Gaussian 09 GINC-KIMIK2100 CBGUSER 000029992 EM64L-G09RevD.01 1-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 288.2154999999998 0 1 AuxInfo=1/0/N:13,14,21,22,11,12,9,10,23,19,20,7,8,17,18,5,6,16,15,4,3,2,1/E:(1,2)(3,4)(5,6)(10,11)(14,15)/CRV:9.3,10.3,11.3,14.3,15.3,18.3,19.3,22.1/rA:53OO1NNCCCCCCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;s6;s7;s8s9;s3;s3;s11;s12;s1s2s4;s4;s16;s16;s17;s18;s17;s18;s19s20;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s4;s19;s20;s21;s21;s21;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11817.inp" -scrdir="/scratch/" chk=000029992.chk nprocshared=8 mem=21GB #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 000029992 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 16 16 14 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 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 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 R51 R52 R53 R54 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 17 17 18 18 19 19 20 20 21 21 21 22 22 22 23 6 15 15 5 11 12 15 16 44 6 7 24 8 25 9 26 27 10 28 29 10 30 31 32 33 13 34 35 14 36 37 38 39 40 41 42 43 17 18 19 21 20 22 23 45 23 46 47 48 49 50 51 52 53 1.4281 1.3722 1.2251 1.4637 1.4622 1.4622 1.3814 1.4134 1.0169 1.5373 1.5352 1.0984 1.5318 1.0947 1.5283 1.0975 1.0941 1.5298 1.0979 1.0942 1.5264 1.0961 1.0971 1.096 1.0965 1.5192 1.0947 1.0955 1.5192 1.0943 1.0953 1.0974 1.0929 1.093 1.0956 1.0943 1.0962 1.3879 1.3877 1.3948 1.4945 1.3948 1.4945 1.3948 1.0868 1.3949 1.0868 1.0949 1.0955 1.0951 1.0949 1.0952 1.0956 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|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 A92 A93 A94 A95 A96 A97 A98 A99 A100 6 5 5 11 15 15 16 3 3 3 6 6 7 1 1 1 5 5 8 5 5 5 9 9 26 6 6 6 10 10 28 7 7 7 10 10 30 8 8 8 9 9 32 3 3 3 13 13 34 3 3 3 14 14 36 11 11 11 38 38 39 12 12 12 41 41 42 1 1 2 4 4 17 16 16 19 16 16 20 17 17 23 18 18 23 17 17 17 47 47 48 18 18 18 50 50 51 19 19 20 1 3 3 3 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 15 11 12 12 16 44 44 6 7 24 7 24 24 5 8 25 8 25 25 9 26 27 26 27 27 10 28 29 28 29 29 10 30 31 30 31 31 9 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 2 4 4 17 18 18 19 21 21 20 22 22 23 45 45 23 46 46 47 48 49 48 49 49 50 51 52 51 52 52 20 53 53 116.2634 110.4174 110.4257 110.4933 128.0134 116.8886 115.0961 110.4732 110.4153 110.8701 111.5134 108.0961 105.3425 109.8394 108.9299 109.3776 110.6602 112.1164 105.8024 111.0919 110.7116 112.4469 109.4774 105.5739 107.3345 111.9761 108.7367 112.7579 108.577 108.4434 106.1113 111.9587 109.6614 109.4168 109.5495 109.2879 106.8307 111.8176 109.4869 109.8303 109.4593 109.3957 106.717 111.1869 112.3864 111.269 110.793 109.2899 101.5098 111.1822 109.8846 114.5464 103.3862 110.8706 106.2577 108.0612 114.0073 114.1322 105.4651 105.3069 109.1301 111.94 112.5405 109.5298 109.0765 107.1107 106.3514 123.3249 108.9389 127.7362 119.4919 119.4975 121.0106 119.4942 121.7582 118.7476 119.4946 121.7606 118.7448 120.0027 120.9799 119.0174 120.002 120.9808 119.0172 110.4132 111.864 110.597 107.4469 109.3167 107.0802 110.393 110.6193 111.8478 109.3071 107.4925 107.0589 119.9959 120.0002 120.0038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 15 15 15 6 6 11 11 11 12 12 12 5 5 5 12 12 12 5 5 5 11 11 11 16 16 44 44 15 15 44 44 3 3 3 7 7 7 24 24 24 3 3 3 6 6 6 24 24 24 1 1 1 5 5 5 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 3 3 3 34 34 34 35 35 35 3 3 3 36 36 36 37 37 37 4 4 18 18 4 4 17 17 16 16 21 21 16 16 16 19 19 19 16 16 22 22 16 16 16 20 20 20 17 17 45 45 18 18 46 46 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 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 7 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 15 15 5 5 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 16 6 6 6 6 6 6 6 6 6 7 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 20 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 23 23 5 8 25 2 4 6 7 24 6 7 24 13 34 35 13 34 35 14 36 37 14 36 37 1 2 1 2 17 18 17 18 1 8 25 1 8 25 1 8 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 10 30 31 10 30 31 10 30 31 9 32 33 9 32 33 9 32 33 8 32 33 8 32 33 8 32 33 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 19 21 19 21 20 22 20 22 23 45 23 45 47 48 49 47 48 49 23 46 23 46 50 51 52 50 51 52 20 53 20 53 19 53 19 53 179.811 58.4604 -56.7411 30.0095 -150.0326 53.6798 177.5036 -66.1338 176.1768 -59.9995 56.3632 58.5861 -66.2627 -179.3359 -63.8712 171.28 58.2068 178.587 64.7465 -54.7566 -58.9605 -172.801 67.6959 -179.9941 -0.0386 0.5437 -179.5008 -90.0021 90.0309 89.4681 -90.4989 58.4266 178.7336 -63.4012 -64.7616 55.5454 173.4106 179.8971 -59.7959 58.0693 -178.7541 -56.89 63.1665 -55.5329 66.3312 -173.6124 61.4909 -176.645 -56.5886 66.1798 -173.8437 -56.4523 -54.6688 65.3077 -177.3009 -176.3296 -56.353 61.0383 54.4154 176.231 -66.8999 -68.1652 53.6505 170.5195 176.5793 -61.605 55.264 53.9511 175.4381 -67.692 -66.1188 55.3683 172.2381 179.0027 -59.5102 57.3596 -53.6864 -175.1893 68.2069 -175.5662 62.9309 -53.673 67.7033 -53.7997 -170.4035 176.4013 59.5119 -66.8322 -57.8591 -174.7485 58.9074 53.1819 -63.7076 169.9483 -45.9667 77.3093 -164.615 71.8847 -164.8393 -46.7637 -174.6172 -51.3412 66.7344 -179.9672 0.0253 -0.0007 179.9918 179.9766 -0.0512 0.0101 179.9823 -0.0087 -179.9512 179.9986 0.0561 65.0105 -175.3829 -56.1154 -114.9969 4.6096 123.8771 -0.0101 179.9407 -179.9831 -0.0323 -65.4882 55.6269 174.8719 114.4841 -124.4008 -5.1557 0.0086 -179.9779 179.9523 -0.0343 0.0008 179.9874 -179.951 0.0356 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 303 318 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 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 98476 LenC2= 16981 LenP2D= 52216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 5.60D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 303 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00271 0.00337 0.00469 0.00520 0.00535 0.00613 0.00633 0.00812 0.00842 0.01073 0.01392 0.01556 0.01646 0.01727 0.01769 0.02010 0.02015 0.02126 0.02144 0.02157 0.02158 0.02159 0.02175 0.02211 0.02463 0.03173 0.03787 0.03880 0.04001 0.04086 0.04268 0.04279 0.04842 0.04893 0.05120 0.05278 0.05368 0.05490 0.05546 0.05656 0.05709 0.05723 0.05768 0.05889 0.06598 0.06812 0.07048 0.07131 0.07247 0.07296 0.07318 0.07632 0.08036 0.08139 0.08160 0.08264 0.08618 0.09651 0.09757 0.10141 0.12071 0.12954 0.13016 0.13534 0.15300 0.15703 0.15839 0.15860 0.15960 0.15973 0.15987 0.15998 0.15999 0.16000 0.16008 0.16011 0.16032 0.16061 0.16105 0.16206 0.16268 0.17674 0.18099 0.20727 0.21893 0.22105 0.22330 0.23489 0.24560 0.24803 0.24960 0.25058 0.25390 0.25522 0.25896 0.26848 0.27204 0.27834 0.29239 0.29391 0.29527 0.30085 0.30498 0.31449 0.32742 0.33017 0.33332 0.33626 0.33755 0.33897 0.33969 0.33985 0.34043 0.34055 0.34098 0.34112 0.34132 0.34159 0.34168 0.34186 0.34200 0.34220 0.34229 0.34248 0.34266 0.34311 0.34333 0.34348 0.34459 0.34538 0.34612 0.34873 0.35137 0.35181 0.35199 0.35346 0.36920 0.37808 0.40540 0.41361 0.42708 0.42865 0.44548 0.44838 0.45398 0.46489 0.46828 0.48291 0.49084 0.50973 0.53750 0.91309 RFO step: Lambda=-2.06266517D-08. 1 2 3 0.00154519 0.00000104 0.00000000 0.00000063 0.00000011 0.00000011 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 R51 R52 R53 R54 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 A92 A93 A94 A95 A96 A97 A98 A99 A100 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 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 2.83100 2.66338 2.37544 2.82685 2.81098 2.81312 2.61798 2.71517 1.93251 2.92316 2.93931 2.12628 2.91594 2.08584 2.92532 2.08886 2.08704 2.91791 2.09619 2.08933 2.92140 2.09188 2.09859 2.09159 2.09291 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-0.00006 2.83118 2.66344 2.37546 2.82676 2.81088 2.81301 2.61794 2.71515 1.93252 2.92305 2.93931 2.12633 2.91590 2.08585 2.92533 2.08888 2.08704 2.91794 2.09619 2.08934 2.92138 2.09188 2.09860 2.09158 2.09292 2.93960 2.08433 2.08875 2.91159 2.08575 2.11845 2.08981 2.08875 2.08948 2.08743 2.08733 2.08945 2.69768 2.69358 2.67194 2.87035 2.67956 2.86271 2.66825 2.07160 2.66488 2.07171 2.08973 2.08403 2.09579 2.08814 2.09035 2.08487 2.07031 2.02486 2.03432 1.95039 1.97332 2.20204 2.00282 2.06773 1.99248 1.94585 1.92732 1.89970 1.81669 1.87416 1.87463 1.90026 1.87236 1.95226 1.95923 1.90243 1.94835 1.88029 1.92827 1.92808 1.90633 1.87091 1.95989 1.88259 1.89522 1.91619 1.94222 1.86429 1.94310 1.91480 1.90893 1.92476 1.90782 1.86262 1.93421 1.91686 1.90521 1.92992 1.90663 1.86971 2.04220 1.89227 1.87197 1.91101 1.89762 1.83779 1.98440 1.88139 1.95210 1.88110 1.90758 1.85089 1.91645 1.95054 1.95412 1.87986 1.87737 1.88245 1.92257 1.96543 1.91698 1.89024 1.89285 1.87377 2.17715 1.88108 2.22496 2.04992 2.11144 2.12085 2.07097 2.10714 2.10505 2.05708 2.13017 2.09572 2.10701 2.07989 2.09619 2.11936 2.07130 2.09236 1.94489 1.93295 1.95867 1.88699 1.86885 1.86775 1.93394 1.94194 1.93283 1.86189 1.89932 1.89176 2.09055 2.09634 2.09626 -2.63020 1.53587 -0.52049 0.03348 -3.10831 0.57384 2.73549 -1.46571 2.88010 -1.24144 0.84055 1.20117 -0.96947 -2.94594 -1.09453 3.01801 1.04154 2.92587 0.84171 -1.18635 -1.02082 -3.10498 1.15015 3.09415 -0.04765 0.11192 -3.02989 -2.18497 1.00338 0.79194 -2.30289 1.08793 -3.11111 -0.96609 -1.09833 0.98581 3.13084 -3.09278 -1.00864 1.13639 3.06750 -1.09591 0.94251 -1.00244 1.11733 -3.12744 0.95421 3.07398 -1.17078 1.09718 -3.07232 -1.05806 -0.97179 1.14189 -3.12703 3.13444 -1.03507 0.97920 0.99641 3.13192 -1.11379 -1.09543 1.04008 3.07755 3.13403 -1.01365 1.02382 0.93117 3.06865 -1.16947 -1.16310 0.97439 3.01945 3.05988 -1.08582 0.95924 -0.94039 -3.07026 1.15940 -3.07014 1.08317 -0.97035 1.17046 -0.95941 -3.01292 -3.12082 1.07740 -1.03668 -0.95968 -3.04465 1.12446 1.03962 -1.04535 3.12376 -0.90264 1.20945 -2.98646 1.18169 -2.98941 -0.90214 -3.09741 -0.98532 1.10196 -3.11308 0.03598 -0.01851 3.13055 3.12790 0.00889 0.03498 -3.08403 -0.00928 -3.13688 3.12486 -0.00274 0.89078 2.99207 -1.20500 -2.24320 -0.14191 1.94421 -0.02456 3.13626 3.09492 -0.02745 -1.33443 0.73400 2.83928 1.83023 -2.38452 -0.27924 0.01951 -3.13146 -3.13621 -0.00399 -0.00210 -3.13432 3.12004 -0.01218 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000005 0.006792 0.001545 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.369600e-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 R51 R52 R53 R54 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 17 17 18 18 19 19 20 20 21 21 21 22 22 22 23 6 15 15 5 11 12 15 16 44 6 7 24 8 25 9 26 27 10 28 29 10 30 31 32 33 13 34 35 14 36 37 38 39 40 41 42 43 17 18 19 21 20 22 23 45 23 46 47 48 49 50 51 52 53 1.4981 1.4094 1.257 1.4959 1.4875 1.4886 1.3854 1.4368 1.0226 1.5469 1.5554 1.1252 1.5431 1.1038 1.548 1.1054 1.1044 1.5441 1.1093 1.1056 1.5459 1.107 1.1105 