Gaussian 09 GINC-KIMIK2020 CBGUSER 000187741 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 352.2576999999998 0 1 AuxInfo=1/0/N:20,27,28,25,26,21,24,10,14,13,12,15,19,17,23,22,8,11,16,18,9,6,7,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3/rA:50OOONNCCCCCC3CCCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s4s7;s1s6;s6;s6;s7;s8;s4s10;s11s13;s5s9;s12s16;s1s11;s17;s4;s15;s3s18;s5s19;s21s22;s19;s23;s25;s26s27;s8;s9;s10;s10;s12;s12;s13;s13;s14;s14;s2;s5;s20;s20;s20;s21;s24;s25;s26;s3;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17394.inp" -scrdir="/scratch/" chk=000187741.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000187741 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 16 17 18 19 19 20 20 20 21 21 22 23 24 25 25 26 26 27 27 28 9 18 7 39 22 48 8 14 20 16 23 40 7 9 10 11 8 12 13 29 16 30 14 31 32 15 18 17 33 34 15 35 36 37 38 21 17 19 22 23 25 41 42 43 24 44 24 26 45 27 46 28 47 28 49 50 1.4977 1.3878 1.4386 0.9811 1.3755 0.9891 1.5033 1.5006 1.4962 1.4105 1.4031 1.0026 1.5578 1.5681 1.5424 1.5113 1.5657 1.5453 1.5593 1.1202 1.4873 1.1063 1.5357 1.1064 1.1114 1.3888 1.4039 1.4831 1.1093 1.1125 1.4988 1.1079 1.116 1.1131 1.1163 1.4071 1.3935 1.4377 1.402 1.4391 1.4091 1.1009 1.1014 1.1016 1.3996 1.0877 1.4085 1.4122 1.0877 1.3824 1.0875 1.3814 1.0847 1.4222 1.088 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A101 A102 A103 A104 A105 9 7 22 8 8 14 16 16 23 7 7 7 9 9 10 2 2 2 6 6 8 4 4 4 7 7 13 1 1 1 6 6 16 6 6 6 14 14 31 6 6 15 7 7 7 17 17 33 8 8 8 15 15 35 4 4 4 10 10 37 11 11 13 5 5 9 12 12 16 1 1 11 17 17 23 4 4 4 41 41 42 15 15 24 3 3 18 5 5 19 21 21 22 19 19 27 23 23 28 25 25 28 26 26 27 1 2 3 4 4 4 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 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 18 39 48 14 20 20 23 40 40 9 10 11 10 11 11 6 8 12 8 12 12 7 13 29 13 29 29 6 16 30 16 30 30 14 31 32 31 32 32 15 18 18 17 33 34 33 34 34 15 35 36 35 36 36 10 37 38 37 38 38 13 21 21 9 17 17 16 19 19 11 22 22 23 25 25 41 42 43 42 43 43 24 44 44 18 24 24 19 26 26 22 45 45 27 46 46 28 47 47 28 49 49 27 50 50 106.5158 110.5227 110.985 114.1533 110.7022 109.2129 107.8201 124.8391 126.2707 117.6259 110.8535 105.5362 111.7493 100.044 110.1273 111.6899 104.4792 107.1762 106.6125 112.8437 113.7948 112.5131 106.001 110.5775 113.2266 106.7753 107.6889 106.2541 107.4144 102.3454 111.2488 114.5347 114.0721 113.7857 110.583 108.9171 108.4291 109.1449 105.6576 126.6926 110.1233 123.0073 110.2583 109.4636 110.601 111.148 109.371 105.9208 115.2428 109.0204 107.9147 109.3752 109.0345 105.8326 112.9131 106.344 111.9032 109.0442 109.054 107.3724 118.7352 116.9509 124.2119 124.2683 109.6683 126.0634 123.3733 129.0913 107.5342 112.1542 128.3602 119.454 106.7818 134.1577 119.0604 109.1037 114.5001 109.0195 108.6958 106.9093 108.3448 120.8506 119.8621 119.286 118.336 123.6317 118.0309 108.1618 130.0101 121.8128 121.337 119.4296 119.2188 118.8201 119.7122 121.4677 117.2188 120.8472 121.9339 121.397 120.1958 118.4072 121.6906 119.9162 118.3931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 18 18 18 9 9 39 39 39 48 48 14 14 14 20 20 20 8 8 8 20 20 20 8 8 8 14 14 14 23 23 40 40 16 16 40 40 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 9 9 10 10 2 2 2 6 6 6 12 12 12 2 2 2 6 6 6 8 8 8 4 4 4 7 7 7 29 29 29 1 1 6 6 30 30 6 6 6 31 31 31 32 32 32 6 6 18 18 6 6 15 15 7 7 33 33 34 34 8 8 35 35 36 36 11 11 13 13 5 5 9 9 12 12 16 16 1 1 11 11 17 17 25 25 17 17 23 23 15 15 44 44 3 3 18 18 5 5 19 19 19 19 46 46 23 23 47 47 25 25 49 49 1 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 9 9 9 18 18 7 7 7 22 22 8 8 8 8 8 8 14 14 14 14 14 14 20 20 20 20 20 20 16 16 16 16 23 23 23 23 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 17 17 17 17 17 17 15 15 15 15 15 15 21 21 21 21 17 17 17 17 19 19 19 19 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 6 16 30 11 22 6 8 12 18 24 7 13 29 7 13 29 10 37 38 10 37 38 41 42 43 41 42 43 9 17 9 17 19 26 19 26 2 8 12 2 8 12 2 8 12 1 16 30 1 16 30 1 16 30 14 31 32 14 31 32 14 31 32 15 18 15 18 15 18 4 13 29 4 13 29 4 13 29 17 33 34 17 33 34 17 33 34 15 35 36 15 35 36 15 35 36 5 17 5 17 5 17 4 37 38 4 37 38 4 37 38 13 21 13 21 1 22 1 22 16 19 16 19 16 19 11 21 11 21 11 21 24 44 24 44 12 19 12 19 23 25 23 25 3 24 3 24 5 26 5 26 27 46 27 46 22 45 22 45 21 45 21 45 28 47 28 47 28 49 28 49 27 50 27 50 26 50 26 50 20.3491 -98.8004 140.7854 -10.4253 167.4913 73.8523 -171.2826 -50.2205 -179.2277 0.324 -6.7871 117.4741 -126.0836 116.9248 -118.8139 -2.3716 -46.6777 -166.2236 76.8227 -171.1882 69.2659 -47.6877 59.1626 -62.8858 175.5843 -174.3303 63.6214 -57.9085 178.469 -1.4772 9.6959 -170.2502 1.8994 -179.531 170.4674 -10.963 -75.1022 171.353 45.7227 55.2068 -58.3381 176.0317 174.4222 60.8773 -64.7529 -135.0434 -18.4374 112.7536 95.0625 -148.3316 -17.1406 -21.483 95.123 -133.6861 7.4116 -114.902 129.4113 140.7418 18.4282 -97.2585 -109.0036 128.6829 12.9961 -36.7342 138.5162 -159.2826 15.9677 82.9617 -101.7879 -59.0983 -179.2696 62.39 59.2855 -60.8858 -179.2262 -175.6624 64.1663 -54.1741 75.7937 -46.7751 -163.1122 -47.5711 -170.1399 73.5229 -169.226 68.2052 -48.132 -94.9112 141.6883 27.1861 28.9045 -94.496 151.0018 146.7137 23.3132 -91.1891 -69.0639 110.8734 175.0421 -5.0207 43.6134 -136.4494 46.4009 164.3771 -78.6607 169.8938 -72.13 44.8322 -75.4727 42.5035 159.4656 4.8613 -178.6538 -169.8191 6.6658 -4.2945 177.5815 171.1644 -6.9595 26.9425 -153.499 148.5166 -31.925 -94.8827 84.6758 0.1609 -176.0498 123.3734 -52.8373 -121.3328 62.4565 -2.1105 178.3021 174.1621 -5.4253 -179.9031 0.4563 0.1519 -179.4887 -178.904 0.9379 0.7093 -179.4489 4.2403 -175.3368 -177.9758 2.4471 -1.6154 179.6738 178.5144 -0.1964 -179.6912 0.2226 0.1356 -179.9506 -2.0666 179.3344 177.5231 -1.0758 -177.6753 0.9266 1.8777 -179.5205 -178.3079 1.8445 0.0927 -179.755 0.0189 179.9208 -179.8933 0.0085 0.0669 -179.8584 179.9128 -0.0125 -0.1262 179.8002 179.9702 -0.1034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 300 300 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 116094 LenC2= 19782 LenP2D= 62369. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 2.96D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00403 0.00452 0.00659 0.00814 0.01073 0.01183 0.01231 0.01328 0.01450 0.01530 0.01620 0.01715 0.01729 0.01756 0.01780 0.01880 0.01966 0.01992 0.02014 0.02021 0.02027 0.02039 0.02045 0.02056 0.02075 0.02138 0.02159 0.02205 0.02428 0.02870 0.03481 0.03664 0.04011 0.04323 0.04497 0.04611 0.04802 0.05034 0.05296 0.05475 0.05634 0.05788 0.06097 0.06489 0.06841 0.07045 0.07238 0.07548 0.07709 0.08361 0.08532 0.08916 0.09071 0.09264 0.09383 0.09700 0.10323 0.10659 0.11369 0.13286 0.15076 0.15331 0.15766 0.15872 0.15965 0.15978 0.15996 0.16000 0.16001 0.16007 0.16051 0.16067 0.16170 0.16443 0.17239 0.19408 0.20465 0.21148 0.22003 0.22542 0.22604 0.23109 0.23492 0.23988 0.24314 0.24571 0.24634 0.24728 0.24964 0.25062 0.25614 0.26356 0.26997 0.27805 0.28458 0.28729 0.30848 0.31527 0.31594 0.31920 0.31962 0.32290 0.32338 0.32452 0.32607 0.32680 0.32783 0.32903 0.32984 0.32992 0.33319 0.33474 0.33596 0.33757 0.34844 0.34943 0.35048 0.35087 0.35109 0.35130 0.35276 0.35454 0.37365 0.37826 0.38296 0.40671 0.40860 0.41332 0.42020 0.42264 0.42718 0.43994 0.44066 0.44680 0.44934 0.45019 0.45899 0.47237 0.47335 0.48587 0.49637 0.49838 0.51487 RFO step: Lambda=-5.32086993D-08. 