Gaussian 09 GINC-KIMIK2076 CBGUSER 000213490 EM64L-G09RevD.01 17-Nov-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 284.22349999999983 0 1 AuxInfo=1/0/N:23,18,19,12,9,13,11,20,15,14,16,17,22,8,21,3,10,4,5,6,7,2,1/CRV:9.3,11.3,13.3,15.3,22.1,23.1/rA:53O1O1CCCCCCCCCCCCC3C3CCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s6;s3;s7;s4;s8s9;s10s11;s6;s5;s7s15;s8;s6;s7;s14;s1s17s20;s2s10;s22;s3;s4;s5;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8307.inp" -scrdir="/scratch/" chk=000213490.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 000213490 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 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 1 1 1 1 1 1 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 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 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 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 R56 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 17 17 17 18 18 18 19 19 19 20 20 20 22 23 23 23 21 22 4 5 9 24 7 11 25 6 15 26 8 14 18 10 16 19 12 17 27 12 28 29 13 22 30 13 31 32 33 34 35 36 20 37 38 16 39 40 21 41 42 43 44 45 46 47 48 21 49 50 23 51 52 53 1.2112 1.2108 1.5317 1.5603 1.5336 1.1216 1.5671 1.5339 1.1212 1.5619 1.5106 1.1252 1.5644 1.553 1.5338 1.5599 1.5082 1.5398 1.5396 1.536 1.1214 1.5352 1.1062 1.1058 1.5546 1.5198 1.1145 1.5488 1.1003 1.1026 1.1065 1.1066 1.1074 1.1006 1.5291 1.1077 1.108 1.3386 1.0912 1.0889 1.5123 1.1089 1.1099 1.097 1.0962 1.0939 1.097 1.0947 1.0979 1.5141 1.1104 1.1104 1.5051 1.098 1.0999 1.0997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 4 4 4 5 5 9 3 3 3 7 7 11 3 3 3 6 6 15 5 5 5 8 8 14 4 4 4 10 10 16 6 6 6 12 12 17 3 3 3 12 12 28 7 7 7 13 13 22 4 4 4 13 13 31 8 8 8 9 9 33 10 10 10 11 11 35 6 6 6 20 20 37 5 5 16 7 7 15 8 8 8 21 21 41 6 6 6 43 43 44 7 7 7 46 46 47 14 14 14 21 21 49 1 1 17 2 2 10 22 22 22 51 51 52 3 3 3 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 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 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 5 9 24 9 24 24 7 11 25 11 25 25 6 15 26 15 26 26 8 14 18 14 18 18 10 16 19 16 19 19 12 17 27 17 27 27 12 28 29 28 29 29 13 22 30 22 30 30 13 31 32 31 32 32 9 33 34 33 34 34 11 35 36 35 36 36 20 37 38 37 38 38 16 39 39 15 40 40 21 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 21 49 50 49 50 50 17 20 20 10 23 23 51 52 53 52 53 53 106.661 114.3862 108.9345 109.9998 108.7965 107.9501 108.7031 121.5018 107.5947 103.4781 108.1794 106.7744 109.8968 112.6039 107.2292 114.3357 107.1601 105.1123 106.943 109.6436 110.3078 107.062 112.8654 109.9054 100.4493 108.2536 113.5745 117.5519 110.0232 107.1037 112.7573 111.3385 107.1268 110.5964 107.3152 107.4167 109.8294 110.0233 110.7734 109.9892 110.4671 105.6879 103.979 113.2013 109.065 112.6436 109.3757 108.4513 103.7101 112.0958 111.7227 111.785 111.1265 106.5177 111.2017 109.7536 110.2853 109.7305 109.9787 105.7467 107.5648 110.354 110.4494 110.825 111.3065 106.3735 113.1366 109.6874 109.7343 109.329 109.03 105.6484 124.568 114.5568 120.7683 121.2203 116.0377 122.6099 111.8229 110.809 110.349 108.9629 109.4957 105.178 111.3976 111.0439 112.0978 107.0951 107.3723 107.5907 111.6673 111.6823 111.0911 107.2922 107.4833 107.3932 113.1338 110.0829 110.4373 109.4202 108.3006 105.1431 121.611 121.4078 116.9451 123.0697 121.4195 115.4997 110.8748 112.5236 111.0401 107.5077 106.6566 107.9818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 5 5 5 9 9 9 24 24 24 4 4 4 9 9 9 24 24 24 4 4 4 5 5 5 24 24 24 3 3 3 11 11 11 25 25 25 3 3 3 7 7 7 25 25 25 3 3 3 15 15 15 26 26 26 3 3 6 6 26 26 5 5 5 14 14 14 18 18 18 5 5 5 8 8 8 18 18 18 5 5 5 8 8 8 14 14 14 4 4 4 16 16 16 19 19 19 4 4 10 10 19 19 4 4 4 10 10 10 16 16 16 6 6 6 17 17 17 27 27 27 6 6 6 12 12 12 27 27 27 3 3 3 28 28 28 29 29 29 7 7 7 22 22 22 30 30 30 7 7 13 13 30 30 4 4 4 31 31 31 32 32 32 6 6 6 37 37 37 38 38 38 5 5 39 39 8 8 41 41 42 42 14 14 49 49 50 50 2 2 2 10 10 10 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 20 20 20 20 20 20 22 22 22 22 22 22 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 13 13 13 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 16 16 16 16 21 21 21 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 7 11 25 7 11 25 7 11 25 6 15 26 6 15 26 6 15 26 12 28 29 12 28 29 12 28 29 10 16 19 10 16 19 10 16 19 13 31 32 13 31 32 13 31 32 8 14 18 8 14 18 8 14 18 16 39 16 39 16 39 12 17 27 12 17 27 12 17 27 20 37 38 20 37 38 20 37 38 43 44 45 43 44 45 43 44 45 13 22 30 13 22 30 13 22 30 15 40 15 40 15 40 46 47 48 46 47 48 46 47 48 9 33 34 9 33 34 9 33 34 21 41 42 21 41 42 21 41 42 8 33 34 8 33 34 8 33 34 11 35 36 11 35 36 11 35 36 2 23 2 23 2 23 10 35 36 10 35 36 10 35 36 21 49 50 21 49 50 21 49 50 7 40 7 40 1 20 1 20 1 20 1 17 1 17 1 17 51 52 53 51 52 53 67.6157 -172.6437 -49.3148 -170.5379 -50.7973 72.5316 -49.6574 70.0832 -166.5879 -172.9441 -44.233 70.904 62.4756 -168.8133 -53.6764 -55.5797 73.1314 -171.7316 -179.2747 59.5148 -56.9754 -59.2753 179.5143 63.0241 59.3017 -61.9088 -178.399 176.3607 -59.8527 58.9506 45.9381 169.7247 -71.4719 -67.0833 56.7034 175.5067 -158.4521 80.7954 -38.6798 -36.2014 -156.9539 83.5709 77.8359 -42.9165 -162.3917 -59.2562 -175.0042 63.8271 172.9871 57.2391 -63.9295 56.9392 -58.8088 -179.9774 16.029 -167.7193 142.3914 -41.3569 -100.3794 75.8723 56.896 -178.1141 -60.9435 174.3542 -60.6559 56.5147 -64.5853 60.4046 177.5752 