1.1068 1.1075 1.5556 1.103 1.1053 1.5407 1.1037 1.121 1.1059 1.1053 1.1057 1.1046 1.1046 1.1057 1.4276 1.4254 1.4139 1.5189 1.418 1.5149 1.412 1.0962 1.4102 1.0963 1.1058 1.1028 1.109 1.105 1.1062 1.1033 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A92 A93 A94 A95 A96 A97 A98 A99 A100 6 5 5 11 15 15 16 3 3 3 6 6 7 1 1 1 5 5 8 5 5 5 9 9 26 6 6 6 10 10 28 7 7 7 10 10 30 8 8 8 9 9 32 3 3 3 13 13 34 3 3 3 14 14 36 11 11 11 38 38 39 12 12 12 41 41 42 1 1 2 4 4 17 16 16 19 16 16 20 17 17 23 18 18 23 17 17 17 47 47 48 18 18 18 50 50 51 19 19 20 1 3 3 3 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 15 11 12 12 16 44 44 6 7 24 7 24 24 5 8 25 8 25 25 9 26 27 26 27 27 10 28 29 28 29 29 10 30 31 30 31 31 9 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 2 4 4 17 18 18 19 21 21 20 22 22 23 45 45 23 46 46 47 48 49 48 49 49 50 51 52 51 52 52 20 53 53 116.0163 116.5502 111.7347 113.0673 126.1612 114.7565 118.4746 114.1636 111.4884 110.424 108.8403 104.0911 107.3849 107.4097 108.8818 107.2781 111.8461 112.2592 109.0025 111.6325 107.7309 110.4816 110.4737 109.2241 107.1955 112.2945 107.8594 108.5937 109.7898 111.2792 106.8163 111.3336 109.7114 109.3724 110.28 109.3074 106.721 110.8236 109.8289 109.1611 110.5733 109.2428 107.1252 117.0088 108.4144 107.2555 109.4956 108.7261 105.3005 113.7001 107.791 111.8427 107.782 109.2988 106.0498 109.8074 111.7553 111.9623 107.7094 107.5665 107.8548 110.1616 112.6101 109.8332 108.3017 108.4494 107.359 124.7408 107.7784 127.4807 117.4542 120.974 121.5161 118.6576 120.7292 120.6118 117.8622 122.0467 120.0785 120.7224 119.1694 120.1033 121.4295 118.6772 119.8842 111.432 110.7512 112.2241 108.1158 107.0783 107.0146 110.8045 111.2657 110.7466 106.6778 108.8205 108.3917 119.781 120.1105 120.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 15 15 15 6 6 11 11 11 12 12 12 5 5 5 12 12 12 5 5 5 11 11 11 16 16 44 44 15 15 44 44 3 3 3 7 7 7 24 24 24 3 3 3 6 6 6 24 24 24 1 1 1 5 5 5 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 3 3 3 34 34 34 35 35 35 3 3 3 36 36 36 37 37 37 4 4 18 18 4 4 17 17 16 16 21 21 16 16 16 19 19 19 16 16 22 22 16 16 16 20 20 20 17 17 45 45 18 18 46 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 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 7 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 6 6 6 15 15 5 5 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 16 6 6 6 6 6 6 6 6 6 7 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 20 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 23 5 8 25 2 4 6 7 24 6 7 24 13 34 35 13 34 35 14 36 37 14 36 37 1 2 1 2 17 18 17 18 1 8 25 1 8 25 1 8 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 10 30 31 10 30 31 10 30 31 9 32 33 9 32 33 9 32 33 8 32 33 8 32 33 8 32 33 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 19 21 19 21 20 22 20 22 23 45 23 45 47 48 49 47 48 49 23 46 23 46 50 51 52 50 51 52 20 53 20 53 19 53 19 -150.7228 87.9848 -29.8403 1.964 -178.0513 32.8951 156.7442 -83.9649 165.0177 -71.1331 48.1577 68.8113 -55.5567 -168.8004 -62.6973 172.9347 59.6909 167.7361 48.3207 -67.8751 -58.4136 -177.8289 65.9753 177.2866 -2.7293 6.4209 -173.595 -125.1609 57.5145 45.4 -131.9246 62.349 -178.2378 -55.3403 -62.9123 56.5009 179.3984 -177.1892 -57.7761 65.1215 175.7436 -62.8001 53.9915 -57.4471 64.0092 -179.1992 54.6632 176.1195 -67.0889 62.8486 -176.0495 -60.6399 -55.6934 65.4085 -179.1819 179.5781 -59.32 56.0896 57.085 179.4422 -63.8181 -62.7684 59.5889 176.3285 179.5605 -58.0823 58.6574 53.3518 175.8182 -67.009 -66.6348 55.8316 173.0044 175.3246 -62.2089 54.9638 -53.8684 -175.9007 66.4437 -175.897 62.0707 -55.5849 67.0728 -54.9595 -172.6151 -178.8057 61.7326 -59.3905 -54.9862 -174.448 64.429 59.5702 -59.8915 178.9854 -51.7383 69.278 -171.1322 67.6821 -171.3015 -51.7118 -177.4873 -56.471 63.1188 -178.3616 2.0696 -1.0524 179.3788 179.2121 0.4994 1.997 -176.7156 -0.5339 -179.7296 179.0354 -0.1603 51.0293 171.423 -69.05 -128.5311 -8.1374 111.3896 -1.4064 179.6952 177.3326 -1.5658 -76.475 42.0353 162.6636 104.8403 -136.6495 -16.0211 1.1139 -179.4224 -179.6979 -0.2342 -0.1156 -179.5793 178.7697 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 288.2154999999998 AuxInfo=1/0/N:13,14,21,22,11,12,9,10,23,19,20,7,8,17,18,5,6,16,15,4,3,2,1/E:(1,2)(3,4)(5,6)(10,11)(14,15)/CRV:9.3,10.3,11.3,14.3,15.3,18.3,19.3,22.1/rA:53OO1NNCCCCCCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;s6;s7;s8s9;s3;s3;s11;s12;s1s2s4;s4;s16;s16;s17;s18;s17;s18;s19s20;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s4;s19;s20;s21;s21;s21;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4883864 0.1317705 0.1161434 -9.94473 -9.93197 -9.91679 -9.90922 -9.90821 -9.90199 -9.90081 -9.89867 -9.89442 -9.89390 -9.88620 -9.88323 -9.88258 -9.88157 -9.88095 -9.87763 -9.87268 -9.87260 -1.02016 -0.93324 -0.86484 -0.84880 -0.78374 -0.74982 -0.71794 -0.69607 -0.68548 -0.68055 -0.67025 -0.64105 -0.63093 -0.61404 -0.58990 -0.56979 -0.55389 -0.53872 -0.52521 -0.52274 -0.51644 -0.49682 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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 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 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 -0.8329 -1.2369 1.9220 2.4326 -124.6356 -132.3299 -145.3604 1.0746 5.1532 0.7231 9.4730 1.7787 -11.2518 1.0746 5.1532 0.7231 89.7505 10.9615 16.4986 42.6755 4.4953 -3.9977 -1.6607 -3.7364 -5.3826 