 2.711570 2.897093 4.179722 3.432819 3.032802 4.420864 4.986757 4.658372 4.222416 3.848855 5.619379 5.856330 6.879601 7.230326 8.077838 8.239627 1.786585 0.000000 3.383796 5.965532 5.259769 2.167857 2.916058 3.789482 4.125813 1.120385 2.717604 5.376697 4.906603 4.069489 5.266513 6.224650 6.002782 2.191602 4.226142 6.224529 6.215459 7.508711 7.464826 8.566985 8.557332 3.798117 2.717773 0.000000 3.170416 4.461531 4.365603 2.102115 2.554048 2.659456 2.774234 1.104614 3.404676 3.811225 3.674656 2.998547 4.044386 4.599004 4.520529 2.158203 4.610352 5.169808 5.524213 6.296293 6.840685 7.475139 7.720757 3.615931 2.732443 1.780642 0.000000 4.837925 7.420061 4.599494 2.163355 2.647340 4.143148 5.139014 2.958289 1.121166 6.480107 4.930413 5.519907 6.902996 7.027687 6.329928 3.873358 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8.300491 9.321420 9.072333 11.317089 3.447636 2.168139 3.915205 1.095591 3.436552 2.179141 9.275159 7.642659 7.724583 7.334018 9.731648 10.342041 8.643357 10.359578 9.577165 9.916288 8.634281 11.755677 11.242767 12.091625 11.168967 2.482789 5.008522 0.000000 6.943888 4.770880 10.325242 10.066882 9.345394 8.302509 6.880917 9.431007 11.435110 6.176779 8.922475 6.019728 4.657100 7.013801 8.380724 10.219023 12.428806 3.452479 3.921931 2.168902 3.436719 1.095585 2.180564 10.163903 9.027673 9.545827 8.363970 11.491965 11.889873 6.779492 9.154852 10.259461 11.277366 9.892963 12.578437 12.188444 13.420846 10.766345 5.013887 2.498846 4.345963 0.000000 6.797598 6.121570 11.406920 10.509295 9.848720 9.134016 7.740394 9.703449 11.724329 7.468501 10.057248 6.520506 5.411765 8.586579 9.833894 10.545269 12.911958 3.948154 3.446147 3.442741 2.182596 2.183927 1.095472 10.723696 9.281767 9.527987 8.749689 11.589544 12.094528 8.612997 10.753870 10.838651 11.510411 10.092911 13.216574 12.761518 13.796732 12.015540 4.339441 4.347078 2.514853 2.517328 0.000000 C19H20ClNO2 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 0 309.6617999999998 AuxInfo=1/0/N:16,17,8,9,23,21,22,19,20,15,14,5,18,6,11,10,7,12,13,1,4,3,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:43ClOONCC3C3CCC3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s4;s2s7;s3s6;s1s7;s2s12;s10;s11s14;s8;s9;s13;s18;s18;s19;s20;s21s22;s5;s5;s8;s8;s9;s9;s14;s15;s16;s16;s16;s17;s17;s17;s3;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4469206 0.1322639 0.1115662 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= 16653 NPrTT= 83978 LenC2= 14083 LenP2D= 43503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 3.44D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 263 263 264 264 264 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1399.54187718450 -1399.12511400889 0.416763175611 -1399.56111085673 -0.435996847840 -1398.70244939965 0.858661457073 -1399.81465538461 -1.112205984953 -1399.85350598756 -0.038850602954 -1399.91758704219 -0.064081054628 -1399.92241780944 -0.004830767253 -1399.92325674403 -0.000838934587 -1399.92341717327 -0.000160429240 -1399.92342336428 -0.000006191016 -1399.92333696818 0.000086396108 -1399.92334164776 -0.000004679582 -1399.92333945517 0.000002192584 -1399.92334334055 -0.000003885377 -1399.92334342925 -0.000000088698 -1399.92334343323 -0.000000003981 -1399.92334343347 -0.000000000237 -1399.92334343357 -0.000000000103 -1399.92334343360 -0.000000000028 -1399.92334343 20 1.393897381606e+03 -7.298317940480e+03 2.495949031987e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 254284 IEndB= 254284 NGot= 402653184 MDV= 402493103 LenX= 402493103 LenY= 402415378 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652472 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= 740000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.66D-14 1.00D-09 XBig12= 1.06D+03 2.63D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 2.39D+02 2.91D+00. 