173.5508 51.195 -64.4446 57.8783 -64.4774 179.883 -65.0382 172.606 56.9664 -61.4354 57.8423 178.2197 58.1219 177.3996 -62.223 177.552 -63.1703 57.2072 -37.278 -159.8499 79.322 -154.3728 83.0553 -37.7727 82.726 -39.846 -160.674 29.8685 -154.2032 142.6661 -41.4056 -92.9588 82.9695 66.8368 -173.0206 -53.144 -44.8563 75.2864 -164.8371 -173.7023 -53.5596 66.3169 -56.2151 -177.8193 66.067 178.3918 56.7876 -59.3261 61.5135 -60.0907 -176.2044 54.6842 -67.0952 176.8211 -179.1256 59.095 -56.9888 -62.3101 175.9105 59.8268 55.9031 177.5208 -66.5563 177.1341 -61.2483 54.6747 -66.5779 55.0397 170.9627 16.018 -104.9906 137.6723 138.9565 17.9479 -99.3892 -100.3647 138.6267 21.2896 105.8459 -75.3532 -11.7721 167.0288 -132.9792 45.8216 12.4665 133.179 -108.6519 133.4285 -105.859 12.3101 -107.7114 13.0011 131.1702 -48.9858 -171.7495 72.5882 73.5697 -49.1941 -164.8564 -171.3838 65.8524 -49.8099 -8.9399 175.4038 175.0282 -0.6281 137.1174 -45.0393 -100.0471 77.7962 14.4929 -167.6638 -140.098 42.0541 -16.9671 165.1849 97.1339 -80.7141 97.95 -141.6056 -20.4341 -80.8724 39.572 160.7434 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 318 318 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= 19701 NPrTT= 98476 LenC2= 17473 LenP2D= 55467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 6.68D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00195 0.00251 0.00316 0.00487 0.00493 0.00514 0.00551 0.00576 0.00727 0.00838 0.01197 0.01271 0.01484 0.01573 0.01714 0.01983 0.02061 0.02175 0.02524 0.02791 0.03118 0.03250 0.03486 0.03794 0.03842 0.03942 0.04141 0.04181 0.04267 0.04491 0.04706 0.04740 0.04779 0.04818 0.04848 0.04969 0.04982 0.05125 0.05239 0.05250 0.05265 0.05289 0.05363 0.05517 0.05555 0.05564 0.05608 0.05678 0.05759 0.05794 0.05915 0.06028 0.06772 0.06876 0.07079 0.07160 0.07346 0.07399 0.07460 0.07780 0.08008 0.08154 0.08516 0.08528 0.09124 0.09533 0.09779 0.10101 0.10902 0.11920 0.12079 0.12592 0.13487 0.13963 0.14669 0.15148 0.15258 0.15818 0.15910 0.15994 0.16010 0.16012 0.16030 0.16083 0.16113 0.16160 0.16286 0.16817 0.17100 0.18036 0.19001 0.19613 0.21066 0.21387 0.21694 0.23414 0.24318 0.24932 0.25001 0.25680 0.26048 0.26427 0.26849 0.27573 0.27592 0.27841 0.27991 0.28372 0.28479 0.28650 0.28982 0.29061 0.29417 0.29866 0.29980 0.30584 0.31027 0.31133 0.31203 0.31438 0.31477 0.31719 0.32102 0.32493 0.32582 0.32591 0.32717 0.32816 0.32858 0.32953 0.32966 0.32979 0.33002 0.33026 0.33419 0.33444 0.33652 0.33711 0.33788 0.33851 0.33891 0.34050 0.34086 0.34123 0.34244 0.34464 0.34715 0.34982 0.36023 0.55691 0.85134 0.99422 RFO step: Lambda=-3.64886123D-08. 1 2 0.00046613 0.00000022 0.00000030 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 2.38243 2.38564 2.90896 2.95483 2.91832 2.09556 2.95777 2.91659 2.10629 2.98096 2.88466 2.11363 2.97165 2.94990 2.93262 3.00629 2.86839 2.94589 2.92358 2.93563 2.10594 2.92281 2.09173 2.09933 2.96533 2.89147 2.09463 2.96410 2.08664 2.09016 2.09392 2.09629 2.08556 2.08758 2.93825 2.09680 2.09050 2.57352 2.07637 2.07796 2.88346 2.09772 2.08788 2.08580 2.08954 2.08672 2.08470 2.08851 2.08546 2.88678 2.08640 2.09752 2.88168 2.09439 2.08828 2.08114 1.87512 2.00047 1.89191 1.92146 1.89850 1.87435 1.95276 2.12685 1.85690 1.80731 1.84409 1.85655 1.95585 1.95353 1.85044 2.00449 1.83006 1.85496 1.85678 1.91942 1.93054 1.86765 1.97295 1.91462 1.72091 1.89621 1.98756 2.05628 1.91180 1.89030 1.98024 1.95973 1.84417 1.94714 1.85840 1.86411 1.93322 1.92163 1.91116 1.92004 1.91208 1.86444 1.80083 2.00060 1.86057 1.98549 1.92803 1.88409 1.79912 1.96198 1.93993 1.95452 1.93814 1.87145 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0.00046 0.00013 0.00010 0.00013 0.00012 0.00009 0.00011 0.00013 0.00009 0.00012 0.00002 0.00002 0.00003 0.00004 0.00020 0.00032 0.00023 0.00035 0.00013 0.00025 -0.00024 -0.00036 -0.00020 -0.00032 -0.00028 -0.00040 0.00218 0.00210 0.00188 0.00212 0.00203 0.00182 0.00000 -0.00001 0.00000 0.00003 0.00000 -0.00001 0.00005 -0.00001 0.00002 0.00006 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00010 0.00000 0.00001 0.00000 -0.00006 0.00001 0.00000 0.00000 -0.00001 0.00010 -0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00003 -0.00002 0.00003 0.00000 0.00003 -0.00002 0.00006 0.00000 -0.00004 -0.00004 0.00006 0.00009 0.00003 -0.00023 -0.00003 0.00006 0.00001 -0.00002 0.00000 -0.00004 0.00001 0.00006 0.00004 -0.00002 0.00005 -0.00003 -0.00006 0.00002 -0.00002 0.00005 0.00000 -0.00006 -0.00002 0.00005 -0.00001 -0.00004 0.00003 -0.00001 0.00001 0.00003 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00006 -0.00003 0.00009 -0.00008 -0.00007 0.00016 -0.00004 0.00010 -0.00005 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00002 -0.00005 0.00011 -0.00012 0.00001 -0.00007 0.00012 0.00000 -0.00002 0.00000 0.00003 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00007 -0.00007 0.00000 0.00018 0.00003 0.00002 -0.00008 -0.00006 -0.00011 -0.00003 0.00004 -0.00002 0.00000 -0.00001 0.00002 -0.00005 -0.00004 0.00001 0.00000 0.00005 0.00003 0.00012 0.00002 0.00000 -0.00004 -0.00002 -0.00009 -0.00004 -0.00004 0.00008 -0.00004 0.00004 0.00000 0.00017 -0.00010 0.00003 -0.00008 0.00010 -0.00011 -0.00011 -0.00031 -0.00013 -0.00010 -0.00030 -0.00012 -0.00012 -0.00031 -0.00013 -0.00007 -0.00015 -0.00008 -0.00007 -0.00015 -0.00008 0.00000 -0.00008 -0.00001 -0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00002 -0.00007 -0.00007 -0.00005 0.00040 0.00034 