Gaussian 09 GINC-KIMIK2073 CBGUSER 000100091 EM64L-G09RevD.01 26-Jul-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:22,29,20,21,27,28,10,18,19,25,26,9,11,15,23,16,24,13,8,12,14,17,7,6,1,2,3,5,4/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:53O1OO1OO1NNCCCCC3CC3CC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s6s10;s1s6;s7s12;s2s3s8;s13;s15;s4s5s7;s16;s16;s18;s19;s20s21;s4;s23;s24;s24;s25;s26;s27s28;s8;s9;s9;s10;s10;s11;s11;s13;s15;s15;s7;s2;s18;s19;s20;s21;s22;s23;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18316.inp" -scrdir="/scratch/" chk=000100091.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 000100091 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 2 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 15 15 15 16 16 18 18 19 19 20 20 21 21 22 23 23 23 24 24 25 25 26 26 27 27 28 28 29 12 14 41 14 17 23 17 8 11 12 13 17 40 9 14 30 10 31 32 11 33 34 35 36 13 15 37 16 38 39 18 19 20 42 21 43 22 44 22 45 46 24 47 48 25 26 27 49 28 50 29 51 29 52 53 1.2322 1.3555 0.981 1.222 1.3665 1.4321 1.2266 1.4571 1.4606 1.3861 1.4345 1.3848 1.0162 1.5242 1.4992 1.0953 1.5267 1.0968 1.0943 1.5213 1.0964 1.0936 1.0927 1.0955 1.5078 1.523 1.0926 1.509 1.0974 1.099 1.3949 1.395 1.3949 1.0867 1.3949 1.0867 1.395 1.0861 1.3947 1.0861 1.0861 1.5004 1.0972 1.097 1.3949 1.395 1.3948 1.0868 1.3949 1.0868 1.3947 1.086 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 17 8 8 11 13 13 17 6 6 6 9 9 14 8 8 8 10 10 31 9 9 9 11 11 33 6 6 6 10 10 35 1 1 6 7 7 7 12 12 15 2 2 3 13 13 13 16 16 38 15 15 18 4 4 5 16 16 20 16 16 21 18 18 22 19 19 22 20 20 21 4 4 4 24 24 47 23 23 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28 2 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 41 23 11 12 12 17 40 40 9 14 30 14 30 30 10 31 32 31 32 32 11 33 34 33 34 34 10 35 36 35 36 36 6 13 13 12 15 37 15 37 37 3 8 8 16 38 39 38 39 39 18 19 19 5 7 7 20 42 42 21 43 43 22 44 44 22 45 45 21 46 46 24 47 48 47 48 48 25 26 26 27 49 49 28 50 50 29 51 51 29 52 52 28 53 53 111.9188 115.8444 111.1359 122.4969 125.948 124.0737 118.4178 117.4874 104.7244 107.1378 109.6027 111.7971 113.292 109.97 103.4416 109.7565 113.7351 109.2565 112.22 108.3138 103.2808 109.9151 112.8933 110.1 112.6042 108.0001 104.8707 111.3251 108.0951 112.5582 110.485 109.3584 124.1385 120.3428 115.5167 103.5441 113.3103 107.8567 110.2046 111.5368 110.2307 124.2732 110.6751 125.0515 112.1334 110.7563 110.5147 109.3106 108.9839 104.8745 120.0096 119.9903 120.0001 124.5858 110.0319 125.3824 119.9978 120.7792 119.2229 119.9965 120.6472 119.3561 119.9961 120.0063 119.9976 120.0046 119.998 119.9974 120.0049 119.9912 120.0039 109.0484 109.7052 109.7129 110.1786 110.186 107.9974 120.0029 120.0097 119.9874 120.0102 120.6753 119.3143 119.9984 120.6817 119.3197 120.0018 120.0102 119.988 120.0039 120.0082 119.9879 119.9983 120.0027 119.999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 41 41 23 23 17 17 17 11 11 11 12 12 12 8 8 8 12 12 12 8 8 11 11 17 17 17 40 40 40 13 13 40 40 6 6 6 14 14 14 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 1 1 1 6 6 6 7 7 7 12 12 12 37 37 37 13 13 38 38 39 39 15 15 19 19 15 15 18 18 16 16 42 42 16 16 43 43 18 18 44 44 19 19 45 45 4 4 47 47 48 48 23 23 26 26 23 23 25 25 24 24 49 49 24 24 50 50 25 25 51 51 26 26 52 52 2 2 4 4 4 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 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 14 14 17 17 23 23 23 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 17 17 17 17 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 3 8 5 7 24 47 48 9 14 30 9 14 30 10 35 36 10 35 36 1 13 1 13 12 15 37 12 15 37 4 5 4 5 10 31 32 10 31 32 10 31 32 2 3 2 3 2 3 11 33 34 11 33 34 11 33 34 6 35 36 6 35 36 6 35 36 7 15 37 7 15 37 16 38 39 16 38 39 16 38 39 18 19 18 19 18 19 20 42 20 42 21 43 21 43 22 44 22 44 22 45 22 45 21 46 21 46 20 46 20 46 25 26 25 26 25 26 27 49 27 49 28 50 28 50 29 51 29 51 29 52 29 52 28 53 28 53 27 53 27 53 0.0238 179.9026 -0.0089 179.9966 -179.995 -59.2453 59.2413 -11.2458 107.623 -133.0886 161.7287 -79.4025 39.8858 -11.2042 -133.1927 106.6805 176.1168 54.1284 -65.9984 8.1042 -172.417 -179.9971 -0.5182 -114.5404 126.078 3.7744 63.7437 -55.6379 -177.9415 179.9873 -0.0071 1.6885 -178.3059 28.9305 -87.5654 150.9245 -86.7424 156.7616 35.2516 148.3239 31.828 -89.682 150.2181 -29.9043 -95.591 84.2866 31.1665 -148.9559 -35.5064 81.9502 -157.4015 81.3422 -161.2013 -40.553 -158.5089 -41.0523 79.596 28.8776 150.0581 -87.37 -88.4491 32.7313 155.3033 150.9667 -87.8528 34.7191 -35.2121 86.2794 -150.9435 145.2877 -93.2208 29.5563 -63.6453 173.948 58.1679 -179.132 58.4613 -57.3188 57.3281 -65.0785 179.1414 90.0033 -89.9779 -146.7725 33.2463 -32.6811 147.3377 -179.9846 0.1031 -0.0034 -179.9156 179.9913 0.1353 0.0101 -179.846 -0.0047 179.9963 179.9089 -0.0901 -0.0087 -179.9575 179.8492 -0.0996 0.006 179.9811 -179.995 -0.0199 0.0007 -179.9744 179.9495 -0.0256 -89.9698 90.0022 149.5707 -30.4572 30.5036 -149.5243 179.9881 0.1176 0.016 -179.8545 -179.9882 -0.1158 -0.0161 179.8562 -0.0058 -179.9694 179.8665 -0.0972 0.006 179.9669 -179.8681 0.0928 -0.0044 -179.9844 179.9593 -0.0208 0.0042 179.9843 -179.9567 0.0234 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 19480 LenP2D= 58175. