Gaussian 09 GINC-KIMIK2027 CBGUSER 000026734 EM64L-G09RevD.01 30-Apr-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 262.19809999999984 0 1 AuxInfo=1/0/N:15,8,9,10,11,13,21,19,20,17,18,6,7,4,5,16,12,14,3,2,1/E:(2,3,4,5)(8,9)(10,11)(14,15)/CRV:7.3,8.3,9.3,10.3,11.3,16.3,18.3,20.1/rA:50OO1NCCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s6;s4;s4;s5;s5;s1;s12;s2s12;s13;s14;s16;s16;s17;s18;s19s20;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s13;s15;s15;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30220.inp" -scrdir="/scratch/" chk=000026734.chk nprocshared=4 mem=7GB #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 000026734 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 16 16 14 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 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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 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 R50 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 7 12 14 4 5 6 8 9 22 10 11 23 7 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 13 14 40 15 41 42 16 43 44 45 17 18 19 46 20 47 21 48 21 49 50 1.4202 1.4242 1.2303 1.4651 1.4648 1.4553 1.526 1.5254 1.0948 1.5261 1.5254 1.0922 1.5202 1.0964 1.0964 1.0667 1.0861 1.1066 1.0987 1.0914 1.096 1.0969 1.0947 1.0968 1.0961 1.0948 1.0946 1.0967 1.0962 1.5295 1.526 1.0926 1.5231 1.0963 1.097 1.4932 1.0947 1.0944 1.0945 1.3759 1.3758 1.3947 1.084 1.3949 1.0856 1.3948 1.0862 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A84 A85 A86 A87 A88 A89 A90 A91 7 4 4 5 3 3 3 8 8 9 3 3 3 10 10 11 3 3 3 7 7 24 1 1 1 6 6 26 4 4 4 28 28 29 4 4 4 31 31 32 5 5 5 34 34 35 5 5 5 37 37 38 1 1 1 13 13 14 12 12 12 15 15 41 2 2 12 13 13 13 43 43 44 14 14 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 12 5 6 6 8 9 22 9 22 22 10 11 23 11 23 23 7 24 25 24 25 25 6 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 13 14 40 14 40 40 15 41 42 41 42 42 12 16 16 43 44 45 44 45 45 17 18 18 19 46 46 20 47 47 21 48 48 21 49 49 20 50 50 111.4234 110.1788 110.7102 110.7213 110.2816 109.4472 110.9853 111.0509 110.3576 104.5922 110.281 109.4443 115.8432 111.0468 104.5081 105.5602 110.6745 112.3456 112.3012 110.0332 110.1797 100.9351 108.7437 94.6671 109.0789 115.005 112.4132 115.1874 102.579 114.6766 121.5895 97.8287 97.656 115.8923 111.4951 109.5188 113.7583 106.9111 108.6376 106.1682 110.4485 111.8568 112.7425 106.8193 105.6877 108.938 112.9134 110.401 111.8364 105.6956 108.8278 106.8103 108.2753 107.7126 108.1435 111.1224 108.7397 112.7095 112.1001 109.8006 110.1474 109.3093 108.1796 107.1657 121.339 118.8172 119.843 110.9489 111.4105 110.1087 108.3569 108.0234 107.8725 118.5809 118.6013 122.8178 118.5906 123.4444 117.9163 118.5859 122.1582 119.2544 120.0054 120.0316 119.9605 120.0051 120.0029 119.992 119.9952 120.0033 120.0014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 12 12 12 7 7 7 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 9 9 9 22 22 22 3 3 3 8 8 8 22 22 22 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 3 3 3 24 24 24 25 25 25 1 1 1 14 14 14 40 40 40 1 1 13 13 40 40 12 12 12 41 41 41 42 42 42 2 2 12 12 14 14 18 18 14 14 17 17 16 16 46 46 16 16 47 47 17 17 48 48 18 18 49 49 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 7 7 7 12 12 12 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 6 26 27 13 14 40 8 9 22 8 9 22 10 11 23 10 11 23 7 24 25 7 24 25 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 1 26 27 1 26 27 1 26 27 15 41 42 15 41 42 15 41 42 2 16 2 16 2 16 43 44 45 43 44 45 43 44 45 17 18 17 18 19 46 19 46 20 47 20 47 21 48 21 48 21 49 21 49 20 50 20 50 19 50 19 50 -179.9993 -61.6036 57.085 179.7492 -59.9949 62.0873 -62.8147 174.7337 59.7985 60.0015 -62.4501 -177.3852 -57.1921 -179.6363 61.2152 179.9982 57.5539 -61.5946 -62.5066 60.9282 173.9 59.994 -176.5712 -63.5994 142.636 -112.5247 35.3304 -95.86 8.9793 156.8344 19.6552 124.4945 -87.6504 -49.4194 -167.5378 73.8531 -171.4106 70.471 -48.1381 69.5521 -48.5662 -167.1753 -166.2458 -47.4105 75.7716 -44.7486 74.0868 -162.7311 68.609 -172.5556 -49.3735 -74.2926 167.6366 48.8573 163.7215 45.6507 -73.1286 51.0289 -67.0419 174.1788 179.2619 74.6022 -59.8518 54.5028 -50.1569 175.3891 -55.9312 -160.591 64.9551 -63.6791 174.6183 56.8292 178.2179 56.5153 -61.2738 53.6004 -68.1022 174.1088 -63.8172 116.5199 54.6256 -125.0373 176.9715 -2.6914 -58.9744 61.8453 -178.5109 63.0092 -176.1712 -56.5273 179.3824 -59.7979 59.846 -149.6717 30.3074 29.9997 -150.0212 179.9926 2.5874 0.0144 -177.3908 -179.9861 0.4598 -0.0079 -179.562 -0.0121 -179.4352 177.5377 -1.8854 -0.0008 -179.8994 179.5665 -0.3321 0.0039 -179.8959 179.4274 -0.4724 0.0027 179.9025 179.9013 -0.199 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 272 300 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 50 50 50 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= 17020 NPrTT= 84783 LenC2= 15392 LenP2D= 48063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 9.02D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00160 0.00330 0.00387 0.00402 0.00441 0.00458 0.00467 0.00590 0.00832 0.00891 0.00930 0.01133 0.01658 0.01815 0.01956 0.02155 0.02157 0.02158 0.02165 0.02205 0.02267 0.02303 0.02340 0.03053 0.03683 0.03768 0.04191 0.04243 0.04894 0.04941 0.05075 0.05232 0.05328 0.05391 0.05416 0.05488 0.05571 0.05589 0.05616 0.05639 0.05682 0.05745 0.05761 0.05817 0.05870 0.05936 0.06067 0.06166 0.07919 0.08352 0.10144 0.11380 0.12181 0.13334 0.13441 0.15379 0.15807 0.15894 0.15930 0.15990 0.15991 0.15999 0.16000 0.16000 0.16000 0.16002 0.16003 0.16004 0.16011 0.16018 0.16025 0.16065 0.16075 0.16145 0.16202 0.17665 0.18035 0.18661 0.19238 0.19727 0.19869 0.20847 0.21972 0.22011 0.22014 0.23317 0.24396 0.24912 0.25453 0.26439 0.26896 0.28614 0.29456 0.29751 0.29976 0.30074 0.30275 0.30603 0.30734 0.32140 0.32819 0.33582 0.33696 0.33860 0.34018 0.34037 0.34049 0.34093 0.34116 0.34119 0.34140 0.34168 0.34215 0.34248 0.34293 0.34305 0.34337 0.34371 0.34446 0.34535 0.34624 0.34885 0.34900 0.35262 0.35274 0.35317 0.35353 0.35535 0.35629 0.36883 0.37760 0.38097 0.41018 0.42567 0.43199 0.43615 0.45362 0.46468 0.46963 0.47599 0.49683 0.53162 0.89574 RFO step: Lambda=-1.28333092D-08. 