0.00043 0.00042 0.00036 0.00045 0.00045 0.00039 0.00049 -0.00046 -0.00047 -0.00053 -0.00052 -0.00054 -0.00059 -0.00063 -0.00064 -0.00069 0.00008 0.00010 0.00006 0.00014 0.00017 0.00012 0.00008 0.00011 0.00006 0.00020 0.00015 0.00015 0.00010 0.00017 0.00013 -0.00005 -0.00011 -0.00008 -0.00007 -0.00013 -0.00009 -0.00010 -0.00016 -0.00013 0.00017 0.00015 0.00019 0.00015 0.00013 0.00017 0.00023 0.00021 0.00025 0.00001 0.00001 0.00005 0.00005 0.00006 0.00009 -0.00002 -0.00001 0.00003 -0.00013 0.00004 -0.00021 -0.00015 0.00002 -0.00023 -0.00015 0.00002 -0.00023 -0.00029 -0.00018 -0.00031 -0.00021 -0.00035 -0.00024 0.00021 0.00015 0.00017 0.00025 0.00019 0.00021 0.00031 0.00024 0.00026 0.00000 -0.00001 0.00000 0.00008 0.00006 0.00008 0.00004 0.00003 0.00004 -0.00019 -0.00023 -0.00013 -0.00024 -0.00028 -0.00018 -0.00022 -0.00026 -0.00016 0.00003 0.00004 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00002 -0.00022 -0.00026 -0.00041 -0.00035 -0.00039 -0.00054 -0.00026 -0.00030 -0.00045 -0.00078 -0.00071 -0.00061 -0.00054 -0.00057 -0.00051 0.00048 0.00059 0.00071 0.00057 0.00068 0.00079 0.00057 0.00068 0.00079 0.00020 0.00015 0.00025 0.00019 0.00015 0.00025 0.00019 0.00014 0.00024 0.00003 -0.00007 0.00007 -0.00003 0.00070 0.00056 0.00080 0.00066 0.00059 0.00045 -0.00073 -0.00059 -0.00066 -0.00052 -0.00080 -0.00066 0.00174 0.00169 0.00150 0.00168 0.00163 0.00143 2.38243 2.38563 2.90896 2.95485 2.91832 2.09554 2.95782 2.91658 2.10630 2.98102 2.88464 2.11362 2.97163 2.94989 2.93262 3.00619 2.86840 2.94590 2.92358 2.93557 2.10595 2.92281 2.09173 2.09932 2.96543 2.89145 2.09462 2.96408 2.08663 2.09018 2.09392 2.09629 2.08554 2.08758 2.93823 2.09679 2.09050 2.57352 2.07636 2.07796 2.88346 2.09774 2.08789 2.08580 2.08953 2.08672 2.08470 2.08852 2.08544 2.88676 2.08641 2.09753 2.88164 2.09437 2.08832 2.08113 1.87515 2.00045 1.89197 1.92146 1.89846 1.87431 1.95282 2.12694 1.85693 1.80708 1.84406 1.85661 1.95586 1.95350 1.85044 2.00444 1.83007 1.85503 1.85683 1.91941 1.93058 1.86762 1.97289 1.91465 1.72089 1.89626 1.98756 2.05622 1.91179 1.89035 1.98024 1.95969 1.84420 1.94712 1.85841 1.86414 1.93323 1.92160 1.91117 1.92005 1.91209 1.86443 1.80077 2.00057 1.86066 1.98540 1.92796 1.88425 1.79908 1.96207 1.93989 1.95451 1.93812 1.87147 1.94932 1.90343 1.91800 1.92082 1.91351 1.85646 1.86602 1.90901 1.91953 1.95222 1.94320 1.87408 1.98890 1.89582 1.92787 1.89929 1.88343 1.86439 2.18072 2.03929 2.06211 2.13078 2.06886 2.08023 1.94329 1.91067 1.93757 1.90097 1.89640 1.87327 1.96188 1.91885 1.95719 1.87496 1.86983 1.87711 1.95992 1.92348 1.93615 1.86582 1.90407 1.87097 1.97592 1.93864 1.90737 1.89632 1.87441 1.86698 2.13553 2.13202 2.01560 2.12923 2.11110 2.04281 1.90449 1.94741 1.92834 1.85991 1.89628 1.92540 1.14701 -2.98687 -0.85875 -2.99494 -0.84564 1.28248 -0.90180 1.24751 -2.90756 -3.04439 -0.76351 1.25189 1.04951 -2.95280 -0.93740 -0.99981 1.28107 -2.98672 -3.10139 1.05421 -0.99071 -0.98538 -3.11296 1.12530 1.07886 -1.04872 -3.09365 -3.09511 -0.94307 1.16520 0.86688 3.01892 -1.15599 -1.08148 1.07056 -3.10435 -2.88469 1.29064 -0.80732 -0.66893 -2.77678 1.40844 1.27023 -0.83763 -2.93559 -1.00830 -3.02500 1.14061 3.02033 1.00364 -1.11394 0.99112 -1.02557 3.14003 0.26934 -2.92286 2.52506 -0.66714 -1.74326 1.34772 0.97158 -3.08377 -1.05799 3.02295 -1.03240 0.99338 -1.15058 1.07725 3.10303 2.97458 0.85429 -1.18513 0.96471 -1.15557 3.08819 -1.18152 2.98138 0.94196 -1.16497 0.92277 3.01017 0.91509 3.00283 -1.19296 2.99782 -1.19762 0.88978 -0.72010 -2.88819 1.31134 -2.75251 1.36258 -0.72107 1.36059 -0.80751 -2.89116 0.39671 -2.83305 2.33196 -0.89780 -1.77050 1.28293 1.16169 -3.04343 -0.97410 -0.74605 1.33201 -2.88184 -3.00992 -0.93186 1.13748 -0.97336 -3.10021 1.15428 3.07548 0.94863 -1.08006 1.04783 -1.07902 -3.10771 0.98359 -1.11932 3.09889 -3.05429 1.12598 -0.93898 -1.03014 -3.13305 1.08517 0.95131 3.06811 -1.17891 3.07980 -1.08658 0.94958 -1.15883 0.95797 2.99414 0.33406 -1.78288 2.44614 2.51207 0.39512 -1.65904 -1.64900 2.51724 0.46308 1.55066 -1.60019 -0.51588 2.61645 -2.66211 0.47022 0.19726 2.28661 -1.89972 2.31027 -1.88357 0.21328 -1.88133 0.20801 2.30487 -0.85399 -2.99308 1.23428 1.26438 -0.87472 -2.93054 -3.00187 1.14223 -0.91360 -0.08116 -3.13403 3.11165 0.05878 2.29342 -0.83813 -1.88116 1.27048 0.15423 -2.97732 -2.35707 0.77450 -0.19464 2.93693 1.81906 -1.33255 1.84314 -2.38945 -0.24066 -1.28929 0.76130 2.91010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000006 0.002882 0.000466 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.216817e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 17 17 17 18 18 18 19 19 19 20 20 20 22 23 23 23 21 22 4 5 9 24 7 11 25 6 15 26 8 14 18 10 16 19 12 17 27 12 28 29 13 22 30 13 31 32 33 34 35 36 20 37 38 16 39 40 21 41 42 43 44 45 46 47 48 21 49 50 23 51 52 53 1.2607 1.2624 1.5394 1.5636 1.5443 1.1089 1.5652 1.5434 1.1146 1.5775 1.5265 1.1185 1.5725 1.561 1.5519 1.5909 1.5179 1.5589 1.5471 1.5535 1.1144 1.5467 1.1069 1.1109 1.5692 1.5301 1.1084 1.5685 1.1042 1.1061 1.1081 1.1093 1.1036 1.1047 1.5549 1.1096 1.1062 1.3618 1.0988 1.0996 1.5259 1.1101 1.1049 1.1038 1.1057 1.1042 1.1032 1.1052 1.1036 1.5276 1.1041 1.11 1.5249 1.1083 1.1051 1.1013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 4 4 4 5 5 9 3 3 3 7 7 11 3 3 3 6 6 15 5 5 5 8 8 14 4 4 4 10 10 16 6 6 6 12 12 17 3 3 3 12 12 28 7 7 7 13 13 22 4 4 4 13 13 31 8 8 8 9 9 33 10 10 10 11 11 35 6 6 6 20 20 37 5 5 16 