Gaussian 09 GINC-KIMIK2076 CBGUSER 000063405 EM64L-G09RevD.01 2-Jun-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 365.6852999999997 0 1 AuxInfo=1/0/N:22,21,26,27,24,20,19,9,10,14,15,23,8,11,25,18,16,13,12,17,1,5,7,6,3,4,2/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:47ClOO1O1NNNCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s5;s6s7;s3s6s8;s6;s2s9;s2s10;s13;s4s7s16;s7;s13;s16;s19;s20s21;s18;s18;s1s23;s24;s25s26;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s19;s20;s21;s22;s23;s24;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3471.inp" -scrdir="/scratch/" chk=000063405.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000063405 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 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 18 18 19 19 20 20 21 21 22 23 23 24 24 25 26 26 27 25 14 15 12 17 8 9 10 11 12 13 11 17 18 12 28 29 14 30 31 15 32 33 34 35 16 19 36 37 38 39 17 20 23 24 21 40 22 41 22 42 43 25 44 26 45 27 27 46 47 1.7211 1.4281 1.4281 1.2334 1.2291 1.4614 1.4696 1.4695 1.4674 1.4057 1.4313 1.4612 1.3995 1.4438 1.5125 1.0956 1.0955 1.5261 1.092 1.0986 1.5259 1.096 1.0978 1.0971 1.0944 1.4038 1.4065 1.0968 1.0949 1.0947 1.097 1.4861 1.4065 1.3917 1.3916 1.3973 1.0857 1.3917 1.0873 1.3873 1.0862 1.0858 1.3948 1.0865 1.3949 1.0846 1.3948 1.3948 1.0862 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 8 8 9 11 11 12 11 11 17 5 5 5 12 12 28 5 5 5 14 14 30 5 5 5 15 15 32 6 6 6 7 7 34 3 3 6 6 6 16 2 2 2 9 9 36 2 2 2 10 10 38 13 13 17 4 4 7 7 7 23 13 13 21 16 16 22 19 19 22 20 20 21 18 18 25 18 18 26 1 1 23 24 24 27 25 25 26 2 5 5 5 6 6 6 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 13 13 13 14 14 14 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 15 9 10 10 12 13 13 17 18 18 12 28 29 28 29 29 14 30 31 30 31 31 15 32 33 32 33 33 7 34 35 34 35 35 6 8 8 16 19 19 9 36 37 36 37 37 10 38 39 38 39 39 17 20 20 7 16 16 23 24 24 21 40 40 22 41 41 22 42 42 21 43 43 25 44 44 26 45 45 23 27 27 27 46 46 26 47 47 110.8181 110.8031 110.7966 110.0367 122.0167 115.3904 122.5246 119.5148 118.3659 121.5725 106.0996 111.4652 110.8279 111.0735 107.9438 109.344 109.844 114.255 109.8236 106.4829 108.9417 107.3222 109.8278 110.2676 110.2893 108.9566 109.4089 108.054 115.8422 107.402 106.7675 108.3384 108.9702 109.3912 125.6148 118.2309 116.1422 119.8838 122.085 117.9915 110.3838 109.5644 107.5547 111.6848 109.9151 107.6121 110.3693 107.6862 109.4989 109.9084 111.6618 107.5961 121.7183 120.3802 117.8392 125.8268 117.8767 116.2885 119.8067 119.7222 120.4711 121.3471 121.4569 117.1815 120.5794 121.4059 118.0143 120.0857 119.8637 120.0492 119.61 120.1604 120.2293 119.761 121.8639 118.3511 119.7594 122.9517 117.1934 120.0182 119.9774 120.0044 120.0072 120.0279 119.9599 119.997 120.8151 119.1877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 14 14 14 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 12 12 12 13 13 13 11 11 13 13 11 11 12 12 17 17 17 18 18 18 11 11 18 18 11 11 17 17 5 5 28 28 29 29 5 5 5 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 6 6 19 19 6 6 16 16 13 13 20 20 13 13 17 17 7 7 24 24 7 7 23 23 13 13 40 40 16 16 41 41 19 19 42 42 18 18 44 44 18 18 45 45 1 1 23 23 24 24 46 46 2 2 2 2 2 2 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 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 14 14 14 15 15 15 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 13 13 13 13 11 11 11 11 11 11 17 17 17 17 18 18 18 18 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 17 17 17 17 20 20 20 20 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 9 36 37 10 38 39 12 28 29 12 28 29 14 30 31 14 30 31 15 32 33 15 32 33 7 34 35 7 34 35 3 8 3 8 16 19 16 19 6 34 35 6 34 35 4 16 4 16 23 24 23 24 3 6 3 6 3 6 2 36 37 2 36 37 2 36 37 2 38 39 2 38 39 2 38 39 17 20 17 20 21 40 21 40 4 7 4 7 22 41 22 41 25 44 25 44 26 45 26 45 22 42 22 42 21 43 21 43 20 43 20 43 1 27 1 27 27 46 27 46 26 47 26 47 25 47 25 47 -59.7393 63.6544 -179.6519 59.7798 179.7563 -63.5307 -59.9948 61.0444 -176.9234 177.5693 -61.3914 60.6408 -179.4885 60.9438 -59.6913 -56.6113 -176.179 63.1859 179.5305 -60.3859 58.8719 56.6495 176.7331 -64.0091 144.6627 -94.1289 23.118 -38.2705 82.938 -159.8152 -150.0072 28.6968 33.1358 -148.1602 18.8261 -158.8342 -164.1235 18.2162 35.9581 -84.747 156.3186 -152.3869 86.908 -32.0264 166.2166 -12.7267 -5.1625 175.8941 -21.3944 158.516 150.0805 -30.0091 -30.0042 151.1916 -151.2956 29.9002 88.8423 -89.9619 57.9488 -64.2052 176.4287 -177.841 60.005 -59.3611 -62.3844 175.4616 56.0955 -58.0285 -176.6572 64.0159 -178.9058 62.4655 -56.8615 63.1606 -55.4681 -174.7951 4.2891 -178.6425 -177.9558 -0.8874 178.5694 -0.0071 0.8667 -177.7097 173.2413 -7.7279 -3.8987 175.1321 0.406 -179.361 177.586 -2.181 179.9115 -1.901 0.0018 178.1893 -179.9227 -3.5792 -0.0129 176.3306 -0.3501 -179.9138 178.2848 -1.2788 0.1321 179.9467 179.9068 -0.2786 -0.1609 -179.9753 179.402 -0.4125 179.9771 0.0118 1.7263 -178.2391 0.0104 179.1925 -176.5403 2.6418 -179.9796 0.2036 -0.0143 -179.8311 0.0031 179.823 -179.1796 0.6402 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 282 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21321 NPrTT= 108506 LenC2= 17330 LenP2D= 53185. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 6.04D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00288 0.00369 0.00756 0.00944 0.01017 0.01055 0.01128 0.01300 0.01396 0.01482 0.01606 0.01681 0.01821 0.01860 0.01922 0.02046 0.02073 0.02101 0.02151 0.02158 0.02158 0.02160 0.02166 0.02180 0.02186 0.02189 0.02195 0.02209 0.02217 0.02239 0.03253 0.03387 0.04080 0.04501 0.05030 0.05079 0.05203 0.05508 0.05598 0.05824 0.06312 0.06355 0.06654 0.07164 0.08656 0.08935 0.08978 0.09348 0.09744 0.10240 0.10845 0.10888 0.11569 0.11670 0.13322 0.13953 0.15246 0.15426 0.15945 0.15977 0.15992 0.15999 0.16002 0.16012 0.16052 0.16296 0.18553 0.19514 0.19936 0.21633 0.21835 0.22016 0.22166 0.22636 0.23490 0.23893 0.24470 0.24620 0.24769 0.24891 0.25013 0.26018 0.27353 0.27972 0.28479 0.28633 0.29866 0.32199 0.33030 0.33703 0.33878 0.33990 0.33996 0.34030 0.34074 0.34131 0.34156 0.34221 0.34269 0.34312 0.34390 0.34576 0.34605 0.35067 0.35132 0.35151 0.35202 0.35251 0.35253 0.35297 0.35372 0.35496 0.36010 0.38665 0.39113 0.39499 0.40165 0.40535 0.41089 0.41319 0.42302 0.42769 0.43952 0.44648 0.45175 0.45501 0.46229 0.46317 0.46559 0.46980 0.47188 0.48656 0.51350 0.88188 0.90332 RFO step: Lambda=-7.95782634D-08. 