Gaussian 09 GINC-KIMIK2069 CBGUSER 000182295 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 288.2121999999998 0 1 AuxInfo=1/0/N:22,23,13,14,12,10,7,18,17,8,21,19,15,9,20,16,5,11,6,4,3,2,1/E:(1,2)(3,4)/CRV:8.3,9.3,12.3,13.3,14.3,15.3,16.3,18.3,22.1,23.1/rA:49O1O1OCCCCCC3CC3CCCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s5;s4;s7;s1s6s10;s4;s6;s6;s9;s2s8s15;s9;s15;s18;s3s17s19;s19;s21;s21;s5;s7;s7;s8;s8;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s17;s18;s21;s22;s22;s22;s23;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25342.inp" -scrdir="/scratch/" chk=000182295.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000182295 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 16 16 16 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 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 17 17 18 18 19 19 21 21 21 22 22 22 23 23 23 11 16 20 49 5 7 9 12 6 8 24 11 13 14 10 25 26 16 27 28 15 17 11 29 30 31 32 33 34 35 36 37 38 39 16 18 20 40 19 41 20 21 22 23 42 43 44 45 46 47 48 1.2102 1.2161 1.37 1.0076 1.5607 1.5484 1.5346 1.5363 1.5559 1.5323 1.1262 1.5476 1.5349 1.5389 1.5245 1.1095 1.1093 1.5122 1.1115 1.1103 1.4107 1.3968 1.5123 1.1114 1.1097 1.0966 1.0963 1.1004 1.0978 1.1003 1.0961 1.0959 1.1003 1.0942 1.4831 1.4074 1.4026 1.0892 1.3928 1.0972 1.4125 1.5129 1.532 1.532 1.1309 1.0969 1.0953 1.0961 1.096 1.0953 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 20 5 5 5 7 7 9 4 4 4 6 6 8 5 5 5 11 11 13 4 4 4 10 10 25 5 5 5 16 16 27 4 4 15 7 7 7 11 11 29 1 1 6 4 4 4 31 31 32 6 6 6 34 34 35 6 6 6 37 37 38 9 9 16 2 2 8 9 9 20 15 15 19 18 18 20 3 3 17 19 19 19 22 22 23 21 21 21 43 43 44 21 21 21 46 46 47 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 49 7 9 12 9 12 12 6 8 24 8 24 24 11 13 14 13 14 14 10 25 26 25 26 26 16 27 28 27 28 28 15 17 17 11 29 30 29 30 30 6 10 10 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 16 18 18 8 15 15 20 40 40 19 41 41 20 21 21 17 19 19 22 23 42 23 42 42 43 44 45 44 45 45 46 47 48 47 48 48 111.2011 107.9267 108.0748 114.156 110.2224 110.5827 105.826 115.9643 110.2153 105.5784 111.5752 105.623 107.2404 110.6176 114.2781 108.8114 105.9991 107.6627 109.2569 112.5456 109.6057 110.1201 109.7667 109.1128 105.4445 112.301 110.6818 111.2112 109.1092 108.5574 104.6722 120.4849 120.508 118.9648 112.2022 110.1308 110.9249 109.3728 108.8743 105.0791 121.7994 120.6656 117.4783 111.7599 111.3141 111.5014 107.0521 107.3067 107.6658 111.2907 111.973 111.3479 107.9558 106.6349 107.3847 112.0142 110.7592 111.9632 106.209 107.9217 107.7001 122.1164 120.4908 117.3892 120.455 122.0983 117.441 119.4158 122.0519 118.5313 121.5098 118.3873 120.1027 116.937 122.3167 120.7459 114.9576 122.3717 122.6707 110.8492 110.8752 108.0093 111.5311 107.7051 107.7 111.7478 111.426 111.4713 107.1299 106.98 107.8403 111.4754 111.4263 111.7456 107.8542 106.9665 107.127 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 49 49 7 7 7 9 9 9 12 12 12 5 5 5 9 9 9 12 12 12 5 5 7 7 12 12 5 5 5 7 7 7 9 9 9 4 4 4 8 8 8 24 24 24 4 4 4 6 6 6 24 24 24 5 5 13 13 14 14 5 5 5 11 11 11 14 14 14 5 5 5 11 11 11 13 13 13 4 4 4 25 25 25 26 26 26 5 5 27 27 28 28 4 4 17 17 4 4 15 15 7 7 29 29 30 30 9 9 18 18 9 9 16 16 9 9 40 40 15 15 41 41 18 18 21 21 18 18 18 20 20 20 19 19 19 23 23 23 42 42 42 19 19 19 22 22 22 42 42 42 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 20 20 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 15 15 15 15 17 17 17 17 11 11 11 11 11 11 16 16 16 16 18 18 18 18 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 17 19 6 8 24 6 8 24 6 8 24 10 25 26 10 25 26 10 25 26 15 17 15 17 15 17 31 32 33 31 32 33 31 32 33 11 13 14 11 13 14 11 13 14 16 27 28 16 27 28 16 27 28 1 10 1 10 1 10 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 11 29 30 11 29 30 11 29 30 2 15 2 15 2 15 16 18 16 18 20 40 20 40 1 6 1 6 1 6 2 8 2 8 19 41 19 41 3 19 3 19 20 21 20 21 3 17 3 17 22 23 42 22 23 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 -179.8987 0.1958 -53.9855 178.0505 62.5484 -173.1778 58.8581 -56.644 69.385 -58.5791 -174.0812 57.7767 -64.6748 179.7586 175.5959 53.1443 -62.4222 -67.7384 169.81 54.2435 -31.4032 150.9863 -149.131 33.2585 91.2761 -86.3344 65.3521 -175.0005 -54.748 -172.7257 -53.0784 67.1742 -53.3699 66.2774 -173.47 45.4214 -74.1004 163.4967 172.712 53.1902 -69.2128 -71.0875 169.3907 46.9878 -57.028 -179.2393 64.8532 172.6328 50.4215 -65.4859 57.4233 -64.788 179.3045 141.4162 -41.3068 -94.1899 83.0871 22.6416 -160.0814 175.9967 55.065 -65.175 53.9108 -67.0209 172.7391 -61.8436 177.2247 56.9847 -54.6147 -172.9906 66.7809 65.311 -53.0649 -173.2935 179.9968 61.6209 -58.6076 -55.3865 -177.4727 66.6274 66.9743 -55.1119 -171.0118 -177.937 59.9767 -55.9231 -155.6775 25.1709 -32.5782 148.2703 80.942 -98.2096 0.5188 -178.7767 178.1658 -1.1297 178.7677 -0.8762 1.1213 -178.5226 -135.5616 47.1289 -13.0449 169.6456 101.2636 -76.046 -175.6344 3.5023 3.682 -177.1814 0.3493 -179.8283 -178.9787 0.8437 179.7375 -0.3573 -0.606 179.2991 0.4168 -179.7895 -179.4026 0.3911 179.4804 -0.4179 -0.3168 179.785 62.3351 -62.1057 -179.8896 -117.8788 117.6803 -0.1036 -65.1521 175.0334 54.5025 58.9151 -60.8994 178.5696 176.8873 57.0728 -63.4581 -54.5231 -175.0748 65.1156 -178.5756 60.8727 -58.9369 63.4492 -57.1025 -176.9121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 294 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 49 49 49 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= 18145 NPrTT= 91512 LenC2= 15980 LenP2D= 50563. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 2.58D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00261 0.00300 0.00342 0.00345 0.00411 0.00583 0.00604 0.00653 0.00825 0.01193 0.01328 0.01464 0.01709 0.01819 0.01983 0.02024 0.02088 0.02093 0.02097 0.02100 0.02307 0.02745 0.03300 0.03809 0.03855 0.04093 0.04376 0.04711 0.04808 0.04916 0.05112 0.05140 0.05160 0.05242 0.05298 0.05387 0.05482 0.05486 0.05537 0.05577 0.05580 0.05585 0.05598 0.05606 0.05705 0.05741 0.06395 0.07142 0.07540 0.08363 0.08445 0.09349 0.09634 0.10622 0.10800 0.12834 0.13631 0.13825 0.15393 0.15763 0.15925 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16014 0.16035 0.16043 0.16078 0.16124 0.16368 0.16930 0.17616 0.18312 0.18621 0.20357 0.22807 0.23351 0.24019 0.24534 0.24839 0.24880 0.24987 0.25020 0.25602 0.26357 0.27230 0.27521 0.28171 0.28580 0.28717 0.28903 0.28972 0.29242 0.29313 0.29909 0.30476 0.30530 0.30829 0.31146 0.31723 0.32445 0.32591 0.32640 0.32662 0.32751 0.32834 0.33295 0.33634 0.33667 0.33912 0.33999 0.34014 0.34022 0.34066 0.34100 0.34120 0.34136 0.34139 0.34202 0.34209 0.34238 0.34357 0.34898 0.36657 0.39548 0.41582 0.44263 0.45118 0.45642 0.46819 0.47297 0.50552 0.83042 0.98669 RFO step: Lambda=-2.11822953D-07. 