7.2264 -9331.0725 -2335.4488 -900.3133 63.8769 -80.5116 75.0034 -0.4471 -3.5919 -0.2501 -1936.3565 -1884.1247 -539.2321 3.6994 18.2173 12.0128 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2154999999998 AuxInfo=1/0/N:13,14,21,22,11,12,9,10,23,19,20,7,8,17,18,5,6,16,15,4,3,2,1/E:(1,2)(3,4)(5,6)(10,11)(14,15)/CRV:9.3,10.3,11.3,14.3,15.3,18.3,19.3,22.1/rA:53OO1NNCCCCCCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;s6;s7;s8s9;s3;s3;s11;s12;s1s2s4;s4;s16;s16;s17;s18;s17;s18;s19s20;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s4;s19;s20;s21;s21;s21;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4080021 0.1365740 0.1165375 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= 279 279 279 279 279 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 98476 LenC2= 16990 LenP2D= 51838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 5.99D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 279 279 279 279 279 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1000.04633676451 -1000.24598548412 -0.199648719612 -1000.44356384002 -0.197578355905 -998.984534989580 1.459028850445 -1000.45172279046 -1.467187800876 -1000.61517263344 -0.163449842981 -1000.61575715066 -0.000584517219 -1000.61631641329 -0.000559262639 -1000.61640084602 -0.000084432730 -1000.61640531921 -0.000004473181 -1000.61649438371 -0.000089064506 -1000.61649510455 -0.000000720843 -1000.61649497451 0.000000130040 -1000.61649552661 -0.000000552098 -1000.61649556300 -0.000000036383 -1000.61649556377 -0.000000000774 -1000.61649556405 -0.000000000280 -1000.61649556412 -0.000000000066 -1000.61649556 18 9.971626904308e+02 -6.453927719586e+03 2.394277094815e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902826066. IVT= 275016 IEndB= 275016 NGot= 2818572288 MDV= 1928067163 LenX= 1928067163 LenY= 1927982622 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.27681328e-01 -4.86614390e-01 7.56161842e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 8 8 7 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 1 1 1 1 1 1 1 1 1 1 -0.003847901 0.009199076 0.037062440 0.014922163 0.004266219 -0.046024317 0.003070285 0.002992761 0.004493859 -0.015194711 -0.001055996 0.013014434 0.014626699 -0.000058677 0.017939788 -0.011714472 -0.022846784 -0.022557259 0.004867965 -0.009028285 0.002999398 -0.003399604 -0.013213227 0.002689414 0.004092123 -0.002860103 0.000367982 0.000249234 -0.004361851 0.000917543 -0.001969913 0.010359449 -0.006185176 0.003784044 0.012760376 0.026429088 -0.004347352 0.014018036 -0.026899244 -0.013295561 0.007163984 0.000346620 0.011969748 0.001932047 0.028092359 -0.005211543 0.002769629 -0.009881529 0.007938100 -0.023823371 -0.002381412 0.006345348 0.024775765 0.001263030 0.011615406 -0.001106700 -0.000421093 0.011614314 0.001850992 -0.000253645 -0.002585751 -0.005601126 0.000428854 -0.003322179 0.005183398 0.001353178 0.010956008 0.000717950 -0.001473858 -0.005372858 -0.006679969 -0.011998581 -0.002491937 0.006415742 -0.004252094 0.003270297 0.005561573 0.001745692 -0.006783766 0.004748579 0.001690234 -0.005395460 -0.001389426 -0.005038665 0.004066028 0.006116175 -0.005471538 -0.000591078 -0.004290316 0.006044547 -0.005857758 -0.004069350 -0.004657650 0.003157360 -0.006713286 -0.002189019 0.005616929 0.002696698 0.004361019 0.007135163 -0.005326651 -0.000101246 -0.004711272 0.003119768 0.006498343 0.004304573 -0.007960687 0.002284094 -0.009315077 -0.006304888 -0.009016727 -0.001463062 0.003965540 -0.007068544 -0.005167310 -0.002299998 0.004645118 0.001721020 -0.006633121 -0.000272466 0.005927618 0.000812903 0.000545925 -0.001192738 0.005814739 -0.004387966 -0.005767882 -0.000046875 0.004328639 -0.009166823 -0.000730336 0.002527309 0.000853363 -0.006382548 -0.000494393 0.000325165 0.006436463 0.000461116 -0.007225608 -0.002085236 -0.003274335 0.004391829 -0.002546823 -0.000643275 -0.007486426 -0.002646581 0.003163564 -0.007377971 0.001712501 -0.002781533 -0.007703239 0.001397971 0.003060748 0.004228387 0.002940895 -0.000307498 0.006910083 0.000332981 -0.000721272 0.046024317 0.009198288 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1000.65401630962 -1000.65404397166 -0.000027662033 -1000.65404363441 0.000000337242 -1000.65404413028 -0.000000495868 -1000.65404413559 -0.000000005308 -1000.65404413979 -0.000000004198 -1000.65404413995 -0.000000000161 -1000.65404414000 -0.000000000048 -1000.65404413994 0.000000000051 -1000.65404414 9 9.954593531868e+02 -6.385890215944e+03 2.361322058440e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902826066. IVT= 275016 IEndB= 275016 NGot= 2818572288 MDV= 1928067163 LenX= 1928067163 LenY= 1927982622 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.790492 -18.742692 -14.033819 -13.977597 -10.041742 -9.952451 -9.943499 -9.926410 -9.916511 -9.913864 -9.911332 -9.908221 -9.900994 -9.899838 -9.898026 -9.897815 -9.893352 -9.888618 -9.888074 -9.882641 -9.879558 -9.878784 -9.877893 -1.000173 -0.920299 -0.861401 -0.826456 -0.772758 -0.744839 -0.709374 -0.687860 -0.677458 -0.674670 -0.665668 -0.635226 -0.627258 -0.610410 -0.579942 -0.565454 -0.549084 -0.536694 -0.531752 -0.515763 -0.504245 -0.493693 -0.469204 -0.460694 -0.441447 -0.427306 -0.417631 -0.412377 -0.408307 -0.403636 -0.389891 -0.385493 -0.379459 -0.375453 -0.373126 -0.368254 -0.360727 -0.357363 -0.356789 -0.356033 -0.355226 -0.342615 -0.336371 -0.331723 -0.327451 -0.325773 -0.312114 -0.310045 -0.307142 -0.302910 -0.301469 -0.299704 -0.297464 -0.291839 -0.285080 -0.275078 -0.270741 -0.256393 -0.248622 -0.238846 -0.224487 -0.210527 -0.199382 -0.150138 -0.038040 -0.028784 -0.000176 0.045606 0.065468 0.071049 0.087848 0.092220 0.094751 0.098119 0.099944 0.105021 0.109875 0.113870 0.117953 0.121539 0.125605 0.130258 0.135553 0.139599 0.141775 0.144793 0.150188 0.151083 0.154393 0.155801 0.158031 0.161571 0.167886 0.171829 0.173260 0.175132 0.176155 0.184155 0.187651 0.190252 0.192004 0.194330 0.199673 0.203109 0.205486 0.207155 0.211903 0.220838 0.223362 0.227268 0.233317 0.238480 0.240003 0.244434 0.247351 0.251644 0.252859 0.265286 0.269629 0.275032 0.281733 0.290189 0.298506 0.302780 0.305105 0.309494 0.314221 0.317075 0.319124 0.319940 0.326062 0.331200 0.348742 0.351112 0.353351 0.359058 0.368503 0.372643 0.376868 0.384429 0.386745 0.392976 0.399454 0.400588 0.401929 0.411385 0.415898 0.419913 0.425894 0.430192 0.432085 0.438235 0.439709 0.447136 0.452780 0.459567 0.474623 0.477342 0.483476 0.488895 0.504124 0.512842 0.518261 0.524117 0.535419 0.544740 0.550179 0.562871 0.569690 0.588278 0.599085 0.628686 0.638451 0.643133 0.656720 0.663440 0.688569 0.689533 0.704020 0.712680 0.733881 0.766419 0.787059 0.794220 0.807061 0.820540 0.826094 0.846411 0.866193 0.878185 0.895833 0.901734 0.914558 0.921843 0.937824 0.942547 0.944965 0.965638 0.968953 0.971894 0.982088 0.990361 1.013015 1.017593 1.036370 1.045921 1.054792 1.069920 1.076791 1.086085 1.089058 1.096296 1.099076 1.109057 1.117019 1.123561 1.131017 1.145700 1.146669 1.151008 1.164024 1.167523 1.178413 1.190810 1.205071 1.213208 1.247777 1.252667 1.259803 1.271506 1.289585 1.307889 1.312549 1.340123 1.366695 1.383322 1.409043 1.445863 1.458048 1.482985 1.507183 1.654685 1.757920 1.833124 22.312802 22.411123 22.465747 22.544888 22.558167 22.571879 22.597069 22.604634 22.621130 22.626412 22.647929 22.651041 22.661450 22.670306 22.687570 22.694553 22.698036 22.703310 22.798906 31.512242 31.588372 41.562398 41.572207 29.115682 29.117110 22.044935 22.049169 15.958573 15.958512 15.955636 15.958931 15.955280 15.955410 15.958707 15.958576 15.955675 15.955019 15.955991 15.954953 15.956609 15.958478 15.958123 15.956842 15.956968 15.955407 15.957313 2.399377 2.748392 1.999271 1.707824 1.550978 1.423615 1.492552 1.563912 1.451395 1.415885 1.516999 1.504145 1.515205 1.513542 1.581368 1.435928 1.416965 1.506685 1.464806 1.483042 1.515875 1.445189 1.332774 1.253968 1.266183 1.263511 1.228699 1.164361 1.174939 1.183066 1.806264 1.096201 1.175228 1.195976 1.319987 1.285772 1.134633 1.174823 1.163263 1.294302 1.168483 1.195547 1.288601 1.252751 1.115490 1.189476 1.532846 1.258807 1.432973 1.250120 1.277520 1.442687 1.291780 1.196215 1.160105 1.491249 1.317130 1.458982 1.628884 2.187691 2.427458 1.194814 1.569039 1.726228 1.591231 1.434778 2.288587 1.863368 1.465560 1.207008 1.170109 1.375177 1.176735 1.236839 1.378805 1.151883 1.175123 1.186981 1.193501 1.274947 1.423473 1.252506 1.277895 1.111354 1.359785 1.212266 1.189469 1.294918 1.185663 1.130275 1.171742 1.136808 1.133572 1.132041 1.123787 1.034459 1.242656 1.169394 1.390106 1.277719 1.503275 1.413133 1.412625 1.427871 1.597229 1.343205 1.401227 1.281401 1.585917 1.304466 1.212514 1.455782 1.469485 1.168984 1.636764 1.320747 1.541168 1.417359 1.456322 1.597864 1.666790 1.690035 1.554672 1.572652 1.403006 1.543212 1.740786 1.636891 1.472054 1.677219 1.546256 1.530566 1.698254 1.597696 1.886300 1.670497 1.677408 1.972937 2.367306 1.839981 1.902589 1.796132 2.015293 1.992998 1.647713 2.425926 1.895244 2.154413 2.185539 2.327210 2.054325 2.033247 1.774379 2.161881 2.184650 2.144973 2.085901 2.243192 2.044477 2.304626 2.066078 2.234897 2.236112 2.187847 1.912278 2.332847 2.073419 2.160400 2.166247 2.050724 2.123624 3.155701 2.049594 2.108179 2.486670 2.141506 2.121179 2.046528 2.568956 2.458151 1.937381 2.244013 2.263236 2.292417 2.416509 2.756990 2.676112 2.782371 2.829314 2.878966 2.835812 2.780859 2.904378 2.856692 2.925052 2.898474 2.879616 3.044823 3.049418 2.966566 2.980988 2.825217 2.886104 2.887479 2.946715 2.777215 2.776536 2.694874 2.795133 2.672556 2.772195 2.706208 2.707356 2.629237 2.667580 2.640863 2.773037 2.704033 2.664251 2.701009 2.800913 2.734455 2.717106 2.786519 2.801744 2.758319 2.660832 2.745559 2.857909 2.897300 2.870251 2.861894 2.837128 2.748086 2.865761 2.899469 3.201049 2.929436 3.179823 3.113923 3.723267 3.982029 5.150597 5.221565 57.410102 57.395194 57.415364 57.410254 57.410280 57.406588 57.410911 57.411218 57.410694 57.399138 57.393397 57.380259 57.371964 57.385235 57.395413 57.387230 57.390627 57.390565 57.383453 80.072843 80.070026 105.841599 105.845120 9.954593531868D+02 PT15184.300S Mon May 1 23:40:55 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13221 0.85944 0.93508 0.89675 1.00406 1.25367 1.22253 0.15960 0.44042 0.38229 1.13244 0.85924 0.97001 0.83758 1.29085 1.06947 1.05419 0.42084 0.38925 0.21031 1.15938 0.83075 0.83172 0.79460 1.04065 0.94280 1.04467 0.16487 0.08283 0.16143 1.15902 0.83119 0.81227 0.73033 0.96551 1.21770 0.97534 0.10697 0.49842 0.17712 1.17429 0.81397 0.72868 0.57576 0.89155 0.83044 0.89976 0.06905 -0.05593 0.05915 1.17434 0.81396 0.73829 0.60165 0.80445 0.88665 0.89147 -0.02753 0.07408 0.10121 1.17422 0.81414 0.72188 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280 281 282 283 284 285 286 287 288 289 290 