Gaussian 09 GINC-KIMIK2025 CBGUSER 000265323 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 360.23179999999974 0 1 AuxInfo=1/0/N:17,19,24,16,21,13,15,14,12,22,27,23,20,25,18,10,9,8,11,28,26,7,5,6,3,4,2,1/CRV:3.3,5.3,10.3,13.3,14.3,15.3,20.3,21.3,24.1,26.1/rA:56OOOO1OO1CCCCCCCCCCCC3CC3C3C3CC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s1s7;s7;s8;s10s12;s11s13;s9;s7;s10;s16;s18s19;s18;s20;s1;s21;s2s22s24;s3s4s23;s2;s5s6s27;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s19;s19;s21;s22;s23;s23;s24;s3;s27;s27;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22203.inp" -scrdir="/scratch/" chk=000265323.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000265323 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R57 R58 R59 1 1 2 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 19 20 21 21 22 22 23 23 23 24 24 27 27 27 11 23 25 27 26 53 26 28 56 28 8 11 12 17 9 13 29 10 16 30 14 18 31 15 32 14 33 34 15 35 36 37 38 39 40 19 41 42 43 44 45 20 21 20 46 47 22 24 48 25 49 26 50 51 25 52 28 54 55 1.4584 1.4203 1.395 1.4328 1.3762 0.9941 1.2061 1.3793 0.9945 1.2018 1.5637 1.5657 1.542 1.5299 1.5408 1.5427 1.1191 1.5482 1.5385 1.1258 1.5417 1.5113 1.1263 1.5384 1.1093 1.5281 1.1101 1.1072 1.5401 1.1057 1.1003 1.1078 1.108 1.1013 1.1045 1.532 1.1092 1.1072 1.0951 1.0976 1.095 1.4145 1.4001 1.5034 1.1114 1.113 1.3998 1.3988 1.0933 1.4027 1.0877 1.5208 1.1071 1.1127 1.3941 1.0875 1.5219 1.1127 1.1077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 25 26 28 8 8 8 11 11 12 7 7 7 9 9 13 8 8 8 10 10 16 9 9 9 14 14 18 1 1 1 7 7 15 7 7 7 14 14 33 8 8 8 15 15 35 10 10 10 12 12 37 11 11 11 13 13 39 9 9 9 19 19 41 7 7 7 43 43 44 10 10 20 16 16 16 20 20 46 18 18 19 18 18 24 20 20 25 1 1 1 26 26 50 21 21 25 2 2 22 3 3 4 2 2 2 28 28 54 5 5 6 1 2 3 5 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 23 27 53 56 11 12 17 12 17 17 9 13 29 13 29 29 10 16 30 16 30 30 14 18 31 18 31 31 7 15 32 15 32 32 14 33 34 33 34 34 15 35 36 35 36 36 12 37 38 37 38 38 13 39 40 39 40 40 19 41 42 41 42 42 43 44 45 44 45 45 20 21 21 20 46 47 46 47 47 19 22 22 24 48 48 25 49 49 26 50 51 50 51 51 25 52 52 22 24 24 4 23 23 28 54 55 54 55 55 6 27 27 115.6715 118.3221 113.1274 113.1732 102.1798 110.9782 112.0426 109.934 109.9923 111.3459 112.6578 104.2092 108.0928 117.5573 106.5181 107.4206 115.426 113.6284 104.9128 109.7537 105.84 106.4559 109.2792 113.1757 106.8556 114.7659 107.0437 105.157 105.332 110.857 108.5254 107.3295 112.0521 112.5223 112.5317 109.0071 109.4892 109.6288 110.5613 105.3627 106.2913 110.7163 111.4751 109.8671 111.7894 106.7504 112.4777 108.9991 110.2256 109.8367 109.5984 105.4631 106.4054 111.3036 110.5788 111.3376 110.603 106.672 114.7712 108.3011 109.7002 108.8704 109.1766 105.6187 112.2755 110.9148 111.4503 107.0667 107.5513 107.3309 120.2255 120.6067 119.0766 115.4583 108.9258 109.379 109.3025 108.1648 105.1082 122.7092 119.9607 117.3086 121.9171 119.5522 118.5305 119.0562 121.6345 119.3086 110.7697 112.1496 102.8859 109.7907 111.2994 109.7963 117.7006 120.0701 122.2262 111.9573 125.7539 122.2863 120.1021 108.9607 130.9173 110.432 101.9515 111.4973 110.042 112.0979 110.3717 120.3819 108.4717 131.116 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 23 11 11 11 27 27 25 25 25 53 53 56 56 11 11 11 12 12 12 17 17 17 8 8 8 12 12 12 17 17 17 8 8 8 11 11 11 17 17 17 8 8 8 11 11 11 12 12 12 7 7 7 13 13 13 29 29 29 7 7 7 9 9 9 29 29 29 8 8 8 16 16 16 30 30 30 8 8 8 10 10 10 30 30 30 9 9 9 18 18 18 31 31 31 9 9 14 14 31 31 1 1 1 7 7 7 32 32 32 7 7 7 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 9 9 9 41 41 41 42 42 42 10 10 21 21 10 10 20 20 16 16 46 46 47 47 18 18 19 19 18 18 48 48 20 20 49 49 1 1 50 50 51 51 21 21 52 52 2 2 54 54 55 55 1 1 1 1 1 1 2 2 2 2 2 3 3 5 5 7 7 7 7 7 7 7 7 7 7 7 7 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 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 24 24 24 24 27 27 27 27 27 27 11 11 11 23 23 23 25 25 27 27 27 26 26 28 28 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 20 20 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 26 26 25 25 25 25 28 28 28 28 28 28 7 15 32 26 50 51 22 24 28 54 55 4 23 6 27 9 13 29 9 13 29 9 13 29 1 15 32 1 15 32 1 15 32 14 33 34 14 33 34 14 33 34 43 44 45 43 44 45 43 44 45 10 16 30 10 16 30 10 16 30 15 35 36 15 35 36 15 35 36 14 18 31 14 18 31 14 18 31 19 41 42 19 41 42 19 41 42 12 37 38 12 37 38 12 37 38 20 21 20 21 20 21 13 39 40 13 39 40 13 39 40 10 37 38 10 37 38 10 37 38 11 39 40 11 39 40 11 39 40 20 46 47 20 46 47 20 46 47 19 22 19 22 24 48 24 48 18 22 18 22 18 22 25 49 25 49 25 52 25 52 2 24 2 24 3 4 3 4 3 4 2 22 2 22 5 6 5 6 5 6 166.135 -78.0812 45.9728 -73.7765 49.2724 167.1922 174.5119 -6.0507 78.6103 -164.4743 -46.7127 -0.9617 -179.5113 -1.8005 179.9909 -165.2858 -36.7612 77.2944 -48.1366 80.3879 -165.5565 77.0208 -154.4546 -40.399 146.5865 28.4041 -95.6052 28.6899 -89.4924 146.4982 -94.2643 147.5533 23.544 53.4229 -68.4182 176.8012 165.7203 43.8793 -70.9014 -72.1253 166.0336 51.253 53.5473 173.2876 -67.1884 -59.3774 60.3629 179.8868 178.5019 -61.7578 57.7662 48.7051 176.7619 -67.3583 -72.4844 55.5724 171.4523 167.0523 -64.8909 50.9889 32.1887 -87.0899 154.2314 157.6655 38.3868 -80.2919 -82.3438 158.3775 39.6988 -50.8673 78.3676 -166.3622 179.1727 -51.5924 63.6778 64.6686 -166.0965 -50.8263 -77.6497 160.4933 45.6821 53.2728 -68.5842 176.6046 167.3821 45.5251 -69.2862 54.7606 -67.3029 177.3966 -73.5947 164.3418 49.0413 170.135 48.0715 -67.229 29.0759 -154.4297 155.4485 -28.0571 -87.2034 89.291 -123.7353 114.8026 -3.5785 -9.1975 -130.6597 110.9592 114.5246 -6.9376 -125.3187 -58.2564 63.3314 178.7552 63.2312 -175.181 -59.7571 178.9651 -59.447 55.9768 -14.2504 107.1901 -134.3915 105.5821 -132.9775 -14.5591 -136.0931 -14.6526 103.7658 -30.7404 -154.1258 91.5001 90.8067 -32.5787 -146.9529 -154.3516 82.263 -32.1112 -5.5741 176.1573 177.8781 -0.3905 -176.5256 3.6613 0.0087 -179.8044 6.0259 -175.6623 129.2124 -52.4758 -116.8609 61.451 0.3363 -179.9907 -178.0242 1.6488 0.4132 -178.962 -179.7718 0.8529 179.563 0.1031 -0.1177 -179.5776 -134.7133 46.9473 100.8834 -77.456 -20.8936 160.767 -179.8547 -0.4719 -0.4938 178.889 -118.3362 63.7152 129.8784 -48.0702 6.6458 -171.3029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 336 336 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 56 56 56 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= 25200 NPrTT= 127932 LenC2= 20964 LenP2D= 64410. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 3.67D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 336 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00108 0.00120 0.00374 0.00447 0.00569 0.00762 0.00863 0.00911 0.01053 0.01121 0.01288 0.01388 0.01578 0.01597 0.01922 0.01938 0.01964 0.01987 0.02044 0.02083 0.02091 0.02095 0.02126 0.02312 0.02553 0.02627 0.03077 0.03535 0.03718 0.03766 0.03799 0.03921 0.03996 0.04323 0.04521 0.04543 0.04651 0.04735 0.04856 0.04967 0.05036 0.05100 0.05210 0.05290 0.05361 0.05518 0.05592 0.05636 0.05705 0.05792 0.06002 0.06248 0.06291 0.06381 0.06826 0.07056 0.07160 0.07365 0.07430 0.07531 0.08125 0.08243 0.08477 0.08512 0.08622 0.08935 0.09732 0.10033 0.10239 0.11654 0.11875 0.12064 0.12231 0.13148 0.14479 0.14524 0.14765 0.15207 0.15895 0.15986 0.16000 0.16008 0.16026 0.16062 0.16102 0.16409 0.18297 0.19556 0.21735 0.22009 0.22571 0.23067 0.23131 0.23303 0.23650 0.23799 0.24638 0.24898 0.24982 0.25220 0.25401 0.25534 0.26339 0.26784 0.27142 0.27571 0.27692 0.28038 0.28308 0.28578 0.28826 0.28861 0.29471 0.30078 0.30453 0.30889 0.30974 0.31048 0.31265 0.31658 0.31942 0.32289 0.32390 0.32444 0.32572 0.32625 0.32678 0.32757 0.32856 0.32869 0.32889 0.32895 0.33054 0.33133 0.33257 0.33499 0.33519 0.33638 0.33938 0.34190 0.34205 0.34613 0.34748 0.35056 0.36065 0.37516 0.39671 0.41562 0.41749 0.43811 0.44431 0.45613 0.46084 0.46771 0.48333 0.48746 0.48861 0.49534 0.54264 0.92500 1.03085 RFO step: Lambda=-2.55724435D-08. 1 2 0.00129373 0.00000073 0.00000045 0.00000005 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 R57 R58 R59 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 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 2.80091 2.72515 2.67905 2.73184 2.65586 1.88155 2.35546 2.65664 1.88110 2.34809 2.96352 2.93440 2.94501 2.92000 2.94422 2.96316 2.10277 2.94772 2.92678 2.10081 2.93611 2.91121 2.10561 2.93396 2.09705 2.92036 2.09190 2.08804 2.95515 2.08146 2.08673 2.09379 2.08959 2.08749 2.09031 2.92099 2.09598 2.09395 2.09155 2.08812 2.08700 2.70188 2.67557 2.88517 2.09299 2.09276 2.66836 2.66933 2.06838 2.66321 2.07077 2.89647 2.09853 2.08679 2.66828 2.06847 2.89500 2.08573 2.09292 2.00142 2.05990 1.91146 1.91313 1.76122 1.90815 1.98397 1.94029 1.91955 1.94345 1.96215 1.81835 1.86985 2.07810 1.85300 1.87214 2.00176 2.01258 1.82800 1.91216 1.83970 1.85271 1.91427 1.97661 1.83892 2.02643 1.85647 1.83534 1.90335 1.99294 1.88595 1.85541 1.89271 1.93119 1.95621 1.91715 1.90260 1.90385 1.92470 1.85672 1.85378 1.94115 1.93612 1.91719 1.94498 1.87165 1.97641 1.87871 1.94075 1.90958 1.91439 1.83833 1.83448 1.95770 1.91168 1.95135 1.93126 1.87783 1.98837 1.87638 1.92381 1.89779 1.91186 1.86085 1.93384 1.91814 1.96545 1.87760 1.87916 1.88678 2.10630 2.11783 2.05548 1.99517 1.91192 1.91386 1.90937 1.88428 1.84294 2.13052 2.09146 2.06036 2.14060 2.08807 2.05451 2.11512 2.10200 2.06604 1.99232 1.96833 1.86120 1.88127 1.88223 1.87321 2.07047 2.08169 2.13098 2.00869 2.18121 2.09317 2.13964 1.90516 2.23838 1.97655 1.84360 1.96815 1.88220 1.90610 1.88205 2.15140 1.89408 2.23740 3.05384 -1.15701 0.99979 -1.26183 0.89302 2.94476 3.10279 -0.02212 1.35704 -2.87006 -0.81867 -0.00873 3.13577 0.02533 -3.09163 -2.96868 -0.69506 1.28537 -0.92284 1.35078 -2.95198 1.26065 -2.74892 -0.76849 2.84546 0.68909 -1.38795 0.82337 -1.33300 2.87315 -1.33732 2.78950 0.71246 0.97839 -1.14101 3.11412 2.90776 0.78836 -1.23969 -1.22841 2.93537 0.90732 0.90259 2.97532 -1.20329 -1.05726 1.01547 3.12004 3.06708 -1.14338 0.96120 0.90243 -3.13476 -1.10545 -1.23007 1.01593 3.04524 2.94165 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-0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00004 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 -0.00005 -0.00002 0.00004 0.00003 0.00010 -0.00006 -0.00012 -0.00002 0.00006 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00005 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00001 -0.00002 -0.00006 -0.00003 0.00000 0.00004 0.00008 0.00003 0.00000 0.00000 -0.00006 0.00006 -0.00002 0.00011 -0.00004 0.00000 -0.00010 0.00002 0.00000 0.00005 0.00006 -0.00009 -0.00002 0.00006 -0.00006 -0.00004 0.00004 0.00000 0.00002 0.00001 -0.00003 -0.00006 0.00006 -0.00004 0.00006 -0.00002 -0.00001 0.00003 0.00003 0.00001 -0.00004 -0.00001 -0.00002 0.00003 -0.00002 -0.00004 0.00000 0.00002 0.00000 -0.00005 0.00007 -0.00001 0.00001 -0.00008 0.00006 -0.00003 0.00000 0.00004 0.00006 0.00002 -0.00009 0.00000 0.00000 0.00000 -0.00005 0.00002 0.00003 0.00004 -0.00006 -0.00002 0.00004 -0.00001 0.00002 -0.00002 0.00004 -0.00002 -0.00004 -0.00001 0.00005 -0.00008 0.00004 0.00004 -0.00004 0.00007 0.00001 0.00007 -0.00002 -0.00008 -0.00006 0.00009 -0.00002 0.00042 0.00037 0.00033 -0.00014 -0.00011 -0.00013 0.00089 0.00108 0.00040 0.00051 0.00045 0.00005 0.00015 -0.00031 -0.00037 0.00018 0.00020 0.00020 0.00016 0.00017 0.00018 0.00019 0.00020 0.00021 0.00030 0.00032 0.00035 0.00026 0.00028 0.00030 0.00029 0.00032 0.00034 -0.00024 -0.00016 -0.00015 -0.00025 -0.00017 -0.00015 -0.00028 -0.00020 -0.00018 -0.00007 -0.00006 -0.00010 -0.00005 -0.00004 -0.00007 0.00000 0.00001 -0.00002 0.00009 0.00007 0.00010 0.00004 0.00001 0.00005 0.00010 0.00007 0.00010 -0.00061 -0.00065 -0.00056 -0.00059 -0.00063 -0.00054 -0.00065 -0.00068 -0.00060 -0.00022 -0.00029 -0.00024 -0.00020 -0.00027 -0.00022 -0.00020 -0.00027 -0.00022 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00004 -0.00003 -0.00003 0.00006 0.00003 0.00004 0.00016 0.00013 0.00015 0.00004 0.00000 0.00002 0.00019 0.00034 0.00010 0.00025 0.00020 0.00035 -0.00069 -0.00076 -0.00076 -0.00069 -0.00077 -0.00077 -0.00066 -0.00074 -0.00074 0.00016 0.00020 0.00018 0.00011 0.00016 0.00013 0.00008 0.00012 0.00010 0.00080 0.00087 0.00089 0.00089 0.00096 0.00098 0.00084 0.00091 0.00093 0.00039 0.00048 0.00044 0.00042 0.00051 0.00047 0.00037 0.00046 0.00042 0.00018 0.00016 0.00003 0.00001 -0.00014 -0.00015 0.00000 0.00000 -0.00047 -0.00045 -0.00059 -0.00057 -0.00056 -0.00053 -0.00004 -0.00005 -0.00006 -0.00007 0.00001 0.00014 0.00002 0.00014 0.00023 0.00005 0.00024 0.00006 0.00068 0.00079 0.00070 0.00081 0.00067 0.00078 -0.00023 -0.00003 -0.00036 -0.00017 -0.00174 -0.00180 -0.00184 -0.00191 -0.00177 -0.00184 2.80098 2.72520 2.67907 2.73174 2.65592 1.88157 2.35549 2.65669 1.88112 2.34812 2.96349 2.93438 2.94505 2.92001 2.94418 2.96324 2.10277 2.94772 2.92674 2.10081 2.93612 2.91120 2.10562 2.93394 2.09704 2.92038 2.09189 2.08804 2.95514 2.08146 2.08675 2.09379 2.08960 2.08750 2.09030 2.92102 2.09597 2.09395 2.09154 2.08812 2.08698 2.70187 2.67558 2.88520 2.09299 2.09275 2.66839 2.66932 2.06838 2.66319 2.07076 2.89642 2.09852 2.08678 2.66827 2.06847 2.89495 2.08571 2.09296 2.00145 2.06001 1.91140 1.91301 1.76120 1.90821 1.98397 1.94025 1.91955 1.94344 1.96215 1.81840 1.86986 2.07808 1.85298 1.87212 2.00176 2.01257 1.82804 1.91215 1.83968 1.85272 1.91425 1.97655 1.83889 2.02643 1.85651 1.83542 1.90338 1.99293 1.88595 1.85535 1.89277 1.93117 1.95631 1.91711 1.90260 1.90375 1.92473 1.85672 1.85383 1.94121 1.93603 1.91717 1.94504 1.87160 1.97637 1.87875 1.94075 1.90961 1.91440 1.83830 1.83441 1.95776 1.91164 1.95142 1.93124 1.87782 1.98840 1.87640 1.92381 1.89775 1.91185 1.86082 1.93387 1.91812 1.96541 1.87761 1.87918 1.88678 2.10625 2.11790 2.05547 1.99518 1.91184 1.91392 1.90934 1.88428 1.84298 2.13058 2.09148 2.06027 2.14060 2.08807 2.05451 2.11507 2.10202 2.06607 1.99236 1.96827 1.86118 1.88130 1.88222 1.87323 2.07045 2.08173 2.13095 2.00865 2.18121 2.09321 2.13956 1.90520 2.23841 1.97651 1.84367 1.96816 1.88227 1.90608 1.88197 2.15134 1.89417 2.23737 3.05426 -1.15664 1.00012 -1.26197 0.89291 2.94463 3.10367 -0.02104 1.35744 -2.86955 -0.81821 -0.00868 3.13592 0.02502 -3.09200 -2.96849 -0.69486 1.28558 -0.92268 1.35095 -2.95180 1.26084 -2.74872 -0.76828 2.84576 0.68942 -1.38760 0.82362 -1.33273 2.87345 -1.33703 2.78981 0.71280 0.97814 -1.14118 3.11397 2.90751 0.78819 -1.23985 -1.22869 2.93517 0.90714 0.90252 2.97526 -1.20338 -1.05731 1.01543 3.11997 3.06708 -1.14337 0.96117 0.90252 -3.13469 -1.10535 -1.23003 1.01594 3.04529 2.94174 -1.09547 0.93387 0.45622 -1.62922 2.57248 2.65885 0.57341 -1.50808 -1.52260 2.67515 0.59366 -0.86824 1.42638 -2.86002 3.11969 -0.86887 1.12792 1.13286 -2.85570 -0.85892 -1.28799 2.89106 0.86931 1.00153 -1.10261 -3.12435 2.97992 0.87579 -1.14596 0.91326 -1.19987 3.07813 -1.35473 2.81533 0.81015 2.89367 0.78054 -1.22463 0.46532 -2.76905 2.70314 -0.53124 -1.53354 1.51527 -2.51456 1.64453 -0.43929 -0.41522 -2.53932 1.66004 1.63645 -0.48765 -2.57147 -1.00572 1.08990 3.09827 1.12126 -3.06631 -1.05794 -3.12892 -1.03329 0.97508 -0.03029 2.09794 -2.09235 2.07079 -2.08417 0.00872 -2.14076 -0.01253 2.08036 -0.68511 -2.83478 1.43343 1.40703 -0.74265 -2.75762 -2.84887 1.28464 -0.73034 -0.14409 3.04274 3.08705 -0.00931 -3.05206 0.09190 -0.00064 -3.13986 0.24605 -2.94000 2.39708 -0.78897 -1.88873 1.20840 0.00977 -3.13983 -3.08840 0.04519 0.01022 -3.12078 -3.13370 0.01849 -3.12562 0.00001 0.02381 -3.13374 -3.06249 0.08233 1.01954 -2.11883 -0.99786 2.14696 3.11415 -0.00980 -0.03835 3.12088 -3.06354 0.10418 1.18608 -1.92938 -0.85463 2.31310 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000006 0.009301 0.001294 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.920767e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 2 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 19 20 21 21 22 22 23 23 23 24 24 27 27 27 11 23 25 27 26 53 26 28 56 28 8 11 12 17 9 13 29 10 16 30 14 18 31 15 32 14 33 34 15 35 36 37 38 39 40 19 41 42 43 44 45 20 21 20 46 47 22 24 48 25 49 26 50 51 25 52 28 54 55 1.4822 1.4421 1.4177 1.4456 1.4054 0.9957 1.2465 1.4058 0.9954 1.2426 1.5682 1.5528 1.5584 1.5452 1.558 1.568 1.1127 1.5599 1.5488 1.1117 1.5537 1.5405 1.1142 1.5526 1.1097 1.5454 1.107 1.1049 1.5638 1.1015 1.1043 1.108 1.1058 1.1046 1.1061 1.5457 1.1091 1.1081 1.1068 1.105 1.1044 1.4298 1.4158 1.5268 1.1076 1.1074 1.412 1.4125 1.0945 1.4093 1.0958 1.5327 1.1105 1.1043 1.412 1.0946 1.532 1.1037 1.1075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 25 26 28 8 8 8 11 11 12 7 7 7 9 9 13 8 8 8 10 10 16 9 9 9 14 14 18 1 1 1 7 7 15 7 7 7 14 14 33 8 8 8 15 15 35 10 10 10 12 12 37 11 11 11 13 13 39 9 9 9 19 19 41 7 7 7 43 43 44 10 10 20 16 16 16 20 20 46 18 18 19 18 18 24 20 20 25 1 1 1 26 26 50 21 21 25 2 2 22 3 3 4 2 2 2 28 28 54 5 5 6 1 2 3 5 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 23 27 53 56 11 12 17 12 17 17 9 13 29 13 29 29 10 16 30 16 30 30 14 18 31 18 31 31 7 15 32 15 32 32 14 33 34 33 34 34 15 35 36 35 36 36 12 37 38 37 38 38 13 39 40 39 40 40 19 41 42 41 42 42 43 44 45 44 45 45 20 21 21 20 46 47 46 47 47 19 22 22 24 48 48 25 49 49 26 50 51 50 51 51 25 52 52 22 24 24 4 23 23 28 54 55 54 55 55 6 27 27 114.6729 118.0238 109.5186 109.6144 100.9106 109.329 113.6733 111.1703 109.9818 111.3517 112.423 104.1837 107.1344 119.0665 106.1693 107.2657 114.6926 115.3121 104.7368 109.5585 105.407 106.1527 109.6796 113.2514 105.3623 116.1061 106.368 105.1574 109.0542 114.1868 108.057 106.3072 108.4442 110.6491 112.0823 109.8445 109.0111 109.0824 110.2774 106.382 106.2136 111.2196 110.9315 109.8469 111.4391 107.2378 113.2401 107.6419 111.1965 109.4109 109.6866 105.3288 105.1077 112.168 109.5312 111.8044 110.6532 107.5917 113.925 107.5084 110.2259 108.7354 109.5414 106.6186 110.8009 109.9012 112.6119 107.5788 107.6678 108.1045 120.682 121.3425 117.7701 114.3149 109.5451 109.6559 109.3988 107.9612 105.5928 122.0697 119.8317 118.0498 122.6475 119.6374 117.7149 121.1873 120.4357 118.3755 114.1517 112.777 106.6391 107.7886 107.8439 107.3269 118.6291 119.2721 122.096 115.0894 124.9742 119.9296 122.5924 109.1578 128.2496 113.248 105.6306 112.767 107.842 109.2115 107.8337 123.2662 108.5227 128.1935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 23 11 11 11 27 27 25 25 25 53 53 56 56 11 11 11 12 12 12 17 17 17 8 8 8 12 12 12 17 17 17 8 8 8 11 11 11 17 17 17 8 8 8 11 11 11 12 12 12 7 7 7 13 13 13 29 29 29 7 7 7 9 9 9 29 29 29 8 8 8 16 16 16 30 30 30 8 8 8 10 10 10 30 30 30 9 9 9 18 18 18 31 31 31 9 9 14 14 31 31 1 1 1 7 7 7 32 32 32 7 7 7 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 9 9 9 41 41 41 42 42 42 10 10 21 21 10 10 20 20 16 16 46 46 47 47 18 18 19 19 18 18 48 48 20 20 49 49 1 1 50 50 51 51 21 21 52 52 2 2 54 54 55 1 1 1 1 1 1 2 2 2 2 2 3 3 5 5 7 7 7 7 7 7 7 7 7 7 7 7 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 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 24 24 24 24 27 27 27 27 27 11 11 11 23 