1 2 0.00041437 0.00000012 0.00000076 0.00000076 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 R55 R56 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 A101 A102 A103 A104 A105 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 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 2.92417 2.66998 2.80195 1.87761 2.65757 1.86977 2.82372 2.79043 2.77950 2.65265 2.64262 1.92445 2.94826 2.95613 2.97363 2.88644 2.95314 2.94144 2.95282 2.10346 2.81599 2.08434 2.91546 2.09045 2.08725 2.65211 2.65123 2.85370 2.09147 2.08784 2.88234 2.09855 2.08971 2.09361 2.10257 2.68109 2.64130 2.73707 2.66127 2.72852 2.68386 2.09007 2.11381 2.08962 2.67671 2.07125 2.68718 2.66884 2.07610 2.66039 2.07091 2.66353 2.07037 2.69743 2.07037 2.07063 1.82317 1.86914 1.92343 2.04641 1.97320 1.98067 1.90291 2.17222 2.20003 2.05312 1.93414 1.84653 1.92904 1.74735 1.94250 1.95241 1.86065 1.87698 1.84810 1.96516 1.95892 1.96617 1.88188 1.91660 1.95443 1.84678 1.89700 1.83158 1.92186 1.79486 1.94951 1.98073 1.97270 1.98502 1.91122 1.88610 1.88283 1.92080 1.87497 2.21612 1.91374 2.15170 1.92750 1.88068 1.93625 1.94501 1.90577 1.86796 1.96199 1.92760 1.87203 1.90346 1.93730 1.85869 1.93466 1.87529 1.95643 1.89923 1.91352 1.88280 2.07354 2.03027 2.17439 2.16708 1.91128 2.20482 2.14001 2.27408 1.86723 1.96627 2.21342 2.10301 1.86925 2.33573 2.07818 1.92338 1.97769 1.91380 1.88279 1.87769 1.88542 2.10863 2.09556 2.07884 2.07610 2.16456 2.04234 1.87398 2.27690 2.13230 2.12449 2.08361 2.07439 2.07545 2.10545 2.10228 2.05023 2.12314 2.10982 2.11318 2.09068 2.07932 2.11704 2.08430 2.08185 0.45220 -1.64827 2.52809 -0.23148 2.87650 1.34905 -2.92160 -0.81740 -3.11811 0.00163 0.05219 2.21764 -2.00135 2.40735 -1.71039 0.35381 -0.89827 -2.97142 1.24617 3.03298 0.95983 -1.10576 0.88754 -1.22393 2.95128 -3.01017 1.16154 -0.94644 3.13470 -0.01258 0.12210 -3.02519 0.01561 -3.12962 3.02564 -0.11959 -1.29580 2.96720 0.82043 0.94694 -1.07325 3.06316 3.05455 1.03437 -1.11241 -2.47023 -0.38818 1.86669 1.56781 -2.63333 -0.37846 -0.48182 1.60023 -2.42809 0.26910 -1.83863 2.40727 2.57713 0.46939 -1.56789 -1.78064 2.39481 0.35753 -0.57793 2.50352 -2.71934 0.36211 1.52424 -1.67749 -1.15359 3.00475 0.94072 0.92810 -1.19674 3.02242 3.07882 0.95398 -1.11005 1.33842 -0.78971 -2.82919 -0.82027 -2.94840 1.29530 -2.90374 1.25131 -0.78817 -1.43530 2.71763 0.69889 0.73722 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0.00008 -0.00010 0.00003 0.00003 -0.00005 0.00000 0.00006 -0.00007 -0.00006 0.00002 0.00001 -0.00001 0.00006 -0.00003 0.00002 0.00009 -0.00010 0.00001 -0.00004 -0.00004 0.00004 0.00000 0.00002 -0.00003 -0.00001 0.00006 -0.00002 -0.00003 0.00004 0.00009 0.00003 -0.00003 0.00006 -0.00003 -0.00013 -0.00003 0.00004 -0.00002 -0.00005 -0.00003 0.00008 -0.00008 0.00005 0.00004 -0.00011 0.00004 0.00007 0.00000 0.00000 0.00000 -0.00003 0.00006 -0.00001 0.00001 -0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 -0.00003 0.00001 -0.00003 0.00005 -0.00003 -0.00005 -0.00002 0.00007 0.00002 0.00003 -0.00004 0.00002 0.00006 -0.00007 -0.00001 -0.00006 0.00007 0.00000 -0.00007 0.00007 0.00002 -0.00002 0.00008 0.00001 -0.00004 -0.00025 -0.00017 -0.00025 0.00017 0.00024 0.00009 0.00003 -0.00007 -0.00003 -0.00008 -0.00019 0.00003 -0.00012 0.00003 0.00004 -0.00011 0.00005 -0.00053 -0.00057 -0.00057 -0.00058 -0.00062 -0.00062 0.00083 0.00077 0.00044 0.00038 -0.00079 -0.00032 -0.00039 0.00007 -0.00002 -0.00010 -0.00012 -0.00004 -0.00012 -0.00014 -0.00002 -0.00010 -0.00012 -0.00007 -0.00001 -0.00005 -0.00004 0.00002 -0.00002 -0.00003 0.00003 -0.00002 0.00022 0.00025 0.00026 0.00018 0.00021 0.00023 0.00017 0.00020 0.00021 0.00004 0.00001 0.00006 0.00003 0.00006 0.00003 -0.00006 0.00005 0.00012 -0.00006 0.00005 0.00011 0.00004 0.00015 0.00021 -0.00005 -0.00008 -0.00006 0.00003 0.00000 0.00002 -0.00006 -0.00009 -0.00007 0.00018 0.00023 0.00016 0.00011 0.00016 0.00009 0.00015 0.00021 0.00013 0.00023 0.00031 0.00017 0.00025 0.00015 0.00023 -0.00022 -0.00008 -0.00021 -0.00023 -0.00010 -0.00023 -0.00023 -0.00010 -0.00023 0.00014 0.00008 0.00016 0.00011 -0.00003 0.00001 -0.00005 -0.00001 0.00015 0.00032 0.00012 0.00030 0.00018 0.00036 -0.00019 -0.00013 -0.00024 -0.00018 -0.00022 -0.00017 -0.00011 -0.00016 -0.00017 -0.00022 -0.00027 -0.00042 -0.00034 -0.00049 -0.00022 -0.00011 -0.00007 0.00004 0.00004 -0.00003 -0.00001 -0.00008 0.00053 0.00011 0.00044 0.00002 -0.00019 -0.00006 -0.00007 0.00006 0.00002 0.00001 0.00006 0.00005 0.00001 0.00002 0.00008 0.00009 -0.00049 -0.00033 0.00004 0.00020 0.00007 0.00006 -0.00006 -0.00008 -0.00004 0.00006 -0.00020 -0.00010 -0.00002 -0.00012 0.00000 -0.00010 2.92408 2.67020 2.80207 1.87761 2.65759 1.86979 2.82368 2.79037 2.77942 2.65269 2.64263 1.92443 2.94819 2.95613 2.97360 2.88636 2.95298 2.94149 2.95291 2.10345 2.81599 2.08436 2.91546 2.09043 2.08727 2.65213 2.65121 2.85366 2.09145 2.08786 2.88233 2.09856 2.08971 2.09365 2.10260 2.68105 2.64128 2.73704 2.66121 2.72856 2.68381 2.09005 2.11379 2.08963 2.67672 2.07124 2.68716 2.66881 2.07607 2.66041 2.07090 2.66354 2.07035 2.69736 2.07036 2.07062 1.82317 1.86921 1.92347 2.04641 1.97329 1.98053 1.90293 2.17224 2.20003 2.05310 1.93413 1.84659 1.92906 1.74733 1.94249 1.95235 1.86071 1.87689 1.84816 1.96523 1.95886 1.96615 1.88180 1.91670 1.95444 1.84686 1.89690 1.83161 1.92190 1.79481 1.94951 1.98080 1.97263 1.98496 1.91125 1.88611 1.88283 1.92086 1.87494 2.21613 1.91382 2.15160 1.92751 1.88064 1.93622 1.94504 1.90578 1.86798 1.96196 1.92759 1.87209 1.90344 1.93726 1.85873 1.93475 1.87532 1.95640 1.89930 1.91349 1.88268 2.07351 2.03031 2.17437 2.16703 1.91125 2.20490 2.13993 2.27413 1.86727 1.96615 2.21346 2.10309 1.86926 2.33573 2.07817 1.92336 1.97775 1.91379 1.88280 1.87768 1.88539 2.10865 2.09557 2.07881 2.07611 2.16453 2.04235 1.87396 2.27695 2.13227 2.12444 2.08358 2.07446 2.07547 2.10547 2.10224 2.05024 2.12320 2.10975 2.11317 2.09063 2.07938 2.11704 2.08423 2.08192 0.45222 -1.64829 2.52817 -0.23147 2.87647 1.34880 -2.92178 -0.81765 -3.11794 0.00187 0.05228 2.21767 -2.00142 2.40733 -1.71047 0.35362 -0.89824 -2.97154 1.24620 3.03302 0.95973 -1.10572 0.88701 -1.22451 2.95071 -3.01075 1.16091 -0.94706 3.13554 -0.01182 0.12254 -3.02481 0.01482 -3.12994 3.02525 -0.11952 -1.29582 2.96710 0.82030 0.94689 -1.07337 3.06302 3.05453 1.03427 -1.11253 -2.47030 -0.38819 1.86664 1.56777 -2.63331 -0.37848 -0.48185 1.60025 -2.42810 0.26932 -1.83838 2.40753 2.57731 0.46961 -1.56767 -1.78047 2.39501 0.35773 -0.57789 2.50353 -2.71928 0.36214 1.52430 -1.67746 -1.15365 3.00481 0.94084 0.92804 -1.19669 3.02253 3.07886 0.95413 -1.10984 1.33837 -0.78979 -2.82925 -0.82025 -2.94840 1.29532 -2.90381 1.25123 -0.78824 -1.43512 2.71786 0.69904 0.73732 -1.39288 2.87149 2.77130 0.64110 -1.37772 -1.12012 2.02821 3.13521 0.00035 0.87609 -2.25876 0.70619 2.76495 -1.46290 2.82976 -1.39467 0.66067 -1.41278 0.64598 2.70132 0.14118 -3.10269 -2.93262 0.10669 -0.09161 3.08125 2.99249 -0.11784 0.47888 -2.73694 2.56861 -0.64720 -1.65467 1.41270 -0.19730 3.05567 1.94656 -1.08366 -2.29413 0.95884 -0.02624 3.13497 3.00647 -0.11550 3.08626 0.00384 -0.06124 3.13952 -3.07102 0.06196 0.00521 3.13819 0.05812 -3.06321 -3.11952 0.04234 -0.01228 3.13216 3.13642 -0.00233 -3.13104 0.00594 0.00113 3.13812 -0.04309 3.13921 3.07907 -0.02182 -3.08528 0.01581 0.03492 3.13601 -3.13630 0.00610 0.00172 -3.13907 0.00054 3.14020 -3.13646 0.00321 0.00001 -3.14097 3.14081 -0.00017 -0.00115 3.13983 -3.14083 0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000008 0.002055 0.000414 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.004790e-07 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 R55 R56 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 16 17 18 19 19 20 20 20 21 21 22 23 24 25 25 26 26 27 27 28 9 18 7 39 22 48 8 14 20 16 23 40 7 9 10 11 8 12 13 29 16 30 14 31 32 15 18 17 33 34 15 35 36 37 38 21 17 19 22 23 25 41 42 43 24 44 24 26 45 27 46 28 47 28 49 50 1.5474 1.4129 1.4827 0.9936 1.4063 0.9894 1.4942 1.4766 1.4708 1.4037 1.3984 1.0184 1.5602 1.5643 1.5736 1.5274 1.5627 1.5565 1.5626 1.1131 1.4902 1.103 1.5428 1.1062 1.1045 1.4034 1.403 1.5101 1.1068 1.1048 1.5253 1.1105 1.1058 1.1079 1.1126 1.4188 1.3977 1.4484 1.4083 1.4439 1.4202 1.106 1.1186 1.1058 1.4165 1.0961 1.422 1.4123 1.0986 1.4078 1.0959 1.4095 1.0956 1.4274 1.0956 1.0957 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A101 A102 A103 A104 A105 9 7 22 8 8 14 16 16 23 7 7 7 9 9 10 2 2 2 6 6 8 4 4 4 7 7 13 1 1 1 6 6 16 6 6 6 14 14 31 6 6 15 7 7 7 17 17 33 8 8 8 15 15 35 4 4 4 10 10 37 11 11 13 5 5 9 12 12 16 1 1 11 17 17 23 4 4 4 41 41 42 15 15 24 3 3 18 5 5 19 21 21 22 19 19 27 23 23 28 25 25 28 26 26 27 1 2 3 4 4 4 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 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 18 39 48 14 20 20 23 40 40 9 10 11 10 11 11 6 8 12 8 12 12 7 13 29 13 29 29 6 16 30 16 30 30 14 31 32 31 32 32 15 18 18 17 33 