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79049 -18.74269 -14.03382 -13.97760 -10.04174 -9.95245 -9.94350 -9.92641 -9.91651 -9.91386 -9.91133 -9.90822 -9.90099 -9.89984 -9.89803 -9.89781 -9.89335 -9.88862 -9.88807 -9.88264 -9.87956 -9.87878 -9.87789 -1.00017 -0.92030 -0.86140 -0.82646 -0.77276 -0.74484 -0.70937 -0.68786 -0.67746 -0.67467 -0.66567 -0.63523 -0.62726 -0.61041 -0.57994 -0.56545 -0.54908 -0.53669 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-0.06870 -0.24863 0.66823 2.50966 0.50088 0.28017 1.06892 2.01624 0.03015 0.17715 -0.49769 0.15848 -0.03257 -0.29263 -0.55929 -1.11991 0.66527 -0.37361 -0.19009 0.31414 -0.09550 -0.01488 2.78066 -0.50147 -0.52202 -1.09318 0.03457 -0.19477 0.08863 -0.04595 0.01829 0.00954 -0.01505 -0.13199 -0.00967 -0.02600 -0.00692 -0.00688 -0.04241 -0.05592 0.00574 -0.01811 0.01289 0.07355 -0.00269 -0.01660 -0.00004 -0.04547 -0.05044 0.00094 0.01556 -0.00577 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13236 0.85932 0.94134 0.92439 0.99434 1.25255 1.17566 0.20970 0.45279 0.38966 1.13251 0.85918 0.97158 0.85818 1.26749 1.08971 1.02988 0.42848 0.40053 0.22918 1.15938 0.83088 0.82314 0.79553 1.00470 0.88437 1.12141 0.14279 0.06180 0.30154 1.15908 0.83120 0.81547 0.74768 0.97834 1.16882 0.98800 0.14625 0.45592 0.18815 1.17438 0.81403 0.72772 0.58562 0.89119 0.81068 0.87919 0.05963 -0.03377 0.05768 1.17447 0.81389 0.74015 0.62786 0.74048 0.93675 0.85738 -0.02630 0.10343 0.09069 1.17428 0.81415 0.72299 0.63283 0.93252 0.84965 0.87896 0.22952 0.06874 0.15013 1.17427 0.81415 0.72189 0.65345 0.92992 0.84671 0.89118 0.24298 0.04816 0.15578 1.17430 0.81426 0.72216 0.62734 0.88115 0.87588 0.89679 0.13816 0.12368 0.14438 1.17429 0.81427 0.72303 0.62310 0.88827 0.89132 0.87846 0.13921 0.14040 0.11086 1.17432 0.81421 0.73003 0.65378 0.91135 0.86033 0.85942 0.16868 0.12577 0.11324 1.17433 0.81422 0.73157 0.61776 0.80903 0.91061 0.90790 0.09489 0.10333 0.14414 1.17425 0.81439 0.72537 0.67839 0.91007 0.91337 0.88170 0.20428 0.23412 0.15908 1.17424 0.81434 0.72460 0.69131 0.92182 0.88383 0.90227 0.23438 0.16346 0.21029 1.17451 0.81422 0.79892 0.15487 0.81981 0.78762 0.85900 0.10851 0.14046 0.08884 1.17435 0.81389 0.75296 0.40231 0.80079 0.91100 0.86350 -0.02913 0.00667 0.16826 1.17440 0.81393 0.75597 0.38593 0.91867 0.86322 0.79812 -0.14980 -0.06647 0.16715 1.17442 0.81390 0.75957 0.38606 0.91876 0.86747 0.78536 -0.10018 -0.11455 0.14653 1.17439 0.81407 0.75157 0.54979 0.91760 0.89600 0.80195 0.11285 0.16642 0.23597 1.17439 0.81406 0.75235 0.54782 0.90900 0.90569 0.79866 0.05190 0.21397 0.24279 1.17419 0.81430 0.72153 0.73208 0.93649 0.88229 0.91194 0.27731 0.17046 0.21267 1.17417 0.81428 0.72114 0.74011 0.90589 0.89725 0.93531 0.19648 0.20340 0.24233 1.17441 0.81414 0.75531 0.51837 0.93640 0.88494 0.78548 0.13032 0.03831 0.19555 0.51118 0.32781 0.51513 0.21670 0.51074 0.25659 0.51787 0.29075 0.51169 0.28285 0.51252 0.24986 0.51499 0.28414 0.51373 0.29322 0.51495 0.28697 0.51284 0.27850 0.51987 0.22904 0.51803 0.25762 0.51959 0.27541 0.51295 0.31090 0.50877 0.27024 0.51198 0.26935 0.51266 0.27011 0.50831 0.26109 0.51303 0.26984 0.51003 0.27865 0.48972 0.18381 0.51666 0.25121 0.51639 0.25148 0.50706 0.24874 0.51128 0.25374 0.50874 0.26595 0.50226 0.21452 0.50796 0.26811 0.51230 0.27038 0.51616 0.25865 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 51 52 53 O O N 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 H H H H H H H H H H -0.332111 -0.266725 -0.125532 -0.478914 0.033639 -0.058811 -0.453769 -0.478495 -0.398111 -0.383198 -0.411133 -0.307767 -0.695011 -0.720528 0.253237 0.135392 0.338870 0.362686 -0.420604 -0.410628 -0.833261 -0.830367 -0.233243 0.161012 0.268167 0.232664 0.191381 0.205464 0.237617 0.200870 0.193048 0.198077 0.208661 0.251096 0.224354 0.204996 0.176151 0.220983 0.218664 0.217230 0.230605 0.217129 0.211326 0.326470 0.232136 0.232135 0.244200 0.234982 0.225313 0.283220 0.223930 0.217319 0.225185 0.00000 -3.91641305e-01 -3.63581249e-01 6.29053794e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9955 -0.9241 1.5989 2.0980 -127.0045 -132.4864 -145.6363 -0.3057 5.4490 -3.4442 8.0378 2.5560 -10.5939 -0.3057 5.4490 -3.4442 97.5288 24.0353 19.5759 33.6740 3.0398 7.7477 11.2031 -2.2110 -7.3920 -19.4675 -8851.7010 -2817.8715 -1052.1937 -245.1488 113.7991 -220.2641 71.2304 161.7767 92.2580 -1965.1445 -1790.0473 -641.0592 -36.8768 32.1254 -81.8262 0 -1000.6540441 3.475E-9 1.012E-5 5.9759399,1.9003438,-7.8762837,-0.2272774,4.0512331,-2.5606534 C01 [X(C19H30N2O2)] -0.3916413 -0.3635812 0.6290538 @ 0.000026734 -0.000010200 0.000027221 0.000008259 0.000009209 -0.000012272 -0.000011122 -0.000001017 -0.000006067 -0.000001657 0.000012876 -0.000020284 0.000048613 0.000001237 0.000004710 -0.000060452 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-0.000007861 0.000003742 0.000001918 -0.000001953 0.000007010 0.000002385 0.000001788 0.000003953 0.000003912 0.000009442 -0.000006421 0.000001588 0.000001746 -0.000001742 0.000004083 0.000001652 0.000001737 0.000007885 0.000003431 -0.000001127 0.000002696 0.000004805 0.000000993 0.000005280 0.000001322 0.000002039 -0.000008878 0.000002920 -0.000003409 -0.000003393 0.000008029 -0.000002225 -0.000006847 0.000008487 -0.000001423 -0.000004503 -0.000000115 0.000000798 0.000000971 -0.000002006 0.000000441 0.000004668 0.000002254 -0.000000487 -0.000001264 -0.000002976 0.000002132 0.000000660 -0.000005626 -0.000000485 -0.000001740 -0.000001674 -0.000002189 0.000002900 0.000007271 -0.000003577 0.000002922 0.000009180 0.000001140 0.000001639 0.000006100 -0.000000451 0.000002285 -0.000002672 288.2154999999998 AuxInfo=1/0/N:13,14,21,22,11,12,9,10,23,19,20,7,8,17,18,5,6,16,15,4,3,2,1/E:(1,2)(3,4)(5,6)(10,11)(14,15)/CRV:9.3,10.3,11.3,14.3,15.3,18.3,19.3,22.1/rA:53OO1NNCCCCCCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;s6;s7;s8s9;s3;s3;s11;s12;s1s2s4;s4;s16;s16;s17;s18;s17;s18;s19s20;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s4;s19;s20;s21;s21;s21;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000029992 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C19H30N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2154999999998 0 1 AuxInfo=1/0/N:13,14,21,22,11,12,9,10,23,19,20,7,8,17,18,5,6,16,15,4,3,2,1/E:(1,2)(3,4)(5,6)(10,11)(14,15)/CRV:9.3,10.3,11.3,14.3,15.3,18.3,19.3,22.1/rA:53OO1NNCCCCCCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;s6;s7;s8s9;s3;s3;s11;s12;s1s2s4;s4;s16;s16;s17;s18;s17;s18;s19s20;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s4;s19;s20;s21;s21;s21;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19673.inp" -scrdir="/scratch/" chk=000029992-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000029992 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 16 16 14 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 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 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| 0.000365 0.000073 0.087576 0.023804 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.530454e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2028.4547965513 290 672 290 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 53 53 53 1.00e+00 60 F C19H30N2O2 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 0 0 0 288.2154999999998 AuxInfo=1/0/N:13,14,21,22,11,12,9,10,23,19,20,7,8,17,18,5,6,16,15,4,3,2,1/E:(1,2)(3,4)(5,6)(10,11)(14,15)/CRV:9.3,10.3,11.3,14.3,15.3,18.3,19.3,22.1/rA:53OO1NNCCCCCCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;s6;s7;s8s9;s3;s3;s11;s12;s1s2s4;s4;s16;s16;s17;s18;s17;s18;s19s20;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s4;s19;s20;s21;s21;s21;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4080021 0.1365740 0.1165375 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 98476 LenC2= 16990 LenP2D= 51838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 5.99D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 278 278 279 279 279 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1000.11524764428 -1000.12690927631 -0.011661632025 -1000.45615153216 -0.329242255851 -999.179651973395 1.276499558764 -1000.53068156217 -1.351029588773 -1000.65128221602 -0.120600653850 -1000.65339688001 -0.002114663992 -1000.65378317463 -0.000386294623 -1000.65387785072 -0.000094676083 -1000.65401354598 -0.000135695257 -1000.65401175016 0.000001795820 -1000.65401451796 -0.000002767802 -1000.65401459541 -0.000000077448 -1000.65401467275 -0.000000077346 -1000.65401467675 -0.000000004001 -1000.65401467695 -0.000000000202 -1000.65401467699 -0.000000000038 -1000.65401467700 -0.000000000011 -1000.65401468 18 9.954596468307e+02 -6.385890896172e+03 2.361322438113e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902826554. IVT= 275504 IEndB= 275504 NGot= 2818572288 MDV= 1928066675 LenX= 1928066675 LenY= 1927982134 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= 42195 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 2818571464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902566467. 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 3.55D+02 1.05D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 6.79D+01 2.66D+00. 159 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 1.86D-01 4.69D-02. 159 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 4.55D-05 6.00D-04. 78 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 5.12D-09 1.21D-05. 3 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 4.95D-13 9.86D-08. 3 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 4.02D-16 1.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 720 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.291 -3.508 230.387 -0.531 -15.857 170.660 434.688 -11.123 376.958 -5.722 -49.384 311.699 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5073.100S Mon May 1 23:51:46 2017 -18.79050 -18.74267 -14.03382 -13.97757 -10.04173 -9.95244 -9.94351 -9.92641 -9.91651 -9.91386 -9.91133 -9.90822 -9.90099 -9.89984 -9.89803 -9.89781 -9.89334 -9.88861 -9.88807 -9.88264 -9.87956 -9.87878 -9.87790 -1.00017 -0.92029 -0.86140 -0.82645 -0.77275 -0.74483 -0.70937 -0.68786 -0.67746 -0.67467 -0.66567 -0.63523 -0.62726 -0.61041 -0.57994 -0.56545 -0.54908 -0.53669 -0.53175 -0.51576 -0.50424 -0.49369 -0.46920 -0.46069 -0.44144 -0.42730 -0.41763 -0.41238 -0.40830 -0.40363 -0.38989 -0.38549 -0.37946 -0.37545 -0.37313 -0.36825 -0.36073 -0.35737 -0.35679 -0.35603 -0.35523 -0.34262 -0.33637 -0.33172 -0.32745 -0.32577 -0.31211 -0.31004 -0.30714 -0.30291 -0.30147 -0.29970 -0.29746 -0.29184 -0.28508 -0.27508 -0.27074 -0.25639 -0.24862 -0.23884 -0.22448 -0.21053 -0.19938 -0.15012 -0.03804 -0.02879 -0.00017 0.04562 0.06547 0.07106 0.08786 0.09223 0.09475 0.09812 0.09994 0.10502 0.10988 0.11387 0.11795 0.12154 0.12561 0.13027 0.13555 0.13960 0.14178 0.14480 0.15018 0.15109 0.15439 0.15581 0.15803 0.16158 