23 23 25 25 27 27 27 26 26 28 28 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 20 20 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 26 26 25 25 25 25 28 28 28 28 28 7 15 32 26 50 51 22 24 28 54 55 4 23 6 27 9 13 29 9 13 29 9 13 29 1 15 32 1 15 32 1 15 32 14 33 34 14 33 34 14 33 34 43 44 45 43 44 45 43 44 45 10 16 30 10 16 30 10 16 30 15 35 36 15 35 36 15 35 36 14 18 31 14 18 31 14 18 31 19 41 42 19 41 42 19 41 42 12 37 38 12 37 38 12 37 38 20 21 20 21 20 21 13 39 40 13 39 40 13 39 40 10 37 38 10 37 38 10 37 38 11 39 40 11 39 40 11 39 40 20 46 47 20 46 47 20 46 47 19 22 19 22 24 48 24 48 18 22 18 22 18 22 25 49 25 49 25 52 25 52 2 24 2 24 3 4 3 4 3 4 2 22 2 22 5 6 5 6 5 174.9722 -66.2916 57.2839 -72.2977 51.1662 168.7222 177.7765 -1.2672 77.7528 -164.4421 -46.9061 -0.5003 179.6661 1.4514 -177.1374 -170.0926 -39.8237 73.6464 -52.8749 77.3939 -169.1359 72.2297 -157.5015 -44.0313 163.0329 39.482 -79.5234 47.1754 -76.3754 164.6191 -76.6229 159.8263 40.8209 56.0575 -65.3752 178.4258 166.6025 45.1697 -71.0293 -70.3828 168.1845 51.9855 51.7148 170.4733 -68.9434 -60.5766 58.1819 178.7652 175.7308 -65.5107 55.0726 51.7053 -179.6085 -63.3377 -70.4775 58.2086 174.4794 168.5441 -62.7698 53.5011 26.1747 -93.3097 147.4245 152.3746 32.8901 -86.3757 -87.2016 153.3139 34.0481 -49.7338 81.7426 -163.853 178.7569 -49.7667 64.6377 64.9195 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.23179999999974 AuxInfo=1/0/N:17,19,24,16,21,13,15,14,12,22,27,23,20,25,18,10,9,8,11,28,26,7,5,6,3,4,2,1/CRV:3.3,5.3,10.3,13.3,14.3,15.3,20.3,21.3,24.1,26.1/rA:56OOOO1OO1CCCCCCCCCCCC3CC3C3C3CC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s1s7;s7;s8;s10s12;s11s13;s9;s7;s10;s16;s18s19;s18;s20;s1;s21;s2s22s24;s3s4s23;s2;s5s6s27;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s19;s19;s21;s22;s23;s23;s24;s3;s27;s27;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2513528 0.0972063 0.0792282 -18.76226 -10.04775 -10.04170 -9.97438 -9.96170 -9.95344 -9.93085 -9.90155 -9.89410 -9.89406 -9.89394 -9.89308 -9.89254 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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 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 -0.5951 0.6719 -1.3693 1.6372 -158.0400 -155.4497 -164.7505 -6.8077 -9.5648 -8.1801 1.3734 3.9637 -5.3371 -6.8077 -9.5648 -8.1801 59.6155 53.3359 -27.0469 -8.8979 99.9325 -65.5935 5.9517 4.9837 -31.7177 -44.2599 -10342.4394 -4072.9404 -1342.7611 -525.3979 163.1733 69.8808 -114.1575 189.1083 -2.5637 -2404.4671 -2258.3420 -915.2033 -138.2151 -80.5802 -14.7770 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.23179999999974 AuxInfo=1/0/N:17,19,24,16,21,13,15,14,12,22,27,23,20,25,18,10,9,8,11,28,26,7,5,6,3,4,2,1/CRV:3.3,5.3,10.3,13.3,14.3,15.3,20.3,21.3,24.1,26.1/rA:56OOOO1OO1CCCCCCCCCCCC3CC3C3C3CC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s1s7;s7;s8;s10s12;s11s13;s9;s7;s10;s16;s18s19;s18;s20;s1;s21;s2s22s24;s3s4s23;s2;s5s6s27;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s19;s19;s21;s22;s23;s23;s24;s3;s27;s27;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2695513 0.0833919 0.0712805 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 317 317 318 318 318 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 25200 NPrTT= 127932 LenC2= 20544 LenP2D= 62939. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 3.93D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 309 310 313 315 316 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1304.19438872584 -1304.17865968533 0.015729040507 -1304.62465086249 -0.445991177157 -1304.37975583599 0.244895026501 -1304.75997271849 -0.380216882496 -1304.79273347052 -0.032760752038 -1304.79442824332 -0.001694772795 -1304.79467125830 -0.000243014979 -1304.79469376161 -0.000022503317 -1304.79498904551 -0.000295283895 -1304.79499350119 -0.000004455684 -1304.79499277270 0.000000728491 -1304.79499959859 -0.000006825884 -1304.79499996618 -0.000000367595 -1304.79499997791 -0.000000011728 -1304.79499997868 -0.000000000775 -1304.79499997878 -0.000000000093 -1304.79499997880 -0.000000000025 -1304.79499998 18 1.299824449103e+03 -8.545464004151e+03 3.192269916216e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361382 IEndB= 361382 NGot= 939524096 MDV= 939292587 LenX= 939292587 LenY= 939179250 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.34133755e-01 2.64329507e-01 -5.38727682e-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 54 55 56 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002185675 -0.003072432 -0.011811348 0.005243120 -0.005305649 0.009921942 -0.003788277 0.027777680 -0.011769308 -0.027883658 -0.063227982 0.019829622 -0.006050161 0.002709593 -0.030712418 -0.004272592 0.031514814 0.064415115 -0.008087937 -0.001870312 0.013636439 -0.003750296 0.000338570 -0.000743788 -0.006043087 -0.013589545 -0.004296523 -0.004956454 -0.010602888 -0.009132509 0.003045292 -0.005825458 -0.004939288 0.004034449 0.008427761 -0.000798585 0.010882942 0.000853470 0.002012820 0.001530676 -0.001666160 -0.008186809 0.000853202 0.002629277 0.009835711 -0.004353417 -0.010992476 0.000158551 -0.001662109 -0.000300271 -0.005286407 -0.002773561 -0.000545646 -0.000227753 0.000931960 -0.005428481 0.013122641 0.004506487 -0.002056971 0.003195829 -0.002071867 0.002474512 -0.006922684 -0.005313665 0.001258586 -0.007763780 0.004950507 0.010488480 -0.006500148 0.001945774 0.005121135 -0.007449425 0.003783785 -0.005206787 0.014242636 0.021160524 0.051631483 -0.010273259 0.017318348 -0.002974433 0.007028359 0.010240593 -0.022396811 -0.048203410 0.001318043 0.002473985 -0.002837897 0.005960920 0.004436722 0.002823588 -0.004658737 0.003505352 0.004273790 0.003068118 -0.003474374 -0.001210633 -0.000363444 -0.001672968 -0.001902698 0.000854283 -0.001859360 0.001375048 -0.002731960 -0.000447325 0.000915094 0.000651472 -0.000729241 0.002564102 0.000621394 -0.001116181 0.000306591 -0.003040701 -0.001242176 -0.000442373 -0.001517888 -0.000574523 0.002592995 -0.000461751 0.001246113 -0.000922315 -0.000134462 0.000958586 -0.001371186 -0.000642671 -0.000730826 0.000439478 -0.002594406 -0.002517135 0.006335933 -0.002714361 0.004101348 -0.003017018 0.000831991 -0.005406853 -0.004347198 -0.001055090 0.001742682 0.000166458 0.001852925 -0.001012184 -0.002905458 0.001243673 0.000779335 0.000052697 