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 9.92D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 301 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00149 0.00272 0.00323 0.00524 0.00582 0.00660 0.00821 0.00841 0.00974 0.01257 0.01564 0.01599 0.01905 0.02060 0.02136 0.02148 0.02154 0.02155 0.02156 0.02157 0.02157 0.02158 0.02158 0.02159 0.02161 0.02163 0.02171 0.02181 0.02200 0.02221 0.02281 0.02354 0.02741 0.03126 0.03700 0.04237 0.04423 0.04703 0.04962 0.05202 0.05250 0.05497 0.05603 0.05643 0.05960 0.06232 0.06378 0.06573 0.06700 0.06840 0.06938 0.07005 0.07046 0.08321 0.08361 0.09244 0.09416 0.10728 0.11191 0.12887 0.13738 0.13870 0.15688 0.15819 0.15898 0.15974 0.15985 0.15998 0.15999 0.16000 0.16003 0.16004 0.16029 0.16034 0.17393 0.18231 0.19349 0.21206 0.21768 0.21932 0.21999 0.22012 0.22111 0.22393 0.22789 0.22955 0.23340 0.24017 0.24397 0.24913 0.25071 0.25150 0.25414 0.25783 0.26240 0.26920 0.27894 0.28139 0.28625 0.29459 0.30346 0.31576 0.31900 0.32601 0.32992 0.33841 0.33910 0.34023 0.34046 0.34099 0.34116 0.34199 0.34270 0.34350 0.34452 0.34607 0.34718 0.35072 0.35194 0.35209 0.35219 0.35250 0.35265 0.35267 0.35272 0.35275 0.35293 0.35389 0.36406 0.37566 0.41329 0.42249 0.42363 0.42465 0.42466 0.44922 0.45661 0.46339 0.46468 0.46471 0.46498 0.46501 0.46635 0.47711 0.48683 0.49674 0.50713 0.51414 0.53255 0.87505 0.93600 0.94672 RFO step: Lambda=-1.02218729D-08. 1 2 0.00119123 0.00000091 0.00000032 0.00000003 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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2.08746 2.08190 2.92561 2.08611 2.08282 2.08614 2.09265 2.90975 2.97380 2.08487 2.86958 2.09219 2.08981 2.68009 2.68061 2.67013 2.07214 2.66842 2.07504 2.67141 2.07119 2.67258 2.07109 2.07089 2.86138 2.08879 2.09192 2.67849 2.67702 2.66814 2.06967 2.67128 2.07373 2.67426 2.07108 2.67092 2.07087 2.07076 1.91306 2.01693 1.96789 2.09078 2.22406 2.12832 2.05333 2.09282 1.80163 1.92778 1.93832 1.94408 1.97332 1.87906 1.80155 1.89810 1.96065 1.93359 1.98028 1.88801 1.81139 1.92212 1.96712 1.91653 1.95421 1.89166 1.80528 1.94209 1.92466 1.95226 1.94748 1.89181 2.12648 2.10141 2.05436 1.88745 1.95954 1.86810 1.88280 1.96029 1.90684 2.14596 1.92206 2.21423 1.97022 1.88705 1.87075 1.93101 1.93737 1.86300 2.10766 2.10717 2.06820 2.17471 1.90260 2.20583 2.10844 2.08422 2.09053 2.11055 2.08632 2.08631 2.09711 2.09153 2.09455 2.09538 2.09346 2.09435 2.08669 2.09869 2.09780 1.90654 1.88535 1.88087 1.94134 1.96003 1.88729 2.11367 2.09088 2.07798 2.10129 2.08144 2.10027 2.10499 2.08957 2.08863 2.09963 2.09041 2.09315 2.09561 2.09153 2.09601 2.08679 2.09836 2.09801 0.03563 3.13366 -0.03827 3.11232 2.56052 -1.60869 0.42656 -0.24395 1.83603 -2.36359 2.92777 -1.27543 0.80813 -0.15793 -2.25666 1.92658 2.95073 0.85201 -1.24794 -0.04514 3.05017 3.13145 -0.05643 -2.31443 1.89354 -0.19875 0.68541 -1.38980 2.80109 3.13736 0.00496 0.14065 -2.99175 0.54365 -1.51051 2.68332 -1.52502 2.70400 0.61465 2.63946 0.58531 -1.50405 2.79221 -0.39508 -1.49958 1.59632 0.67314 -2.51415 -0.64776 1.40279 -2.76566 1.38134 -2.85130 -0.73657 -2.77427 -0.72372 1.39101 0.49604 2.58782 -1.57271 -1.55839 0.53339 2.65604 2.62257 -1.56884 0.55381 -0.61268 1.51058 -2.67020 2.57450 -1.58542 0.51699 -1.09465 3.04649 1.04394 3.11059 0.96855 -1.03400 0.97495 -1.16709 3.11354 1.58149 -1.54078 -2.58439 0.57654 -0.51939 2.64153 -3.11803 0.02477 0.00466 -3.13573 3.11831 -0.02585 -0.00438 3.13464 -0.00163 -3.14042 3.13876 -0.00003 0.00106 3.14098 -3.13796 0.00196 -0.00178 -3.14027 3.13700 -0.00149 0.00206 3.14056 -3.13786 0.00063 -0.73031 2.45066 -2.80989 0.37108 1.35537 -1.74685 -3.09702 0.06545 0.00548 -3.11523 3.08956 -0.05408 -0.01346 3.12609 0.00544 -3.13522 3.12592 -0.01474 0.01054 -3.14058 -3.12901 0.00305 -0.00844 3.14031 3.13222 -0.00222 0.00050 3.13494 -3.13154 0.00290 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000004 0.006083 0.001191 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.000838e-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 2 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 15 15 15 16 16 18 18 19 19 20 20 21 21 22 23 23 23 24 24 25 25 26 26 27 27 28 28 29 12 14 41 14 17 23 17 8 11 12 13 17 40 9 14 30 10 31 32 11 33 34 35 36 13 15 37 16 38 39 18 19 20 42 21 43 22 44 22 45 46 24 47 48 25 26 27 49 28 50 29 51 29 52 53 1.2753 1.3973 0.9955 1.2481 1.4121 1.4851 1.2597 1.4762 1.49 1.3758 1.4613 1.3738 1.0237 1.5567 1.5351 1.1018 1.5505 1.1046 1.1017 1.5482 1.1039 1.1022 1.1039 1.1074 1.5398 1.5736 1.1033 1.5185 1.1071 1.1059 1.4182 1.4185 1.413 1.0965 1.4121 1.0981 1.4137 1.096 1.4143 1.096 1.0959 1.5142 1.1053 1.107 1.4174 1.4166 1.4119 1.0952 1.4136 1.0974 1.4152 1.096 1.4134 1.0959 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 17 8 8 11 13 13 17 6 6 6 9 9 14 8 8 8 10 10 31 9 9 9 11 11 33 6 6 6 10 10 35 1 1 6 7 7 7 12 12 15 2 2 3 13 13 13 16 16 38 15 15 18 4 4 5 16 16 20 16 16 21 18 18 22 19 19 22 20 20 21 4 4 4 24 24 47 23 23 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28 2 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 41 23 11 12 12 17 40 40 9 14 30 14 30 30 10 31 32 31 32 32 11 33 34 33 34 34 10 35 36 35 36 36 6 13 13 12 15 37 15 37 37 3 8 8 16 38 39 38 39 39 18 19 19 5 7 7 20 42 42 21 43 43 22 44 44 22 45 45 21 46 46 24 47 48 47 48 48 25 26 26 27 49 49 28 50 50 29 51 51 29 52 52 28 53 53 109.6112 115.5568 112.7514 119.7952 127.4271 121.9429 117.6436 119.9086 103.2258 110.4528 111.0563 111.3891 113.0648 107.6607 103.2214 108.7532 112.3374 110.7871 113.4605 108.1752 103.7888 110.1302 112.7049 109.8119 111.9661 108.3815 103.438 111.2721 110.2746 111.8523 111.5844 108.3935 121.8395 120.4035 117.7035 108.1441 112.2748 107.034 107.8782 112.3151 109.2515 122.9551 110.1253 126.8662 112.8851 108.1185 107.1889 110.638 111.0014 106.7427 120.7602 120.7314 118.4993 124.6003 109.0112 126.3863 120.8043 119.417 119.7787 120.9257 119.5376 119.5366 120.1556 119.8355 120.0087 120.0561 119.9464 119.9974 119.5584 120.2462 120.1952 109.2294 108.0276 107.7665 111.2317 112.3067 108.1297 121.1019 119.8028 119.0575 120.3955 119.2587 120.3348 120.6082 119.7247 119.667 120.3008 119.7711 119.9281 120.07 119.8337 120.0941 119.563 120.2276 120.2081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 41 41 23 23 17 17 17 11 11 11 12 12 12 8 8 8 12 12 12 8 8 11 11 17 17 17 40 40 40 13 13 40 40 6 6 6 14 14 14 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 1 1 1 6 6 6 7 7 7 12 