Gaussian 09 GINC-KIMIK2034 CBGUSER 000253387 EM64L-G09RevD.01 15-Feb-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 328.2329999999998 0 1 AuxInfo=1/0/N:25,14,16,26,18,23,20,15,8,9,21,12,22,19,24,17,13,10,6,11,5,7,3,2,4,1/CRV:6.3,7.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,23.1,24.1/rA:52OO1O1OCCCCCC3C3CC3CCCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s5;s7s8;s5;s2s5s6;s6;s10s12;s5;s10;s7;s13;s15;s17s18;s17;s19;s1s3;s20;s4s21s23;s22;s4;s6;s8;s8;s9;s9;s12;s12;s14;s14;s14;s15;s15;s16;s16;s16;s18;s18;s20;s21;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3708.inp" -scrdir="/scratch/" chk=000253387.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 000253387 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 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 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 3 4 4 5 5 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 12 12 12 13 14 14 14 15 15 15 16 16 16 17 17 18 18 18 19 20 20 21 21 22 23 23 25 25 25 26 26 26 7 22 11 22 24 26 8 10 11 14 7 11 12 27 9 16 9 28 29 30 31 13 15 13 32 33 17 34 35 36 18 37 38 39 40 41 19 20 19 42 43 21 23 44 24 45 25 24 46 47 48 49 50 51 52 1.4838 1.3731 1.2049 1.2092 1.3763 1.4478 1.5514 1.5178 1.5438 1.5306 1.5474 1.5248 1.5364 1.1246 1.5393 1.5212 1.5322 1.1093 1.1054 1.1095 1.1083 1.3521 1.5051 1.5072 1.1138 1.1109 1.476 1.0932 1.0978 1.0997 1.5353 1.112 1.1076 1.1031 1.0956 1.0966 1.4128 1.4082 1.5038 1.1119 1.1074 1.4011 1.3892 1.0909 1.3987 1.0837 1.4898 1.4097 1.087 1.1033 1.1008 1.1003 1.0935 1.0937 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 24 8 8 8 10 10 11 7 7 7 11 11 12 1 1 1 6 6 9 5 5 5 9 9 28 7 7 7 8 8 30 5 5 13 2 2 5 6 6 6 13 13 32 10 10 12 5 5 5 34 34 35 10 10 10 18 18 37 7 7 7 39 39 40 13 13 19 15 15 15 19 19 42 17 17 18 17 17 23 19 19 24 1 1 3 20 20 24 4 4 21 22 22 22 47 47 48 4 4 4 50 50 51 1 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 22 26 10 11 14 11 14 14 11 12 27 12 27 27 6 9 16 9 16 16 9 28 29 28 29 29 8 30 31 30 31 31 13 15 15 5 6 6 13 32 33 32 33 33 12 17 17 34 35 36 35 36 36 18 37 38 37 38 38 39 40 41 40 41 41 19 20 20 19 42 43 42 43 43 18 21 21 23 44 44 24 45 45 3 25 25 24 46 46 21 23 23 47 48 49 48 49 49 50 51 52 51 52 52 122.2736 118.0239 109.8186 105.4735 110.8252 108.9606 112.3691 109.1429 109.5322 113.9603 107.9126 107.3344 109.4617 108.5808 107.4211 100.9849 108.2656 113.6338 113.2713 112.2705 112.1692 109.2357 109.6505 109.5694 109.7452 106.297 113.0301 108.5561 109.1529 110.0178 109.3601 106.5104 122.6283 116.8966 120.4623 124.6837 123.1252 112.1887 114.6704 108.2595 109.4805 108.6298 109.7511 105.6483 122.9855 120.3619 116.6526 112.521 111.0563 110.9293 108.065 107.8085 106.1873 111.7486 108.6192 111.1577 109.9297 109.2748 105.9425 111.259 112.0747 111.4138 107.5148 106.605 107.7089 118.9396 122.2436 118.813 111.4448 109.957 109.6428 108.5173 111.2929 105.8237 119.2681 120.9241 119.8008 121.2708 120.1168 118.6106 118.57 120.0786 121.3503 122.8931 108.6462 128.4606 118.6465 121.7707 119.5824 125.5668 112.6798 121.7532 110.1704 112.534 110.9428 107.2549 107.2595 108.4697 110.3299 110.334 101.751 112.0013 111.0017 110.9759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 7 7 26 26 24 24 24 10 10 10 11 11 11 14 14 14 8 8 11 11 14 14 8 8 10 10 14 14 8 8 8 10 10 10 11 11 11 11 11 11 12 12 12 27 27 27 7 7 12 12 27 27 7 7 7 11 11 11 27 27 27 1 1 1 6 6 6 16 16 16 1 1 1 6 6 6 9 9 9 5 5 5 28 28 28 29 29 29 5 5 15 15 5 5 5 13 13 13 6 6 32 32 33 33 10 10 12 12 10 10 10 37 37 37 38 38 38 13 13 20 20 13 13 19 19 15 15 42 42 43 43 17 17 18 18 17 17 44 44 19 19 45 45 1 1 1 3 3 3 20 20 46 46 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 23 23 23 23 7 7 7 22 22 24 24 26 26 26 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 15 15 13 13 13 13 13 13 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 19 19 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 25 25 24 24 24 24 6 9 16 3 25 21 23 50 51 52 9 28 29 9 28 29 9 28 29 13 15 13 15 13 15 2 6 2 6 2 6 34 35 36 34 35 36 34 35 36 1 9 16 1 9 16 1 9 16 2 5 2 5 2 5 13 32 33 13 32 33 13 32 33 8 30 31 8 30 31 8 30 31 39 40 41 39 40 41 39 40 41 7 30 31 7 30 31 7 30 31 12 17 12 17 18 37 38 18 37 38 10 17 10 17 10 17 19 20 19 20 19 42 43 19 42 43 19 42 43 18 21 18 21 23 44 23 44 17 21 17 21 17 21 24 45 24 45 24 46 24 46 4 23 4 23 47 48 49 47 48 49 4 21 4 21 62.8546 -177.8762 -59.8028 2.7812 -177.1809 -0.5666 179.2985 62.3767 -61.9124 -179.7539 -57.7052 -179.3905 64.4938 59.5612 -62.1241 -178.2398 177.5524 55.8671 -60.2486 94.6761 -84.0289 -20.3907 160.9044 -141.4778 39.8173 114.7575 -64.6867 -127.3973 53.1585 -4.358 176.1978 52.263 173.5516 -68.6043 -71.0213 50.2672 168.1113 167.9962 -70.7152 47.1289 61.816 -48.9961 -178.6768 -177.9452 71.2426 -58.4381 -57.2749 -168.087 62.2323 -119.3687 60.0856 116.4281 -64.1176 -1.2384 178.2159 -80.1004 158.4516 43.7439 41.3648 -80.0832 165.209 159.6035 38.1556 -76.5522 -68.5141 169.1384 53.4213 46.1843 -76.1631 168.1197 176.3669 54.0195 -61.6977 67.9146 -171.6708 -50.8986 -51.1075 69.3071 -169.9207 178.5243 -61.0611 59.7111 -52.3676 69.1593 -174.1866 69.1265 -169.3466 -52.6925 -174.5128 -52.9859 63.6682 0.1712 -179.8735 178.8312 -1.2135 146.5777 -91.9785 24.2012 -32.1569 89.2869 -154.5335 -11.2534 168.7897 109.9918 -69.965 -134.9535 45.0897 18.8572 -160.4339 -161.1848 19.5241 47.2771 -73.0971 170.9501 -73.4059 166.2199 50.2671 170.725 50.3508 -65.6019 -0.1425 178.8927 179.1732 -1.7916 -179.3056 1.1938 1.4025 -178.0982 -32.5968 148.357 88.6204 -90.4259 -155.3287 25.6251 0.9963 -179.3852 -179.9736 -0.3551 -0.2322 179.9912 179.2758 -0.5009 -179.9305 0.2159 0.456 -179.3976 105.5678 -14.0714 -135.81 -74.3915 165.9693 44.2307 179.5316 -0.5974 -0.6867 179.1842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 312 312 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 52 52 52 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= 21736 NPrTT= 110370 LenC2= 18561 LenP2D= 57990. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 3.52D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00199 0.00418 0.00492 0.00578 0.00621 0.00836 0.00899 0.01057 0.01076 0.01183 0.01381 0.01440 0.01535 0.01690 0.01751 0.02003 0.02022 0.02038 0.02083 0.02090 0.02102 0.02140 0.02292 0.03148 0.03241 0.03576 0.03857 0.04089 0.04245 0.04417 0.04490 0.04773 0.04841 0.05201 0.05348 0.05426 0.05494 0.05526 0.05547 0.05672 0.05722 0.05803 0.06028 0.06332 0.06900 0.07342 0.07507 0.07613 0.08162 0.08364 0.08471 0.08639 0.09138 0.09277 0.09317 0.09766 0.09936 0.10455 0.10549 0.10594 0.10818 0.11759 0.13327 0.15071 0.15828 0.15857 0.15997 0.15998 0.15999 0.16000 0.16001 0.16002 0.16010 0.16013 0.16049 0.16086 0.16315 0.16359 0.16484 0.16598 0.18657 0.20180 0.22416 0.22478 0.22966 0.23513 0.24159 0.24623 0.24875 0.24951 0.25044 0.25117 0.25266 0.25617 0.26438 0.26728 0.27344 0.27840 0.28105 0.28207 0.28793 0.29276 0.29558 0.30310 0.30798 0.30932 0.31213 0.31428 0.31669 0.32212 0.32393 0.32405 0.32549 0.32674 0.32770 0.32801 0.32854 0.32877 0.33092 0.33213 0.33451 0.33549 0.33592 0.33653 0.33740 0.33903 0.33952 0.34076 0.34242 0.34399 0.34423 0.34528 0.34669 0.34806 0.35189 0.35640 0.39030 0.39300 0.41416 0.43390 0.43961 0.44941 0.45454 0.47237 0.49235 0.49868 0.53047 0.87877 1.00686 RFO step: Lambda=-1.19896991D-08. 1 2 0.00038409 0.00000011 0.00000009 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 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 2.89067 2.64459 2.37681 2.36642 2.65312 2.76688 2.98340 2.91625 2.90884 2.91867 2.96170 2.88177 2.94125 2.08443 2.91773 2.90568 2.91432 2.09038 2.09290 2.08837 2.08959 2.59929 2.88464 2.88117 2.09709 2.09250 2.80952 2.08584 2.08565 2.08509 2.91682 2.09974 2.08878 2.07989 2.08715 2.08775 2.69577 2.69153 2.87123 2.10090 2.08967 2.66653 2.65539 2.06834 2.67859 2.06958 2.86136 2.67532 2.06732 2.08951 2.08143 2.07923 2.09327 2.09314 2.07847 2.11883 2.05247 1.89705 1.84808 1.92312 1.89535 1.97619 1.91939 1.90032 2.00090 1.87935 1.87948 1.90325 1.89897 1.85657 1.78181 1.91480 1.95884 1.98711 1.95038 1.96296 1.89156 1.89629 1.91656 1.91824 1.87597 1.97334 1.88344 1.89117 1.91856 1.91868 1.87573 2.13884 2.05566 2.08861 2.15832 2.14564 1.97922 2.00806 1.86692 1.92001 1.90026 1.92079 1.83934 2.13478 2.10172 2.04555 1.94873 1.94171 1.91314 1.89816 1.89026 1.86943 1.95109 1.90830 1.92802 1.91772 1.90334 1.85283 1.94716 1.92191 1.91370 1.90725 1.89447 1.87783 2.09161 2.13359 2.05796 1.94784 1.89428 1.92563 1.89601 1.93427 1.86314 2.05819 2.10835 2.11549 2.12300 2.09629 2.06380 2.09707 2.07473 2.11137 2.17643 1.91624 2.19037 2.08893 2.12170 2.07255 2.17617 2.01601 2.09101 1.89844 1.94037 1.91498 1.88266 1.89472 1.93154 1.94428 1.94347 1.83546 1.91154 1.91358 1.91412 1.10869 -3.11865 -1.04804 0.08820 -3.03595 -0.00633 3.13687 1.07259 -1.06696 -3.13889 -1.04879 3.11220 1.07880 0.98464 -1.13756 3.11223 3.05955 0.93735 -1.09605 1.61716 -1.51172 -0.38569 2.76861 -2.52286 0.63144 2.04343 -1.09285 -2.20518 0.94173 -0.03394 3.11297 0.98416 3.10840 -1.11047 -1.14449 0.97974 3.04406 3.01495 -1.14400 0.92032 1.02310 -0.91161 3.13405 3.12925 1.19453 -1.04300 -1.03815 -2.97286 1.07279 -2.06374 1.07258 2.04021 -1.10666 -0.01762 3.11870 -1.42517 2.74505 0.75583 0.69244 -1.42053 2.87343 2.75303 0.64006 -1.34916 -1.11964 3.03779 1.01173 0.86160 -1.26416 2.99297 3.11836 0.99260 -1.03346 1.25500 -2.90724 -0.84427 -0.82309 1.29786 -2.92237 -3.06494 -0.94399 1.11897 -0.91399 1.19191 -3.02989 1.19390 -2.98338 -0.92199 -3.02908 -0.92318 1.13821 0.03334 3.12219 -3.12119 -0.03234 2.57992 -1.57583 0.45704 -0.54934 1.57810 -2.67222 -0.19358 2.99915 1.90112 -1.18934 -2.37416 0.81856 0.30352 -2.84444 -2.88818 0.24703 0.85603 -1.23285 3.01459 -1.26598 2.92832 0.89258 2.99307 0.90420 -1.13155 0.05689 -3.13578 -3.07860 0.01192 3.13690 0.01037 -0.01095 -3.13749 -0.63051 2.56238 1.45734 -1.63296 -2.78419 0.40870 -0.00565 -3.14042 3.08318 -0.05159 0.00359 -3.13377 3.13039 -0.00696 3.14123 -0.00203 -0.00732 3.13260 1.43640 -0.63415 -2.77653 -1.68759 2.52505 0.38267 -3.14005 0.00307 -0.00257 3.14054 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 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0.00005 0.00005 0.00005 0.00000 0.00001 0.00001 0.00004 -0.00002 -0.00004 -0.00001 0.00006 -0.00006 0.00002 -0.00005 0.00003 -0.00002 0.00005 0.00000 -0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00005 0.00000 -0.00003 0.00000 -0.00004 -0.00012 0.00000 0.00006 -0.00001 0.00004 0.00003 -0.00001 0.00005 0.00000 -0.00001 -0.00004 0.00000 -0.00002 0.00003 -0.00001 -0.00007 -0.00007 0.00006 0.00004 0.00003 0.00001 -0.00006 0.00001 0.00005 0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00002 0.00003 -0.00006 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00015 0.00014 0.00007 -0.00009 -0.00013 0.00015 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00002 -0.00027 -0.00031 -0.00024 0.00040 0.00049 -0.00009 -0.00005 0.00012 0.00012 0.00012 -0.00005 -0.00008 -0.00007 -0.00008 -0.00011 -0.00009 -0.00001 -0.00004 -0.00002 -0.00019 -0.00014 -0.00016 -0.00010 -0.00035 -0.00029 -0.00033 0.00006 -0.00044 -0.00006 -0.00028 0.00011 -0.00052 -0.00051 -0.00053 -0.00036 -0.00035 -0.00037 -0.00051 -0.00049 -0.00051 -0.00009 -0.00012 -0.00013 -0.00007 -0.00010 -0.00010 -0.00006 -0.00009 -0.00009 0.00044 0.00005 0.00054 0.00016 0.00041 0.00003 -0.00007 -0.00006 -0.00007 -0.00012 -0.00011 -0.00012 -0.00004 -0.00003 -0.00004 0.00015 0.00009 0.00012 0.00015 0.00010 0.00013 0.00012 0.00007 0.00010 -0.00013 -0.00011 -0.00008 -0.00011 -0.00009 -0.00006 -0.00006 -0.00005 -0.00001 -0.00003 0.00001 -0.00003 -0.00005 0.00000 -0.00004 0.00008 0.00012 0.00008 0.00020 0.00019 0.00015 0.00013 -0.00045 -0.00054 -0.00047 -0.00039 -0.00048 -0.00041 -0.00005 -0.00004 -0.00002 -0.00001 -0.00004 -0.00003 0.00012 0.00011 0.00011 0.00009 0.00043 0.00047 0.00047 0.00052 0.00055 0.00055 0.00046 0.00050 0.00050 -0.00007 0.00001 -0.00006 0.00003 0.00000 -0.00003 -0.00002 -0.00004 -0.00021 -0.00029 -0.00031 -0.00039 -0.00026 -0.00034 -0.00001 0.00003 0.00007 0.00011 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00006 0.00082 0.00094 0.00061 0.00091 0.00103 0.00070 -0.00001 0.00003 -0.00001 0.00003 2.89067 2.64450 2.37682 2.36641 2.65311 2.76686 2.98352 2.91625 2.90874 2.91863 2.96173 2.88179 2.94119 2.08443 2.91772 2.90564 2.91427 2.09038 2.09289 2.08839 2.08960 2.59931 2.88465 2.88118 2.09710 2.09250 2.80951 2.08583 