0.002395401 -0.000760611 0.003627860 -0.001086653 0.002650150 0.003074907 -0.008886503 0.000052086 0.009154581 0.001625113 0.002564542 -0.001528819 0.000053271 -0.003733594 0.002063113 -0.002982448 0.005979610 -0.006805098 -0.000208283 0.004735855 0.001322625 0.000996506 -0.000112072 0.003819608 0.064415115 0.011453463 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1304.82170179241 -1304.82172251265 -0.000020720237 -1304.82172242059 0.000000092059 -1304.82172263581 -0.000000215222 -1304.82172268460 -0.000000048795 -1304.82172269675 -0.000000012148 -1304.82172269713 -0.000000000381 -1304.82172269714 -0.000000000006 -1304.82172269719 -0.000000000047 -1304.82172270 9 1.298519462896e+03 -8.423677321312e+03 3.132184475696e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361382 IEndB= 361382 NGot= 939524096 MDV= 939292587 LenX= 939292587 LenY= 939179250 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-0.206536 -0.185833 -0.064293 -0.058144 -0.033867 -0.019401 0.018541 0.025782 0.054100 0.056878 0.074250 0.078582 0.081736 0.087796 0.095099 0.098826 0.105626 0.108749 0.112848 0.118449 0.122049 0.132859 0.133805 0.136929 0.138539 0.141297 0.144756 0.145392 0.148142 0.150176 0.152910 0.159292 0.160496 0.163674 0.165725 0.167559 0.178369 0.179705 0.181217 0.182579 0.189830 0.192432 0.199039 0.202674 0.206617 0.210652 0.213666 0.217694 0.220056 0.222698 0.229460 0.233886 0.241241 0.244698 0.246371 0.253251 0.264252 0.268290 0.272101 0.276650 0.285335 0.286018 0.291768 0.292525 0.300035 0.302504 0.309987 0.313414 0.319250 0.322243 0.325918 0.329421 0.330873 0.339342 0.340565 0.351197 0.357400 0.358436 0.360925 0.366616 0.369738 0.380762 0.381013 0.385737 0.392789 0.395201 0.398049 0.404230 0.411037 0.414348 0.417999 0.418638 0.426044 0.434046 0.436055 0.447591 0.455911 0.461928 0.466311 0.467639 0.473131 0.479374 0.482731 0.484993 0.495361 0.502297 0.506953 0.519354 0.527287 0.542195 0.546915 0.560378 0.562345 0.573673 0.582087 0.590380 0.591279 0.596186 0.604957 0.620123 0.622462 0.632971 0.634735 0.644935 0.655947 0.659873 0.663297 0.670106 0.678861 0.709252 0.711068 0.712260 0.734048 0.747085 0.752876 0.762274 0.771141 0.786410 0.801925 0.818076 0.836595 0.842666 0.850173 0.853098 0.860394 0.870989 0.879425 0.880791 0.892508 0.898211 0.906809 0.912845 0.922400 0.932388 0.963968 0.964643 0.972987 0.977468 0.988622 0.992174 1.000687 1.015590 1.021224 1.038605 1.047137 1.071833 1.074995 1.077272 1.078648 1.091962 1.104043 1.115355 1.127136 1.130229 1.141676 1.154129 1.166642 1.173614 1.180116 1.189368 1.202761 1.227961 1.237893 1.243133 1.244352 1.270811 1.277833 1.297705 1.313096 1.327298 1.348685 1.375386 1.406774 1.415963 1.473988 1.483134 1.498143 1.543974 1.555289 1.563513 1.574733 1.607393 1.670052 1.674060 1.815108 1.825565 22.331901 22.356084 22.358846 22.481660 22.545320 22.561193 22.571090 22.588134 22.615261 22.620181 22.643231 22.660804 22.666785 22.693962 22.707769 22.720684 22.731613 22.740499 22.744884 22.751709 22.761223 22.818752 41.434948 41.438831 41.512116 41.514086 41.563875 41.576634 29.116349 29.116314 29.116071 29.116895 29.117107 29.117191 15.957531 15.957778 15.957087 15.956977 15.956404 15.958138 15.954388 15.954006 15.953946 15.957559 15.953950 15.958122 15.957811 15.952688 15.956462 15.957621 15.957339 15.956770 15.957030 15.956886 15.956786 15.955870 2.507399 2.509495 2.542508 2.867131 2.753217 2.593095 1.395998 1.409097 1.461747 1.445175 1.595859 1.606209 1.558607 1.546480 1.645509 1.479543 1.584412 1.520204 1.817002 1.471660 1.666563 1.482362 1.573036 1.358549 1.590418 1.553234 1.372104 1.484801 1.566478 1.352364 1.290165 1.270281 1.356823 1.308647 2.100769 1.890710 1.437551 1.371192 1.329427 1.198244 1.291007 1.182132 1.496807 1.436843 1.346310 1.309534 2.040170 1.307763 2.220462 1.333338 1.272480 1.311715 1.214577 1.334770 1.367712 1.286226 1.276951 1.386583 1.246787 2.376693 1.896829 2.361744 1.487931 1.732384 1.369441 1.445199 1.444866 1.773291 1.495074 1.975013 2.192426 1.906160 1.453319 1.203449 2.254815 1.623787 2.273917 2.272835 1.373991 1.602680 1.777643 1.724555 1.750538 1.914149 1.199099 1.150356 1.318300 1.352883 1.421840 1.504263 1.344997 1.320584 1.192080 1.447451 1.425679 1.383108 1.383000 1.589386 1.788188 1.742206 1.765472 1.733673 1.544808 1.324018 1.426958 1.297503 1.301933 1.317757 1.246558 1.218996 1.244287 1.576179 1.437411 1.563220 1.306553 1.422265 1.600287 1.299646 1.496188 1.600249 1.484432 1.327787 1.332336 1.446730 1.423258 1.466958 1.699796 1.403851 1.554215 1.586620 1.549205 1.597690 1.539881 1.609473 1.544394 1.479816 1.613452 1.699221 1.694292 1.478863 1.340281 1.601132 1.534731 1.895484 1.963809 1.818824 1.874416 1.680479 1.785072 1.614771 1.904589 1.933461 1.768184 1.625730 1.843420 2.175668 1.823837 1.952470 1.783467 1.754411 2.235435 1.994084 1.967090 2.035963 1.813278 1.914153 2.231237 2.184520 2.032627 2.348403 2.168713 2.063832 2.374753 2.049581 2.605274 2.298646 3.054630 2.943986 2.165895 2.071424 2.059033 2.090898 1.978618 2.119603 1.881359 2.229933 2.220739 2.186058 2.124839 2.284504 2.639944 2.160385 2.603060 2.484484 2.419568 2.246624 2.662768 2.444893 2.187593 2.031200 2.475272 2.119448 2.097003 2.276012 2.145035 2.362006 2.618428 2.441128 2.602303 2.469271 2.393071 2.519893 2.225229 2.333702 2.122112 2.718027 2.810073 2.902942 2.669091 2.606333 2.641768 2.421561 2.648523 2.759275 2.786076 2.875699 2.799184 2.748097 2.870828 2.874269 2.983647 2.910176 2.910894 2.762428 2.949657 2.957131 2.896730 2.923370 2.811302 2.983888 2.959394 2.911332 2.692883 2.823013 2.760726 2.778261 2.939918 2.953965 2.958303 2.893437 2.795551 2.879803 2.840308 2.837122 2.875701 2.916484 2.746870 2.738939 2.849935 2.767404 2.807851 2.842448 3.008537 2.890910 2.961505 3.015574 2.918745 3.279871 3.058457 3.021335 2.947670 3.333005 3.515022 4.394928 4.566918 3.283931 5.163574 5.109625 5.379641 5.204345 57.409160 57.405443 57.405506 57.416946 57.386070 57.409478 57.393180 57.407550 57.413227 57.410823 57.404965 57.408386 57.406214 57.390498 57.384207 57.395016 57.391830 57.388042 57.394910 57.394097 57.395691 57.386817 105.854401 105.854926 105.842870 105.843089 105.841032 105.842717 1.298519462896D+03 PT20745S Mon Mar 5 09:10:41 2018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13233 0.85938 0.94077 0.91580 