34 33 34 34 15 35 36 35 36 36 10 37 38 37 38 38 13 21 21 9 17 17 16 19 19 11 22 22 23 25 25 41 42 43 42 43 43 24 44 44 18 24 24 19 26 26 22 45 45 27 46 46 28 47 47 28 49 49 27 50 50 104.4599 107.0936 110.2047 117.2506 113.0559 113.4842 109.0286 124.4589 126.0523 117.6354 110.8182 105.7985 110.5259 100.1157 111.2969 111.8647 106.6072 107.5429 105.8885 112.5953 112.2377 112.653 107.8238 109.8131 111.9808 105.8126 108.6902 104.9418 110.1146 102.8379 111.6986 113.4876 113.0276 113.733 109.505 108.0656 107.8783 110.0539 107.4278 126.9741 109.6491 123.2835 110.4377 107.7552 110.9391 111.4406 109.1928 107.0259 112.4136 110.4435 107.2592 109.0601 110.9989 106.4949 110.848 107.4463 112.0951 108.8181 109.6364 107.8768 118.8049 116.3257 124.5835 124.1644 109.5081 126.3266 122.6138 130.2954 106.9843 112.6587 126.8197 120.4938 107.1003 133.8273 119.0707 110.2018 113.3131 109.6526 107.8756 107.5835 108.0269 120.8155 120.0665 119.1086 118.9515 124.0199 117.0174 107.3713 130.4567 122.1717 121.7242 119.3818 118.8538 118.9144 120.6332 120.4518 117.4693 121.647 120.8837 121.0766 119.7873 119.136 121.2972 119.4215 119.2812 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 18 18 18 9 9 39 39 39 48 48 14 14 14 20 20 20 8 8 8 20 20 20 8 8 8 14 14 14 23 23 40 40 16 16 40 40 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 9 9 10 10 2 2 2 6 6 6 12 12 12 2 2 2 6 6 6 8 8 8 4 4 4 7 7 7 29 29 29 1 1 6 6 30 30 6 6 6 31 31 31 32 32 32 6 6 18 18 6 6 15 15 7 7 33 33 34 34 8 8 35 35 36 36 11 11 13 13 5 5 9 9 12 12 16 16 1 1 11 11 17 17 25 25 17 17 23 23 15 15 44 44 3 3 18 18 5 5 19 19 19 19 46 46 23 23 47 47 25 25 49 1 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 9 9 9 18 18 7 7 7 22 22 8 8 8 8 8 8 14 14 14 14 14 14 20 20 20 20 20 20 16 16 16 16 23 23 23 23 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 17 17 17 17 17 17 15 15 15 15 15 15 21 21 21 21 17 17 17 17 19 19 19 19 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 6 16 30 11 22 6 8 12 18 24 7 13 29 7 13 29 10 37 38 10 37 38 41 42 43 41 42 43 9 17 9 17 19 26 19 26 2 8 12 2 8 12 2 8 12 1 16 30 1 16 30 1 16 30 14 31 32 14 31 32 14 31 32 15 18 15 18 15 18 4 13 29 4 13 29 4 13 29 17 33 34 17 33 34 17 33 34 15 35 36 15 35 36 15 35 36 5 17 5 17 5 17 4 37 38 4 37 38 4 37 38 13 21 13 21 1 22 1 22 16 19 16 19 16 19 11 21 11 21 11 21 24 44 24 44 12 19 12 19 23 25 23 25 3 24 3 24 5 26 5 26 27 46 27 46 22 45 22 45 21 45 21 45 28 47 28 47 28 49 28 49 27 50 27 50 26 50 26 25.9091 -94.4391 144.8488 -13.2629 164.8113 77.2949 -167.3955 -46.8335 -178.6544 0.0935 2.9903 127.0612 -114.6689 137.9312 -97.9979 20.272 -51.4671 -170.2498 71.4001 173.7771 54.9944 -63.3556 50.8525 -70.1262 169.0957 -172.47 66.5512 -54.2268 179.6052 -0.7209 6.9957 -173.3304 0.8945 -179.314 173.3564 -6.852 -74.2438 170.008 47.0069 54.2555 -61.4927 175.5062 175.013 59.2648 -63.7363 -141.5337 -22.2412 106.9535 89.8288 -150.8788 -21.6841 -27.6063 91.6862 -139.1191 15.4184 -105.3459 137.9262 147.6585 26.8942 -89.8337 -102.023 137.2127 20.4848 -33.1132 143.441 -155.8067 20.7475 87.3327 -96.113 -66.0958 172.1596 53.8996 53.1763 -68.5682 173.1717 176.4036 54.6591 -63.601 76.6858 -45.247 -162.1006 -46.9983 -168.9311 74.2153 -166.3723 71.6949 -45.1587 -82.2364 155.7086 40.0433 42.2395 -79.8156 164.5191 158.7753 36.7202 -78.9451 -64.1916 116.19 179.6241 0.0057 50.188 -129.4304 40.4739 158.4245 -83.8056 162.1463 -79.903 37.8668 -80.9327 37.018 154.7878 8.0812 -177.7758 -168.0363 6.1068 -5.2471 176.542 171.4601 -6.7509 27.4295 -156.8334 147.1636 -37.0994 -94.8157 80.9213 -11.2935 175.0848 111.543 -62.0787 -131.4316 54.9467 -1.497 179.6298 172.2677 -6.6054 176.8456 0.2442 -3.4894 179.9092 -175.9439 3.5564 0.3023 179.8026 3.3279 -175.5072 -178.7345 2.4304 -0.734 179.4534 179.6785 -0.1341 -179.3844 0.3442 0.0691 179.7977 -2.4697 179.8632 176.4141 -1.2531 -176.7743 0.9049 1.9959 179.675 -179.6686 0.3683 0.0964 -179.8667 0.0266 179.9173 -179.7025 0.1882 0.0027 -179.9676 179.9661 -0.0043 -0.0647 179.9057 -179.9562 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 352.2576999999998 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AuxInfo=1/0/N:20,27,28,25,26,21,24,10,14,13,12,15,19,17,23,22,8,11,16,18,9,6,7,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3/rA:50OOONNCCCCCC3CCCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s4s7;s1s6;s6;s6;s7;s8;s4s10;s11s13;s5s9;s12s16;s1s11;s17;s4;s15;s3s18;s5s19;s21s22;s19;s23;s25;s26s27;s8;s9;s10;s10;s12;s12;s13;s13;s14;s14;s2;s5;s20;s20;s20;s21;s24;s25;s26;s3;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.716272 0.000000 2.938273 7.233058 0.000000 5.169887 2.982702 6.893740 0.000000 3.144880 4.599084 5.343367 6.584785 0.000000 2.467755 2.521022 4.808309 2.872959 3.872889 0.000000 3.821175 1.482726 6.001871 2.544337 4.260592 1.560151 0.000000 4.806418 2.442358 6.506350 1.494250 5.752293 2.492217 1.562733 0.000000 1.547406 3.291256 4.398769 4.407174 2.557410 1.564316 2.673058 3.955495 0.000000 3.274028 2.971474 5.530358 2.486404 5.065198 1.573575 2.579778 2.966586 2.578649 0.000000 2.343475 3.804611 3.714273 3.327132 4.401695 1.527437 2.462665 2.817738 2.370544 2.560299 0.000000 4.113415 2.452062 6.016817 3.921911 3.730166 2.592877 1.556543 2.589612 3.096117 3.978381 2.996971 0.000000 4.830113 3.848314 5.807308 2.470575 6.148529 3.064538 2.590694 1.562563 4.427420 3.752838 2.521686 3.041307 0.000000 4.749124 2.801374 6.855274 1.476635 6.207094 2.609701 2.776210 2.536501 3.893736 1.542795 3.523611 4.330752 3.647647 0.000000 3.672397 4.354070 4.296518 3.199645 5.522757 2.623229 2.917262 2.566227 3.712360 3.451848 1.403438 3.292733 1.525268 3.933955 0.000000 2.490183 3.411582 4.956723 5.195899 1.403723 2.528115 2.888648 4.361612 1.490157 3.842737 3.159414 2.551330 4.803633 4.911830 4.265918 0.000000 3.598305 3.079698 5.708347 5.045171 2.287888 2.914957 2.518897 3.902606 2.577177 4.371285 3.434477 1.510113 4.331546 5.094794 4.154319 1.397715 0.000000 1.412894 4.835507 2.424543 4.635663 4.066782 2.396362 3.614066 4.207153 2.341493 3.304003 1.402968 3.887851 3.832355 4.583752 2.469623 3.153898 3.820460 0.000000 4.598516 4.242537 6.471980 6.443812 2.290414 4.338887 3.905486 5.236210 3.741048 5.770290 4.768438 2.684661 5.593534 6.495342 5.425771 2.287833 1.448397 4.944813 0.000000 6.640519 3.850195 8.274375 1.470847 7.914550 4.316208 3.734927 2.473385 5.831256 3.819332 4.742033 4.979057 3.331640 2.464717 4.382382 6.533360 6.231498 6.071416 7.560375 0.000000 4.206162 5.754505 3.786612 4.460534 6.278504 3.862318 4.297586 3.921332 4.680912 4.629847 2.397626 4.433502 2.606908 5.204035 1.418773 5.186177 5.135386 2.807308 6.248087 5.520202 0.000000 2.522785 6.139886 1.406323 5.597724 5.061462 3.734962 4.818071 5.168052 3.709910 4.535637 2.440651 4.914854 4.406232 5.723271 2.891474 4.337943 4.890306 1.408283 5.853714 6.951383 2.479247 0.000000 4.361615 5.029756 6.249438 7.251549 1.398412 4.770551 4.754001 6.207100 3.714696 6.097945 5.225702 3.810829 6.565725 7.062229 6.129041 2.281669 2.326478 5.044751 1.443873 8.481380 6.855592 5.922035 0.000000 3.762537 6.500769 2.497498 5.487174 6.090920 4.280135 5.064909 5.018958 4.675979 5.053248 2.767274 5.122429 3.891671 5.948573 2.465405 5.218879 5.451147 2.413444 6.446014 6.677681 1.416455 1.421995 6.776211 0.000000 5.957879 5.069139 7.596021 7.292179 3.625663 5.532997 4.820820 5.962065 5.116734 6.970641 5.880116 3.411566 6.258068 7.517341 6.303561 3.693591 2.638924 6.160681 1.420239 8.251786 7.061720 6.952134 2.468728 7.368353 0.000000 5.561622 6.329420 7.187575 8.651135 2.552083 6.176288 6.138610 7.578588 5.051687 7.477334 6.584938 5.113156 7.903247 8.449448 7.457807 3.668003 3.678159 6.292750 2.500176 9.856087 8.086794 7.040193 1.412292 7.913615 2.886303 0.000000 6.867247 6.338106 8.370716 8.667534 4.179555 6.762372 6.167485 7.358820 6.135724 8.187558 7.096297 4.794056 7.629956 8.816531 7.583170 4.651980 3.849676 7.200497 2.435673 9.642418 8.245274 7.910356 2.802642 8.410469 1.407819 2.472740 0.000000 6.699599 6.874920 8.189087 9.264161 3.765284 7.031313 6.720614 8.059906 6.107818 8.404765 7.394907 5.490378 8.349900 9.223638 8.083387 4.640608 4.249143 7.255481 2.831392 