1 2 0.00075410 0.00000050 0.00000059 0.00000036 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 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 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1.90852 1.98160 1.92406 1.88478 1.87668 1.88496 1.94306 1.91725 1.94178 1.87303 1.89269 1.89403 2.12776 2.09371 2.06171 2.10280 2.12992 2.05047 2.11894 2.12584 2.03841 2.14557 2.03290 2.10471 2.02940 2.10804 2.14574 2.00763 2.15103 2.12452 1.94341 1.94389 1.91708 1.94139 1.85673 1.85720 1.93136 1.93037 1.94339 1.88293 1.88069 1.89314 1.94370 1.93048 1.93118 1.89313 1.88061 1.88276 -3.13764 0.00465 -0.86602 3.12770 1.13613 -2.95605 1.03767 -0.95390 1.27726 -1.01221 -3.00378 0.95934 -1.16247 3.07391 3.00551 0.88370 -1.16310 -1.24145 2.91992 0.87312 -0.60437 2.60338 -2.66452 0.54322 1.54580 -1.52965 0.96549 3.03472 -1.16212 3.09833 -1.11563 0.97072 -1.09444 0.97479 3.06114 0.74348 -1.34187 2.83128 3.01939 0.93404 -1.17599 -1.25741 2.94042 0.83039 -0.96507 -3.07734 1.14196 2.97812 0.86586 -1.19803 0.99787 -1.11440 3.10490 2.43917 -0.73150 -1.67332 1.43920 0.34427 -2.82640 -3.10647 1.07072 -1.04677 1.05208 -1.05391 3.11179 -0.97900 -3.08499 1.08071 -0.87668 -2.94891 1.23665 1.22610 -0.84613 -2.94375 -3.05658 1.15437 -0.94325 -0.99035 -3.10255 1.11908 1.13208 -0.98012 -3.04167 -3.12670 1.04429 -1.01726 -2.74536 0.39565 -0.58502 2.55599 1.39757 -1.74461 0.06364 -3.07991 3.14147 -0.00208 3.08075 -0.06444 0.00333 3.14133 -2.29346 0.87692 -0.15226 3.01811 1.86922 -1.24360 -3.07864 0.06355 0.06488 -3.07613 0.00127 -3.14128 3.14098 -0.00157 3.13848 -0.00380 0.00031 3.14122 -0.00153 -3.14013 3.14105 0.00245 -3.13958 0.00276 -0.00105 3.14128 1.08994 -1.08806 -3.14109 -2.04845 2.05673 0.00371 -1.09275 3.10485 0.99852 1.08666 -0.99893 -3.10526 3.10209 1.01651 -1.08982 -0.99975 -3.10635 1.09151 3.10429 0.99770 -1.08763 1.08914 -1.01745 -3.10278 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000016 0.004784 0.000754 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.804491e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 17 17 18 18 19 19 21 21 21 22 22 22 23 23 23 11 16 20 49 5 7 9 12 6 8 24 11 13 14 10 25 26 16 27 28 15 17 11 29 30 31 32 33 34 35 36 37 38 39 16 18 20 40 19 41 20 21 22 23 42 43 44 45 46 47 48 1.2606 1.2702 1.403 0.9907 1.5776 1.5563 1.5472 1.5625 1.5814 1.5449 1.1134 1.5517 1.5645 1.5527 1.5472 1.108 1.1061 1.5276 1.1037 1.1083 1.432 1.408 1.5239 1.1037 1.1088 1.1037 1.1051 1.1025 1.105 1.102 1.1043 1.1052 1.1026 1.104 1.4884 1.4184 1.4142 1.0929 1.4066 1.0963 1.4279 1.5328 1.5524 1.5522 1.1143 1.1049 1.1055 1.1046 1.1047 1.1055 1.1049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 20 5 5 5 7 7 9 4 4 4 6 6 8 5 5 5 11 11 13 4 4 4 10 10 25 5 5 5 16 16 27 4 4 15 7 7 7 11 11 29 1 1 6 4 4 4 31 31 32 6 6 6 34 34 35 6 6 6 37 37 38 9 9 16 2 2 8 9 9 20 15 15 19 18 18 20 3 3 17 19 19 19 22 22 23 21 21 21 43 43 44 21 21 21 46 46 47 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 49 7 9 12 9 12 12 6 8 24 8 24 24 11 13 14 13 14 14 10 25 26 25 26 26 16 27 28 27 28 28 15 17 17 11 29 30 29 30 30 6 10 10 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 16 18 18 8 15 15 20 40 40 19 41 41 20 21 21 17 19 19 22 23 42 23 42 42 43 44 45 44 45 45 46 47 48 47 48 48 110.8646 108.3546 107.0255 114.9745 110.9935 109.4581 106.0102 117.959 110.5825 104.023 112.3092 104.1715 106.5979 110.2389 114.3622 109.4771 106.1237 108.7888 107.667 112.7347 109.2439 110.4172 109.1823 108.2066 106.8781 113.0804 111.9739 110.8363 107.0338 107.4458 106.0968 120.7878 121.4147 117.6939 112.1277 111.0057 109.7739 108.1033 108.6587 107.0051 121.8751 120.9431 117.1593 112.0732 109.2175 112.5827 107.1392 107.9289 107.6641 109.3515 113.5199 110.2267 108.0017 107.5348 108.0111 111.3231 109.8609 111.2521 107.3175 108.4442 108.5176 121.9118 119.9642 118.1239 120.4786 122.0365 117.4849 121.4061 121.8044 116.7892 122.9329 116.4764 120.5907 116.2712 120.7785 122.9501 115.0185 123.25 121.7315 111.3498 111.3733 109.8496 111.2276 106.38 106.4127 110.6576 110.5992 111.3435 107.8886 107.7569 108.4721 111.3625 110.6078 110.6443 108.4708 107.7524 107.8791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 49 49 7 7 7 9 9 9 12 12 12 5 5 5 9 9 9 12 12 12 5 5 7 7 12 12 5 5 5 7 7 7 9 9 9 4 4 4 8 8 8 24 24 24 4 4 4 6 6 6 24 24 24 5 5 13 13 14 14 5 5 5 11 11 11 14 14 14 5 5 5 11 11 11 13 13 13 4 4 4 25 25 25 26 26 26 5 5 27 27 28 28 4 4 17 17 4 4 15 15 7 7 29 29 30 30 9 9 18 18 9 9 16 16 9 9 40 40 15 15 41 41 18 18 21 21 18 18 18 20 20 20 19 19 19 23 23 23 42 42 42 19 19 19 22 22 22 42 42 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 20 20 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 15 15 15 15 17 17 17 17 11 11 11 11 11 11 16 16 16 16 18 18 18 18 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 17 19 6 8 24 6 8 24 6 8 24 10 25 26 10 25 26 10 25 26 15 17 15 17 15 17 31 32 33 31 32 33 31 32 33 11 13 14 11 13 14 11 13 14 16 27 28 16 27 28 16 27 28 1 10 1 10 1 10 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 11 29 30 11 29 30 11 29 30 2 15 2 15 2 15 16 18 16 18 20 40 20 40 1 6 1 6 1 6 2 8 2 8 19 41 19 41 3 19 3 19 20 21 20 21 3 17 3 17 22 23 42 22 23 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 -179.7623 0.2763 -49.5921 179.2302 65.1326 -169.3516 59.4707 -54.6269 73.2078 -57.97 -172.0676 54.9359 -66.6393 176.0973 172.1771 50.6019 -66.6615 -71.1507 167.2741 50.0107 -34.6234 149.1616 -152.6739 31.111 88.5552 -87.6598 55.2382 173.801 -66.6608 177.4449 -63.9924 55.5458 -62.7752 55.7875 175.3257 42.5667 -76.8972 162.2042 172.9582 53.4943 -67.4044 -72.0768 168.4593 47.5606 -55.3262 -176.3443 65.3959 170.6137 49.5955 -68.6642 57.1327 -63.8854 177.8549 139.8585 -41.8548 -95.7923 82.4944 19.8048 -161.9084 -178.0889 61.2419 -60.073 60.1618 -60.5075 178.1776 -56.1937 -176.8629 61.8222 -50.2696 -169.0042 70.8099 70.2551 -48.4795 -168.6654 -175.1486 66.1168 -54.0691 -56.6776 -177.705 64.1991 64.9326 -56.0949 -174.1908 -179.0891 59.8834 -58.2125 -157.25 22.6993 -33.4732 146.476 80.1203 -99.9304 3.6404 -176.4702 179.9925 -0.1181 176.5179 -3.6897 0.19 179.9824 -131.5395 50.1568 -8.8529 172.8435 106.9419 -71.3618 -176.4229 3.6287 3.6857 -176.2627 0.0726 -179.9831 179.9662 -0.0896 179.8204 -0.2175 0.0181 179.9801 -0.0888 -179.922 179.9691 0.136 -179.8824 0.1587 -0.0532 179.9879 62.4177 -62.3631 -180.0 -117.404 117.8152 0.1783 -62.5971 177.9043 57.2219 62.2654 -57.2332 -177.9156 177.7405 58.2418 -62.4406 -57.2801 -177.9795 62.5368 177.8705 57.1712 -62.3126 62.4157 -58.2837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.2121999999998 AuxInfo=1/0/N:22,23,13,14,12,10,7,18,17,8,21,19,15,9,20,16,5,11,6,4,3,2,1/E:(1,2)(3,4)/CRV:8.3,9.3,12.3,13.3,14.3,15.3,16.3,18.3,22.1,23.1/rA:49O1O1OCCCCCC3CC3CCCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s5;s4;s7;s1s6s10;s4;s6;s6;s9;s2s8s15;s9;s15;s18;s3s17s19;s19;s21;s21;s5;s7;s7;s8;s8;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s17;s18;s21;s22;s22;s22;s23;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.115529 0.000000 8.409904 6.330498 0.000000 4.176501 4.192199 4.882397 0.000000 3.604152 3.627946 6.054840 1.560732 0.000000 2.415190 4.870634 7.399563 2.642518 1.555873 0.000000 3.534711 5.597778 4.996130 1.548439 2.514213 3.015639 0.000000 4.901028 2.372738 6.480039 2.537083 1.532347 2.553865 3.880905 0.000000 5.505872 3.637759 3.627175 1.534584 2.505397 3.940199 2.528905 2.934684 0.000000 2.370321 6.489021 6.483679 2.555776 2.964367 2.615676 1.524508 4.397833 3.897799 0.000000 1.210164 6.155254 7.421304 2.994188 2.551740 1.547553 2.520638 3.914285 4.383551 1.512310 0.000000 4.897458 4.669113 5.408179 1.536333 2.599745 3.283505 2.535871 3.053472 2.449734 3.108384 3.701168 0.000000 3.203110 5.356091 8.203717 3.330098 2.596273 1.534936 3.881879 3.027230 4.707778 3.259002 2.461782 3.247350 0.000000 2.730985 5.097975 8.409721 3.936162 2.516597 1.538944 4.278885 3.085541 4.981550 3.873824 2.491683 4.732141 2.506489 0.000000 6.286594 2.365388 4.136399 2.557603 2.842096 4.390781 3.792106 2.560003 1.410659 5.034805 