Gaussian 09 GINC-KIMIK2067 CBGUSER 000255807 EM64L-G09RevD.01 12-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 340.28829999999977 0 1 AuxInfo=1/0/N:10,11,12,13,14,15,27,28,23,25,24,26,19,21,20,22,7,8,17,18,9,4,5,16,6,2,3,1/E:(1,2,3,4,5,6)(7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)(22,23)(26,27)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,28.1/rA:58O1CCC3C3C3C3C3C3CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1s4s5;s4;s5;s7s8;s2;s2;s2;s3;s3;s3;s9;s16;s16;s17;s18;s17;s18;s19;s20;s21;s22;s23s25;s24s26;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3436.inp" -scrdir="/scratch/" chk=000255807.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000255807 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 16 12 12 12 12 12 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 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R60 1 2 2 2 2 3 3 3 3 4 4 5 5 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 6 4 10 11 12 5 13 14 15 6 7 6 8 9 29 9 30 16 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 17 18 19 21 20 22 23 49 24 50 25 51 26 52 27 53 28 54 27 55 28 56 57 58 1.218 1.5325 1.5404 1.5404 1.5429 1.5325 1.5404 1.5404 1.5429 1.5035 1.3439 1.5035 1.3439 1.4692 1.0953 1.4692 1.0953 1.355 1.1004 1.0937 1.0932 1.1004 1.0932 1.0937 1.0945 1.0945 1.0958 1.0932 1.0937 1.1004 1.1004 1.0932 1.0937 1.0958 1.0945 1.0945 1.4838 1.4838 1.4029 1.4029 1.4029 1.4029 1.3974 1.0885 1.3974 1.0885 1.3974 1.0885 1.3974 1.0885 1.3987 1.0891 1.3987 1.0891 1.3987 1.0891 1.3987 1.0891 1.0885 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 10 10 11 5 5 5 13 13 14 2 2 6 3 3 6 1 1 4 4 4 9 5 5 9 7 7 8 2 2 2 31 31 32 2 2 2 34 34 35 2 2 2 37 37 38 3 3 3 40 40 41 3 3 3 43 43 44 3 3 3 46 46 47 9 9 17 16 16 19 16 16 20 17 17 23 18 18 24 17 17 25 18 18 26 19 19 27 20 20 28 21 21 27 22 22 28 23 23 25 24 24 26 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 10 11 12 11 12 12 13 14 15 14 15 15 6 7 7 6 8 8 4 5 5 9 29 29 9 30 30 8 16 16 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 17 18 18 19 21 21 20 22 22 23 49 49 24 50 50 25 51 51 26 52 52 27 53 53 28 54 54 27 55 55 28 56 56 25 57 57 26 58 58 108.6853 108.687 112.0705 110.4676 108.4672 108.4677 108.6858 108.6878 112.0696 110.468 108.4672 108.4669 116.9537 123.0884 119.9578 116.9547 123.0877 119.9576 121.3681 121.3687 117.2632 123.0629 121.5583 115.3789 123.063 121.5581 115.3789 116.6955 121.6523 121.6522 110.9867 111.3487 111.6962 107.0255 107.6607 107.9133 110.9885 111.6959 111.347 107.6636 107.0221 107.914 111.8765 111.875 110.5984 108.3544 106.9421 106.9438 111.6963 111.3486 110.9867 107.9133 107.6605 107.0257 110.9891 111.6958 111.3467 107.664 107.0216 107.9139 110.5984 111.8751 111.8763 106.9438 106.9423 108.3544 123.1473 123.1474 113.7053 119.9489 119.9481 120.0998 119.9478 119.9491 120.0999 119.7654 119.9999 120.2346 119.7654 119.9996 120.235 119.7655 119.9995 120.2349 119.7655 119.9998 120.2347 120.2041 119.8245 119.9714 120.2041 119.8247 119.9713 120.204 119.8248 119.9712 120.2041 119.8245 119.9714 119.9611 120.0196 120.0193 119.9612 120.0193 120.0195 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 11 12 12 4 4 4 11 11 11 12 12 12 4 4 4 10 10 10 12 12 12 4 4 4 10 10 10 11 11 11 13 13 14 14 15 15 5 5 5 14 14 14 15 15 15 5 5 5 13 13 13 15 15 15 5 5 5 13 13 13 14 14 14 2 2 7 7 2 2 6 6 3 3 8 8 3 3 6 6 4 4 29 29 5 5 30 30 7 7 8 8 9 9 18 18 9 9 17 17 16 16 21 21 16 16 19 19 16 16 22 22 16 16 20 20 17 17 49 49 18 18 50 50 17 17 51 51 18 18 52 52 19 19 53 53 20 20 54 54 21 21 55 55 22 22 56 56 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 4 4 4 4 4 4 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 5 5 5 5 5 5 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 6 6 6 6 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 6 7 6 7 6 7 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 6 8 6 8 6 8 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 1 5 1 5 9 29 9 29 1 4 1 4 9 30 9 30 8 16 8 16 7 16 7 16 17 18 17 18 19 21 19 21 20 22 20 22 23 49 23 49 25 51 25 51 24 50 24 50 26 52 26 52 27 53 27 53 28 54 28 54 27 55 27 55 28 56 28 56 25 57 25 57 26 58 26 58 23 57 23 57 24 58 24 58 60.1156 -119.8831 -60.1536 119.8478 179.9801 -0.0185 -63.2517 177.6285 56.9028 55.9079 -63.212 176.0623 174.6664 55.5465 -65.1792 63.2317 -56.9274 -177.6527 -55.9268 -176.0859 63.1888 -174.685 65.1559 -55.5694 60.8939 -60.8999 179.9965 -179.1142 59.092 -60.0117 -59.1004 179.1059 60.0022 60.1294 -119.8671 -60.1411 119.8625 179.9936 -0.0028 56.9029 177.6287 -63.2512 176.064 -63.2102 55.9098 -65.1782 55.5475 174.6676 63.2361 -56.9239 -177.6488 -55.9238 -176.0838 63.1913 -174.6817 65.1583 -55.5666 179.9944 -60.9019 60.8918 -60.0137 59.0901 -179.1163 60.0002 179.1039 -59.1024 0.0168 -179.9838 -179.9845 0.0149 179.9928 -0.008 -0.0058 179.9934 -0.0095 179.9911 179.9871 -0.0124 179.9971 -0.0047 0.0007 179.999 -0.0059 179.9962 179.9948 -0.003 0.0086 -179.9935 -179.9897 0.0082 -179.9995 -0.0012 0.0027 -179.999 -90.3753 90.2716 89.6263 -89.7269 -90.346 90.301 89.6524 -89.7006 -179.3776 0.5686 -0.0255 179.9207 179.377 -0.5694 0.0249 -179.9216 -179.3774 0.5684 -0.0254 179.9205 179.3772 -0.5697 0.0251 -179.9218 0.0049 179.9406 -179.9412 -0.0054 0.0046 179.9403 -179.9411 -0.0054 -0.0037 -179.9398 179.9426 0.0065 -0.0041 -179.94 179.9427 0.0067 0.0163 179.936 -179.9194 0.0003 0.0164 179.9362 -179.9192 0.0006 -0.0169 -179.9366 179.9192 -0.0006 -0.0167 -179.9365 