12 12 37 37 37 13 13 38 38 39 39 15 15 19 19 15 15 18 18 16 16 42 42 16 16 43 43 18 18 44 44 19 19 45 45 4 4 47 47 48 48 23 23 26 26 23 23 25 25 24 24 49 49 24 24 50 50 25 25 51 51 26 26 52 2 2 4 4 4 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 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 14 14 17 17 23 23 23 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 17 17 17 17 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 3 8 5 7 24 47 48 9 14 30 9 14 30 10 35 36 10 35 36 1 13 1 13 12 15 37 12 15 37 4 5 4 5 10 31 32 10 31 32 10 31 32 2 3 2 3 2 3 11 33 34 11 33 34 11 33 34 6 35 36 6 35 36 6 35 36 7 15 37 7 15 37 16 38 39 16 38 39 16 38 39 18 19 18 19 18 19 20 42 20 42 21 43 21 43 22 44 22 44 22 45 22 45 21 46 21 46 20 46 20 46 25 26 25 26 25 26 27 49 27 49 28 50 28 50 29 51 29 51 29 52 29 52 28 53 28 53 27 53 27 2.0392 179.5482 -2.2059 178.3084 146.8182 -92.0598 24.5494 -14.0074 105.1686 -135.4553 167.7205 -73.1035 46.2725 -9.012 -129.2568 110.4254 169.0998 48.8549 -71.4628 -2.5938 174.7543 179.4128 -3.2391 -132.5807 108.5154 -11.3623 39.2545 -79.6494 160.473 179.7262 0.252 8.0715 -171.4027 31.1587 -86.5363 153.7518 -87.3676 154.9374 35.2256 151.2392 33.5442 -86.1677 160.0157 -22.597 -85.885 91.5023 38.6053 -144.0074 -37.1018 80.392 -158.4473 79.1569 -163.3493 -42.1886 -158.9421 -41.4483 79.7124 28.3927 148.2411 -90.1405 -89.3224 30.5261 152.1445 150.2317 -89.9198 31.6986 -35.0896 86.5671 -152.9763 147.5224 -90.8208 29.6358 -62.7173 174.5545 59.815 178.2227 55.4945 -59.245 55.8616 -66.8666 178.3939 90.6129 -88.2788 -148.0761 33.0321 -29.7611 151.3472 -178.6505 1.4173 0.2656 -179.6666 178.6666 -1.4804 -0.2498 179.6033 -0.0928 -179.9325 179.8392 -0.0006 0.0607 179.9647 -179.7923 0.1116 -0.1013 -179.9246 179.7382 -0.0851 0.1172 179.9405 -179.7867 0.0366 -41.8653 140.3933 -161.0185 21.2401 77.6342 -100.1072 -177.446 3.753 0.312 -178.489 177.0188 -3.0997 -0.7689 179.1127 0.3121 -179.6344 179.1001 -0.8464 0.6023 -179.9425 -179.2793 0.1759 -0.4834 179.9287 179.463 -0.1249 0.0288 179.6169 -179.4249 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:22,29,20,21,27,28,10,18,19,25,26,9,11,15,23,16,24,13,8,12,14,17,7,6,1,2,3,5,4/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:53O1OO1OO1NNCCCCC3CC3CC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s6s10;s1s6;s7s12;s2s3s8;s13;s15;s4s5s7;s16;s16;s18;s19;s20s21;s4;s23;s24;s24;s25;s26;s27s28;s8;s9;s9;s10;s10;s11;s11;s13;s15;s15;s7;s2;s18;s19;s20;s21;s22;s23;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2003006 0.0859953 0.0669163 -14.03235 -14.01210 -10.03850 -10.03298 -9.99380 -9.95697 -9.94494 -9.94465 -9.94124 -9.92056 -9.91223 -9.90903 -9.90771 -9.90370 -9.90228 -9.90183 -9.90159 -9.90126 -9.90104 -9.89909 -9.89848 -9.89812 -9.89758 -9.89654 -1.04386 -1.02207 -0.97207 -0.95840 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-0.25837 0.17269 0.48196 0.44493 0.01017 -0.01200 -0.00597 -0.03063 0.00791 -0.02572 -0.03728 0.01562 0.01500 -0.00069 0.00069 -0.00131 0.00094 -0.01127 0.00056 0.00019 -0.00060 0.00066 0.01033 0.00017 0.00033 -0.00017 0.00015 0.00023 0.00018 0.00033 0.00010 0.01158 0.00167 0.00027 0.00029 0.00000 -0.00059 0.00016 0.00034 -0.00005 0.00000 -0.00010 0.00000 -0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00003 -0.00004 -0.00001 0.00077 -0.00005 0.00001 0.00000 0.00000 -0.00089 0.00000 -0.00002 0.00305 0.00036 0.00130 -0.00076 -0.00084 0.00000 -0.00002 0.00002 0.00000 -0.00003 -0.00001 -0.00153 0.00024 -0.00001 -0.00069 -0.00014 0.00069 -0.00588 0.00204 0.00002 -0.00027 0.00010 0.00099 0.00006 0.00008 -0.00277 -0.00965 -0.00058 -0.00231 -0.00348 0.00188 -0.00001 -0.00075 -0.00460 0.00055 0.00826 0.00490 -0.00991 0.00572 -0.03763 0.05297 0.01702 -0.01027 -0.00524 0.02172 -0.00431 -0.00031 -0.03191 -0.03452 -0.01517 0.00164 0.00434 0.01424 0.05044 0.05433 -0.00838 -0.01326 0.03580 0.09127 -0.04203 -0.00201 0.01962 -0.02129 -0.00816 -0.00195 0.01658 0.00697 -0.00410 -0.11122 -0.07581 0.01700 -0.00079 0.01193 0.00558 0.10035 -0.00014 0.00004 0.00000 0.00210 -0.00008 -0.00048 -0.00234 -0.00078 -0.00100 0.00016 -0.00032 0.00073 -0.01551 -0.00006 0.00016 -0.00036 0.00335 -0.00044 0.00060 0.00334 0.05474 0.09862 0.04543 -0.12383 0.49585 -0.19962 0.43895 -0.10847 0.03148 0.16876 -0.09988 0.17304 0.02076 0.00896 -0.52708 0.21807 0.28078 -0.01441 -0.03775 0.07275 0.08757 0.01534 0.08127 -0.16570 -0.36729 -0.04533 0.06407 -0.29392 0.06552 -0.18764 0.25531 -0.14994 0.24960 -0.01884 -0.18609 -0.07340 0.03452 -0.62785 -0.60416 -0.27620 0.52190 0.37001 0.14572 0.16978 0.08193 0.29851 -0.07112 0.01803 0.13183 0.10214 0.03810 -0.03601 0.70424 -0.18309 -0.00523 -0.32669 -0.10320 0.22124 0.03664 -0.01257 0.09337 -0.09998 0.14801 -0.27861 0.21869 0.14657 -0.04220 0.42857 -0.52188 0.84251 -2.01465 -1.42692 0.45056 -1.44868 0.21983 0.28769 0.29861 -0.31143 -0.74057 -0.21948 -0.01983 -0.05237 0.05726 -0.01118 -0.02342 -0.08507 -0.11550 -0.04442 0.10407 -0.19415 0.14494 -0.06278 -0.07611 -0.07198 -0.01382 0.00288 -0.01914 0.03459 0.14627 -0.14073 -0.09135 0.00338 0.00590 -0.03800 -0.30007 0.03691 0.19460 -0.19930 -0.38573 -0.67776 -3.43319 -1.71673 0.15998 0.00984 -0.00072 0.06921 0.31619 -0.27134 -0.32494 -0.38710 -0.19850 0.36810 0.08645 0.25192 0.02872 -0.07373 0.09441 0.45639 0.21509 -0.36807 -0.05624 -0.02459 0.00694 -0.07464 -0.07436 0.12558 0.15228 -0.03644 -0.04906 0.22717 -0.03264 0.01571 -0.03189 0.04712 -0.02717 -0.62773 0.36275 -0.56195 -0.24936 -0.05768 0.20751 -0.18181 0.32049 0.39611 0.05051 -0.43998 0.64960 0.17538 0.22575 0.17294 0.28521 0.31814 0.42815 0.43464 0.91545 -1.42074 0.12176 -0.91070 -0.13055 0.03754 0.24438 0.07344 0.11860 1.70909 1.49764 1.73085 -1.55682 0.94084 -1.30333 -1.21562 0.03236 -0.04706 -0.09961 0.66510 0.82500 -0.53740 -1.45064 -1.43415 -0.08267 -0.00822 0.02596 0.17081 -0.03734 0.11958 