5.201505 3.296559 5.120849 5.136715 0.000000 6.102893 1.216052 5.618891 2.978409 2.528571 3.903811 4.387077 1.512248 2.532606 5.304326 5.080222 3.570058 4.487699 4.383526 1.483100 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2.794866 0.000000 8.262617 4.243246 2.490779 4.444721 5.153721 6.716037 5.233612 5.058754 2.898938 6.733022 7.211758 5.055773 7.583936 7.457829 2.481863 3.812853 2.482511 1.406595 0.000000 7.629380 5.056105 1.402976 3.884990 4.921663 6.382273 4.330357 5.221085 2.461264 5.873881 6.591957 4.511150 7.275055 7.308617 2.811162 4.298272 1.414194 2.407350 1.427885 0.000000 9.739264 5.181492 3.032948 5.977181 6.632367 8.201654 6.728119 6.415882 4.431617 8.242181 8.717551 6.527927 9.072062 8.854743 3.880851 5.043541 3.902275 2.556298 1.532823 2.601789 0.000000 10.082651 5.351282 4.109143 6.706132 7.073320 8.606588 7.426425 6.812334 5.194195 8.896708 9.172047 7.494380 9.623020 9.007947 4.463799 5.407895 4.837370 3.142071 2.547931 3.658452 1.552365 0.000000 10.676581 5.318286 4.114089 6.677819 7.327937 8.904843 7.632916 6.846983 5.197034 9.102341 9.575315 6.927309 9.567801 9.600812 4.464826 5.408834 4.840054 3.141984 2.548170 3.661688 1.552224 2.562061 0.000000 3.707351 3.813437 5.903596 2.140020 1.113369 2.145314 2.733250 2.146857 2.607152 3.329541 2.834288 3.534026 3.529551 2.607697 2.883861 2.747039 3.728942 4.110734 4.934386 4.738064 6.352143 6.591345 7.229250 0.000000 3.636278 5.815452 4.852525 2.187844 2.818242 3.405822 1.108037 4.229411 2.718933 2.179048 2.830724 3.497877 4.608332 4.386637 3.916636 4.597239 2.927432 4.914479 5.071466 4.178730 6.501068 7.015907 7.584102 2.547435 0.000000 4.457894 6.359579 4.617029 2.201525 3.516029 4.082446 1.106102 4.752466 2.864855 2.164899 3.485456 2.710549 4.779993 5.429066 4.283016 5.102019 2.775593 5.251380 5.242625 4.129987 6.676922 7.540523 7.553456 3.751316 1.778450 0.000000 5.107956 2.571074 7.473474 3.543807 2.209266 2.791238 4.742375 1.103675 3.935785 5.057193 4.275033 4.146542 3.276285 2.746962 3.408926 2.130566 5.325994 4.560631 5.829493 6.115795 7.097112 7.295956 7.526214 2.530698 4.929602 5.670526 0.000000 5.366641 2.861764 6.999310 2.863426 2.198469 2.925630 4.276458 1.108341 3.423203 4.635187 4.281833 2.805692 2.837754 3.665727 3.135154 2.139408 4.791369 4.390252 5.553384 5.683207 6.899684 7.463323 7.135936 3.084675 4.823449 4.983763 1.767721 0.000000 2.520644 7.586162 6.931882 3.542802 3.971985 3.537308 2.199190 5.465757 4.746542 1.103736 2.141471 4.143810 4.216369 4.631259 5.979124 6.344976 5.042300 7.158247 7.388817 6.403995 8.856683 9.484880 9.815374 4.139623 2.505167 2.513230 6.056673 5.731416 0.000000 3.052748 6.855094 6.996714 2.866159 3.394467 2.962248 2.187230 4.633451 4.317379 1.108756 2.152405 2.852979 3.061642 4.393695 5.453463 5.638160 4.876620 6.741615 7.144145 6.288781 8.661592 9.451299 9.372324 4.026826 3.095814 2.486187 5.328308 4.579537 1.778588 0.000000 5.779931 4.092853 5.841049 2.226142 2.900121 3.782413 3.525181 2.766897 2.765039 4.134428 4.531589 1.103696 3.616490 5.078035 3.121135 3.123837 3.744891 4.262493 4.990153 4.736930 6.386036 7.350225 6.572291 3.844246 4.371197 3.761016 3.790534 2.195346 5.166952 3.808173 0.000000 5.801571 5.379787 4.910610 2.190790 3.580774 4.416790 2.806435 4.067455 2.663132 3.619463 4.580752 1.105148 4.489384 5.884843 3.655241 4.270888 3.004674 4.620865 4.865249 4.133958 6.267676 7.396585 6.638905 4.315604 3.738936 2.519940 5.144914 3.798131 4.427229 3.273489 1.777189 0.000000 4.647987 5.520245 6.450578 2.231614 2.993499 3.226779 2.787677 3.583887 3.476618 2.827947 3.462514 1.102527 2.893288 4.746057 4.329121 4.404980 4.268133 5.588386 6.145285 5.543090 7.625331 8.571649 8.022465 3.975166 3.849943 2.978270 4.485981 3.140049 3.790512 2.187480 1.784068 1.782236 0.000000 3.090389 6.455163 9.356254 4.416043 3.582760 2.194200 4.672139 4.096996 5.843459 3.687405 2.709186 4.442030 1.105031 2.707093 6.291422 5.608178 6.989236 7.704520 8.630555 8.278156 10.124458 10.632376 10.657553 4.322684 5.265878 5.488639 4.102901 3.880077 4.431170 3.447943 4.673232 5.429177 3.747447 0.000000 3.710712 5.785439 8.081429 3.234878 2.958563 2.244592 3.697019 3.469056 4.678045 3.030727 2.773135 2.815403 1.102016 3.510434 5.257497 4.807719 5.749693 6.652110 7.472604 7.044010 8.973845 9.690654 9.407929 3.966496 4.557845 4.312739 3.932809 3.006239 3.984001 2.476903 3.077349 3.755685 2.018457 1.785559 0.000000 4.243323 4.930772 8.698392 3.861907 2.900408 2.204972 4.699362 2.757175 5.039320 4.263852 3.469134 3.754541 1.104329 2.767502 5.155437 4.236209 6.342851 6.517087 7.595146 7.483167 9.022542 9.535214 9.381352 3.809027 5.323007 5.522050 2.755009 2.303026 5.253502 4.043753 3.587981 4.838255 3.363204 1.782123 1.785097 0.000000 3.004052 5.153501 8.127745 4.141489 2.734931 2.209107 4.365314 3.403354 4.906776 4.166668 2.867002 5.284626 3.498910 1.105191 5.034800 4.429603 6.004615 6.204199 7.129427 7.006827 8.463631 8.468013 9.337585 2.309284 4.130826 5.470467 3.013882 4.193578 4.764757 4.866095 5.550559 6.220429 5.333307 3.756438 4.399294 3.765501 0.000000 2.456543 6.262536 9.359212 4.827921 3.515396 2.188530 4.928496 4.168703 5.962710 4.179864 2.665363 5.596516 2.795657 1.102586 6.239909 5.522250 7.098586 7.542674 8.492542 8.259753 9.905150 10.058117 10.677333 3.586843 4.985853 5.981799 3.772188 4.576611 4.723710 4.605517 5.883986 6.596607 5.291516 2.529162 3.798237 3.190842 1.778369 0.000000 3.839751 4.713811 8.878843 4.444768 2.902379 2.207312 5.090161 2.888692 5.317150 4.793674 3.492277 5.150883 2.715545 1.104003 5.212216 4.190533 6.623863 6.453019 7.589053 7.628233 8.927416 9.039527 9.536577 3.067307 5.201189 6.154662 2.184189 3.334113 5.607656 5.138917 5.123152 6.221728 5.082362 2.970842 3.767839 2.505860 1.792295 1.791008 0.000000 6.140056 5.839125 2.517533 2.818738 4.199195 5.336343 2.619052 5.039334 2.190660 4.102267 5.134261 3.441266 6.183642 6.504773 3.441759 4.733706 1.092885 3.886075 3.443817 2.141852 4.743214 5.704006 5.707696 4.175113 2.648625 2.107322 6.016923 5.407558 4.485073 4.490804 4.133372 2.958552 4.233513 7.070024 5.808482 6.670168 6.329928 7.282641 7.061037 0.000000 8.343042 2.443524 4.652669 4.734461 4.845696 6.384363 5.937749 4.146731 3.437156 7.227452 7.303022 5.300623 7.129876 6.832434 2.144853 2.629746 3.890048 1.096350 2.179465 3.418906 2.774121 3.026092 3.023675 4.685420 5.854873 6.278090 4.643232 4.646255 8.073209 7.595905 4.867299 5.495306 6.335381 8.179613 7.226599 6.845903 6.565338 7.931680 6.655873 4.981867 0.000000 10.168866 6.209508 2.560704 6.454869 7.278056 8.816972 7.003397 7.236446 4.933229 8.547256 9.168952 6.986397 9.715262 9.550597 4.660972 5.949714 4.103449 3.466122 2.179694 2.692009 1.114278 2.151061 2.151379 6.981282 6.742687 6.800986 7.979252 7.709806 9.056419 8.973157 6.969039 6.579060 8.064593 10.752833 9.545390 9.761658 9.137242 10.566312 9.720183 4.740720 3.846385 0.000000 9.899021 4.589903 4.851354 6.605512 6.753352 8.268164 7.485514 6.300571 5.161017 8.883361 8.994264 7.401137 9.247825 8.543146 4.179158 4.852902 5.105683 2.894805 2.828312 4.119213 2.200185 1.104895 2.835660 6.280544 7.107636 7.738969 6.661955 6.965371 9.555324 9.428075 7.142488 7.450921 8.460237 10.249904 9.403606 9.055164 8.019954 9.612845 8.458862 6.078087 2.436735 3.084118 0.000000 11.177001 6.279220 4.792446 7.785508 8.174254 9.709876 8.488813 7.871862 6.261367 9.973432 10.273076 8.520679 10.712200 10.093289 