7 7 15 8 8 8 21 21 41 6 6 6 43 43 44 7 7 7 46 46 47 14 14 14 21 21 49 1 1 17 2 2 10 22 22 22 51 51 52 3 3 3 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 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 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 5 9 24 9 24 24 7 11 25 11 25 25 6 15 26 15 26 26 8 14 18 14 18 18 10 16 19 16 19 19 12 17 27 17 27 27 12 28 29 28 29 29 13 22 30 22 30 30 13 31 32 31 32 32 9 33 34 33 34 34 11 35 36 35 36 36 20 37 38 37 38 38 16 39 39 15 40 40 21 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 21 49 50 49 50 50 17 20 20 10 23 23 51 52 53 52 53 53 107.4362 114.6185 108.3983 110.0915 108.7761 107.3925 111.8849 121.8598 106.3927 103.5513 105.6586 106.3722 112.0622 111.9289 106.0224 114.8487 104.855 106.2814 106.3859 109.9749 110.6115 107.0085 113.0415 109.6999 98.6009 108.6447 113.8787 117.8161 109.5383 108.3062 113.4595 112.2844 105.663 111.5628 106.4787 106.8056 110.7656 110.1012 109.5012 110.0101 109.554 106.8245 103.18 114.6259 106.6027 113.76 110.4679 107.9504 103.082 112.413 111.1501 111.9859 111.0473 107.2262 111.687 109.0588 109.8917 110.0544 109.6373 106.3684 106.9179 109.3715 109.9881 111.8535 111.3412 107.3701 113.9556 108.6235 110.4588 108.8201 107.9121 106.8231 124.9476 116.842 118.1496 122.0805 118.5407 119.1884 111.3319 109.4718 111.0132 108.9217 108.659 107.3368 112.4093 109.9399 112.1399 107.4274 107.1338 107.5496 112.2981 110.2097 110.9324 106.9037 109.0923 107.197 113.2049 111.0752 109.2843 108.6536 107.3967 106.9755 122.3592 122.1579 115.4803 121.9979 120.9551 117.0448 109.11 111.5842 110.484 106.5696 108.643 110.3237 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 5 5 5 9 9 9 24 24 24 4 4 4 9 9 9 24 24 24 4 4 4 5 5 5 24 24 24 3 3 3 11 11 11 25 25 25 3 3 3 7 7 7 25 25 25 3 3 3 15 15 15 26 26 26 3 3 6 6 26 26 5 5 5 14 14 14 18 18 18 5 5 5 8 8 8 18 18 18 5 5 5 8 8 8 14 14 14 4 4 4 16 16 16 19 19 19 4 4 10 10 19 19 4 4 4 10 10 10 16 16 16 6 6 6 17 17 17 27 27 27 6 6 6 12 12 12 27 27 27 3 3 3 28 28 28 29 29 29 7 7 7 22 22 22 30 30 30 7 7 13 13 30 30 4 4 4 31 31 31 32 32 32 6 6 6 37 37 37 38 38 38 5 5 39 39 8 8 41 41 42 42 14 14 49 49 50 50 2 2 2 10 10 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 20 20 20 20 20 20 22 22 22 22 22 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 13 13 13 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 16 16 16 16 21 21 21 21 21 21 21 21 21 21 21 21 23 23 23 23 23 7 11 25 7 11 25 7 11 25 6 15 26 6 15 26 6 15 26 12 28 29 12 28 29 12 28 29 10 16 19 10 16 19 10 16 19 13 31 32 13 31 32 13 31 32 8 14 18 8 14 18 8 14 18 16 39 16 39 16 39 12 17 27 12 17 27 12 17 27 20 37 38 20 37 38 20 37 38 43 44 45 43 44 45 43 44 45 13 22 30 13 22 30 13 22 30 15 40 15 40 15 40 46 47 48 46 47 48 46 47 48 9 33 34 9 33 34 9 33 34 21 41 42 21 41 42 21 41 42 8 33 34 8 33 34 8 33 34 11 35 36 11 35 36 11 35 36 2 23 2 23 2 23 10 35 36 10 35 36 10 35 36 21 49 50 21 49 50 21 49 50 7 40 7 40 1 20 1 20 1 20 1 17 1 17 1 17 51 52 53 51 52 65.7255 -171.1168 -49.195 -171.5919 -48.4342 73.4876 -51.6626 71.4951 -166.5831 -174.4263 -43.7374 71.733 60.1363 -169.1748 -53.7044 -57.2847 73.4042 -171.1254 -177.6947 60.4035 -56.7631 -56.4582 -178.36 64.4735 61.8181 -60.0837 -177.2503 -177.3597 -54.0533 66.7365 49.6446 172.951 -66.2592 -61.99 61.3164 -177.8938 -165.2541 73.9755 -46.226 -38.2968 -159.0672 80.7313 72.8144 -47.956 -168.1575 -57.7757 -173.3254 65.3488 173.0441 57.4945 -63.8313 56.7824 -58.7672 179.907 15.4208 -167.4766 144.667 -38.2304 -99.8916 77.211 55.6705 -176.6806 -60.6138 173.2064 -59.1447 56.9221 -65.9178 61.7311 177.7979 170.4209 48.9384 -67.9137 55.2654 -66.217 176.9308 -67.7094 170.8082 53.956 -66.7482 52.87 172.4672 52.428 172.0462 -68.3567 171.7636 -68.6182 50.9789 -41.2508 -165.4833 75.1464 -157.6984 78.0691 -41.3012 77.9647 -46.2679 -165.6381 22.7459 -162.3114 133.6295 -51.4278 -101.4222 73.5204 66.5478 -174.3844 -55.8213 -42.76 76.3078 -165.1291 -172.4733 -53.4055 65.1576 -55.7694 -177.6281 66.1353 176.2078 54.3491 -61.8875 60.0341 -61.8247 -178.0613 56.3662 -64.1193 177.5608 -174.9841 64.5304 -53.7896 -59.01 -179.4955 62.1845 54.504 175.7872 -67.5471 176.4591 -62.2577 54.408 -66.3964 54.8869 171.5525 19.1528 -102.1367 140.177 143.9511 22.6615 -95.0247 -94.4657 144.2447 26.5585 88.8912 -91.6433 -29.5229 149.9426 -152.495 26.9705 11.2744 130.9788 -108.8865 132.336 -107.9596 12.175 -107.825 11.8794 132.0141 -48.9411 -171.4992 70.7046 72.4323 -50.1258 -167.922 -172.0049 65.437 -52.3591 -4.6514 -179.5624 178.2806 3.3697 131.3632 -48.0535 -107.828 72.7553 8.803 -170.6137 -135.0084 44.4096 -11.1145 168.3035 104.27 -76.312 105.5042 -137.0027 -13.8745 -73.9672 43.5259 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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AuxInfo=1/0/N:23,18,19,12,9,13,11,20,15,14,16,17,22,8,21,3,10,4,5,6,7,2,1/CRV:9.3,11.3,13.3,15.3,22.1,23.1/rA:53O1O1CCCCCCCCCCCCC3C3CCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s6;s3;s7;s4;s8s9;s10s11;s6;s5;s7s15;s8;s6;s7;s14;s1s17s20;s2s10;s22;s3;s4;s5;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7058246 0.1326212 0.1199981 -9.91699 -9.90930 -9.90720 -9.90557 -9.90155 -9.90140 -9.89903 -9.89858 -9.89834 -9.89822 -9.89720 -9.89490 -9.89465 -9.89186 -9.88668 -9.88560 -9.88498 -9.88376 -0.97949 -0.97438 -0.80404 -0.78349 -0.73698 -0.72542 -0.70247 -0.69224 -0.68041 -0.66519 -0.65363 -0.63035 -0.62209 -0.60454 -0.57714 -0.55304 -0.53731 -0.53210 -0.50834 -0.48948 -0.47515 -0.46889 -0.46156 -0.44284 -0.43555 -0.43234 -0.42284 -0.42015 -0.41130 -0.40535 -0.39782 -0.39032 -0.38478 -0.38030 -0.37384 -0.37338 -0.36725 -0.36167 -0.35801 -0.35369 -0.34657 -0.34090 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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 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-0.00236 0.00779 0.00268 0.00044 -0.00006 0.00307 0.00143 0.00136 -0.00003 0.00279 -0.00260 0.00104 -0.00010 -0.00001 0.00089 0.00146 -0.00016 0.00218 0.00027 -0.00001 -0.00078 0.00007 -0.00033 0.00008 0.00007 0.00019 0.00042 0.00012 0.00008 0.00033 0.00007 0.00030 0.00006 -0.00054 0.00344 0.00005 0.00013 -0.00017 0.00005 0.00055 0.00063 -0.00987 0.00014 -0.00365 0.00166 0.00096 -0.00086 0.00229 0.00307 0.00371 -0.00325 -0.00430 0.00756 -0.00371 0.00157 -0.00036 -0.00375 0.00371 -0.02039 -0.01039 -0.00160 0.01597 0.00969 -0.02328 -0.00063 0.01142 -0.00716 -0.00151 0.00817 0.01563 -0.00365 0.01666 -0.01642 -0.05783 0.04588 0.05272 -0.04044 -0.04864 0.04429 0.01021 -0.02273 -0.02547 -0.05535 0.07718 0.00207 -0.02161 -0.00790 -0.00550 -0.00412 -0.02982 0.05402 -0.04804 0.05053 0.05067 0.03207 -0.00429 -0.00642 0.00958 -0.00811 0.01761 -0.02235 -0.00726 0.03365 0.00202 -0.08366 -0.00746 -0.08104 -0.03403 -0.31411 0.10393 0.02656 -0.11205 -0.05481 0.20534 -0.03352 -0.20942 -0.26450 0.41905 -0.43086 -0.18376 -0.43189 0.32294 -0.00846 -0.24113 0.24766 -0.14584 0.72947 -0.12785 -0.32733 -0.46184 -0.59151 -0.88312 -0.19612 -0.46208 -0.05149 0.68438 -0.52228 0.30485 0.43038 0.33029 -0.07031 -0.39945 0.15192 -0.10989 -0.16738 0.17449 -0.13841 0.23041 0.09457 0.40669 -0.23732 0.07746 -0.43177 -0.38556 0.13232 0.37238 -0.11569 0.10298 -0.04795 -0.01931 -0.26762 -0.28094 -0.08913 -0.02456 -0.07930 -0.14383 -0.22998 -0.26084 -0.22325 0.12772 -0.30320 -0.20620 0.12259 0.01550 0.16804 0.35402 0.05875 -0.27529 0.12512 0.10782 -0.02095 0.14474 -0.32788 -0.26035 0.27219 -0.35242 0.32581 -0.42999 0.23684 -0.39976 0.39972 0.55192 -0.28332 0.25520 -0.74926 0.25140 -0.05974 0.72252 -0.23111 -0.13030 0.12626 -0.11309 0.24669 -0.18421 -0.25544 0.11403 0.09156 -0.39546 0.06736 0.14868 -0.11574 -0.25091 -0.21620 -0.04357 -0.35746 -0.05171 0.30394 0.38823 -0.22681 -0.00460 0.09579 0.19354 0.06436 0.18867 -0.10105 -0.12079 -0.33522 -0.10825 -0.34119 -0.34423 -0.76382 0.58386 0.01320 -0.50761 0.86322 -0.31518 0.48768 -0.15393 -0.10530 0.07285 -0.21082 -0.03504 0.28235 -0.41247 -0.22325 0.57198 0.64391 -0.79798 -0.18730 0.31809 1.02297 0.31872 -0.44827 -1.29994 -0.46774 0.50940 -0.03584 -0.00622 0.42808 0.91939 -0.32096 -0.26160 0.18307 -0.16494 -0.06819 -0.17464 0.12094 -0.05429 0.24892 -0.27955 -0.44972 -0.52452 0.04557 -0.04367 -0.38769 -0.02177 0.05444 0.11362 0.35841 -0.16492 -0.04962 0.04143 0.00576 0.05842 -0.08876 -0.02681 -0.02815 -0.02377 0.00536 0.02472 0.01928 -0.08162 -0.05063 0.01572 0.03034 -0.09711 -0.02166 -0.00346 0.00068 -0.03465 0.02498 -0.01582 -0.01043 -0.01188 0.00088 0.03972 0.00056 -0.01735 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 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 1.1170 0.8531 -0.7251 1.5816 -192.5115 -132.9993 -137.7326 6.8513 -13.8760 0.2091 -38.0970 21.4152 16.6818 6.8513 -13.8760 0.2091 129.0819 13.2118 -8.2142 0.3671 24.4732 -26.7959 -10.6792 -1.6838 -2.7386 -2.8078 -12483.4691 -1744.9364 -637.2418 307.6941 -432.0814 44.2058 -7.8000 61.6840 -5.0449 -1740.9977 -1656.5292 -396.3976 1.9227 29.4412 4.7427 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.22349999999983 AuxInfo=1/0/N:23,18,19,12,9,13,11,20,15,14,16,17,22,8,21,3,10,4,5,6,7,2,1/CRV:9.3,11.3,13.3,15.3,22.1,23.1/rA:53O1O1CCCCCCCCCCCCC3C3CCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s6;s3;s7;s4;s8s9;s10s11;s6;s5;s7s15;s8;s6;s7;s14;s1s17s20;s2s10;s22;s3;s4;s5;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6887998 0.1269956 0.1158540 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= 277 279 279 279 279 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 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= 19701 NPrTT= 98476 LenC2= 17337 LenP2D= 54865. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 6.92D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 278 278 279 279 279 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -966.798218297135 -966.994778816465 -0.196560519330 -967.232815893488 -0.238037077022 -966.333499795007 0.899316098481 -967.243720644974 -0.910220849967 -967.341975939681 -0.098255294707 -967.342540135855 -0.000564196175 -967.342680069556 -0.000139933700 -967.342686035746 -0.000005966190 -967.343266442745 -0.000580406999 -967.343274337794 -0.000007895049 -967.343272872563 0.000001465231 -967.343274590369 -0.000001717807 -967.343274640548 -0.000000050179 -967.343274641193 -0.000000000644 -967.343274641527 -0.000000000335 -967.343274641537 -0.000000000010 -967.343274642 17 9.632993898978e+02 -6.409330308340e+03 2.398795452203e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274436 IEndB= 274436 NGot= 402653184 MDV= 402479779 LenX= 402479779 LenY= 402395238 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. 