0.17112 -0.06420 -0.06738 0.00415 -0.00427 0.01312 -0.00993 0.11045 -0.00447 -0.00153 0.00504 -0.00518 -0.08486 -0.00212 0.00101 -0.00386 0.04413 -0.01626 -0.00946 -0.00698 0.00053 -0.02738 -0.00447 0.00249 0.00052 0.00007 0.01088 -0.00269 -0.00385 0.00018 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 -1.9748 -0.4061 1.2527 2.3736 -136.7009 -157.7082 -169.7557 9.4192 -14.3399 -0.1795 18.0207 -2.9866 -15.0341 9.4192 -14.3399 -0.1795 -6.3252 -3.4117 -31.1385 23.5131 -77.2886 -17.7731 -37.4992 -17.9150 18.8264 -22.3361 -12946.3793 -5466.4327 -1227.7692 372.5126 -312.3334 -7.0101 173.6158 108.6264 43.4884 -2904.0071 -2414.6808 -1115.4724 212.1410 18.2987 128.6272 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:22,29,20,21,27,28,10,18,19,25,26,9,11,15,23,16,24,13,8,12,14,17,7,6,1,2,3,5,4/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:53O1OO1OO1NNCCCCC3CC3CC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s6s10;s1s6;s7s12;s2s3s8;s13;s15;s4s5s7;s16;s16;s18;s19;s20s21;s4;s23;s24;s24;s25;s26;s27s28;s8;s9;s9;s10;s10;s11;s11;s13;s15;s15;s7;s2;s18;s19;s20;s21;s22;s23;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1918830 0.0846475 0.0646934 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= 318 319 319 319 319 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 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= 19308 LenP2D= 57640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 1.04D-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= 316 316 316 317 317 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1336.09254165376 -1335.98908395559 0.103457698169 -1336.48563316378 -0.496549208191 -1336.47706090581 0.008572257970 -1336.63288795168 -0.155827045872 -1336.67702005628 -0.044132104596 -1336.67884927876 -0.001829222487 -1336.67920776454 -0.000358485778 -1336.67924069692 -0.000032932382 -1336.67903583827 0.000204858652 -1336.67904321261 -0.000007374336 -1336.67903801895 0.000005193659 -1336.67904700943 -0.000008990481 -1336.67904716847 -0.000000159048 -1336.67904717087 -0.000000002397 -1336.67904717132 -0.000000000452 -1336.67904717151 -0.000000000182 -1336.67904717 17 1.332190816013e+03 -8.472571358440e+03 3.127968514266e+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. -7.76957411e-01 -1.59763863e-01 4.92863248e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 8 8 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 0.007785501 -0.037061951 -0.038538226 -0.002704831 -0.028541792 -0.003500287 -0.017764010 0.036223212 -0.018634671 0.002115272 -0.004860714 -0.031020590 -0.008946030 0.008430184 0.049875326 0.013037520 -0.002042468 -0.000595892 0.033735160 0.009076120 0.002381792 0.013552036 -0.004997559 -0.007424511 -0.005268857 -0.005324595 0.011470027 -0.009423559 0.005977345 -0.000381208 0.007252397 0.008934700 0.008080649 -0.038263590 0.018026977 0.035567580 0.001951923 -0.006760980 0.006087895 0.010612697 -0.015063824 0.009733403 -0.001561047 0.015347943 -0.009866403 -0.012000927 -0.014632831 -0.005625111 -0.023639629 0.003824236 -0.036821163 0.007911715 -0.001123785 -0.006046200 -0.004482116 0.003422707 0.006638534 0.009879912 0.001660261 -0.005013055 -0.004471913 0.006804747 0.008809330 0.007350970 0.010818176 0.002679213 0.019908381 -0.003397633 0.017383787 -0.014969471 0.005305055 0.006587888 -0.002276614 -0.009837561 0.001327713 0.003335544 0.009337221 -0.001419528 0.001342401 -0.011744638 -0.001377180 0.007291055 0.008389066 -0.004247112 0.010616536 -0.003824618 -0.006306868 -0.000138684 -0.005754371 -0.002452575 0.002626094 -0.004935473 0.002347403 -0.003048820 -0.004415677 -0.001648088 -0.003465086 0.002761565 -0.002667801 -0.000621268 0.001169061 0.005430295 -0.000799211 0.007169923 -0.000345247 0.003951788 0.004421499 0.009496601 0.001208008 0.002483689 0.005849296 -0.006256365 -0.001902858 0.003499572 0.001755677 -0.006004853 -0.004009683 -0.000350489 -0.004650025 -0.003322104 -0.006429407 0.001436917 -0.010098210 0.000439543 -0.004816921 -0.004453534 -0.006593157 -0.002260071 0.002287451 0.005805020 0.001359468 -0.003244232 -0.002135809 0.004539108 0.004553930 0.003487354 0.005672207 0.001378967 -0.001206807 0.005146340 0.003962568 -0.003419935 -0.002639964 0.005150191 -0.005323927 -0.002927457 0.002894960 -0.002739419 0.005979856 0.001803466 0.001213720 -0.006495886 -0.000791006 0.004454417 0.004411441 -0.002279501 0.005680338 -0.002110517 -0.003147850 0.049875326 0.011566022 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1336.70800712027 -1336.70805137892 -0.000044258642 -1336.70801785751 0.000033521406 -1336.70802170271 -0.000003845204 -1336.70801947613 0.000002226580 -1336.70802637369 -0.000006897554 -1336.70802661255 -0.000000238864 -1336.70802661822 -0.000000005668 -1336.70802661845 -0.000000000231 -1336.70802661858 -0.000000000130 -1336.70802661863 -0.000000000048 -1336.70802662 11 1.330234581409e+03 -8.404226238489e+03 3.095028075990e+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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.823504 -18.790967 -18.780370 -18.742159 -18.737958 -14.048239 -14.023000 -10.049018 -10.037134 -10.006205 -9.971292 -9.956901 -9.956170 -9.949219 -9.930378 -9.924276 -9.914064 -9.911594 -9.908201 -9.904582 -9.904115 -9.903561 -9.903260 -9.901872 -9.901218 -9.901162 -9.900814 -9.900648 -9.898871 -1.030071 -0.997237 -0.959593 -0.949715 -0.917378 -0.881821 -0.852025 -0.775417 -0.773124 -0.749722 -0.720650 -0.711298 -0.697731 -0.671456 -0.668924 -0.668206 -0.625567 -0.622548 -0.601349 -0.580193 -0.561376 -0.545119 -0.542486 -0.535967 -0.526524 -0.519518 -0.510470 -0.495132 -0.483791 -0.461014 -0.456453 -0.448243 -0.438711 -0.431184 -0.424951 -0.421176 -0.418808 -0.410238 -0.407724 -0.403700 -0.399337 -0.395000 -0.384515 -0.383185 -0.378623 -0.375130 -0.369790 -0.368143 -0.367025 -0.361795 -0.355013 -0.351014 -0.342886 -0.335853 -0.332585 -0.328876 -0.322206 -0.320757 -0.319635 -0.309945 -0.306303 -0.296980 -0.294963 -0.292917 -0.292205 -0.288045 -0.246601 -0.243581 -0.229767 -0.226311 -0.223089 -0.221219 -0.219154 -0.218022 -0.210878 -0.204474 -0.065285 -0.043453 -0.037689 -0.034850 -0.032387 -0.026612 0.001308 0.025620 0.055846 0.057884 0.067106 0.069332 0.087107 0.090672 0.094187 0.098217 0.099806 0.103922 0.104626 0.108494 0.112721 0.121014 0.122393 0.132441 0.134127 0.134952 0.137943 0.141960 0.144798 0.145536 0.147372 0.153381 0.157724 0.158628 0.162676 0.164479 0.172567 0.177235 0.181387 0.185048 0.188762 0.192474 0.195756 0.201432 0.206732 0.218825 0.221447 0.224260 0.230500 0.234963 0.239006 0.244421 0.248710 0.252273 0.261032 0.264548 0.270741 0.274693 0.277615 0.283114 0.287164 0.288831 0.293816 0.296051 0.302692 0.305448 0.314451 0.324537 0.329998 0.333535 0.338359 0.340732 0.342950 0.346986 0.352039 0.357913 0.359118 0.362423 0.363638 0.369270 0.374402 0.374809 0.377734 0.381599 0.388346 0.394570 0.397097 0.403392 0.405246 0.406505 0.409305 0.412712 0.416731 0.421836 0.425078 0.434837 0.436547 0.437800 0.439254 0.446839 0.450581 0.455300 0.457671 0.469631 0.473156 0.481987 0.484420 0.487678 0.493560 0.502238 0.506450 0.520482 0.529712 0.535866 0.547139 0.553525 0.561996 0.587835 0.596192 0.603580 0.609144 0.612218 0.619071 0.620813 0.626756 0.631209 0.637377 0.662164 0.665059 0.679183 0.689157 0.694107 0.699152 0.711517 0.719507 0.724485 0.733028 0.740591 0.765262 0.771214 0.783727 0.802323 0.812201 0.824551 0.833263 0.839815 0.848412 0.857464 0.863565 0.873244 0.882309 0.889479 0.908499 0.911235 0.919200 0.931163 0.932237 0.936230 0.946028 0.948229 0.960380 0.969219 0.975737 0.984923 0.991626 1.001455 1.009018 1.018306 1.043125 1.046844 1.051143 1.064095 1.082509 1.089501 1.103136 1.115271 1.119876 1.127173 1.138377 1.149523 1.171484 1.182388 1.193011 1.205254 1.222099 1.248713 1.253926 1.263521 1.286803 1.305063 1.320949 1.326146 1.368145 1.384774 1.452959 1.477680 1.504729 1.534539 1.564148 1.599068 1.677929 1.728870 1.744314 1.754979 22.305503 22.324815 22.374852 22.399112 22.472141 22.506573 22.524726 22.552060 22.558102 22.560747 22.576995 22.600834 22.604257 22.628730 22.640019 22.656341 22.661015 22.684176 22.685635 22.691975 22.777456 22.785793 31.514596 31.528085 41.443503 41.520659 41.533766 41.553784 41.576487 29.115950 29.116259 29.116935 29.117509 29.117786 22.045018 22.044735 15.957005 15.958740 15.955795 15.957402 15.957154 15.958544 15.957768 15.957151 15.957314 15.955308 15.955391 15.955878 15.955888 15.955148 15.956089 15.956280 15.955795 15.954683 15.956091 15.956347 15.954800 15.954832 2.508987 2.405932 2.379060 2.830003 2.749570 2.023344 2.065811 1.498378 1.497296 1.607301 1.525851 1.560087 1.612289 1.608842 1.604394 1.671114 1.699121 1.680274 1.673308 1.653849 1.468813 1.476804 1.429786 1.594611 1.436164 1.494985 1.604768 1.363842 1.435841 1.120796 1.103021 1.433613 1.628143 1.465572 1.272318 1.748192 1.411037 1.656570 1.397589 1.435156 1.347887 1.471974 1.470120 1.433039 1.444489 1.822551 1.376264 1.205643 1.528145 1.682504 1.917239 1.403086 1.752909 1.398173 1.485691 1.526731 1.354225 1.260672 1.249989 1.273779 1.483517 1.387501 1.505448 1.645000 1.553426 2.399380 2.403567 2.192131 2.060416 1.917090 1.143922 1.665913 1.602765 1.507435 1.819628 1.879012 2.310990 1.852589 1.462041 1.383907 1.382582 1.724141 2.388690 1.572413 1.256722 2.096070 1.517026 1.197047 1.347064 1.405158 1.578045 1.455139 1.263248 1.534986 1.367383 1.492660 1.685669 1.473336 1.368760 1.385364 1.154369 1.141020 1.496737 1.568277 1.234027 1.566520 1.562908 1.435545 1.332312 1.289782 1.417113 1.402638 1.565845 1.391577 1.643862 1.455046 1.559874 1.695638 1.567849 1.714743 1.678513 1.328886 1.125368 1.467893 1.412324 1.201326 1.225148 1.362083 1.315811 1.386645 1.362190 1.925317 1.481811 1.313836 1.548855 1.415302 1.631082 1.518784 1.764413 1.396948 1.700660 1.595536 1.567558 1.683365 1.676766 1.921782 1.568242 1.600182 1.798290 1.906586 1.701799 1.695983 1.999620 1.911934 2.170075 1.821508 1.865231 1.765606 1.943284 1.638366 1.911349 1.916346 1.773299 1.888663 1.769541 2.077635 1.814421 1.973548 2.097723 1.786398 1.931550 2.134333 2.052380 1.724680 2.119895 1.812901 2.333201 2.188893 2.818098 2.134621 1.985235 2.302845 1.733692 2.038579 2.162962 2.941892 1.955485 2.776815 2.093685 2.185477 2.112804 2.232063 2.053880 2.294968 2.303336 2.250749 2.063712 2.499946 2.707473 2.195424 2.557489 3.007876 2.818334 1.987440 2.051906 2.022358 2.127013 2.480813 2.373151 2.431352 2.731580 2.426669 2.676711 2.565083 2.502134 2.565075 2.485445 2.633320 2.655714 2.800048 2.683221 2.583392 2.739136 2.717706 2.877844 2.887871 2.844849 2.769654 2.856269 2.907100 2.916431 2.932946 2.871129 2.763255 2.871060 2.893329 2.798269 2.862534 2.997386 2.829062 2.874438 2.912969 2.888937 2.916698 3.015115 2.924000 2.865958 2.978903 2.802278 2.738230 2.779297 2.683314 2.744714 2.718713 2.679365 2.724606 2.675199 2.710177 2.774176 2.791673 2.792245 2.770371 2.736119 2.988632 3.052321 2.863734 2.750258 2.775421 2.934808 2.910885 2.987130 2.888407 3.176426 3.616500 4.244744 4.553111 5.018120 5.175374 5.277126 5.247523 57.408853 57.407767 57.406617 57.394569 57.404632 57.409966 57.409844 57.408636 57.406230 57.406287 57.406776 57.392184 57.399073 57.402331 57.372356 57.387018 57.393265 57.396649 57.396178 57.386375 57.381209 57.382216 80.073860 80.072569 105.854130 105.849002 105.840929 105.842905 105.842028 1.330234581409D+03 PT26586.600S 2017-07-26T09:14:10.000+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 1.13244 0.85925 0.96827 0.84502 1.22060 1.14119 1.04824 0.40632 0.33642 0.28278 1.13229 0.85942 0.95325 0.86723 1.20910 1.15603 1.11173 0.43291 0.35651 0.31103 1.13248 0.85919 0.97472 0.83828 1.08817 1.12457 1.18690 0.35738 0.27314 0.38097 