10.359863 8.697309 7.947477 2.411975 8.650725 2.468614 1.409480 1.427416 0.000000 5.773559 2.572150 7.501093 2.144600 6.290268 3.442172 2.151539 1.113102 4.790716 3.917252 3.849358 2.806830 2.189821 3.233899 3.482230 4.956145 4.238664 5.221098 5.413809 2.501977 4.750934 6.159129 6.544293 5.932517 5.907710 7.852210 7.308955 8.163286 0.000000 2.090337 3.554986 5.017220 4.813225 2.865878 2.244770 3.344967 4.619541 1.102986 2.637399 3.278327 3.965484 5.292773 3.971149 4.640034 2.173253 3.363156 3.168052 4.384254 6.179692 5.625043 4.501364 4.138300 5.563026 5.773330 5.370265 6.692912 6.523780 5.426145 0.000000 3.405665 3.196338 5.944004 3.402417 4.905993 2.205056 3.202473 3.877616 2.591518 1.106217 3.395460 4.513910 4.797000 2.156806 4.460842 3.873776 4.614402 3.853217 5.903264 4.605441 5.603758 5.143104 6.030805 5.869753 7.165575 7.344207 8.284933 8.361009 4.718506 2.180513 0.000000 3.214780 4.027681 4.998258 2.918498 5.608645 2.184966 3.406812 3.543823 3.051914 1.104526 2.536398 4.698695 3.942140 2.183769 3.347954 4.444573 5.079455 3.045002 6.476579 4.208013 4.275204 4.059515 6.723585 4.548708 7.710209 8.089355 8.910717 9.074407 4.588956 3.147000 1.782018 0.000000 5.192807 2.547858 7.100908 4.274420 4.432338 3.518983 2.167587 2.902272 4.070908 4.733138 4.023597 1.106760 3.519874 4.793638 4.131812 3.406424 2.174218 4.986944 2.932015 5.064849 5.270586 5.984340 4.246834 6.086571 3.242395 5.415016 4.638369 5.550289 2.673986 4.825651 5.229960 5.546454 0.000000 4.204894 3.404676 5.569125 4.150589 4.215475 2.972810 2.207412 2.741890 3.558770 4.408642 2.788395 1.104838 2.577701 4.800257 2.722608 3.095228 2.144317 3.650160 3.137155 5.196311 3.646351 4.411912 4.254915 4.390744 3.719510 5.497981 5.067498 5.811438 3.027492 4.570259 5.107642 4.920363 1.778106 0.000000 5.365889 4.238313 6.187624 3.406214 6.255822 3.758552 3.012905 2.210654 4.940176 4.691229 3.183835 2.909267 1.110503 4.605125 2.160075 4.998039 4.258370 4.368330 5.328843 4.081387 2.927683 4.824494 6.442604 4.209599 5.768896 7.696833 7.121353 7.970959 2.399689 5.892953 5.677377 4.960340 3.190383 2.202806 0.000000 5.655717 4.603099 6.396616 2.520307 7.212598 3.896252 3.506187 2.165593 5.342952 4.238701 3.317651 4.108299 1.105828 3.867534 2.181317 5.854414 5.426516 4.579137 6.692782 2.994455 2.912167 4.995837 7.667511 4.280468 7.319799 9.008550 8.696679 9.447247 2.617354 6.132843 5.326521 4.271720 4.480865 3.655094 1.775787 0.000000 5.389085 3.870195 7.297342 2.094952 7.137034 3.521766 3.864180 3.444448 4.725807 2.170328 4.248054 5.412304 4.360774 1.107889 4.579812 5.878850 6.161313 5.196868 7.568983 2.652683 5.704524 6.220698 8.072435 6.403593 8.616713 9.455598 9.909073 10.279595 4.109002 4.682978 2.614868 2.373214 5.882602 5.813008 5.389761 4.346596 0.000000 5.250221 2.330714 7.634072 2.157401 6.184487 3.057783 2.898409 2.933742 4.132698 2.184462 4.258823 4.396226 4.317266 1.112632 4.757096 4.965955 5.078208 5.295438 6.381204 2.791417 6.103382 6.540940 6.956026 6.853492 7.342100 8.294514 8.603536 9.020639 3.339511 4.057856 2.357014 3.067759 4.675417 5.075485 5.134263 4.627980 1.795037 0.000000 4.614768 0.993590 7.276522 3.925648 3.909271 2.818395 2.012898 3.294717 3.092378 3.454677 4.153351 2.492268 4.560391 3.594113 4.884213 2.910619 2.627934 4.969708 3.602684 4.842203 6.230280 6.309370 4.271777 6.828032 4.472016 5.510709 5.642757 6.079347 3.423133 3.260060 3.445090 4.515529 2.581598 3.569558 4.844098 5.419195 4.641259 3.069005 0.000000 3.098661 5.320517 5.191761 7.158316 1.018377 4.346052 4.998219 6.468163 2.846796 5.359783 4.828325 4.642824 6.834748 6.635977 6.052669 2.150631 3.259550 4.241533 3.275664 8.533327 6.712729 5.153306 2.160762 6.338376 4.557281 2.927121 4.944044 4.289269 7.097361 2.897011 5.068215 5.784754 5.403784 5.083366 7.033197 7.862877 7.474834 6.650943 4.644139 0.000000 7.113290 4.491096 8.456977 2.123728 8.390151 4.852574 4.153732 2.666374 6.403644 4.600067 4.999481 5.160550 3.088389 3.414444 4.332438 6.994894 6.542904 6.361999 7.824922 1.106020 5.314447 7.083535 8.853621 6.596222 8.394236 10.212386 9.799913 10.618461 2.509819 6.896580 5.494547 4.890425 5.176740 5.179163 3.666844 2.498743 3.631166 3.820853 5.474851 9.064914 0.000000 7.150896 3.613240 9.039440 2.171832 8.030412 4.721850 3.896261 2.868613 6.139382 4.273397 5.396962 5.075713 4.017595 2.835850 5.161490 6.697789 6.300328 6.734619 7.538655 1.118581 6.392121 7.730039 8.501771 7.546307 8.137158 9.831701 9.500931 10.262157 2.547458 6.407615 4.883391 4.871651 4.957938 5.466680 4.605810 3.848692 3.132722 2.707445 4.572114 8.695997 1.798335 0.000000 7.081266 4.662816 8.629559 2.116630 8.626617 4.898724 4.591006 3.417813 6.382056 4.080619 5.295396 5.938017 4.135030 2.679610 4.986315 7.257218 7.109748 6.530592 8.478951 1.105778 6.015955 7.358713 9.308111 7.094898 9.249459 10.698185 10.631753 11.283101 3.591801 6.614415 4.790783 4.282323 6.104965 6.149044 4.987013 3.650320 2.387274 3.093795 5.632809 9.159219 1.784645 1.799866 0.000000 5.300202 6.436672 4.664563 4.891373 7.244214 4.788558 5.001416 4.356773 5.715083 5.488695 3.402650 5.070839 2.853029 5.843768 2.184592 6.143166 5.930475 3.902469 6.986767 5.721778 1.096058 3.459465 7.710265 2.172138 7.650257 8.909977 8.841740 9.405929 5.026556 6.668863 6.517074 5.136225 5.762988 4.184953 2.968295 2.846380 6.284453 6.750743 6.984723 7.729458 5.309688 6.625369 6.206926 0.000000 4.679972 7.585460 2.746566 6.466900 6.966526 5.377427 6.138344 6.019631 5.711030 6.105399 3.865779 6.114420 4.778023 6.976237 3.453778 6.199426 6.416646 3.410600 7.308632 7.581331 2.177222 2.176427 7.598230 1.098623 8.157154 8.646080 9.126795 9.345472 6.890510 6.577820 6.911978 5.526321 7.044325 5.304454 4.994836 5.038135 7.365391 7.911462 7.909890 7.160830 7.413591 8.491611 7.953930 2.488753 0.000000 6.458737 4.973615 8.028932 7.034996 4.482239 5.679418 4.716141 5.633609 5.560328 7.096000 5.977639 3.251971 5.899761 7.444341 6.180011 4.261719 2.983378 6.466433 2.191833 7.849838 6.960801 7.234779 3.470604 7.456871 1.095878 3.982122 2.178698 3.462247 5.406947 6.287973 7.410201 7.856726 2.793910 3.470694 5.280732 6.900562 8.548603 7.266907 4.532333 5.462136 7.884496 7.694588 8.897573 7.421824 8.239536 0.000000 5.799808 7.067403 7.335418 9.355831 2.897510 6.741639 6.899057 8.377768 5.450031 7.947046 7.151163 6.005027 8.703184 9.028592 8.129621 4.218430 4.519055 6.683109 3.498363 10.613319 8.702456 7.380563 2.195125 8.380329 3.981876 1.095592 3.468097 2.184546 8.732110 5.619323 7.706447 8.496315 6.392530 6.392033 8.574465 9.801670 9.982615 8.883713 6.223193 2.888122 11.027343 10.615468 11.397812 9.578535 9.072740 5.077671 0.000000 3.914049 8.059879 0.989441 7.529701 6.212361 5.644710 6.763732 7.133053 5.344349 6.354567 4.418103 6.716969 6.260994 7.606802 4.754161 5.843098 6.488614 3.251514 7.200459 8.853768 3.962691 1.979368 7.022666 2.555892 8.234995 7.897119 8.979216 8.826535 8.106491 5.996438 6.836761 5.757414 7.773897 6.148202 6.574879 6.757596 8.005469 8.440278 8.145305 6.077444 8.941866 9.675299 9.189772 4.666222 2.383433 8.622686 8.045766 0.000000 7.908059 7.106945 9.304183 9.412041 5.274246 7.694084 6.971184 8.054195 7.167351 9.123240 7.991843 5.547457 8.291123 9.655274 8.358373 5.694640 4.785057 8.161211 3.431754 10.292079 8.986172 8.818374 3.897971 9.216331 2.171346 3.453091 1.095591 2.181899 7.886617 7.745491 9.259824 9.864334 5.232510 5.756687 7.676507 9.321752 10.758119 9.414573 6.451715 6.034882 10.377717 10.100682 11.318405 9.492489 9.889198 2.507504 4.357840 9.861415 0.000000 7.651622 7.931200 9.016395 10.357769 4.696306 8.104007 7.813818 9.152341 7.124754 9.461544 8.451394 6.579767 9.426234 10.298190 9.140985 5.677729 5.343223 8.245220 3.926892 11.445972 9.702335 8.875899 3.410095 9.596808 3.450839 2.169004 2.183596 1.095728 9.236235 7.487999 9.377760 10.121089 6.604923 6.876713 9.019293 10.521474 11.349040 10.073488 7.111017 5.083187 11.701037 11.327893 12.371473 10.397262 10.239636 4.353512 2.510141 9.616704 2.496761 0.000000 0.2740128 0.1518593 0.1212997 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= 310 312 313 314 315 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 