1.27293 0.98652 1.18024 0.43289 0.16142 0.38119 1.13229 0.85935 0.94409 0.89739 1.08561 1.16861 1.19598 0.24867 0.34574 0.36894 1.13232 0.85942 0.95271 0.87069 1.04683 1.17177 1.24484 0.25539 0.38739 0.49629 1.13246 0.85922 0.97530 0.82768 1.22937 1.13866 1.04404 0.35358 0.28698 0.35895 1.13232 0.85943 0.95142 0.87203 1.20777 1.11077 1.14579 0.45796 0.33556 0.35371 1.13247 0.85919 0.97877 0.82316 1.07020 1.16305 1.17336 0.36140 0.31509 0.29572 1.17435 0.81384 0.72154 0.53435 0.86499 0.85442 0.86373 -0.08779 -0.04605 -0.05630 1.17434 0.81395 0.71717 0.62469 0.87390 0.87876 0.86307 0.13858 0.04245 0.05310 1.17430 0.81401 0.71532 0.61978 0.87436 0.88009 0.86830 0.05660 0.07590 -0.00942 1.17427 0.81399 0.71566 0.62757 0.86744 0.89184 0.88058 0.06648 0.11525 0.06625 1.17446 0.81384 0.74103 0.61006 0.95231 0.75298 0.83836 0.19600 -0.00778 0.07770 1.17424 0.81410 0.71858 0.66151 0.89920 0.89228 0.88461 0.17000 0.12886 0.14051 1.17425 0.81408 0.71992 0.64583 0.90818 0.86074 0.90680 0.15762 0.10297 0.22998 1.17425 0.81411 0.71770 0.66958 0.89170 0.88893 0.88985 0.16580 0.12677 0.16906 1.17425 0.81414 0.72162 0.62926 0.87406 0.90195 0.90416 0.09846 0.18093 0.19195 1.17426 0.81414 0.71807 0.66254 0.87565 0.89228 0.90192 0.12657 0.18850 0.17099 1.17420 0.81420 0.72505 0.71269 0.89345 0.91600 0.92119 0.18803 0.23196 0.24192 1.17431 0.81373 0.74851 0.42967 0.87819 0.85526 0.88317 0.05035 0.00898 -0.13343 1.17421 0.81415 0.71984 0.67025 0.89533 0.89744 0.90070 0.16411 0.14801 0.18790 1.17435 0.81376 0.75232 0.41501 0.88421 0.83837 0.87985 -0.06190 0.07493 -0.07941 1.17432 0.81391 0.74710 0.56934 0.88362 0.85511 0.89749 0.11114 0.15994 0.20428 1.17427 0.81394 0.74290 0.59205 0.89924 0.85741 0.90140 0.15150 0.19329 0.25136 1.17431 0.81412 0.74754 0.61844 0.83756 0.83546 0.95897 0.08807 0.09553 0.18926 1.17425 0.81401 0.74190 0.55200 0.89384 0.88898 0.88574 0.13813 0.23012 0.12804 1.17442 0.81392 0.77639 0.29641 0.77438 0.86700 0.91469 0.01120 0.02364 -0.01823 1.17464 0.81398 0.81910 0.19380 0.92832 0.80067 0.72625 0.10391 0.08000 0.15600 1.17432 0.81414 0.74732 0.64542 0.88954 0.79993 0.93630 0.14944 0.05804 0.18009 1.17461 0.81392 0.81524 0.20470 0.76023 0.89922 0.80231 0.15216 0.11345 0.06184 0.51599 0.28759 0.51383 0.27639 0.50957 0.27689 0.51605 0.19798 0.51433 0.24647 0.51234 0.26487 0.51563 0.22998 0.51989 0.27478 0.51612 0.27305 0.51786 0.28753 0.51809 0.26029 0.51256 0.26444 0.51559 0.27168 0.51555 0.27221 0.51591 0.26611 0.51341 0.25627 0.51774 0.27039 0.51161 0.26081 0.51258 0.25767 0.51951 0.25179 0.51577 0.21382 0.51169 0.26711 0.50558 0.23778 0.51415 0.19741 0.47185 0.15540 0.50568 0.24490 0.50793 0.25059 0.47073 0.14925 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 54 55 56 O O O O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.263453 -0.246666 -0.417670 -0.206231 -0.426782 -0.172409 0.362915 -0.180011 -0.069240 -0.219313 -0.148979 -0.483898 -0.520371 -0.507751 -0.490785 -0.524921 -0.818688 0.291265 -0.571944 0.308494 -0.416246 -0.577360 -0.359259 -0.447003 0.366172 0.203334 -0.394533 0.202315 0.196416 0.209783 0.213547 0.285966 0.239195 0.222790 0.254399 0.205336 0.210826 0.194605 0.221622 0.223005 0.212733 0.212241 0.217976 0.230316 0.211873 0.227579 0.229743 0.228698 0.270410 0.221207 0.256642 0.288441 0.372750 0.249421 0.241479 0.380019 0.00000 -18.76537 -10.05094 -10.04392 -9.98040 -9.96520 -9.95929 -9.93538 -9.90724 -9.90205 -9.90101 -9.89832 -9.89814 -9.89809 -9.89437 -9.89280 -9.89228 -9.89122 -9.88879 -9.88629 -9.88383 -9.88212 -9.87505 -9.86754 -1.03088 -1.02453 -0.97539 -0.95166 -0.94821 -0.93514 -0.78550 -0.76820 -0.73323 -0.70838 -0.70468 -0.68590 -0.67653 -0.66717 -0.64934 -0.63648 -0.61554 -0.58811 -0.57810 -0.56763 -0.55355 -0.54958 -0.53378 -0.51708 -0.50213 -0.48771 -0.47329 -0.46921 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-0.000022409 -0.000022278 -0.000000421 0.000000424 -0.000002591 0.000003749 -0.000002737 -0.000000233 0.000001848 -0.000009098 0.000011985 0.000001175 0.000005673 -0.000009587 0.000003847 -0.000006297 -0.000006775 0.000006766 -0.000006145 -0.000006845 0.000005430 0.000004744 0.000000939 -0.000003625 -0.000000464 0.000001723 0.000011297 -0.000000717 0.000000555 0.000011044 -0.000008836 -0.000000846 -0.000010323 0.000012278 -0.000006856 -0.000005792 -0.000003749 -0.000007946 0.000002674 -0.000001706 0.000018545 -0.000004854 0.000003240 0.000009991 0.000001280 0.000001503 -0.000011493 0.000005767 -0.000005288 -0.000010403 0.000006738 -0.000004060 -0.000000361 -0.000007030 0.000000068 0.000008600 -0.000001539 0.000005740 0.000008836 0.000008881 -0.000009019 0.000003826 -0.000009172 0.000009413 0.000011803 0.000002457 -0.000001922 -0.000026973 0.000005102 -0.000008861 -0.000024864 0.000002352 -0.000006669 0.000010745 -0.000010673 0.000001313 -0.000029434 -0.000003561 -0.000006153 0.000009849 0.000003988 -0.000006845 0.000010424 -0.000005333 0.000002469 0.000006809 360.23179999999974 AuxInfo=1/0/N:17,19,24,16,21,13,15,14,12,22,27,23,20,25,18,10,9,8,11,28,26,7,5,6,3,4,2,1/CRV:3.3,5.3,10.3,13.3,14.3,15.3,20.3,21.3,24.1,26.1/rA:56OOOO1OO1CCCCCCCCCCCC3CC3C3C3CC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s1s7;s7;s8;s10s12;s11s13;s9;s7;s10;s16;s18s19;s18;s20;s1;s21;s2s22s24;s3s4s23;s2;s5s6s27;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s19;s19;s21;s22;s23;s23;s24;s3;s27;s27;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000265323 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C22H28O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 360.23179999999974 0 1 AuxInfo=1/0/N:17,19,24,16,21,13,15,14,12,22,27,23,20,25,18,10,9,8,11,28,26,7,5,6,3,4,2,1/CRV:3.3,5.3,10.3,13.3,14.3,15.3,20.3,21.3,24.1,26.1/rA:56OOOO1OO1CCCCCCCCCCCC3CC3C3C3CC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s1s7;s7;s8;s10s12;s11s13;s9;s7;s10;s16;s18s19;s18;s20;s1;s21;s2s22s24;s3s4s23;s2;s5s6s27;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s19;s19;s21;s22;s23;s23;s24;s3;s27;s27;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4123.inp" -scrdir="/scratch/" chk=000265323-Freq.chk nprocshared=4 mem=7GB #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 000265323 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000503 0.000123 0.124428 0.022989 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.448362e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2688.1516358265 336 784 336 104 104 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 56 56 56 1.00e+00 60 F C22H28O6 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 0 0 0 360.23179999999974 AuxInfo=1/0/N:17,19,24,16,21,13,15,14,12,22,27,23,20,25,18,10,9,8,11,28,26,7,5,6,3,4,2,1/CRV:3.3,5.3,10.3,13.3,14.3,15.3,20.3,21.3,24.1,26.1/rA:56OOOO1OO1CCCCCCCCCCCC3CC3C3C3CC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s1s7;s7;s8;s10s12;s11s13;s9;s7;s10;s16;s18s19;s18;s20;s1;s21;s2s22s24;s3s4s23;s2;s5s6s27;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s19;s19;s21;s22;s23;s23;s24;s3;s27;s27;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2695513 0.0833919 0.0712805 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= 25200 NPrTT= 127932 LenC2= 20544 LenP2D= 62939. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 3.93D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 309 310 312 314 314 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1304.23220713915 -1304.13243003255 0.099777106593 -1304.59027922810 -0.457849195541 -1304.40984002484 0.180439203252 -1304.76332405446 -0.353484029615 -1304.81910625656 -0.055782202099 -1304.82124263240 -0.002136375840 -1304.82169277023 -0.000450137831 -1304.82172892525 -0.000036155025 -1304.82174276363 -0.000013838380 -1304.82190467722 -0.000161913586 -1304.82191192044 -0.000007243221 -1304.82190869815 0.000003222293 -1304.82191269504 -0.000003996894 -1304.82191286132 -0.000000166282 -1304.82191286468 -0.000000003361 -1304.82191286518 -0.000000000498 -1304.82191286524 -0.000000000054 -1304.82191287 18 1.298518321281e+03 -8.423676055685e+03 3.132184185713e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 361942 IEndB= 361942 NGot= 939524096 MDV= 939292027 LenX= 939292027 LenY= 939178690 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 939523196 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= 690000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.41D-14 1.00D-09 XBig12= 3.45D+02 9.00D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.41D-14 1.00D-09 XBig12= 1.39D+02 4.36D+00. 168 vectors produced by pass 2 Test12= 2.41D-14 1.00D-09 XBig12= 2.80D-01 4.99D-02. 168 vectors produced by pass 3 Test12= 2.41D-14 1.00D-09 XBig12= 2.30D-04 1.31D-03. 99 vectors produced by pass 4 Test12= 2.41D-14 1.00D-09 XBig12= 2.90D-08 1.87D-05. 11 vectors produced by pass 5 Test12= 2.41D-14 1.00D-09 XBig12= 5.36D-12 3.32D-07. 3 vectors produced by pass 6 Test12= 2.41D-14 1.00D-09 XBig12= 2.86D-15 2.86D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 785 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.147 -18.719 237.805 0.671 9.958 207.887 450.471 -54.672 410.530 -0.982 26.425 409.323 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12896.700S Mon Mar 5 10:04:41 2018 -18.82407 -18.81796 -18.79708 -18.78264 -18.77723 -18.76536 -10.05094 -10.04392 -9.98040 -9.96520 -9.95929 -9.93538 -9.90726 -9.90206 -9.90102 -9.89833 -9.89816 -9.89811 -9.89439 -9.89281 -9.89228 -9.89123 -9.88880 -9.88629 -9.88384 -9.88210 -9.87508 -9.86755 -1.03088 -1.02453 -0.97539 -0.95166 -0.94821 -0.93513 -0.78551 -0.76821 -0.73324 -0.70839 -0.70469 -0.68589 -0.67653 -0.66716 -0.64934 -0.63648 -0.61554 -0.58811 -0.57810 -0.56763 -0.55356 -0.54958 -0.53378 -0.51709 -0.50213 -0.48772 -0.47330 -0.46921 -0.45502 -0.45384 -0.44820 -0.44160 -0.42881 -0.42332 -0.42051 -0.41762 -0.41351 -0.41237 -0.40120 -0.39173 -0.38675 -0.38536 -0.37345 -0.37011 -0.36547 -0.36223 -0.35870 -0.35359 -0.34827 -0.34145 -0.33708 -0.33327 -0.33122 -0.32757 -0.32097 -0.31630 -0.31057 -0.30731 -0.30052 -0.29071 -0.28724 -0.28542 -0.28227 -0.27704 -0.27622 -0.26803 -0.26452 -0.25837 -0.25233 -0.24967 -0.24547 -0.23915 -0.23680 -0.21173 -0.20653 -0.18583 -0.06430 -0.05814 -0.03387 -0.01941 0.01854 0.02578 0.05409 0.05687 0.07423 0.07858 0.08173 0.08779 0.09509 0.09882 0.10563 0.10874 0.11285 0.11844 0.12204 0.13285 0.13379 0.13692 0.13854 0.14129 0.14475 0.14539 0.14813 0.15018 0.15290 0.15929 0.16049 0.16368 0.16572 0.16756 0.17837 0.17970 0.18121 0.18258 0.18983 0.19243 0.19904 0.20267 0.20661 0.21065 0.21365 0.21769 0.22005 0.22269 0.22946 0.23389 0.24124 0.24470 0.24637 0.25325 0.26425 0.26828 0.27209 0.27664 0.28533 0.28601 0.29178 0.29252 0.30002 0.30249 0.30998 0.31341 0.31923 0.32223 0.32590 0.32940 0.33086 0.33933 0.34056 0.35119 0.35739 0.35842 0.36090 0.36660 0.36971 0.38075 0.38099 0.38572 0.39279 0.39517 0.39804 0.40419 0.41104 0.41435 0.41799 0.41861 0.42597 0.43404 0.43604 0.44758 0.45590 0.46191 0.46629 0.46762 0.47311 0.47937 0.48272 0.48499 0.49534 0.50229 0.50693 0.51935 0.52728 0.54219 0.54691 0.56034 0.56234 0.57356 0.58203 0.59037 0.59127 0.59616 0.60495 0.62012 0.62245 0.63297 0.63473 0.64494 0.65589 0.65985 0.66329 0.67012 0.67887 0.70923 0.71106 0.71228 0.73403 0.74705 0.75287 0.76227 0.77113 0.78638 0.80182 0.81809 0.83658 0.84266 0.85017 0.85309 0.86039 0.87095 0.87942 0.88078 0.89249 0.89822 0.90679 0.91283 0.92239 0.93239 0.96396 0.96464 0.97297 0.97745 0.98859 0.99217 1.00069 1.01557 1.02118 1.03861 1.04713 1.07185 1.07497 1.07727 1.07864 1.09197 1.10404 1.11535 1.12712 1.13024 1.14168 1.15413 1.16665 1.17361 1.18011 1.18937 1.20275 1.22795 1.23788 1.24313 1.24435 1.27083 1.27784 1.29771 1.31309 1.32730 1.34869 1.37539 1.40676 1.41598 1.47399 1.48313 1.49814 1.54396 1.55530 1.56351 1.57472 1.60739 1.67007 1.67407 1.81510 1.82555 22.33189 22.35608 22.35884 22.48165 22.54531 22.56119 22.57108 22.58812 22.61526 22.62017 22.64323 22.66080 22.66679 22.69396 22.70776 22.72067 22.73160 22.74049 22.74487 22.75170 22.76121 22.81874 41.43495 41.43883 41.51211 41.51409 41.56387 41.57664 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 54 55 56 O O O O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.267755 -0.254641 -0.416438 -0.225231 -0.418412 -0.200931 0.321351 -0.173424 -0.083014 -0.212148 -0.085402 -0.481758 -0.491694 -0.489546 -0.515210 -0.505888 -0.795649 0.285144 -0.568517 0.304112 -0.430011 -0.565924 -0.370067 -0.395242 0.382325 0.192309 -0.395364 0.191404 0.197148 0.211966 0.212821 0.248632 0.227933 0.223695 0.261098 0.193418 0.206598 0.196986 0.209664 0.234054 0.206215 0.206954 0.209779 0.241423 0.207700 0.225098 0.236120 0.226390 0.259653 0.240260 0.267667 0.230280 