1 2 0.00070736 0.00000043 0.00000043 0.00000042 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 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 3.45117 2.78599 2.77930 2.37992 2.39281 2.76750 2.81131 2.80979 2.78380 2.67724 2.71667 2.80521 2.67673 2.71221 2.92361 2.12715 2.09381 2.90203 2.08305 2.11708 2.90631 2.09209 2.11613 2.09497 2.06919 2.69919 2.67490 2.09840 2.08290 2.08361 2.09971 2.83129 2.67669 2.68577 2.68494 2.66585 2.05983 2.65856 2.06852 2.67696 2.07010 2.06844 2.65718 2.06683 2.66227 2.06099 2.65606 2.67488 2.06898 2.06559 1.90846 1.98788 1.95563 1.93415 2.16718 1.95758 2.15552 2.03019 2.09544 2.15066 1.97230 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0.00008 0.00072 0.00076 0.00061 0.00071 -0.00009 0.00001 -0.00051 -0.00071 -0.00054 -0.00073 -0.00052 -0.00071 0.00000 -0.00002 0.00004 0.00014 0.00012 0.00019 0.00000 -0.00002 0.00004 -0.00013 -0.00014 -0.00010 -0.00025 -0.00026 -0.00022 -0.00011 -0.00012 -0.00008 -0.00028 -0.00008 -0.00027 -0.00006 0.00013 0.00023 0.00011 0.00021 0.00014 0.00010 -0.00005 -0.00010 -0.00004 -0.00006 0.00015 0.00013 0.00019 0.00028 0.00009 0.00019 -0.00022 -0.00042 -0.00012 -0.00032 -0.00005 -0.00010 -0.00016 -0.00020 0.00010 0.00003 0.00012 0.00005 -0.00006 0.00002 -0.00001 0.00007 0.00001 0.00001 -0.00009 -0.00008 0.00004 0.00012 0.00025 0.00032 -0.00009 -0.00004 -0.00009 -0.00004 0.00006 0.00001 -0.00002 -0.00007 3.45154 2.78605 2.77939 2.37990 2.39273 2.76734 2.81122 2.80963 2.78374 2.67723 2.71672 2.80536 2.67678 2.71223 2.92362 2.12720 2.09380 2.90205 2.08308 2.11713 2.90627 2.09210 2.11618 2.09498 2.06920 2.69908 2.67485 2.09842 2.08291 2.08362 2.09973 2.83147 2.67665 2.68579 2.68496 2.66586 2.05986 2.65858 2.06851 2.67702 2.07010 2.06845 2.65717 2.06680 2.66231 2.06097 2.65599 2.67493 2.06897 2.06560 1.90835 1.98796 1.95579 1.93416 2.16735 1.95754 2.15533 2.03015 2.09535 2.15073 1.97237 1.96060 1.88044 1.89134 1.89352 1.86128 1.91534 1.89663 1.93522 1.90605 1.90638 1.90396 1.91428 1.90517 1.95065 1.90628 1.89964 1.88723 1.93305 1.88738 1.92928 1.91721 1.89841 1.89825 2.11634 2.14318 2.02356 2.03154 2.15691 2.09456 1.94465 1.91530 1.84090 1.90832 1.93791 1.91586 1.93984 1.84440 1.91695 1.93725 1.90932 1.91526 2.12917 2.08774 2.06127 2.14527 2.13627 2.00120 2.08633 2.11092 2.08580 2.08378 2.09251 2.10687 2.10201 2.05568 2.12512 2.11190 2.07808 2.09320 2.08595 2.09857 2.09860 2.07755 2.12268 2.08204 2.08989 2.09114 2.10203 2.06234 2.08138 2.13940 2.12053 2.08274 2.07988 2.05295 2.11099 2.11923 -1.01980 1.09632 -3.12424 1.02378 3.12692 -1.09155 -1.22330 0.92334 2.96824 2.84679 -1.28976 0.75514 3.07041 0.98728 -1.10520 -0.98845 -3.07158 1.11912 -3.04692 -0.95896 1.12784 0.99445 3.08240 -1.11398 2.02977 -2.15181 -0.07560 -1.03150 1.07011 -3.13686 -3.13131 0.02537 -0.07894 3.07774 0.51986 -2.60180 -2.54205 0.61947 0.88192 -1.20183 3.00553 -2.38215 1.81728 -0.25855 2.95460 -0.21843 -0.06023 3.04992 -0.49909 2.62484 2.51121 -0.64804 0.07520 -3.08173 -2.10941 1.01685 2.15934 -0.99759 1.00498 -1.11521 3.05146 3.08232 0.96214 -1.15438 -1.11994 3.04305 0.92654 -1.01710 -3.06449 1.10269 -3.10438 1.13142 -0.98458 1.12190 -0.92549 -3.04149 0.15579 -3.09527 -3.00497 0.02715 3.09183 -0.05727 -0.02915 3.10494 2.79443 -0.31590 -0.23929 2.93357 -0.00480 -3.11738 3.03156 -0.08103 3.10100 -0.08700 -0.02318 3.07200 -3.11288 0.04557 0.01105 -3.11368 0.00908 -3.12975 -3.12494 0.01941 -0.01518 3.13879 3.09622 -0.03299 0.01315 -3.14082 -3.13122 -0.00201 -3.13679 0.01793 0.05012 -3.07835 0.00720 3.14054 3.13183 -0.01802 -3.12837 0.00833 -0.00004 3.13666 -0.01270 3.13381 3.13713 0.00046 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000013 0.003035 0.000708 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.752936e-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 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 18 18 19 19 20 20 21 21 22 23 23 24 24 25 26 26 27 25 14 15 12 17 8 9 10 11 12 13 11 17 18 12 28 29 14 30 31 15 32 33 34 35 16 19 36 37 38 39 17 20 23 24 21 40 22 41 22 42 43 25 44 26 45 27 27 46 47 1.8263 1.4743 1.4707 1.2594 1.2662 1.4645 1.4877 1.4869 1.4731 1.4167 1.4376 1.4845 1.4165 1.4352 1.5471 1.1256 1.108 1.5357 1.1023 1.1203 1.538 1.1071 1.1198 1.1086 1.095 1.4283 1.4155 1.1104 1.1022 1.1026 1.1111 1.4983 1.4164 1.4212 1.4208 1.4107 1.09 1.4068 1.0946 1.4166 1.0955 1.0946 1.4061 1.0937 1.4088 1.0906 1.4055 1.4155 1.0949 1.0931 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 8 8 9 11 11 12 11 11 17 5 5 5 12 12 28 5 5 5 14 14 30 5 5 5 15 15 32 6 6 6 7 7 34 3 3 6 6 6 16 2 2 2 9 9 36 2 2 2 10 10 38 13 13 17 4 4 7 7 7 23 13 13 21 16 16 22 19 19 22 20 20 21 18 18 25 18 18 26 1 1 23 24 24 27 25 25 26 2 5 5 5 6 6 6 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 13 13 13 14 14 14 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 15 9 10 10 12 13 13 17 18 18 12 28 29 28 29 29 14 30 31 30 31 31 15 32 33 32 33 33 7 34 35 34 35 35 6 8 8 16 19 19 9 36 37 36 37 37 10 38 39 38 39 39 17 20 20 7 16 16 23 24 24 21 40 40 22 41 41 22 42 42 21 43 43 25 44 44 26 45 45 23 27 27 27 46 46 26 47 47 109.3467 113.8969 112.0492 110.8185 124.1702 112.1609 123.5022 116.3216 120.06 123.2236 113.0043 112.328 107.7481 108.3785 108.4828 106.6419 109.7386 108.6634 110.8778 109.208 109.2346 109.0922 109.679 109.1543 111.7607 109.2199 108.8472 108.135 110.7563 108.1332 110.5395 109.8507 108.7703 108.7649 121.2589 122.7888 115.9465 116.3971 123.5886 120.0045 111.4219 109.7392 105.4716 109.3349 111.0362 109.7746 111.1462 105.6741 109.8346 110.9985 109.3895 109.7405 121.9942 119.6187 118.0991 122.9103 122.4057 114.6583 119.5332 120.9523 119.5068 119.3924 119.8888 120.7174 120.4391 117.7747 121.7646 121.0077 119.0596 119.9325 119.5127 120.2393 120.2441 119.0409 121.613 119.2932 119.74 119.8113 120.4414 118.1671 119.2589 122.5698 121.4997 119.3296 119.1691 117.6285 120.9461 121.4247 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 14 14 14 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 12 12 12 13 13 13 11 11 13 13 11 11 12 12 17 17 17 18 18 18 11 11 18 18 11 11 17 17 5 5 28 28 29 29 5 5 5 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 6 6 19 19 6 6 16 16 13 13 20 20 13 13 17 17 7 7 24 24 7 7 23 23 13 13 40 40 16 16 41 41 19 19 42 42 18 18 44 44 18 18 45 45 1 1 23 23 24 24 46 2 2 2 2 2 2 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 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 14 14 14 15 15 15 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 13 13 13 13 11 11 11 11 11 11 17 17 17 17 18 18 18 18 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 17 17 17 17 20 20 20 20 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 9 36 37 10 38 39 12 28 29 12 28 29 14 30 31 14 30 31 15 32 33 15 32 33 7 34 35 7 34 35 3 8 3 8 16 19 16 19 6 34 35 6 34 35 4 16 4 16 23 24 23 24 3 6 3 6 3 6 2 36 37 2 36 37 2 36 37 2 38 39 2 38 39 2 38 39 17 20 17 20 21 40 21 40 4 7 4 7 22 41 22 41 25 44 25 44 26 45 26 45 22 42 22 42 21 43 21 43 20 43 20 43 1 27 1 27 27 46 27 46 26 47 26 47 25 47 25 -58.4281 62.8131 -179.0047 58.6519 179.1553 -62.5411 -70.0722 52.9295 170.0925 