Gaussian 09 GINC-KIMIK2065 CBGUSER 000086551 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 372.2457999999997 0 1 AuxInfo=1/0/N:24,29,22,23,27,28,10,19,20,25,26,9,11,15,18,17,21,14,8,12,16,13,7,6,2,4,5,3,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,16.3,17.3,20.3,21.3,22.3,25.1,27.1,28.1/rA:53OO1O1OO1NNCCCCC3C3CCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s6s10;s2s7s8;s1s3s6;s7;s14;s4s5s14;s15;s1;s17;s17;s18;s19;s20;s22s23;s21;s21;s25;s26;s27s28;s8;s9;s9;s10;s10;s11;s11;s7;s14;s15;s15;s18;s18;s19;s20;s4;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21864.inp" -scrdir="/scratch/" chk=000086551.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000086551 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 16 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 14 14 14 15 15 15 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 27 28 28 29 13 18 12 13 16 45 16 8 11 13 12 14 37 9 12 30 10 31 32 11 33 34 35 36 15 16 38 17 39 40 19 20 21 41 42 22 43 23 44 25 26 24 46 24 47 48 27 49 28 50 29 51 29 52 53 1.3694 1.432 1.2283 1.229 1.3545 0.981 1.2267 1.4558 1.4589 1.387 1.3843 1.4451 1.0157 1.5246 1.4988 1.0955 1.5278 1.0972 1.0933 1.5209 1.0934 1.0967 1.0937 1.0954 1.5342 1.5217 1.0973 1.5098 1.0981 1.0991 1.3949 1.3951 1.5005 1.0971 1.097 1.3948 1.0867 1.3948 1.0866 1.395 1.3949 1.3947 1.0861 1.3949 1.0861 1.0859 1.3949 1.0868 1.3949 1.0868 1.3947 1.086 1.395 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 16 8 8 11 12 12 14 6 6 6 9 9 12 8 8 8 10 10 31 9 9 9 11 11 33 6 6 6 10 10 35 2 2 7 1 1 3 7 7 7 15 15 16 14 14 14 17 17 39 4 4 5 15 15 19 1 1 1 21 21 41 17 17 22 17 17 23 18 18 25 19 19 24 20 20 24 22 22 23 21 21 27 21 21 28 25 25 29 26 26 29 27 27 28 1 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 18 45 11 13 13 14 37 37 9 12 30 12 30 30 10 31 32 31 32 32 11 33 34 33 34 34 10 35 36 35 36 36 7 8 8 3 6 6 15 16 38 16 38 38 17 39 40 39 40 40 5 14 14 19 20 20 21 41 42 41 42 42 22 43 43 23 44 44 25 26 26 24 46 46 24 47 47 23 48 48 27 49 49 28 50 50 29 51 51 29 52 52 28 53 53 115.9571 111.9834 111.4602 123.2484 124.8693 123.1659 118.912 117.7557 104.5497 107.0917 111.1552 111.8543 112.4256 109.557 103.5115 109.4237 115.3304 108.9111 111.7117 107.7894 103.3212 112.993 109.7102 112.6235 109.9861 108.139 104.7429 110.3132 107.6763 113.4829 111.6589 108.7712 125.9006 121.8432 112.2475 123.7783 111.967 124.2547 111.1327 111.1405 107.4799 109.9713 110.4257 106.5641 112.9636 110.1389 110.1198 109.1996 109.0761 105.0324 122.2053 114.8369 122.9569 120.0036 120.0093 119.9871 109.0452 109.7067 109.7211 110.1609 110.1734 108.0215 120.011 120.6601 119.3288 119.9956 120.8838 119.119 119.9971 120.0123 119.9905 119.9997 119.9849 120.0153 120.0075 120.0148 119.9775 119.9991 120.061 119.9379 120.0048 120.6805 119.3144 120.0026 120.6858 119.3113 120.0002 120.0176 119.9822 119.9976 120.0208 119.9815 120.0043 120.0062 119.9895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 13 13 13 45 45 11 11 11 13 13 13 8 8 8 13 13 13 8 8 11 11 14 14 37 37 12 12 12 37 37 37 6 6 6 12 12 12 30 30 30 6 6 9 9 30 30 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 7 7 7 16 16 16 38 38 38 7 7 15 15 38 38 14 14 39 39 40 40 15 15 20 20 15 15 19 19 1 1 41 41 42 42 17 17 43 43 17 17 44 44 18 18 26 26 18 18 25 25 19 19 46 46 20 20 47 47 21 21 49 49 21 21 50 50 25 25 51 51 26 26 52 52 1 1 1 1 1 4 4 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 13 13 18 18 18 16 16 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 24 24 24 24 24 24 24 24 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 3 6 21 41 42 5 14 9 12 30 9 12 30 10 35 36 10 35 36 1 3 1 3 2 8 2 8 15 16 38 15 16 38 10 31 32 10 31 32 10 31 32 2 7 2 7 2 7 11 33 34 11 33 34 11 33 34 6 35 36 6 35 36 6 35 36 17 39 40 17 39 40 17 39 40 4 5 4 5 4 5 19 20 19 20 19 20 22 43 22 43 23 44 23 44 25 26 25 26 25 26 24 46 24 46 24 47 24 47 27 49 27 49 28 50 28 50 23 48 23 48 22 48 22 48 29 51 29 51 29 52 29 52 28 53 28 53 27 53 27 53 -0.0023 -179.9178 -179.9975 -59.2705 59.2513 -0.1394 -179.8109 -11.113 107.7133 -132.6494 161.7513 -79.4224 40.2149 -11.2161 -133.6805 107.7582 176.0581 53.5938 -64.9676 8.0092 -171.9058 179.9089 -0.0061 0.0045 178.9405 -175.197 3.739 151.2656 -85.9105 30.3356 -33.4809 89.3431 -154.4109 28.7087 -87.2788 151.0308 -86.838 157.1745 35.4841 149.4037 33.4163 -88.2742 0.0573 -178.9281 114.0425 -64.9429 -120.601 60.4136 -35.3514 -157.3501 81.9023 80.9987 -41.0001 -161.7477 -160.0525 77.9487 -42.7989 28.7423 149.1208 -87.5101 150.9886 -88.6329 34.7362 -88.3172 32.0613 155.4304 -58.1737 179.4274 64.0516 178.3313 55.9324 -59.4434 61.0079 -61.391 -176.7668 -4.8766 175.4547 118.6138 -61.0548 -121.6844 58.6469 -89.977 89.9961 32.9458 -147.0811 147.2148 -32.8121 179.9949 0.1005 0.0218 -179.8726 -179.9873 0.472 -0.0142 -179.5549 -89.9826 90.004 149.5691 -30.4443 30.4911 -149.5222 -0.0185 179.8252 179.8773 -0.279 0.0033 -179.8422 179.5521 -0.2934 179.9893 0.172 0.0026 -179.8147 -179.9956 -0.1928 -0.0089 179.7939 0.0076 179.4891 -179.836 -0.3545 0.0 -179.4821 179.8456 0.3634 -0.0005 -179.9042 179.8193 -0.0843 0.013 179.885 -179.7925 0.0795 0.0047 179.9947 179.9084 -0.1016 -0.0109 179.999 -179.8829 0.127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 301 318 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24753 NPrTT= 126934 LenC2= 21225 LenP2D= 64333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 9.24D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Using GEDIIS/GDIIS optimizer. local minimum Step number 64 out of a maximum of 301 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00289 0.00319 0.00541 0.00570 0.00687 0.00739 0.00934 0.00978 0.01147 0.01602 0.01700 0.01787 0.01877 0.02112 0.02142 0.02154 0.02155 0.02157 0.02161 0.02164 0.02169 0.02171 0.02175 0.02181 0.02205 0.02223 0.02286 0.02317 0.02335 0.02449 0.02574 0.02945 0.03215 0.03481 0.03875 0.04437 0.04558 0.04782 0.05055 0.05225 0.05388 0.05552 0.05650 0.05785 0.05969 0.06372 0.06504 0.06562 0.06726 0.06881 0.07044 0.07258 0.07422 0.08528 0.08564 0.09295 0.09658 0.10965 0.11706 0.13440 0.14082 0.15127 0.15708 0.15730 0.15862 0.15952 0.15983 0.15985 0.16007 0.16010 0.16017 0.16035 0.16072 0.16082 0.17700 0.19072 0.20193 0.20800 0.21521 0.21921 0.21935 0.22010 0.22136 0.22460 0.22958 0.23767 0.24002 0.24314 0.24888 0.25343 0.25585 0.26231 0.26713 0.27578 0.28020 0.28339 0.28844 0.29500 0.29915 0.31050 0.32337 0.32527 0.33507 0.33744 0.33885 0.33946 0.34009 0.34023 0.34093 0.34169 0.34215 0.34330 0.34408 0.34466 0.34665 0.35116 0.35154 0.35227 0.35247 0.35268 0.35275 0.35281 0.35291 0.35315 0.35391 0.35745 0.36846 0.39605 0.40604 0.42185 0.42288 0.42579 0.43135 0.44196 0.46000 0.46084 0.46295 0.46421 0.46506 0.46542 0.46670 0.46783 0.47912 0.48246 0.49616 0.51144 0.53537 0.63513 0.64402 0.81857 0.91239 0.92023 RFO step: Lambda=-2.07289991D-08. 