5.528624 6.436851 5.827790 4.168538 3.508366 4.562980 2.199916 1.105527 2.794708 7.693216 8.071614 8.552028 8.333221 8.493668 10.540546 10.519217 8.348265 8.369119 9.607558 11.727387 10.767544 10.601089 9.538512 11.144447 10.101399 6.644936 3.946876 2.477243 1.787006 0.000000 9.632923 5.672866 3.945089 6.573404 6.910366 8.381167 7.101579 6.855088 5.117358 8.553267 8.812808 7.544042 9.530577 8.725373 4.573604 5.575643 4.682020 3.445346 2.796194 3.595666 2.208693 1.104647 3.529871 6.290083 6.546853 7.242607 7.312595 7.617555 9.046116 9.211917 7.543016 7.470219 8.583995 10.489836 9.643855 9.542006 8.085374 9.731597 8.861680 5.450312 3.537185 2.516033 1.784798 1.793405 0.000000 10.673501 5.620308 3.954303 6.524748 7.351540 8.899620 7.467888 6.914856 5.123164 8.916894 9.519856 6.551384 9.435819 9.748874 4.576216 5.578093 4.687530 3.446043 2.797273 3.601957 2.208823 3.530054 1.104666 7.394193 7.554992 7.266419 7.702710 7.060873 9.631712 9.073550 6.193751 6.132288 7.621918 10.534409 9.152851 9.278102 9.586547 10.803188 9.713749 5.457617 3.534392 2.516534 3.855639 3.807441 4.387237 0.000000 11.717458 6.250450 4.797303 7.761087 8.396187 9.975997 8.670857 7.901665 6.263777 10.158087 10.635946 8.024705 10.662298 10.627372 5.529270 6.437264 5.830292 4.168225 3.508607 4.565920 2.199898 2.794313 1.105523 8.248075 8.571998 8.563780 8.535846 8.206152 10.840165 10.448224 7.669654 7.705391 9.119262 11.750153 10.512838 10.462171 10.320683 11.708072 10.549743 6.648506 3.944492 2.478036 3.167658 2.571017 3.807271 1.793403 0.000000 10.525466 4.549332 4.855186 6.574829 7.029012 8.589307 7.697511 6.338757 5.163196 9.096431 9.420053 6.802055 9.187315 9.188894 4.179548 4.853305 5.107579 2.894021 2.827932 4.121555 2.199878 2.835801 1.104877 6.971068 7.689377 7.751262 6.922341 6.598514 9.895254 9.344964 6.304844 6.667491 7.879929 10.276254 9.099587 8.885855 8.966364 10.282672 9.007451 6.080948 2.433080 3.084215 2.662151 3.168776 3.855366 1.784748 1.786879 0.000000 9.351253 6.760009 0.990675 5.796677 6.881553 8.309348 6.007723 7.188152 4.435571 7.539369 8.382162 6.321776 9.222350 9.214854 4.705443 6.167742 3.226854 3.936097 2.552871 1.984901 2.545367 3.601364 3.609371 6.621060 5.756872 5.599970 8.053653 7.637449 7.901289 7.958792 6.563558 5.751885 7.319323 10.208221 8.939844 9.458989 8.833259 10.143556 9.566721 3.495353 4.703724 1.787458 4.484242 4.107342 3.525567 3.539769 4.115068 4.490547 0.000000 0.5226196 0.1487555 0.1300392 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= 270 271 271 271 271 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 18145 NPrTT= 91512 LenC2= 15902 LenP2D= 50151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 2.78D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 270 271 271 272 272 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1001.54322706991 -1001.62179209861 -0.078565028693 -1001.94158933515 -0.319797236538 -1001.97255387582 -0.030964540673 -1002.07033711399 -0.097783238167 -1002.07258986689 -0.002252752905 -1002.07290951646 -0.000319649568 -1002.07302620485 -0.000116688387 -1002.07303424078 -0.000008035937 -1002.07359821341 -0.000563972629 -1002.07360534736 -0.000007133954 -1002.07360203786 0.000003309506 -1002.07360605143 -0.000004013576 -1002.07360617532 -0.000000123883 -1002.07360617915 -0.000000003831 -1002.07360617934 -0.000000000193 -1002.07360617938 -0.000000000034 -1002.07360617941 -0.000000000035 -1002.07360618 18 9.981331874383e+02 -6.397243734643e+03 2.365213909305e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260604 IEndB= 260604 NGot= 402653184 MDV= 402489027 LenX= 402489027 LenY= 402409062 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. -1.36510447e+00 7.44804030e-01 -6.42186769e-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 8 8 8 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 1 1 0.060864503 0.009404603 0.044307324 -0.035498187 -0.070347149 0.005308727 -0.024015088 0.021106842 0.001802490 -0.005075120 0.003655583 0.007938452 -0.003454117 0.001256289 0.002565677 0.000343761 0.002154351 0.011633305 -0.009531368 0.005360506 -0.001602293 0.011121904 -0.004888661 0.001034606 0.010715347 0.005858950 0.001144329 0.003176867 0.013572028 -0.003809025 -0.047822785 -0.006877709 -0.036722559 0.006765688 -0.000310167 -0.008623456 0.003896828 -0.000853794 -0.010371461 0.008280804 -0.002547076 0.001924689 -0.000975810 -0.008700140 0.001392452 0.029533458 0.053969024 -0.004999920 0.000327604 -0.001862133 -0.000550125 -0.004861653 -0.005391770 0.000855561 -0.001473346 0.000264359 0.000136756 0.006633378 -0.001011142 -0.001527114 -0.001531949 0.006457301 -0.000215906 -0.002590414 0.000751447 0.006603821 -0.004381128 -0.000353491 -0.005582796 0.001632050 -0.000107122 -0.007664245 0.000684716 -0.001802507 -0.000232048 0.002745451 -0.001280312 -0.000145691 -0.006035839 0.001937382 -0.001476594 -0.001796320 0.001771836 0.000654439 0.001008471 -0.005187645 0.000130561 -0.001534933 -0.001997418 -0.000666414 -0.002050791 -0.003783817 -0.002210958 -0.003569875 0.004939219 -0.000500371 -0.004638910 0.003956328 -0.003778275 0.004712688 0.001014126 0.002202814 0.006151346 -0.003099811 0.000026987 -0.001912402 -0.005470784 -0.000734407 -0.003690551 0.002206116 0.004794557 0.002081371 0.000675762 -0.001034398 -0.001518661 -0.005853877 -0.002253816 -0.001416543 0.001935522 0.000754808 0.002598710 -0.000093730 -0.000455741 -0.002429708 -0.011254795 0.001316363 0.002493480 -0.004839264 -0.001794990 -0.007032615 0.000241302 0.000530510 0.002567291 0.003390718 0.004049431 0.001149809 0.002699755 -0.005148600 -0.006889877 0.000292083 0.001521241 0.003087003 -0.004537005 0.001690543 0.013155461 0.003579885 -0.002219237 0.070347149 0.012535626 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1002.09255960021 -1002.09261720744 -0.000057607226 -1002.09261783055 -0.000000623112 -1002.09261741539 0.000000415156 -1002.09287181874 -0.000254403343 -1002.09287683826 -0.000005019529 -1002.09287522461 0.000001613657 -1002.09287723618 -0.000002011571 -1002.09287731064 -0.000000074461 -1002.09287731429 -0.000000003646 -1002.09287731462 -0.000000000334 -1002.09287731464 -0.000000000019 -1002.09287731461 0.000000000028 -1002.09287731 13 9.969804102757e+02 -6.342888084115e+03 2.338732087722e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260604 IEndB= 260604 NGot= 402653184 MDV= 402489027 LenX= 402489027 LenY= 402409062 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 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 -18.807303 -18.755966 -18.743831 -9.986252 -9.983600 -9.981763 -9.935359 -9.934206 -9.930933 -9.928790 -9.926912 -9.919798 -9.915343 -9.914495 -9.911632 -9.910652 -9.908947 -9.903214 -9.897619 -9.897123 -9.897091 -9.896988 -9.881773 -0.986333 -0.951486 -0.938065 -0.805818 -0.779758 -0.747077 -0.728352 -0.715676 -0.692098 -0.673261 -0.662792 -0.629081 -0.627561 -0.612919 -0.601761 -0.586657 -0.575552 -0.542194 -0.529640 -0.525042 -0.495013 -0.476567 -0.459447 -0.451784 -0.436735 -0.430596 -0.418786 -0.409275 -0.402365 -0.398926 -0.396350 -0.387481 -0.385175 -0.379769 -0.374357 -0.373849 -0.371478 -0.364540 -0.357670 -0.356665 -0.349053 -0.346958 -0.344066 -0.335989 -0.327586 -0.327113 -0.322490 -0.320946 -0.315737 -0.314456 -0.307116 -0.304424 -0.302552 -0.299357 -0.282902 -0.282523 -0.277314 -0.271877 -0.229929 -0.209508 -0.200068 -0.191920 -0.088624 -0.067826 -0.049230 