1.13227 0.85940 0.94555 0.86402 1.00570 1.27270 1.18878 0.16590 0.44367 0.38372 1.13244 0.85928 0.96877 0.83727 1.26518 1.09024 1.06043 0.43478 0.40123 0.22474 1.15918 0.83100 0.82185 0.68471 1.03599 0.99059 1.06933 0.18568 0.15083 0.22888 1.15904 0.83121 0.81593 0.71291 0.97067 1.18957 0.98783 0.13431 0.44998 0.15605 1.17425 0.81405 0.73841 0.57659 0.87773 0.87496 0.89600 0.07255 0.10350 0.03257 1.17423 0.81418 0.72556 0.63946 0.92190 0.89472 0.87277 0.21117 0.10173 0.13809 1.17422 0.81421 0.72388 0.62977 0.89190 0.85904 0.94204 0.12606 0.07109 0.25417 1.17426 0.81422 0.73614 0.61673 0.90377 0.90918 0.85080 0.11902 0.15445 0.10424 1.17444 0.81392 0.78914 0.20624 0.83577 0.87366 0.81456 0.07532 0.10533 0.08799 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0.06379 0.10953 0.02919 1.17429 0.81419 0.72445 0.65915 0.92034 0.89162 0.84822 0.21294 0.11435 0.11714 1.17427 0.81424 0.72343 0.64176 0.87575 0.85882 0.93195 0.11889 0.09134 0.24272 1.17433 0.81425 0.73494 0.63470 0.89657 0.91977 0.81313 0.12530 0.16549 0.09166 1.17451 0.81397 0.78763 0.26132 0.82978 0.84585 0.81501 0.09428 0.10568 0.06505 1.17431 0.81397 0.72704 0.63927 0.77881 0.87600 0.95318 0.00576 0.05245 0.17070 1.17471 0.81388 0.81393 0.23319 0.77639 0.81324 0.82467 0.15852 0.06256 0.13899 1.17427 0.81408 0.72115 0.71765 0.90755 0.84951 0.91587 0.20330 0.07539 0.23361 1.17441 0.81394 0.75653 0.38927 0.85378 0.86233 0.86255 -0.07462 -0.06774 -0.11227 1.17451 0.81426 0.80023 0.13378 0.82658 0.79186 0.85061 0.07395 0.14298 0.09771 1.17440 0.81403 0.75337 0.55193 0.85205 0.88286 0.87504 0.12596 0.13344 0.22691 1.17439 0.81403 0.75198 0.55088 0.86863 0.87916 0.86275 0.22744 0.10516 0.15984 1.17442 0.81415 0.75536 0.52443 0.86519 0.87360 0.86475 0.19507 0.06149 0.10914 1.17442 0.81415 0.75601 0.51844 0.85237 0.88004 0.87090 0.08271 0.10349 0.17157 1.17442 0.81417 0.75518 0.53400 0.85568 0.88994 0.85669 0.11821 0.16327 0.07597 1.17437 0.81410 0.74214 0.68536 0.75106 0.93851 0.91312 0.05284 0.17094 0.16062 1.17440 0.81403 0.75823 0.38954 0.90893 0.90472 0.77323 -0.17698 -0.22068 0.20024 1.17439 0.81403 0.75229 0.56081 0.94364 0.90637 0.76088 0.18718 0.03984 0.23187 1.17439 0.81408 0.75157 0.55112 0.91155 0.93296 0.76757 0.07266 0.20705 0.24998 1.17442 0.81415 0.75642 0.51676 0.91132 0.93454 0.75676 -0.03339 0.14664 0.24124 1.17442 0.81416 0.75586 0.51821 0.93320 0.91114 0.75847 0.14755 -0.03272 0.24005 1.17442 0.81418 0.75581 0.52732 0.92022 0.92042 0.76094 0.05938 0.06421 0.24453 0.50816 0.17845 0.51285 0.24545 0.51215 0.23715 0.51269 0.24075 0.51292 0.24833 0.51581 0.24457 0.51363 0.24186 0.51139 0.20371 0.51160 0.26271 0.51036 0.25003 0.47970 0.17359 0.47177 0.14638 0.51593 0.24901 0.51695 0.26613 0.51636 0.25978 0.51641 0.26245 0.51611 0.25816 0.51469 0.26046 0.50465 0.24123 0.51400 0.24085 0.51608 0.25278 0.51610 0.25863 0.51623 0.25803 0.51597 0.25624 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 -0.279942 -0.409828 -0.226098 -0.310266 -0.293125 -0.159123 -0.407967 -0.135646 -0.476697 -0.473171 -0.370132 0.206912 -0.191492 0.189916 -0.612388 0.541815 0.293526 -0.389981 -0.394269 -0.237606 -0.224097 -0.237527 -0.403055 0.474338 -0.371297 -0.432935 -0.218865 -0.220341 -0.241449 0.313398 0.241701 0.250702 0.246562 0.238751 0.239614 0.244508 0.284906 0.225692 0.239605 0.346706 0.381849 0.235066 0.216924 0.223856 0.221148 0.225734 0.224857 0.254127 0.245152 0.231145 0.225270 0.225733 0.227784 0.00000 -1.18298396e+00 -4.44354302e-01 8.11394629e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0068 -1.1294 2.0624 3.8171 -136.5720 -160.6786 -169.7676 12.5810 -12.7776 -1.6977 19.1007 -5.0059 -14.0949 12.5810 -12.7776 -1.6977 -8.4187 -16.2974 -13.3073 34.7559 -79.5611 5.1497 -62.5841 -12.5633 21.9140 -15.3628 -12723.4298 -5827.5938 -1126.1200 432.7634 -18.8722 65.9101 88.4367 33.8999 -22.6008 -3134.3601 -2530.5966 -1191.1916 166.2775 -93.5516 169.3095 0 -1336.7080266 4.25E-9 8.022E-6 14.200932,-3.7217396,-10.4791924,9.3536597,-9.499804,-1.2621845 C01 [X(C22H24N2O5)] -1.182984 -0.4443543 0.8113946 @ -0.000000052 -0.000006622 -0.000012308 -0.000002840 -0.000008836 0.000001167 -0.000005585 0.000008722 -0.000001387 0.000023619 0.000028986 0.000015918 0.000000448 0.000004964 0.000012444 0.000014396 -0.000002498 0.000014202 0.000001077 -0.000023661 0.000013423 0.000004060 0.000000657 -0.000006227 -0.000003371 0.000004597 0.000003898 -0.000004978 -0.000002406 0.000005964 -0.000002622 0.000004820 -0.000004726 -0.000012676 0.000019072 0.000010080 0.000001995 -0.000002916 0.000000355 0.000007900 -0.000002266 0.000004642 -0.000000908 0.000013949 -0.000001658 -0.000003921 -0.000007172 -0.000000950 -0.000003126 -0.000008060 -0.000025380 0.000003127 0.000005272 -0.000001131 0.000003893 0.000002588 0.000002542 0.000000027 -0.000001971 -0.000001708 -0.000000511 -0.000000917 -0.000001107 0.000000822 0.000001038 -0.000000393 -0.000032987 -0.000004083 -0.000027730 -0.000012272 -0.000025209 0.000012598 0.000000289 0.000014111 0.000000126 0.000023866 0.000002188 -0.000008754 0.000012118 -0.000008005 -0.000005392 -0.000002656 0.000014976 0.000001129 -0.000016249 -0.000008673 -0.000000862 -0.000002756 -0.000002340 0.000003182 0.000001684 0.000000376 0.000001922 0.000000330 -0.000000636 0.000001584 0.000002315 0.000001508 -0.000001948 0.000000310 0.000001952 0.000001430 0.000004709 0.000000794 0.000003242 -0.000000723 -0.000001970 0.000002671 -0.000000312 -0.000002185 0.000001990 -0.000001091 0.000000189 -0.000003895 0.000001214 -0.000005720 -0.000000665 0.000003091 0.000006366 -0.000001988 -0.000001914 0.000002953 -0.000000565 -0.000001147 -0.000001805 -0.000002131 -0.000000584 -0.000000239 0.000000221 0.000000953 -0.000000201 -0.000001775 0.000000827 0.000000638 0.000000010 0.000001344 0.000000303 -0.000001113 0.000003224 -0.000001450 -0.000002814 0.000001178 -0.000003843 