1 2 0.00112549 0.00000048 0.00000016 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 R50 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 A84 A85 A86 A87 A88 A89 A90 A91 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 2.78707 2.74940 2.39026 2.82568 2.83300 2.79518 2.94806 2.91925 2.09049 2.92570 2.92561 2.11909 2.93296 2.08316 2.08422 2.10055 2.09303 2.09133 2.08907 2.08944 2.08727 2.08909 2.08997 2.08841 2.08953 2.08699 2.08560 2.08842 2.09016 2.93136 2.93232 2.10776 2.91386 2.08973 2.09031 2.84541 2.09200 2.08367 2.08820 2.68868 2.68824 2.66719 2.06945 2.66075 2.06968 2.67249 2.07006 2.67623 2.07005 2.07068 2.00114 2.01670 2.04424 2.01564 2.01586 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1.94179 1.94071 1.90412 1.86753 1.86562 2.04355 1.90150 1.90207 1.90666 1.84929 1.85106 1.84468 1.90649 1.92300 1.96433 1.92159 1.90313 1.92429 1.94358 1.94539 1.87982 1.88011 1.88817 1.92756 1.91249 1.96269 1.89246 1.89518 1.87141 1.91024 1.92133 1.97270 1.89325 1.86952 1.89464 1.97325 1.90572 1.92313 1.86856 1.90107 1.88968 1.85403 1.95533 1.91443 1.92673 1.91100 1.90172 1.95619 1.91309 1.87005 1.92737 1.92233 1.87210 2.10326 2.10364 2.07616 1.94239 1.92221 1.93364 1.88795 1.88223 1.89389 2.15191 2.05640 2.07482 2.10106 2.10767 2.07442 2.10672 2.05836 2.11811 2.09785 2.09187 2.09346 2.09426 2.09436 2.09456 2.09165 2.09499 2.09655 2.97676 -1.18894 0.90126 2.98299 -1.19502 0.91921 -1.10111 2.95743 0.95461 1.36589 -0.85876 -2.86158 -0.90405 -3.03052 1.17522 2.90096 0.77449 -1.30295 -1.39279 0.78083 2.79318 1.07464 -3.03492 -1.02257 2.99004 -1.20753 0.90289 -1.05508 1.03054 3.14096 0.94942 3.03504 -1.13773 -0.82385 -2.90748 1.29622 -3.09544 1.10412 -0.97537 1.17271 -0.91091 -2.99040 -3.02019 -0.94080 1.18102 -0.87195 1.20743 -2.95393 1.14048 -3.06332 -0.94150 -1.17324 3.03190 0.95857 2.96223 0.88418 -1.18914 0.94857 -1.12948 3.08038 -2.85179 1.35179 -0.77535 1.26038 -0.81922 -2.94637 -0.72688 -2.80649 1.34955 -1.12619 3.01046 0.98449 3.03345 0.88692 -1.13906 0.93985 -1.20668 3.05053 -0.25930 2.89920 1.80315 -1.32154 -2.38085 0.77764 -1.10946 0.98420 3.07965 1.02898 3.12265 -1.06509 3.09353 -1.09599 0.99945 3.02153 -0.10915 -0.13697 3.01554 -3.13106 0.00201 -0.00050 3.13257 3.13386 -0.00675 0.00269 -3.13792 -0.00144 3.13693 -3.13468 0.00370 -0.00293 3.13940 3.13765 -0.00321 0.00122 3.14133 -3.13715 0.00296 0.00095 -3.13915 -3.14138 0.00171 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.004000 0.001125 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.724042e-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 R50 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 7 12 14 4 5 6 8 9 22 10 11 23 7 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 13 14 40 15 41 42 16 43 44 45 17 18 19 46 20 47 21 48 21 49 50 1.4749 1.4549 1.2649 1.4953 1.4992 1.4791 1.56 1.5448 1.1062 1.5482 1.5482 1.1214 1.5521 1.1024 1.1029 1.1116 1.1076 1.1067 1.1055 1.1057 1.1045 1.1055 1.106 1.1051 1.1057 1.1044 1.1037 1.1051 1.1061 1.5512 1.5517 1.1154 1.5419 1.1058 1.1061 1.5057 1.107 1.1026 1.105 1.4228 1.4226 1.4114 1.0951 1.408 1.0952 1.4142 1.0954 1.4162 1.0954 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A84 A85 A86 A87 A88 A89 A90 A91 7 4 4 5 3 3 3 8 8 9 3 3 3 10 10 11 3 3 3 7 7 24 1 1 1 6 6 26 4 4 4 28 28 29 4 4 4 31 31 32 5 5 5 34 34 35 5 5 5 37 37 38 1 1 1 13 13 14 12 12 12 15 15 41 2 2 12 13 13 13 43 43 44 14 14 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 12 5 6 6 8 9 22 9 22 22 10 11 23 11 23 23 7 24 25 24 25 25 6 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 13 14 40 14 40 40 15 41 42 41 42 42 12 16 16 43 44 45 44 45 45 17 18 18 19 46 46 20 47 47 21 48 48 21 49 49 20 50 50 114.6566 115.5485 117.1264 115.4874 115.5002 111.9324 105.3976 110.3913 106.9366 105.982 111.2032 111.2581 111.1928 109.1005 107.002 106.8935 117.0872 108.9447 108.9781 109.2487 105.9541 106.0602 105.6961 109.2347 110.184 112.546 110.0948 109.0385 110.2494 111.3619 111.4648 107.7049 107.7206 108.1858 110.4402 109.579 112.4525 108.4296 108.5854 107.2253 109.449 110.0844 113.0289 108.4778 107.1136 108.552 113.0582 109.1905 110.1868 107.0607 108.9257 108.2686 106.2266 112.0296 109.686 110.3932 109.5005 108.9596 112.0819 109.6162 107.1483 110.4294 110.1381 107.2604 120.5073 120.5333 118.9523 111.2897 110.1337 110.7883 108.1697 107.8459 108.5146 123.2948 117.8252 118.8771 120.383 120.7619 118.8534 120.7069 117.934 121.3592 120.1981 119.8551 119.9465 119.9924 119.9987 120.0089 119.8423 120.035 120.1226 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 12 12 12 7 7 7 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 9 9 9 22 22 22 3 3 3 8 8 8 22 22 22 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 3 3 3 24 24 24 25 25 25 1 1 1 14 14 14 40 40 40 1 1 13 13 40 40 12 12 12 41 41 41 42 42 42 2 2 12 12 14 14 18 18 14 14 17 17 16 16 46 46 16 16 47 47 17 17 48 48 18 18 49 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 7 7 7 12 12 12 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 6 26 27 13 14 40 8 9 22 8 9 22 10 11 23 10 11 23 7 24 25 7 24 25 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 1 26 27 1 26 27 1 26 27 15 41 42 15 41 42 15 41 42 2 16 2 16 2 16 43 44 45 43 44 45 43 44 45 17 18 17 18 19 46 19 46 20 47 20 47 21 48 21 48 21 49 21 49 20 50 20 50 19 50 19 170.5624 -68.1138 51.6457 170.8968 -68.4887 52.6435 -63.0708 169.4689 54.7126 78.2618 -49.1985 -163.9548 -51.8372 -173.6764 67.2934 166.1892 44.35 -74.6802 -79.7887 44.7556 160.0549 61.5672 -173.8885 -58.5893 171.3754 -69.1294 51.7939 -60.3964 59.0987 180.0221 54.4545 173.9497 -65.127 -47.1754 -166.5584 74.2941 -177.3265 63.2905 -55.857 67.2219 -52.161 -171.3085 -173.0754 -53.9322 67.6368 -49.9896 69.1535 -169.2775 65.3171 -175.5397 -53.9708 -67.2475 173.6891 54.8987 169.6995 50.636 -68.1543 54.3229 -64.7405 176.4692 -163.3281 77.5165 -44.3522 72.281 -46.8745 -168.7432 -41.5846 -160.7401 77.3912 -64.509 172.5017 56.4218 173.8252 50.836 -65.2439 53.8668 -69.1225 174.7977 -14.8499 166.111 103.316 -75.7231 -136.4003 44.5606 -63.5543 56.4004 176.4628 58.9744 178.9291 -61.0085 177.258 -62.7873 57.2752 173.1103 -6.2591 -7.8509 172.7797 -179.3911 0.1185 -0.028 179.4816 179.5516 -0.3926 0.1535 -179.7907 -0.0828 179.7341 -179.6017 0.2153 -0.1677 179.8762 179.7746 -0.1816 0.0699 179.9851 -179.7469 0.1684 0.0548 -179.8604 -179.989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 262.19809999999984 AuxInfo=1/0/N:15,8,9,10,11,13,21,19,20,17,18,6,7,4,5,16,12,14,3,2,1/E:(2,3,4,5)(8,9)(10,11)(14,15)/CRV:7.3,8.3,9.3,10.3,11.3,16.3,18.3,20.1/rA:50OO1NCCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s6;s4;s4;s5;s5;s1;s12;s2s12;s13;s14;s16;s16;s17;s18;s19s20;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s13;s15;s15;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.905573 0.000000 3.677852 5.399704 0.000000 4.174528 6.102967 1.465087 0.000000 4.167260 5.056564 1.464849 2.402683 0.000000 2.390718 4.486824 1.455307 2.402589 2.402553 0.000000 1.420174 3.377406 2.447703 2.898668 2.872784 1.520234 0.000000 3.746887 5.407359 2.454648 1.526046 2.896192 2.871806 2.499791 0.000000 4.515246 6.944918 2.441584 