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= 22578 NPrTT= 116094 LenC2= 19760 LenP2D= 62150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 3.20D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 310 312 313 313 314 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1222.78522233855 -1222.86885163846 -0.083629299910 -1223.11178474498 -0.242933106520 -1223.11267047758 -0.000885732601 -1223.20293174126 -0.090261263671 -1223.20647930451 -0.003547563254 -1223.20664669577 -0.000167391264 -1223.20672366558 -0.000076969805 -1223.20672685414 -0.000003188562 -1223.20672858749 -0.000001733352 -1223.20674941950 -0.000020832014 -1223.20674787755 0.000001541950 -1223.20674971286 -0.000001835306 -1223.20674972987 -0.000000017010 -1223.20674973125 -0.000000001382 -1223.20674973133 -0.000000000081 -1223.20674973137 -0.000000000037 -1223.20674973143 -0.000000000055 -1223.20674973 18 1.218118351341e+03 -8.318099164866e+03 3.143492488375e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337466 IEndB= 337466 NGot= 939524096 MDV= 939308571 LenX= 939308571 LenY= 939203154 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.49957375e-01 6.62494227e-02 1.70016346e-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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001502420 0.020932890 -0.012924878 -0.001353986 -0.024613060 -0.007432757 0.009253082 0.020995952 -0.008470555 0.007842092 -0.018864451 -0.010466105 -0.004288874 -0.010574364 0.020823320 0.005418279 0.004200188 0.003222168 -0.002914215 0.003844294 0.007494029 -0.003073528 0.009099973 0.004767398 0.005968232 -0.009382953 -0.000701440 -0.014267142 0.001817063 -0.007222283 0.007564842 0.008466457 -0.002330617 -0.009640343 0.005474612 0.017738666 -0.006117251 -0.006152390 0.014709120 -0.010208205 -0.006836471 -0.004890955 -0.000299164 -0.000760297 -0.001466041 0.004486574 -0.004595070 -0.005814577 0.005760846 0.000692025 -0.006136345 -0.010105355 -0.006691696 0.012131168 -0.000660775 0.006409166 -0.009591706 -0.008457458 0.011324884 0.001204532 -0.004258337 -0.001877984 0.005475366 -0.000436913 -0.008052217 -0.002508462 0.001149548 0.001336486 -0.005616979 -0.001287543 0.001323464 0.000153949 -0.014583632 -0.002556938 0.003765879 -0.015523216 0.006687572 -0.011893900 0.016482557 -0.000500738 0.001515381 0.013602751 -0.006406701 0.012658787 -0.002293435 0.003085061 -0.007387031 0.000312938 -0.004673259 0.002701253 0.000104699 -0.002246023 0.000342362 0.002552089 -0.002049493 0.000820000 -0.002595811 -0.000131765 -0.002376015 -0.000417309 -0.002123495 -0.001536402 0.001514280 0.002094662 0.001834871 0.006366098 -0.004441034 -0.001011441 0.002448462 0.001417342 0.000855215 -0.003141653 0.002608234 0.002598004 0.009083199 0.002398284 -0.002645078 0.002009756 0.008090763 -0.011544415 -0.000083577 -0.000393900 0.003202264 0.007131509 -0.003321493 -0.002371853 -0.002055869 -0.000281055 -0.002239229 -0.002449755 -0.000022721 0.005298098 -0.000774752 0.006676084 0.002955584 -0.001086140 -0.002778311 0.005186421 0.004307181 0.003001566 -0.005450904 0.000656058 0.000078657 -0.000697357 0.002676781 -0.002196668 0.003925565 0.004179965 0.000468868 -0.000652080 0.024613060 0.007185014 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1223.22051800278 -1223.22052825935 -0.000010256570 -1223.22052815976 0.000000099595 -1223.22052832138 -0.000000161623 -1223.22052832864 -0.000000007261 -1223.22052833224 -0.000000003602 -1223.22052833254 -0.000000000293 -1223.22052833249 0.000000000043 -1223.22052833254 -0.000000000046 -1223.22052833 9 1.217245337150e+03 -8.283168717719e+03 3.126528980563e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337466 IEndB= 337466 NGot= 939524096 MDV= 939308571 LenX= 939308571 LenY= 939203154 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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0.088417 0.093496 0.098457 0.102359 0.106736 0.110428 0.114897 0.118282 0.125477 0.127925 0.129009 0.132016 0.134083 0.141660 0.143785 0.150361 0.153056 0.155967 0.163796 0.166537 0.171057 0.175937 0.182193 0.186713 0.189792 0.191777 0.200297 0.206226 0.207518 0.213345 0.217952 0.223036 0.228694 0.230081 0.236555 0.237683 0.245341 0.251563 0.256833 0.259260 0.268089 0.269515 0.272469 0.278552 0.281550 0.284585 0.289640 0.291692 0.299535 0.301076 0.313369 0.318849 0.320278 0.324700 0.334190 0.335857 0.339971 0.346138 0.351046 0.356419 0.359647 0.362175 0.363766 0.370510 0.371211 0.379318 0.380426 0.385854 0.387122 0.395488 0.396724 0.400936 0.406931 0.407594 0.411742 0.422748 0.425456 0.429943 0.436160 0.438383 0.446078 0.455924 0.460846 0.469166 0.469836 0.474477 0.479655 0.489473 0.497206 0.504155 0.507358 0.520749 0.533655 0.537556 0.548425 0.551170 0.556279 0.567815 0.578533 0.582820 0.595237 0.600847 0.606354 0.612995 0.617176 0.620764 0.629889 0.633242 0.638470 0.661538 0.661804 0.685368 0.692062 0.699117 0.712019 0.715128 0.720374 0.741149 0.748446 0.767222 0.782310 0.791636 0.795112 0.813581 0.823142 0.837635 0.864330 0.866142 0.880634 0.887684 0.895264 0.903171 0.914580 0.919350 0.929059 0.936686 0.940065 0.948398 0.963137 0.967061 0.976785 0.987303 0.997344 1.005049 1.010674 1.023167 1.033926 1.045257 1.055003 1.070636 1.075729 1.088268 1.092943 1.117979 1.126812 1.132793 1.143992 1.155053 1.156553 1.168657 1.174940 1.183717 1.184804 1.201670 1.206058 1.214790 1.237350 1.246664 1.253810 1.274430 1.283083 1.285754 1.323532 1.347104 1.375872 1.415718 1.455240 1.460855 1.494718 1.528358 1.536652 1.594559 1.733416 1.745779 1.835108 1.860732 22.311511 22.377533 22.499581 22.537096 22.572974 22.578200 22.581824 22.589118 22.604821 22.624457 22.640891 22.663326 22.673233 22.687633 22.692490 22.700839 22.721628 22.722618 22.739276 22.762586 22.781896 22.822350 22.835486 31.524495 31.584584 41.526312 41.583253 41.600744 29.116970 29.116551 29.116923 22.044693 22.048590 15.957080 15.959625 15.955855 15.952561 15.953675 15.953229 15.958189 15.955759 15.952831 15.955108 15.955120 15.953739 15.951884 15.954729 15.958114 15.957349 15.954930 15.956557 15.950075 15.956246 15.954907 15.955975 15.955958 2.486314 2.486226 2.443202 1.833287 1.723822 1.622441 1.545335 1.611877 1.572698 1.511986 1.631335 1.641215 1.693429 1.635231 1.636705 1.638572 1.512993 1.522126 1.573289 1.538327 1.518901 1.460085 1.624599 1.580247 1.539283 1.618539 1.344998 1.593750 1.446415 1.438141 1.441158 1.277222 1.356708 1.336122 1.243375 1.252337 1.391140 1.392091 1.273038 1.261724 1.299697 1.325157 1.274085 1.235618 1.260999 1.413317 1.446674 1.294361 1.454120 1.337618 1.498522 1.495706 1.477639 1.385868 1.865157 1.655078 1.529918 1.323916 1.674264 1.889049 1.572759 1.679943 1.578446 1.748625 1.201571 2.150466 1.319627 1.572206 1.406387 1.885131 1.707243 1.565566 1.551865 1.659924 1.604273 1.694247 1.577800 1.572972 1.527005 1.695615 1.305129 1.774617 1.346937 1.404054 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2.206609 2.610190 2.415041 2.628033 2.349679 2.503465 2.164849 2.399814 2.180689 2.259043 2.304501 2.794201 2.546958 2.860116 2.669249 2.822759 2.827151 2.725963 2.646841 2.875227 2.812171 2.905245 2.818949 2.853287 2.787858 2.829696 2.792973 2.886157 2.865037 2.957975 2.935805 2.857780 2.774031 2.919725 2.792699 2.709634 2.656994 2.762772 2.958661 2.780567 2.878693 2.893817 2.889480 2.824298 2.673179 2.727747 2.915890 2.637186 2.761554 2.695222 2.850021 2.923090 2.879477 2.743817 3.058032 3.063529 2.954190 3.103074 3.006162 2.987442 3.031767 3.271261 3.048674 3.297642 2.913993 3.433374 3.738715 3.338463 3.252122 4.090531 4.893764 5.379329 5.222348 57.409052 57.407507 57.412336 57.411027 57.407189 57.403304 57.403927 57.408380 57.407258 57.408711 57.409256 57.404867 57.401919 57.400761 57.392761 57.394510 57.391644 57.388557 57.401308 57.390069 57.403181 57.389418 57.396191 80.071838 80.071825 105.845348 105.838665 105.842360 1.217245337150D+03 PT11295.400S 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 1 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13247 0.85918 0.95604 0.91906 1.22049 1.02489 1.13854 0.40335 0.25225 0.32438 1.13235 0.85937 0.94229 0.93799 1.09649 1.10106 1.23949 0.30042 