1 2 0.00053145 0.00000013 0.00000008 0.00000000 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 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 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2.08754 2.93193 2.08811 2.07998 2.92502 2.08320 2.08481 2.08540 2.09096 2.93431 2.90182 2.09319 2.88734 2.09336 2.09134 2.68059 2.68278 2.85844 2.08099 2.08367 2.67051 2.07071 2.67047 2.07410 2.68296 2.67982 2.67148 2.07017 2.67230 2.07088 2.07019 2.66877 2.07117 2.67010 2.07360 2.67407 2.07069 2.67296 2.07076 2.07101 2.00500 1.89793 1.96456 2.20349 2.10268 2.10127 2.06850 2.10738 1.79345 1.94850 1.90534 1.94855 1.97460 1.89256 1.80731 1.91199 1.94008 1.93597 1.95547 1.91099 1.81916 1.96713 1.90600 1.94807 1.92991 1.89296 1.80567 1.92889 1.90790 1.97653 1.96370 1.88026 2.13084 2.14945 2.00287 2.15460 1.93679 2.19176 1.94203 1.97325 1.92308 1.88942 1.91663 1.81491 2.01717 1.86431 1.89773 1.90667 1.91030 1.86113 2.14392 1.96740 2.16811 2.13976 2.07649 2.06622 1.94109 1.80174 1.87165 1.96051 1.95865 1.92208 2.10758 2.09851 2.07707 2.11238 2.08287 2.08789 2.10082 2.10339 2.07897 2.10050 2.08847 2.09420 2.09505 2.09152 2.09661 2.08457 2.09885 2.09976 2.10021 2.07768 2.10524 2.10491 2.08585 2.09243 2.09786 2.09156 2.09375 2.09353 2.09477 2.09488 2.09088 2.09689 2.09542 0.10320 -3.04704 1.58946 -2.58781 -0.55800 -0.10023 3.13089 -0.29568 1.79488 -2.39609 2.67622 -1.51640 0.57581 -0.10043 -2.22144 1.99515 -3.08334 1.07884 -0.98775 0.14107 -3.00938 3.10071 -0.04975 0.05250 -3.09683 3.07716 -0.07217 -3.09806 -0.96741 1.05494 0.16310 2.29375 -1.96709 0.56686 -1.49934 2.66958 -1.52366 2.69332 0.57906 2.61884 0.55264 -1.56162 -1.94853 1.20089 0.04803 -3.08573 2.23494 -0.89883 -0.64261 -2.75804 1.42006 1.40691 -0.70852 -2.81361 -2.73485 1.43290 -0.67218 0.45555 2.54420 -1.60151 2.58362 -1.61092 0.52657 -1.59065 0.49800 2.63548 -0.98968 -3.11481 1.16603 3.11499 0.98986 -1.01249 1.14423 -0.98089 -2.98324 -0.62603 2.60654 1.53382 -1.51679 -2.71178 0.52079 -0.51713 2.66570 1.58514 -1.51522 -2.66623 0.51660 -3.09983 0.04964 0.00076 -3.13295 3.09293 -0.03826 -0.00918 -3.14037 -1.50765 1.63362 2.76591 -0.37601 0.58904 -2.55288 0.00629 -3.13101 3.14010 0.00280 0.01056 -3.13355 -3.14147 -0.00239 3.13522 0.00467 -0.00605 -3.13660 -3.13648 0.00501 0.00479 -3.13690 -0.00498 3.13938 3.13231 -0.00652 -0.00335 3.13548 3.14076 -0.00359 0.00381 3.14081 3.13418 -0.01200 -0.00127 -3.13939 3.14042 0.00230 -0.00023 3.13817 -3.13723 0.00117 -0.00104 -3.13944 3.13708 -0.00132 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.002463 0.000531 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.163920e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 14 14 14 15 15 15 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 27 28 28 29 13 18 12 13 16 45 16 8 11 13 12 14 37 9 12 30 10 31 32 11 33 34 35 36 15 16 38 17 39 40 19 20 21 41 42 22 43 23 44 25 26 24 46 24 47 48 27 49 28 50 29 51 29 52 53 1.4265 1.5075 1.2715 1.261 1.3972 0.9951 1.2484 1.4928 1.4909 1.3684 1.3745 1.4633 1.03 1.5436 1.5558 1.1047 1.5515 1.105 1.1007 1.5479 1.1024 1.1032 1.1035 1.1065 1.5528 1.5356 1.1077 1.5279 1.1078 1.1067 1.4185 1.4197 1.5126 1.1012 1.1026 1.4132 1.0958 1.4132 1.0976 1.4198 1.4181 1.4137 1.0955 1.4141 1.0959 1.0955 1.4123 1.096 1.413 1.0973 1.4151 1.0958 1.4145 1.0958 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 16 8 8 11 12 12 14 6 6 6 9 9 12 8 8 8 10 10 31 9 9 9 11 11 33 6 6 6 10 10 35 2 2 7 1 1 3 7 7 7 15 15 16 14 14 14 17 17 39 4 4 5 15 15 19 1 1 1 21 21 41 17 17 22 17 17 23 18 18 25 19 19 24 20 20 24 22 22 23 21 21 27 21 21 28 25 25 29 26 26 29 27 27 28 1 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 18 45 11 13 13 14 37 37 9 12 30 12 30 30 10 31 32 31 32 32 11 33 34 33 34 34 10 35 36 35 36 36 7 8 8 3 6 6 15 16 38 16 38 38 17 39 40 39 40 40 5 14 14 19 20 20 21 41 42 41 42 42 22 43 43 23 44 44 25 26 26 24 46 46 24 47 47 23 48 48 27 49 49 28 50 50 29 51 51 29 52 52 28 53 53 114.8826 108.7429 112.56 126.2499 120.4743 120.3949 118.5121 120.7464 102.7572 111.6434 109.1655 111.6428 113.1364 108.436 103.5513 109.5501 111.1585 110.9234 112.0392 109.4909 104.2296 112.708 109.2049 111.6162 110.5767 108.4588 103.4569 110.5162 109.3146 113.2465 112.5115 107.7328 122.0884 123.1532 114.7568 123.448 110.9715 125.5784 111.2707 113.0588 110.1846 108.2547 109.8147 103.9871 115.5824 106.8157 108.7297 109.2422 109.4509 106.6339 122.8368 112.7234 124.2246 122.6041 118.9703 118.3847 111.2162 103.233 107.236 112.3285 112.2226 110.1281 120.7558 120.2357 119.007 121.0315 119.3394 119.6265 120.3702 120.513 119.1168 120.3501 119.6608 119.9886 120.0374 119.8354 120.127 119.4372 120.2546 120.308 120.3331 119.0427 120.6211 120.6024 119.5105 119.8872 120.1983 119.8386 119.9625 119.9498 120.0221 120.0278 119.7987 120.1425 120.0585 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 13 13 13 45 45 11 11 11 13 13 13 8 8 8 13 13 13 8 8 11 11 14 14 37 37 12 12 12 37 37 37 6 6 6 12 12 12 30 30 30 6 6 9 9 30 30 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 7 7 7 16 16 16 38 38 38 7 7 15 15 38 38 14 14 39 39 40 40 15 15 20 20 15 15 19 19 1 1 41 41 42 42 17 17 43 43 17 17 44 44 18 18 26 26 18 18 25 25 19 19 46 46 20 20 47 47 21 21 49 49 21 21 50 50 25 25 51 51 26 26 52 1 1 1 1 1 4 4 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 