1.525369 3.746938 2.880767 3.569122 2.515518 0.000000 5.627853 6.419969 2.454520 2.837819 1.526135 3.754065 4.269500 3.486510 4.199622 0.000000 4.403049 4.830820 2.441394 3.749243 1.525426 2.830008 3.440028 4.281864 4.879991 2.515577 0.000000 1.424211 2.407305 4.795970 5.082313 5.063233 3.680625 2.350071 4.256639 5.512660 6.456129 5.368227 0.000000 2.394559 2.964138 6.060405 6.422244 6.417796 4.779172 3.683217 5.696594 6.646570 7.866424 6.526738 1.529498 0.000000 2.383137 1.230317 5.036154 5.467360 4.851103 4.155836 2.780899 4.562437 6.252586 6.179306 5.000037 1.525958 2.519930 0.000000 2.937013 4.415423 6.419568 6.631584 7.080036 5.087456 4.239233 6.033099 6.502924 8.502727 7.300943 2.532206 1.523093 3.881814 0.000000 3.519956 2.348301 5.437189 5.604598 5.041802 4.896033 3.448662 4.430332 6.563458 6.120547 5.452083 2.612682 3.713296 1.493238 4.971439 0.000000 4.094528 3.521689 6.096512 5.954446 5.887928 5.582814 4.077548 4.581049 6.754372 6.864685 6.533412 2.985736 3.951527 2.467494 4.967223 1.375871 0.000000 4.436891 2.811945 5.605317 5.870650 4.857245 5.332799 4.072210 4.793501 7.057384 5.737565 5.166138 3.802048 4.926735 2.467654 6.246142 1.375752 2.416083 0.000000 5.375706 4.690861 6.852545 6.537676 6.503609 6.579680 5.135895 5.073681 7.430284 7.233022 7.277779 4.356588 5.331620 3.746449 6.288649 2.382225 1.394747 2.789781 0.000000 5.640925 4.184435 6.419630 6.461590 5.587862 6.369066 5.131778 5.266410 7.706892 6.173716 6.080461 4.951887 6.089701 3.746600 7.340860 2.382160 2.789679 1.394856 2.415945 0.000000 6.035469 4.955690 6.998647 6.774277 6.369987 6.927654 5.588650 5.396076 7.880214 6.914736 7.078928 5.175328 6.257958 4.243933 7.359043 2.750694 2.415907 2.416091 1.394826 1.394935 0.000000 5.228988 6.951659 2.119890 1.094802 2.665067 3.362068 3.900996 2.165599 2.089689 2.458347 4.072659 6.089493 7.471126 6.343676 7.714517 6.322314 6.657829 6.413735 7.066890 6.837566 7.152273 0.000000 3.901870 4.398869 2.175625 2.745892 1.092152 2.752669 2.602025 2.620471 4.182983 2.087341 2.100841 4.520488 5.954627 4.104231 6.766154 4.080083 4.931310 3.815560 5.477221 4.499145 5.288049 3.089449 0.000000 2.606442 5.166545 2.129121 2.696132 3.375389 1.096364 2.157556 3.286673 2.542844 4.578480 3.813795 3.951451 4.841844 4.760850 4.813180 5.591735 6.114954 6.203499 7.161915 7.237795 7.667541 3.691048 3.783551 0.000000 2.619576 4.325605 2.128602 3.373586 2.716733 1.096386 2.159428 3.902627 3.833675 4.120891 2.507116 3.961445 4.859002 4.296460 5.258378 5.235921 6.104778 5.586993 7.176301 6.741483 7.455923 4.221802 3.159431 1.691189 0.000000 1.844245 3.956120 2.874776 2.770750 3.457077 2.195414 1.066689 1.987707 3.261379 4.654801 4.318918 2.378406 3.746759 3.070569 4.101861 3.465479 3.725542 4.262583 4.706989 5.142629 5.332934 3.782292 3.100325 2.495306 3.064230 0.000000 2.050549 2.812220 2.735357 3.309261 2.563448 2.179377 1.086060 2.763354 4.312846 3.946839 3.015313 2.569264 3.979110 2.346077 4.850937 2.811969 3.704547 3.156629 4.672686 4.251566 4.900126 4.140574 1.975931 3.076737 2.557373 1.817529 0.000000 4.811532 6.279697 3.254119 2.070941 3.512353 3.920291 3.582105 1.106552 2.977555 3.663354 5.000892 5.182622 6.632354 5.392035 6.957899 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4.733223 2.508071 4.985781 3.596347 5.287797 3.739946 6.215553 5.677255 4.745189 5.936538 6.788829 6.366850 2.345591 3.099880 3.664971 1.776252 0.000000 4.601887 4.546840 2.734847 4.121280 2.191351 3.081551 4.047490 5.150659 5.019895 2.832682 1.106065 5.696103 6.612700 5.526835 7.342647 6.872625 8.030222 7.201702 9.267446 8.558097 9.504736 4.224620 3.088818 3.887289 2.476888 4.996966 3.853890 6.087755 5.523428 4.997490 4.733458 5.952674 5.449651 3.083208 2.704299 3.882118 1.798135 1.791946 0.000000 2.110493 3.240300 5.255858 5.815962 5.656245 4.132016 2.678404 5.440086 6.166855 7.153477 5.764919 1.115378 2.192131 2.185530 2.764306 2.802423 2.757879 4.190125 4.113921 5.183314 5.155294 6.852591 5.203616 4.416227 4.444019 2.547366 2.922413 6.322172 4.541371 5.540507 6.680833 6.997545 5.435412 7.646562 7.748766 7.430159 4.901967 6.456238 6.398318 0.000000 3.368426 3.707797 7.092907 7.952313 7.388530 5.778143 4.623087 7.844734 8.214712 8.933422 6.994069 2.186525 1.105836 2.711839 2.188802 2.928927 2.866325 4.079136 3.976611 4.921339 4.881697 8.957763 7.088983 6.021531 5.627037 4.879225 4.825445 8.789306 7.018339 7.915405 8.488832 9.152483 7.475797 9.302218 9.412758 9.431734 5.938190 7.596614 7.456893 2.583784 0.000000 2.579078 3.258396 6.157290 7.207480 6.507686 4.780043 4.018622 7.441701 7.419643 8.030007 5.910978 2.154443 1.106142 2.791439 2.185313 3.725275 4.212382 4.720357 5.458497 5.857029 6.172994 8.151708 6.460408 5.006789 4.366574 4.587102 4.352814 8.450027 6.767359 7.574576 7.487593 8.448164 6.789621 8.428210 8.343413 8.664729 4.869130 6.596214 6.167556 3.081738 1.781099 0.000000 3.431800 5.257579 6.869886 7.350876 7.627966 5.502595 4.490844 7.215722 7.181102 9.126753 7.639457 2.862776 2.200614 4.246256 1.107037 4.738468 4.302354 6.119346 5.422092 6.950555 6.656886 8.445162 7.424494 5.304183 5.678974 4.284328 5.154538 7.972001 6.240453 7.612080 7.511646 7.974943 6.224793 9.756639 9.510928 9.436657 6.758629 8.479561 7.994631 2.608781 2.542512 3.112366 0.000000 2.592953 4.905622 5.830702 6.467812 6.711723 4.374478 3.793038 6.703236 6.190556 8.178415 6.603307 2.786425 2.182629 4.254250 1.102633 5.234617 5.268210 6.533368 6.565757 7.616086 7.633121 7.516081 6.758689 4.049581 4.372995 3.873984 4.646816 7.525550 5.884705 7.184884 6.297845 7.091555 5.316276 8.862794 8.390628 8.601366 5.785376 7.539391 6.753291 3.048862 3.100866 2.543154 1.789583 0.000000 3.915494 5.532891 7.475275 8.192770 8.202886 6.008892 5.273411 8.341815 7.978207 9.713500 7.910555 3.526264 2.192758 4.735155 1.105030 5.351194 5.177411 6.573481 6.272283 7.463908 7.335732 9.240340 8.170332 5.794759 5.867773 5.390201 5.941445 9.180345 7.477236 8.731500 8.078976 8.873557 7.095652 10.300167 9.965137 10.191344 6.970697 8.744978 8.088001 3.801745 2.546847 2.518903 1.787850 1.791846 0.000000 4.081413 4.076814 7.202443 7.744540 7.361855 6.176049 4.672567 7.145342 8.199317 8.819112 7.363110 2.696001 3.034812 2.827354 3.769561 2.194864 1.095105 3.451076 2.164050 3.923806 3.433313 8.739031 6.724337 6.536740 6.405306 4.519616 4.598681 7.959352 6.235764 7.066011 8.775792 8.965544 7.466644 9.148594 9.531528 9.071587 6.431396 7.850895 8.106817 2.126880 2.532517 3.976004 3.369773 4.528425 4.478273 0.000000 5.036103 2.450727 7.015402 8.062724 6.343094 6.417722 5.338627 7.779552 9.085475 7.561311 5.693489 4.202606 4.855236 2.663458 6.361178 2.164005 3.431947 1.095227 3.918738 2.187925 3.447815 8.717044 