163.1393 -73.859 43.304 175.9361 56.5869 -63.3031 -56.6367 -175.9859 64.1241 -174.5909 -54.9655 64.6008 56.9768 176.6022 -63.8315 116.3497 -123.237 -4.2785 -59.0911 61.3221 -179.7193 -179.4512 1.4022 -4.516 176.3374 29.7686 -149.0888 -145.7078 35.4348 50.5332 -68.852 172.2069 -136.4476 104.1673 -14.7739 169.2841 -12.5198 -3.4922 174.7039 -28.6307 150.3516 143.887 -37.1307 4.3382 -176.5296 -120.8294 58.3029 123.7507 -57.117 57.5813 -63.8953 174.8335 176.596 55.1194 -66.1518 -64.1679 174.3555 53.0843 -58.2686 -175.5746 63.185 -177.8538 64.8402 -56.4002 64.2865 -53.0194 -174.2598 8.9422 -177.3415 -172.1569 1.5594 177.1416 -3.2944 -1.6766 177.8875 160.1009 -18.1054 -13.707 168.0868 -0.2727 -178.6097 173.687 -4.65 177.6637 -5.0012 -1.3335 176.0016 -178.3425 2.6348 0.6401 -178.3826 0.5232 -179.3161 -179.0371 1.1236 -0.8757 179.8378 177.3937 -1.8928 0.7568 -179.9567 -179.4053 -0.1188 -179.7253 1.0264 2.8768 -176.3714 0.4103 179.9327 179.4267 -1.0508 -179.2373 0.4794 0.003 179.7197 -0.7311 179.5536 179.7457 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 365.6852999999997 AuxInfo=1/0/N:22,21,26,27,24,20,19,9,10,14,15,23,8,11,25,18,16,13,12,17,1,5,7,6,3,4,2/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:47ClOO1O1NNNCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s5;s6s7;s3s6s8;s6;s2s9;s2s10;s13;s4s7s16;s7;s13;s16;s19;s20s21;s18;s18;s1s23;s24;s25s26;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s19;s20;s21;s22;s23;s24;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.294708 0.000000 8.363111 4.994135 0.000000 6.707562 10.194113 6.169289 0.000000 8.043061 2.846267 2.601119 7.709406 0.000000 6.726671 6.159408 2.348716 4.124335 3.620206 0.000000 5.153997 8.344171 4.650321 2.341521 5.735175 2.481432 0.000000 6.754846 4.196839 2.360920 6.416698 1.461425 2.477327 4.334053 0.000000 8.970641 2.426259 2.877741 7.851190 1.469563 3.831097 6.146143 2.412652 0.000000 8.058183 2.425878 4.036630 8.790782 1.469530 4.834017 6.671655 2.412531 2.408104 0.000000 5.323657 6.901101 3.624283 3.623469 4.325896 1.467402 1.461169 2.924160 4.760585 5.237846 0.000000 7.282166 5.022720 1.233412 5.486343 2.376852 1.405668 3.718469 1.512522 2.788498 3.709561 2.513225 0.000000 7.716989 6.940623 2.967718 3.607813 4.677091 1.431270 2.849382 3.762820 4.518032 5.989821 2.450084 2.487543 0.000000 10.308997 1.428123 3.962164 9.325916 2.451772 5.304413 7.659364 3.759285 1.526094 2.826831 6.277902 4.175688 5.893458 0.000000 9.544755 1.428081 4.849438 10.111157 2.451371 6.051327 8.077051 3.758898 2.826803 1.525934 6.638409 4.824548 7.059001 2.351301 0.000000 7.561987 8.279802 4.274607 2.329632 5.978371 2.453832 2.451379 4.915901 5.868631 7.224231 2.793106 3.740709 1.403789 7.267513 8.375116 0.000000 6.366564 8.977570 5.007319 1.229066 6.480906 2.899829 1.399469 5.199115 6.640955 7.575728 2.471503 4.269916 2.524429 8.122291 8.884987 1.486110 0.000000 3.995477 9.259787 5.767348 2.886046 6.608871 3.754710 1.443838 5.152246 7.219445 7.349071 2.494857 4.812230 4.284388 8.724115 8.828904 3.804545 2.481747 0.000000 9.056397 6.650750 2.984091 4.735204 4.794701 2.483017 4.254459 4.278859 4.273111 6.187068 3.742494 2.958177 1.406499 5.428067 7.000592 2.408779 3.791296 5.690651 0.000000 8.776906 9.198441 5.254352 2.723288 7.098154 3.744537 3.723374 6.168004 6.787928 8.395123 4.185160 4.915832 2.438404 8.082639 9.441992 1.406469 2.477673 4.956339 2.775429 0.000000 10.085519 7.765200 4.272692 4.939548 6.133542 3.763170 5.090981 5.671061 5.469094 7.519017 4.866998 4.349773 2.444508 6.481268 8.246185 2.792720 4.277022 6.512079 1.397335 2.401980 0.000000 9.962757 8.972636 5.255513 4.113129 7.164907 4.255406 4.880737 6.484469 6.621081 8.523811 5.046241 5.161841 2.824481 7.743221 9.385638 2.430377 3.767822 6.206553 2.412609 1.391743 1.387299 0.000000 2.703613 9.037003 6.205102 4.169820 6.501712 4.297732 2.453390 5.058861 7.242263 6.974686 2.868441 5.133556 5.121223 8.712231 8.496210 4.877930 3.688248 1.391698 6.501672 6.105844 7.461063 7.293723 0.000000 4.510816 10.540994 6.709450 2.804377 7.827339 4.815583 2.452216 6.386876 8.449006 8.621284 3.741998 5.895256 5.113533 9.943703 10.086734 4.373111 2.933147 1.391553 6.483048 5.287673 7.126949 6.616626 2.416067 0.000000 1.721063 10.155189 7.458124 5.101388 7.653477 5.659170 3.730902 6.243036 8.496841 7.981764 4.250407 6.422600 6.480863 9.931869 9.505319 6.152909 4.852594 2.410294 7.871127 7.314804 8.802377 8.560670 1.394831 2.789753 0.000000 3.999814 11.514000 7.882773 4.062209 8.807417 6.061828 3.730128 7.360399 9.546271 9.454537 4.882653 7.046338 6.474818 11.027963 10.950213 5.760949 4.306744 2.410183 7.855786 6.647180 8.521062 7.991689 2.789667 1.394870 2.415858 0.000000 2.703048 11.339367 8.212328 5.057806 8.730746 6.415960 4.226980 7.298497 9.567531 9.169545 5.086509 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7.140286 7.470425 7.101100 6.088285 8.339883 7.460092 8.484277 6.948779 8.118869 7.826998 8.878116 8.761678 2.574383 3.723778 1.810534 0.000000 6.371834 3.429231 4.580659 7.598183 2.125245 4.945217 5.591772 2.658174 3.404360 1.107086 5.046547 3.997293 6.264100 3.856979 2.170701 7.041508 6.711417 5.491484 7.052051 8.393743 8.395608 9.000625 5.405812 5.982831 5.793881 6.343679 6.264685 3.208319 2.270830 4.222280 3.769965 0.000000 6.518224 2.765768 4.884008 8.439984 2.167793 5.250412 6.206898 2.779288 2.765552 1.119808 5.294891 4.276694 6.644942 3.312754 2.175310 7.587367 7.408224 6.233189 7.312300 8.955004 8.717947 9.460530 5.859876 7.031455 6.334812 7.429269 7.118804 2.739383 2.922249 3.777263 2.599478 1.803152 0.000000 5.671052 7.857168 4.315739 3.951071 5.139772 2.101344 2.133135 3.697131 5.721969 5.980952 1.108611 3.266494 2.666071 7.233620 7.437902 2.874179 2.817616 3.149592 3.791694 4.069311 4.746890 4.867116 3.339091 4.481136 4.732860 5.589694 5.721069 3.330306 3.746101 5.485961 5.642480 5.942117 5.935982 0.000000 4.754987 6.536585 3.912642 4.455715 3.835972 2.121534 2.109167 2.401730 4.727992 4.412628 1.094967 2.658325 3.363363 6.153682 5.921156 3.782347 3.372002 2.580504 4.566806 5.174680 5.759200 6.018966 2.556501 3.868286 3.814425 4.789005 4.793036 2.138926 2.139617 4.794346 4.704893 4.244239 4.384209 1.791356 0.000000 10.057297 2.124234 3.958471 9.534897 2.748674 5.905375 7.787535 4.090930 2.172689 3.281290 6.859233 4.489333 6.789947 1.110426 2.674359 8.044860 8.464757 8.354877 6.753842 9.097963 7.984394 9.080223 8.590156 8.982080 9.380720 9.750046 9.949410 4.701621 4.755141 2.463474 3.096210 4.071111 3.998659 7.549160 6.487933 0.000000 10.373328 2.062855 4.764819 10.442266 3.436823 6.506378 8.509249 4.646389 2.188248 3.852086 7.351863 5.166937 7.444242 1.102221 3.330074 8.786767 9.275860 9.112224 7.328070 9.852316 8.583240 9.769913 9.134818 9.943713 9.955971 10.704797 10.724002 