13 13 18 18 18 16 16 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 24 24 24 24 24 24 24 24 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 3 6 21 41 42 5 14 9 12 30 9 12 30 10 35 36 10 35 36 1 3 1 3 2 8 2 8 15 16 38 15 16 38 10 31 32 10 31 32 10 31 32 2 7 2 7 2 7 11 33 34 11 33 34 11 33 34 6 35 36 6 35 36 6 35 36 17 39 40 17 39 40 17 39 40 4 5 4 5 4 5 19 20 19 20 19 20 22 43 22 43 23 44 23 44 25 26 25 26 25 26 24 46 24 46 24 47 24 47 27 49 27 49 28 50 28 50 23 48 23 48 22 48 22 48 29 51 29 51 29 52 29 52 28 53 28 53 27 53 27 5.9073 -174.587 91.0854 -148.2547 -31.9539 -5.7424 179.3862 -16.9362 102.8442 -137.2807 153.3265 -86.8931 32.9821 -5.7603 -127.2843 114.3073 -176.6546 61.8214 -56.587 8.1001 -172.407 177.6591 -2.848 3.0114 -177.4301 176.3032 -4.1383 -177.5015 -55.4253 60.4474 9.358 131.4342 -112.6931 32.4776 -85.9084 152.9534 -87.3033 154.3107 33.1726 150.0448 31.6589 -89.4793 -111.6504 68.7964 2.7454 -176.8078 128.0459 -51.5073 -36.821 -158.0261 81.3618 80.609 -40.5961 -161.2081 -156.6972 82.0976 -38.5144 26.1059 145.7752 -91.7543 148.0348 -92.2959 30.1746 -91.1319 28.5374 151.0079 -56.6994 -178.4611 66.8158 178.4815 56.7198 -58.0034 65.5659 -56.1959 -170.919 -35.8584 149.3535 87.8922 -86.8959 -155.3635 29.8484 -29.6185 152.7477 90.8342 -86.7996 -152.7541 29.6121 -177.6032 2.8475 0.0438 -179.5055 177.2066 -2.1997 -0.5278 -179.934 -86.3562 93.6259 158.4997 -21.5182 33.7732 -146.2447 0.3616 -179.3916 179.9164 0.1632 0.6074 -179.5379 -179.988 -0.1333 179.6351 0.2666 -0.3473 -179.7158 -179.7078 0.2863 0.2746 -179.7314 -0.2859 179.8733 179.4665 -0.3743 -0.1931 179.6476 179.9527 -0.2067 0.2195 179.9561 179.5779 -0.6855 -0.0729 -179.873 179.9331 0.133 -0.014 179.8029 -179.7503 0.0666 -0.0592 -179.8762 179.7409 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372.2457999999997 AuxInfo=1/0/N:24,29,22,23,27,28,10,19,20,25,26,9,11,15,18,17,21,14,8,12,16,13,7,6,2,4,5,3,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,16.3,17.3,20.3,21.3,22.3,25.1,27.1,28.1/rA:53OO1O1OO1NNCCCCC3C3CCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s6s10;s2s7s8;s1s3s6;s7;s14;s4s5s14;s15;s1;s17;s17;s18;s19;s20;s22s23;s21;s21;s25;s26;s27s28;s8;s9;s9;s10;s10;s11;s11;s7;s14;s15;s15;s18;s18;s19;s20;s4;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1831990 0.1529201 0.0974337 -14.02526 -14.01452 -10.04286 -10.02295 -9.99148 -9.96516 -9.94128 -9.94102 -9.92414 -9.91872 -9.91736 -9.91042 -9.90771 -9.90708 -9.90633 -9.90525 -9.90446 -9.90395 -9.90219 -9.90202 -9.90151 -9.90058 -9.90051 -9.89879 -1.04866 -1.01450 -0.96665 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0.00649 0.06651 -0.03173 0.00057 0.00214 -0.00712 0.01129 -0.00266 -0.04179 0.00216 -0.03994 -0.00323 -0.00148 0.06843 -0.02121 -0.00915 0.05635 -0.01547 0.01125 0.02426 0.10011 0.03457 0.01007 0.00413 -0.01125 -0.00543 0.00376 0.00622 -0.03895 -0.09469 -0.11041 -0.00475 -0.00191 -0.01770 -0.00968 0.00315 0.08667 -0.00043 0.00316 0.00844 0.00899 -0.00089 -0.01109 -0.00520 0.00101 0.00165 0.00114 0.01052 -0.01752 -0.00741 0.03737 0.01829 -0.01224 -0.00089 -0.00150 0.02015 0.05256 0.43947 -0.22096 0.07182 -0.68808 -0.12087 -0.17235 0.02835 -0.18822 -0.06840 0.14790 -0.05770 0.01261 0.16287 -0.21261 0.04531 0.05707 0.01770 -0.04956 0.24759 -0.08051 0.12646 0.55086 0.13544 -0.38242 -0.06572 -0.17326 -0.33427 -0.04072 -0.03865 0.07620 0.21819 0.48636 0.28274 0.48707 -0.18396 -0.27386 -0.50668 0.04623 0.32065 0.31020 -0.13729 -0.48405 0.40135 -0.04625 0.01777 0.12360 -0.59065 0.03665 0.16235 0.69056 -0.03941 -0.23579 0.24924 -0.04166 -0.15146 0.03900 0.05158 0.31212 0.20440 0.05890 0.11342 0.55611 -0.01360 -0.19456 -0.00384 0.14461 -0.57299 -0.68898 0.08029 -0.60753 -1.46461 -0.71425 -0.87405 0.30586 1.23666 -0.50443 0.50657 0.15985 -1.20555 -0.15938 -0.02862 -0.00383 0.10199 0.03809 0.03443 -0.25813 -0.08278 -0.22776 -0.18038 -0.41554 -0.38502 0.08764 -0.07346 -0.00177 -0.02034 -0.01143 -0.09759 0.16047 0.06870 -0.09439 0.05083 0.12044 -0.37953 -0.39198 0.20563 -0.20838 -0.34265 -0.98642 -1.43984 -0.42770 -0.45090 -0.37112 1.10516 2.65777 -0.01002 0.04584 1.17539 1.26410 -0.61954 1.53864 0.00603 0.56947 0.35617 0.85623 0.18747 -0.19929 -0.16557 0.39200 -0.32666 0.10103 0.02592 0.21719 0.23889 0.08037 -0.17210 -0.05205 -0.05569 0.19962 0.14362 -0.31968 -0.39679 -0.07896 -0.46708 -0.07676 0.28930 -1.18335 -0.15371 0.31807 -0.07348 -0.55560 -0.10438 0.29730 -0.22659 -0.49823 0.29219 0.65966 0.15469 0.17611 0.29638 0.00231 -0.93666 -0.07984 0.48247 0.72680 -0.88015 -0.81805 -1.25705 -0.35408 -0.26864 0.26629 0.17685 0.62671 0.50073 -0.66370 0.14580 3.20806 0.98365 1.11036 -1.25246 0.90284 -0.62449 -0.48052 -0.51853 0.58471 -0.67340 -2.31934 -0.08289 1.08444 0.29279 -0.01950 0.16205 0.18131 0.29770 0.11540 -0.04961 -0.11040 0.01690 0.00852 0.00686 0.10482 -0.02953 -0.04314 -0.03335 -0.01071 -0.00601 -0.09005 -0.01425 -0.00052 -0.00058 0.03500 0.00754 -0.01408 -0.04254 -0.05899 -0.01215 -0.03749 -0.00593 0.00682 -0.00557 -0.00224 0.01250 -0.00422 0.00418 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 -0.3455 -3.4849 5.0061 6.1094 -141.1554 -191.9445 -163.5905 0.0518 -11.5909 3.3120 24.4081 -26.3810 1.9729 0.0518 -11.5909 3.3120 -72.5204 -53.5015 9.7611 23.8811 -22.0538 28.9468 31.0958 17.9984 34.5993 25.8326 -6746.5115 -6844.8690 -1296.6872 -73.7951 119.3913 101.7764 23.3561 -23.0407 -51.0834 -2278.8809 -1457.3482 -1284.7521 47.0854 -150.7335 -49.8376 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372.2457999999997 AuxInfo=1/0/N:24,29,22,23,27,28,10,19,20,25,26,9,11,15,18,17,21,14,8,12,16,13,7,6,2,4,5,3,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,16.3,17.3,20.3,21.3,22.3,25.1,27.1,28.1/rA:53OO1O1OO1NNCCCCC3C3CCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s6s10;s2s7s8;s1s3s6;s7;s14;s4s5s14;s15;s1;s17;s17;s18;s19;s20;s22s23;s21;s21;s25;s26;s27s28;s8;s9;s9;s10;s10;s11;s11;s7;s14;s15;s15;s18;s18;s19;s20;s4;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1872076 0.1258498 0.0987034 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= 319 319 319 319 320 MxSgAt= 53 MxSgA2= 53. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24753 NPrTT= 126934 LenC2= 20964 LenP2D= 63474. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 1.01D-03 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 327 327 327 327 327 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1336.07571525226 -1335.91364713408 0.162068118177 -1336.42940282462 -0.515755690541 -1336.53829106001 -0.108888235384 -1336.66538212107 -0.127091061058 -1336.67135742826 -0.005975307196 -1336.67331638937 -0.001958961109 -1336.67348616634 -0.000169776974 -1336.67350197899 -0.000015812647 -1336.67380147222 -0.000299493233 -1336.67381060914 -0.000009136918 -1336.67380731398 0.000003295163 -1336.67381162364 -0.000004309655 -1336.67381171344 -0.000000089803 -1336.67381171844 -0.000000004998 -1336.67381171856 -0.000000000124 -1336.67381171851 0.000000000045 -1336.67381171859 -0.000000000075 -1336.67381172 18 1.332084221703e+03 -8.806925744999e+03 3.295267722361e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365444 IEndB= 365444 NGot= 402653184 MDV= 402418963 LenX= 402418963 LenY= 402304278 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. -1.35942920e-01 -1.37105099e+00 1.96954452e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002830376 -0.030329884 0.013884968 0.000302030 -0.000834123 -0.049903643 -0.002682867 0.046204167 -0.015106627 -0.011465495 0.021789009 0.022949656 -0.004934233 -0.030237366 -0.027085595 0.019770915 0.001990160 0.010324613 0.006452417 0.003225557 -0.003291858 0.007442518 0.006655135 0.002515250 -0.007874865 0.001997895 0.015381962 -0.006663506 -0.003906243 -0.005914706 0.002301469 0.018531824 -0.004192192 0.002677452 -0.027442157 0.030143819 -0.033301509 -0.024907450 0.012339014 -0.006904303 0.008539185 0.003671710 0.005468157 -0.011692737 0.002078658 0.017168728 0.003117124 -0.000526349 -0.018409136 -0.005012014 -0.005452268 0.020930613 0.012013249 -0.009144841 0.004432018 -0.001755794 -0.008275627 -0.000126433 0.002870831 0.007845678 -0.014419246 0.009324126 0.000432239 0.007790342 -0.001564433 -0.006864990 0.001985119 0.003973084 0.010603859 0.011132519 0.001794025 0.004485671 0.002791777 0.002413460 0.009058928 -0.001249391 -0.003387428 -0.009906245 0.006279782 -0.000515105 0.009571090 0.002324416 -0.006259258 -0.008851107 0.009454383 -0.007044164 -0.000064747 0.005738203 -0.001209382 0.003556983 0.001422197 0.001294422 0.006296445 0.000836205 -0.006235741 -0.000876815 -0.004235865 0.002348894 0.002992048 -0.002277995 -0.002414406 -0.004313558 -0.002980632 0.003667629 -0.004326704 -0.005481540 0.009041099 0.004426314 0.000542175 0.000560782 0.003602758 0.002619992 0.000092088 -0.005406649 -0.002874114 -0.000374172 -0.006197955 -0.005704662 0.000593133 0.004857703 -0.002954012 0.003461446 -0.004538306 -0.000793032 0.006486652 0.002652836 -0.002808184 -0.002950843 -0.005758333 -0.006181292 -0.000974683 0.004320093 -0.008475383 -0.005333557 -0.005978609 0.005080607 -0.000550371 -0.004139784 0.001265889 0.002457777 0.006136384 0.005865626 0.002150727 0.001666408 -0.002718805 0.004810690 0.004228277 -0.004958612 0.001720007 -0.004185597 0.004107304 -0.000206923 0.005631712 0.001398790 -0.003688025 -0.005432620 0.005723850 -0.004297920 0.000080651 0.049903643 0.010671989 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1336.71268750026 -1336.71269993301 -0.000012432752 -1336.71269973778 0.000000195234 -1336.71269998564 -0.000000247861 -1336.71269999867 -0.000000013029 -1336.71270000117 -0.000000002500 -1336.71270000160 -0.000000000430 -1336.71270000155 0.000000000047 -1336.71270000 8 1.330235348977e+03 -8.731212463428e+03 3.258318294937e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365444 IEndB= 365444 NGot= 402653184 MDV= 402418963 LenX= 402418963 LenY= 402304278 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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-0.228903 -0.225764 -0.218308 -0.197865 -0.054081 -0.052724 -0.050272 -0.046638 -0.042879 -0.032955 -0.009279 0.034087 0.045064 0.072627 0.076974 0.080366 0.083459 0.088294 0.093151 0.096889 0.098954 0.100279 0.106782 0.108657 0.116638 0.121958 0.122921 0.126493 0.127518 0.131373 0.134785 0.137563 0.139484 0.140327 0.150284 0.151880 0.156751 0.158106 0.161066 0.169260 0.175634 0.177256 0.179314 0.185083 0.194376 0.196385 0.204957 0.208490 0.212006 0.217815 0.222423 0.225145 0.228680 0.231721 0.238762 0.244698 0.249566 0.251816 0.259683 0.267139 0.269643 0.272367 0.275488 0.280416 0.283603 0.288501 0.292417 0.293586 0.303376 0.307072 0.316029 0.318157 0.324168 0.328258 0.334446 0.334811 0.338679 0.344647 0.351376 0.353008 0.355275 0.357316 0.362877 0.366390 0.369089 0.372663 0.380082 0.385279 0.388719 0.392286 0.395668 0.399674 0.400543 0.404094 0.408089 0.414761 0.417722 0.419094 0.425760 0.427017 0.432075 0.437594 0.451172 0.456634 0.458848 0.461481 0.464867 0.474827 0.481380 0.489375 0.491500 0.494339 0.501769 0.507232 0.522675 0.529025 0.534923 0.537504 0.543042 0.548995 0.557604 0.582999 0.586479 0.598672 0.601137 0.606850 0.611660 0.618298 0.620671 0.624431 0.631892 0.653478 0.661663 0.672187 0.682578 0.700730 0.714380 0.716221 0.721313 0.725485 0.737684 0.751674 0.769699 0.783259 0.798803 0.803104 0.817227 0.834175 0.844226 0.857981 0.866935 0.871271 0.894336 0.896989 0.901680 0.907633 0.911032 0.918925 0.922394 0.928467 0.936947 0.944903 0.958747 0.970654 0.979593 0.989779 0.996972 1.003509 1.013028 1.024764 1.032081 1.038404 1.043629 1.059304 1.064527 1.073746 1.083756 1.095774 1.111158 1.123701 1.131045 1.142221 1.149721 1.174048 1.178667 1.196240 1.207532 1.230326 1.237894 1.258388 1.262662 1.295989 1.307042 1.320700 1.340342 1.355530 1.391314 1.417041 1.434498 1.465659 1.492559 1.527316 1.578240 1.649518 1.712817 1.738810 1.756303 1.778637 22.294845 22.313530 22.372922 22.433909 22.469104 22.516952 22.524040 22.532202 22.547555 22.549728 22.589368 22.602055 22.609845 22.624478 22.626187 22.662708 22.666030 22.670097 22.672189 22.679478 22.767466 22.771448 31.504744 31.540954 41.464012 41.528047 41.546832 41.567536 41.572071 