2.08566 2.08510 2.91682 2.09975 2.08876 2.07990 2.08716 2.08775 2.69581 2.69151 2.87122 2.10091 2.08966 2.66651 2.65541 2.06834 2.67861 2.06957 2.86133 2.67530 2.06732 2.08958 2.08141 2.07922 2.09327 2.09314 2.07848 2.11889 2.05249 1.89693 1.84809 1.92302 1.89537 1.97626 1.91949 1.90028 2.00078 1.87935 1.87958 1.90324 1.89904 1.85658 1.78185 1.91478 1.95879 1.98709 1.95043 1.96295 1.89153 1.89618 1.91661 1.91829 1.87602 1.97334 1.88345 1.89118 1.91860 1.91865 1.87569 2.13884 2.05572 2.08855 2.15834 2.14559 1.97925 2.00804 1.86697 1.92001 1.90023 1.92080 1.83934 2.13479 2.10171 2.04554 1.94874 1.94176 1.91314 1.89813 1.89026 1.86939 1.95097 1.90830 1.92808 1.91771 1.90338 1.85286 1.94716 1.92196 1.91370 1.90724 1.89443 1.87783 2.09159 2.13362 2.05796 1.94777 1.89422 1.92570 1.89605 1.93429 1.86315 2.05814 2.10835 2.11554 2.12300 2.09631 2.06378 2.09706 2.07476 2.11135 2.17645 1.91627 2.19032 2.08893 2.12169 2.07256 2.17614 2.01603 2.09102 1.89830 1.94051 1.91504 1.88257 1.89459 1.93168 1.94428 1.94347 1.83548 1.91155 1.91356 1.91410 1.10842 -3.11895 -1.04828 0.08860 -3.03547 -0.00642 3.13682 1.07272 -1.06685 -3.13877 -1.04885 3.11212 1.07873 0.98456 -1.13766 3.11214 3.05954 0.93732 -1.09607 1.61697 -1.51186 -0.38585 2.76851 -2.52321 0.63115 2.04310 -1.09279 -2.20562 0.94167 -0.03421 3.11308 0.98364 3.10788 -1.11100 -1.14485 0.97940 3.04370 3.01445 -1.14449 0.91981 1.02301 -0.91174 3.13392 3.12918 1.19443 -1.04310 -1.03821 -2.97296 1.07270 -2.06330 1.07264 2.04075 -1.10650 -0.01721 3.11873 -1.42523 2.74499 0.75576 0.69232 -1.42064 2.87331 2.75299 0.64003 -1.34921 -1.11949 3.03788 1.01185 0.86175 -1.26407 2.99310 3.11848 0.99267 -1.03336 1.25487 -2.90735 -0.84435 -0.82320 1.29776 -2.92243 -3.06500 -0.94404 1.11896 -0.91403 1.19192 -3.02991 1.19385 -2.98339 -0.92204 -3.02900 -0.92306 1.13829 0.03355 3.12238 -3.12105 -0.03221 2.57947 -1.57636 0.45658 -0.54974 1.57762 -2.67263 -0.19363 2.99911 1.90110 -1.18935 -2.37421 0.81853 0.30365 -2.84434 -2.88807 0.24713 0.85646 -1.23237 3.01506 -1.26547 2.92888 0.89313 2.99354 0.90470 -1.13105 0.05682 -3.13577 -3.07866 0.01194 3.13690 0.01034 -0.01097 -3.13753 -0.63072 2.56208 1.45703 -1.63335 -2.78445 0.40836 -0.00566 -3.14039 3.08325 -0.05148 0.00358 -3.13378 3.13041 -0.00695 3.14126 -0.00205 -0.00734 3.13254 1.43722 -0.63321 -2.77591 -1.68668 2.52608 0.38337 -3.14006 0.00310 -0.00258 3.14057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000004 0.002909 0.000384 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.673625e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 3 4 4 5 5 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 12 12 12 13 14 14 14 15 15 15 16 16 16 17 17 18 18 18 19 20 20 21 21 22 23 23 25 25 25 26 26 26 7 22 11 22 24 26 8 10 11 14 7 11 12 27 9 16 9 28 29 30 31 13 15 13 32 33 17 34 35 36 18 37 38 39 40 41 19 20 19 42 43 21 23 44 24 45 25 24 46 47 48 49 50 51 52 1.5297 1.3995 1.2578 1.2523 1.404 1.4642 1.5787 1.5432 1.5393 1.5445 1.5673 1.525 1.5564 1.103 1.544 1.5376 1.5422 1.1062 1.1075 1.1051 1.1058 1.3755 1.5265 1.5247 1.1097 1.1073 1.4867 1.1038 1.1037 1.1034 1.5435 1.1111 1.1053 1.1006 1.1045 1.1048 1.4265 1.4243 1.5194 1.1117 1.1058 1.4111 1.4052 1.0945 1.4175 1.0952 1.5142 1.4157 1.094 1.1057 1.1014 1.1003 1.1077 1.1076 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 24 8 8 8 10 10 11 7 7 7 11 11 12 1 1 1 6 6 9 5 5 5 9 9 28 7 7 7 8 8 30 5 5 13 2 2 5 6 6 6 13 13 32 10 10 12 5 5 5 34 34 35 10 10 10 18 18 37 7 7 7 39 39 40 13 13 19 15 15 15 19 19 42 17 17 18 17 17 23 19 19 24 1 1 3 20 20 24 4 4 21 22 22 22 47 47 48 4 4 4 50 50 51 1 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 22 26 10 11 14 11 14 14 11 12 27 12 27 27 6 9 16 9 16 16 9 28 29 28 29 29 8 30 31 30 31 31 13 15 15 5 6 6 13 32 33 32 33 33 12 17 17 34 35 36 35 36 36 18 37 38 37 38 38 39 40 41 40 41 41 19 20 20 19 42 43 42 43 43 18 21 21 23 44 44 24 45 45 3 25 25 24 46 46 21 23 23 47 48 49 48 49 49 50 51 52 51 52 52 121.4 117.5976 108.6927 105.8871 110.1864 108.5955 113.2272 109.9732 108.8803 114.6431 107.679 107.6862 109.0484 108.8032 106.3738 102.09 109.7101 112.2331 113.853 111.7486 112.4693 108.3784 108.6494 109.8108 109.9069 107.4851 113.064 107.9132 108.3563 109.9255 109.9322 107.4714 122.5467 117.7807 119.6686 123.6624 122.9361 113.4008 115.0535 106.9666 110.0083 108.8767 110.0532 105.3867 122.3138 120.4195 117.2015 111.6538 111.2521 109.6148 108.7567 108.3039 107.1104 111.7894 109.3373 110.4674 109.8771 109.0533 106.1595 111.5643 110.1172 109.6467 109.2776 108.5453 107.5919 119.8406 122.2459 117.9126 111.603 108.5343 110.3308 108.6336 110.8252 106.75 117.9258 120.7994 121.2085 121.6388 120.1087 118.2471 120.153 118.8734 120.9724 124.7002 109.7924 125.4992 119.6869 121.5642 118.7485 124.6851 115.5089 119.8059 108.7727 111.1749 109.7202 107.8687 108.5597 110.6689 111.3988 111.3524 105.1641 109.5234 109.6399 109.6709 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 22 7 7 26 26 24 24 24 10 10 10 11 11 11 14 14 14 8 8 11 11 14 14 8 8 10 10 14 14 8 8 8 10 10 10 11 11 11 11 11 11 12 12 12 27 27 27 7 7 12 12 27 27 7 7 7 11 11 11 27 27 27 1 1 1 6 6 6 16 16 16 1 1 1 6 6 6 9 9 9 5 5 5 28 28 28 29 29 29 5 5 15 15 5 5 5 13 13 13 6 6 32 32 33 33 10 10 12 12 10 10 10 37 37 37 38 38 38 13 13 20 20 13 13 19 19 15 15 42 42 43 43 17 17 18 18 17 17 44 44 19 19 45 45 1 1 1 3 3 3 20 20 46 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 23 23 23 7 7 7 22 22 24 24 26 26 26 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 15 15 13 13 13 13 13 13 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 19 19 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 25 25 24 24 24 6 9 16 3 25 21 23 50 51 52 9 28 29 9 28 29 9 28 29 13 15 13 15 13 15 2 6 2 6 2 6 34 35 36 34 35 36 34 35 36 1 9 16 1 9 16 1 9 16 2 5 2 5 2 5 13 32 33 13 32 33 13 32 33 8 30 31 8 30 31 8 30 31 39 40 41 39 40 41 39 40 41 7 30 31 7 30 31 7 30 31 12 17 12 17 18 37 38 18 37 38 10 17 10 17 10 17 19 20 19 20 19 42 43 19 42 43 19 42 43 18 21 18 21 23 44 23 44 17 21 17 21 17 21 24 45 24 45 24 46 24 46 4 23 4 23 47 48 49 47 48 49 4 21 4 63.5235 -178.6852 -60.0481 5.0537 -173.9474 -0.3627 179.7291 61.4549 -61.1326 -179.8452 -60.0915 178.3158 61.8105 56.4156 -65.1771 178.3176 