0.001323 0.011230 0.059108 0.076483 0.080985 0.081843 0.090027 0.092839 0.097419 0.100346 0.103582 0.111263 0.112032 0.118302 0.118886 0.123981 0.125971 0.133553 0.134760 0.137841 0.144219 0.146345 0.147175 0.155618 0.159025 0.161577 0.166494 0.174052 0.176368 0.179342 0.180842 0.184473 0.187485 0.197480 0.202138 0.203249 0.207254 0.209373 0.211953 0.217063 0.221414 0.224179 0.234468 0.242551 0.246314 0.249287 0.264803 0.266218 0.268776 0.279832 0.283746 0.285391 0.291889 0.293925 0.304212 0.310961 0.319019 0.320705 0.325442 0.330678 0.333336 0.336215 0.340068 0.351676 0.353617 0.359609 0.362227 0.367746 0.370703 0.376969 0.388872 0.394746 0.402275 0.404858 0.409986 0.417635 0.427397 0.430392 0.434191 0.438238 0.443971 0.447373 0.458894 0.464673 0.468503 0.478402 0.484960 0.498125 0.501270 0.515400 0.527744 0.529841 0.541303 0.546361 0.549479 0.560376 0.567673 0.574469 0.581620 0.591026 0.601856 0.610724 0.627136 0.642838 0.654284 0.669368 0.676717 0.700830 0.717583 0.732696 0.743201 0.761777 0.776632 0.802557 0.822516 0.829220 0.851555 0.855396 0.869010 0.877031 0.893879 0.904426 0.914530 0.924076 0.926455 0.942006 0.942986 0.954388 0.961813 0.979568 0.983183 0.994484 1.005185 1.025270 1.044538 1.051189 1.069683 1.077642 1.089182 1.094768 1.098313 1.104143 1.115561 1.121768 1.134618 1.140415 1.145069 1.152872 1.160179 1.168351 1.177968 1.192283 1.208788 1.211574 1.224786 1.233575 1.242294 1.277500 1.291196 1.308888 1.336960 1.344906 1.378888 1.419295 1.450917 1.475400 1.491542 1.538322 1.685694 1.716267 1.720819 22.328313 22.474795 22.515789 22.547374 22.580901 22.598989 22.610767 22.614628 22.624532 22.641371 22.652721 22.656022 22.667784 22.677742 22.705217 22.725900 22.731587 22.749103 22.773258 22.818692 41.508016 41.543803 41.568097 29.116526 29.116794 29.117086 15.955432 15.955448 15.955040 15.958635 15.958984 15.953266 15.958457 15.953842 15.957818 15.951543 15.952366 15.952193 15.956842 15.954851 15.953944 15.955861 15.955448 15.956957 15.957079 15.955893 2.576504 2.628718 2.605895 1.457107 1.428511 1.420208 1.390592 1.513625 1.634657 1.584351 1.561869 1.331341 1.351006 1.439156 1.450620 1.506419 1.612614 1.461784 1.404573 1.452439 1.765719 1.270592 1.241911 1.296393 1.023655 1.129994 1.276803 1.572255 1.153251 1.069390 1.128715 1.114530 1.252217 1.715357 1.282410 1.273827 1.289945 1.511852 1.331849 1.275934 1.075517 1.133805 1.583160 1.551934 1.570377 1.399322 1.372803 1.625652 1.347873 1.224079 1.326452 1.250752 1.427090 1.545983 1.486423 1.607760 1.577851 1.499600 1.262846 1.755807 2.293515 2.322708 1.848227 2.047434 1.473231 1.852434 1.532015 1.161350 1.278864 1.204838 1.192342 1.237467 1.241948 1.425983 1.081900 1.180513 1.163266 1.247501 1.359759 1.442006 1.200220 1.316334 1.167365 1.080285 1.281595 1.438952 1.326932 1.333822 1.251610 1.370466 1.437903 1.046946 1.115387 1.043103 1.211756 1.321316 1.178947 1.388557 1.355436 1.281609 1.554155 1.307141 1.472737 1.405739 1.551016 1.478134 1.494205 1.567245 1.489138 1.483656 1.568454 1.589065 1.860234 1.445607 1.555231 1.501282 1.487390 1.846247 1.514907 1.738959 1.646042 1.933294 1.228597 1.545385 1.650742 1.426620 1.876504 1.868899 1.940500 1.731080 1.793651 1.884902 2.049077 2.040746 2.146977 2.231310 2.336552 2.130210 2.113655 2.469691 2.253817 2.045379 1.983700 2.070642 2.043207 1.987362 2.051939 2.029053 2.486415 2.200449 2.308265 2.465999 2.276283 2.328934 2.480266 1.973851 2.003166 1.873869 2.071458 2.137458 1.824796 2.012154 2.164438 2.121113 2.245553 2.314677 2.438366 2.588413 2.390080 2.261646 2.052841 2.312346 2.279248 2.241537 2.337894 2.477693 2.240010 2.341832 2.354091 2.416248 2.478513 2.628925 2.567423 2.684715 2.642098 2.770191 2.652989 2.800587 2.775028 2.892067 2.981460 2.976928 3.089470 2.913997 2.740577 2.818668 2.934558 2.836376 2.863444 2.757708 2.851461 2.891561 2.837605 2.861737 2.675078 2.852768 2.604280 2.792283 2.565473 2.758520 2.661575 2.810840 2.813894 2.773257 2.897192 2.857458 2.928456 2.763631 2.868847 2.607495 2.738110 3.047650 2.855796 2.944901 2.791075 2.774446 2.871368 3.196781 2.835275 3.041478 3.191413 3.256339 3.147482 5.118467 5.160934 5.048233 57.411732 57.413368 57.414998 57.409814 57.407778 57.399139 57.398706 57.409346 57.390749 57.402492 57.398338 57.401543 57.390765 57.385246 57.385535 57.398587 57.406598 57.398497 57.404290 57.389020 105.845769 105.844061 105.842698 9.969804102757D+02 PT8244.900S 2017-10-17T10:31:30.000+02:00 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 O O O 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 H H -0.152208 -0.183578 -0.387284 0.241272 -0.119084 0.210634 -0.492801 -0.624269 0.473518 -0.575278 0.116647 -0.807967 -0.784787 -0.775147 0.066192 -0.043618 -0.557845 -0.598044 0.445596 0.001705 -0.179894 -0.695637 -0.695933 0.220994 0.236948 0.210569 0.255524 0.256566 0.247794 0.240671 0.243261 0.234080 0.213354 0.242678 0.213934 0.245768 0.223043 0.249701 0.211846 0.255064 0.282772 0.130021 0.229223 0.221487 0.232131 0.231502 0.221433 0.229701 0.337745 0.00000 -9.98176 -9.93536 -9.93421 -9.93093 -9.92879 -9.92691 -9.91980 -9.91534 -9.91450 -9.91163 -9.91065 -9.90895 -9.90321 -9.89762 -9.89712 -9.89709 -9.89699 -9.88177 -0.98633 -0.95149 -0.93807 -0.80582 -0.77976 -0.74708 -0.72835 -0.71568 -0.69210 -0.67326 -0.66279 -0.62908 -0.62756 -0.61292 -0.60176 -0.58666 -0.57555 -0.54219 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0.40228 0.40486 0.40999 0.41764 0.42740 0.43039 0.43419 0.43824 0.44397 0.44737 0.45889 0.46467 0.46850 0.47840 0.48496 0.49813 0.50127 0.51540 0.52774 0.52984 0.54130 0.54636 0.54948 0.56038 0.56767 0.57447 0.58162 0.59103 0.60186 0.61072 0.62714 0.64284 0.65428 0.66937 0.67672 0.70083 0.71758 0.73270 0.74320 0.76178 0.77663 0.80256 0.82252 0.82922 0.85156 0.85540 0.86901 0.87703 0.89388 0.90443 0.91453 0.92408 0.92646 0.94201 0.94299 0.95439 0.96181 0.97957 0.98318 0.99448 1.00518 1.02527 1.04454 1.05119 1.06968 1.07764 1.08918 1.09477 1.09831 1.10414 1.11556 1.12177 1.13462 1.14042 1.14507 1.15287 1.16018 1.16835 1.17797 1.19228 1.20879 1.21157 1.22479 1.23357 1.24229 1.27750 1.29120 1.30889 1.33696 1.34491 1.37889 1.41930 1.45092 1.47540 1.49154 1.53832 1.68569 1.71627 1.72082 22.32831 22.47479 22.51579 22.54737 22.58090 22.59899 22.61077 22.61463 22.62453 22.64137 22.65272 22.65602 22.66778 22.67774 22.70522 22.72590 22.73159 22.74910 22.77326 22.81869 41.50802 41.54380 41.56810 1 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0.27300 0.51049 0.26243 0.51051 0.26286 0.51076 0.27299 0.51035 0.26100 0.48234 0.17173 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 O O O 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 H H -0.192493 -0.220820 -0.398140 0.222101 -0.103890 0.191026 -0.474572 -0.624259 0.431963 -0.567353 0.135790 -0.790940 -0.763383 -0.754453 0.101645 -0.041900 -0.549478 -0.588754 0.476916 -0.020663 -0.211302 -0.680489 -0.681500 0.212828 0.233680 0.210421 0.262420 0.250636 0.250349 0.229984 0.238313 0.234579 0.217967 0.238240 0.218554 0.241802 0.218707 0.252134 0.207687 0.258246 0.283845 0.155516 0.228251 0.216231 0.227080 0.226631 0.216250 0.228659 0.345938 0.00000 -1.37012029e+00 8.04442963e-01 -7.26215618e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4825 2.0447 -1.8459 4.4402 -132.3650 -151.6475 -139.9795 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0.000001243 0.000006698 -0.000008925 -0.000006788 