29.116034 29.116505 29.116853 29.117373 29.117344 22.045559 22.043935 15.958691 15.956485 15.956705 15.957679 15.957522 15.957357 15.958847 15.955771 15.955821 15.955261 15.955744 15.954898 15.955447 15.956041 15.954709 15.955409 15.955716 15.956145 15.955872 15.954688 15.956927 15.957374 2.503513 2.389818 2.431137 2.853310 2.743824 1.979278 2.073975 1.499210 1.501291 1.608150 1.534360 1.612991 1.578717 1.602562 1.607701 1.620859 1.686700 1.600283 1.702015 1.703606 1.482112 1.439058 1.607213 1.476877 1.583216 1.482568 1.431067 1.526244 1.210491 1.169396 1.184745 1.387472 1.332632 1.387864 1.482905 1.402238 1.352350 1.671172 1.515078 1.860173 1.413217 1.628608 1.629892 1.323248 1.346062 1.242053 1.347173 1.311709 1.611436 1.711679 1.596290 1.615089 1.631964 2.101211 1.276044 1.383196 1.145222 1.461342 1.433186 1.386701 1.523975 1.565349 1.425108 1.512424 1.332938 2.394430 2.205868 2.128827 1.326861 1.725346 1.207988 2.082033 1.439444 1.760064 2.121959 2.238856 1.937611 1.634494 1.425498 1.715052 1.383386 2.148257 2.334200 1.539421 2.053458 1.426074 1.386974 1.438889 1.312695 1.613090 1.352869 1.318114 1.246483 1.404481 1.501433 1.408768 1.614368 1.420177 1.486822 1.214903 1.301870 1.286433 1.365580 1.375420 1.443949 1.415221 1.474789 1.413714 1.465330 1.405730 1.387290 1.554511 1.656344 1.767424 1.601355 1.666342 1.648226 1.541888 1.454630 1.615883 1.233037 1.143459 1.289646 1.437454 1.680275 1.529572 1.795041 1.413165 1.407428 1.471443 1.465496 1.577230 1.417181 1.299301 1.232671 1.390584 1.954726 1.591434 1.513725 1.519653 1.650187 1.427458 1.715904 1.641475 1.823829 1.615736 1.769876 1.854639 1.922981 1.886293 1.955438 1.893140 1.921350 1.781808 1.779034 1.514185 1.805458 1.523814 1.837921 1.672807 1.838314 1.853096 1.877729 1.890267 1.924259 1.972319 1.842025 2.044129 2.162893 2.218751 2.175292 2.091843 1.903105 2.128049 1.975466 2.297947 2.508606 2.135782 2.052813 2.277616 2.174932 2.008794 2.202870 2.276434 2.157998 2.242316 2.205515 2.472837 2.194094 2.337577 2.236958 2.068399 2.088479 2.030915 2.270104 2.220306 2.269410 2.311702 3.037579 2.185688 2.948193 2.429777 2.122327 2.047370 2.284743 2.137170 2.115153 2.300370 2.541140 2.544113 2.451890 2.594920 2.607352 2.543765 2.583075 2.625404 2.708010 2.521388 2.742632 2.641088 2.656303 2.752729 2.802628 2.784011 2.885335 2.899022 2.889439 2.770552 2.927181 2.925570 2.879432 2.922578 2.894609 2.992472 2.940526 2.883090 2.759523 2.946063 2.900036 2.901561 2.955624 2.877852 2.953030 2.994968 2.986204 2.907660 2.961286 2.860354 2.914236 2.626907 2.713701 2.807381 2.742246 2.736231 2.829346 2.589301 2.631622 2.762709 2.844692 2.826006 2.807608 2.878893 2.851945 2.864962 2.854943 3.016149 2.920927 2.928246 2.946948 3.138049 3.119835 3.150311 3.035610 3.359565 4.021305 4.713694 5.140800 5.165925 5.237825 5.266892 57.409020 57.405930 57.398129 57.407400 57.404348 57.408530 57.409956 57.411357 57.406628 57.406432 57.399169 57.407282 57.399865 57.396578 57.393848 57.385628 57.373452 57.391263 57.392607 57.389193 57.380969 57.380886 80.073111 80.072298 105.853476 105.845319 105.841127 105.842674 105.841692 1.330235348977D+03 PT67455.700S 2017-06-18T00:33:10.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13226 0.85940 0.94253 0.87548 0.99063 1.20749 1.27103 0.15036 0.39448 0.44532 1.13245 0.85921 0.97144 0.84501 1.02709 1.28870 1.08938 0.37073 0.41291 0.22116 1.13244 0.85926 0.96745 0.84497 1.28066 1.04751 1.08520 0.43814 0.23485 0.38664 1.13227 0.85946 0.95110 0.86305 1.00274 1.23842 1.23945 0.18900 0.45188 0.46574 1.13248 0.85919 0.97424 0.84330 1.30638 1.04900 1.04198 0.43896 0.28481 0.29252 1.15910 0.83112 0.81655 0.67303 0.95867 0.98272 1.17065 0.09695 0.11809 0.35761 1.15909 0.83111 0.81772 0.72741 1.20252 0.96128 0.97258 0.48636 0.09052 0.13760 1.17424 0.81396 0.73062 0.62636 0.94466 0.80230 0.90424 0.12382 0.03722 0.12509 1.17423 0.81416 0.72328 0.63726 0.84864 0.93045 0.91097 0.04924 0.23071 0.16490 1.17422 0.81422 0.72486 0.62441 0.90483 0.86898 0.91716 0.15463 0.10472 0.18559 1.17428 0.81425 0.73791 0.59481 0.76835 0.92094 0.96769 0.05955 0.09750 0.23086 1.17446 0.81400 0.79380 0.18086 0.73784 0.87784 0.90369 0.14484 0.03523 0.03975 1.17438 0.81434 0.79582 0.10957 0.83586 0.86454 0.81893 0.08330 0.07474 0.13988 1.17427 0.81406 0.73693 0.56435 0.88955 0.84282 0.90429 0.09193 0.01109 0.09619 1.17420 0.81409 0.71977 0.72017 0.88266 0.89130 0.92912 0.12004 0.17246 0.26266 1.17460 0.81383 0.81327 0.20256 0.88232 0.79373 0.78303 0.10190 0.12468 0.14334 1.17435 0.81393 0.75734 0.35202 0.90196 0.79407 0.90999 -0.17977 0.12313 -0.20478 1.17429 0.81412 0.74380 0.67028 0.76562 0.90605 0.96636 0.03729 0.11599 0.21668 1.17434 0.81400 0.75212 0.54166 0.92275 0.79405 0.92099 0.05304 0.24207 0.22340 1.17435 0.81400 0.75320 0.52500 0.93044 0.79460 0.91163 0.15701 0.22695 0.11740 1.17433 0.81391 0.75789 0.36814 0.86477 0.83994 0.90939 -0.03491 -0.00474 -0.17210 1.17438 0.81408 0.75757 0.50338 0.93401 0.77744 0.91333 0.09128 0.19767 0.05549 1.17437 0.81409 0.75563 0.51191 0.91988 0.78205 0.92473 -0.01854 0.23481 0.16106 1.17438 0.81411 0.75756 0.51251 0.93933 0.78233 0.90389 0.10726 0.19875 0.00218 1.17436 0.81401 0.75474 0.53283 0.86658 0.85149 0.91303 0.12154 0.20587 0.17542 1.17437 0.81400 0.75559 0.53666 0.87076 0.83914 0.92011 0.16550 0.13790 0.18330 1.17437 0.81410 0.75600 0.49996 0.87036 0.84112 0.91540 0.13253 0.10323 0.13259 1.17438 0.81410 0.75676 0.49975 0.86318 0.84794 0.91475 0.07129 0.17295 0.11577 1.17438 0.81411 0.75684 0.50857 0.87493 0.84898 0.90056 0.16989 0.18041 0.00002 0.51661 0.18123 0.51779 0.25135 0.51722 0.24398 0.51737 0.24768 0.51638 0.24049 0.51718 0.22554 0.51970 0.25305 0.50039 0.19838 0.50806 0.18059 0.51187 0.22517 0.51638 0.25904 0.51609 0.25565 0.51724 0.26326 0.52044 0.23509 0.52366 0.25905 0.47575 0.13740 0.52084 0.25251 0.52109 0.24956 0.52063 0.25415 0.52058 0.24040 0.51916 0.23457 0.52144 0.24950 0.52103 0.25029 0.52153 0.24807 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O 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 H H H H H H H H H H H H H H H