5.717393 7.309730 6.173727 5.930669 4.552926 8.790719 7.389750 7.221213 9.447138 9.995189 8.820720 7.373635 8.318759 8.127982 4.804126 5.589656 6.530570 4.676152 4.591231 4.840835 6.675439 6.816203 6.978681 4.344886 0.000000 6.501533 5.837064 9.395295 9.883576 9.340854 8.509070 6.976669 9.081168 10.464010 10.702343 9.319835 5.091829 5.271435 4.749030 6.013410 3.450219 2.175173 3.919208 1.095427 3.442120 2.178679 10.813788 8.546690 8.952171 8.730416 6.792182 6.691010 9.809109 8.211808 8.832430 11.118506 11.156209 9.767483 10.874788 11.529041 10.896192 8.406342 9.608080 10.167101 4.579724 4.450851 6.085266 5.530918 6.898584 6.493818 2.485212 5.014134 0.000000 7.171063 4.874542 9.287249 10.168143 8.594830 8.720513 7.471414 9.618520 11.205662 9.725414 8.100594 6.054334 6.517310 4.681408 7.924718 3.451141 3.924304 2.173645 3.442226 1.095421 2.181130 10.829567 7.811406 9.565502 8.597164 7.832682 6.691561 10.524301 9.148368 8.986399 11.690743 12.032362 10.870571 9.462620 10.583053 10.156256 7.272194 7.902381 8.996384 6.214903 5.891752 6.709225 8.009165 8.603257 8.437853 5.019212 2.525691 4.347673 0.000000 7.733627 6.147142 10.281473 10.937643 9.866099 9.569674 8.113981 10.168046 11.786077 11.101010 9.634652 6.381899 6.672340 5.442519 7.781534 3.938128 3.441682 3.438832 2.179902 2.182629 1.095756 11.732959 9.009000 10.234857 9.638601 8.169443 7.533079 10.959690 9.486724 9.675294 12.398847 12.526335 11.261851 11.021649 11.992437 11.376843 8.755802 9.643223 10.548757 6.172903 5.833170 7.194668 7.553174 8.629801 8.236022 4.334151 4.357181 2.509505 2.513967 0.000000 0.4551720 0.1394693 0.1244855 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= 263 263 263 263 263 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 17020 NPrTT= 84783 LenC2= 14622 LenP2D= 44834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 9.93D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 261 261 261 261 261 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -906.672423122374 -906.852605693115 -0.180182570742 -907.056212021814 -0.203606328699 -904.361863606857 2.694348414957 -906.809615381486 -2.447751774629 -907.153200941249 -0.343585559763 -907.169958811084 -0.016757869836 -907.171216653755 -0.001257842671 -907.171513459263 -0.000296805508 -907.171516937924 -0.000003478661 -907.171629375333 -0.000112437409 -907.171629586056 -0.000000210723 -907.171629799351 -0.000000213295 -907.171629901539 -0.000000102188 -907.171629909037 -0.000000007497 -907.171629909798 -0.000000000761 -907.171629909866 -0.000000000068 -907.171629909906 -0.000000000040 -907.171629910 18 9.044141189505e+02 -5.747135696939e+03 2.117915232871e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644839. IVT= 237338 IEndB= 237338 NGot= 939524096 MDV= 289611678 LenX= 289611678 LenY= 289539413 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.80471069e-01 9.81713560e-01 -1.46571002e+00 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 8 8 7 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 1 1 1 1 1 1 1 1 1 0.000705455 -0.053205844 0.040473138 0.005512043 -0.010180466 0.048064368 0.012049992 0.005103924 0.008622547 0.000799844 -0.023144110 -0.000860040 0.020056345 0.011380223 0.021218004 -0.003407823 -0.016267302 0.001884689 -0.005530801 -0.031573005 0.003517333 0.006000767 0.053876384 -0.068589367 0.004183557 -0.001312939 -0.013592640 0.005185702 0.010159169 0.004269504 0.000245447 0.005021679 0.012520871 -0.010921702 -0.014332946 0.008022734 0.001445073 -0.004158298 0.001759869 -0.016004363 0.013681157 -0.028812468 0.001003546 -0.003382962 -0.002501791 0.017995971 -0.042393502 0.011176994 -0.013852717 0.005682984 -0.027511602 0.001289144 0.027930468 0.012996919 -0.007804179 -0.000258019 -0.012631345 0.002227803 0.010486287 0.008775912 -0.004426097 0.010873574 -0.006574101 0.001166131 0.005145494 0.007512668 -0.015517953 0.000319530 -0.006289841 0.001693180 0.000147795 -0.008671999 -0.001753637 0.005606824 0.006724406 0.007892798 0.022752790 -0.015245367 -0.001294610 0.014217421 0.002119140 0.002013711 0.009732637 -0.009224523 -0.004965726 -0.006228135 0.008154999 -0.001310887 -0.009208985 0.008150632 0.003965414 -0.000527909 0.004555391 0.000847160 0.001703978 -0.007004424 -0.003789959 -0.004855813 0.001473634 -0.002335635 0.003261056 0.005020751 0.005577206 -0.003124121 -0.000932908 -0.000212109 0.001709952 -0.006306226 -0.003480393 -0.005277359 0.001172477 -0.001175614 0.006025620 0.002530030 0.005090646 -0.003531569 -0.000928800 -0.003720954 0.006709134 -0.012587044 -0.007285709 0.002903417 -0.000391305 0.000652293 0.004861046 0.006464085 -0.000455705 0.000165411 -0.008396877 0.005605491 0.000442382 0.000645337 -0.003400847 -0.006358210 0.000304874 0.001993508 -0.007216509 -0.000837253 0.002076752 -0.005089987 0.005527736 -0.003070362 0.000243754 -0.005802499 0.000505013 0.005856626 0.002947383 -0.002062208 0.005627274 -0.002914008 0.068589367 0.013610892 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -907.257469689625 -907.257535425571 -0.000065735946 -907.257534190000 0.000001235571 -907.257672793651 -0.000138603651 -907.257673021046 -0.000000227395 -907.257673122472 -0.000000101426 -907.257673367673 -0.000000245202 -907.257673413036 -0.000000045362 -907.257673413900 -0.000000000864 -907.257673413994 -0.000000000094 -907.257673413999 -0.000000000005 -907.257673414 11 9.024947010988e+02 -5.529985817173e+03 2.010847685245e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644839. IVT= 237338 IEndB= 237338 NGot= 939524096 MDV= 289611678 LenX= 289611678 LenY= 289539413 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|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|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13238 0.85934 0.94037 0.93899 0.94495 1.16630 1.30166 0.17179 0.38208 0.44432 1.13254 0.85913 0.97571 0.87297 1.17200 1.16423 1.02745 0.34909 0.38209 0.26903 1.15933 0.83102 0.82036 0.74842 1.06910 0.96260 0.99270 0.24286 0.10866 0.16963 1.17440 0.81415 0.73346 0.54157 0.88415 0.88557 0.80373 0.11000 0.04021 0.03119 1.17441 0.81419 0.73323 0.52493 0.88929 0.81928 0.85877 0.06794 0.04558 0.05367 1.17429 0.81416 0.72905 0.67194 0.82311 0.86525 0.95588 0.08189 0.13501 0.21886 1.17443 0.81410 0.74671 0.61885 0.82196 0.84754 0.91022 0.02843 0.13360 0.16893 1.17427 0.81431 0.72563 0.68647 0.90372 0.90652 0.89089 0.19376 0.21850 0.18674 1.17425 0.81428 0.72435 0.70511 0.91117 0.88050 0.91410 0.23016 0.15674 0.23300 1.17426 0.81427 0.72453 0.70123 0.88294 0.90636 0.91486 0.16339 0.22338 0.22823 1.17424 0.81426 0.72218 0.71680 0.92975 0.91936 0.86143 0.23356 0.22545 0.15091 1.17442 0.81394 0.73748 0.59368 0.74074 0.89038 0.92564 -0.01129 0.06000 0.11468 