0.000001078 -0.000002190 -0.000000481 0.000003386 -0.000004956 0.000000647 0.000001097 -0.000001032 -0.000001088 -0.000000751 0.000001327 -0.000004696 -0.000002503 0.000001316 -0.000001713 -0.000000443 372.2457999999997 AuxInfo=1/0/N:22,29,20,21,27,28,10,18,19,25,26,9,11,15,23,16,24,13,8,12,14,17,7,6,1,2,3,5,4/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:53O1OO1OO1NNCCCCC3CC3CC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s6s10;s1s6;s7s12;s2s3s8;s13;s15;s4s5s7;s16;s16;s18;s19;s20s21;s4;s23;s24;s24;s25;s26;s27s28;s8;s9;s9;s10;s10;s11;s11;s13;s15;s15;s7;s2;s18;s19;s20;s21;s22;s23;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000100091 EM64L-G09RevD.01 26-Jul-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:22,29,20,21,27,28,10,18,19,25,26,9,11,15,23,16,24,13,8,12,14,17,7,6,1,2,3,5,4/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:53O1OO1OO1NNCCCCC3CC3CC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s6s10;s1s6;s7s12;s2s3s8;s13;s15;s4s5s7;s16;s16;s18;s19;s20s21;s4;s23;s24;s24;s25;s26;s27s28;s8;s9;s9;s10;s10;s11;s11;s13;s15;s15;s7;s2;s18;s19;s20;s21;s22;s23;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13943.inp" -scrdir="/scratch/" chk=000100091-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 000100091 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| 0.000194 0.000040 0.098790 0.023782 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.739976e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2642.2556147748 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:22,29,20,21,27,28,10,18,19,25,26,9,11,15,23,16,24,13,8,12,14,17,7,6,1,2,3,5,4/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:53O1OO1OO1NNCCCCC3CC3CC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s6s10;s1s6;s7s12;s2s3s8;s13;s15;s4s5s7;s16;s16;s18;s19;s20s21;s4;s23;s24;s24;s25;s26;s27s28;s8;s9;s9;s10;s10;s11;s11;s13;s15;s15;s7;s2;s18;s19;s20;s21;s22;s23;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1918830 0.0846475 0.0646934 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= 19308 LenP2D= 57640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 1.04D-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= 317 317 317 317 317 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1336.13848026526 -1335.91683170065 0.221648564614 -1336.50354688774 -0.586715187090 -1336.54253739370 -0.038990505960 -1336.69119161540 -0.148654221706 -1336.70634323056 -0.015151615157 -1336.70782507446 -0.001481843903 -1336.70810904787 -0.000283973405 -1336.70814202064 -0.000032972768 -1336.70797672017 0.000165300465 -1336.70798547899 -0.000008758816 -1336.70798299323 0.000002485752 -1336.70798628047 -0.000003287234 -1336.70798637679 -0.000000096324 -1336.70798638110 -0.000000004304 -1336.70798638130 -0.000000000205 -1336.70798638131 -0.000000000013 -1336.70798638141 -0.000000000095 -1336.70798638 18 1.330234810228e+03 -8.404226780881e+03 3.095028369497e+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= 630000000 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= 4.33D+02 7.52D+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= 1.81D+02 4.17D+00. 159 vectors produced by pass 2 Test12= 2.45D-14 1.00D-09 XBig12= 4.69D-01 6.03D-02. 159 vectors produced by pass 3 Test12= 2.45D-14 1.00D-09 XBig12= 2.46D-04 9.94D-04. 110 vectors produced by pass 4 Test12= 2.45D-14 1.00D-09 XBig12= 4.08D-08 1.54D-05. 10 vectors produced by pass 5 Test12= 2.45D-14 1.00D-09 XBig12= 3.59D-12 1.68D-07. 3 vectors produced by pass 6 Test12= 2.45D-14 1.00D-09 XBig12= 1.81D-15 2.01D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 759 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 258.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 306.795 19.240 278.283 -23.502 22.189 191.779 482.860 36.825 500.622 -64.906 72.337 379.635 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11266.800S 2017-07-26T10:01:49.000+02:00 -18.82350 -18.79096 -18.78037 -18.74215 -18.73796 -14.04824 -14.02300 -10.04902 -10.03713 -10.00620 -9.97129 -9.95690 -9.95617 -9.94922 -9.93038 -9.92427 -9.91406 -9.91159 -9.90820 -9.90458 -9.90411 -9.90356 -9.90326 -9.90187 -9.90121 -9.90116 -9.90081 -9.90065 -9.89887 -1.03007 -0.99723 -0.95959 -0.94971 -0.91738 -0.88182 -0.85202 -0.77541 -0.77312 -0.74972 -0.72065 -0.71130 -0.69773 -0.67146 -0.66892 -0.66821 -0.62557 -0.62255 -0.60135 -0.58019 -0.56137 -0.54512 -0.54248 -0.53597 -0.52652 -0.51952 -0.51047 -0.49513 -0.48379 -0.46101 -0.45645 -0.44824 -0.43871 -0.43118 -0.42495 -0.42118 -0.41881 -0.41024 -0.40772 -0.40370 -0.39934 -0.39500 -0.38451 -0.38318 -0.37862 -0.37513 -0.36979 -0.36814 -0.36703 -0.36179 -0.35501 -0.35101 -0.34288 -0.33585 -0.33259 -0.32888 -0.32220 -0.32075 -0.31963 -0.30994 -0.30630 -0.29698 -0.29496 -0.29292 -0.29220 -0.28804 -0.24660 -0.24358 -0.22976 -0.22631 -0.22309 -0.22122 -0.21915 -0.21802 -0.21088 -0.20447 -0.06529 -0.04345 -0.03769 -0.03485 -0.03238 -0.02661 0.00131 0.02562 0.05585 0.05789 0.06711 0.06933 0.08711 0.09067 0.09419 0.09822 0.09981 0.10392 0.10463 0.10850 0.11272 0.12102 0.12239 0.13244 0.13413 0.13495 0.13794 0.14196 0.14480 0.14554 0.14737 0.15338 0.15772 0.15863 0.16268 0.16448 0.17257 0.17724 0.18139 0.18505 0.18877 0.19248 0.19576 0.20143 0.20673 0.21884 0.22145 0.22426 0.23050 0.23497 0.23901 0.24442 0.24872 0.25229 0.26104 0.26455 0.27074 0.27469 0.27762 0.28312 0.28717 0.28884 0.29382 0.29606 0.30270 0.30545 0.31446 0.32454 0.33000 0.33354 0.33836 0.34074 0.34295 0.34699 0.35204 0.35792 0.35912 0.36243 0.36364 0.36928 0.37441 0.37481 0.37774 0.38160 0.38835 0.39458 0.39710 0.40340 0.40527 0.40651 0.40932 0.41271 0.41676 0.42184 0.42508 0.43484 0.43655 0.43780 0.43926 0.44685 0.45058 0.45531 0.45767 0.46964 0.47316 0.48199 0.48441 0.48768 0.49356 0.50224 0.50645 0.52048 0.52971 0.53587 0.54714 0.55354 0.56200 0.58784 0.59619 0.60359 