4.852222 5.498113 2.557027 2.482318 4.890213 4.099243 7.835905 6.906066 1.810001 0.000000 8.329985 2.062770 6.136456 10.107631 3.437539 7.093809 8.082836 4.623876 3.859062 2.190054 7.369613 5.906824 8.377282 3.333055 1.102598 9.340152 9.175150 8.025424 8.907243 10.651022 10.270631 11.077669 7.818129 8.511418 8.089451 8.766517 8.568972 4.984076 4.653293 4.886405 4.108590 2.552644 2.477180 8.156535 6.548764 3.661965 4.113623 0.000000 8.843221 2.122879 4.957873 9.312360 2.744257 6.292690 7.506157 4.070705 3.277697 2.175892 6.865873 5.001307 7.407828 2.672864 1.111116 8.405475 8.394435 7.654266 7.803782 9.617504 9.095321 9.934409 7.769171 8.049270 8.232150 8.509342 8.604557 4.778625 4.175786 4.051913 3.996560 2.477372 3.094900 7.745013 6.257416 2.461510 3.659975 1.810495 0.000000 9.514699 7.317407 2.338677 5.809667 5.001421 2.766216 4.937562 4.325948 4.932150 6.457728 4.107098 2.855297 2.174737 6.072077 7.341642 3.450219 4.726437 6.294367 1.090014 3.926292 2.179252 3.450021 7.023926 7.148769 8.367649 8.479640 9.046126 4.624636 5.007203 3.992772 5.373924 6.779302 6.888854 4.230309 4.784560 5.958524 6.423996 8.390548 7.272378 0.000000 8.926605 11.092613 6.148410 2.517819 8.239565 4.591304 4.036041 7.017800 8.907906 9.318116 4.691545 5.821536 3.437169 10.199590 10.551187 2.156267 2.657372 5.098315 3.930152 1.094612 3.444622 2.190606 6.249580 5.373021 7.393021 6.682757 7.615576 7.277621 6.903625 8.317342 9.278279 9.062310 9.709461 4.647447 5.752015 10.047113 10.850354 11.409361 10.407095 5.019755 0.000000 11.188316 9.748071 4.673233 6.137305 7.438856 4.673498 6.183747 6.695659 7.406944 8.882202 5.768298 5.169271 3.428705 8.456562 9.749427 3.917813 5.409549 7.602796 2.165948 3.432222 1.095452 2.180681 8.533861 8.270797 9.892665 9.676350 10.437364 6.989287 7.217618 6.428644 7.855550 9.101465 9.348568 5.688624 6.690553 8.221970 8.747967 10.806737 9.572426 2.499724 4.355763 0.000000 10.965041 11.414480 6.185391 4.915907 8.785550 5.364367 5.870139 7.775345 9.096053 10.097506 6.007135 6.313785 3.929804 10.272175 11.150184 3.443037 4.671895 7.164538 3.450186 2.174472 2.183297 1.094570 8.249529 7.594779 9.519907 8.970941 9.875074 8.060243 7.986889 8.260912 9.521641 10.072703 10.549996 5.864406 7.082348 10.037590 10.730804 12.136717 10.950561 4.352255 2.534560 2.514518 0.000000 2.879775 8.131334 6.075674 4.660595 5.686732 4.101576 2.722219 4.379491 6.641214 5.849351 2.676639 4.824241 5.041946 8.006495 7.378216 4.935488 4.000278 2.201313 6.353109 6.179271 7.343459 7.276440 1.093720 3.457432 2.162943 3.911858 3.441891 3.946873 3.832659 6.856377 6.443892 5.470062 5.586064 2.795542 2.175252 8.424896 8.763019 7.761934 7.810533 6.749032 6.429188 8.347762 8.240414 0.000000 5.720438 9.486660 6.286568 2.397199 6.796492 4.707810 2.716588 5.711350 8.087905 7.169670 4.112689 5.470323 4.914990 9.195136 8.412513 4.129785 2.785894 2.179194 6.208225 4.959059 6.768374 6.244166 3.443413 1.090628 3.894312 2.175126 3.450440 6.162628 4.869892 8.073640 8.495297 6.409751 7.582698 4.842319 4.408085 9.074002 10.163656 8.925826 8.254087 6.935102 4.800540 7.826424 7.007093 4.363592 0.000000 4.966880 10.372732 8.243743 4.655131 8.022141 6.741432 4.648287 7.095243 9.437228 7.942641 5.887909 7.315723 7.228668 10.418548 9.112302 6.532188 5.103723 3.436602 8.574806 7.395865 9.229371 8.715750 3.914589 2.166692 3.407385 1.094858 2.170940 7.445661 6.059670 9.674258 9.746602 6.989165 8.223278 6.581740 5.795733 10.375569 11.446361 9.343932 9.023696 9.216175 7.146515 10.293573 9.462174 5.006539 2.497786 0.000000 2.934464 10.207766 8.995337 6.156680 8.150053 7.388855 5.381080 7.245943 9.495355 7.757222 6.236424 7.878429 8.195852 10.494590 8.984905 7.708321 6.291182 3.946381 9.601060 8.769435 10.451829 10.089588 3.453703 3.458346 2.179532 2.193572 1.093065 7.283560 6.221473 9.934142 9.542865 6.853893 7.708670 6.763951 5.787552 10.695857 11.465176 9.005231 9.175776 10.114077 8.638466 11.526175 10.934929 4.336363 4.358775 2.519113 0.000000 0.1586023 0.1311270 0.0776012 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= 301 301 301 303 303 MxSgAt= 47 MxSgA2= 47. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 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= 21321 NPrTT= 108506 LenC2= 17478 LenP2D= 53371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 6.41D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 302 303 303 303 303 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1621.95722109201 -1621.59622945103 0.360991640983 -1622.28305915750 -0.686829706472 -1622.39025572805 -0.107196570554 -1622.47149005662 -0.081234328569 -1622.47641472526 -0.004924668643 -1622.47714134491 -0.000726619646 -1622.47725309503 -0.000111750122 -1622.47728927423 -0.000036179200 -1622.47747889308 -0.000189618846 -1622.47748897490 -0.000010081818 -1622.47748227391 0.000006700986 -1622.47749079130 -0.000008517391 -1622.47749118822 -0.000000396918 -1622.47749119480 -0.000000006576 -1622.47749119515 -0.000000000356 -1622.47749119518 -0.000000000028 -1622.47749119518 -0.000000000002 -1622.47749120 18 1.617267300752e+03 -8.879706042470e+03 3.101377117280e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325832 IEndB= 325832 NGot= 402653184 MDV= 402445435 LenX= 402445435 LenY= 402343870 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 5.66040893e-02 3.81697489e-01 -3.47458889e-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 17 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004875836 0.041991894 -0.016473138 -0.023473359 0.006613145 -0.022791853 -0.009154941 -0.033040420 0.020319014 0.055680720 -0.011909018 -0.000971138 0.003120599 0.005390071 0.005685822 0.012212798 -0.026435091 0.002072768 0.007603761 0.002733120 0.013087136 -0.005775656 -0.001750826 0.006154851 -0.013823193 -0.003470687 0.001228323 -0.004224113 0.001637789 0.009769667 -0.013919503 0.010420070 -0.009753176 0.020662494 0.018732772 -0.001118438 -0.010946013 0.001907849 0.005102446 0.004018385 -0.012418853 -0.001555624 0.005252968 0.013248514 0.003115817 0.006043813 0.008563096 0.000703131 -0.040185110 -0.000683555 -0.003576169 -0.020878133 -0.020347326 -0.002516548 -0.016180153 0.001927356 0.000922596 0.003571569 -0.005775620 -0.002910560 -0.012495727 0.004299010 0.001693984 0.009900517 -0.013033843 -0.002518300 -0.009344882 0.013012987 -0.009323044 0.016371099 -0.010803653 0.016777206 0.005208292 -0.031368082 0.014006608 0.000168492 -0.001610170 0.000372359 0.014871024 0.011498171 0.001022710 0.007570495 0.003378434 -0.013898720 0.000758947 0.009524823 0.002804321 0.006213691 -0.002394758 0.006732205 0.001301456 0.000773388 -0.014878011 0.004417336 0.003461187 0.004724931 0.001064130 0.005293089 -0.013818020 -0.000093967 0.005733196 -0.010810574 0.002809976 0.005322382 -0.000040583 0.002080328 -0.002616994 0.010472557 -0.003290072 -0.001757742 -0.005266784 -0.003194911 0.003895946 -0.004302325 0.001894325 -0.001211274 0.010814721 -0.002671649 0.004403165 0.003504169 0.006782074 0.005776462 -0.000033376 -0.005770013 -0.002346772 0.000159031 0.001527122 -0.005924984 -0.000810883 -0.004126940 0.000792982 -0.002755310 -0.003823994 -0.005300719 -0.002856026 0.004360021 -0.001408824 0.002454751 0.002781734 0.005278314 -0.000722523 0.055680720 0.011611093 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1622.51832398397 -1622.51833741762 -0.000013433657 -1622.51833725516 0.000000162459 -1622.51833748541 -0.000000230249 -1622.51833751290 -0.000000027488 -1622.51833751777 -0.000000004870 -1622.51833751869 -0.000000000916 -1622.51833751873 -0.000000000045 -1622.51833751873 0.000000000003 -1622.51833752 9 1.615617830210e+03 -8.843784018734e+03 3.084573307096e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325832 IEndB= 325832 NGot= 402653184 MDV= 402445435 LenX= 402445435 LenY= 402343870 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22402 0.97465 1.01028 1.08785 0.93100 1.80280 1.79197 1.79274 0.22768 0.22823 0.22818 0.91981 0.78526 0.79489 0.97964 0.76126 0.77844 1.13243 0.85935 0.95015 0.90166 1.13108 1.00753 1.26183 0.34715 0.23509 0.42042 1.13252 0.85916 0.97412 0.86820 1.12512 1.23423 1.01866 0.31481 0.35385 0.34574 1.13252 0.85917 0.97353 0.86591 1.04236 1.29965 1.03340 0.25169 0.43528 0.34733 1.15938 0.83088 0.82932 0.75965 0.89222 0.94303 1.17947 0.04598 0.09340 0.34543 1.15918 0.83099 0.81648 0.74094 0.98608 0.96254 1.13704 0.12808 0.10998 0.35878 1.15918 0.83098 0.81594 0.74517 1.01237 0.96349 1.10805 0.18051 0.12395 0.32007 1.17428 0.81411 0.72571 0.68949 0.85846 0.87465 0.92187 0.11676 0.11441 0.18826 1.17431 0.81418 0.73254 0.62386 0.81435 0.95389 0.87476 0.03831 0.18238 0.14389 1.17433 0.81419 0.73361 0.60959 0.91590 0.78734 0.93106 0.12688 0.07624 0.18353 1.17431 0.81419 0.73474 0.72370 0.76938 0.96425 0.88857 0.06683 0.17098 0.15731 1.17459 0.81401 0.79183 0.26619 0.81400 0.90743 0.74048 0.08164 0.06876 0.14447 1.17437 0.81386 0.76141 0.33965 0.93562 0.82275 0.81375 -0.13551 -0.07781 0.18823 1.17441 0.81414 0.74483 0.61660 0.92536 0.70879 0.95326 0.14852 0.05877 0.18499 1.17440 0.81414 0.74414 0.61570 0.76520 0.94516 0.87741 0.05814 0.18277 0.14009 1.17428 0.81384 0.74577 0.49068 0.89159 0.91987 0.81777 -0.11497 -0.02777 0.22726 1.17451 0.81389 0.78742 0.23521 0.86026 0.85817 0.77586 0.08563 0.13961 0.14196 1.17439 0.81408 0.76505 0.30922 0.83248 0.81911 0.91638 0.08395 -0.06963 -0.14058 1.17436 0.81403 0.75459 0.53670 0.95442 0.90501 0.76324 0.18593 0.00182 0.22993 1.17439 0.81399 0.75511 0.57218 0.95822 0.90961 0.73961 0.15935 0.03919 0.21319 1.17443 0.81410 0.75816 0.54149 0.92504 0.93062 0.74144 0.03181 0.06920 0.23331 1.17439 0.81414 0.75375 0.54000 0.90734 0.94215 0.76193 -0.02576 0.13799 0.23908 1.17430 0.81404 0.74533 0.54569 0.84497 0.88633 0.91086 0.21908 -0.00757 0.20163 1.17436 0.81407 0.75508 0.54069 0.81442 0.92005 0.88648 0.16071 0.12468 0.15771 1.17450 0.81393 0.74810 0.67018 0.86814 0.82657 0.83675 0.15366 -0.00210 0.00307 1.17442 0.81412 0.75714 0.53133 0.81229 0.88408 0.90715 0.19696 -0.00895 0.13281 1.17437 0.81411 0.75287 0.53538 0.82628 0.92097 0.87211 0.18734 0.16292 0.01402 0.50543 0.29142 0.51053 0.23787 0.50976 0.23589 0.50967 0.30843 0.51358 0.27407 0.50963 0.29905 0.51167 0.21582 0.51790 0.21265 0.51144 0.28346 0.51573 0.26976 0.51567 0.26920 0.51171 0.28981 0.50956 0.20246 0.50967 0.21466 0.51479 0.25014 0.51485 0.24729 0.51306 0.22684 0.50978 0.20437 0.51399 0.24846 0.51082 0.22790 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 Cl O O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.062535 -0.246679 -0.226428 -0.240845 -0.078748 -0.230086 -0.259708 -0.477992 -0.352479 -0.352671 -0.464239 0.196606 0.363677 -0.329678 -0.317169 0.061681 0.127492 0.495532 -0.320028 -0.334836 -0.219605 -0.245031 -0.334665 -0.348257 -0.092804 -0.201343 -0.260363 0.203151 0.251597 0.254348 0.181899 0.212347 0.191322 0.272506 0.269450 0.205107 0.214511 0.215132 0.198482 0.287978 0.275668 0.235068 0.237864 0.260093 0.285849 0.237544 0.261283 0.00000 1.48501302e-01 -1.72722740e-01 -6.09507342e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3775 -0.4390 -1.5492 1.6539 -189.4541 -157.9982 -162.1131 12.1053 8.9033 10.9415 -19.5990 11.8570 7.7420 12.1053 8.9033 10.9415 58.1160 -207.5329 72.9771 22.1997 -72.9598 38.1917 3.3093 -11.7733 50.5183 16.7273 -9932.3488 -6950.2549 -873.4836 812.0970 358.4443 177.6751 256.4155 200.8966 146.0032 -3043.8273 -1629.7449 -1495.4684 226.0435 118.3007 19.8145 0 -1622.5183375 4.341E-9 2.498E-5 -14.5713655,8.8153808,5.7559847,9.0000141,6.6193751,8.1347194 C01 [X(C20H20Cl1N3O3)] 0.1485013 -0.1727227 -0.6095073 @ 0.000002977 0.000054306 -0.000043250 -0.000018769 0.000011628 -0.000015155 0.000016622 -0.000011160 -0.000007440 -0.000054254 -0.000006395 -0.000021587 0.000029284 0.000034092 -0.000043919 -0.000012681 0.000044692 -0.000025431 0.000019674 -0.000011480 0.000045245 -0.000022320 0.000021445 0.000056253 0.000038423 0.000010628 0.000045695 -0.000017345 -0.000066042 0.000025552 -0.000019965 -0.000015915 -0.000005764 -0.000012836 -0.000036891 0.000017135 0.000042276 -0.000048354 0.000008795 0.000003800 0.000008713 -0.000009546 0.000020754 -0.000009993 -0.000012317 -0.000067148 -0.000055253 -0.000004775 0.000091049 0.000035949 0.000031548 -0.000000736 0.000024844 -0.000020524 0.000013515 0.000045247 -0.000000255 0.000021996 0.000041452 -0.000000014 -0.000041154 -0.000014977 -0.000013133 0.000012168 0.000000991 -0.000001553 -0.000012522 -0.000008663 -0.000024736 -0.000004289 -0.000036393 -0.000005973 0.000010218 -0.000064127 0.000085795 0.000007886 -0.000001898 0.000037166 -0.000009056 0.000022275 -0.000032935 0.000009019 -0.000019148 -0.000026706 -0.000019433 0.000015034 -0.000000392 -0.000004079 -0.000005233 -0.000014315 -0.000007706 0.000009678 -0.000022451 0.000005150 0.000008401 -0.000003464 -0.000001565 0.000017482 -0.000012169 0.000010838 0.000010165 -0.000011426 -0.000000189 0.000001740 -0.000007406 -0.000009421 -0.000005498 0.000004675 -0.000003694 -0.000010568 -0.000004191 0.000005254 0.000005160 0.000008417 -0.000007881 0.000002343 0.000011872 -0.000012186 -0.000001979 -0.000013693 -0.000005080 -0.000013743 -0.000002795 0.000003914 -0.000002971 -0.000001091 -0.000000349 -0.000006520 -0.000002600 0.000000387 0.000014262 0.000008181 -0.000008172 0.000013109 0.000010916 0.000002766 -0.000001456 0.000000392 0.000004858 0.000001022 0.000013369 365.6852999999997 