0.39463 0.44495 1.13232 0.85942 0.95002 0.89893 1.27683 0.97096 1.20325 0.49437 0.20255 0.42687 1.15930 0.83096 0.82067 0.74672 0.98372 1.14181 0.90866 0.14911 0.30691 0.05031 1.15911 0.83112 0.82237 0.75270 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0.51237 0.26752 0.51016 0.26017 0.51685 0.27552 0.51072 0.27200 0.48405 0.17176 0.49029 0.19186 0.51462 0.26865 0.50912 0.28598 0.51332 0.26359 0.51589 0.24970 0.51328 0.27454 0.51610 0.24979 0.51487 0.25094 0.48559 0.15911 0.51613 0.26248 0.51595 0.26133 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.230646 -0.449036 -0.415507 -0.098170 -0.461939 0.205058 0.122217 -0.134711 -0.361550 -0.461445 -0.007554 -0.633543 -0.586221 -0.401392 0.400218 0.211069 0.131600 0.104989 0.136987 -0.646368 -0.427242 0.111965 0.201512 -0.366588 -0.424160 -0.369813 -0.255055 -0.218901 0.228783 0.254418 0.198462 0.236148 0.243832 0.266840 0.220115 0.229675 0.207621 0.217280 0.344193 0.317845 0.216735 0.204901 0.223087 0.234405 0.212178 0.234109 0.234186 0.355302 0.221394 0.222717 0.00000 1.18612257e-01 8.23333937e-02 3.70955335e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3015 0.2093 0.9429 1.0118 -155.3296 -157.3444 -151.7074 0.2000 -8.5434 3.1788 -0.5358 -2.5506 3.0864 0.2000 -8.5434 3.1788 57.4225 154.4890 -21.2276 -33.4807 18.2918 -11.1379 9.0130 2.1927 42.7838 -30.1017 -7316.9808 -3016.0929 -1480.8312 134.1982 46.0590 -194.4772 204.8633 -5.7372 37.1207 -1858.5012 -1433.2940 -847.8341 -78.3863 -42.0250 -12.2853 0 -1223.2205283 3.549E-9 2.039E-5 -0.3983364,-1.8963172,2.2946537,0.1487103,-6.3517814,2.3633469 C01 [X(C23H22N2O3)] 0.1186123 0.0823334 0.3709553 @ 0.000045484 -0.000053655 -0.000057888 0.000026840 -0.000012404 -0.000020967 -0.000013047 -0.000002660 0.000016198 0.000013255 -0.000001396 0.000028885 0.000000799 0.000037952 0.000002684 -0.000012485 -0.000010439 0.000019035 -0.000061896 0.000039129 0.000010601 0.000021325 -0.000040073 -0.000055057 -0.000016913 0.000019729 -0.000005289 0.000010854 0.000000765 0.000002243 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-0.000007890 -0.000004532 -0.000006651 -0.000005934 -0.000014024 -0.000007727 -0.000008702 -0.000003705 0.000007788 0.000012179 0.000003471 -0.000000810 -0.000004096 -0.000009165 0.000005410 -0.000001604 -0.000004418 0.000000495 0.000001646 0.000001005 -0.000002666 0.000002510 0.000000315 -0.000011266 0.000010699 0.000005038 -0.000004583 -0.000009136 0.000001024 0.000002496 0.000000392 0.000006172 0.000005962 0.000009505 -0.000004230 -0.000005210 -0.000010162 -0.000000742 0.000005170 -0.000014922 352.2576999999998 AuxInfo=1/0/N:20,27,28,25,26,21,24,10,14,13,12,15,19,17,23,22,8,11,16,18,9,6,7,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3/rA:50OOONNCCCCCC3CCCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s4s7;s1s6;s6;s6;s7;s8;s4s10;s11s13;s5s9;s12s16;s1s11;s17;s4;s15;s3s18;s5s19;s21s22;s19;s23;s25;s26s27;s8;s9;s10;s10;s12;s12;s13;s13;s14;s14;s2;s5;s20;s20;s20;s21;s24;s25;s26;s3;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000187741 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C23H22N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 352.2576999999998 0 1 AuxInfo=1/0/N:20,27,28,25,26,21,24,10,14,13,12,15,19,17,23,22,8,11,16,18,9,6,7,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3/rA:50OOONNCCCCCC3CCCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s4s7;s1s6;s6;s6;s7;s8;s4s10;s11s13;s5s9;s12s16;s1s11;s17;s4;s15;s3s18;s5s19;s21s22;s19;s23;s25;s26s27;s8;s9;s10;s10;s12;s12;s13;s13;s14;s14;s2;s5;s20;s20;s20;s21;s24;s25;s26;s3;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29153.inp" -scrdir="/scratch/" chk=000187741-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 000187741 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000410 0.000077 0.063069 0.013535 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.183146e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2716.1738735678 324 760 324 99 99 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.2576999999998 AuxInfo=1/0/N:20,27,28,25,26,21,24,10,14,13,12,15,19,17,23,22,8,11,16,18,9,6,7,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3/rA:50OOONNCCCCCC3CCCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s4s7;s1s6;s6;s6;s7;s8;s4s10;s11s13;s5s9;s12s16;s1s11;s17;s4;s15;s3s18;s5s19;s21s22;s19;s23;s25;s26s27;s8;s9;s10;s10;s12;s12;s13;s13;s14;s14;s2;s5;s20;s20;s20;s21;s24;s25;s26;s3;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.716272 0.000000 2.938272 7.233058 0.000000 5.169887 2.982701 6.893739 0.000000 3.144881 4.599084 5.343366 6.584785 0.000000 2.467755 2.521022 4.808308 2.872959 3.872889 0.000000 3.821176 1.482725 6.001871 2.544337 4.260592 1.560151 0.000000 4.806418 2.442358 6.506349 1.494250 5.752293 2.492217 1.562733 0.000000 1.547407 3.291256 4.398769 4.407173 2.557410 1.564316 2.673057 3.955495 0.000000 3.274028 2.971474 5.530357 2.486404 5.065199 1.573575 2.579778 2.966586 2.578649 0.000000 2.343474 3.804611 3.714272 3.327133 4.401695 1.527437 2.462666 2.817738 2.370544 2.560300 0.000000 4.113415 2.452062 6.016817 3.921911 3.730166 2.592877 1.556543 2.589612 3.096116 3.978381 2.996971 0.000000 4.830113 3.848314 5.807307 2.470575 6.148529 3.064538 2.590695 1.562563 4.427419 3.752837 2.521686 3.041307 0.000000 4.749125 2.801373 6.855274 1.476634 6.207095 2.609702 2.776210 2.536501 3.893736 1.542796 3.523612 4.330753 3.647647 0.000000 3.672396 4.354070 4.296518 3.199645 5.522757 2.623229 2.917262 2.566227 3.712360 3.451848 1.403438 3.292733 1.525268 3.933955 0.000000 2.490183 3.411582 4.956723 5.195899 1.403723 2.528114 2.888648 4.361611 1.490156 3.842736 3.159413 2.551329 4.803633 4.911830 4.265917 0.000000 3.598305 3.079698 5.708347 5.045171 2.287888 2.914956 2.518897 3.902606 2.577176 4.371284 3.434477 1.510113 4.331546 5.094794 4.154319 1.397715 0.000000 1.412894 4.835507 2.424542 4.635663 4.066782 2.396362 3.614066 4.207152 2.341493 3.304003 1.402968 3.887851 3.832355 4.583753 2.469623 3.153898 3.820459 0.000000 4.598517 4.242538 6.471980 6.443813 2.290414 4.338888 3.905486 5.236211 3.741048 5.770290 4.768439 2.684661 5.593534 6.495342 5.425771 2.287834 1.448398 4.944813 0.000000 6.640520 3.850195 8.274375 1.470848 7.914551 4.316208 3.734927 2.473385 5.831256 3.819332 4.742034 4.979057 3.331640 2.464717 4.382382 6.533360 6.231498 6.071416 7.560376 0.000000 4.206162 5.754505 3.786612 4.460534 6.278503 3.862318 4.297586 3.921331 4.680912 4.629848 2.397626 4.433502 2.606908 5.204036 1.418773 5.186176 5.135386 2.807308 6.248087 5.520203 0.000000 2.522785 6.139885 1.406323 5.597723 5.061462 3.734962 4.818071 5.168052 3.709910 4.535637 2.440651 4.914854 4.406231 5.723271 2.891473 4.337942 4.890306 1.408283 5.853715 6.951384 2.479246 0.000000 4.361615 5.029756 6.249438 7.251549 1.398411 4.770551 4.754001 6.207100 3.714696 6.097945 5.225701 3.810829 6.565725 7.062230 6.129041 2.281669 2.326478 5.044751 1.443873 8.481380 6.855592 5.922035 0.000000 3.762537 6.500769 2.497498 5.487174 6.090920 4.280135 5.064910 5.018958 4.675980 5.053248 2.767274 5.122430 3.891671 5.948573 2.465406 5.218879 5.451147 2.413444 6.446015 6.677682 1.416455 1.421995 6.776211 0.000000 5.957879 5.069139 7.596021 7.292179 3.625662 5.532997 4.820820 5.962066 5.116733 6.970641 5.880116 3.411566 6.258068 7.517341 6.303561 3.693591 2.638925 6.160681 1.420239 8.251787 7.061720 6.952134 2.468728 7.368353 0.000000 5.561623 6.329420 7.187575 8.651135 2.552083 6.176288 6.138610 7.578588 5.051687 7.477334 6.584938 5.113156 7.903248 8.449448 7.457807 3.668003 3.678160 6.292751 2.500176 9.856088 8.086794 7.040193 1.412292 7.913616 2.886302 0.000000 6.867247 6.338107 8.370716 8.667535 4.179555 6.762373 6.167486 7.358820 6.135725 8.187558 7.096297 4.794056 7.629957 8.816532 7.583171 4.651980 3.849676 7.200498 2.435674 9.642418 8.245274 7.910356 2.802643 8.410470 1.407820 2.472740 0.000000 6.699599 6.874920 8.189087 9.264161 3.765284 7.031313 6.720613 8.059906 6.107818 8.404765 7.394906 5.490378 8.349900 9.223638 8.083387 4.640608 4.249143 7.255481 2.831392 10.359863 8.697309 7.947478 2.411975 8.650726 2.468614 1.409480 1.427416 0.000000 