H H H H H H H H H -0.268971 -0.218076 -0.277130 -0.393111 -0.222865 -0.164498 -0.386198 -0.282519 -0.483860 -0.473630 -0.366150 0.297691 0.288645 -0.125472 -0.686458 0.166753 0.557748 -0.410485 -0.438434 -0.404581 0.483381 -0.218624 -0.259986 -0.192305 -0.409867 -0.397327 -0.239663 -0.230873 -0.228694 0.302161 0.230863 0.238806 0.234949 0.243125 0.257286 0.227254 0.301221 0.311352 0.262953 0.224582 0.228258 0.219497 0.244474 0.217287 0.386847 0.226650 0.229354 0.225216 0.239018 0.246270 0.229061 0.228672 0.230402 0.00000 -14.04112 -14.02620 -10.04201 -10.03895 -9.99992 -9.96718 -9.95623 -9.95597 -9.93758 -9.93015 -9.92584 -9.91968 -9.91738 -9.91626 -9.91561 -9.91506 -9.91478 -9.91303 -9.91291 -9.91241 -9.91069 -9.90744 -9.90393 -9.90295 -1.01809 -1.00318 -0.95179 -0.93762 -0.92376 -0.87640 -0.85305 -0.78935 -0.78249 -0.73696 -0.73253 -0.70387 -0.69445 -0.68444 -0.67906 -0.67691 -0.63559 -0.61832 -0.59510 -0.57278 -0.55633 -0.55188 -0.54790 -0.53551 -0.53438 -0.53262 -0.50941 -0.49180 -0.47597 -0.47189 -0.46409 -0.46043 -0.43821 -0.42903 -0.42097 -0.41878 -0.41502 -0.41240 -0.40764 -0.40521 -0.39530 -0.39301 -0.38703 -0.38286 -0.38074 -0.37996 -0.37574 -0.37261 -0.36773 -0.35863 -0.35558 -0.35338 -0.34060 -0.33606 -0.33155 -0.32588 -0.32468 -0.31907 -0.31508 -0.31322 -0.31053 -0.30952 -0.30563 -0.29863 -0.29397 -0.27478 -0.25387 -0.24231 -0.23692 -0.23420 -0.23148 -0.22929 -0.22890 -0.22576 -0.21831 -0.19787 -0.05408 -0.05272 -0.05027 -0.04664 -0.04288 -0.03295 -0.00928 0.03409 0.04506 0.07263 0.07697 0.08037 0.08346 0.08829 0.09315 0.09689 0.09895 0.10028 0.10678 0.10866 0.11664 0.12196 0.12292 0.12649 0.12752 0.13137 0.13478 0.13756 0.13948 0.14033 0.15028 0.15188 0.15675 0.15811 0.16107 0.16926 0.17563 0.17726 0.17931 0.18508 0.19438 0.19639 0.20496 0.20849 0.21201 0.21781 0.22242 0.22515 0.22868 0.23172 0.23876 0.24470 0.24957 0.25182 0.25968 0.26714 0.26964 0.27237 0.27549 0.28042 0.28360 0.28850 0.29242 0.29359 0.30338 0.30707 0.31603 0.31816 0.32417 0.32826 0.33445 0.33481 0.33868 0.34465 0.35138 0.35301 0.35527 0.35732 0.36288 0.36639 0.36909 0.37266 0.38008 0.38528 0.38872 0.39229 0.39567 0.39967 0.40054 0.40409 0.40809 0.41476 0.41772 0.41909 0.42576 0.42702 0.43208 0.43759 0.45117 0.45663 0.45885 0.46148 0.46487 0.47483 0.48138 0.48938 0.49150 0.49434 0.50177 0.50723 0.52267 0.52903 0.53492 0.53750 0.54304 0.54899 0.55760 0.58300 0.58648 0.59867 0.60114 0.60685 0.61166 0.61830 0.62067 0.62443 0.63189 0.65348 0.66166 0.67219 0.68258 0.70073 0.71438 0.71622 0.72131 0.72549 0.73768 0.75167 0.76970 0.78326 0.79880 0.80310 0.81723 0.83418 0.84423 0.85798 0.86693 0.87127 0.89434 0.89699 0.90168 0.90763 0.91103 0.91892 0.92239 0.92847 0.93695 0.94490 0.95875 0.97065 0.97959 0.98978 0.99697 1.00351 1.01303 1.02476 1.03208 1.03840 1.04363 1.05930 1.06453 1.07375 1.08376 1.09577 1.11116 1.12370 1.13104 1.14222 1.14972 1.17405 1.17867 1.19624 1.20753 1.23033 1.23789 1.25839 1.26266 1.29599 1.30704 1.32070 1.34034 1.35553 1.39131 1.41704 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13238 0.85934 0.94171 0.91625 1.03018 1.16896 1.21519 0.26994 0.39256 0.42847 1.13251 0.85919 0.97151 0.86627 1.04551 1.28745 1.04502 0.23133 0.43716 0.38998 1.13250 0.85919 0.96938 0.86563 1.19928 1.12145 1.06475 0.37620 0.38316 0.32799 1.13237 0.85936 0.95475 0.88818 1.18668 1.24487 1.01297 0.42171 0.47412 0.23531 1.13254 0.85914 0.97806 0.85195 1.06232 1.03554 1.27687 0.28902 0.30204 0.43657 1.15919 0.83105 0.82134 0.68801 0.96839 1.07328 1.03967 0.08905 0.29818 0.21296 1.15914 0.83107 0.82134 0.75035 1.01026 0.95376 1.15632 0.17663 0.10822 0.44867 1.17435 0.81397 0.72869 0.66213 0.88504 0.87254 0.83976 0.09801 0.06423 0.10610 1.17427 0.81420 0.72368 0.65727 0.89763 0.88468 0.88534 0.15461 0.15735 0.12122 1.17428 0.81425 0.72356 0.64081 0.87791 0.93399 0.85476 0.11931 0.25462 0.09434 1.17435 0.81426 0.73717 0.61426 0.85139 0.85624 0.91584 0.08744 0.13374 0.16677 1.17455 0.81406 0.79198 0.24633 0.84812 0.89472 0.73721 0.03582 0.02437 0.16420 1.17448 0.81435 0.79652 0.14107 0.86241 0.80182 0.81534 0.05766 0.10643 0.10077 1.17430 0.81408 0.73244 0.58933 0.89468 0.79220 0.92870 0.03545 -0.00519 0.14539 1.17423 0.81410 0.71938 0.70180 0.85990 0.90361 0.92132 0.11079 0.19725 0.20059 1.17469 0.81377 0.80946 0.24884 0.83056 0.78092 0.80215 0.14400 0.14147 0.08409 1.17441 0.81399 0.75446 0.40412 0.90147 0.80897 0.86670 -0.15689 0.09289 -0.11881 1.17440 0.81400 0.74090 0.73407 0.65950 0.95398 0.97781 0.04462 0.20130 0.17557 1.17437 0.81402 0.75032 0.56667 0.93644 0.81106 0.86922 0.16592 0.19776 0.08627 1.17439 0.81406 0.75019 0.56355 0.90923 0.81189 0.89164 0.04846 0.23772 0.23090 1.17439 0.81401 0.75808 0.36965 0.80576 0.89667 0.88544 0.12194 -0.17378 -0.14826 1.17442 0.81411 0.75521 0.53574 0.90956 0.80486 0.88840 -0.03459 0.21421 0.17366 1.17442 0.81413 0.75495 0.52688 0.93224 0.80015 0.87038 0.13844 0.18094 0.03872 1.17442 0.81416 0.75506 0.53865 0.92498 0.80092 0.87727 0.08057 0.17671 0.10284 1.17441 0.81402 0.75502 0.56593 0.78667 0.89671 0.92278 0.18375 0.07077 0.20423 1.17441 0.81405 0.75426 0.54830 0.79639 0.91918 0.89011 0.20735 0.21431 0.08081 1.17442 0.81414 0.75594 0.52195 0.79233 0.92134 0.88982 0.18696 0.16687 0.00559 1.17442 0.81416 0.75571 0.52087 0.79488 0.89874 0.91052 0.19203 0.00593 0.15952 1.17443 0.81417 0.75688 0.53149 0.79527 0.90345 0.89960 0.22013 0.05568 0.08275 0.51161 0.19372 0.51433 0.26115 0.50842 0.22707 0.51377 0.25640 0.51198 0.22742 0.51426 0.23932 0.51310 0.24769 0.47454 0.14113 0.50963 0.21933 0.50724 0.23567 0.51059 0.25260 0.51486 0.25306 0.50687 0.24093 0.51718 0.24243 0.51607 0.24752 0.47265 0.14295 0.51519 0.25197 0.51572 0.25328 0.51529 0.24971 0.51137 0.21484 0.51605 0.25281 0.51576 0.25565 0.51600 0.25697 0.51579 0.25423 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O 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 H H H H H H H H H H H H H H H H H H H H H H H H -0.354981 -0.265941 -0.299525 -0.410333 -0.224038 -0.181108 -0.415756 -0.244826 -0.470266 -0.487830 -0.351459 0.268628 0.329152 -0.101391 -0.602974 