179.9192 -0.0006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 325 348 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 58 58 58 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= 26106 NPrTT= 132006 LenC2= 22426 LenP2D= 68112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 2.11D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 325 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00230 0.00231 0.00233 0.00234 0.00236 0.00627 0.00987 0.01032 0.01101 0.01165 0.01421 0.01515 0.01586 0.01719 0.01791 0.01903 0.01975 0.02035 0.02074 0.02081 0.02087 0.02095 0.02097 0.02102 0.02105 0.02106 0.02110 0.02111 0.02113 0.02116 0.02120 0.02129 0.02153 0.02185 0.02259 0.02430 0.04156 0.04366 0.05073 0.05139 0.05170 0.05192 0.05209 0.05245 0.05357 0.05453 0.05465 0.05467 0.05620 0.05629 0.05631 0.05651 0.05688 0.05729 0.06220 0.06480 0.14084 0.14928 0.15092 0.15630 0.15829 0.15884 0.15949 0.15967 0.15981 0.15992 0.15992 0.15998 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16005 0.16015 0.16017 0.16043 0.16082 0.16195 0.16251 0.17087 0.17490 0.21350 0.21969 0.21992 0.22000 0.22016 0.22656 0.23366 0.23459 0.23916 0.24797 0.24943 0.24993 0.25005 0.25705 0.27933 0.28150 0.28268 0.28421 0.28531 0.28601 0.29030 0.29253 0.30034 0.30797 0.31750 0.33104 0.33362 0.33601 0.33785 0.33812 0.33963 0.34107 0.34149 0.34201 0.34290 0.34300 0.34303 0.34303 0.34386 0.34393 0.34412 0.34419 0.34442 0.34448 0.34450 0.34618 0.34736 0.34919 0.34919 0.34920 0.34941 0.34977 0.34983 0.34988 0.34992 0.34999 0.35035 0.35390 0.36855 0.39501 0.41562 0.41647 0.41699 0.41755 0.42172 0.45079 0.45354 0.45501 0.45816 0.45871 0.45962 0.46119 0.47172 0.53015 0.53917 0.56251 0.76270 RFO step: Lambda=-5.25440581D-08. 1 2 0.00064532 0.00000012 0.00000007 0.00000004 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 R60 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 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 2.43505 2.92052 2.95004 2.94887 2.93256 2.92048 2.95008 2.94884 2.93255 2.82650 2.61040 2.82646 2.61038 2.75170 2.06458 2.75172 2.06456 2.67340 2.08040 2.09133 2.09097 2.08053 2.09092 2.09132 2.09072 2.09113 2.08866 2.09097 2.09134 2.08040 2.08054 2.09092 2.09132 2.08865 2.09114 2.09071 2.81161 2.81162 2.69483 2.69578 2.69480 2.69575 2.66394 2.07006 2.66394 2.07005 2.66458 2.06990 2.66460 2.06991 2.67461 2.07034 2.67460 2.07034 2.67345 2.07029 2.67346 2.07029 2.07044 2.07044 1.91083 1.91917 1.95665 1.91238 1.88247 1.88155 1.91072 1.91921 1.95674 1.91231 1.88248 1.88157 2.08134 2.12691 2.07485 2.08131 2.12695 2.07484 2.10683 2.10678 2.06958 2.15124 2.08478 2.04462 2.15126 2.08476 2.04463 2.04357 2.11979 2.11982 1.93249 1.91180 1.93472 1.89827 1.89966 1.88592 1.93457 1.93353 1.91224 1.90016 1.89666 1.88563 1.95587 1.95697 1.90044 1.89368 1.87673 1.87685 1.93471 1.91181 1.93251 1.88594 1.89965 1.89826 1.93460 1.93354 1.91223 1.90017 1.89663 1.88563 1.90045 1.95699 1.95585 1.87682 1.87673 1.89368 2.12198 2.12188 2.03933 2.10874 2.11267 2.06124 2.10863 2.11274 2.06129 2.11037 2.08111 2.09151 2.11036 2.08112 2.09151 2.11051 2.07949 2.09261 2.11046 2.07949 2.09266 2.09894 2.08958 2.09466 2.09892 2.08960 2.09466 2.09864 2.08899 2.09551 2.09865 2.08899 2.09550 2.08639 2.09824 2.09853 2.08641 2.09824 2.09851 1.07475 -2.08033 -1.02719 2.10091 -3.12005 0.00806 -1.05655 3.13319 1.05364 1.04952 -1.04392 -3.12347 3.09324 0.99980 -1.07976 1.05164 -1.05979 -3.13852 -1.04937 3.12240 1.04366 -3.09366 1.07810 -1.00063 1.07413 -1.06045 -3.13517 -3.10415 1.04446 -1.03026 -1.04054 3.10807 1.03335 1.07559 -2.07938 -1.02622 2.10200 -3.11920 0.00902 1.05353 3.13310 -1.05664 -3.12363 -1.04407 1.04937 -1.07992 0.99964 3.09309 1.05119 -1.06026 -3.13900 -1.04966 3.12207 1.04334 -3.09395 1.07779 -1.00095 -3.13496 -1.06026 1.07433 -1.03012 1.04458 -3.10402 1.03343 3.10813 -1.04047 -0.03222 3.10916 3.12245 -0.01935 -3.08812 -0.02548 0.04003 3.10268 -0.03275 3.10905 3.12182 -0.01957 -3.08847 -0.02565 0.03979 3.10262 -0.02144 3.12023 -3.08577 0.05589 -0.02075 3.12076 -3.08527 0.05625 -2.80089 0.34051 0.34078 -2.80101 -2.44263 0.73482 0.69915 -2.40659 -2.44291 0.73428 0.69849 -2.40750 -3.13266 0.03019 -0.02589 3.13696 3.12083 0.01577 0.01414 -3.09091 -3.13274 0.03003 -0.02573 3.13705 3.12093 0.01573 0.01399 -3.09121 0.01922 -3.12210 3.13943 -0.00189 0.01915 -3.12218 3.13943 -0.00189 0.00433 -3.12736 3.10911 -0.02259 0.00436 -3.12740 3.10929 -0.02248 -0.00018 3.13324 3.14114 -0.00863 -0.00023 3.13327 3.14110 -0.00859 -0.01150 3.13828 3.12016 -0.01325 -0.01143 3.13826 3.12030 -0.01319 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00005 0.00004 0.00012 0.00013 0.00011 0.00007 0.00007 0.00006 0.00017 0.00016 0.00016 0.00016 0.00015 0.00016 0.00019 0.00018 0.00019 -0.00036 -0.00023 -0.00042 -0.00029 -0.00040 -0.00026 -0.00017 -0.00017 -0.00017 -0.00012 -0.00013 -0.00012 -0.00009 -0.00009 -0.00009 0.00038 0.00037 0.00037 0.00034 0.00033 0.00033 0.00031 0.00031 0.00030 -0.00021 -0.00020 -0.00020 -0.00023 -0.00023 -0.00023 -0.00019 -0.00018 -0.00018 -0.00032 -0.00004 -0.00023 0.00004 -0.00006 -0.00001 -0.00015 -0.00010 0.00037 0.00010 0.00024 -0.00003 -0.00001 0.00005 0.00013 0.00018 0.00023 -0.00006 0.00019 -0.00011 -0.00022 0.00007 -0.00028 0.00002 0.00021 0.00024 -0.00010 -0.00007 -0.00041 -0.00049 -0.00044 -0.00052 -0.00005 0.00021 -0.00003 0.00024 -0.00006 -0.00011 0.00002 -0.00003 0.00009 0.00004 0.00001 -0.00004 0.00007 0.00009 -0.00018 -0.00017 -0.00006 0.00002 