1.17429 0.81417 0.72592 0.63445 0.90617 0.83896 0.91363 0.17773 0.06015 0.17495 1.17465 0.81368 0.78940 0.39622 0.84874 0.82246 0.78198 0.07858 0.11711 0.10309 1.17425 0.81437 0.72519 0.68552 0.93566 0.87971 0.88983 0.24112 0.16697 0.17612 1.17437 0.81384 0.75275 0.47448 0.87133 0.85123 0.87929 -0.02622 0.03680 -0.12154 1.17440 0.81397 0.75354 0.56838 0.87830 0.84925 0.87877 0.09254 0.20146 0.14764 1.17441 0.81401 0.75601 0.55857 0.88666 0.82315 0.89253 0.11145 0.12980 0.20225 1.17441 0.81411 0.75465 0.52904 0.88131 0.83827 0.88743 0.10512 0.09957 0.16355 1.17441 0.81414 0.75513 0.53452 0.87719 0.85217 0.87676 0.05024 0.19399 0.09969 1.17445 0.81413 0.75949 0.53367 0.89232 0.83571 0.86388 0.16431 0.13987 0.04718 0.52126 0.25994 0.51633 0.31623 0.51871 0.24599 0.51438 0.23496 0.51746 0.29903 0.51708 0.25453 0.50968 0.28100 0.51275 0.28159 0.51230 0.26521 0.50916 0.25445 0.51079 0.27640 0.51215 0.28034 0.51069 0.27986 0.50794 0.26834 0.51420 0.27105 0.51079 0.21921 0.51116 0.28458 0.50854 0.27792 0.51360 0.30455 0.51461 0.26442 0.50984 0.25126 0.51111 0.29362 0.50797 0.23953 0.51077 0.27042 0.51726 0.24608 0.50961 0.21203 0.51540 0.25252 0.51514 0.24978 0.51516 0.24959 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 48 49 50 O O N 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 H H H H H H H H H -0.282178 -0.204215 -0.104686 -0.018433 0.018718 -0.469437 -0.264767 -0.700797 -0.743652 -0.733443 -0.747935 -0.039681 -0.420422 0.074105 -0.688738 0.293659 -0.358246 -0.348835 -0.247466 -0.228236 -0.225023 0.218799 0.167439 0.235305 0.250656 0.183510 0.228393 0.209328 0.205663 0.222485 0.236397 0.212807 0.207511 0.209454 0.223725 0.214746 0.269998 0.204259 0.213533 0.181845 0.220967 0.238903 0.195270 0.252500 0.218808 0.236651 0.278356 0.232079 0.235075 0.235248 0.00000 -1.29382207e+00 4.11194172e-01 -1.10186113e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2886 1.0452 -2.8007 4.4442 -113.7439 -127.4039 -129.3051 -1.8179 0.7607 3.6180 9.7404 -3.9196 -5.8208 -1.8179 0.7607 3.6180 -101.8531 -0.7785 11.0458 -24.2447 45.1550 -26.1981 -7.0800 -0.4947 20.0376 -9.2174 -8627.7816 -2161.5436 -1312.4694 -168.3054 277.6646 77.4556 -200.1720 232.3749 -205.6441 -1751.7684 -1657.4115 -568.1486 -40.6268 32.8860 26.0179 0 -907.2576734 7.009E-9 8.355E-6 7.2417383,-2.9141069,-4.3276315,-1.3515653,0.5655531,2.6899198 C01 [X(C18H29N1O2)] -1.2938221 0.4111942 -1.1018611 @ -0.000026545 -0.000010222 0.000013493 -0.000001397 -0.000002797 0.000001049 -0.000023714 0.000008279 0.000009433 0.000010692 -0.000005429 -0.000007496 0.000009613 -0.000008198 0.000005448 0.000019021 0.000002001 -0.000002502 0.000022946 0.000026066 -0.000022415 -0.000000237 0.000000950 0.000002779 -0.000006946 0.000003110 0.000009639 0.000002854 0.000009978 0.000001197 0.000004636 0.000000945 0.000002767 0.000021531 0.000005810 0.000026780 0.000008445 -0.000017835 -0.000010546 0.000013169 -0.000021745 -0.000023662 0.000000794 0.000015481 -0.000000811 -0.000016875 0.000007970 -0.000001852 0.000005706 -0.000002210 0.000001333 0.000004962 -0.000010645 0.000004830 -0.000004226 -0.000003018 -0.000000064 -0.000005450 -0.000003631 -0.000005866 -0.000001017 -0.000001919 0.000002603 -0.000010825 -0.000009561 0.000005180 -0.000010370 0.000009146 0.000000247 -0.000003780 -0.000000824 0.000005362 0.000003232 0.000000446 -0.000001407 -0.000002973 0.000003441 -0.000003729 -0.000006820 0.000001963 0.000009365 0.000003002 0.000011155 -0.000001995 0.000004440 -0.000001785 -0.000000367 -0.000004853 0.000007303 0.000005766 0.000003911 0.000004963 -0.000001595 0.000003392 0.000007053 -0.000008811 0.000008044 0.000006059 0.000002642 -0.000002579 -0.000001041 0.000007274 -0.000000452 0.000001842 0.000006640 -0.000007642 0.000003454 0.000003744 -0.000000627 -0.000002680 0.000000909 -0.000005148 0.000002352 -0.000000340 -0.000002388 0.000000400 0.000002740 -0.000007111 -0.000008500 -0.000010823 -0.000003671 0.000006849 -0.000008107 0.000000866 -0.000002105 -0.000001786 -0.000000161 -0.000003192 -0.000002820 0.000004584 -0.000002740 -0.000002310 0.000004500 -0.000006059 -0.000005691 0.000002854 -0.000005526 -0.000001932 -0.000002606 -0.000000728 -0.000000110 0.000000475 -0.000002445 -0.000003777 -0.000003039 -0.000006569 0.000002397 -0.000002217 -0.000005612 -0.000002804 262.19809999999984 AuxInfo=1/0/N:15,8,9,10,11,13,21,19,20,17,18,6,7,4,5,16,12,14,3,2,1/E:(2,3,4,5)(8,9)(10,11)(14,15)/CRV:7.3,8.3,9.3,10.3,11.3,16.3,18.3,20.1/rA:50OO1NCCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s6;s4;s4;s5;s5;s1;s12;s2s12;s13;s14;s16;s16;s17;s18;s19s20;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s13;s15;s15;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000026734 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C18H29NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.19809999999984 0 1 AuxInfo=1/0/N:15,8,9,10,11,13,21,19,20,17,18,6,7,4,5,16,12,14,3,2,1/E:(2,3,4,5)(8,9)(10,11)(14,15)/CRV:7.3,8.3,9.3,10.3,11.3,16.3,18.3,20.1/rA:50OO1NCCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s6;s4;s4;s5;s5;s1;s12;s2s12;s13;s14;s16;s16;s17;s18;s19s20;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s13;s15;s15;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3933.inp" -scrdir="/scratch/" chk=000026734-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000026734 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 16 16 14 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 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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 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| 0.000329 0.000083 0.068283 0.024464 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.907582e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1709.3857296493 268 620 268 80 80 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 50 50 50 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 0 0 0 262.19809999999984 AuxInfo=1/0/N:15,8,9,10,11,13,21,19,20,17,18,6,7,4,5,16,12,14,3,2,1/E:(2,3,4,5)(8,9)(10,11)(14,15)/CRV:7.3,8.3,9.3,10.3,11.3,16.3,18.3,20.1/rA:50OO1NCCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s6;s4;s4;s5;s5;s1;s12;s2s12;s13;s14;s16;s16;s17;s18;s19s20;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s13;s15;s15;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.769538 0.000000 3.771086 4.847137 0.000000 4.677195 6.006705 1.495284 0.000000 4.321554 4.467549 1.499162 2.533163 0.000000 2.413010 4.059884 1.479146 2.537845 2.518686 0.000000 1.474854 3.123459 2.586010 3.354384 3.158244 1.552057 0.000000 4.873263 6.010066 2.584213 1.560048 3.162687 3.321843 3.436833 0.000000 4.983068 6.878100 2.519493 1.544801 