0.170045 0.458694 -0.476156 -0.372048 -0.432021 0.496084 -0.235576 -0.231243 -0.245573 -0.374289 -0.399175 -0.229365 -0.226769 -0.233855 0.294676 0.224529 0.264506 0.229828 0.260600 0.246421 0.239216 0.384330 0.271042 0.257097 0.236807 0.232081 0.252196 0.240391 0.236417 0.384396 0.232839 0.231003 0.234997 0.273786 0.231140 0.228590 0.227030 0.229978 0.00000 1.34773693e+00 3.56253647e-01 8.78449274e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4256 0.9055 2.2328 4.1881 -180.4814 -165.0397 -157.4521 -16.8728 0.4602 -2.0358 -12.8237 2.6180 10.2057 -16.8728 0.4602 -2.0358 149.7135 141.3682 -53.5930 55.7907 97.4894 4.1391 9.8368 7.8962 23.8798 34.1161 -7700.2022 -6104.6369 -2423.6815 -1027.7623 -309.0623 -862.2256 -708.1420 -208.4167 -655.1292 -2192.2932 -1331.6691 -1430.6641 -205.0146 -45.7505 -106.2144 0 -1336.7127 8.772E-9 7.26E-6 -9.534087,1.9464179,7.5876691,-12.5445343,0.3421376,-1.5135917 C01 [X(C22H24N2O5)] 1.3477369 0.3562536 0.8784493 @ -0.000000388 -0.000014993 0.000006982 -0.000008606 -0.000001645 0.000001732 0.000000384 -0.000000027 -0.000017243 0.000002235 -0.000002125 0.000009593 0.000007265 0.000006011 0.000002434 0.000004016 -0.000012955 0.000001871 0.000015789 0.000037941 -0.000001554 -0.000007012 -0.000007473 0.000010359 -0.000001153 -0.000004427 -0.000003261 0.000002805 -0.000003807 0.000006984 0.000000065 -0.000004140 0.000004314 0.000019075 0.000012022 -0.000017663 0.000001144 0.000008426 0.000014050 -0.000009480 -0.000002222 -0.000004960 -0.000001247 -0.000016606 0.000001789 -0.000002022 0.000002956 0.000000132 0.000017569 -0.000003061 -0.000000596 -0.000022835 0.000017167 -0.000010024 -0.000004848 -0.000004580 -0.000001010 -0.000008206 0.000008604 0.000007328 0.000003230 -0.000013647 0.000008055 0.000001611 -0.000004505 0.000007561 -0.000004460 0.000001063 0.000001704 -0.000008242 -0.000001145 -0.000000604 0.000005770 0.000008717 -0.000003421 -0.000004172 0.000006615 -0.000002987 0.000001082 -0.000003236 -0.000001740 0.000007651 0.000010524 -0.000002456 -0.000000962 -0.000005751 -0.000002669 -0.000004870 0.000000942 0.000002066 0.000005504 0.000002590 -0.000003875 0.000004446 0.000001866 0.000003368 0.000000983 0.000000855 -0.000003097 -0.000000498 0.000004382 -0.000003940 -0.000000104 0.000000458 -0.000005525 0.000002598 -0.000000223 -0.000006103 -0.000014421 -0.000019988 0.000005499 0.000000348 0.000004120 0.000004092 -0.000001246 0.000009016 0.000007004 0.000003465 0.000002816 0.000003682 0.000001993 -0.000008205 -0.000002743 0.000001370 -0.000002189 -0.000001617 -0.000005905 -0.000003658 0.000003894 -0.000000323 -0.000006156 -0.000000368 -0.000000321 0.000002624 0.000003340 -0.000003308 -0.000004501 -0.000000406 0.000000080 -0.000001121 0.000001231 -0.000000189 -0.000002680 0.000000983 0.000001734 -0.000001521 -0.000002821 0.000001396 0.000002878 -0.000001813 0.000001059 -0.000000405 -0.000006778 -0.000000838 0.000002306 -0.000006104 0.000000988 0.000002092 -0.000004674 372.2457999999997 AuxInfo=1/0/N:24,29,22,23,27,28,10,19,20,25,26,9,11,15,18,17,21,14,8,12,16,13,7,6,2,4,5,3,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,16.3,17.3,20.3,21.3,22.3,25.1,27.1,28.1/rA:53OO1O1OO1NNCCCCC3C3CCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s6s10;s2s7s8;s1s3s6;s7;s14;s4s5s14;s15;s1;s17;s17;s18;s19;s20;s22s23;s21;s21;s25;s26;s27s28;s8;s9;s9;s10;s10;s11;s11;s7;s14;s15;s15;s18;s18;s19;s20;s4;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000086551 EM64L-G09RevD.01 18-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C22H24N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 372.2457999999997 0 1 AuxInfo=1/0/N:24,29,22,23,27,28,10,19,20,25,26,9,11,15,18,17,21,14,8,12,16,13,7,6,2,4,5,3,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,16.3,17.3,20.3,21.3,22.3,25.1,27.1,28.1/rA:53OO1O1OO1NNCCCCC3C3CCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s6s10;s2s7s8;s1s3s6;s7;s14;s4s5s14;s15;s1;s17;s17;s18;s19;s20;s22s23;s21;s21;s25;s26;s27s28;s8;s9;s9;s10;s10;s11;s11;s7;s14;s15;s15;s18;s18;s19;s20;s4;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24970.inp" -scrdir="/scratch/" chk=000086551-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 000086551 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 16 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000175 0.000048 0.066216 0.023715 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.793708e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2805.9461517764 338 792 338 105 105 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F C22H24N2O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372.2457999999997 AuxInfo=1/0/N:24,29,22,23,27,28,10,19,20,25,26,9,11,15,18,17,21,14,8,12,16,13,7,6,2,4,5,3,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,16.3,17.3,20.3,21.3,22.3,25.1,27.1,28.1/rA:53OO1O1OO1NNCCCCC3C3CCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s6s10;s2s7s8;s1s3s6;s7;s14;s4s5s14;s15;s1;s17;s17;s18;s19;s20;s22s23;s21;s21;s25;s26;s27s28;s8;s9;s9;s10;s10;s11;s11;s7;s14;s15;s15;s18;s18;s19;s20;s4;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1872076 0.1258498 0.0987034 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= 24753 NPrTT= 126934 LenC2= 20964 LenP2D= 63474. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 1.01D-03 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 327 327 327 327 327 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1336.14920174235 -1335.84876954260 0.300432199754 -1336.46418880063 -0.615419258030 -1336.54694525188 -0.082756451249 -1336.69311017077 -0.146164918887 -1336.71133754059 -0.018227369819 -1336.71216431519 -0.000826774607 -1336.71247094889 -0.000306633699 -1336.71250193980 -0.000030990910 -1336.71266051530 -0.000158575494 -1336.71267320910 -0.000012693807 -1336.71266665334 0.000006555761 -1336.71267442655 -0.000007773209 -1336.71267473124 -0.000000304689 -1336.71267474022 -0.000000008975 -1336.71267474045 -0.000000000236 -1336.71267474047 -0.000000000019 -1336.71267474050 -0.000000000029 -1336.71267474 18 1.330235417440e+03 -8.731212575766e+03 3.258318331809e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 366004 IEndB= 366004 NGot= 402653184 MDV= 402418403 LenX= 402418403 LenY= 402303718 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652312 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= 730000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.45D-14 1.00D-09 XBig12= 4.21D+02 6.39D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.45D-14 1.00D-09 XBig12= 1.97D+02 2.77D+00. 