0.00020 0.00027 -0.00005 0.00000 0.00000 0.00004 0.00003 0.00007 0.00002 0.00006 -0.00002 -0.00006 0.00004 0.00000 -0.00007 -0.00003 -0.00015 -0.00011 0.00004 0.00005 0.00000 0.00000 0.00010 0.00000 0.00006 -0.00004 -0.00001 -0.00001 0.00003 0.00003 -0.00008 0.00002 -0.00012 -0.00002 2.43505 2.92051 2.95004 2.94888 2.93258 2.92049 2.95008 2.94887 2.93256 2.82648 2.61041 2.82648 2.61039 2.75169 2.06457 2.75168 2.06457 2.67339 2.08040 2.09133 2.09096 2.08053 2.09091 2.09132 2.09071 2.09113 2.08865 2.09096 2.09133 2.08040 2.08053 2.09092 2.09132 2.08865 2.09113 2.09071 2.81155 2.81158 2.69481 2.69575 2.69480 2.69575 2.66394 2.07006 2.66394 2.07005 2.66457 2.06991 2.66459 2.06990 2.67460 2.07034 2.67459 2.07034 2.67345 2.07028 2.67346 2.07028 2.07044 2.07044 1.91079 1.91913 1.95667 1.91237 1.88250 1.88158 1.91073 1.91923 1.95668 1.91235 1.88248 1.88158 2.08128 2.12696 2.07486 2.08136 2.12693 2.07483 2.10680 2.10682 2.06957 2.15123 2.08478 2.04463 2.15127 2.08477 2.04461 2.04358 2.11989 2.11971 1.93249 1.91180 1.93473 1.89827 1.89964 1.88593 1.93457 1.93353 1.91225 1.90015 1.89664 1.88564 1.95589 1.95697 1.90044 1.89368 1.87671 1.87685 1.93472 1.91180 1.93252 1.88594 1.89964 1.89826 1.93460 1.93354 1.91223 1.90017 1.89661 1.88563 1.90044 1.95699 1.95586 1.87683 1.87673 1.89368 2.12183 2.12203 2.03932 2.10876 2.11262 2.06127 2.10859 2.11278 2.06128 2.11035 2.08111 2.09153 2.11037 2.08111 2.09151 2.11049 2.07949 2.09263 2.11046 2.07949 2.09266 2.09894 2.08958 2.09466 2.09892 2.08960 2.09467 2.09864 2.08900 2.09550 2.09865 2.08899 2.09549 2.08640 2.09824 2.09852 2.08640 2.09825 2.09851 1.07521 -2.07996 -1.02668 2.10134 -3.11955 0.00846 -1.05663 3.13310 1.05354 1.04936 -1.04408 -3.12365 3.09313 0.99968 -1.07988 1.05168 -1.05973 -3.13848 -1.04925 3.12252 1.04378 -3.09359 1.07818 -1.00057 1.07430 -1.06029 -3.13500 -3.10399 1.04461 -1.03011 -1.04035 3.10825 1.03353 1.07523 -2.07960 -1.02664 2.10171 -3.11959 0.00876 1.05336 3.13293 -1.05681 -3.12376 -1.04420 1.04925 -1.08002 0.99955 3.09299 1.05157 -1.05989 -3.13862 -1.04933 3.12240 1.04367 -3.09364 1.07809 -1.00064 -3.13516 -1.06046 1.07413 -1.03035 1.04435 -3.10424 1.03324 3.10795 -1.04065 -0.03254 3.10912 3.12222 -0.01930 -3.08818 -0.02549 0.03988 3.10257 -0.03238 3.10915 3.12206 -0.01960 -3.08848 -0.02560 0.03992 3.10280 -0.02120 3.12017 -3.08559 0.05578 -0.02097 3.12084 -3.08555 0.05627 -2.80068 0.34074 0.34068 -2.80108 -2.44304 0.73432 0.69871 -2.40711 -2.44296 0.73449 0.69847 -2.40726 -3.13272 0.03008 -0.02587 3.13693 3.12092 0.01581 0.01415 -3.09096 -3.13267 0.03012 -0.02591 3.13688 3.12087 0.01574 0.01419 -3.09093 0.01917 -3.12211 3.13943 -0.00185 0.01918 -3.12210 3.13945 -0.00183 0.00432 -3.12742 3.10915 -0.02259 0.00429 -3.12744 3.10915 -0.02259 -0.00014 3.13328 3.14114 -0.00863 -0.00013 3.13327 3.14116 -0.00863 -0.01151 3.13826 3.12019 -0.01322 -0.01151 3.13828 3.12018 -0.01321 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000009 0.002778 0.000645 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.350051e-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 R60 1 2 2 2 2 3 3 3 3 4 4 5 5 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 6 4 10 11 12 5 13 14 15 6 7 6 8 9 29 9 30 16 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 17 18 19 21 20 22 23 49 24 50 25 51 26 52 27 53 28 54 27 55 28 56 57 58 1.2886 1.5455 1.5611 1.5605 1.5518 1.5455 1.5611 1.5605 1.5518 1.4957 1.3814 1.4957 1.3814 1.4561 1.0925 1.4561 1.0925 1.4147 1.1009 1.1067 1.1065 1.101 1.1065 1.1067 1.1064 1.1066 1.1053 1.1065 1.1067 1.1009 1.101 1.1065 1.1067 1.1053 1.1066 1.1064 1.4878 1.4878 1.426 1.4265 1.426 1.4265 1.4097 1.0954 1.4097 1.0954 1.41 1.0953 1.41 1.0953 1.4153 1.0956 1.4153 1.0956 1.4147 1.0955 1.4147 1.0955 1.0956 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 10 10 11 5 5 5 13 13 14 2 2 6 3 3 6 1 1 4 4 4 9 5 5 9 7 7 8 2 2 2 31 31 32 2 2 2 34 34 35 2 2 2 37 37 38 3 3 3 40 40 41 3 3 3 43 43 44 3 3 3 46 46 47 9 9 17 16 16 19 16 16 20 17 17 23 18 18 24 17 17 25 18 18 26 19 19 27 20 20 28 21 21 27 22 22 28 23 23 25 24 24 26 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 10 11 12 11 12 12 13 14 15 14 15 15 6 7 7 6 8 8 4 5 5 9 29 29 9 30 30 8 16 16 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 17 18 18 19 21 21 20 22 22 23 49 49 24 50 50 25 51 51 26 52 52 27 53 53 28 54 54 27 55 55 28 56 56 25 57 57 26 58 58 109.4824 109.9606 112.1075 109.5712 107.8575 107.8047 109.4762 109.9628 112.1132 109.5675 107.8581 107.8061 119.2521 121.8632 118.8803 119.2505 121.8654 118.8797 120.7123 120.7093 118.5783 123.2567 119.4492 117.1479 123.2583 119.4478 117.1484 117.0882 121.4553 121.4565 110.7233 109.5382 110.8516 108.7629 108.8425 108.0555 110.8427 110.7833 109.5634 108.8713 108.6703 108.0388 112.0629 112.1259 108.8874 108.5 107.5285 107.5357 110.8505 109.5386 110.7247 108.0563 108.8418 108.7621 110.8443 110.7837 109.5625 108.8715 108.6687 108.0389 108.888 112.1275 112.0622 107.5337 107.5289 108.5 121.5803 121.5745 116.8452 120.822 121.047 118.1004 120.8155 121.0508 118.1034 120.9151 119.2388 119.8349 120.915 119.2391 119.8348 120.9232 119.1463 119.8975 120.9204 119.1462 119.9006 120.2605 119.7242 120.0153 120.2592 119.7255 120.0153 120.2432 119.6904 120.0639 120.2438 119.6905 120.0633 119.5416 120.2201 120.2366 119.5424 120.2203 120.2357 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 11 12 12 4 4 4 11 11 11 12 12 12 4 4 4 10 10 10 12 12 12 4 4 4 10 10 10 11 11 11 13 13 14 