3.884093 2.977504 3.919219 2.549425 0.000000 5.852304 5.890405 2.514631 2.967924 1.548212 3.856876 4.647700 3.654083 4.329064 0.000000 4.209196 3.818866 2.515416 3.884583 1.548167 2.895344 3.498427 4.613097 5.013258 2.522387 0.000000 1.454920 2.449587 4.986857 5.809893 5.305944 3.759975 2.466241 5.694398 6.210463 6.847798 5.140044 0.000000 2.405068 3.392388 6.171459 7.046764 6.592528 4.798259 3.771710 7.076152 7.233879 8.139352 6.231234 1.551208 0.000000 2.493636 1.264872 5.309798 6.278230 5.183150 4.346801 3.079939 6.087094 6.997574 6.667984 4.804135 1.551717 2.547859 0.000000 2.951882 4.771061 6.534868 7.206736 7.258461 5.093969 4.243689 7.278437 7.068703 8.773692 7.082229 2.565586 1.541950 3.927687 0.000000 3.872089 2.408792 6.615804 7.460910 6.374882 5.748218 4.367484 7.030461 8.232274 7.786517 6.060123 2.633839 3.296058 1.505725 4.648740 0.000000 4.450711 3.708779 7.408352 8.060894 7.348390 6.475486 4.981822 7.462278 8.687558 8.770952 7.223991 3.047559 3.473834 2.577514 4.517939 1.422787 0.000000 4.998781 2.820291 7.331656 8.257749 6.815979 6.633380 5.371600 7.831235 9.194430 8.104093 6.342562 3.917562 4.513682 2.508092 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4.921776 2.112297 2.689225 3.447516 1.102358 2.179943 3.578853 2.502657 4.606096 3.895907 4.145663 4.975745 5.035371 4.932548 6.423389 6.991567 7.436765 8.373086 8.746503 9.163828 3.612468 3.913077 0.000000 2.443275 3.756283 2.113145 3.437547 2.759147 1.102922 2.136903 4.342425 3.860667 4.088753 2.515605 3.804331 4.635512 4.248245 5.070838 5.731647 6.610147 6.513040 7.979891 7.897821 8.548692 4.141340 3.328460 1.761911 0.000000 2.119180 3.939390 3.039019 3.308020 3.779497 2.228773 1.111563 3.021186 3.698660 5.137431 4.428300 2.794282 4.095804 3.613714 4.305651 4.671412 4.995487 5.790526 6.286991 6.934664 7.150741 4.373728 3.487144 2.481879 3.072257 0.000000 2.128186 2.523965 2.765695 3.623796 2.775187 2.194733 1.107581 3.509328 4.543592 4.267950 3.052042 2.682223 4.143070 2.696105 4.920699 3.879808 4.677918 4.678247 5.940452 5.940089 6.483384 4.462192 2.322882 3.091942 2.592968 1.807074 0.000000 5.882066 7.093474 3.515968 2.203087 4.103678 4.317825 4.480311 1.106683 2.801136 4.293749 5.607371 6.675311 8.032262 7.119392 8.122234 7.992349 8.324022 8.800967 9.376198 9.801967 10.067936 2.460117 3.894627 4.412352 5.351529 3.937948 4.593853 0.000000 4.238490 5.620291 2.947046 2.216362 3.672467 3.173288 2.899246 1.105489 2.807199 4.490488 4.942431 4.932405 6.283651 5.485273 6.400515 6.371780 6.653423 7.308402 7.774551 8.341673 8.552635 3.093213 3.320114 3.329664 4.249330 2.195290 3.129307 1.786329 0.000000 5.081874 5.682705 2.822436 2.217811 2.835456 3.677603 3.612355 1.105682 3.521366 3.241064 4.287137 5.756427 7.234002 5.863759 7.651307 6.699863 7.228224 7.332521 8.256556 8.348194 8.771967 2.548074 2.291310 4.209955 4.572814 3.362360 3.333787 1.786666 1.790979 0.000000 5.214306 7.135194 2.690499 2.190477 4.073665 3.084759 4.333804 3.514871 1.104538 4.439561 4.969937 6.564797 7.449225 7.363278 7.258459 8.700130 9.247081 9.637591 10.580544 10.921894 11.353849 2.519068 4.761230 2.494319 3.710888 4.336791 5.005134 3.825211 3.812756 4.376128 0.000000 5.992682 7.863973 3.455238 2.180162 4.675361 4.056212 4.882235 2.810667 1.105497 4.861469 5.929690 7.151157 8.197878 7.942405 7.960522 9.106273 9.484471 10.069986 10.721232 11.241422 11.542055 2.405117 5.052503 3.585837 4.957784 4.513753 5.449875 2.608816 3.183615 3.820896 1.792813 0.000000 4.412295 6.603764 2.929205 2.216883 4.358223 2.855093 3.509089 2.794485 1.105963 5.092830 5.372729 5.570296 6.504850 6.540389 6.190142 7.736904 8.056598 8.817447 9.348126 10.009944 10.251323 3.079898 4.666305 2.153854 3.801278 3.102701 4.315117 3.126169 2.598217 3.823661 1.794947 1.780279 0.000000 6.423615 5.981992 3.460473 4.024175 2.181216 4.665133 5.293451 4.522395 5.423486 1.105140 2.671281 7.289137 8.587622 6.878184 9.374441 7.893953 8.969688 8.016183 10.004977 9.159685 10.094619 3.563211 2.517636 5.521387 4.753580 5.860288 4.725192 5.158108 5.323990 3.906870 5.530602 5.948570 6.151533 0.000000 6.229323 6.497256 2.724785 3.189603 2.189831 4.047482 5.131564 4.235445 4.269532 1.105733 2.839765 7.368280 8.544293 7.308297 9.083025 8.532387 9.534841 8.895418 10.715028 10.149371 10.997529 2.567067 3.088316 4.634658 4.149623 5.668078 4.933203 4.797026 5.081663 4.058369 4.116636 4.790008 5.139517 1.794036 0.000000 6.331477 6.531111 2.875466 2.755240 2.225843 4.308916 4.989126 3.157836 4.143708 1.104385 3.504203 7.283228 8.651504 7.174707 9.201267 8.208782 9.074772 8.576445 10.150769 9.707626 10.443071 2.075255 2.495657 4.944805 4.772724 5.254252 4.638357 3.569703 4.145704 2.709960 4.443282 4.450971 4.967627 1.777444 1.794260 0.000000 3.366659 2.776890 2.873376 4.299946 2.225603 2.693750 2.933992 4.873420 5.314123 3.504322 1.103655 4.178217 5.212583 3.784947 6.165453 5.085971 6.275190 5.419586 7.485665 6.783307 7.708043 4.738023 2.496110 3.730457 2.165852 3.975842 2.459476 5.945312 4.959172 4.587434 5.325799 6.309149 5.452190 3.667886 3.885704 4.385137 0.000000 5.082952 4.124984 3.459365 4.691677 2.177836 3.963237 4.388547 5.269030 5.945179 2.672029 1.105142 5.831872 6.940489 5.228456 7.928686 6.321565 7.569290 6.361472 8.645353 7.609630 8.667151 4.733224 2.508072 4.985781 3.596348 5.287797 3.739946 6.215554 5.677255 4.745190 5.936538 6.788830 6.366850 2.345592 3.099880 3.664971 1.776252 0.000000 4.601887 4.546840 2.734847 4.121280 2.191350 3.081551 4.047489 5.150659 5.019895 2.832682 1.106064 5.696103 6.612699 5.526834 7.342646 6.872625 8.030222 7.201702 9.267446 8.558096 9.504736 4.224620 3.088817 3.887289 2.476888 4.996965 3.853889 6.087755 5.523428 4.997490 4.733458 5.952674 5.449651 3.083208 2.704299 3.882117 1.798135 1.791946 0.000000 2.110493 3.240300 5.255858 5.815963 5.656246 4.132016 2.678404 5.440087 6.166855 7.153477 5.764920 1.115377 2.192130 2.185530 2.764307 2.802423 2.757879 4.190124 4.113921 5.183313 5.155294 6.852591 5.203616 4.416227 4.444019 2.547366 2.922413 6.322173 4.541371 5.540507 6.680834 6.997546 5.435413 7.646563 7.748767 7.430159 4.901967 6.456238 6.398317 0.000000 3.368425 3.707796 7.092907 7.952313 7.388531 5.778143 4.623087 7.844735 8.214712 8.933421 6.994069 2.186525 1.105836 2.711840 2.188803 2.928926 2.866324 4.079136 3.976611 4.921338 4.881698 8.957763 7.088983 6.021530 5.627037 4.879226 4.825444 8.789306 7.018338 7.915405 8.488833 9.152483 7.475798 9.302218 9.412758 9.431733 5.938189 7.596613 7.456892 2.583784 0.000000 2.579079 3.258396 6.157290 7.207480 6.507687 4.780043 4.018622 7.441702 7.419643 8.030007 5.910978 2.154443 1.106143 2.791440 2.185314 3.725274 4.212382 4.720357 5.458497 5.857029 6.172995 