0.16789 0.17183 0.17328 0.17514 0.17615 0.18416 0.18766 0.19026 0.19200 0.19433 0.19968 0.20311 0.20549 0.20716 0.21191 0.22085 0.22336 0.22727 0.23333 0.23849 0.24000 0.24444 0.24735 0.25165 0.25286 0.26528 0.26963 0.27503 0.28172 0.29019 0.29851 0.30277 0.30512 0.30947 0.31423 0.31707 0.31912 0.31996 0.32608 0.33121 0.34874 0.35108 0.35335 0.35907 0.36849 0.37264 0.37687 0.38443 0.38676 0.39296 0.39946 0.40060 0.40193 0.41140 0.41592 0.41991 0.42591 0.43020 0.43208 0.43825 0.43969 0.44715 0.45280 0.45958 0.47464 0.47735 0.48348 0.48892 0.50416 0.51285 0.51826 0.52413 0.53543 0.54473 0.55021 0.56287 0.56969 0.58827 0.59909 0.62869 0.63849 0.64315 0.65673 0.66345 0.68857 0.68954 0.70404 0.71270 0.73388 0.76643 0.78711 0.79422 0.80709 0.82052 0.82609 0.84642 0.86622 0.87819 0.89583 0.90175 0.91456 0.92185 0.93782 0.94256 0.94495 0.96563 0.96894 0.97189 0.98209 0.99036 1.01301 1.01758 1.03637 1.04592 1.05479 1.06991 1.07678 1.08608 1.08906 1.09629 1.09908 1.10906 1.11702 1.12356 1.13101 1.14569 1.14666 1.15101 1.16400 1.16752 1.17841 1.19083 1.20503 1.21321 1.24778 1.25265 1.25979 1.27151 1.28958 1.30787 1.31256 1.34012 1.36670 1.38332 1.40904 1.44586 1.45805 1.48299 1.50721 1.65469 1.75797 1.83316 22.31280 22.41113 22.46575 22.54489 22.55816 22.57188 22.59707 22.60464 22.62114 22.62641 22.64793 22.65104 22.66145 22.67031 22.68757 22.69456 22.69804 22.70331 22.79890 31.51224 31.58840 41.56240 41.57222 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 51 52 53 O O N 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 H H H H H H H H H H -0.332153 -0.266784 -0.125476 -0.479020 0.033138 -0.058521 -0.453750 -0.478612 -0.397880 -0.383213 -0.410897 -0.307756 -0.695258 -0.720486 0.253590 0.135391 0.338810 0.362789 -0.420708 -0.410653 -0.833260 -0.830330 -0.233213 0.161142 0.268140 0.232627 0.191383 0.205437 0.237664 0.200834 0.193000 0.198057 0.208635 0.251033 0.224287 0.204986 0.176169 0.221032 0.218738 0.217275 0.230585 0.217109 0.211321 0.326484 0.232164 0.232161 0.244193 0.234967 0.225314 0.283160 0.223898 0.217294 0.225165 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 O O N N C C C C C C C C C C C C C C C C C C C -0.332153 -0.266784 -0.125476 -0.152536 0.194280 0.209619 -0.029740 -0.035512 -0.004047 0.023479 0.064422 0.073398 -0.038214 -0.061471 0.253590 0.135391 0.338810 0.362789 -0.188543 -0.178493 -0.128786 -0.105977 -0.008048 0.00000 -4.40806402e-01 3.88571980e-01 -5.79481912e-01 2.80290519e+02 -3.50754212e+00 2.30386917e+02 -5.31337194e-01 -1.58572078e+01 1.70660395e+02 -4.8840 -1.6562 0.0003 0.0006 0.0007 9.5268 14.6863 21.8054 30.1445 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.1724 21.4657 30.0446 55.0368 56.9400 73.4709 85.6160 93.1020 99.7226 120.8909 151.5536 160.6106 168.0247 177.4176 192.6185 203.1940 214.8676 226.3757 233.2878 268.2144 279.7649 286.1164 305.8688 309.2329 314.5377 321.6491 344.0846 383.7402 418.0806 463.1621 463.7136 493.0955 505.5078 512.6684 515.8868 535.7398 544.1966 568.2945 600.5745 612.0416 675.9112 695.1681 714.8422 742.6627 756.8377 772.4462 778.3949 793.2340 796.6591 814.3652 839.9512 862.2733 880.2147 898.9946 902.7893 905.7225 925.9821 939.3145 954.8130 974.7856 980.8118 989.2335 999.8268 1039.0992 1043.7975 1044.9424 1048.2525 1052.6790 1058.2255 1064.9353 1083.7042 1097.6493 1099.9793 1102.3202 1117.2421 1140.1122 1159.1639 1174.2149 1177.6614 1198.5992 1212.1481 1232.1334 1237.7363 1249.4402 1260.2945 1280.5836 1283.0611 1296.9209 1305.4730 1311.9995 1325.4749 1333.2192 1335.3860 1342.9070 1346.0245 1359.2968 1368.0617 1370.7758 1374.8296 1382.4641 1389.0764 1398.0462 1399.3888 1435.0379 1453.6889 1457.1818 1457.3560 1458.8002 1465.3472 1466.4591 1467.4182 1469.6122 1472.1965 1477.6011 1479.7426 1481.8973 1488.2404 1492.7052 1495.4000 1506.8417 1604.5484 1604.9359 1662.6201 2805.0761 2844.4285 2961.5099 2962.9717 2977.4112 2978.6060 2978.9773 2984.9151 2985.2561 3006.8512 3012.7592 3031.1884 3039.8978 3040.9648 3041.4709 3050.6974 3051.9635 3054.9183 3060.9360 3069.4454 3073.2236 3078.4984 3082.1460 3086.4511 3088.6855 3089.2116 3121.2087 3131.1432 3156.6307 3531.4039 3.8726 4.1759 3.1505 4.1586 4.6451 2.8255 3.6596 3.5039 3.2099 2.8498 3.6720 1.0665 1.2592 1.1872 2.3667 2.4965 1.9436 2.2071 2.8220 2.5655 2.3219 2.6093 3.1282 2.5518 3.5915 2.8885 3.0872 2.3188 2.6680 2.2689 2.7232 2.7926 3.2760 4.3535 3.0735 4.0274 3.4122 2.7142 1.3534 3.3911 5.2590 7.9113 4.0053 2.5070 3.9046 1.1595 1.2216 2.3344 1.8018 1.5755 2.6126 2.5489 2.8082 1.3100 2.1479 1.6695 2.5140 2.6213 2.5659 1.3931 2.4180 2.3595 2.6513 1.7194 1.4982 1.6346 2.1952 1.5923 2.0009 2.0780 1.9874 1.6940 1.7349 1.6144 1.8288 1.8223 2.9707 2.2173 1.1981 2.0720 1.8610 2.9029 1.4254 1.2320 1.6840 2.4617 1.1801 1.1878 1.4178 1.2407 1.3930 1.3850 1.3933 1.3982 1.4099 1.4700 1.4940 3.8069 1.2440 1.2901 1.3335 1.2381 1.2673 1.9370 1.6239 1.1945 1.0865 1.0913 1.0666 1.0619 1.0584 1.1038 1.1183 1.0506 1.3135 1.0540 1.3412 1.1268 1.5740 1.0726 6.3016 6.1856 8.4176 1.0793 1.0723 1.0638 1.0415 1.0354 1.0364 1.0626 1.0383 1.0596 1.0632 1.0639 1.0930 1.0874 1.0928 1.0961 1.0897 1.1011 1.0944 1.0970 1.1023 1.0985 1.0982 1.1002 1.0998 1.0982 1.1003 1.0857 1.0919 1.0995 1.0755 0.0003 0.0011 0.0017 0.0074 0.0089 0.0090 0.0158 0.0179 0.0188 0.0245 0.0497 0.0162 0.0209 0.0220 0.0517 0.0607 0.0529 0.0666 0.0905 0.1087 0.1071 0.1259 0.1724 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