14 15 15 5 5 5 14 14 14 15 15 15 5 5 5 13 13 13 15 15 15 5 5 5 13 13 13 14 14 14 2 2 7 7 2 2 6 6 3 3 8 8 3 3 6 6 4 4 29 29 5 5 30 30 7 7 8 8 9 9 18 18 9 9 17 17 16 16 21 21 16 16 19 19 16 16 22 22 16 16 20 20 17 17 49 49 18 18 50 50 17 17 51 51 18 18 52 52 19 19 53 53 20 20 54 54 21 21 55 55 22 22 56 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 4 4 4 4 4 4 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 5 5 5 5 5 5 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 6 6 6 6 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 6 7 6 7 6 7 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 6 8 6 8 6 8 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 1 5 1 5 9 29 9 29 1 4 1 4 9 30 9 30 8 16 8 16 7 16 7 16 17 18 17 18 19 21 19 21 20 22 20 22 23 49 23 49 25 51 25 51 24 50 24 50 26 52 26 52 27 53 27 53 28 54 28 54 27 55 27 55 28 56 28 56 25 57 25 57 26 58 26 58 23 57 23 57 24 58 24 61.5784 -119.1944 -58.8539 120.3733 -178.7655 0.4617 -60.536 179.5186 60.3689 60.1333 -59.8121 -178.9618 177.2295 57.2841 -61.8655 60.2544 -60.7212 -179.8239 -60.1243 178.9001 59.7975 -177.2537 61.7707 -57.332 61.5429 -60.7591 -179.632 -177.8549 59.8431 -59.0297 -59.6188 178.0791 59.2063 61.627 -119.1394 -58.7982 120.4354 -178.7168 0.5169 60.363 179.5133 -60.5412 -178.9711 -59.8209 60.1247 -61.8749 57.2753 177.2208 60.2286 -60.7486 -179.8512 -60.1413 178.8814 59.7789 -177.2702 61.7526 -57.35 -179.6199 -60.7482 61.5546 -59.0216 59.8501 -177.8471 59.2111 178.0828 -59.6144 -1.8463 178.142 178.9033 -1.1084 -176.9364 -1.4597 2.2935 177.7702 -1.8764 178.1353 178.8669 -1.1214 -176.9566 -1.4694 2.2798 177.767 -1.2281 178.7761 -176.8018 3.2024 -1.1891 178.8067 -176.7729 3.2228 -160.4792 19.5095 19.5252 -160.4861 -139.9523 42.1019 40.0585 -137.8873 -139.9684 42.0713 40.0208 -137.9395 -179.4881 1.7296 -1.4832 179.7345 178.8102 0.9038 0.81 -177.0964 -179.493 1.7207 -1.474 179.7398 178.816 0.901 0.8018 -177.1132 1.1011 -178.8834 179.8761 -0.1084 1.0972 -178.8875 179.8762 -0.1084 0.2483 -179.1848 178.139 -1.294 0.25 -179.1871 178.1494 -1.2877 -0.0102 179.5211 179.9743 -0.4944 -0.013 179.523 179.9716 -0.4924 -0.6588 179.81 178.7721 -0.7591 -0.6549 179.8092 178.7801 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 340.28829999999977 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-0.00005 0.00590 0.00000 -0.01326 -0.00001 -0.00159 0.01474 0.00635 0.00000 0.00000 0.00000 0.00622 0.00000 0.00083 0.00000 0.00137 0.00000 0.00000 -0.00140 0.00000 0.00000 0.04164 -0.00279 -0.02638 -0.00521 0.01079 -0.00004 0.01909 0.01540 -0.01778 0.00009 -0.03906 -0.00809 -0.03213 0.00447 -0.00001 0.00113 0.00368 0.00000 0.00000 0.00001 0.01149 0.00681 -0.00021 -0.00005 -0.00001 0.01190 -0.00380 0.00004 0.02736 -0.02307 0.00007 0.00000 -0.00001 0.00004 0.03411 -0.01283 0.06223 0.04817 0.07111 0.00086 -0.01528 -0.05164 -0.00015 -0.00002 -0.08365 0.02271 0.05925 -0.00006 0.00269 -0.07277 -0.03933 0.00005 -0.03245 -0.02334 -0.00015 -0.00005 -0.02464 -0.00249 0.02035 -0.00010 0.00018 0.00006 0.04472 -0.00002 -0.00549 -0.00001 -0.03091 0.00385 -0.04485 0.04077 -0.00010 0.00008 0.06579 0.00015 0.00000 -0.00892 0.03583 -0.00008 0.00001 0.03110 -0.01566 0.09888 -0.00004 -0.00110 0.02127 0.00004 -0.00003 -0.00003 -0.04357 0.01014 0.00009 0.02734 0.00006 0.00762 0.04450 0.01599 0.03372 0.04956 0.03580 -0.04682 -0.00002 0.00010 0.00069 -0.00021 0.05188 -0.00002 -0.00332 0.00553 0.04748 0.00021 -0.00005 0.01218 -0.01584 0.00158 0.01669 -0.04524 -0.01726 -0.00013 0.00041 0.04835 0.03104 0.07704 -0.00039 -0.00002 -0.05532 0.05057 -0.01454 0.00028 -0.00006 0.08320 0.00188 0.02190 -0.09879 -0.00009 -0.01089 0.00004 0.01439 0.00003 -0.03694 0.00742 -0.08589 -0.00013 -0.04615 0.06355 -0.00087 -0.05977 0.02472 -0.06814 0.00024 0.11949 0.07965 0.08771 -0.00026 -0.06010 0.06213 -0.03409 0.00003 0.04192 -0.00046 -0.04904 -0.07792 0.00003 0.00034 -0.07196 0.04026 0.43271 -0.26748 0.14141 -0.00103 -0.00523 -0.06858 0.71151 0.04572 -0.00772 -0.06392 -0.08235 0.00002 0.23589 0.00050 -0.00027 -0.00054 0.43524 0.25956 -0.15947 -0.41632 -0.00054 -0.48585 0.19434 -0.15919 -0.09035 -0.00057 0.48245 -0.33452 0.02262 -0.00038 -0.09284 -0.00026 0.00047 -0.03321 -0.11988 0.49520 0.31336 -0.31775 -0.08591 -0.00826 0.01436 0.01239 0.00825 -0.00641 0.00000 0.00000 0.00590 -0.00916 0.00250 0.00304 0.00114 0.00116 0.00000 0.00000 -0.00030 -0.00014 0.00000 0.00295 0.00005 0.00035 -0.00073 -0.00099 0.00725 0.00883 0.00396 0.00146 -0.00178 -0.00020 -0.00001 0.00012 0.00132 0.00107 -0.00059 0.00006 0.00001 0.00005 -0.00071 0.00118 -0.00206 0.00199 0.00001 0.00001 -0.00106 0.00113 -0.00013 0.00000 0.00000 0.00009 0.00034 0.00025 0.00000 0.00017 -0.00005 0.00006 -0.00013 0.00006 -0.00016 -0.00699 0.00230 0.00181 -0.00052 0.00066 0.00107 -0.00002 0.00770 0.00001 -0.00123 -0.00421 0.00018 0.00339 0.00000 0.00000 -0.00620 -0.00005 0.00606 0.00000 0.00316 0.00528 0.00482 -0.02228 -0.03470 -0.01981 0.05096 -0.04731 0.03796 0.00000 0.01649 0.00000 -0.01879 0.00140 0.03817 -0.00002 -0.00018 0.04856 -0.00006 -0.00083 0.08935 -0.00647 0.00002 0.05533 -0.06693 0.01719 0.01267 0.00002 0.05018 -0.00846 0.00023 -0.11769 0.00000 0.05775 0.00004 -0.00003 -0.07959 -0.00005 -0.00005 0.00521 0.00001 -0.01292 -0.00001 0.00125 0.02254 0.00369 0.00000 0.00000 0.00001 0.00695 0.00000 0.00321 0.00001 -0.00827 0.00001 0.00003 -0.00402 0.00002 -0.00001 0.39494 0.01463 -0.47016 -0.04401 0.18207 -0.00072 0.26813 0.04728 -0.19093 0.00013 -0.34184 -0.47442 -0.36397 0.07882 -0.00023 -0.17511 0.05988 -0.00011 0.00001 0.00007 0.13794 0.16990 0.20985 -0.01914 0.00007 0.10980 -0.08761 0.00164 0.34244 0.07360 0.00190 0.00002 -0.00009 0.00025 0.37478 -0.06897 0.48559 0.44335 0.52063 0.00505 -0.11121 -0.28820 -0.00092 -0.00007 -0.37820 0.05487 0.28197 -0.00087 0.01432 -0.37312 0.05971 0.00031 -0.17583 -0.72267 -0.00496 -0.00238 -0.15221 0.00907 0.86242 0.00149 0.01050 -0.00108 0.15108 -0.00041 0.05107 0.00034 -0.39685 0.15894 -0.44836 0.76127 0.00018 0.00191 1.31665 0.00274 0.00051 1.10663 0.43220 -0.00310 0.00147 0.83700 -1.19075 1.46837 0.00119 0.04237 -0.29636 -0.00086 0.00018 0.00010 -0.53913 0.01004 0.00106 0.26266 0.00105 -0.08996 0.34305 -0.08407 0.67516 -0.11698 -0.09118 -0.61420 0.00019 0.00171 0.12428 -0.00111 0.31086 0.00161 0.20831 0.67367 0.34456 0.00102 0.00051 -0.00861 -0.41362 0.17561 0.40476 -1.03145 -0.00258 -0.00236 0.00882 1.71652 0.46929 1.30449 -0.00635 -0.00033 -0.07602 2.35150 1.16331 -0.00072 -0.00006 0.82232 0.01850 0.41557 -1.41547 -0.00119 -0.09085 0.00073 -0.05010 -0.00007 -0.34038 -0.43548 -0.52097 0.00049 -0.30278 0.37826 -0.00447 -0.28775 -0.05366 -0.00307 -0.00194 -0.70322 -0.58083 -0.57770 0.00362 -0.51002 0.04452 -0.31012 0.00067 -0.16889 0.00161 0.18592 0.03716 0.00007 -0.00016 0.17186 -0.14512 -1.02874 0.55598 -0.37791 0.00277 0.01279 0.53267 -1.88145 -0.08849 0.01583 0.37749 0.23960 0.00022 -0.65522 -0.00167 0.00102 0.00231 -1.55867 -0.94867 0.49211 1.48902 0.00164 1.39580 -0.40526 0.94336 0.13575 0.00456 -1.74831 1.74848 -0.14518 0.00139 0.27198 0.00065 -0.00176 0.13365 0.43726 -1.75293 -0.96356 0.77757 -0.03450 0.01727 -0.07320 -0.07219 -0.05308 0.05700 -0.00004 -0.00005 -0.06151 0.08576 -0.03321 -0.03639 -0.00423 0.01803 0.00001 0.00001 -0.00303 0.00484 0.00000 -0.05836 -0.00093 -0.00407 0.01052 0.00802 -0.01913 -0.01232 -0.04594 -0.02311 0.01840 -0.00026 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 57 H 1S 2S 58 H 1S 2S 1 -4.3582 -0.0026 0.0004 4.3582 -178.1450 -154.6671 -158.1453 -0.0138 -0.0011 -0.0076 -14.4925 8.9854 5.5071 -0.0138 -0.0011 -0.0076 -113.8625 -0.0867 0.0112 -65.4284 0.0240 0.0439 -53.4431 -0.0213 -0.0083 0.0027 -9111.9265 -6027.8192 -978.5277 -1.6763 -0.2692 -0.1925 1.8289 -0.1889 1.8805 -2123.2151 -1549.5893 -1158.1158 0.5744 -0.0112 -0.2358 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.28829999999977 AuxInfo=1/0/N:10,11,12,13,14,15,27,28,23,25,24,26,19,21,20,22,7,8,17,18,9,4,5,16,6,2,3,1/E:(1,2,3,4,5,6)(7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)(22,23)(26,27)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,28.1/rA:58O1CCC3C3C3C3C3C3CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1s4s5;s4;s5;s7s8;s2;s2;s2;s3;s3;s3;s9;s16;s16;s17;s18;s17;s18;s19;s20;s21;s22;s23s25;s24s26;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2040357 0.1438979 0.0932733 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= 330 333 333 333 333 MxSgAt= 58 MxSgA2= 58. 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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= 26106 NPrTT= 132006 LenC2= 22323 LenP2D= 67724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 2.54D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 330 330 332 333 333 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1119.95113851969 -1120.08428403479 -0.133145515099 -1119.52483504082 0.559448993971 -1120.23784954444 -0.713014503620 -1120.30076631576 -0.062916771314 -1120.42351427681 -0.122747961056 -1120.52424958555 -0.100735308739 -1120.52614320796 -0.001893622411 -1120.52747559098 -0.001332383020 -1120.52755647380 -0.000080882814 -1120.52756210834 -0.000005634546 -1120.52731297731 0.000249131029 -1120.52733412406 -0.000021146751 -1120.52732043068 0.000013693385 -1120.52733414549 -0.000013714809 -1120.52733509788 -0.000000952390 -1120.52733510327 -0.000000005396 -1120.52733510365 -0.000000000376 -1120.52733510383 -0.000000000175 -1120.52733510382 0.000000000003 -1120.52733510 20 1.115928297200e+03 -7.724709450272e+03 2.927423166320e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369546 IEndB= 369546 NGot= 402653184 MDV= 402416219 LenX= 402416219 LenY= 402300178 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. -1.71463705e+00 -1.01901038e-03 1.66438569e-04 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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.083777445 0.000056968 -0.000018543 -0.004335384 -0.002860809 -0.000000959 -0.004330000 0.002852744 0.000000204 0.025983605 -0.002129722 0.000006046 0.025981176 0.002160658 -0.000003570 -0.083939936 -0.000048934 0.000015213 -0.033890241 0.003271612 -0.000006932 -0.033887956 -0.003314492 0.000006570 0.036787795 0.000020039 0.000000021 0.009782431 0.005022340 0.003030472 0.009778337 0.005010385 -0.003040037 0.000756925 0.000878351 -0.000000251 0.009789695 -0.005011274 -0.003033449 0.009787162 -0.004997324 0.003032084 0.000753878 -0.000875498 0.000000303 -0.021798108 -0.000013805 0.000000996 0.007506189 -0.004144059 -0.000004925 0.007497133 0.004155729 0.000004389 -0.000079522 -0.001311256 0.005433970 -0.000072544 0.001310836 -0.005432692 -0.000058376 -0.001308985 -0.005432778 -0.000066490 0.001309835 0.005433121 -0.003261789 0.004377357 0.009309235 -0.003252910 -0.004386384 -0.009308050 -0.003251781 0.004377548 -0.009311792 -0.003249679 -0.004376935 0.009314726 -0.006055372 0.008924834 -0.000010741 -0.006043839 -0.008933912 0.000004645 0.002382118 -0.000679110 0.000002856 0.002383884 0.000680550 -0.000002164 -0.000090639 0.000563321 -0.000356386 0.002508986 -0.008579192 -0.001013164 -0.005914600 -0.000370910 0.006507978 -0.000092255 0.000573956 0.000358626 -0.005915941 -0.000384261 -0.006507017 0.002507819 -0.008573762 0.001029782 -0.004987892 0.000266194 -0.006219073 -0.004984823 0.000278873 0.006220366 0.005595687 -0.003585246 0.000002971 -0.005916995 0.000366650 -0.006506520 0.002498365 0.008582914 0.001015625 -0.000092841 -0.000566137 0.000358730 -0.000092337 -0.000577796 -0.000359565 -0.005915530 0.000374811 0.006509421 0.002495285 0.008576079 -0.001027342 0.005591513 0.003593679 -0.000003461 -0.004985764 -0.000281530 -0.006219314 -0.004986892 -0.000274539 0.006219941 0.001864226 -0.001902305 0.003886607 0.001863621 0.001904879 -0.003885682 0.001872742 -0.001905043 -0.003881367 0.001867806 0.001907344 0.003882172 -0.001159965 0.002068546 0.003950125 -0.001155220 -0.002070631 -0.003950366 -0.001154171 0.002066580 -0.003953769 -0.001153697 -0.002067197 0.003953065 -0.002722748 0.004106430 -0.000003158 -0.002717591 -0.004108998 0.000002810 0.083939936 0.011328687 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1120.55542477338 -1120.55543508489 -0.000010311516 -1120.55543502092 0.000000063969 -1120.55543510931 -0.000000088384 -1120.55543511428 -0.000000004974 -1120.55543512206 -0.000000007783 -1120.55543512286 -0.000000000793 -1120.55543512291 -0.000000000050 -1120.55543512296 -0.000000000049 -1120.55543512 9 1.114499016364e+03 -7.676454855403e+03 2.904157017400e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369546 IEndB= 369546 NGot= 402653184 MDV= 402416219 LenX= 402416219 LenY= 402300178 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.725220 -9.963325 -9.941571 -9.933428 -9.933413 -9.927041 -9.922846 -9.922844 -9.920979 -9.920972 -9.920925 -9.920919 -9.920648 -9.920644 -9.920569 -9.920567 -9.909560 -9.909550 -9.908317 -9.908303 -9.904482 -9.904470 -9.874605 -9.874601 -9.862927 -9.862914 -9.862266 -9.862240 -0.915494 -0.808306 -0.788224 -0.775754 -0.740480 -0.739895 -0.711264 -0.692441 -0.690318 -0.686165 -0.660766 -0.659597 -0.608833 -0.605487 -0.598458 -0.596425 -0.595982 -0.567196 -0.560945 -0.552895 -0.544166 -0.536914 -0.518987 -0.490749 -0.481636 -0.459059 -0.456276 -0.438685 -0.435526 -0.419995 -0.416140 -0.411665 -0.403365 -0.399674 -0.395335 -0.387931 -0.386573 -0.382147 -0.377398 -0.376424 -0.374379 -0.367695 -0.357042 -0.355543 -0.342162 -0.339719 -0.330063 -0.327674 -0.326071 -0.323711 -0.322064 -0.319858 -0.315752 -0.312715 -0.311568 -0.306972 -0.306235 -0.301020 -0.288704 -0.282573 -0.277761 -0.276124 -0.273442 -0.268400 -0.266346 -0.254878 -0.246371 -0.241344 -0.238166 -0.220425 -0.188591 -0.175979 -0.121205 -0.059681 -0.058537 -0.046750 -0.041742 -0.024355 0.009772 0.076848 0.080646 0.081808 0.085880 0.090959 0.099292 0.108015 0.108776 0.115728 0.119012 0.124150 0.124886 0.128693 0.130400 0.131160 0.134648 0.138470 0.139060 0.142055 0.143718 0.145022 0.150992 0.154528 0.156299 0.164881 0.168710 0.170813 0.173100 0.175023 0.177808 0.185104 0.186241 0.187416 0.198488 0.199537 0.200985 0.204645 0.205144 0.212707 0.214739 0.215282 0.222560 0.224961 0.228431 0.230803 0.231572 0.244659 0.245504 0.251718 0.254025 0.254947 0.257953 0.260678 0.264649 0.276518 0.280932 0.283687 0.291792 0.295850 0.300674 0.303467 0.307845 0.308583 0.309598 0.310992 0.311816 0.316925 0.321374 0.322017 0.340567 0.343072 0.343106 0.344898 0.349518 0.350779 0.356110 0.358586 0.360693 0.362629 0.371266 0.373461 0.376447 0.377534 0.383459 0.387646 0.391380 0.393977 0.401363 0.401606 0.402250 0.404782 0.405040 0.409855 0.414332 0.420512 0.422598 0.430690 0.433859 0.434129 0.449429 0.453877 0.455904 0.458104 0.466098 0.476146 0.478141 0.491845 0.502641 0.507712 0.510952 0.521506 0.529806 0.542712 0.549936 0.559214 0.565588 0.569021 0.572004 0.583577 0.585698 0.595070 0.595847 0.607389 0.613474 0.622202 0.633927 0.635490 0.637437 0.640260 0.651344 0.654660 0.658532 0.668210 0.669018 0.678042 0.693926 0.704167 0.708179 0.722545 0.736233 0.812639 0.817843 0.840616 0.850665 0.859902 0.872332 0.879548 0.898103 0.906557 0.912687 0.915822 0.919315 0.941181 0.951017 0.971288 0.974132 0.981336 0.981869 0.989807 0.990494 1.003053 1.027110 1.043676 1.048274 1.060076 1.073392 1.074769 1.096370 1.098579 1.101794 1.105601 1.119425 1.120302 1.137548 1.156013 1.157962 1.162201 1.164538 1.172550 1.174667 1.178324 1.188290 1.200159 1.206932 1.217077 1.228245 1.233241 1.237853 1.252770 1.277943 1.284679 1.290009 1.294707 1.304702 1.307114 1.315356 1.364073 1.373114 1.394305 1.409302 1.495873 1.499641 1.537711 1.560508 1.771895 22.291261 22.405222 22.437835 22.529859 22.539970 22.547707 22.579088 22.587331 22.599247 22.615467 22.643852 22.650206 22.652677 22.656978 22.659570 22.660158 22.661104 22.674308 22.676456 22.695732 22.721876 22.732449 22.762459 22.763377 22.788400 22.799801 22.833691 41.611248 29.116574 15.954218 15.953326 15.953036 15.954270 15.952816 15.955793 15.956064 15.953419 15.953845 15.954580 15.955402 15.955258 15.955306 15.955422 15.955580 15.960010 15.960858 15.952690 15.954046 15.950915 15.952133 15.955960 15.956016 15.956299 15.956322 15.956333 15.956347 2.567717 1.470623 1.491161 1.521170 1.518771 1.376116 1.445487 1.594950 1.597695 1.641803 1.593177 1.644172 1.508770 1.322656 1.481509 1.329213 1.334510 1.439998 1.478445 1.496480 1.468834 1.613990 1.345851 1.265004 1.034218 