4.39471550e-01 3.35647711e-01 -2.85277038e-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 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 1 1 1 1 1 1 -0.074303958 -0.003141636 -0.021843736 0.048604715 -0.034747588 0.045195849 0.001666834 -0.000997061 -0.005077216 0.000843530 0.002622269 0.004152865 -0.001222509 -0.006503280 0.002348735 -0.000953334 0.001806041 -0.012024023 -0.005550292 0.000502143 -0.010247107 0.000696563 -0.002431954 0.001719197 0.002646378 -0.005199001 0.004787787 0.002974300 -0.007023653 -0.007211669 -0.003857290 -0.005199920 0.000268030 -0.001798504 -0.005328535 -0.003498049 0.008020246 -0.006410963 0.001937335 0.008871098 0.004294288 -0.000251210 -0.016593768 0.003962134 -0.003415233 0.016437682 -0.000907184 0.001775636 -0.001102009 -0.009634441 0.001530470 0.000342152 -0.001820930 0.003213510 0.000420037 -0.008134945 0.006017056 -0.001763498 0.014175311 -0.001525538 0.051231088 0.002959156 0.019994668 -0.039236717 0.029637458 -0.042081556 0.001668927 0.016970413 0.005329665 -0.000855979 -0.004120629 -0.010945899 0.001563739 0.002540767 0.005208144 -0.001829772 -0.001342814 0.005256649 0.001598048 0.001169504 0.004435781 0.000666344 -0.000579086 0.001159318 -0.000925397 0.001846493 -0.003103789 -0.001575315 0.001774016 0.004100593 -0.000985165 -0.002410905 -0.001519757 -0.000590680 0.000345519 0.002920882 -0.002024861 -0.000207735 -0.000633595 0.000442817 0.000915245 0.001467147 -0.000143896 0.002317403 -0.001880898 0.000955928 -0.000484129 -0.002510047 0.000073143 -0.002393736 -0.000954533 -0.002138578 -0.000036775 0.000767363 0.002247302 0.005815412 -0.003025246 -0.004084220 0.008283447 -0.000105722 0.002288479 0.001792501 0.000567967 -0.000612182 0.003637986 -0.001083891 0.000043497 -0.001804560 0.003821272 0.003440507 0.005217937 -0.000414772 -0.005048179 0.001134806 0.003640390 0.003762762 -0.003856435 0.002245794 0.002659225 0.006085033 0.001202227 -0.001007689 0.003013069 0.002106031 -0.001093832 -0.004096117 0.001686108 0.000877823 -0.002280119 0.000511027 0.001134177 -0.001023721 -0.006547744 0.000706925 0.000182060 -0.001906200 0.002413359 -0.000882555 0.002439931 0.074303958 0.011702394 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -967.362164317937 -967.362171352111 -0.000007034173 -967.362171327035 0.000000025076 -967.362171366873 -0.000000039839 -967.362171375246 -0.000000008373 -967.362171375368 -0.000000000122 -967.362171375371 -0.000000000002 -967.362171375356 0.000000000015 -967.362171375 8 9.622712139148e+02 -6.348737152935e+03 2.369149594054e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274436 IEndB= 274436 NGot= 402653184 MDV= 402479779 LenX= 402479779 LenY= 402395238 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 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 -18.754116 -18.752015 -9.988274 -9.985888 -9.924596 -9.922677 -9.912791 -9.912257 -9.911498 -9.906465 -9.906337 -9.904726 -9.903403 -9.902940 -9.902758 -9.901573 -9.901246 -9.898344 -9.896290 -9.892997 -9.892187 -9.889537 -9.883606 -0.948926 -0.946212 -0.798578 -0.778747 -0.733910 -0.721408 -0.697776 -0.690869 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57.381693 57.391921 57.398440 57.390104 57.397371 57.402895 105.844870 105.843310 9.622712139148D+02 PT12221.500S 2017-11-17T01:53:49.000+01:00 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 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5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13255 0.85914 0.97892 0.85784 1.04094 1.34574 0.97703 0.23767 0.43980 0.32835 1.13254 0.85914 0.97613 0.87023 1.10802 1.25212 1.00537 0.32589 0.40347 0.28098 1.17429 0.81390 0.71690 0.60538 0.86642 0.85642 0.90357 0.02859 0.03840 0.10074 1.17434 0.81389 0.71593 0.64254 0.87106 0.85137 0.89249 0.03600 0.05660 0.09297 1.17433 0.81390 0.71750 0.65435 0.86376 0.86435 0.88918 0.03365 0.03148 0.14179 1.17439 0.81388 0.71495 0.57829 0.85204 0.85523 0.85127 -0.03702 -0.05423 -0.15254 1.17440 0.81384 0.72347 0.56023 0.83588 0.87313 0.85436 0.00563 -0.02470 -0.08455 1.17435 0.81401 0.71908 0.59208 0.84311 0.86571 0.89782 -0.01020 0.02476 0.14655 1.17428 0.81413 0.71945 0.66177 0.86652 0.89095 0.90317 0.09314 0.17370 0.21660 1.17435 0.81394 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0.10299 0.05988 0.08301 1.17421 0.81423 0.72680 0.72036 0.93102 0.88071 0.92285 0.22443 0.16381 0.23478 0.51885 0.24984 0.51656 0.26004 0.51022 0.28749 0.51530 0.27179 0.51579 0.26561 0.51359 0.27999 0.51518 0.23960 0.51630 0.27717 0.51620 0.24755 0.51389 0.27995 0.51415 0.28389 0.51049 0.22857 0.51573 0.27316 0.51401 0.26151 0.51618 0.27099 0.51762 0.27393 0.51782 0.26366 0.50738 0.26173 0.50929 0.25077 0.51328 0.26400 0.51016 0.24737 0.51454 0.26589 0.51141 0.23637 0.51096 0.26237 0.51319 0.26221 0.50927 0.24487 0.50760 0.26546 0.50225 0.25465 0.50760 0.25322 0.50576 0.23987 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 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 H H H H H H -0.197992 -0.213891 -0.104610 -0.147185 -0.184303 0.403747 0.268309 -0.067263 -0.513713 -0.232440 -0.556808 -0.481820 -0.469404 -0.509556 -0.255809 -0.291820 -0.591421 -0.851246 -0.790623 -0.547117 0.176364 0.155900 -0.793199 0.231314 0.223403 0.202282 0.212918 0.218600 0.206421 0.245215 0.206530 0.236254 0.206163 0.201965 0.260946 0.211103 0.224475 0.212827 0.208449 0.218520 0.230890 0.239948 0.222718 0.242473 0.219565 0.252222 0.226667 0.224598 0.245858 0.226943 0.243098 0.239175 0.254363 0.00000 4.86070453e-01 2.72078361e-01 -2.20461199e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2355 0.6916 -0.5604 1.5227 -192.7127 -132.4299 -139.3639 4.6326 -20.2781 -0.3631 -37.8772 22.4056 15.4716 4.6326 -20.2781 -0.3631 138.3204 11.1686 -9.2437 1.2222 20.5469 -5.5112 -1.9954 -3.7088 -2.8211 -7.1474 -12919.4578 -1732.8631 -684.7174 178.9574 -747.5232 0.5246 13.2083 1.7925 10.0612 -1803.4300 -1788.1307 -407.8557 -2.3318 14.6672 -10.4378 0 -967.3621714 4.669E-9 1.505E-5 -28.160753,16.6580137,11.5027393,3.4442117,-15.0762361,-0.2699678 C01 [X(C21H30O2)] 0.4860705 0.2720784 -0.2204612 @ 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-0.000000812 -0.000000096 -0.000000646 -0.000004984 -0.000002835 0.000002363 -0.000005025 -0.000007301 -0.000010718 -0.000004220 -0.000002670 0.000001817 -0.000008458 0.000004242 0.000001376 -0.000001086 -0.000004931 0.000002599 -0.000002433 -0.000001731 -0.000000570 0.000000179 -0.000002971 -0.000004323 -0.000000716 -0.000009195 0.000007317 -0.000005087 0.000001011 0.000004400 0.000006483 0.000001661 0.000004278 0.000008855 -0.000000367 -0.000005019 0.000003006 0.000017070 -0.000010093 0.000004005 -0.000011802 0.000005036 0.000008753 -0.000007658 0.000000853 0.000002280 0.000004743 -0.000005542 0.000000535 0.000004661 -0.000000810 0.000004639 -0.000000538 0.000000622 0.000003823 0.000002062 -0.000013897 -0.000008998 0.000007524 -0.000004592 -0.000000276 0.000004662 -0.000003608 -0.000002980 -0.000003859 0.000013164 0.000005125 -0.000014241 0.000005707 0.000008384 -0.000014193 0.000000929 -0.000002142 -0.000005015 0.000002524 0.000011015 -0.000000831 0.000001232 -0.000004367 284.22349999999983 AuxInfo=1/0/N:23,18,19,12,9,13,11,20,15,14,16,17,22,8,21,3,10,4,5,6,7,2,1/CRV:9.3,11.3,13.3,15.3,22.1,23.1/rA:53O1O1CCCCCCCCCCCCC3C3CCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s6;s3;s7;s4;s8s9;s10s11;s6;s5;s7s15;s8;s6;s7;s14;s1s17s20;s2s10;s22;s3;s4;s5;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000213490 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C21H30O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 284.22349999999983 0 1 AuxInfo=1/0/N:23,18,19,12,9,13,11,20,15,14,16,17,22,8,21,3,10,4,5,6,7,2,1/CRV:9.3,11.3,13.3,15.3,22.1,23.1/rA:53O1O1CCCCCCCCCCCCC3C3CCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s6;s3;s7;s4;s8s9;s10s11;s6;s5;s7s15;s8;s6;s7;s14;s1s17s20;s2s10;s22;s3;s4;s5;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4937.inp" -scrdir="/scratch/" chk=000213490-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 000213490 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 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 1 1 1 1 1 1 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 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 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 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| 0.000086 0.000024 0.020882 0.004378 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.036805e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2049.9541520656 290 672 290 86 86 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 C21H30O2 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 0 284.22349999999983 AuxInfo=1/0/N:23,18,19,12,9,13,11,20,15,14,16,17,22,8,21,3,10,4,5,6,7,2,1/CRV:9.3,11.3,13.3,15.3,22.1,23.1/rA:53O1O1CCCCCCCCCCCCC3C3CCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s6;s3;s7;s4;s8s9;s10s11;s6;s5;s7s15;s8;s6;s7;s14;s1s17s20;s2s10;s22;s3;s4;s5;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6887998 0.1269956 0.1158540 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= 19701 NPrTT= 98476 LenC2= 17337 LenP2D= 54865. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 6.92D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 278 278 279 279 279 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -966.832306038729 -967.017245671217 -0.184939632488 -967.194142702336 -0.176897031120 -965.968171193149 1.225971509188 -967.232167081139 -1.263995887991 -967.360887156649 -0.128720075510 -967.361727852823 -0.000840696174 -967.361963174885 -0.000235322062 -967.361978611048 -0.000015436163 -967.362174251451 -0.000195640403 -967.362180273451 -0.000006022000 -967.362175623058 0.000004650392 -967.362182801309 -0.000007178251 -967.362182963081 -0.000000161772 -967.362182964090 -0.000000001009 -967.362182964380 -0.000000000290 -967.362182964419 -0.000000000039 -967.362182964383 0.000000000036 -967.362182964 18 9.622711776503e+02 -6.348737045334e+03 2.369149532654e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 274924 IEndB= 274924 NGot= 402653184 MDV= 402479291 LenX= 402479291 LenY= 402394750 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= 402652360 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= 780000000 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= 1.75D-14 1.00D-09 XBig12= 3.22D+02 8.29D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 8.58D+01 2.23D+00. 159 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 1.58D-01 2.58D-02. 159 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 6.12D-05 4.05D-04. 75 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 4.10D-09 5.17D-06. 4 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 2.51D-13 5.01D-08. 3 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 1.69D-15 2.