175.2991 53.7063 -62.7989 92.6565 -86.6153 -22.0986 158.6296 -144.5493 36.1789 117.0798 -62.6155 -126.3475 53.9572 -1.9446 178.3601 56.3883 178.0979 -63.6253 -65.5746 56.1351 174.4118 172.7442 -65.5461 52.7306 58.6195 -52.2316 179.5676 179.2926 68.4415 -59.7593 -59.4815 -170.3326 61.4666 -118.2435 61.4543 116.8954 -63.4068 -1.0095 178.6883 -81.656 157.2797 43.3058 39.6737 -81.3906 164.6355 157.7368 36.6725 -77.3014 -64.1505 174.0524 57.9679 49.3659 -72.4312 171.4843 178.669 56.8719 -59.2126 71.9063 -166.5723 -48.3734 -47.1597 74.3617 -167.4394 -175.6081 -54.0867 64.1122 -52.368 68.2914 -173.5998 68.4054 -170.9353 -52.8264 -173.5535 -52.8941 65.2147 1.9104 178.8885 -178.8311 -1.853 147.8184 -90.2881 26.1867 -31.4751 90.4183 -153.1069 -11.0912 171.8387 108.926 -68.1441 -136.0296 46.9003 17.3907 -162.9746 -165.4807 14.154 49.0469 -70.6369 172.7235 -72.5356 167.7806 51.141 171.4905 51.8066 -64.833 3.2595 -179.6669 -176.3909 0.6828 179.7311 0.5939 -0.6274 -179.7647 -36.1257 146.8133 83.4995 -93.5615 -159.5221 23.4168 -0.3235 -179.9329 176.6533 -2.9561 0.2056 -179.5517 179.3584 -0.3989 179.9793 -0.1162 -0.4197 179.4848 82.2996 -36.3342 -159.0832 -96.6917 144.6746 21.9256 -179.9114 0.1756 -0.1473 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 328.2329999999998 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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 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 1 2.6541 2.2437 4.3609 5.5764 -137.0404 -154.4533 -158.0333 3.0999 -3.5043 3.2306 12.8019 -4.6109 -8.1910 3.0999 -3.5043 3.2306 79.9658 2.7094 21.2175 22.8896 49.8010 90.3142 22.9173 -15.9210 7.4931 12.3494 -9118.4289 -2280.1595 -1019.8953 123.0250 98.6316 -60.0403 20.1772 -178.9891 35.1531 -2368.7895 -2042.9552 -537.1347 -31.8654 -109.0520 13.9001 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2329999999998 AuxInfo=1/0/N:25,14,16,26,18,23,20,15,8,9,21,12,22,19,24,17,13,10,6,11,5,7,3,2,4,1/CRV:6.3,7.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,23.1,24.1/rA:52OO1O1OCCCCCC3C3CC3CCCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s5;s7s8;s5;s2s5s6;s6;s10s12;s5;s10;s7;s13;s15;s17s18;s17;s19;s1s3;s20;s4s21s23;s22;s4;s6;s8;s8;s9;s9;s12;s12;s14;s14;s14;s15;s15;s16;s16;s16;s18;s18;s20;s21;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4739372 0.1064111 0.0967539 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= 297 297 297 297 297 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 21736 NPrTT= 110370 LenC2= 18451 LenP2D= 57471. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 3.53D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 297 297 297 297 297 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1152.80488895936 -1152.87142075820 -0.066531798847 -1153.16709428676 -0.295673528553 -1151.99348687386 1.173607412898 -1153.20372795075 -1.210241076894 -1153.32666335420 -0.122935403448 -1153.32863931270 -0.001975958497 -1153.32877393291 -0.000134620211 -1153.32880240027 -0.000028467365 -1153.32880890637 -0.000006506092 -1153.32875184383 0.000057062534 -1153.32876483826 -0.000012994425 -1153.32876323946 0.000001598799 -1153.32876510265 -0.000001863193 -1153.32876512012 -0.000000017469 -1153.32876512181 -0.000000001691 -1153.32876512199 -0.000000000180 -1153.32876512202 -0.000000000026 -1153.32876512204 -0.000000000027 -1153.32876512 19 1.148922317813e+03 -7.571885153659e+03 2.828294619217e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314430 IEndB= 314430 NGot= 939524096 MDV= 939323963 LenX= 939323963 LenY= 939226178 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.04420806e+00 8.82727002e-01 1.71572004e+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 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 -0.004674454 0.020758819 0.009769048 -0.042944497 0.019438088 -0.062581265 0.006797719 -0.057632160 -0.036721859 0.010542530 -0.007150053 -0.001817371 -0.006969818 0.001622979 -0.008758584 -0.006228347 -0.007806766 -0.012096984 0.003969368 -0.001201686 0.007862792 -0.006849895 0.003228321 0.007454498 0.009123349 -0.001867540 0.007894116 -0.007164806 0.010407838 0.003633065 0.038852792 -0.019544523 0.058498972 0.003503255 -0.008608827 -0.004811349 0.007637252 -0.013752710 0.000362911 -0.002807170 0.004103223 -0.005214132 0.004538118 0.008636725 0.001057860 0.000857195 -0.014257433 -0.001446730 -0.006226097 0.008051999 -0.000028046 -0.001144428 0.005971082 0.006342634 0.004735501 0.005029746 0.001312341 -0.005618831 -0.008242618 -0.004163750 -0.001647167 -0.000678368 -0.001552532 -0.011046128 0.039964585 0.024976378 -0.002269290 0.001337981 -0.000139336 0.000128899 -0.012036813 -0.006588799 -0.019328678 0.005714906 0.000742797 0.005536302 -0.011418046 -0.005659740 0.006273615 0.008903435 0.007228999 0.001156738 -0.000520099 -0.000991331 0.001743182 0.001044328 0.000614385 -0.001976291 0.000551740 -0.001605950 -0.000363754 -0.002137586 -0.002336592 -0.001874332 -0.000545873 0.002218789 0.000950594 0.001455584 -0.003061985 0.002349181 0.004349182 0.005058053 0.002481367 0.000281842 -0.003806102 -0.003110272 -0.000951031 0.000643651 0.001270713 0.000850758 0.001064723 0.000402886 -0.001427237 -0.000979313 0.001172948 0.001278938 -0.000585253 0.005271649 0.001280624 0.002322811 -0.001982032 0.002843975 0.005460414 -0.002454777 0.000759161 -0.000247845 0.000548629 -0.001657743 -0.000333308 -0.001791459 -0.001613610 -0.000981333 0.003865376 0.005026757 0.003851234 0.003148063 -0.002753153 -0.001126849 0.000519826 -0.000786026 -0.002323821 0.003008897 -0.000856253 0.000027325 -0.000614865 -0.002750741 -0.001472947 0.000580214 0.003547250 0.008805817 0.002833911 0.008961023 -0.000143466 0.005287322 0.004796009 0.004372960 0.062581265 0.012068744 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1153.34691327633 -1153.34692814979 -0.000014873452 -1153.34692798716 0.000000162624 -1153.34692816696 -0.000000179802 -1153.34692816920 -0.000000002238 -1153.34692816952 -0.000000000316 -1153.34692816957 -0.000000000052 -1153.34692817 7 1.147634105042e+03 -7.508044530998e+03 2.797136187666e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314430 IEndB= 314430 NGot= 939524096 MDV= 939323963 LenX= 939323963 LenY= 939226178 