1.418044 1.307183 1.290784 1.321279 1.313202 1.338019 1.371681 1.390319 1.021922 1.291129 1.170136 1.203793 1.245987 1.019249 1.380503 0.964402 1.173179 1.071330 1.105919 1.036111 1.024104 1.498082 1.262618 1.008939 1.223049 1.558911 1.270659 1.208921 1.105299 1.384057 1.287227 1.238743 1.057123 1.305253 1.447450 1.197586 1.437636 1.310618 1.353289 1.322528 1.239718 1.129155 1.175898 1.171141 1.237983 1.549655 2.324535 1.614138 1.413963 1.339074 1.465433 1.557805 1.513966 1.729748 1.647833 1.698254 1.077595 1.165865 1.081678 1.159872 1.133690 1.517763 1.033700 1.148219 1.183462 1.185847 1.166585 1.170892 1.199629 1.111577 1.233479 1.299740 1.272498 1.249351 1.114179 1.427888 1.338924 1.475597 0.893572 1.082939 1.266444 1.253605 0.961505 1.156500 0.905550 1.058216 1.064940 1.416609 1.100681 1.475796 1.493189 0.938409 1.384403 0.947656 1.181509 1.211759 1.318489 1.492598 1.329995 1.346191 1.183503 1.672596 1.282952 1.395673 1.526124 1.502628 1.466565 1.624059 1.625572 1.584489 1.382078 1.268167 1.471553 1.183565 2.131717 1.438986 1.574649 1.097521 1.710837 1.545615 1.293061 1.898134 1.346356 1.747754 2.115590 1.622332 1.668321 1.704919 1.928840 1.398517 1.221156 1.656534 1.510557 1.687314 1.654477 2.119370 1.735623 1.930916 1.628881 1.885921 1.999047 1.372881 1.762522 1.768460 1.747343 0.987211 2.028389 2.152471 2.358961 2.141533 1.916230 2.184020 2.072001 2.249123 2.186567 2.405047 2.574866 2.562211 2.020889 2.143919 2.063206 1.946333 1.907433 2.059328 2.405254 2.653498 2.007466 2.173389 1.875306 2.249902 1.796699 1.980227 2.078780 1.859197 2.330488 2.623402 2.639258 2.834666 1.972952 2.178995 2.491195 2.268104 1.975386 2.312713 2.126428 2.187354 2.029812 1.809056 2.375842 2.003743 2.422218 2.557017 2.110423 2.394602 2.115906 2.493644 2.679533 2.551852 2.732980 2.863466 2.748425 2.944070 2.949061 2.808803 2.837755 2.606569 2.952335 2.772882 2.664314 2.972781 2.869133 3.106747 2.947538 3.073614 2.901244 3.078539 3.041990 2.777361 2.874208 2.816072 2.725485 2.713588 2.678763 2.627141 2.738844 2.793047 2.691720 2.675912 2.742817 2.795095 2.819460 2.591400 2.690600 2.720937 2.692576 2.867024 2.801228 2.956965 2.962381 2.857450 2.749967 2.700527 2.817075 2.872778 2.596685 2.912191 2.847286 2.887473 2.743124 2.660537 2.879892 2.947008 3.224343 3.246692 2.903839 2.965696 3.104219 3.019804 5.304591 57.410246 57.405577 57.412309 57.415744 57.406472 57.405421 57.403768 57.407238 57.401404 57.401318 57.405744 57.401979 57.398901 57.398144 57.398513 57.392825 57.399074 57.402471 57.398332 57.386328 57.397487 57.395022 57.383608 57.382695 57.400365 57.407282 57.387003 105.841989 1.114499016364D+03 PT35709.900S 2018-02-13T03:14:34.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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|57 H 1S|2S|58 H 1S|2S 1.13239 0.85923 0.96539 0.85448 1.08760 1.35819 0.97611 0.18893 0.39783 0.36000 1.17434 0.81392 0.72453 0.51169 0.86821 0.84829 0.86783 0.00213 0.03669 -0.00403 1.17434 0.81392 0.72453 0.51169 0.86823 0.84827 0.86783 0.00203 0.03679 -0.00403 1.17440 0.81362 0.75005 0.47066 0.94144 0.89718 0.74698 -0.26044 -0.15979 0.23723 1.17440 0.81362 0.75005 0.47067 0.94142 0.89720 0.74698 -0.26060 -0.15966 0.23723 1.17448 0.81348 0.77725 0.43983 0.87181 0.94250 0.70757 0.12503 0.13608 0.15174 1.17433 0.81361 0.74724 0.63426 0.95434 0.92802 0.75180 0.18641 0.19671 0.23032 1.17433 0.81361 0.74724 0.63426 0.95440 0.92796 0.75180 0.18642 0.19670 0.23033 1.17433 0.81369 0.75391 0.41028 0.93019 0.91777 0.77262 -0.13436 -0.33687 0.22855 1.17422 0.81423 0.72398 0.70602 0.90891 0.93833 0.87530 0.21829 0.23581 0.16092 1.17422 0.81423 0.72399 0.70601 0.90893 0.93831 0.87528 0.21832 0.23583 0.16086 1.17423 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50 51 52 53 54 55 56 57 58 O C C C C C 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 H H -0.180155 0.156406 0.156402 0.388664 0.388678 -0.139783 -0.617040 -0.617042 0.469887 -0.756012 -0.755975 -0.769761 -0.755996 -0.755984 -0.769764 -0.136464 0.299817 0.299820 -0.378463 -0.378489 -0.378532 -0.378506 -0.236547 -0.236541 -0.236545 -0.236553 -0.244076 -0.244075 0.280640 0.280642 0.270315 0.211170 0.212864 0.270297 0.212867 0.211173 0.218323 0.218336 0.228364 0.212862 0.211167 0.270316 0.270286 0.212872 0.211175 0.228366 0.218332 0.218329 0.242721 0.242743 0.242792 0.242769 0.233484 0.233486 0.233489 0.233487 0.234480 0.234479 0.00000 -9.92704 -9.92285 -9.92284 -9.92098 -9.92097 -9.92092 -9.92092 -9.92065 -9.92064 -9.92057 -9.92057 -9.90956 -9.90955 -9.90832 -9.90830 -9.90448 -9.90447 -9.87461 -9.87460 -9.86293 -9.86291 -9.86227 -9.86224 -0.91549 -0.80831 -0.78822 -0.77575 -0.74048 -0.73990 -0.71126 -0.69244 -0.69032 -0.68616 -0.66077 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0.86809 0.21154 0.23038 0.16028 1.17427 0.81425 0.72362 0.71300 0.90298 0.93249 0.86499 0.21331 0.22784 0.15991 1.17427 0.81419 0.72443 0.71607 0.90248 0.88393 0.91354 0.19420 0.20513 0.22543 1.17427 0.81424 0.72393 0.71148 0.90174 0.92975 0.86797 0.21179 0.23030 0.16011 1.17427 0.81425 0.72361 0.71303 0.90289 0.93245 0.86513 0.21317 0.22780 0.16012 1.17427 0.81419 0.72443 0.71607 0.90241 0.88402 0.91353 0.19404 0.20531 0.22540 1.17440 0.81364 0.75237 0.48911 0.92779 0.88785 0.75396 -0.07512 -0.07090 0.22569 1.17435 0.81380 0.74792 0.49796 0.87563 0.86677 0.85831 -0.02463 0.00251 -0.06522 1.17435 0.81380 0.74792 0.49794 0.87565 0.86694 0.85814 -0.02471 0.00203 -0.06471 1.17440 