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.66D-14 Solved reduced A of dimension 718 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.996 1.416 204.350 -7.923 2.511 168.660 433.312 -3.225 338.391 -39.302 10.680 330.152 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12000.300S 2017-11-17T02:44:13.000+01:00 -18.75412 -18.75201 -9.98827 -9.98589 -9.92460 -9.92268 -9.91279 -9.91226 -9.91150 -9.90646 -9.90634 -9.90473 -9.90340 -9.90294 -9.90276 -9.90157 -9.90125 -9.89834 -9.89629 -9.89300 -9.89219 -9.88954 -9.88361 -0.94893 -0.94621 -0.79858 -0.77875 -0.73391 -0.72141 -0.69778 -0.69087 -0.67823 -0.66234 -0.65040 -0.62889 -0.62080 -0.60367 -0.57730 -0.55147 -0.53771 -0.53250 -0.50823 -0.48849 -0.47460 -0.46758 -0.45954 -0.43721 -0.43163 -0.42867 -0.42011 -0.41618 -0.40563 -0.40288 -0.39456 -0.38836 -0.38200 -0.37902 -0.37234 -0.37122 -0.36698 -0.36039 -0.35397 -0.35000 -0.34452 -0.33845 -0.33741 -0.33178 -0.32497 -0.32228 -0.31612 -0.31425 -0.31247 -0.30456 -0.30265 -0.29872 -0.29213 -0.28812 -0.28290 -0.27698 -0.27603 -0.26943 -0.25305 -0.24644 -0.21869 -0.19869 -0.19304 -0.06698 -0.06311 -0.02822 0.06339 0.06783 0.07239 0.07502 0.07847 0.08528 0.08826 0.09311 0.09710 0.10320 0.11033 0.11351 0.11591 0.11837 0.12327 0.12469 0.13034 0.13456 0.13535 0.13966 0.14184 0.14478 0.14947 0.15132 0.15357 0.15968 0.16450 0.17020 0.17406 0.17760 0.17960 0.18211 0.18537 0.18913 0.19323 0.19702 0.20139 0.20372 0.20662 0.21133 0.21713 0.22377 0.22826 0.23217 0.23393 0.23754 0.24045 0.24274 0.24944 0.25909 0.26497 0.26936 0.27490 0.28326 0.28642 0.29103 0.29554 0.30668 0.31221 0.31396 0.31938 0.32688 0.32962 0.33422 0.34511 0.34826 0.35422 0.36101 0.36595 0.37039 0.37919 0.38333 0.38899 0.39403 0.40063 0.40804 0.41287 0.41624 0.41869 0.43191 0.43768 0.44038 0.44684 0.44904 0.45384 0.46329 0.46920 0.47459 0.47945 0.48931 0.49480 0.49986 0.50482 0.50793 0.51531 0.52247 0.52817 0.54139 0.54595 0.55144 0.56038 0.57199 0.57549 0.58645 0.60109 0.62122 0.62871 0.63471 0.64051 0.64683 0.68373 0.69249 0.72900 0.73743 0.76950 0.77436 0.78013 0.79499 0.80268 0.82782 0.83946 0.85471 0.86151 0.87236 0.89192 0.89835 0.90886 0.91615 0.94110 0.94911 0.95190 0.95661 0.97260 0.97603 0.98465 0.99192 1.00629 1.01873 1.03142 1.03999 1.04755 1.05767 1.06981 1.07711 1.08202 1.09336 1.10495 1.12290 1.12329 1.12807 1.13401 1.15233 1.15888 1.17421 1.17875 1.18974 1.19791 1.21036 1.22533 1.24278 1.24791 1.26378 1.27317 1.29198 1.31832 1.33243 1.34820 1.39311 1.40082 1.42172 1.43840 1.46729 1.50983 1.54964 1.60851 1.65720 1.67686 1.71422 22.38789 22.46606 22.48588 22.54619 22.57207 22.59451 22.60997 22.62225 22.63047 22.63409 22.64483 22.65502 22.67007 22.68688 22.69059 22.69861 22.72415 22.73428 22.75748 22.76251 22.78509 41.53862 41.55433 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 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 H H H H H H -0.198000 -0.213885 -0.104606 -0.147162 -0.184302 0.403807 0.268360 -0.067352 -0.513705 -0.232475 -0.556793 -0.481784 -0.469418 -0.509583 -0.255844 -0.291824 -0.591407 -0.851266 -0.790659 -0.547100 0.176383 0.155900 -0.793191 0.231303 0.223395 0.202285 0.212928 0.218597 0.206427 0.245221 0.206528 0.236247 0.206158 0.201968 0.260949 0.211110 0.224481 0.212830 0.208454 0.218515 0.230890 0.239950 0.222730 0.242473 0.219566 0.252226 0.226669 0.224600 0.245852 0.226934 0.243096 0.239169 0.254359 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 C C C C C C C C C C C C C C C C C C C C C -0.198000 -0.213885 0.126698 0.076232 0.017982 0.403807 0.268360 0.145577 -0.088681 0.012745 -0.114018 -0.073658 0.002640 -0.072272 -0.047390 -0.073310 -0.120568 -0.166497 -0.087165 -0.074314 0.176383 0.155900 -0.056567 0.00000 -4.87241250e-01 -2.74720201e-01 -2.14447124e-01 2.89996098e+02 1.41574595e+00 2.04350199e+02 -7.92259553e+00 2.51057514e+00 1.68660056e+02 -5.7798 -0.0008 -0.0006 -0.0005 9.1139 16.0881 36.5338 47.2603 62.9171 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 36.5112 47.2257 62.7831 74.3287 86.6860 103.9345 106.8360 145.9733 161.4775 170.4467 195.4026 203.0584 219.9165 227.6175 249.0668 261.3035 269.1358 273.1514 286.9075 303.4714 322.4919 343.0901 372.4155 389.0201 400.6495 417.3608 426.7835 437.1444 460.6495 498.7596 504.5762 512.4234 531.2506 555.0806 575.0555 586.2133 589.4661 643.4422 673.8019 676.3222 717.6566 753.9449 762.8874 765.9050 803.0625 811.8805 831.6288 844.9892 869.5204 905.7150 915.7633 917.9835 930.0294 943.5952 944.4190 963.3074 966.2168 975.1932 982.2943 985.9043 1000.0654 1012.4989 1021.8079 1026.3102 1037.0010 1054.5744 1066.3446 1074.8151 1089.5914 1108.3821 1118.2017 1124.2372 1127.9742 1138.7515 1153.1107 1154.8871 1164.7658 1180.5536 1190.3243 1199.9612 1211.1424 1215.0874 1220.7857 1229.5107 1234.2000 1254.1073 1255.3598 1258.3956 1265.1029 1275.1747 1288.7286 1289.1260 1300.6896 1307.1378 1320.4847 1322.7399 1328.8437 1336.3753 1339.0418 1342.7753 1351.5645 1352.6782 1364.1814 1379.1519 1384.0796 1396.5766 1401.9929 1439.6668 1442.6237 1448.0321 1451.0936 1461.9059 1465.2932 1469.1611 1470.6120 1477.0352 1479.5510 1487.4857 1493.1048 1499.6039 1621.0055 1630.9870 1641.9281 2877.3136 2918.8937 2924.4408 2955.4518 2966.9405 2969.8723 2971.2222 2975.0504 2977.5240 2983.8168 2987.9803 2989.9994 2990.7422 2997.4653 3014.4142 3021.5044 3032.9248 3036.1787 3053.3002 3057.6001 3062.0941 3065.4092 3073.2482 3075.1795 3077.9832 3079.8112 3082.9851 3096.4854 3111.9164 3118.9778 6.6241 3.8094 5.2363 3.8358 3.1727 1.1636 3.1977 2.1070 3.7665 2.5228 2.1323 2.6201 2.2927 1.6863 1.5072 2.4826 2.2336 2.4022 2.4576 2.8278 3.0860 3.4177 2.9092 2.8965 2.9506 2.8117 3.1020 2.8990 2.9624 3.0145 2.8596 2.8255 3.3225 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