8.151708 6.460408 5.006789 4.366574 4.587103 4.352814 8.450028 6.767359 7.574576 7.487594 8.448164 6.789621 8.428210 8.343413 8.664728 4.869129 6.596214 6.167555 3.081739 1.781099 0.000000 3.431800 5.257579 6.869886 7.350877 7.627967 5.502596 4.490845 7.215723 7.181102 9.126753 7.639458 2.862777 2.200615 4.246257 1.107037 4.738468 4.302355 6.119347 5.422092 6.950555 6.656887 8.445163 7.424495 5.304183 5.678975 4.284329 5.154539 7.972002 6.240453 7.612080 7.511646 7.974943 6.224794 9.756640 9.510929 9.436657 6.758629 8.479561 7.994631 2.608782 2.542512 3.112367 0.000000 2.592953 4.905622 5.830701 6.467813 6.711724 4.374479 3.793039 6.703237 6.190556 8.178415 6.603308 2.786425 2.182629 4.254250 1.102632 5.234617 5.268210 6.533369 6.565757 7.616086 7.633122 7.516082 6.758690 4.049580 4.372995 3.873985 4.646816 7.525551 5.884705 7.184884 6.297845 7.091555 5.316277 8.862795 8.390629 8.601365 5.785375 7.539391 6.753291 3.048863 3.100866 2.543154 1.789584 0.000000 3.915493 5.532890 7.475274 8.192770 8.202886 6.008892 5.273410 8.341816 7.978207 9.713500 7.910555 3.526264 2.192758 4.735155 1.105030 5.351194 5.177411 6.573481 6.272282 7.463907 7.335733 9.240340 8.170332 5.794759 5.867773 5.390201 5.941444 9.180345 7.477235 8.731499 8.078976 8.873556 7.095652 10.300167 9.965137 10.191343 6.970697 8.744977 8.088000 3.801745 2.546847 2.518903 1.787850 1.791845 0.000000 4.081413 4.076814 7.202442 7.744541 7.361855 6.176049 4.672568 7.145343 8.199318 8.819112 7.363111 2.696001 3.034812 2.827355 3.769561 2.194864 1.095106 3.451077 2.164050 3.923806 3.433314 8.739031 6.724337 6.536740 6.405307 4.519617 4.598681 7.959353 6.235764 7.066011 8.775792 8.965544 7.466644 9.148595 9.531528 9.071587 6.431396 7.850896 8.106817 2.126880 2.532517 3.976004 3.369773 4.528425 4.478273 0.000000 5.036103 2.450727 7.015402 8.062725 6.343094 6.417722 5.338627 7.779553 9.085476 7.561312 5.693490 4.202606 4.855236 2.663458 6.361179 2.164005 3.431947 1.095228 3.918738 2.187925 3.447816 8.717044 5.717394 7.309730 6.173727 5.930669 4.552926 8.790720 7.389750 7.221213 9.447138 9.995189 8.820720 7.373635 8.318759 8.127982 4.804126 5.589655 6.530570 4.676152 4.591230 4.840834 6.675440 6.816203 6.978680 4.344887 0.000000 6.501533 5.837064 9.395294 9.883577 9.340854 8.509071 6.976668 9.081168 10.464010 10.702342 9.319836 5.091828 5.271434 4.749031 6.013410 3.450219 2.175173 3.919208 1.095426 3.442121 2.178679 10.813788 8.546691 8.952171 8.730417 6.792182 6.691010 9.809109 8.211807 8.832430 11.118507 11.156209 9.767484 10.874789 11.529041 10.896192 8.406342 9.608080 10.167100 4.579724 4.450851 6.085266 5.530918 6.898584 6.493818 2.485212 5.014135 0.000000 7.171063 4.874542 9.287249 10.168143 8.594830 8.720513 7.471414 9.618519 11.205662 9.725414 8.100594 6.054334 6.517310 4.681408 7.924718 3.451141 3.924304 2.173645 3.442226 1.095421 2.181130 10.829567 7.811406 9.565502 8.597164 7.832682 6.691560 10.524301 9.148367 8.986398 11.690743 12.032362 10.870571 9.462620 10.583052 10.156255 7.272193 7.902380 8.996383 6.214902 5.891752 6.709224 8.009165 8.603257 8.437853 5.019213 2.525691 4.347674 0.000000 7.733627 6.147142 10.281473 10.937643 9.866099 9.569674 8.113981 10.168047 11.786077 11.101010 9.634653 6.381900 6.672340 5.442519 7.781535 3.938128 3.441682 3.438832 2.179902 2.182629 1.095756 11.732960 9.009000 10.234857 9.638602 8.169443 7.533079 10.959691 9.486724 9.675294 12.398848 12.526335 11.261851 11.021650 11.992437 11.376843 8.755802 9.643223 10.548757 6.172903 5.833170 7.194668 7.553174 8.629802 8.236022 4.334152 4.357182 2.509506 2.513967 0.000000 C18H29NO2 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 0 0 0 262.19809999999984 AuxInfo=1/0/N:15,8,9,10,11,13,21,19,20,17,18,6,7,4,5,16,12,14,3,2,1/E:(2,3,4,5)(8,9)(10,11)(14,15)/CRV:7.3,8.3,9.3,10.3,11.3,16.3,18.3,20.1/rA:50OO1NCCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s6;s4;s4;s5;s5;s1;s12;s2s12;s13;s14;s16;s16;s17;s18;s19s20;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s13;s15;s15;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4551720 0.1394693 0.1244855 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= 17020 NPrTT= 84783 LenC2= 14622 LenP2D= 44834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 9.93D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 261 261 261 261 261 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -906.789178703533 -906.954143377550 -0.164964674017 -907.100763366236 -0.146619988686 -904.287154437153 2.813608929083 -906.876200919786 -2.589046482633 -907.237668265224 -0.361467345438 -907.252775207228 -0.015106942004 -907.256965285013 -0.004190077784 -907.257513917754 -0.000548632741 -907.257518069965 -0.000004152211 -907.257636408075 -0.000118338110 -907.257636182169 0.000000225906 -907.257636858250 -0.000000676080 -907.257636950046 -0.000000091796 -907.257637004434 -0.000000054388 -907.257637010626 -0.000000006193 -907.257637010765 -0.000000000139 -907.257637010750 0.000000000015 -907.257637011 18 9.024947833396e+02 -5.529985787326e+03 2.010847637327e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645827. IVT= 238326 IEndB= 238326 NGot= 4160749568 MDV= 3510836162 LenX= 3510836162 LenY= 3510763897 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 4160748796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659422022. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 3.46D+02 9.41D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 9.71D+01 1.80D+00. 150 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 2.66D-01 7.22D-02. 150 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 5.31D-05 5.55D-04. 67 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 1.01D-08 1.05D-05. 3 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 1.28D-12 1.04D-07. 