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.797944 -18.794185 -18.754817 -18.753348 -10.027278 -9.981506 -9.979992 -9.964316 -9.953434 -9.924760 -9.916638 -9.913152 -9.912693 -9.911859 -9.911476 -9.909054 -9.906510 -9.905601 -9.905543 -9.905114 -9.904859 -9.902934 -9.901906 -9.901193 -9.890777 -9.881960 -0.997510 -0.969385 -0.948959 -0.924773 -0.800661 -0.779723 -0.746492 -0.727099 -0.718311 -0.687624 -0.680046 -0.672542 -0.656310 -0.650041 -0.632153 -0.612836 -0.593336 -0.575187 -0.554584 -0.548454 -0.533358 -0.523875 -0.494718 -0.479314 -0.473268 -0.449096 -0.441696 -0.434812 -0.427586 -0.421495 -0.414973 -0.411603 -0.408883 -0.403570 -0.401517 -0.391512 -0.388202 -0.387005 -0.384376 -0.376461 -0.369835 -0.366565 -0.361640 -0.354292 -0.351433 -0.347650 -0.344248 -0.342886 -0.339180 -0.334406 -0.327674 -0.324468 -0.321550 -0.318035 -0.315186 -0.308603 -0.299924 -0.295550 -0.287790 -0.282274 -0.279474 -0.274298 -0.270224 -0.252681 -0.226189 -0.223220 -0.218530 -0.193407 -0.174605 -0.062254 -0.053769 -0.041680 -0.037224 0.015053 0.038904 0.041552 0.069812 0.074084 0.085755 0.088187 0.095059 0.098652 0.101228 0.105785 0.114916 0.117197 0.120328 0.124645 0.128367 0.132654 0.138964 0.142614 0.143762 0.149132 0.149584 0.153792 0.156601 0.157838 0.160910 0.161461 0.166522 0.172234 0.173466 0.179707 0.182412 0.183535 0.185797 0.186952 0.190608 0.193945 0.199866 0.204333 0.207079 0.212037 0.216238 0.221091 0.227773 0.229049 0.232789 0.238481 0.242466 0.246849 0.254431 0.264701 0.267248 0.275136 0.276917 0.280177 0.284733 0.290053 0.296163 0.298114 0.301992 0.304144 0.310168 0.324311 0.325189 0.329005 0.340480 0.343279 0.344261 0.348681 0.355362 0.363036 0.365522 0.370543 0.378021 0.381622 0.389356 0.391234 0.397938 0.400558 0.406425 0.408569 0.412137 0.420766 0.423040 0.427928 0.435263 0.448249 0.450554 0.457288 0.467708 0.477024 0.480054 0.483622 0.492111 0.500939 0.505003 0.518383 0.522457 0.528561 0.536476 0.542463 0.553620 0.561664 0.566439 0.588589 0.592253 0.599107 0.600365 0.614959 0.623631 0.629760 0.633905 0.645109 0.655511 0.659147 0.670770 0.685478 0.700796 0.704993 0.738583 0.743065 0.774941 0.788395 0.790168 0.797761 0.808383 0.831114 0.849536 0.853293 0.860842 0.872352 0.883048 0.891467 0.898737 0.901424 0.912564 0.920489 0.935647 0.955943 0.958190 0.968645 0.980355 0.992149 1.003137 1.005859 1.014247 1.030028 1.043464 1.048872 1.062722 1.075528 1.078680 1.083636 1.093270 1.094901 1.102331 1.121450 1.129736 1.135872 1.151719 1.166821 1.172075 1.174002 1.185553 1.195847 1.210347 1.214179 1.230900 1.236517 1.255088 1.285487 1.289056 1.298789 1.316400 1.329312 1.352478 1.375315 1.407742 1.418055 1.458759 1.474009 1.493968 1.565032 1.670239 1.729081 1.783352 1.801043 22.318315 22.385730 22.466291 22.509643 22.515027 22.582814 22.583229 22.604300 22.617839 22.621365 22.632345 22.640656 22.650221 22.670346 22.681605 22.695672 22.705883 22.735845 22.742503 22.761222 22.807290 22.835363 41.534345 41.555923 41.557242 41.565734 29.115306 29.116472 29.116839 29.116603 15.958046 15.954115 15.961148 15.956628 15.958327 15.956824 15.953510 15.954315 15.953671 15.955633 15.953835 15.952789 15.956394 15.952697 15.954500 15.956897 15.956472 15.955574 15.954739 15.954064 15.954998 15.955888 2.474324 2.540677 2.629895 2.782210 1.434259 1.492922 1.505534 1.438746 1.484313 1.599628 1.556066 1.525917 1.529496 1.504238 1.634137 1.466411 1.483549 1.447182 1.431306 1.597070 1.659540 1.465228 1.529368 1.469308 1.331911 1.198071 1.458291 1.464567 1.183971 1.236661 1.164617 1.417143 1.545846 1.175187 1.217719 1.388376 1.397301 1.390092 1.274087 1.395093 1.264096 1.397301 1.224337 1.246116 1.190935 1.458028 1.342379 1.169015 1.399834 1.388513 1.353841 1.279098 1.574695 1.330209 1.444906 1.429462 1.529687 1.880876 1.649432 1.508567 1.704768 1.708569 1.756328 2.269988 1.500008 1.206041 2.407909 2.217525 1.578049 2.125275 1.566097 2.252764 1.400093 1.588417 2.166613 1.889481 1.205739 1.146175 1.162733 1.138035 1.333776 1.226159 1.358590 1.470726 1.243765 1.255988 1.202563 1.228259 1.224538 1.365358 1.244640 1.462901 1.408517 1.316778 1.362290 1.310314 1.439028 1.360316 1.365154 1.158224 1.285326 1.385846 1.386979 1.388858 1.248338 1.417052 1.266920 1.444117 1.545396 1.381484 1.364019 1.393147 1.387911 1.283124 1.402583 1.445542 1.513050 1.259697 1.583477 1.537464 1.394536 1.427566 1.600519 1.285397 1.585504 1.638622 1.764451 1.425228 1.711189 1.516255 1.736230 1.985664 1.551444 1.654937 1.749352 1.868728 1.821464 1.567424 1.648763 1.973967 1.761115 1.882022 1.911943 1.518193 1.950037 2.045208 2.119235 2.191028 1.975811 2.379511 1.868452 1.775909 2.265349 2.069562 2.340321 1.926626 2.350432 1.852226 1.876183 1.611010 2.309472 2.101635 2.024173 2.002391 2.153436 2.570895 1.854655 2.485625 2.202526 2.286504 2.240799 1.935057 2.026593 2.007718 2.528781 2.340185 2.284967 2.131085 2.268532 2.282688 2.304195 2.280504 2.069209 2.596675 2.913900 2.170957 2.381631 2.065402 2.277747 2.434970 2.176497 2.140546 2.503649 2.466070 2.471427 2.512497 2.542205 2.396445 2.477501 2.367722 2.701900 2.731564 2.426299 2.622368 2.824247 2.923552 2.743885 2.930382 2.837648 2.819955 2.944377 2.799161 2.667226 2.813241 2.873281 2.822779 2.897537 2.867680 2.793488 2.869383 2.691279 2.630447 2.730764 2.721335 2.733906 2.710236 2.828188 2.741114 2.883626 2.865750 2.763278 2.773349 2.866305 2.878892 2.763617 2.897919 2.738368 2.815152 2.783362 2.917806 2.718470 2.955969 3.013841 2.957262 2.965459 2.901899 3.013877 3.059004 2.973290 3.006923 3.249329 2.932556 2.979111 2.941497 3.134018 3.313093 5.109828 5.163671 5.374683 5.356580 57.410776 57.404843 57.416367 57.392862 57.411474 57.404644 57.412244 57.405982 57.389691 57.405431 57.407312 57.393016 57.404726 57.387590 57.384472 57.386589 57.399844 57.399174 57.400498 57.401417 57.392467 57.401796 105.843740 105.842192 105.841992 105.845716 1.147634105042D+03 PT15509.800S 2018-02-15T05:14:30.