0.000004811 0.000004262 0.000011395 -0.000014148 0.000005675 -0.000010376 -0.000018476 -0.000003495 -0.000007897 -0.000017021 0.000010838 0.000010743 -0.000014268 -0.000003364 -0.000010867 0.000007599 -0.000004108 -0.000052153 -0.000001411 0.000003892 288.2121999999998 AuxInfo=1/0/N:22,23,13,14,12,10,7,18,17,8,21,19,15,9,20,16,5,11,6,4,3,2,1/E:(1,2)(3,4)/CRV:8.3,9.3,12.3,13.3,14.3,15.3,16.3,18.3,22.1,23.1/rA:49O1O1OCCCCCC3CC3CCCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s5;s4;s7;s1s6s10;s4;s6;s6;s9;s2s8s15;s9;s15;s18;s3s17s19;s19;s21;s21;s5;s7;s7;s8;s8;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s17;s18;s21;s22;s22;s22;s23;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000182295 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C20H26O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 288.2121999999998 0 1 AuxInfo=1/0/N:22,23,13,14,12,10,7,18,17,8,21,19,15,9,20,16,5,11,6,4,3,2,1/E:(1,2)(3,4)/CRV:8.3,9.3,12.3,13.3,14.3,15.3,16.3,18.3,22.1,23.1/rA:49O1O1OCCCCCC3CC3CCCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s5;s4;s7;s1s6s10;s4;s6;s6;s9;s2s8s15;s9;s15;s18;s3s17s19;s19;s21;s21;s5;s7;s7;s8;s8;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s17;s18;s21;s22;s22;s22;s23;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26140.inp" -scrdir="/scratch/" chk=000182295-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 000182295 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 16 16 16 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 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000254 0.000051 0.112000 0.024726 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.005483e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2005.0827468634 282 656 282 85 85 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2121999999998 AuxInfo=1/0/N:22,23,13,14,12,10,7,18,17,8,21,19,15,9,20,16,5,11,6,4,3,2,1/E:(1,2)(3,4)/CRV:8.3,9.3,12.3,13.3,14.3,15.3,16.3,18.3,22.1,23.1/rA:49O1O1OCCCCCC3CC3CCCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s5;s4;s7;s1s6s10;s4;s6;s6;s9;s2s8s15;s9;s15;s18;s3s17s19;s19;s21;s21;s5;s7;s7;s8;s8;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s17;s18;s21;s22;s22;s22;s23;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.247269 0.000000 8.456763 6.447172 0.000000 4.257743 4.279606 4.950161 0.000000 3.663038 3.715110 6.119963 1.577616 0.000000 2.462263 4.971721 7.490343 2.707186 1.581356 0.000000 3.587189 5.712335 5.063877 1.556333 2.541137 3.057635 0.000000 4.980021 2.432105 6.564313 2.566958 1.544905 2.596575 3.919507 0.000000 5.551525 3.710953 3.691978 1.547239 2.512413 3.985684 2.557640 2.954808 0.000000 2.426316 6.591268 6.584302 2.584044 2.975149 2.624677 1.547223 4.421484 3.942575 0.000000 1.260592 6.257277 7.483882 3.039751 2.570248 1.551701 2.548046 3.950649 4.412363 1.523929 0.000000 5.067025 4.738469 5.491618 1.562510 2.647993 3.418617 2.546323 3.107401 2.483740 3.162731 3.814713 0.000000 3.280549 5.472990 8.393798 3.445559 2.643760 1.564506 3.955990 3.092622 4.827143 3.279797 2.490749 3.449293 0.000000 2.780339 5.183747 8.466616 4.003394 2.559059 1.552658 4.342961 3.128863 5.010416 3.916177 2.523981 4.868644 2.516513 0.000000 6.358565 2.415473 4.210364 2.590896 2.872985 4.450752 3.854053 2.578282 1.431992 5.098905 5.253328 3.320594 5.234897 5.178973 0.000000 6.187581 1.270183 5.698518 3.012605 2.563299 3.962543 4.445478 1.527570 2.553310 5.354805 5.133242 3.597737 4.577229 4.434206 1.488423 0.000000 6.322454 4.845389 2.376228 2.578298 3.789020 5.146929 2.936636 4.362102 1.408047 4.473553 5.254545 3.302699 6.019637 6.207547 2.430505 3.815276 0.000000 7.659933 2.837141 3.725325 3.890505 4.261814 5.840678 4.990761 3.869832 2.468068 6.358421 6.591301 4.521568 6.646816 6.466754 1.418392 2.493504 2.794866 0.000000 8.262616 4.243246 2.490779 4.444721 5.153721 6.716036 5.233611 5.058754 2.898937 6.733021 7.211758 5.055772 7.583936 7.457829 2.481863 3.812853 2.482512 1.406595 0.000000 7.629380 5.056106 1.402975 3.884991 4.921663 6.382274 4.330357 5.221086 2.461264 5.873881 6.591957 4.511150 7.275055 7.308617 2.811163 4.298273 1.414194 2.407350 1.427885 0.000000 9.739264 5.181492 3.032948 5.977181 6.632367 8.201654 6.728119 6.415882 4.431616 8.242180 8.717551 6.527927 9.072061 8.854742 3.880851 5.043541 3.902275 2.556298 1.532823 2.601788 0.000000 10.082651 5.351282 4.109143 6.706133 7.073320 8.606589 7.426425 6.812334 5.194194 8.896707 9.172047 7.494380 9.623020 9.007947 4.463799 5.407895 4.837370 3.142071 2.547931 3.658451 1.552365 0.000000 10.676581 5.318286 4.114089 6.677820 7.327936 8.904844 7.632916 6.846983 5.197034 9.102341 9.575315 6.927308 9.567801 9.600812 4.464827 5.408835 4.840055 3.141984 2.548171 3.661688 1.552224 2.562061 0.000000 3.707350 3.813437 5.903596 2.140021 1.113370 2.145314 2.733249 2.146857 2.607152 3.329540 2.834288 3.534026 3.529551 2.607697 2.883861 2.747039 3.728942 4.110734 4.934386 4.738064 6.352142 6.591345 7.229251 0.000000 3.636278 5.815451 4.852525 2.187845 2.818242 3.405822 1.108037 4.229411 2.718933 2.179048 2.830724 3.497877 4.608332 4.386637 3.916635 4.597239 2.927432 4.914479 5.071465 4.178730 6.501067 7.015907 7.584102 2.547434 0.000000 4.457894 6.359579 4.617029 2.201525 3.516029 4.082446 1.106102 4.752466 2.864856 2.164899 3.485456 2.710550 4.779994 5.429066 4.283016 5.102019 2.775593 5.251380 5.242625 4.129987 6.676921 7.540523 7.553456 3.751316 1.778450 0.000000 5.107955 2.571074 7.473474 3.543807 2.209265 2.791238 4.742375 1.103674 3.935785 5.057192 4.275033 4.146542 3.276284 2.746962 3.408925 2.130566 5.325994 4.560631 5.829492 6.115795 7.097111 7.295956 7.526215 2.530698 4.929601 5.670525 0.000000 5.366641 2.861763 6.999309 2.863425 2.198469 2.925630 4.276458 1.108341 3.423203 4.635187 4.281833 2.805693 2.837754 3.665727 3.135153 2.139408 4.791369 4.390251 5.553383 5.683207 6.899683 7.463322 7.135936 3.084675 4.823449 4.983763 1.767720 0.000000 2.520644 7.586161 6.931881 3.542802 3.971985 3.537307 2.199190 5.465757 4.746542 1.103736 2.141472 4.143810 4.216369 4.631259 5.979124 6.344976 5.042299 7.158247 7.388816 6.403995 8.856682 9.484880 9.815374 4.139623 2.505167 2.513230 6.056673 5.731415 0.000000 3.052748 6.855094 6.996714 2.866159 3.394467 2.962247 2.187230 4.633450 4.317379 1.108756 2.152405 2.852980 3.061642 4.393694 5.453462 5.638160 4.876620 6.741615 7.144144 6.288781 8.661592 9.451299 9.372324 4.026826 3.095814 2.486188 5.328307 4.579537 1.778588 0.000000 5.779930 4.092853 5.841049 2.226142 2.900120 3.782413 3.525182 2.766897 2.765039 4.134428 4.531589 1.103696 3.616490 5.078035 3.121134 3.123837 3.744891 4.262493 4.990153 4.736931 6.386035 7.350225 6.572292 3.844246 4.371197 3.761017 3.790533 2.195345 5.166952 3.808172 0.000000 5.801571 5.379787 4.910610 2.190790 3.580774 4.416791 2.806436 4.067456 2.663132 3.619463 4.580752 1.105148 4.489384 5.884844 3.655240 4.270888 3.004674 4.620865 4.865249 4.133958 6.267675 7.396585 6.638905 4.315604 3.738937 2.519940 5.144914 3.798132 4.427229 3.273489 1.777189 0.000000 4.647986 5.520245 6.450578 2.231613 2.993498 3.226778 2.787677 3.583886 3.476618 2.827946 3.462513 1.102527 2.893288 4.746056 4.329120 4.404980 4.268133 5.588386 6.145284 5.543090 7.625331 8.571649 8.022465 3.975165 3.849943 2.978270 4.485980 3.140048 3.790512 2.187480 1.784067 1.782237 0.000000 3.090389 6.455163 9.356254 4.416043 3.582760 2.194200 4.672139 4.096996 5.843460 