129 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 1.06D+00 7.66D-02. 129 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 6.38D-04 1.68D-03. 88 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 1.25D-07 3.07D-05. 12 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 1.80D-11 5.04D-07. 2 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 3.99D-15 3.74D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 618 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 391.026 -28.331 244.730 18.436 19.898 132.710 698.815 -52.179 493.254 54.576 71.465 219.537 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6672.700S 2017-05-16T17:35:56.000+02:00 -100.72107 -18.83186 -18.79377 -13.97365 -9.98209 -9.97189 -9.97182 -9.96808 -9.93518 -9.93292 -9.92306 -9.92230 -9.92054 -9.91294 -9.91215 -9.91160 -9.91130 -9.91126 -9.91022 -9.90598 -9.90394 -9.87126 -9.86840 -9.20006 -7.02603 -7.01184 -7.01166 -1.02280 -0.97256 -0.82390 -0.80968 -0.79180 -0.77972 -0.72635 -0.71027 -0.69829 -0.67990 -0.67292 -0.66215 -0.64481 -0.60291 -0.58152 -0.57493 -0.54888 -0.54614 -0.53875 -0.51927 -0.49926 -0.49080 -0.47760 -0.45936 -0.43881 -0.42263 -0.41892 -0.41508 -0.41175 -0.40653 -0.40231 -0.39093 -0.38258 -0.38007 -0.37820 -0.37388 -0.36665 -0.35295 -0.34768 -0.34185 -0.33344 -0.32848 -0.32452 -0.32120 -0.31819 -0.31305 -0.30793 -0.30551 -0.29859 -0.29330 -0.28881 -0.28269 -0.27462 -0.27027 -0.25753 -0.24553 -0.23153 -0.19412 -0.19318 -0.14635 -0.08400 -0.04175 -0.03620 -0.02613 -0.02079 0.02150 0.02707 0.07491 0.08574 0.09192 0.09612 0.09965 0.10524 0.10777 0.11322 0.12468 0.12985 0.13222 0.13617 0.13944 0.14065 0.14212 0.14804 0.15232 0.16423 0.16580 0.16607 0.17011 0.18136 0.18294 0.19116 0.19489 0.19874 0.20158 0.20633 0.21120 0.21523 0.21735 0.22118 0.22905 0.23398 0.23894 0.24944 0.25399 0.26055 0.26659 0.27046 0.27445 0.27891 0.29104 0.29391 0.30019 0.30611 0.30918 0.31298 0.31896 0.32249 0.32863 0.33576 0.34286 0.34417 0.34872 0.35508 0.35652 0.36109 0.36634 0.36960 0.37422 0.38046 0.38252 0.38635 0.38905 0.39501 0.39641 0.40789 0.40985 0.41585 0.42183 0.42354 0.43933 0.44551 0.44754 0.45578 0.45961 0.46938 0.47722 0.48642 0.49372 0.50007 0.51330 0.52063 0.52228 0.54524 0.55836 0.56301 0.57568 0.58249 0.58754 0.60805 0.61195 0.62023 0.63204 0.65479 0.66445 0.68108 0.68610 0.70483 0.71259 0.71653 0.73194 0.75235 0.76462 0.76886 0.78127 0.79712 0.81903 0.84271 0.84847 0.87228 0.88367 0.89204 0.90708 0.90877 0.91836 0.92246 0.94911 0.95055 0.96156 0.98443 0.99906 1.00524 1.02477 1.02874 1.04407 1.05531 1.06008 1.06797 1.08180 1.08452 1.10629 1.11311 1.12070 1.13729 1.14645 1.16208 1.16549 1.17956 1.18593 1.21321 1.22761 1.23631 1.24969 1.27518 1.30339 1.31573 1.32423 1.37324 1.39863 1.40501 1.45615 1.49465 1.58962 1.73789 1.81590 5.88603 5.90585 5.99261 8.91788 22.27240 22.42269 22.48248 22.52632 22.55068 22.55797 22.56662 22.57749 22.59350 22.62367 22.64745 22.66587 22.67154 22.68048 22.69279 22.71840 22.75437 22.78199 22.79956 31.55891 41.51904 41.54961 217.83596 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 Cl O O N 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 H H -0.024059 -0.285293 -0.428184 -0.106449 -0.495602 0.287889 0.300363 -0.310058 -0.318980 0.149217 0.153710 -0.540342 0.345948 -0.366742 -0.394047 -0.686231 -0.666201 0.309272 -0.389845 -0.368452 -0.239354 -0.231026 -0.244451 0.224991 0.220711 0.180750 0.225710 0.183256 0.201454 0.256301 0.220131 0.227857 0.204339 0.206425 0.223517 0.220355 0.195351 0.354776 0.249223 0.266242 0.228111 0.228226 0.231192 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 Cl