AuxInfo=1/0/N:22,21,26,27,24,20,19,9,10,14,15,23,8,11,25,18,16,13,12,17,1,5,7,6,3,4,2/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:47ClOO1O1NNNCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s5;s6s7;s3s6s8;s6;s2s9;s2s10;s13;s4s7s16;s7;s13;s16;s19;s20s21;s18;s18;s1s23;s24;s25s26;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s19;s20;s21;s22;s23;s24;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000063405 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C20H20ClN3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 365.6852999999997 0 1 AuxInfo=1/0/N:22,21,26,27,24,20,19,9,10,14,15,23,8,11,25,18,16,13,12,17,1,5,7,6,3,4,2/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:47ClOO1O1NNNCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s5;s6s7;s3s6s8;s6;s2s9;s2s10;s13;s4s7s16;s7;s13;s16;s19;s20s21;s18;s18;s1s23;s24;s25s26;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s19;s20;s21;s22;s23;s24;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4379.inp" -scrdir="/scratch/" chk=000063405-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000063405 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 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000041 0.052439 0.013456 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.366089e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2521.0745566359 318 740 318 101 101 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 365.6852999999997 AuxInfo=1/0/N:22,21,26,27,24,20,19,9,10,14,15,23,8,11,25,18,16,13,12,17,1,5,7,6,3,4,2/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:47ClOO1O1NNNCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s5;s6s7;s3s6s8;s6;s2s9;s2s10;s13;s4s7s16;s7;s13;s16;s19;s20s21;s18;s18;s1s23;s24;s25s26;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s19;s20;s21;s22;s23;s24;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.266460 0.000000 8.498899 5.240039 0.000000 6.786336 10.218485 6.010637 0.000000 7.375282 2.902164 2.817803 7.333336 0.000000 6.797940 6.632564 2.333435 4.112443 3.791066 0.000000 5.244569 8.182540 4.573728 2.357682 5.322387 2.433853 0.000000 6.400770 4.294230 2.467783 6.050325 1.464497 2.513700 3.940163 0.000000 8.442080 2.487098 3.050791 8.335938 1.487681 4.426124 6.336093 2.474489 0.000000 6.960506 2.482006 4.270604 8.089990 1.486880 4.935477 5.995726 2.447543 2.448741 0.000000 5.461679 7.204111 3.696614 3.648572 4.382786 1.473122 1.484451 2.926279 5.182191 5.196582 0.000000 7.257398 5.300949 1.259399 5.305519 2.511812 1.416735 3.543547 1.547109 3.113826 3.819198 2.553739 0.000000 7.823833 7.799114 2.867756 3.694839 5.021741 1.437597 2.874003 3.877701 5.512668 6.261737 2.415459 2.514400 0.000000 9.570512 1.474283 4.136402 9.622475 2.472792 5.825564 7.694139 3.808025 1.535690 2.869917 6.634406 4.444585 6.840083 0.000000 8.322387 1.470741 5.084596 9.412673 2.473103 6.213850 7.421473 3.791990 2.873080 1.537953 6.646263 4.954429 7.444700 2.402754 0.000000 7.635921 8.980350 4.174780 2.425171 6.120505 2.435714 2.453966 4.876803 6.789258 7.218595 2.715852 3.698496 1.428350 8.119425 8.473659 0.000000 6.469935 9.142139 4.882232 1.266221 6.241306 2.868308 1.416465 4.918188 7.162691 7.087712 2.464682 4.120836 2.559818 8.495482 8.432421 1.498254 0.000000 4.109450 8.471851 5.610805 2.894909 5.759942 3.653616 1.435241 4.470527 6.944707 6.095037 2.529412 4.505182 4.283318 8.223072 7.533226 3.814238 2.508795 0.000000 9.162262 8.033086 2.880279 4.856521 5.493235 2.514328 4.288962 4.599366 5.664327 6.883857 3.704097 3.087414 1.415496 6.878472 7.893328 2.462907 3.845549 5.697779 0.000000 8.839558 10.200577 5.162747 2.863014 7.389189 3.741859 3.736778 6.211495 7.958470 8.552588 4.092397 4.918352 2.458922 9.243865 9.748783 1.416442 2.500034 4.996248 2.836438 0.000000 10.168561 9.378897 4.187779 5.067941 6.876136 3.783321 5.113158 5.990041 7.025330 8.267561 4.790469 4.472502 2.440038 8.179516 9.247087 2.822368 4.314776 6.528689 1.410707 2.439145 0.000000 10.032358 10.385591 5.176959 4.253552 7.721037 4.270039 4.902301 6.686111 8.067170 9.020969 4.954649 5.236675 2.835260 9.278154 10.101223 2.450437 3.800155 6.245121 2.460846 1.406849 1.416587 0.000000 2.781523 8.370008 6.229240 4.167465 5.867925 4.294093 2.467962 4.607612 6.996064 5.969390 2.946473 5.010987 5.162760 8.287263 7.459376 4.883335 3.712119 1.421246 6.548272 6.107192 7.486503 7.306538 0.000000 4.629937 9.162507 6.373563 2.903471 6.524901 4.655292 2.485203 5.391889 7.831970 6.755497 3.784448 5.398453 5.115579 8.980959 8.076745 4.460659 3.040141 1.420808 6.491646 5.459332 7.194398 6.763468 2.455152 0.000000 1.826281 8.944995 7.398580 5.115206 6.682517 5.613810 3.747236 5.587273 7.893559 6.498333 4.322818 6.193323 6.511195 9.067320 7.908404 6.177060 4.894865 2.436666 7.905172 7.354956 8.836734 8.604849 1.406120 2.803767 0.000000 4.103230 9.693665 7.530824 4.171545 7.271632 5.900045 3.766788 6.252967 8.644704 7.231158 4.931283 6.517867 6.482299 9.709606 8.499774 5.859871 4.421190 2.447314 7.866681 6.839171 8.600659 8.160532 2.819738 1.408813 2.413363 0.000000 2.796423 9.600984 8.008166 5.155326 7.358426 6.330050 4.288151 6.357616 8.688661 7.122991 5.176152 6.885369 7.108673 9.762853 8.428201 6.622648 5.217833 2.853348 8.516243 7.705318 9.362761 9.014586 2.465869 2.464188 1.405528 1.415486 0.000000 5.992877 4.586878 3.177811 6.337093 2.159714 2.773777 4.078627 1.125637 2.729601 2.861752 2.835159 2.181459 4.165035 4.176598 4.265675 5.140219 5.163866 4.576820 4.899304 6.481721 6.285703 6.972095 4.427115 5.697510 5.432551 6.504968 6.410232 0.000000 5.638585 4.799487 3.181172 5.570191 2.088466 2.759536 3.457197 1.107998 3.402199 2.543189 2.798962 2.169809 4.120735 4.560050 3.973270 4.844092 4.563509 3.695448 5.081221 6.228214 6.404929 6.901999 3.847497 4.485523 4.701362 5.242977 5.355616 1.791393 0.000000 8.944690 3.428898 2.349235 8.040684 2.116085 4.025122 6.203590 2.695593 1.102305 3.395512 5.020250 2.739094 4.897657 2.165011 3.848729 6.258466 6.844584 7.017590 4.825973 7.313375 6.137115 7.269282 7.224305 7.926816 8.259164 8.883020 9.051618 3.002923 3.732403 0.000000 8.156901 2.776082 3.779420 8.676899 2.157825 4.728823 6.541767 2.789349 1.120310 2.755270 5.264374 3.604673 5.884395 2.178759 3.316052 7.140287 7.470426 7.101100 6.088285 8.339884 7.460092 8.484278 6.948780 8.118869 7.826998 8.878116 8.761678 2.574383 3.723779 1.810534 0.000000 6.371834 3.429230 4.580659 7.598183 2.125245 4.945218 5.591772 2.658175 3.404360 1.107086 5.046547 3.997293 6.264101 3.856979 2.170701 7.041508 6.711417 5.491483 7.052051 8.393744 8.395609 9.000626 5.405812 5.982831 5.793881 6.343679 6.264685 3.208319 2.270830 4.222280 3.769966 0.000000 6.518223 2.765768 4.884007 8.439983 2.167793 5.250411 6.206897 2.779287 2.765552 1.119809 5.294890 4.276693 6.644942 3.312754 2.175311 7.587367 7.408224 6.233188 7.312299 8.955004 8.717947 9.460530 5.859876 7.031454 6.334811 7.429268 7.118803 2.739382 2.922248 3.777263 2.599478 1.803152 0.000000 