2 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 5.49D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 672 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.561 14.703 208.854 -19.609 13.390 173.635 390.807 22.396 354.989 -66.989 44.195 316.150 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3697.900S 2017-04-30T11:55:29.000+02:00 -18.75947 -18.75772 -13.96940 -9.99076 -9.95799 -9.93066 -9.92861 -9.92738 -9.92626 -9.92477 -9.92268 -9.92024 -9.91660 -9.91484 -9.90218 -9.90018 -9.88214 -9.87473 -9.87404 -9.87076 -9.86258 -0.95847 -0.92508 -0.81788 -0.79420 -0.72637 -0.70019 -0.69831 -0.69221 -0.67747 -0.64240 -0.61982 -0.60842 -0.59925 -0.57699 -0.56133 -0.54510 -0.53621 -0.51989 -0.50180 -0.47388 -0.46599 -0.44496 -0.43971 -0.43137 -0.41636 -0.40806 -0.39979 -0.39854 -0.39173 -0.38953 -0.37887 -0.37454 -0.37237 -0.36963 -0.35242 -0.34999 -0.34184 -0.33742 -0.33101 -0.32989 -0.32729 -0.32146 -0.31808 -0.31721 -0.31146 -0.30249 -0.30092 -0.29948 -0.29085 -0.28838 -0.28041 -0.27354 -0.26576 -0.26097 -0.24520 -0.24209 -0.21567 -0.19617 -0.14199 -0.10290 -0.05447 -0.01642 0.05471 0.07141 0.07685 0.08713 0.09540 0.10021 0.10143 0.10751 0.11150 0.11630 0.11954 0.12330 0.12551 0.12769 0.13119 0.13280 0.14036 0.14397 0.15179 0.15776 0.15998 0.16248 0.16412 0.16861 0.16955 0.17271 0.17465 0.17588 0.18922 0.19176 0.19223 0.19579 0.20059 0.20264 0.20410 0.20838 0.21350 0.21526 0.22321 0.22691 0.23066 0.23711 0.24337 0.24904 0.25876 0.26002 0.26591 0.26898 0.27156 0.27624 0.28304 0.28660 0.29304 0.29784 0.30746 0.31703 0.32488 0.32584 0.32916 0.33156 0.33645 0.34106 0.34300 0.35294 0.35564 0.35717 0.36078 0.37099 0.37956 0.38139 0.38334 0.39223 0.39277 0.39525 0.39762 0.40266 0.41349 0.41708 0.42738 0.43058 0.43235 0.44040 0.44409 0.45728 0.46346 0.46661 0.47914 0.49466 0.49953 0.50348 0.51111 0.52705 0.53483 0.54782 0.56346 0.58227 0.59100 0.60094 0.60566 0.62275 0.64919 0.66097 0.67266 0.71682 0.72098 0.72962 0.77282 0.79047 0.79765 0.81193 0.82816 0.85767 0.87828 0.88672 0.89146 0.91197 0.91800 0.92701 0.92978 0.94339 0.95165 0.96526 0.97558 0.98690 0.99930 1.01397 1.01839 1.03016 1.03876 1.05193 1.06351 1.07102 1.07762 1.09235 1.10147 1.11434 1.11620 1.11936 1.12578 1.13938 1.14506 1.16566 1.16967 1.17390 1.18073 1.20166 1.20626 1.21560 1.24423 1.26218 1.28513 1.29949 1.30854 1.30997 1.32259 1.34255 1.34824 1.38807 1.42445 1.46584 1.48048 1.59358 1.71911 1.82154 22.30031 22.48360 22.49715 22.53693 22.54266 22.56130 22.56831 22.59467 22.61845 22.64093 22.65575 22.65982 22.66297 22.66587 22.67059 22.68568 22.69665 22.76197 31.56017 41.55563 41.58448 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 48 49 50 O O N 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 H H H H H H H H H -0.282194 -0.204209 -0.104532 -0.018724 0.018515 -0.469838 -0.264920 -0.700538 -0.743503 -0.733350 -0.747666 -0.039432 -0.420423 0.073986 -0.688696 0.293483 -0.357986 -0.348717 -0.247494 -0.228203 -0.225012 0.218817 0.167497 0.235397 0.250790 0.183562 0.228468 0.209278 0.205615 0.222435 0.236386 0.212802 0.207492 0.209432 0.223717 0.214734 0.269973 0.204195 0.213468 0.181779 0.220942 0.238901 0.195247 0.252473 0.218803 0.236596 0.278286 0.232079 0.235056 0.235232 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 O O N C C C C C C C C C C C C C C C C C C -0.282194 -0.204209 -0.104532 0.200094 0.186013 0.016348 0.147110 -0.063208 -0.086823 -0.085468 -0.060029 0.142347 0.039420 0.073986 -0.022173 0.293483 -0.121390 -0.070431 -0.015415 0.006853 0.010219 0.00000 -1.23911092e+00 9.73464943e-02 1.22956243e+00 2.51560960e+02 1.47029722e+01 2.08853521e+02 -1.96087257e+01 1.33899883e+01 1.73635338e+02 -8.0333 -3.0411 -0.0003 0.0007 0.0008 4.4334 9.3123 21.7400 29.2235 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.2676 21.4302 29.1494 40.8200 54.0725 59.2369 71.2990 86.0903 97.0435 133.2405 148.0329 156.7582 162.4803 180.5239 195.6956 222.8876 223.2917 236.1071 259.3687 265.7694 273.8912 278.0610 316.0699 327.2073 337.4440 385.8049 399.9107 406.4755 418.9146 420.9024 434.6521 456.2579 458.6973 481.8881 514.4372 569.5321 613.6245 649.8137 672.5940 697.1983 702.6989 755.5102 773.3840 787.8038 822.6283 833.4140 858.6926 877.8701 889.5515 906.5627 921.2034 926.5730 936.3591 945.0515 947.8683 968.2975 973.6969 989.3913 990.5966 1010.5110 1017.7269 1020.0396 1028.3120 1050.5520 1060.4055 1085.1129 1096.1103 1098.9218 1113.3640 1129.4802 1131.3721 1151.1613 1173.0923 1174.1129 1181.0319 1190.5347 1215.3514 1218.2440 1238.7466 1245.2416 1276.1129 1307.5424 1311.0017 1318.9420 1324.4286 1328.8550 1332.4672 1337.0478 1343.8959 1363.5322 1368.2676 1380.4718 1381.7254 1385.1132 1385.8943 1389.5743 1393.7270 1435.0956 1458.1927 1458.9510 1462.2581 1467.8176 1469.2776 1471.6063 1474.1733 1477.8221 1478.6414 1483.3871 1486.9244 1488.0059 1491.5688 1510.2306 1566.3632 1595.1186 1611.1023 2830.6781 2907.6035 2943.9806 2970.3963 2977.6309 2979.0284 2979.7595 2982.4598 3002.3513 3005.0697 3015.5804 3031.9310 3054.7676 3062.4109 3067.8205 3072.3482 3074.4394 3075.9558 3079.2730 3083.5622 3084.7035 3085.7202 3089.5413 3102.9574 3129.2488 3138.3348 3149.5595 3158.4850 3169.4989 3.5299 4.5330 4.7608 3.4955 3.0409 3.0510 2.7684 2.7157 3.1864 3.6556 3.0563 2.6222 2.6837 3.1863 1.7809 1.3516 1.1280 1.7276 1.8242 1.5722 1.2153 3.0543 2.7702 2.3825 4.3168 2.8857 2.7852 2.9231 2.8408 2.2262 3.1410 2.8535 2.9856 4.0258 2.8022 2.7911 6.4259 5.2458 5.3218 1.6579 2.4551 1.5531 1.7113 1.5124 3.4833 2.2289 1.2493 2.3274 2.3092 1.3048 1.2310 2.2947 1.3179 1.4371 1.4527 1.9743 4.0433 6.1948 1.3860 1.3424 3.1201 3.8545 2.0434 2.0169 2.9834 1.5860 2.0339 2.4919 2.1485 2.0512 2.1896 1.9382 1.8245 1.0725 1.9128 1.1354 2.0124 2.5444 1.8899 1.4951 1.1718 1.2016 1.2357 1.2731 1.3136 1.3693 1.4510 1.3524 1.2764 1.2291 1.2359 1.2441 1.2237 1.2302 8.5874 1.2740 1.2005 2.2674 1.0738 1.0657 1.0526 1.0491 1.0447 1.0575 1.1203 1.9785 1.0477 1.0654 1.0493 1.0525 1.0541 1.0574 7.3885 6.7032 6.5611 1.0806 1.0809 1.0601 1.0347 1.0358 1.0354 1.0374 1.0362 1.0599 1.0833 1.0989 1.0614 1.0996 1.0992 1.0995 1.0997 1.1001 1.0990 1.0984 1.1000 1.1007 1.1000 1.1005 1.0997 1.0850 1.0879 1.0921 1.0960 1.1014 0.0001 0.0012 0.0024 0.0034 0.0052 0.0063 0.0083 0.0119 0.0177 0.0382 0.0395 0.0380 0.0417 0.0612 0.0402 0.0396 0.0331 0.0567 0.0723 0.0654 0.0537 0.1391 0.1631 0.1503 0.2896 0.2531 0.2624 0.2846 0.2937 0.2324 0.3496 0.3500 0.3701 0.5508 0.4369 0.5334 1.4256 1.3051 1.4184 0.4748 0.7142 0.5223 0.6031 0.5530 1.3888 0.9121 0.5428 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9.3110 3.4047 0.9125 4.3156 31.7973 6.3181 4.9052 1.6920 1.3212 3.9974 0.8244 8.1142 67.5821 4.1065 0.2251 0.4597 21.8106 68.4280 4.6203 7.3241 77.6707 9.5723 5.5467 77.7956 11.1725 7.5395 31.3794 9.3427 20.4058 2.2057 27.3412 9.4089 69.8607 46.4456 62.5617 29.7986 6.2724 3.4890 4.2149 10.2251 6.4851 14.5518 8.8123 7.2393 9.0734 18.2431 19.1682 13.2835 6.7898 20.0537 2.8785 7.7179 26.9015 18.5667 9.7977 4.3019 9.4154 3.0665 8.5297 1.1965 3.1686 0.7892 3.7992 3.5965 19.4199 18.5223 17.5861 6.2117 113.7607 40.4494 8.5030 77.0841 41.9901 58.8902 32.5122 26.8393 18.5446 39.9643 31.7723 20.3197 19.3985 17.4281 34.5691 13.4566 13.7101 47.7697 9.1465 52.0047 57.8509 75.9485 73.4131 17.8311 45.5043 8.7848 30.2668 0.4201 5.2158 16.2567 21.7370 23.1254 8 8 7 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 1 1 1 1 1 1 1 1 1 0.00 -0.01 -0.03 0.01 -0.04 0.04 0.01 0.03 0.02 -0.05 -0.05 0.07 0.02 0.04 -0.09 0.02 0.05 0.04 0.00 0.01 0.00 -0.10 -0.15 0.01 -0.06 -0.05 0.19 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