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 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 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 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 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 1.13233 0.85929 0.94249 0.90965 1.00949 1.22128 1.21498 0.19220 0.39845 0.41284 1.13244 0.85920 0.97561 0.83354 1.01594 1.33879 1.05398 0.28995 0.39210 0.23534 1.13243 0.85924 0.96978 0.84315 1.29393 1.06611 1.05989 0.40720 0.25605 0.33990 1.13228 0.85938 0.94363 0.89105 1.00177 1.20466 1.24501 0.17837 0.38842 0.41141 1.17427 0.81376 0.71974 0.56646 0.86967 0.87977 0.87149 0.00998 0.00204 -0.01423 1.17424 0.81384 0.71271 0.70654 0.88640 0.89367 0.87884 0.10020 0.10427 0.09864 1.17453 0.81382 0.75090 0.47038 0.67038 0.92334 0.90246 -0.04731 -0.02879 -0.03664 1.17429 0.81407 0.72231 0.65306 0.91912 0.88468 0.85918 0.22023 0.13040 0.10915 1.17425 0.81406 0.72190 0.65501 0.92979 0.85741 0.89008 0.22511 0.07229 0.18044 1.17434 0.81364 0.74353 0.43820 0.88186 0.91761 0.79134 -0.11807 -0.10668 0.19380 1.17458 0.81358 0.78665 0.36600 0.73589 0.93452 0.80558 0.14421 0.06430 0.10161 1.17421 0.81405 0.71513 0.70868 0.85503 0.90831 0.92963 0.08683 0.18793 0.21501 1.17429 0.81366 0.74268 0.43411 0.89779 0.91904 0.80301 -0.07548 -0.03372 0.21543 1.17419 0.81423 0.72352 0.72313 0.93778 0.87331 0.92034 0.25119 0.16197 0.21084 1.17421 0.81414 0.71915 0.66611 0.88531 0.90150 0.90497 0.12553 0.17478 0.18587 1.17416 0.81424 0.72139 0.72489 0.93397 0.88535 0.92737 0.23385 0.16324 0.23728 1.17426 0.81373 0.74490 0.48085 0.90800 0.89238 0.84091 -0.05255 -0.02303 0.05984 1.17422 0.81412 0.71951 0.68492 0.90115 0.88853 0.89947 0.22572 0.16078 0.17534 1.17435 0.81369 0.75423 0.41046 0.91879 0.86990 0.80967 -0.15461 -0.06420 0.05594 1.17433 0.81395 0.75037 0.54479 0.93085 0.88582 0.81954 0.05392 0.15962 0.22452 1.17423 0.81394 0.74053 0.56051 0.92792 0.89161 0.85412 0.14901 0.23357 0.27712 1.17457 0.81396 0.81416 0.18408 0.89678 0.82286 0.75724 0.02368 0.08489 0.11227 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1.17433 0.81407 0.74524 0.56742 0.91391 0.90093 0.81812 0.07486 0.17899 0.22058 1.17447 0.81398 0.77530 0.32101 0.76577 0.91890 0.84383 -0.04604 -0.02207 0.12776 1.17417 0.81432 0.72616 0.72570 0.87152 0.93105 0.94331 0.15695 0.21273 0.21667 1.17435 0.81432 0.74830 0.68652 0.84795 0.87344 0.91390 0.15950 0.15431 0.16367 0.50931 0.16917 0.51128 0.24425 0.51400 0.27973 0.51186 0.25992 0.51138 0.25904 0.50996 0.24990 0.51241 0.25091 0.51304 0.28542 0.50923 0.25897 0.50839 0.25176 0.50888 0.26006 0.51488 0.26606 0.50622 0.22367 0.51035 0.27088 0.50775 0.26376 0.50932 0.27254 0.51416 0.25666 0.51964 0.23169 0.51597 0.23552 0.51184 0.23780 0.50101 0.23963 0.50535 0.25285 0.50511 0.25214 0.51197 0.26810 0.51183 0.26694 0.51297 0.24090 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 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 -0.303193 -0.172404 -0.258140 -0.262849 0.088812 -0.356177 0.382911 -0.464777 -0.507613 0.248993 0.094454 -0.591129 0.105709 -0.761440 -0.545282 -0.776058 0.172220 -0.637551 0.409575 -0.364726 -0.605137 0.320371 -0.408447 0.327089 -0.772587 -0.536251 0.321520 0.244470 0.206276 0.228220 0.229578 0.240140 0.236678 0.201539 0.231791 0.239847 0.231060 0.219062 0.270113 0.218771 0.228488 0.218140 0.229182 0.248674 0.248514 0.250363 0.259365 0.241797 0.242751 0.219933 0.221226 0.246127 0.00000 1.15196667e+00 1.01359373e+00 1.75968358e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9280 2.5763 4.4727 5.9342 -139.2954 -154.2307 -159.3270 3.1768 -4.2707 3.1474 11.6556 -3.2796 -8.3759 3.1768 -4.2707 3.1474 101.4623 6.7941 21.1911 26.0585 75.3983 84.0396 18.9829 -13.0624 5.7056 13.4377 -9532.6686 -2280.3021 -996.0349 143.8028 114.6156 -83.6185 12.2026 -184.1280 19.4155 -2487.9780 -2145.1525 -536.4558 -25.8329 -104.9975 14.5029 0 -1153.3469282 9.026E-9 9.348E-6 8.6656469,-2.4383372,-6.2273097,2.3618515,-3.1751595,2.3400155 C01 [X(C22H26O4)] 1.1519667 1.0135937 1.7596836 @ -0.000020356 -0.000029178 -0.000008001 -0.000012771 -0.000001430 0.000008946 -0.000005799 0.000001417 0.000002712 -0.000001251 0.000010382 -0.000000723 -0.000010002 -0.000001170 -0.000029588 0.000008083 -0.000003280 -0.000010685 0.000005614 -0.000000090 0.000013953 -0.000008484 -0.000011091 0.000036678 0.000006231 0.000005592 -0.000017054 -0.000004438 0.000001915 0.000010329 0.000023473 0.000015168 -0.000000108 -0.000013209 -0.000002860 0.000004361 0.000000410 0.000003137 0.000000174 0.000000082 -0.000010353 0.000021691 -0.000004556 0.000007642 0.000000942 0.000008635 0.000010506 -0.000006021 -0.000006530 -0.000012877 -0.000008056 0.000003480 -0.000006293 -0.000003923 0.000012963 0.000009312 0.000005802 -0.000006894 0.000012491 -0.000003022 -0.000006715 0.000009506 -0.000004636 0.000017764 0.000024383 0.000007945 0.000007367 0.000001896 -0.000004499 0.000002721 -0.000008003 -0.000014867 -0.000005062 -0.000039843 0.000038228 -0.000004216 -0.000002265 -0.000011511 -0.000002750 0.000002536 0.000000196 -0.000000473 -0.000001531 0.000002308 0.000003676 -0.000002223 -0.000001827 0.000003286 -0.000004667 0.000003351 0.000002887 -0.000003941 0.000005037 0.000001121 0.000001843 -0.000002199 0.000000188 0.000000764 -0.000001331 -0.000002673 0.000002247 0.000005493 -0.000002639 0.000006018 0.000003449 -0.000003815 0.000001768 0.000003662 0.000001190 -0.000001166 0.000000750 0.000001399 0.000000062 -0.000000422 -0.000000387 -0.000004330 -0.000001413 0.000002803 -0.000005781 -0.000001413 -0.000000483 -0.000006657 -0.000000358 -0.000004485 -0.000001041 0.000001275 0.000000107 -0.000001394 0.000004340 -0.000000076 0.000000763 -0.000005143 0.000001827 -0.000001588 -0.000002507 -0.000000797 0.000003757 -0.000008188 0.000001741 0.000011574 -0.000004333 0.000003110 0.000007485 -0.000003847 0.000003511 0.000004576 -0.000004596 0.000002284 -0.000000077 -0.000006312 0.000000073 0.000003068 -0.000006356 0.000002834 0.000003320 -0.000008680 328.2329999999998 AuxInfo=1/0/N:25,14,16,26,18,23,20,15,8,9,21,12,22,19,24,17,13,10,6,11,5,7,3,2,4,1/CRV:6.3,7.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,23.1,24.1/rA:52OO1O1OCCCCCC3C3CC3CCCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s5;s7s8;s5;s2s5s6;s6;s10s12;s5;s10;s7;s13;s15;s17s18;s17;s19;s1s3;s20;s4s21s23;s22;s4;s6;s8;s8;s9;s9;s12;s12;s14;s14;s14;s15;s15;s16;s16;s16;s18;s18;s20;s21;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000253387 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C22H26O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 328.2329999999998 0 1 AuxInfo=1/0/N:25,14,16,26,18,23,20,15,8,9,21,12,22,19,24,17,13,10,6,11,5,7,3,2,4,1/CRV:6.3,7.