5.671052 7.857168 4.315738 3.951071 5.139772 2.101344 2.133135 3.697131 5.721969 5.980953 1.108612 3.266495 2.666071 7.233621 7.437903 2.874178 2.817616 3.149592 3.791694 4.069310 4.746890 4.867116 3.339092 4.481136 4.732861 5.589694 5.721070 3.330306 3.746102 5.485961 5.642481 5.942118 5.935982 0.000000 4.754987 6.536585 3.912642 4.455715 3.835973 2.121534 2.109167 2.401731 4.727992 4.412628 1.094967 2.658326 3.363363 6.153682 5.921156 3.782347 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8.907242 10.651022 10.270631 11.077669 7.818128 8.511418 8.089450 8.766517 8.568972 4.984075 4.653293 4.886404 4.108590 2.552643 2.477180 8.156535 6.548764 3.661964 4.113622 0.000000 8.843220 2.122880 4.957873 9.312360 2.744257 6.292690 7.506157 4.070705 3.277697 2.175892 6.865873 5.001307 7.407828 2.672864 1.111116 8.405475 8.394435 7.654266 7.803782 9.617504 9.095321 9.934410 7.769170 8.049270 8.232150 8.509341 8.604556 4.778625 4.175785 4.051913 3.996560 2.477372 3.094900 7.745014 6.257417 2.461510 3.659975 1.810495 0.000000 9.514698 7.317406 2.338677 5.809667 5.001420 2.766215 4.937562 4.325947 4.932149 6.457728 4.107098 2.855297 2.174738 6.072077 7.341642 3.450220 4.726437 6.294366 1.090015 3.926293 2.179253 3.450022 7.023926 7.148769 8.367649 8.479640 9.046126 4.624635 5.007203 3.992771 5.373923 6.779302 6.888853 4.230308 4.784561 5.958524 6.423996 8.390547 7.272378 0.000000 8.926605 11.092612 6.148410 2.517818 8.239565 4.591304 4.036041 7.017800 8.907906 9.318116 4.691545 5.821537 3.437168 10.199590 10.551187 2.156267 2.657372 5.098315 3.930152 1.094612 3.444622 2.190607 6.249580 5.373021 7.393020 6.682756 7.615576 7.277620 6.903624 8.317342 9.278279 9.062310 9.709461 4.647446 5.752015 10.047113 10.850355 11.409361 10.407095 5.019755 0.000000 11.188316 9.748070 4.673233 6.137305 7.438856 4.673498 6.183747 6.695659 7.406943 8.882202 5.768298 5.169271 3.428705 8.456561 9.749427 3.917813 5.409550 7.602796 2.165948 3.432222 1.095452 2.180681 8.533861 8.270797 9.892665 9.676349 10.437364 6.989287 7.217618 6.428644 7.855550 9.101465 9.348567 5.688624 6.690553 8.221970 8.747967 10.806736 9.572426 2.499725 4.355763 0.000000 10.965042 11.414480 6.185391 4.915907 8.785550 5.364367 5.870139 7.775346 9.096053 10.097507 6.007135 6.313786 3.929805 10.272174 11.150185 3.443038 4.671896 7.164538 3.450187 2.174473 2.183296 1.094570 8.249529 7.594779 9.519907 8.970941 9.875075 8.060243 7.986889 8.260911 9.521642 10.072703 10.549996 5.864406 7.082349 10.037590 10.730804 12.136716 10.950561 4.352256 2.534561 2.514518 0.000000 2.879775 8.131334 6.075674 4.660595 5.686732 4.101576 2.722219 4.379491 6.641214 5.849351 2.676640 4.824241 5.041946 8.006495 7.378216 4.935488 4.000278 2.201312 6.353109 6.179271 7.343459 7.276440 1.093720 3.457431 2.162943 3.911857 3.441890 3.946873 3.832659 6.856377 6.443893 5.470062 5.586063 2.795543 2.175252 8.424896 8.763019 7.761934 7.810533 6.749032 6.429187 8.347762 8.240415 0.000000 5.720438 9.486659 6.286568 2.397199 6.796492 4.707810 2.716587 5.711350 8.087905 7.169670 4.112689 5.470324 4.914989 9.195136 8.412513 4.129785 2.785894 2.179194 6.208225 4.959059 6.768375 6.244166 3.443412 1.090627 3.894311 2.175125 3.450440 6.162628 4.869892 8.073639 8.495297 6.409751 7.582697 4.842319 4.408084 9.074002 10.163656 8.925826 8.254087 6.935102 4.800539 7.826424 7.007094 4.363591 0.000000 4.966881 10.372732 8.243743 4.655131 8.022141 6.741433 4.648287 7.095244 9.437228 7.942641 5.887909 7.315724 7.228668 10.418547 9.112302 6.532188 5.103723 3.436603 8.574806 7.395865 9.229371 8.715750 3.914589 2.166693 3.407385 1.094859 2.170940 7.445661 6.059670 9.674257 9.746603 6.989165 8.223278 6.581741 5.795733 10.375569 11.446362 9.343932 9.023695 9.216176 7.146515 10.293574 9.462175 5.006539 2.497786 0.000000 2.934465 10.207766 8.995337 6.156680 8.150054 7.388856 5.381080 7.245944 9.495355 7.757222 6.236425 7.878430 8.195853 10.494590 8.984905 7.708322 6.291182 3.946382 9.601060 8.769436 10.451830 10.089589 3.453703 3.458347 2.179532 2.193573 1.093065 7.283561 6.221474 9.934142 9.542865 6.853893 7.708670 6.763952 5.787552 10.695858 11.465176 9.005231 9.175777 10.114077 8.638466 11.526175 10.934930 4.336364 4.358775 2.519113 0.000000 C20H20ClN3O3 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 0 365.6852999999997 AuxInfo=1/0/N:22,21,26,27,24,20,19,9,10,14,15,23,8,11,25,18,16,13,12,17,1,5,7,6,3,4,2/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:47ClOO1O1NNNCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s5;s6s7;s3s6s8;s6;s2s9;s2s10;s13;s4s7s16;s7;s13;s16;s19;s20s21;s18;s18;s1s23;s24;s25s26;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s19;s20;s21;s22;s23;s24;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1586023 0.1311270 0.0776012 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= 21321 NPrTT= 108506 LenC2= 17478 LenP2D= 53371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 6.41D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 301 302 303 303 303 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1622.03324403110 -1621.56971781354 0.463526217568 -1622.34159412754 -0.771876314002 -1622.44051015440 -0.098916026863 -1622.51050574658 -0.069995592182 -1622.51670028255 -0.006194535970 -1622.51822116379 -0.001520881241 -1622.51837424990 -0.000153086104 -1622.51841445026 -0.000040200359 -1622.51830328927 0.000111160984 -1622.51831074495 -0.000007455676 -1622.51830311808 0.000007626863 -1622.51831382497 -0.000010706883 -1622.51831438823 -0.000000563259 -1622.51831439547 -0.000000007241 -1622.51831439601 -0.000000000538 -1622.51831439610 -0.000000000091 -1622.51831439614 -0.000000000039 -1622.51831440 18 1.615617939269e+03 -8.843784347562e+03 3.084573537262e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326356 IEndB= 326356 NGot= 402653184 MDV= 402444911 LenX= 402444911 LenY= 402343346 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652392 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.19D-14 1.00D-09 XBig12= 6.73D+02 1.19D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.19D-14 1.00D-09 XBig12= 2.58D+02 2.94D+00. 141 vectors produced by pass 2 Test12= 2.19D-14 1.00D-09 XBig12= 6.12D-01 8.71D-02. 141 vectors produced by pass 3 Test12= 2.19D-14 1.00D-09 XBig12= 3.75D-04 1.64D-03. 109 vectors produced by pass 4 Test12= 2.19D-14 1.00D-09 XBig12= 8.76D-08 2.36D-05. 12 vectors produced by pass 5 Test12= 2.19D-14 1.00D-09 XBig12= 1.50D-11 2.24D-07. 3 vectors produced by pass 6 Test12= 2.19D-14 1.00D-09 XBig12= 3.81D-15 4.08D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 688 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 264.