O O N C C C C C C C C C C C C C C C C C C C -0.024059 -0.285293 -0.073408 -0.106449 -0.049900 0.287889 0.300363 0.096402 0.065730 0.149217 0.153710 -0.540342 0.345948 -0.110442 -0.173916 -0.047609 -0.026977 0.309272 -0.140623 -0.102211 -0.011243 -0.002800 -0.013258 0.00000 1.50629143e-02 6.30671386e-01 1.38457756e-01 3.91025990e+02 -2.83314335e+01 2.44730281e+02 1.84359531e+01 1.98975200e+01 1.32710032e+02 -4.3541 0.0017 0.0019 0.0021 2.9708 6.5973 14.8677 26.8815 36.2170 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.7111 26.5275 36.2007 48.2532 60.7492 72.4947 84.9798 107.4172 124.3431 135.4429 165.1893 179.0172 194.9710 202.0180 221.9925 258.1320 271.2683 279.7928 286.9041 297.2105 320.4276 338.7239 356.9327 376.0020 398.9941 400.7511 432.0420 456.1517 478.3145 485.2392 492.2580 530.8602 581.1084 612.0354 616.9274 636.2539 655.1574 671.6462 694.6882 720.4247 741.7265 759.1679 773.0569 777.6819 783.7674 797.4930 799.6277 852.0888 879.7722 908.7498 918.0985 930.8547 953.8682 976.2238 983.8758 987.6583 1000.3686 1009.9218 1023.7212 1038.2688 1052.3350 1058.0927 1073.7003 1086.5671 1095.5796 1108.5544 1146.7219 1161.0529 1175.5431 1195.9221 1198.6681 1200.6918 1229.7233 1232.6949 1249.2611 1270.9635 1279.7866 1285.9672 1292.1037 1332.8608 1358.1119 1362.7562 1374.8590 1381.6816 1384.6292 1391.6206 1394.6168 1430.6841 1438.9462 1460.4249 1462.3970 1466.9720 1470.6899 1473.3498 1478.6052 1484.5442 1490.2770 1497.8884 1566.4327 1582.1905 1591.0970 1614.7853 1625.6217 2840.0484 2854.1911 2935.4096 2982.1152 2986.0831 3036.4436 3038.0673 3057.2320 3074.7178 3080.0617 3090.8411 3096.3007 3124.3804 3129.2193 3140.8350 3159.1533 3175.6979 3178.4988 3186.3430 3584.8117 3.7460 4.5115 3.9475 4.5093 5.8200 2.0979 2.7779 4.8923 2.8493 3.7565 4.2430 1.4382 9.2359 2.9628 1.6887 3.1940 3.3924 2.4314 2.0251 2.1659 3.1212 5.1675 2.7061 5.4441 4.9331 2.8453 2.8779 2.9985 5.0861 3.7159 7.9071 4.0427 6.6223 4.9192 5.0675 6.4218 5.6978 5.7660 1.7813 5.1717 4.1825 6.1132 3.3431 1.8793 1.7125 1.1832 1.3022 1.2533 2.6437 1.3231 2.4567 1.4377 4.2568 2.3187 1.3852 6.1080 1.3234 3.4440 3.4609 2.4381 2.7323 2.4807 2.0684 2.0346 1.7473 1.8378 1.3067 1.7485 1.0550 2.2924 1.3416 1.5422 2.5650 3.5424 3.7357 1.3208 1.4270 1.2529 2.6093 1.4149 1.3061 1.3624 1.4222 7.1439 1.2408 1.2410 3.3513 4.4008 2.5895 1.0655 1.0556 1.0588 2.3770 1.0738 1.1024 1.0700 1.0777 3.1223 7.6764 6.2841 8.4088 5.9667 8.1611 1.0725 1.0717 1.0690 1.0356 1.0362 1.0857 1.0878 1.0892 1.0977 1.0981 1.1003 1.1001 1.0898 1.0853 1.0902 1.0961 1.0956 1.0957 1.0953 1.0662 0.0005 0.0019 0.0030 0.0062 0.0127 0.0065 0.0118 0.0333 0.0260 0.0406 0.0682 0.0272 0.2069 0.0712 0.0490 0.1254 0.1471 0.1121 0.0982 0.1127 0.1888 0.3493 0.2031 0.4535 0.4627 0.2692 0.3165 0.3676 0.6856 0.5155 1.1289 0.6712 1.3176 1.0857 1.1364 1.5317 1.4409 1.5325 0.5065 1.5815 1.3557 2.0759 1.1771 0.6696 0.6198 0.4434 0.4906 0.5362 1.2056 0.6438 1.2200 0.7340 2.2820 1.3019 0.7900 3.5104 0.7803 2.0696 2.1370 1.5485 1.7827 1.6363 1.4049 1.4153 1.2357 1.3307 1.0124 1.3887 0.8590 1.9317 1.1357 1.3099 2.2853 3.1715 3.4351 1.2571 1.3771 1.2208 2.5666 1.4809 1.4194 1.4907 1.5839 8.0353 1.4016 1.4161 3.8403 5.3073 3.1591 1.3389 1.3301 1.3425 3.0292 1.3733 1.4201 1.3894 1.4101 4.1274 11.0976 9.2686 12.5422 9.1667 12.7069 5.0967 5.1438 5.4271 5.4261 5.4437 5.8979 5.9155 5.9979 6.1145 6.1375 6.1930 6.2140 6.2680 6.2614 6.3366 6.4454 6.5101 6.5219 6.5519 8.0724 0.0053 0.2078 0.3395 0.2658 0.6635 0.3597 0.2209 0.9338 4.3463 0.1202 0.1859 1.6717 0.9180 2.7025 0.8085 14.1948 16.2241 33.3257 42.6209 9.7048 2.8591 2.0026 4.9092 1.5906 5.6577 0.0759 3.1769 1.1904 2.2501 3.8234 3.6181 3.4288 9.6926 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