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,23.1,24.1/rA:52OO1O1OCCCCCC3C3CC3CCCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s5;s7s8;s5;s2s5s6;s6;s10s12;s5;s10;s7;s13;s15;s17s18;s17;s19;s1s3;s20;s4s21s23;s22;s4;s6;s8;s8;s9;s9;s12;s12;s14;s14;s14;s15;s15;s16;s16;s16;s18;s18;s20;s21;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31371.inp" -scrdir="/scratch/" chk=000253387-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 000253387 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 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 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000179 0.000031 0.023068 0.008605 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.153066e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2409.9273453119 312 728 312 95 95 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 52 52 52 1.00e+00 60 F C22H26O4 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 0 328.2329999999998 AuxInfo=1/0/N:25,14,16,26,18,23,20,15,8,9,21,12,22,19,24,17,13,10,6,11,5,7,3,2,4,1/CRV:6.3,7.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,23.1,24.1/rA:52OO1O1OCCCCCC3C3CC3CCCC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s5;s7s8;s5;s2s5s6;s6;s10s12;s5;s10;s7;s13;s15;s17s18;s17;s19;s1s3;s20;s4s21s23;s22;s4;s6;s8;s8;s9;s9;s12;s12;s14;s14;s14;s15;s15;s16;s16;s16;s18;s18;s20;s21;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4739372 0.1064111 0.0967539 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= 21736 NPrTT= 110370 LenC2= 18451 LenP2D= 57471. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 3.53D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 297 297 297 297 297 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1152.83460548191 -1152.83052633835 0.004079143552 -1153.12427870577 -0.293752367415 -1152.28781895002 0.836459755753 -1153.27739620740 -0.989577257386 -1153.34122762313 -0.063831415726 -1153.34655519627 -0.005327573142 -1153.34675834350 -0.000203147231 -1153.34679236750 -0.000034023996 -1153.34680264547 -0.000010277973 -1153.34694498663 -0.000142341161 -1153.34695562685 -0.000010640214 -1153.34695286436 0.000002762486 -1153.34695590646 -0.000003042105 -1153.34695600912 -0.000000102656 -1153.34695601055 -0.000000001431 -1153.34695601074 -0.000000000190 -1153.34695601080 -0.000000000056 -1153.34695601080 -0.000000000001 -1153.34695601 19 1.147633968325e+03 -7.508044546040e+03 2.797136276392e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314950 IEndB= 314950 NGot= 402653184 MDV= 402452531 LenX= 402452531 LenY= 402354746 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 402652348 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= 740000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.06D-14 1.00D-09 XBig12= 5.81D+02 1.57D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.06D-14 1.00D-09 XBig12= 1.56D+02 2.16D+00. 156 vectors produced by pass 2 Test12= 2.06D-14 1.00D-09 XBig12= 5.74D-01 5.02D-02. 156 vectors produced by pass 3 Test12= 2.06D-14 1.00D-09 XBig12= 2.74D-04 1.23D-03. 92 vectors produced by pass 4 Test12= 2.06D-14 1.00D-09 XBig12= 3.30D-08 1.27D-05. 9 vectors produced by pass 5 Test12= 2.06D-14 1.00D-09 XBig12= 4.56D-12 1.37D-07. 2 vectors produced by pass 6 Test12= 2.06D-14 1.00D-09 XBig12= 3.40D-15 4.06D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 727 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 349.958 -24.325 233.837 13.190 16.486 175.569 546.958 -72.937 468.615 34.591 67.382 334.115 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13201.100S 2018-02-15T06:09:43.000+01:00 -18.79794 -18.79418 -18.75481 -18.75335 -10.02727 -9.98150 -9.97999 -9.96432 -9.95343 -9.92476 -9.91664 -9.91315 -9.91270 -9.91186 -9.91148 -9.90906 -9.90651 -9.90560 -9.90554 -9.90511 -9.90486 -9.90293 -9.90190 -9.90119 -9.89078 -9.88196 -0.99751 -0.96939 -0.94896 -0.92477 -0.80066 -0.77972 -0.74649 -0.72710 -0.71831 -0.68762 -0.68005 -0.67254 -0.65631 -0.65004 -0.63215 -0.61283 -0.59334 -0.57519 -0.55458 -0.54845 -0.53336 -0.52387 -0.49472 -0.47931 -0.47327 -0.44910 -0.44170 -0.43481 -0.42759 -0.42149 -0.41497 -0.41160 -0.40888 -0.40357 -0.40152 -0.39151 -0.38820 -0.38701 -0.38438 -0.37646 -0.36984 -0.36656 -0.36164 -0.35429 -0.35143 -0.34765 -0.34425 -0.34289 -0.33918 -0.33441 -0.32767 -0.32447 -0.32155 -0.31803 -0.31519 -0.30860 -0.29992 -0.29555 -0.28779 -0.28227 -0.27947 -0.27430 -0.27022 -0.25268 -0.22619 -0.22322 -0.21853 -0.19341 -0.17461 -0.06226 -0.05377 -0.04168 -0.03723 0.01505 0.03890 0.04156 0.06981 0.07408 0.08576 0.08818 0.09506 0.09865 0.10123 0.10578 0.11491 0.11719 0.12033 0.12464 0.12836 0.13265 0.13896 0.14262 0.14376 0.14913 0.14958 0.15379 0.15660 0.15784 0.16091 0.16146 0.16652 0.17223 0.17346 0.17971 0.18241 0.18353 0.18579 0.18695 0.19061 0.19394 0.19986 0.20433 0.20708 0.21204 0.21624 0.22109 0.22778 0.22905 0.23278 0.23848 0.24246 0.24685 0.25443 0.26469 0.26725 0.27513 0.27692 0.28017 0.28474 0.29006 0.29617 0.29812 0.30199 0.30414 0.31017 0.32431 0.32518 0.32900 0.34048 0.34328 0.34426 0.34868 0.35536 0.36303 0.36553 0.37054 0.37803 0.38162 0.38936 0.39123 0.39794 0.40057 0.40643 0.40857 0.41214 0.42077 0.42304 0.42792 0.43527 0.44825 0.45056 0.45728 0.46771 0.47702 0.48006 0.48362 0.49212 0.50094 0.50500 0.51838 0.52246 0.52856 0.53647 0.54246 0.55361 0.56166 0.56643 0.58859 0.59224 0.59909 0.60036 0.61496 0.62363 0.62976 0.63391 0.64510 0.65551 0.65915 0.67077 0.68547 0.70079 0.70498 0.73858 0.74307 0.77494 0.78840 0.79017 0.79776 0.80838 0.83111 0.84953 0.85329 0.86083 0.87235 0.88304 0.89147 0.89873 0.90143 0.91256 0.92049 0.93564 0.95593 0.95819 0.96865 0.98035 0.99215 1.00314 1.00586 1.01424 1.03003 1.04346 1.04887 1.06272 1.07553 1.07868 1.08364 1.09327 1.09490 1.10234 1.12145 1.12974 1.13588 1.15173 1.16682 1.17207 1.17400 1.18555 1.19585 1.21035 1.21417 1.23090 1.23651 1.25509 1.28548 1.28906 1.29880 1.31640 1.32931 1.35248 1.37532 1.40774 1.41806 1.45876 1.47401 1.49397 1.56504 1.67024 1.72908 1.78336 1.80105 