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.254 14.684 352.489 -25.530 2.604 175.833 474.132 31.563 606.435 -73.771 29.642 342.471 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9649S Fri Jun 2 12:44:43 2017 -100.71357 -18.76034 -18.75880 -18.75344 -14.07082 -14.06677 -14.00729 -10.02919 -10.02330 -10.00859 -9.98244 -9.97948 -9.97586 -9.95736 -9.94166 -9.93820 -9.93814 -9.93761 -9.93128 -9.93075 -9.93045 -9.92701 -9.92414 -9.92398 -9.92276 -9.92178 -9.92148 -9.19258 -7.01835 -7.00459 -7.00429 -0.98064 -0.96969 -0.93284 -0.91845 -0.87098 -0.85451 -0.82001 -0.79616 -0.77168 -0.72395 -0.71258 -0.70170 -0.69931 -0.69445 -0.68221 -0.66047 -0.61858 -0.61791 -0.59102 -0.58007 -0.57283 -0.56375 -0.53055 -0.51430 -0.50964 -0.50573 -0.49281 -0.47546 -0.46842 -0.46046 -0.45332 -0.44070 -0.43797 -0.42910 -0.42525 -0.42244 -0.41675 -0.41304 -0.40908 -0.39905 -0.39787 -0.39125 -0.37906 -0.37661 -0.37046 -0.36972 -0.36419 -0.36248 -0.35211 -0.34987 -0.34603 -0.33781 -0.33504 -0.33257 -0.32642 -0.31852 -0.31062 -0.30670 -0.28031 -0.27766 -0.27406 -0.25881 -0.24621 -0.24033 -0.22792 -0.22455 -0.22038 -0.21540 -0.20356 -0.17955 -0.09780 -0.06774 -0.06140 -0.05362 -0.03563 -0.02810 -0.00400 0.04347 0.04973 0.05198 0.06640 0.07488 0.08149 0.08622 0.09121 0.09629 0.09821 0.10338 0.10836 0.11658 0.12211 0.12340 0.12727 0.12818 0.13276 0.13595 0.13790 0.14704 0.14902 0.15157 0.15514 0.15988 0.16728 0.17079 0.17904 0.18368 0.18573 0.18825 0.19386 0.19703 0.20371 0.20739 0.21342 0.21461 0.21844 0.22392 0.23393 0.23738 0.24619 0.25073 0.25390 0.26163 0.26380 0.26868 0.27596 0.27753 0.28488 0.29166 0.30465 0.30575 0.30812 0.30938 0.31473 0.31706 0.32803 0.33105 0.33338 0.33604 0.34031 0.34194 0.34835 0.35490 0.35666 0.35848 0.36256 0.36592 0.36997 0.37094 0.37837 0.38198 0.38535 0.39281 0.39637 0.39828 0.40048 0.40456 0.40705 0.40999 0.41965 0.43405 0.43747 0.44524 0.44801 0.45889 0.46225 0.46717 0.46894 0.47698 0.47830 0.48394 0.50004 0.50978 0.51904 0.52532 0.53941 0.54805 0.57117 0.57429 0.58583 0.59754 0.60354 0.60704 0.60884 0.61746 0.63319 0.64379 0.66475 0.66933 0.67479 0.68259 0.68758 0.70938 0.72254 0.72963 0.73329 0.75055 0.76753 0.77310 0.77999 0.81191 0.82524 0.83889 0.84983 0.86063 0.86540 0.88932 0.89026 0.89535 0.90056 0.90535 0.91760 0.92393 0.92509 0.94563 0.94745 0.96183 0.96789 0.97823 0.98324 0.99421 1.00230 1.01258 1.01590 1.02244 1.03038 1.05355 1.06999 1.08592 1.09484 1.11125 1.11973 1.12927 1.14090 1.14254 1.15506 1.15848 1.17180 1.17495 1.18885 1.21845 1.23703 1.24619 1.25557 1.27968 1.30029 1.31879 1.35681 1.44668 1.45710 1.48246 1.50471 1.53406 1.55214 1.67556 1.70056 1.70625 5.86514 5.89746 5.90087 8.80649 22.25152 22.31779 22.41263 22.48809 22.50079 22.51481 22.52326 22.54493 22.55236 22.56450 22.58094 22.59145 22.62134 22.62335 22.64878 22.66302 22.66409 22.67649 22.75295 22.76433 31.50962 31.53411 31.53891 41.52260 41.53650 41.55549 217.70915 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 Cl O O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.062571 -0.246727 -0.226389 -0.240930 -0.078921 -0.230048 -0.259859 -0.477810 -0.352382 -0.352545 -0.464072 0.196415 0.363638 -0.329595 -0.317154 0.061549 0.127670 0.495772 -0.319987 -0.334764 -0.219561 -0.245040 -0.334839 -0.348425 -0.092737 -0.201317 -0.260352 0.203146 0.251565 0.254347 0.181859 0.212322 0.191283 0.272477 0.269406 0.205066 0.214494 0.215148 0.198447 0.288012 0.275660 0.235055 0.237875 0.260087 0.285886 0.237540 0.261306 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl O O O N N N C C C C C C C C C C C C C C C C C C C C -0.062571 -0.246727 -0.226389 -0.240930 -0.078921 -0.230048 -0.259859 -0.023099 0.083823 0.051060 0.077811 0.196415 0.363638 0.089966 0.096441 0.061549 0.127670 0.495772 -0.031975 -0.059104 0.015494 -0.007165 -0.074751 -0.062539 -0.092737 0.036224 0.000954 0.00000 -1.94473788e-01 1.20928392e-01 -6.09051585e-01 2.65254172e+02 1.46840064e+01 3.52489388e+02 -2.55303495e+01 2.60394617e+00 1.75832745e+02 -6.2258 -0.0014 -0.0007 0.0004 3.3231 5.1300 15.9537 19.2709 30.8984 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.8971 19.1907 30.8852 42.6274 45.6516 58.6140 83.5786 103.6923 125.7851 132.1832 157.9707 171.7177 184.4050 204.1378 227.6139 236.8692 246.9852 275.8223 289.4437 317.3094 326.9435 343.0698 360.2681 377.7692 393.9006 403.2074 413.6793 433.4141 440.1828 452.0837 467.0053 487.3179 516.4899 555.7678 568.7910 569.9548 585.2598 619.6540 639.0895 656.8204 677.2464 680.6591 702.0216 734.0187 762.8573 766.1163 782.1252 783.9794 789.9116 811.7437 842.3321 853.0350 859.4116 874.6300 886.3042 897.8659 906.8923 968.5981 975.1685 980.2623 982.3679 998.2108 1005.4793 1016.2353 1028.1493 1037.6529 1052.9695 1054.4808 1076.9791 1083.7933 1090.4644 1102.2014 1104.5415 1122.1846 1139.9989 1147.7328 1156.6238 1176.3458 1183.9395 1190.6745 1195.6122 1228.1542 1233.7375 1238.5892 1271.7678 1289.7408 1290.7531 1299.3853 1301.8291 1320.0709 1324.4633 1339.3482 1350.3710 1364.3203 1371.1491 1373.0466 1382.9358 1388.1330 1396.6185 1428.2738 1442.1251 1442.8535 1447.7610 1450.3780 1454.5398 1465.5886 1468.0269 1474.3027 1495.1219 1568.6416 1574.2522 1593.6019 1603.4579 1608.1842 1625.3682 2788.6495 2856.7143 2867.2951 2959.4736 2969.3285 2977.0144 3000.6354 3022.3151 3075.1508 3081.9021 3088.0997 3139.5298 3147.9883 3150.6327 3154.8044 3162.5803 3171.6495 3179.8750 3204.5692 3208.6559 6.9820 6.7136 4.0429 4.9927 5.3472 6.6173 5.4107 5.6682 5.5546 6.0790 4.9864 6.1807 5.3436 3.8196 5.7741 2.1461 3.7479 4.0921 6.6529 2.2305 5.5926 6.4107 2.7195 7.2728 1.9786 7.4967 4.2954 4.9160 3.3385 5.3316 2.9266 5.6416 3.6310 5.2535 3.4594 3.9840 5.8560 2.5054 5.6836 6.6873 3.4987 2.8209 5.4738 5.5314 4.3564 2.3504 1.9099 1.4967 4.5717 3.8988 1.6034 1.7317 3.6452 3.3479 1.6012 1.4177 2.5329 1.3831 1.4025 4.8681 2.1418 1.3430 2.5626 2.9935 2.1714 2.1933 2.0492 2.9408 2.0084 3.7990 2.3433 2.2632 2.1984 2.9985 2.8425 2.6516 2.5955 1.1152 1.0952 2.0810 1.1313 2.2073 1.8384 1.4584 1.2695 1.3470 1.3762 1.3957 1.5392 1.5105 2.2191 1.2416 1.6761 1.5827 1.2807 3.8001 1.6953 4.5253 1.8632 2.9775 1.1037 1.0948 1.9946 1.1885 1.1215 1.2441 1.8897 2.5621 1.1547 7.0757 7.4096 8.1095 7.2689 7.7996 8.3388 1.0699 1.0704 1.0689 1.0661 1.0661 1.0724 1.0847 1.0898 1.0890 1.0971 1.0983 1.0869 1.0915 1.0888 1.0914 1.0920 1.0988 1.0957 1.0956 1.0947 0.0010 0.0015 0.0023 0.0053 0.0066 0.0134 0.0223 0.0359 0.0518 0.0626 0.0733 0.1074 0.1071 0.0938 0.1763 0.0709 0.1347 0.1834 0.3284 0.1323 0.3522 0.4445 0.2080 0.6115 0.1809 0.7181 0.4331 0.5441 0.3811 0.6420 0.3761 0.7894 0.5707 0.9561 0.6594 0.7625 1.1818 0.5668 1.3677 1.6998 0.9455 0.7700 1.5894 1.7559 1.4937 0.8128 0.6884 0.5420 1.6807 1.5136 0.6703 0.7424 1.5863 1.5089 0.7411 0.6734 1.2274 0.7645 0.7858 2.7561 1.2178 0.7885 1.5264 1.8215 1.3524 1.3914 1.3386 1.9266 1.3725 2.6291 1.6417 1.6199 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