3.687405 2.709185 4.442031 1.105032 2.707093 6.291421 5.608178 6.989236 7.704520 8.630554 8.278157 10.124457 10.632376 10.657553 4.322683 5.265878 5.488639 4.102900 3.880078 4.431170 3.447943 4.673232 5.429177 3.747447 0.000000 3.710712 5.785438 8.081428 3.234877 2.958562 2.244592 3.697019 3.469055 4.678045 3.030726 2.773134 2.815403 1.102017 3.510433 5.257496 4.807719 5.749692 6.652110 7.472603 7.044010 8.973844 9.690653 9.407929 3.966495 4.557845 4.312739 3.932808 3.006239 3.984000 2.476902 3.077349 3.755685 2.018456 1.785560 0.000000 4.243324 4.930771 8.698392 3.861907 2.900408 2.204973 4.699363 2.757175 5.039320 4.263852 3.469134 3.754541 1.104330 2.767502 5.155436 4.236208 6.342851 6.517087 7.595146 7.483167 9.022542 9.535213 9.381352 3.809027 5.323008 5.522050 2.755008 2.303026 5.253503 4.043753 3.587981 4.838255 3.363204 1.782124 1.785098 0.000000 3.004052 5.153501 8.127744 4.141489 2.734931 2.209107 4.365314 3.403353 4.906776 4.166668 2.867002 5.284627 3.498909 1.105191 5.034799 4.429603 6.004615 6.204199 7.129426 7.006827 8.463631 8.468013 9.337585 2.309284 4.130826 5.470467 3.013881 4.193577 4.764756 4.866095 5.550558 6.220430 5.333306 3.756437 4.399293 3.765501 0.000000 2.456543 6.262535 9.359211 4.827920 3.515396 2.188529 4.928496 4.168702 5.962709 4.179864 2.665363 5.596516 2.795657 1.102585 6.239908 5.522249 7.098586 7.542674 8.492541 8.259752 9.905149 10.058117 10.677333 3.586843 4.985852 5.981798 3.772187 4.576611 4.723710 4.605517 5.883985 6.596607 5.291515 2.529162 3.798237 3.190843 1.778369 0.000000 3.839750 4.713811 8.878843 4.444768 2.902379 2.207312 5.090160 2.888692 5.317151 4.793674 3.492277 5.150883 2.715545 1.104002 5.212216 4.190533 6.623863 6.453019 7.589053 7.628234 8.927416 9.039527 9.536577 3.067307 5.201189 6.154662 2.184189 3.334113 5.607655 5.138916 5.123152 6.221729 5.082361 2.970841 3.767838 2.505860 1.792295 1.791007 0.000000 6.140056 5.839125 2.517533 2.818738 4.199195 5.336343 2.619052 5.039334 2.190659 4.102267 5.134260 3.441266 6.183642 6.504773 3.441758 4.733706 1.092884 3.886074 3.443816 2.141852 4.743214 5.704006 5.707696 4.175113 2.648625 2.107322 6.016922 5.407557 4.485073 4.490804 4.133372 2.958552 4.233513 7.070024 5.808481 6.670168 6.329927 7.282641 7.061036 0.000000 8.343042 2.443524 4.652668 4.734461 4.845696 6.384363 5.937749 4.146731 3.437155 7.227452 7.303021 5.300623 7.129876 6.832434 2.144854 2.629746 3.890049 1.096350 2.179464 3.418906 2.774120 3.026092 3.023675 4.685420 5.854873 6.278090 4.643233 4.646255 8.073209 7.595904 4.867299 5.495306 6.335381 8.179613 7.226599 6.845903 6.565338 7.931680 6.655874 4.981867 0.000000 10.168866 6.209508 2.560704 6.454869 7.278055 8.816972 7.003397 7.236447 4.933228 8.547255 9.168952 6.986396 9.715262 9.550597 4.660973 5.949714 4.103449 3.466122 2.179694 2.692008 1.114278 2.151061 2.151379 6.981282 6.742687 6.800986 7.979252 7.709805 9.056418 8.973156 6.969039 6.579060 8.064592 10.752833 9.545389 9.761658 9.137242 10.566311 9.720183 4.740720 3.846384 0.000000 9.899021 4.589903 4.851354 6.605513 6.753352 8.268165 7.485514 6.300572 5.161017 8.883361 8.994265 7.401137 9.247826 8.543147 4.179159 4.852903 5.105684 2.894806 2.828313 4.119213 2.200185 1.104895 2.835659 6.280544 7.107636 7.738969 6.661956 6.965371 9.555324 9.428075 7.142488 7.450922 8.460237 10.249904 9.403606 9.055164 8.019955 9.612845 8.458863 6.078087 2.436735 3.084118 0.000000 11.177001 6.279221 4.792446 7.785509 8.174254 9.709876 8.488813 7.871863 6.261367 9.973432 10.273076 8.520679 10.712200 10.093290 5.528625 6.436851 5.827791 4.168538 3.508367 4.562980 2.199916 1.105527 2.794707 7.693216 8.071614 8.552028 8.333221 8.493668 10.540545 10.519217 8.348265 8.369119 9.607558 11.727387 10.767544 10.601089 9.538512 11.144447 10.101399 6.644936 3.946876 2.477243 1.787006 0.000000 9.632923 5.672867 3.945089 6.573404 6.910366 8.381167 7.101579 6.855088 5.117358 8.553267 8.812808 7.544042 9.530577 8.725373 4.573604 5.575643 4.682021 3.445346 2.796195 3.595666 2.208693 1.104647 3.529871 6.290083 6.546852 7.242607 7.312596 7.617554 9.046116 9.211918 7.543016 7.470220 8.583995 10.489836 9.643855 9.542006 8.085374 9.731597 8.861680 5.450312 3.537185 2.516032 1.784799 1.793405 0.000000 10.673501 5.620308 3.954303 6.524748 7.351539 8.899621 7.467888 6.914856 5.123163 8.916894 9.519856 6.551384 9.435819 9.748874 4.576216 5.578093 4.687530 3.446042 2.797273 3.601957 2.208823 3.530053 1.104666 7.394193 7.554991 7.266419 7.702710 7.060872 9.631712 9.073550 6.193751 6.132287 7.621918 10.534409 9.152850 9.278102 9.586547 10.803187 9.713749 5.457617 3.534392 2.516534 3.855638 3.807440 4.387237 0.000000 11.717458 6.250449 4.797303 7.761087 8.396186 9.975997 8.670856 7.901665 6.263776 10.158086 10.635945 8.024705 10.662298 10.627371 5.529270 6.437264 5.830293 4.168225 3.508607 4.565920 2.199898 2.794313 1.105522 8.248075 8.571997 8.563779 8.535846 8.206151 10.840164 10.448224 7.669653 7.705390 9.119262 11.750153 10.512837 10.462171 10.320682 11.708071 10.549743 6.648506 3.944492 2.478037 3.167657 2.571017 3.807272 1.793403 0.000000 10.525466 4.549332 4.855186 6.574829 7.029012 8.589308 7.697511 6.338757 5.163196 9.096430 9.420053 6.802054 9.187315 9.188895 4.179549 4.853305 5.107579 2.894021 2.827932 4.121555 2.199878 2.835801 1.104876 6.971069 7.689377 7.751263 6.922342 6.598514 9.895254 9.344963 6.304844 6.667490 7.879929 10.276254 9.099586 8.885855 8.966364 10.282671 9.007451 6.080948 2.433080 3.084215 2.662151 3.168776 3.855367 1.784747 1.786879 0.000000 9.351253 6.760009 0.990676 5.796678 6.881553 8.309348 6.007723 7.188153 4.435571 7.539369 8.382162 6.321776 9.222351 9.214855 4.705444 6.167743 3.226854 3.936097 2.552872 1.984901 2.545367 3.601364 3.609372 6.621060 5.756872 5.599971 8.053653 7.637449 7.901288 7.958793 6.563559 5.751885 7.319323 10.208222 8.939844 9.458989 8.833259 10.143556 9.566722 3.495353 4.703724 1.787458 4.484242 4.107342 3.525567 3.539769 4.115067 4.490547 0.000000 C20H26O3 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 0 288.2121999999998 AuxInfo=1/0/N:22,23,13,14,12,10,7,18,17,8,21,19,15,9,20,16,5,11,6,4,3,2,1/E:(1,2)(3,4)/CRV:8.3,9.3,12.3,13.3,14.3,15.3,16.3,18.3,22.1,23.1/rA:49O1O1OCCCCCC3CC3CCCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s5;s4;s7;s1s6s10;s4;s6;s6;s9;s2s8s15;s9;s15;s18;s3s17s19;s19;s21;s21;s5;s7;s7;s8;s8;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s17;s18;s21;s22;s22;s22;s23;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5226196 0.1487556 0.1300392 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= 18145 NPrTT= 91512 LenC2= 15902 LenP2D= 50151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 2.78D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 271 271 271 272 272 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1001.57573374835 -1001.59528033863 -0.019546590286 -1001.90698454516 -0.311704206533 -1001.98557951304 -0.078594967880 -1002.08821497582 -0.102635462771 -1002.09172237853 -0.003507402719 -1002.09248919025 -0.000766811716 -1002.09267311462 -0.000183924371 -1002.09269853159 -0.000025416964 -1002.09285925942 -0.000160727837 -1002.09286500658 -0.000005747158 -1002.09285972889 0.000005277695 -1002.09286664940 -0.000006920516 -1002.09286689587 -0.000000246471 -1002.09286690143 -0.000000005562 -1002.09286690163 -0.000000000195 -1002.09286690170 -0.000000000070 -1002.09286690174 -0.000000000039 -1002.09286690 18 9.969805094912e+02 -6.342888271001e+03 2.338732147744e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 261076 IEndB= 261076 NGot= 402653184 MDV= 402488555 LenX= 402488555 LenY= 402408590 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652408 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 5.09D+02 1.47D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 1.98D+02 2.73D+00. 