5.773559 2.572149 7.501093 2.144601 6.290268 3.442172 2.151539 1.113103 4.790715 3.917252 3.849358 2.806830 2.189821 3.233898 3.482230 4.956144 4.238664 5.221098 5.413809 2.501977 4.750934 6.159129 6.544293 5.932517 5.907710 7.852210 7.308956 8.163285 0.000000 2.090336 3.554986 5.017219 4.813224 2.865878 2.244770 3.344966 4.619540 1.102985 2.637399 3.278326 3.965484 5.292773 3.971150 4.640033 2.173253 3.363155 3.168052 4.384254 6.179692 5.625043 4.501364 4.138299 5.563025 5.773330 5.370265 6.692913 6.523780 5.426144 0.000000 3.405665 3.196338 5.944003 3.402417 4.905993 2.205056 3.202473 3.877616 2.591518 1.106218 3.395461 4.513911 4.797000 2.156807 4.460842 3.873775 4.614402 3.853217 5.903264 4.605442 5.603758 5.143104 6.030805 5.869754 7.165575 7.344207 8.284933 8.361008 4.718506 2.180513 0.000000 3.214780 4.027680 4.998258 2.918498 5.608646 2.184966 3.406812 3.543822 3.051914 1.104526 2.536398 4.698695 3.942139 2.183769 3.347953 4.444573 5.079455 3.045002 6.476579 4.208013 4.275204 4.059515 6.723585 4.548708 7.710209 8.089356 8.910717 9.074406 4.588956 3.147000 1.782018 0.000000 5.192807 2.547859 7.100908 4.274421 4.432339 3.518983 2.167587 2.902273 4.070908 4.733138 4.023597 1.106760 3.519875 4.793638 4.131812 3.406424 2.174219 4.986945 2.932015 5.064849 5.270587 5.984340 4.246835 6.086571 3.242395 5.415016 4.638370 5.550289 2.673986 4.825651 5.229960 5.546455 0.000000 4.204894 3.404677 5.569124 4.150589 4.215475 2.972811 2.207413 2.741890 3.558770 4.408642 2.788395 1.104838 2.577701 4.800257 2.722608 3.095228 2.144317 3.650160 3.137156 5.196311 3.646351 4.411912 4.254915 4.390744 3.719510 5.497981 5.067498 5.811438 3.027492 4.570259 5.107642 4.920363 1.778106 0.000000 5.365889 4.238313 6.187623 3.406214 6.255821 3.758551 3.012905 2.210654 4.940175 4.691229 3.183834 2.909266 1.110503 4.605125 2.160074 4.998038 4.258370 4.368329 5.328843 4.081386 2.927683 4.824493 6.442604 4.209598 5.768895 7.696833 7.121353 7.970958 2.399689 5.892952 5.677376 4.960340 3.190383 2.202805 0.000000 5.655717 4.603099 6.396616 2.520307 7.212598 3.896252 3.506187 2.165593 5.342952 4.238702 3.317652 4.108299 1.105829 3.867534 2.181317 5.854414 5.426516 4.579138 6.692783 2.994455 2.912168 4.995837 7.667512 4.280468 7.319799 9.008551 8.696680 9.447247 2.617354 6.132843 5.326522 4.271720 4.480865 3.655094 1.775787 0.000000 5.389085 3.870195 7.297341 2.094952 7.137034 3.521766 3.864181 3.444448 4.725807 2.170328 4.248054 5.412304 4.360774 1.107889 4.579812 5.878850 6.161313 5.196868 7.568983 2.652684 5.704524 6.220697 8.072435 6.403593 8.616714 9.455599 9.909074 10.279595 4.109002 4.682978 2.614868 2.373213 5.882602 5.813008 5.389761 4.346596 0.000000 5.250221 2.330714 7.634072 2.157401 6.184488 3.057783 2.898409 2.933742 4.132698 2.184462 4.258824 4.396227 4.317266 1.112632 4.757096 4.965955 5.078208 5.295439 6.381205 2.791418 6.103382 6.540940 6.956026 6.853492 7.342100 8.294514 8.603537 9.020640 3.339511 4.057857 2.357015 3.067759 4.675417 5.075486 5.134263 4.627980 1.795037 0.000000 4.614768 0.993591 7.276522 3.925648 3.909271 2.818395 2.012897 3.294717 3.092377 3.454677 4.153351 2.492269 4.560391 3.594113 4.884213 2.910619 2.627934 4.969708 3.602684 4.842204 6.230280 6.309370 4.271777 6.828033 4.472017 5.510709 5.642758 6.079346 3.423133 3.260060 3.445089 4.515529 2.581599 3.569559 4.844098 5.419195 4.641259 3.069005 0.000000 3.098662 5.320518 5.191760 7.158316 1.018377 4.346052 4.998219 6.468163 2.846797 5.359784 4.828325 4.642824 6.834748 6.635978 6.052669 2.150631 3.259549 4.241534 3.275664 8.533328 6.712729 5.153307 2.160761 6.338376 4.557280 2.927121 4.944045 4.289268 7.097361 2.897011 5.068215 5.784755 5.403785 5.083366 7.033197 7.862878 7.474834 6.650944 4.644139 0.000000 7.113290 4.491095 8.456977 2.123728 8.390151 4.852574 4.153732 2.666374 6.403644 4.600067 4.999482 5.160550 3.088388 3.414444 4.332438 6.994893 6.542903 6.361999 7.824922 1.106020 5.314447 7.083534 8.853621 6.596222 8.394235 10.212385 9.799913 10.618460 2.509819 6.896579 5.494547 4.890425 5.176740 5.179163 3.666844 2.498743 3.631167 3.820852 5.474851 9.064914 0.000000 7.150897 3.613241 9.039440 2.171833 8.030413 4.721850 3.896262 2.868614 6.139382 4.273398 5.396963 5.075714 4.017596 2.835850 5.161491 6.697789 6.300329 6.734620 7.538656 1.118581 6.392122 7.730039 8.501772 7.546308 8.137158 9.831702 9.500932 10.262157 2.547459 6.407615 4.883392 4.871651 4.957939 5.466680 4.605810 3.848692 3.132723 2.707445 4.572115 8.695998 1.798335 0.000000 7.081266 4.662815 8.629558 2.116630 8.626618 4.898724 4.591006 3.417813 6.382056 4.080619 5.295397 5.938017 4.135029 2.679610 4.986314 7.257218 7.109748 6.530591 8.478951 1.105778 6.015955 7.358713 9.308111 7.094898 9.249459 10.698185 10.631754 11.283101 3.591801 6.614415 4.790783 4.282322 6.104965 6.149044 4.987013 3.650319 2.387274 3.093794 5.632809 9.159219 1.784645 1.799866 0.000000 5.300201 6.436671 4.664563 4.891372 7.244214 4.788557 5.001416 4.356772 5.715082 5.488695 3.402650 5.070839 2.853028 5.843768 2.184591 6.143165 5.930474 3.902469 6.986767 5.721778 1.096058 3.459464 7.710264 2.172137 7.650257 8.909977 8.841740 9.405928 5.026556 6.668862 6.517074 5.136225 5.762988 4.184953 2.968295 2.846380 6.284452 6.750742 6.984722 7.729458 5.309688 6.625369 6.206926 0.000000 4.679972 7.585460 2.746566 6.466900 6.966526 5.377427 6.138344 6.019630 5.711030 6.105399 3.865779 6.114420 4.778023 6.976237 3.453778 6.199426 6.416646 3.410600 7.308633 7.581331 2.177222 2.176427 7.598230 1.098622 8.157154 8.646080 9.126796 9.345473 6.890510 6.577819 6.911978 5.526321 7.044325 5.304454 4.994837 5.038136 7.365390 7.911462 7.909890 7.160830 7.413591 8.491612 7.953930 2.488753 0.000000 6.458737 4.973615 8.028932 7.034996 4.482239 5.679418 4.716141 5.633609 5.560328 7.096000 5.977639 3.251971 5.899761 7.444341 6.180011 4.261719 2.983378 6.466433 2.191833 7.849838 6.960801 7.234779 3.470605 7.456871 1.095878 3.982123 2.178698 3.462248 5.406947 6.287973 7.410201 7.856726 2.793910 3.470694 5.280732 6.900562 8.548603 7.266907 4.532334 5.462136 7.884496 7.694588 8.897572 7.421824 8.239536 0.000000 5.799808 7.067403 7.335418 9.355830 2.897510 6.741639 6.899057 8.377768 5.450031 7.947046 7.151163 6.005027 8.703185 9.028592 8.129621 4.218430 4.519055 6.683109 3.498362 10.613320 8.702456 7.380564 2.195125 8.380330 3.981876 1.095592 3.468098 2.184546 8.732110 5.619323 7.706447 8.496315 6.392530 6.392033 8.574465 9.801670 9.982614 8.883713 6.223193 2.888121 11.027343 10.615468 11.397812 9.578535 9.072740 5.077671 0.000000 3.914049 8.059880 0.989442 7.529701 6.212361 5.644710 6.763733 7.133053 5.344350 6.354567 4.418103 6.716969 6.260994 7.606802 4.754161 5.843098 6.488614 3.251514 7.200459 8.853769 3.962691 1.979369 7.022667 2.555892 8.234995 7.897119 8.979217 8.826536 8.106492 5.996438 6.836762 5.757414 7.773898 6.148203 6.574879 6.757596 8.005469 8.440279 8.145305 6.077445 8.941866 9.675300 9.189772 4.666222 2.383432 8.622687 8.045767 0.000000 7.908060 7.106945 9.304183 9.412041 5.274245 7.694083 6.971184 8.054194 7.167350 9.123240 7.991842 5.547456 8.291123 9.655274 8.358373 5.694640 4.785057 8.161211 3.431753 10.292078 8.986171 8.818374 3.897971 9.216331 2.171346 3.453091 1.095591 2.181899 7.886616 7.745491 9.259823 9.864334 5.232509 5.756687 7.676506 9.321752 10.758118 9.414573 6.451714 6.034882 10.377716 10.100682 11.318405 9.492488 9.889198 2.507504 4.357840 9.861416 0.000000 7.651622 7.931200 9.016395 10.357769 4.696305 8.104007 7.813818 9.152341 7.124754 9.461543 8.451394 6.579766 9.426234 10.298190 9.140984 5.677729 5.343223 8.245220 3.926891 11.445972 9.702334 8.875899 3.410094 9.596808 3.450839 2.169003 2.183596 1.095728 9.236235 7.487999 9.377759 10.121089 6.604922 6.876713 9.019293 10.521474 11.349040 10.073488 7.111016 5.083186 11.701036 11.327893 12.371473 10.397262 10.239635 4.353512 2.510141 9.616704 2.496761 0.000000 C23H22N2O3 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 0 352.2576999999998 