22.31831 22.38573 22.46629 22.50964 22.51502 22.58281 22.58323 22.60430 22.61784 22.62136 22.63234 22.64065 22.65022 22.67035 22.68160 22.69567 22.70588 22.73584 22.74250 22.76122 22.80729 22.83536 41.53435 41.55593 41.55724 41.56574 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 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 -0.303217 -0.172397 -0.258154 -0.262865 0.088907 -0.356085 0.382898 -0.464723 -0.507694 0.248695 0.094414 -0.591170 0.105798 -0.761462 -0.545206 -0.776069 0.172214 -0.637511 0.409523 -0.364712 -0.605140 0.320418 -0.408448 0.327131 -0.772611 -0.536237 0.321505 0.244474 0.206286 0.228258 0.229595 0.240130 0.236675 0.201541 0.231804 0.239861 0.231066 0.219051 0.270124 0.218792 0.228492 0.218134 0.229175 0.248669 0.248512 0.250363 0.259365 0.241802 0.242755 0.219926 0.221223 0.246127 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 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 -0.303217 -0.172397 -0.258154 -0.262865 0.088907 -0.034580 0.382898 -0.013963 -0.049841 0.248695 0.094414 -0.114364 0.105798 -0.088256 -0.095088 -0.058661 0.172214 -0.190203 0.409523 -0.116043 -0.356629 0.320418 -0.158085 0.327131 -0.028689 0.151038 0.00000 1.20324934e+00 9.97735900e-01 1.73438918e+00 3.49958473e+02 -2.43249813e+01 2.33837110e+02 1.31899536e+01 1.64855310e+01 1.75568934e+02 -0.0009 -0.0008 0.0003 3.5652 4.2767 15.3334 29.5710 45.6551 58.2977 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.8270 45.1106 58.2364 62.1319 76.3666 85.4973 96.0752 104.7935 128.2938 135.7466 151.1241 174.9748 187.2655 200.1840 210.8210 215.4918 234.1689 237.2639 255.9814 263.0580 278.2740 284.7996 299.8556 311.1609 326.2625 357.3497 378.5305 396.5997 410.1052 439.2514 442.0914 449.3297 458.3560 471.3018 476.9462 526.4972 534.3082 545.2915 570.3274 572.8736 592.9432 608.2602 623.6407 655.2417 666.3587 704.1970 716.7638 736.6170 743.8231 749.4886 794.4914 812.1717 828.3810 852.4460 863.6856 876.7010 886.1288 893.6863 908.4174 937.9443 952.5086 973.7082 983.6095 989.2518 993.0571 997.8461 1009.6144 1034.4989 1038.8537 1042.2477 1052.3759 1070.4180 1099.8361 1112.5011 1115.9881 1124.1751 1133.1465 1144.7392 1154.7136 1157.6114 1159.4281 1173.4997 1179.2478 1199.6548 1207.4917 1225.0539 1230.6072 1244.7283 1253.5199 1275.2102 1278.7956 1288.3605 1294.2848 1315.8436 1323.6635 1328.8779 1349.5697 1356.9419 1370.9545 1378.3957 1380.4582 1389.1054 1390.9528 1423.8450 1445.0446 1446.7841 1450.7072 1451.4768 1453.9585 1454.4887 1456.1523 1462.5066 1466.4367 1470.6928 1472.2475 1473.6046 1474.9982 1484.6723 1499.9549 1574.0966 1616.5529 1635.1768 1638.2595 1642.2876 2944.1548 2956.2430 2957.5984 2963.3202 2984.0128 2995.9412 2996.3057 3003.5591 3007.6711 3013.6415 3035.1486 3037.2342 3044.3136 3044.9816 3059.5820 3065.3785 3084.7177 3093.7108 3096.2200 3097.7465 3119.8090 3123.9937 3138.6164 3140.9232 3144.0942 3170.2549 4.2674 4.3396 3.9413 3.9767 4.5044 2.6044 1.3798 6.3961 3.4936 3.6918 3.3993 1.5899 1.7562 1.4717 2.0074 1.8017 2.9866 2.6535 2.9609 2.1181 2.4475 3.0656 2.1202 3.2108 3.0804 3.1009 3.5962 3.7298 3.3640 3.8475 3.2757 3.3454 4.1774 4.5635 3.8566 4.4461 3.2837 4.3264 4.0661 3.2132 4.7361 3.0325 3.6239 3.5156 3.3084 5.6047 3.5372 4.9197 3.3080 3.6191 2.8027 2.3061 1.5640 2.0693 1.5729 2.2126 3.0194 5.1632 3.6716 1.6850 1.3771 1.9228 2.6552 2.0013 2.4087 2.1002 3.0238 2.2042 1.8602 1.6638 1.8829 2.1563 2.6138 1.2601 2.5072 2.6043 2.0717 2.1856 1.5694 1.6070 1.7842 1.4421 1.7337 2.5274 1.7093 1.5758 1.7734 2.4108 1.9194 2.2387 1.7314 1.4800 1.8796 1.5494 1.5630 1.5510 1.5817 1.8010 2.1467 2.9459 1.2472 1.2239 1.2091 2.1048 1.2850 1.2929 1.0855 1.1091 1.0620 1.0533 1.0797 1.0905 1.0501 1.0595 1.0854 1.0605 1.0658 1.0590 2.5784 7.5783 6.5188 10.0780 8.0989 9.0886 1.0687 1.0646 1.0332 1.0635 1.0599 1.0380 1.0360 1.0379 1.0606 1.0946 1.0914 1.0941 1.1038 1.1014 1.0850 1.1019 1.0982 1.0998 1.0990 1.0946 1.0995 1.0991 1.1023 1.0901 1.0878 1.0961 0.0021 0.0052 0.0079 0.0090 0.0155 0.0112 0.0075 0.0414 0.0339 0.0401 0.0457 0.0287 0.0363 0.0347 0.0526 0.0493 0.0965 0.0880 0.1143 0.0864 0.1117 0.1465 0.1123 0.1832 0.1932 0.2333 0.3036 0.3456 0.3334 0.4374 0.3772 0.3980 0.5171 0.5972 0.5169 0.7261 0.5523 0.7579 0.7793 0.6213 0.9811 0.6610 0.8304 0.8893 0.8655 1.6375 1.0707 1.5728 1.0783 1.1978 1.0423 0.8962 0.6323 0.8859 0.6913 1.0020 1.3969 2.4296 1.7852 0.8734 0.7361 1.0741 1.5135 1.1539 1.3995 1.2321 1.8160 1.3898 1.1828 1.0648 1.2286 1.4557 1.8628 0.9189 1.8397 1.9392 1.5673 1.6874 1.2329 1.2688 1.4131 1.1701 1.4205 2.1431 1.4683 1.3934 1.5823 2.2007 1.7770 2.1449 1.6682 1.4474 1.8551 1.5806 1.6135 1.6137 1.6973 1.9538 2.3772 3.2977 1.4003 1.3914 1.3783 2.5141 1.5810 1.5945 1.3460 1.3768 1.3227 1.3128 1.3489 1.3742 1.3304 1.3502 1.3861 1.3568 1.3661 1.3754 3.4179 11.0633 10.0368 15.8764 12.8068 14.4427 5.4581 5.4815 5.3248 5.5021 5.5606 5.4890 5.4799 5.5166 5.6529 5.8573 5.9239 5.9465 6.0272 6.0170 5.9843 6.1002 6.1569 6.2020 6.2076 6.1884 6.3050 6.3196 6.3976 6.3359 6.3356 6.4905 0.3300 0.4619 0.1235 1.8033 6.4608 1.4719 1.0052 0.2224 1.9116 2.6109 0.9361 2.6563 2.5315 0.2541 0.9321 0.5628 5.1961 1.1138 1.6557 0.9185 1.7595 1.8278 1.9788 0.4023 6.4736 6.0737 4.0351 1.0477 3.0179 7.1818 2.5136 2.3693 12.1661 0.6744 7.9976 2.6609 4.6139 0.9171 13.5632 5.5143 3.8386 2.6135 5.9688 0.2447 2.6592 3.8653 2.6523 1.3291 15.5831 6.2296 6.1155 10.5639 26.2369 9.0990 33.1118 2.5970 3.0006 74.2646 16.3546 9.8254 1.6617 30.1931 12.5828 4.9609 64.5648 19.9756 62.8974 14.5238 16.2833 13.3708 36.4446 15.4363 7.2471 0.2127 42.1108 8.6437 32.6738 58.2838 17.7253 2.8702 17.3288 16.9371 74.8904 298.9731 29.6723 2.7756 36.8713 63.7694 30.7219 12.7043 13.0510 48.8275 15.3433 12.2998 4.1943 2.6060 5.6501 10.2581 5.2479 26.3581 54.1252 18.4171 32.8086 21.8959 3.0254 0.2526 10.9695 7.8073 24.8155 20.0742 9.6138 18.3633 13.2267 16.9770 70.7297 8.6768 9.5235 9.8982 81.7807 5.8671 109.0549 167.4302 36.1599 151.1042 24.2676 32.9853 74.8100 28.4686 28.2850 7.0257 36.0064 2.0234 26.6215 20.2982 39.9709 30.0381 49.0793 13.9299 1.6465 22.9868 37.9461 23.6193 27.1052 9.0368 5.6447 30.4539 10.8742 20.8414 4.3012 9.4155 8 8 8 8 6 6 6 6 6 6 6 6 6 6 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