159 vectors produced by pass 2 Test12= 2.45D-14 1.00D-09 XBig12= 5.55D-01 6.54D-02. 159 vectors produced by pass 3 Test12= 2.45D-14 1.00D-09 XBig12= 2.79D-04 9.75D-04. 117 vectors produced by pass 4 Test12= 2.45D-14 1.00D-09 XBig12= 4.64D-08 1.50D-05. 10 vectors produced by pass 5 Test12= 2.45D-14 1.00D-09 XBig12= 6.36D-12 1.91D-07. 3 vectors produced by pass 6 Test12= 2.45D-14 1.00D-09 XBig12= 3.32D-15 3.65D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 766 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.217 -18.685 238.981 7.695 13.041 239.573 493.216 -39.465 393.082 20.000 41.674 486.064 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14276.700S 2017-06-18T01:32:57.000+02:00 -18.81129 -18.80500 -18.76625 -18.74572 -18.73871 -14.04111 -14.02620 -10.04202 -10.03895 -9.99992 -9.96718 -9.95623 -9.95597 -9.93758 -9.93014 -9.92584 -9.91968 -9.91737 -9.91624 -9.91561 -9.91505 -9.91478 -9.91303 -9.91291 -9.91241 -9.91069 -9.90745 -9.90393 -9.90295 -1.01809 -1.00318 -0.95178 -0.93763 -0.92377 -0.87639 -0.85305 -0.78935 -0.78249 -0.73696 -0.73253 -0.70387 -0.69445 -0.68444 -0.67906 -0.67691 -0.63559 -0.61831 -0.59510 -0.57278 -0.55632 -0.55188 -0.54790 -0.53551 -0.53438 -0.53262 -0.50941 -0.49180 -0.47597 -0.47189 -0.46409 -0.46043 -0.43821 -0.42903 -0.42097 -0.41879 -0.41502 -0.41240 -0.40764 -0.40522 -0.39530 -0.39301 -0.38703 -0.38286 -0.38074 -0.37996 -0.37574 -0.37261 -0.36773 -0.35863 -0.35558 -0.35338 -0.34060 -0.33607 -0.33155 -0.32587 -0.32467 -0.31907 -0.31508 -0.31322 -0.31053 -0.30952 -0.30563 -0.29863 -0.29397 -0.27478 -0.25388 -0.24231 -0.23692 -0.23420 -0.23149 -0.22929 -0.22890 -0.22577 -0.21831 -0.19786 -0.05408 -0.05273 -0.05027 -0.04664 -0.04288 -0.03295 -0.00928 0.03408 0.04506 0.07262 0.07697 0.08037 0.08345 0.08829 0.09315 0.09689 0.09894 0.10027 0.10678 0.10866 0.11663 0.12196 0.12291 0.12650 0.12752 0.13138 0.13479 0.13757 0.13948 0.14032 0.15028 0.15189 0.15675 0.15809 0.16107 0.16927 0.17562 0.17725 0.17932 0.18507 0.19438 0.19639 0.20496 0.20849 0.21200 0.21781 0.22241 0.22514 0.22865 0.23171 0.23876 0.24470 0.24957 0.25182 0.25969 0.26713 0.26963 0.27237 0.27548 0.28040 0.28361 0.28850 0.29242 0.29360 0.30338 0.30707 0.31601 0.31813 0.32415 0.32828 0.33446 0.33480 0.33868 0.34466 0.35138 0.35301 0.35527 0.35732 0.36288 0.36636 0.36911 0.37267 0.38009 0.38528 0.38872 0.39227 0.39566 0.39966 0.40055 0.40409 0.40807 0.41476 0.41771 0.41909 0.42576 0.42701 0.43206 0.43760 0.45116 0.45663 0.45886 0.46146 0.46487 0.47482 0.48136 0.48936 0.49147 0.49432 0.50176 0.50720 0.52265 0.52900 0.53493 0.53751 0.54305 0.54897 0.55760 0.58301 0.58648 0.59867 0.60114 0.60685 0.61166 0.61830 0.62066 0.62442 0.63188 0.65347 0.66167 0.67218 0.68255 0.70072 0.71439 0.71620 0.72132 0.72548 0.73769 0.75167 0.76973 0.78324 0.79880 0.80313 0.81720 0.83419 0.84422 0.85796 0.86693 0.87128 0.89435 0.89700 0.90168 0.90765 0.91103 0.91893 0.92240 0.92847 0.93695 0.94492 0.95875 0.97067 0.97962 0.98981 0.99697 1.00353 1.01305 1.02476 1.03209 1.03842 1.04361 1.05929 1.06453 1.07375 1.08376 1.09578 1.11115 1.12372 1.13106 1.14223 1.14973 1.17405 1.17866 1.19624 1.20747 1.23033 1.23788 1.25839 1.26267 1.29599 1.30704 1.32068 1.34033 1.35552 1.39131 1.41702 1.43450 1.46567 1.49256 1.52731 1.57822 1.64950 1.71281 1.73881 1.75630 1.77860 22.29484 22.31353 22.37292 22.43391 22.46910 22.51695 22.52404 22.53221 22.54756 22.54972 22.58937 22.60206 22.60984 22.62448 22.62618 22.66270 22.66603 22.67009 22.67219 22.67948 22.76747 22.77144 31.50475 31.54095 41.46400 41.52803 41.54683 41.56754 41.57207 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O 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 H H H H H H H H H H H H H H H H H H H H H H H H -0.354912 -0.265933 -0.299480 -0.410351 -0.224064 -0.180979 -0.415453 -0.244940 -0.470249 -0.487885 -0.351525 0.268370 0.329036 -0.101493 -0.603173 0.170109 0.458991 -0.476072 -0.372220 -0.431993 0.495935 -0.235573 -0.231282 -0.245546 -0.374260 -0.399104 -0.229395 -0.226706 -0.233823 0.294728 0.224537 0.264494 0.229837 0.260627 0.246431 0.239215 0.384336 0.271073 0.257125 0.236832 0.232052 0.252186 0.240404 0.236381 0.384401 0.232816 0.231036 0.234992 0.273792 0.231107 0.228597 0.227013 0.229963 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 29 O O 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 -0.354912 -0.265933 -0.299480 -0.025950 -0.224064 -0.180979 -0.031117 0.049788 0.018782 0.002578 0.134121 0.268370 0.329036 0.169580 -0.109217 0.170109 0.458991 0.008165 -0.131816 -0.195612 0.495935 -0.002758 -0.000246 -0.010554 -0.100468 -0.167997 -0.000797 0.000307 -0.003861 0.00000 -1.41852066e+00 3.59751603e-01 7.57619613e-01 2.81216681e+02 -1.86847290e+01 2.38981146e+02 7.69462486e+00 1.30410839e+01 2.39572652e+02 -8.1405 -4.5058 -0.0002 0.0005 0.0008 4.6342 5.2693 16.1023 24.2110 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.0011 15.7863 24.1340 35.6146 36.6570 40.5219 50.7660 63.7463 65.8086 83.5024 97.1442 100.9493 115.5044 127.8281 137.7053 167.2264 174.1055 190.1512 211.5363 239.4391 247.1656 273.9024 297.9028 304.6016 330.9207 352.9599 358.0750 390.9245 401.3559 405.2651 421.9973 464.2783 482.6681 510.1665 527.1657 560.8085 563.6896 584.0465 601.2352 613.7633 617.3119 618.8222 653.1744 674.7287 680.9043 686.8331 700.9226 705.8944 716.2471 734.1731 740.9556 759.4573 795.4608 815.9776 835.0370 840.3526 854.9729 856.5173 860.9570 863.8023 875.3960 889.4328 916.5788 924.6381 935.3088 937.5577 963.1370 977.6219 978.6798 985.0838 990.0975 990.5487 999.0341 1002.7278 1013.8758 1027.0374 1027.3417 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