AuxInfo=1/0/N:20,27,28,25,26,21,24,10,14,13,12,15,19,17,23,22,8,11,16,18,9,6,7,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3/rA:50OOONNCCCCCC3CCCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s4s7;s1s6;s6;s6;s7;s8;s4s10;s11s13;s5s9;s12s16;s1s11;s17;s4;s15;s3s18;s5s19;s21s22;s19;s23;s25;s26s27;s8;s9;s10;s10;s12;s12;s13;s13;s14;s14;s2;s5;s20;s20;s20;s21;s24;s25;s26;s3;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2740128 0.1518593 0.1212997 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= 22578 NPrTT= 116094 LenC2= 19760 LenP2D= 62150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 3.20D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 312 312 313 314 314 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1222.82085425024 -1222.96310772474 -0.142253474503 -1223.12851377522 -0.165406050481 -1222.48003418701 0.648479588210 -1223.14797074137 -0.667936554351 -1223.21969493299 -0.071724191621 -1223.22022724693 -0.000532313945 -1223.22029597755 -0.000068730617 -1223.22031018419 -0.000014206641 -1223.22051377698 -0.000203592789 -1223.22053483915 -0.000021062175 -1223.22053067517 0.000004163986 -1223.22053552625 -0.000004851083 -1223.22053565910 -0.000000132846 -1223.22053566253 -0.000000003428 -1223.22053566292 -0.000000000391 -1223.22053566291 0.000000000002 -1223.22053566298 -0.000000000065 -1223.22053566 18 1.217245153275e+03 -8.283168364181e+03 3.126528801675e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 338002 IEndB= 338002 NGot= 402653184 MDV= 402437123 LenX= 402437123 LenY= 402331706 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652356 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= 770000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.23D-14 1.00D-09 XBig12= 5.19D+02 1.30D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.23D-14 1.00D-09 XBig12= 1.14D+02 1.99D+00. 150 vectors produced by pass 2 Test12= 2.23D-14 1.00D-09 XBig12= 5.22D-01 5.65D-02. 150 vectors produced by pass 3 Test12= 2.23D-14 1.00D-09 XBig12= 2.54D-04 9.34D-04. 110 vectors produced by pass 4 Test12= 2.23D-14 1.00D-09 XBig12= 5.55D-08 1.82D-05. 14 vectors produced by pass 5 Test12= 2.23D-14 1.00D-09 XBig12= 7.79D-12 2.87D-07. 3 vectors produced by pass 6 Test12= 2.23D-14 1.00D-09 XBig12= 4.47D-15 4.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 727 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 266.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 321.128 1.546 252.559 -4.455 -14.583 224.523 520.522 10.532 469.398 -23.294 -80.037 495.047 (Enter /mnt/data/applications/G09/g09/l716.exe) PT15481.200S 2017-10-11T20:43:34.000+02:00 -18.78821 -18.78476 -18.75765 -14.04407 -13.97721 -9.96957 -9.96793 -9.96365 -9.94940 -9.94129 -9.93999 -9.93007 -9.92806 -9.90779 -9.90769 -9.90690 -9.90688 -9.90668 -9.90614 -9.90507 -9.90479 -9.90363 -9.90346 -9.90243 -9.89907 -9.89877 -9.89720 -9.89160 -0.96910 -0.95578 -0.93056 -0.90117 -0.83314 -0.78320 -0.76560 -0.75933 -0.72529 -0.71378 -0.69058 -0.68010 -0.66769 -0.66508 -0.64623 -0.63857 -0.60474 -0.59479 -0.56862 -0.55715 -0.54767 -0.54465 -0.53842 -0.52390 -0.50275 -0.49111 -0.48734 -0.46560 -0.45197 -0.44196 -0.43553 -0.43317 -0.42677 -0.41832 -0.41349 -0.40597 -0.39415 -0.39331 -0.38651 -0.38481 -0.37891 -0.37598 -0.36993 -0.36381 -0.36005 -0.35711 -0.35177 -0.34579 -0.34168 -0.33203 -0.32493 -0.31718 -0.31153 -0.31027 -0.30448 -0.30115 -0.29807 -0.29592 -0.29087 -0.28973 -0.28376 -0.27947 -0.26385 -0.26103 -0.24637 -0.22147 -0.20298 -0.19775 -0.18381 -0.17478 -0.14687 -0.05476 -0.02869 -0.01817 -0.01502 0.00577 0.03243 0.04104 0.05240 0.07634 0.08303 0.08678 0.08841 0.09350 0.09846 0.10235 0.10673 0.11043 0.11490 0.11828 0.12548 0.12792 0.12901 0.13201 0.13408 0.14166 0.14378 0.15036 0.15305 0.15597 0.16379 0.16653 0.17106 0.17593 0.18219 0.18672 0.18979 0.19177 0.20030 0.20620 0.20752 0.21335 0.21794 0.22304 0.22868 0.23007 0.23655 0.23768 0.24534 0.25156 0.25683 0.25925 0.26808 0.26951 0.27247 0.27855 0.28153 0.28457 0.28963 0.29169 0.29953 0.30107 0.31336 0.31886 0.32027 0.32469 0.33419 0.33586 0.33998 0.34614 0.35105 0.35642 0.35965 0.36217 0.36376 0.37051 0.37121 0.37931 0.38043 0.38584 0.38713 0.39549 0.39673 0.40095 0.40694 0.40759 0.41174 0.42275 0.42545 0.42994 0.43614 0.43839 0.44608 0.45591 0.46085 0.46914 0.46982 0.47447 0.47964 0.48949 0.49721 0.50417 0.50736 0.52073 0.53365 0.53754 0.54841 0.55117 0.55628 0.56780 0.57853 0.58280 0.59524 0.60084 0.60636 0.61299 0.61717 0.62079 0.62988 0.63324 0.63847 0.66153 0.66180 0.68536 0.69206 0.69910 0.71203 0.71514 0.72038 0.74114 0.74845 0.76722 0.78233 0.79163 0.79512 0.81358 0.82314 0.83763 0.86433 0.86611 0.88063 0.88767 0.89525 0.90317 0.91459 0.91935 0.92905 0.93667 0.94006 0.94839 0.96315 0.96705 0.97679 0.98730 0.99733 1.00504 1.01067 1.02318 1.03393 1.04526 1.05499 1.07063 1.07572 1.08827 1.09294 1.11797 1.12681 1.13280 1.14399 1.15506 1.15655 1.16864 1.17493 1.18372 1.18480 1.20168 1.20607 1.21480 1.23735 1.24665 1.25381 1.27443 1.28309 1.28573 1.32352 1.34709 1.37585 1.41572 1.45522 1.46085 1.49470 1.52837 1.53666 1.59455 1.73339 1.74578 1.83511 1.86074 22.31151 22.37754 22.49958 22.53709 22.57298 22.57820 22.58183 22.58912 22.60482 22.62446 22.64089 22.66333 22.67323 22.68764 22.69249 22.70084 22.72163 22.72261 22.73928 22.76259 22.78189 22.82235 22.83549 31.52450 31.58454 41.52631 41.58325 41.60073 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.230659 -0.449031 -0.415522 -0.098295 -0.461933 0.204522 0.122495 -0.134858 -0.361461 -0.461329 -0.007597 -0.633719 -0.586083 -0.401191 0.400278 0.210890 0.131855 0.105121 0.137059 -0.646348 -0.427314 0.112054 0.201541 -0.366668 -0.424224 -0.369849 -0.255071 -0.218925 0.228772 0.254431 0.198460 0.236156 0.243845 0.266870 0.220098 0.229659 0.207589 0.217254 0.344203 0.317840 0.216750 0.204929 0.223089 0.234422 0.212180 0.234108 0.234184 0.355302 0.221396 0.222725 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O N N C C C C C C C C C C C C C C C C C C C C C C C -0.230659 -0.104828 -0.060219 -0.098295 -0.144093 0.204522 0.122495 0.093915 -0.107030 -0.026713 -0.007597 -0.123004 -0.136325 0.023652 0.400278 0.210890 0.131855 0.105121 0.137059 -0.001581 -0.192892 0.112054 0.201541 -0.154488 -0.190116 -0.135666 -0.033675 0.003800 0.00000 1.13433538e-01 5.94676353e-02 3.76798624e-01 3.21128368e+02 1.54605762e+00 2.52559330e+02 -4.45487320e+00 -1.45832077e+01 2.24523340e+02 -3.5360 -0.0007 -0.0006 -0.0005 3.7564 9.3995 30.3265 46.3371 69.8936 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.1940 46.2104 69.8780 92.2008 101.8736 127.6530 152.5763 170.9464 188.1156 210.6637 224.8258 235.4073 238.1181 246.0459 282.8441 285.5293 290.8267 305.0974 317.1804 328.4890 344.2235 348.9426 360.4383 368.8114 398.0628 425.1773 431.9992 443.6162 456.5449 485.9844 513.0249 525.6911 544.1084 555.1448 563.1262 567.9578 577.1189 584.6790 589.9936 601.6737 621.6606 644.0669 668.2025 680.8350 722.7338 731.0028 742.0668 752.2158 759.1272 763.4176 774.5734 778.4792 808.0105 841.1835 851.7099 855.8235 874.2899 884.9285 898.1544 917.7292 932.1637 933.8745 956.5767 972.8668 977.6304 996.2630 1001.1036 1010.5816 1033.8910 1042.4746 1064.0278 1074.5203 1080.6929 1102.4006 1114.0617 1115.4502 1140.1513 1143.0543 1157.5629 1160.9984 1169.9921 1175.8569 1180.4927 1206.3828 1211.5755 1215.4062 1220.3877 1229.5198 1233.4915 1254.8671 1262.4341 1262.8912 1270.1371 1273.7062 1282.3852 1296.3669 1319.8039 1334.4066 1338.3790 1344.2693 1359.3404 1366.1156 1380.5540 1405.0042 1410.5883 1434.8945 1438.1149 1446.3001 1453.3478 1457.8229 1459.8847 1463.4400 1465.8773 1479.0893 1484.9993 1489.7469 1490.8722 1576.1235 1591.0425 1612.9979 1631.7587 1642.3895 2866.1474 2924.4830 2933.2566 2960.8529 2992.3000 2992.8366 3005.8779 3006.2014 3031.6238 3041.5088 3046.7548 3060.3784 3061.6205 3107.7324 3124.6531 3132.3271 3138.9481 3145.9113 3163.2714 3512.9355 3580.1646 3601.3082 5.4426 3.7441 3.9497 4.8664 5.6142 4.5414 3.9858 2.4118 4.2345 2.3774 2.5766 2.5342 4.5185 4.9660 3.1562 2.8650 3.0904 1.6518 2.1813 4.1392 3.3590 3.5953 1.4819 2.8943 4.0203 3.2513 3.1375 3.4663 5.0064 3.8083 2.7163 1.3362 4.4156 5.0328 4.3403 4.3413 4.1173 4.5910 5.4154 5.4142 5.1512 3.4387 5.2713 5.8666 4.2061 4.9690 3.9376 1.4957 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