0.379115 0.277387 0.244266 0.383302 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O O O C C C C C C C C C C C C C C C C C C C C C C -0.267755 -0.254641 -0.037323 -0.225231 -0.035111 -0.200931 0.321351 0.023724 0.128952 0.000673 0.163231 -0.030130 -0.037178 -0.085962 -0.071492 -0.092719 -0.136746 0.285144 -0.107299 0.304112 -0.203621 -0.306271 0.137861 -0.164962 0.382325 0.192309 0.126288 0.191404 0.00000 -3.33273040e-01 4.12330937e-01 9.51818045e-02 2.99147357e+02 -1.87189490e+01 2.37805090e+02 6.71236190e-01 9.95840860e+00 2.07887103e+02 -4.8495 0.0007 0.0008 0.0011 7.0909 12.2964 15.4819 22.1797 29.7470 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.3218 21.9163 29.6686 33.7669 36.1225 43.7207 56.4375 88.8269 91.6501 115.2684 131.6454 138.0552 149.1370 161.2199 193.7931 204.7124 218.2066 235.2280 253.6494 259.8222 269.0920 286.3428 295.8065 313.9156 336.1933 347.5575 387.5057 414.3143 420.0152 438.2676 441.8541 455.8556 469.1992 477.5782 486.4876 488.3890 531.3709 540.4002 546.0514 555.4208 558.1393 603.4431 610.5593 625.3617 627.5291 635.4926 649.6978 675.8341 690.2518 706.4973 738.2217 774.6722 799.0271 812.6069 815.0778 821.1098 825.6067 841.0848 850.9606 871.3496 892.5339 912.7124 917.9527 938.8596 948.9847 961.6057 967.0693 982.0609 994.1611 1000.3331 1002.7601 1006.2767 1015.4716 1019.2548 1020.8129 1035.8599 1056.0072 1065.4033 1079.1577 1084.9155 1092.5128 1104.7441 1121.3354 1133.9299 1139.2743 1154.5685 1166.5721 1178.4697 1193.9570 1202.7773 1207.1454 1226.8059 1227.6563 1234.5678 1239.4524 1248.6576 1251.3016 1254.8559 1256.1149 1265.0757 1272.4631 1278.7219 1289.4379 1295.9190 1308.9518 1309.8399 1325.5687 1330.2981 1343.0687 1344.7700 1350.8443 1353.7744 1356.8015 1363.3412 1370.3624 1372.5409 1377.0191 1389.9876 1422.2301 1429.1089 1444.3904 1455.2022 1460.1574 1468.1319 1469.7403 1473.8330 1478.3531 1487.4474 1493.1480 1498.7026 1580.0992 1621.8234 1677.7073 1692.8765 2913.1465 2932.8962 2949.2775 2963.5342 2971.0048 2973.6940 2978.4643 2980.6171 2992.4416 2993.4050 2995.4909 2997.1308 3013.3923 3018.0946 3032.2876 3035.3992 3052.6876 3054.6894 3061.2551 3063.5329 3075.6973 3077.3685 3087.4704 3137.2774 3139.3039 3159.3717 3512.3153 3518.6838 7.5186 7.2179 7.0707 8.3696 5.8332 7.4295 5.3990 4.0409 5.1061 2.9615 3.2381 2.5740 1.2230 3.4739 3.5631 2.8271 3.3716 3.5104 3.8488 3.4162 2.6290 3.8990 4.2970 3.6269 3.0712 3.1779 3.2471 3.5192 2.9371 2.8861 2.6687 4.1662 2.9134 2.6143 2.7585 1.9952 4.2738 3.9130 3.6110 3.6681 3.0423 4.7074 4.8694 1.4609 1.4632 3.5766 3.7685 3.0244 2.4895 4.6811 3.0656 2.1761 2.9653 1.6355 1.6225 4.1483 4.4257 2.2163 2.3699 3.5687 1.5648 2.2407 2.1305 1.4078 2.2293 2.5265 2.0541 2.6680 2.0187 2.5513 2.1858 2.2144 3.0531 2.5057 2.4998 2.3351 2.8158 2.6880 1.8833 1.7869 3.6194 1.8859 1.9162 1.7432 2.0899 1.4444 1.6886 1.5474 1.9733 1.4063 1.5369 1.4060 1.3080 1.2221 1.5813 1.4080 1.6146 1.5126 1.5104 1.4437 1.8316 1.3605 1.5515 1.3849 1.5626 1.3570 1.3952 1.4337 1.4984 1.5120 1.5067 1.4487 1.5015 1.4342 1.7302 1.3933 3.4884 1.2016 3.7126 1.0790 1.0863 1.1068 1.0901 1.0871 1.0955 1.0763 1.0597 1.6221 1.0888 1.3878 7.0189 6.8844 8.6526 9.0238 1.0811 1.0820 1.0800 1.0656 1.0627 1.0421 1.0798 1.0638 1.0602 1.0655 1.0630 1.0595 1.0955 1.0674 1.1005 1.0963 1.1019 1.1008 1.0938 1.0976 1.0979 1.0989 1.1025 1.0861 1.0913 1.0951 1.0642 1.0643 0.0008 0.0020 0.0037 0.0056 0.0045 0.0084 0.0101 0.0188 0.0253 0.0232 0.0331 0.0289 0.0160 0.0532 0.0788 0.0698 0.0946 0.1144 0.1459 0.1359 0.1122 0.1884 0.2215 0.2106 0.2045 0.2262 0.2873 0.3559 0.3053 0.3266 0.3070 0.5101 0.3779 0.3513 0.3847 0.2804 0.7110 0.6733 0.6344 0.6667 0.5584 1.0100 1.0695 0.3366 0.3395 0.8510 0.9372 0.8139 0.6988 1.3766 0.9843 0.7694 1.1154 0.6363 0.6351 1.6479 1.7774 0.9238 1.0111 1.5964 0.7345 1.0998 1.0577 0.7311 1.1829 1.3765 1.1318 1.5161 1.1755 1.5042 1.2950 1.3211 1.8549 1.5337 1.5348 1.4762 1.8501 1.7977 1.2922 1.2392 2.5453 1.3561 1.4196 1.3206 1.5982 1.1345 1.3539 1.2662 1.6574 1.1986 1.3195 1.2468 1.1615 1.0975 1.4312 1.2934 1.4895 1.4034 1.4041 1.3613 1.7473 1.3107 1.5199 1.3703 1.5774 1.3718 1.4444 1.4949 1.5925 1.6110 1.6199 1.5643 1.6286 1.5706 1.9144 1.5464 3.8972 1.3679 4.4246 1.2984 1.3353 1.3810 1.3693 1.3805 1.3943 1.3774 1.3645 2.1145 1.4303 1.8366 10.3249 10.6690 14.3493 15.2367 5.4054 5.4837 5.5347 5.5140 5.5265 5.4292 5.6437 5.5682 5.5936 5.6254 5.6196 5.6072 5.8611 5.7285 5.9619 5.9515 6.0502 6.0519 6.0395 6.0696 6.1190 6.1317 6.1921 6.2985 6.3369 6.4401 7.7351 7.7638 0.3379 1.2286 0.6620 1.1458 0.6177 0.0280 0.7195 1.1508 1.4441 2.6858 0.5833 1.1705 0.6793 1.0023 2.4622 1.1668 1.6154 1.3164 1.2775 0.5898 0.9057 0.1220 0.9216 2.0807 2.6349 7.4798 0.5746 5.5953 7.0717 13.7359 3.5556 11.0986 25.3029 5.2975 8.8427 37.5828 11.7641 10.3567 8.3004 6.0978 7.0680 9.3773 17.8006 162.6917 81.1292 19.6851 24.8583 6.0917 2.7734 3.9183 0.6264 9.4558 2.6317 11.7075 23.0469 4.5291 2.7905 1.4989 3.4201 8.0442 28.1146 5.2103 9.2351 2.6141 10.3752 9.6841 0.3175 9.1363 8.4246 175.8882 56.0809 37.9438 457.3203 121.1114 106.8358 12.3704 17.9483 4.7218 1.5718 4.2600 31.9069 5.2442 8.0033 9.7421 14.6245 21.6059 27.6839 2.3280 19.0026 5.5041 4.8239 21.9960 2.8794 1.1766 97.2420 2.7617 14.2852 5.0579 2.6824 7.7137 28.8070 6.8576 4.2170 2.8322 2.7361 0.0530 5.1295 3.5878 1.8486 1.0398 3.6390 9.9739 14.4697 6.7308 1.1853 12.3182 9.1875 20.1490 16.0643 27.6054 33.8992 8.2508 1.3709 16.8057 6.8220 9.2319 7.9849 108.5599 7.5508 31.6482 22.7511 59.6771 186.3373 197.1173 25.6379 22.0064 28.5709 29.4711 55.2909 26.9801 31.6147 45.5636 54.9456 16.3526 35.6217 45.3389 37.4151 23.7974 52.5748 51.0043 20.1400 33.5952 10.5447 42.4035 7.9453 30.5300 32.1000 18.4381 4.4546 19.1384 22.5653 27.4036 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.05 0.04 -0.06 -0.04 -0.03 0.00 0.24 -0.19 0.01 0.09 -0.16 0.13 -0.27 -0.13 0.03 -0.21 0.00 0.08 0.02 0.05 -0.02 0.02 0.05 -0.01 0.01 0.06 0.00 0.01 0.08 -0.01 0.04 0.03 -0.04 0.02 0.08 -0.03 0.03 0.04 -0.03 0.01 0.10 -0.02 0.04 0.03 -0.05 0.01 0.05 0.01 0.01 0.05 0.00 0.00 0.06 -0.01 0.01 0.05 0.00 0.00 0.05 -0.01 -0.01 0.06 -0.02 -0.01 0.02 -0.01 0.14 -0.02 -0.07 -0.02 0.03 -0.02 -0.03 0.01 -0.01 0.15 -0.13 0.04 -0.10 -0.10 0.02 -0.20 -0.07 0.05 0.01 0.03 0.00 0.01 0.06 0.01 0.01 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