147 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 2.32D-01 3.27D-02. 147 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 1.02D-04 8.12D-04. 81 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 9.03D-09 7.27D-06. 6 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 8.93D-13 8.63D-08. 2 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 1.11D-15 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 677 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.472 8.726 225.008 3.078 0.226 157.900 451.179 29.975 494.083 3.735 7.206 273.986 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9712.900S 2017-10-17T11:12:13.000+02:00 -18.80730 -18.75597 -18.74383 -9.98625 -9.98360 -9.98176 -9.93536 -9.93421 -9.93094 -9.92879 -9.92691 -9.91980 -9.91534 -9.91449 -9.91163 -9.91065 -9.90894 -9.90321 -9.89762 -9.89713 -9.89709 -9.89699 -9.88177 -0.98633 -0.95149 -0.93807 -0.80582 -0.77976 -0.74708 -0.72835 -0.71568 -0.69210 -0.67326 -0.66279 -0.62908 -0.62756 -0.61292 -0.60176 -0.58666 -0.57555 -0.54219 -0.52964 -0.52504 -0.49501 -0.47657 -0.45945 -0.45178 -0.43673 -0.43059 -0.41879 -0.40927 -0.40236 -0.39893 -0.39635 -0.38748 -0.38517 -0.37977 -0.37436 -0.37385 -0.37148 -0.36454 -0.35767 -0.35667 -0.34905 -0.34696 -0.34407 -0.33599 -0.32759 -0.32711 -0.32249 -0.32095 -0.31574 -0.31446 -0.30712 -0.30442 -0.30255 -0.29936 -0.28290 -0.28252 -0.27731 -0.27188 -0.22993 -0.20951 -0.20007 -0.19192 -0.08862 -0.06782 -0.04923 0.00132 0.01123 0.05911 0.07648 0.08099 0.08185 0.09003 0.09284 0.09742 0.10034 0.10358 0.11126 0.11203 0.11830 0.11888 0.12398 0.12597 0.13355 0.13477 0.13784 0.14422 0.14635 0.14718 0.15562 0.15903 0.16158 0.16650 0.17405 0.17637 0.17934 0.18084 0.18447 0.18748 0.19749 0.20214 0.20325 0.20726 0.20937 0.21195 0.21706 0.22141 0.22418 0.23447 0.24255 0.24632 0.24929 0.26481 0.26622 0.26878 0.27983 0.28374 0.28539 0.29190 0.29392 0.30421 0.31097 0.31902 0.32071 0.32545 0.33068 0.33334 0.33622 0.34007 0.35168 0.35362 0.35961 0.36224 0.36775 0.37071 0.37697 0.38886 0.39475 0.40227 0.40485 0.40999 0.41763 0.42740 0.43040 0.43420 0.43823 0.44397 0.44738 0.45890 0.46468 0.46852 0.47840 0.48497 0.49812 0.50128 0.51540 0.52775 0.52985 0.54132 0.54637 0.54948 0.56038 0.56768 0.57448 0.58162 0.59104 0.60186 0.61072 0.62716 0.64284 0.65429 0.66937 0.67671 0.70083 0.71758 0.73268 0.74321 0.76177 0.77663 0.80257 0.82252 0.82922 0.85156 0.85539 0.86901 0.87703 0.89388 0.90443 0.91454 0.92408 0.92646 0.94200 0.94299 0.95439 0.96181 0.97956 0.98319 0.99448 1.00519 1.02528 1.04454 1.05119 1.06968 1.07764 1.08918 1.09477 1.09831 1.10414 1.11556 1.12177 1.13462 1.14042 1.14507 1.15287 1.16018 1.16836 1.17797 1.19228 1.20879 1.21157 1.22479 1.23357 1.24230 1.27750 1.29120 1.30889 1.33696 1.34490 1.37888 1.41930 1.45091 1.47540 1.49154 1.53832 1.68569 1.71626 1.72081 22.32831 22.47480 22.51579 22.54738 22.58090 22.59899 22.61077 22.61463 22.62453 22.64137 22.65272 22.65602 22.66778 22.67774 22.70522 22.72590 22.73159 22.74910 22.77326 22.81869 41.50802 41.54380 41.56809 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 O O O 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 H H -0.192510 -0.220828 -0.398143 0.222089 -0.103886 0.190900 -0.474586 -0.624139 0.431995 -0.567222 0.135847 -0.790992 -0.763371 -0.754439 0.101635 -0.041868 -0.549494 -0.588703 0.476886 -0.020659 -0.211332 -0.680471 -0.681473 0.212815 0.233663 0.210422 0.262407 0.250616 0.250329 0.229928 0.238329 0.234599 0.217969 0.238230 0.218553 0.241788 0.218705 0.252135 0.207687 0.258240 0.283834 0.155519 0.228247 0.216229 0.227074 0.226625 0.216239 0.228645 0.345937 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O C C C C C C C C C C C C C C C C C C C C -0.192510 -0.220828 -0.052206 0.222089 0.108928 0.190900 -0.030501 -0.111115 0.431995 -0.086965 0.135847 -0.100095 -0.064799 -0.075912 0.101635 -0.041868 -0.291253 -0.304869 0.476886 -0.020659 -0.055813 -0.008921 -0.009964 0.00000 -1.36504012e+00 -8.19220526e-01 7.19065576e-01 2.93471512e+02 8.72564504e+00 2.25007961e+02 3.07826441e+00 2.25904005e-01 1.57900219e+02 -6.1909 -0.0004 0.0004 0.0008 8.5938 10.6310 13.4977 35.1598 39.9437 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.4426 34.7635 39.9271 51.7032 89.1191 105.6723 123.6681 134.9539 152.9073 185.7334 199.6088 207.8950 217.4301 233.2076 244.9615 246.4410 256.6785 260.0176 263.5960 280.3891 292.7109 294.6901 318.5689 335.5868 344.7035 357.8721 388.5077 400.9345 415.2553 431.7085 447.1792 472.0977 484.4506 489.4007 518.0959 534.2956 547.8117 587.2228 601.6457 638.0140 648.6997 687.6155 696.6152 712.7108 721.0834 749.0080 762.1801 798.7337 838.5555 868.7206 887.4874 888.3509 914.8846 916.1543 931.7987 936.6249 947.6581 956.1885 960.6645 970.4724 988.4068 1016.5897 1021.1416 1056.1750 1059.4973 1080.5310 1095.9421 1104.0403 1115.4594 1121.0809 1134.3435 1139.7411 1149.7218 1175.5975 1179.0648 1192.2957 1206.1667 1218.1739 1228.8103 1241.2441 1260.5646 1268.1772 1277.3947 1290.8477 1307.1459 1310.6983 1338.2850 1340.7702 1346.6816 1351.7551 1376.6341 1381.2379 1392.5656 1399.2417 1400.7983 1401.6710 1422.3592 1441.0989 1450.0190 1461.8291 1466.1474 1467.4985 1468.7263 1468.9401 1479.4873 1480.0927 1481.5909 1483.2094 1490.9978 1494.2896 1495.4511 1561.1659 1569.3072 1616.8467 1632.4486 2908.9342 2943.7865 2980.1814 2982.5650 2983.0525 2985.3283 2988.1945 2988.9939 2990.1533 2993.5797 3043.8678 3064.4915 3069.1042 3076.3387 3076.7532 3079.3896 3081.4337 3082.8060 3083.7210 3087.4313 3089.9893 3100.9629 3102.1325 3132.8793 3167.9635 3548.4505 2.9589 4.2764 5.7635 4.3888 4.8427 3.4438 3.5980 2.2448 1.2951 3.4310 2.3053 1.6323 1.0569 1.8307 1.7126 1.0928 2.5901 3.5563 2.9810 2.5475 2.6217 3.2399 2.6756 3.8187 3.5782 4.1529 3.7094 1.1466 2.6586 3.3040 3.3611 2.6848 3.6157 3.4442 2.7192 3.6043 3.7924 3.1376 3.8632 4.7915 4.5938 3.9203 5.5052 3.3290 4.2761 3.7090 2.9812 2.4013 2.2395 2.7243 1.7043 2.2854 1.2002 1.9377 1.8741 1.4850 1.5828 1.4784 1.7207 2.2578 2.1788 1.6340 1.8734 1.9896 2.0693 2.1051 2.1860 2.3787 2.4242 2.6745 2.2155 1.6787 1.6086 1.8103 2.2213 2.2694 1.9441 1.9661 4.1155 2.1750 1.3347 1.8174 1.3789 1.7116 2.7939 1.5429 1.4836 1.5976 1.4830 1.3865 1.1850 1.1900 1.2003 1.3385 1.3421 2.2078 4.7106 1.0924 1.0822 1.0476 1.0444 1.1096 1.0502 1.0598 1.0954 1.0530 1.0594 1.3132 1.1848 1.4029 1.1500 7.4199 9.9537 9.7201 7.4434 1.0814 1.0823 1.0350 1.0606 1.0356 1.0612 1.0497 1.0439 1.0384 1.0426 1.1009 1.0943 1.0967 1.1005 1.0991 1.0989 1.1001 1.1005 1.0994 1.0998 1.0995 1.0986 1.0971 1.0905 1.0906 1.0651 0.0001 0.0030 0.0054 0.0069 0.0227 0.0227 0.0324 0.0241 0.0178 0.0697 0.0541 0.0416 0.0294 0.0587 0.0605 0.0391 0.1005 0.1417 0.1220 0.1180 0.1323 0.1658 0.1600 0.2534 0.2505 0.3134 0.3299 0.1086 0.2701 0.3628 0.3960 0.3525 0.5000 0.4860 0.4300 0.6062 0.6705 0.6375 0.8239 1.1492 1.1390 1.0921 1.5740 0.9963 1.3100 1.2260 1.0204 0.9026 0.9278 1.2113 0.7909 1.0626 0.5919 0.9582 0.9587 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