0.60915 0.61222 0.61907 0.62081 0.62676 0.63121 0.63738 0.66217 0.66505 0.67919 0.68916 0.69411 0.69917 0.71152 0.71951 0.72448 0.73303 0.74059 0.76527 0.77121 0.78374 0.80233 0.81220 0.82456 0.83326 0.83981 0.84841 0.85748 0.86357 0.87325 0.88231 0.88948 0.90850 0.91124 0.91920 0.93116 0.93224 0.93623 0.94604 0.94823 0.96038 0.96922 0.97574 0.98492 0.99163 1.00145 1.00903 1.01831 1.04313 1.04684 1.05115 1.06410 1.08251 1.08951 1.10314 1.11527 1.11988 1.12717 1.13838 1.14952 1.17148 1.18239 1.19301 1.20525 1.22210 1.24872 1.25392 1.26352 1.28680 1.30507 1.32095 1.32615 1.36815 1.38478 1.45296 1.47768 1.50473 1.53454 1.56415 1.59907 1.67793 1.72887 1.74432 1.75498 22.30550 22.32482 22.37485 22.39912 22.47214 22.50657 22.52473 22.55206 22.55810 22.56075 22.57700 22.60083 22.60426 22.62873 22.64002 22.65634 22.66102 22.68418 22.68564 22.69198 22.77746 22.78580 31.51459 31.52809 41.44350 41.52066 41.53377 41.55379 41.57649 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 -0.279960 -0.409831 -0.226091 -0.310309 -0.293155 -0.158972 -0.408025 -0.135730 -0.476657 -0.473158 -0.370213 0.206865 -0.191404 0.189915 -0.612445 0.541790 0.293652 -0.390013 -0.394197 -0.237626 -0.224093 -0.237519 -0.403011 0.474313 -0.371273 -0.432941 -0.218891 -0.220318 -0.241452 0.313405 0.241697 0.250694 0.246560 0.238750 0.239623 0.244509 0.284885 0.225714 0.239600 0.346706 0.381847 0.235051 0.216935 0.223859 0.221148 0.225728 0.224854 0.254116 0.245133 0.231151 0.225278 0.225724 0.227780 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 -0.279960 -0.027984 -0.226091 -0.310309 -0.293155 -0.158972 -0.061319 0.177676 0.015734 0.012151 0.113920 0.206865 0.093481 0.189915 -0.147131 0.541790 0.293652 -0.154962 -0.177262 -0.013767 -0.002945 -0.011792 0.075959 0.474313 -0.126140 -0.201790 0.006388 0.005406 -0.013672 0.00000 -1.18093342e+00 -4.02411655e-01 8.35890543e-01 3.06795198e+02 1.92402051e+01 2.78283196e+02 -2.35017762e+01 2.21887380e+01 1.91778984e+02 -5.5719 -3.6231 -0.0006 -0.0005 0.0003 5.5127 7.6546 17.0470 20.8501 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 4.3762 16.1785 20.7575 21.8362 25.7980 29.5511 35.3818 45.5662 58.7613 61.4631 67.9715 93.3260 102.8785 123.9819 137.9004 150.7253 158.5037 175.0965 215.2911 229.6664 247.9500 258.4697 283.2066 301.6396 321.1842 338.6369 353.7905 391.3574 402.3296 402.5756 416.9980 458.6576 492.4279 507.8693 546.8015 558.8093 560.0262 572.6756 598.0993 616.4910 618.5803 624.2995 629.3602 668.3278 692.4484 696.5898 700.8935 701.7389 702.5693 741.2642 745.0879 760.4831 793.9941 816.3005 826.0855 847.8233 853.0256 855.3894 867.0528 871.0430 903.0264 907.8505 913.9304 921.2486 923.4486 968.5364 971.8709 976.3081 984.6743 989.7503 990.4044 991.4086 993.4508 997.7680 1008.2929 1016.2044 1028.1582 1028.4118 1047.6609 1064.4214 1083.0563 1087.3539 1099.1628 1124.5256 1149.2030 1166.3614 1171.5455 1172.2546 1177.6315 1186.5594 1188.4349 1188.8883 1209.4396 1217.1459 1221.7214 1225.1005 1238.6494 1251.0597 1254.0504 1269.6232 1303.1163 1310.7668 1315.5494 1323.0044 1327.7130 1331.4807 1337.5518 1354.5189 1358.2973 1385.2482 1388.0652 1401.6861 1441.0148 1442.8332 1464.8585 1471.2667 1474.5222 1476.8317 1484.1342 1486.3698 1488.7848 1491.2971 1582.2107 1595.5671 1595.9806 1615.7817 1618.0510 1659.2217 1665.5836 2984.5982 2992.1804 2994.7777 3023.0594 3025.9439 3046.5611 3051.0017 3053.9528 3063.0853 3069.6005 3092.3240 3104.6955 3108.2516 3116.2214 3120.1799 3126.4937 3132.3174 3139.2552 3144.2318 3151.8429 3162.0896 3165.0519 3517.2545 3534.5966 4.7566 5.2282 4.7136 4.0699 4.1888 6.6273 5.1734 7.4936 6.1274 7.9126 7.6417 4.9462 3.8026 4.6765 4.7225 5.2094 3.5996 4.5264 5.1487 4.1148 4.1535 2.5215 3.8673 7.9749 4.4007 3.8036 2.9988 6.0657 2.8080 2.8115 3.0399 3.1661 3.8357 4.4235 2.6309 4.9198 3.2676 3.5053 2.0075 4.9737 5.3688 1.3820 2.0498 5.7291 9.3747 5.3081 4.3233 2.0367 1.8529 4.3592 1.5674 2.0896 2.9091 3.8931 4.7330 1.2697 1.3371 2.7188 2.1667 2.1123 2.1211 1.3688 2.0415 2.4196 2.0336 2.6848 1.4000 1.3935 3.4940 5.0568 4.8484 1.6738 1.6138 1.7465 2.3868 2.7493 2.1697 2.1764 2.6129 1.7383 1.6970 1.5791 1.8880 2.4532 1.4949 1.5067 1.0596 1.0751 1.6318 1.2156 1.8245 1.2442 1.2113 1.8806 2.1530 1.9519 1.2966 1.5184 1.5014 1.6610 1.3283 1.3967 1.3623 1.3642 1.3275 1.2754 1.4005 1.5877 1.6652 7.7490 5.3621 5.4674 2.1544 2.1858 1.1905 1.0856 1.1097 1.1986 2.1365 2.0905 1.3801 1.3612 7.9079 6.0986 6.1724 6.2209 6.1018 10.2771 8.7535 1.0622 1.0570 1.0605 1.0639 1.0642 1.0916 1.1057 1.0999 1.0945 1.0859 1.1020 1.1052 1.0878 1.0868 1.0858 1.0866 1.0909 1.0920 1.0960 1.0956 1.1015 1.1013 1.0642 1.0770 0.0001 0.0008 0.0012 0.0011 0.0016 0.0034 0.0038 0.0092 0.0125 0.0176 0.0208 0.0254 0.0237 0.0424 0.0529 0.0697 0.0533 0.0818 0.1406 0.1279 0.1505 0.0993 0.1828 0.4275 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13.1394 23.2976 43.6590 38.2764 24.1415 18.0867 33.0996 64.4989 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 -0.01 -0.04 0.05 -0.03 0.00 0.01 0.00 0.01 -0.04 -0.02 -0.08 0.12 -0.04 -0.03 0.07 -0.05 0.02 0.01 -0.01 -0.05 0.06 -0.05 0.02 0.02 -0.08 0.06 0.01 -0.08 0.07 -0.03 -0.07 0.05 -0.01 -0.03 -0.01 0.03 -0.02 -0.02 0.02 -0.03 0.01 -0.01 0.02 -0.03 -0.02 0.03 -0.03 -0.03 -0.03 -0.05 0.08 0.08 -0.08 0.02 -0.01 0.01 -0.08 0.09 -0.08 0.01 0.00 0.01 -0.08 0.05 -0.04 -0.03 -0.03 -0.08 0.15 0.02 -0.01 0.04 0.08 -0.02 -0.09 0.00 0.07 0.07 0.12 0.05 -0.20 0.05 0.14 -0.04 0.11 0.12 -0.17 -0.06 0.01 0.05 -0.10 0.07 0.03 -0.08 0.07 0.00 -0.06 0.07 -0.05 -0.10 0.10 -0.03 -0.05 0.05 -0.04 -0.08 0.07 0.01 -0.04 0.01 0.02 0.02 -0.01 -0.06 0.05 -0.05 -0.02 0.00 -0.06 0.07 -0.01 0.00 -0.01 0.11 -0.11 0.05 -0.05 0.05 -0.11 0.13 -0.12 0.05 -0.04 0.04 -0.12 0.05 -0.04 -0.04 -0.08 -0.03 0.25 -0.04 -0.20 0.15 0.09 -0.08 -0.12 -0.05 0.08 0.17 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