0.81395 0.75326 0.56624 0.85876 0.88299 0.86388 0.12627 0.11582 0.23629 1.17440 0.81395 0.75327 0.56627 0.85874 0.88322 0.86367 0.12654 0.11549 0.23630 1.17440 0.81393 0.75362 0.56504 0.88120 0.86444 0.85961 0.21521 0.10825 0.16356 1.17440 0.81393 0.75362 0.56506 0.88114 0.86473 0.85939 0.21547 0.10799 0.16356 1.17441 0.81412 0.75458 0.53214 0.88195 0.86839 0.85639 0.18445 0.05935 0.10382 1.17441 0.81412 0.75457 0.53215 0.88191 0.86863 0.85619 0.18453 0.05910 0.10402 1.17441 0.81413 0.75423 0.53335 0.86411 0.87471 0.86863 0.05003 0.12810 0.17346 1.17441 0.81413 0.75423 0.53338 0.86409 0.87494 0.86841 0.05028 0.12771 0.17364 1.17443 0.81414 0.75639 0.54694 0.86905 0.88151 0.84611 0.10937 0.16700 0.07780 1.17443 0.81414 0.75639 0.54693 0.86895 0.88180 0.84592 0.10916 0.16691 0.07811 0.51792 0.18834 0.51793 0.18839 0.50733 0.22031 0.51151 0.28698 0.51143 0.28600 0.50739 0.22094 0.51125 0.28411 0.51153 0.28760 0.51185 0.27335 0.51204 0.27513 0.51146 0.26589 0.51143 0.28600 0.51151 0.28697 0.50734 0.22034 0.50738 0.22089 0.51125 0.28413 0.51153 0.28761 0.51146 0.26589 0.51204 0.27513 0.51184 0.27333 0.51486 0.22395 0.51486 0.22394 0.51471 0.21420 0.51471 0.21413 0.51551 0.25307 0.51551 0.25307 0.51541 0.25105 0.51541 0.25105 0.51530 0.25046 0.51530 0.25046 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 57 58 O C C C C C 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 H H -0.243816 0.129529 0.129548 0.364143 0.364241 -0.156447 -0.603810 -0.603812 0.345007 -0.725619 -0.726655 -0.753673 -0.725590 -0.726716 -0.753679 0.121205 0.252590 0.252660 -0.391866 -0.391843 -0.399260 -0.399293 -0.229608 -0.229638 -0.235169 -0.235226 -0.242740 -0.242730 0.293738 0.293683 0.272358 0.201509 0.202568 0.271662 0.204643 0.200864 0.214804 0.212836 0.222651 0.202573 0.201522 0.272326 0.271728 0.204624 0.200852 0.222645 0.212825 0.214826 0.261190 0.261202 0.271092 0.271154 0.231423 0.231425 0.233537 0.233535 0.234237 0.234238 0.00000 -2.40182285e+00 -2.28175782e-03 1.05901765e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.1048 -0.0058 0.0027 6.1048 -172.6661 -152.6859 -165.0917 -0.0224 0.0122 -6.6638 -9.1849 10.7953 -1.6104 -0.0224 0.0122 -6.6638 -211.8605 -0.1083 -0.0829 -61.0532 -0.0259 0.0036 -27.7651 0.0006 0.0185 13.7272 -9040.7643 -6061.1862 -1074.1069 -2.0791 1.3505 -0.3845 113.6885 1.5033 218.7891 -2192.8677 -1706.6006 -1165.4375 100.9560 0.4809 -0.5387 0 -1120.5554351 3.819E-9 6.325E-6 -6.8287275,8.026053,-1.1973255,-0.0166482,0.009075,-4.9543871 C01 [X(C27H30O1)] -2.4018228 -0.0022818 0.001059 @ -0.000000120 -0.000013579 -0.000004152 0.000003711 -0.000002301 0.000006247 0.000008386 0.000004424 -0.000002326 0.000008168 -0.000005648 0.000015412 0.000001115 0.000006416 0.000009459 0.000003298 -0.000004068 -0.000029573 -0.000005427 0.000004754 -0.000015790 -0.000025661 -0.000007415 -0.000008642 -0.000008700 0.000011227 0.000017844 0.000003386 0.000000872 0.000001020 -0.000004035 0.000012248 -0.000001842 -0.000006555 -0.000002020 -0.000005684 -0.000002656 -0.000004155 -0.000002353 0.000005760 -0.000002301 0.000016474 -0.000009383 -0.000001277 -0.000004352 0.000005203 -0.000016292 0.000000490 -0.000004492 0.000014329 -0.000002860 0.000009294 0.000006536 -0.000009394 0.000015190 -0.000008032 0.000000467 -0.000003241 0.000005040 0.000005707 0.000008588 -0.000014072 0.000015829 -0.000009451 -0.000008839 0.000001639 0.000001209 0.000008404 -0.000008829 0.000001485 -0.000002077 0.000008203 -0.000003477 -0.000002780 0.000001298 0.000003480 0.000006686 -0.000002876 -0.000002302 -0.000005067 0.000005893 -0.000002412 0.000002315 -0.000008744 0.000005032 0.000007235 -0.000001747 -0.000006276 0.000003931 -0.000008833 -0.000002001 -0.000003349 0.000000805 -0.000001804 -0.000000842 -0.000001426 0.000001182 0.000001394 -0.000001496 0.000004226 0.000004229 -0.000000631 0.000001893 0.000001956 0.000001678 0.000003094 0.000001864 -0.000001228 0.000001261 -0.000005268 -0.000000610 -0.000002458 0.000001161 -0.000002433 0.000000061 0.000000792 -0.000001300 0.000001761 -0.000000139 0.000000971 -0.000001518 -0.000002493 0.000001738 0.000001933 0.000001609 -0.000001399 -0.000000905 0.000005655 0.000001434 0.000001489 -0.000000957 -0.000001706 -0.000000254 0.000000419 0.000003332 0.000000856 -0.000002622 0.000003596 0.000000518 0.000000502 0.000002041 -0.000002586 -0.000001478 0.000000354 -0.000000322 -0.000003383 -0.000001533 -0.000000160 0.000001913 0.000001896 0.000007005 -0.000001142 0.000004998 -0.000006263 0.000003300 0.000002278 0.000000862 -0.000000650 0.000001027 0.000001627 0.000000407 -0.000002095 0.000000011 0.000002554 0.000003266 -0.000000800 -0.000000879 -0.000002323 0.000001357 0.000001108 0.000001914 0.000000821 -0.000000150 -0.000001134 340.28829999999977 AuxInfo=1/0/N:10,11,12,13,14,15,27,28,23,25,24,26,19,21,20,22,7,8,17,18,9,4,5,16,6,2,3,1/E:(1,2,3,4,5,6)(7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)(22,23)(26,27)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,28.1/rA:58O1CCC3C3C3C3C3C3CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1s4s5;s4;s5;s7s8;s2;s2;s2;s3;s3;s3;s9;s16;s16;s17;s18;s17;s18;s19;s20;s21;s22;s23s25;s24s26;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000255807 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C27H30O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 340.28829999999977 0 1 AuxInfo=1/0/N:10,11,12,13,14,15,27,28,23,25,24,26,19,21,20,22,7,8,17,18,9,4,5,16,6,2,3,1/E:(1,2,3,4,5,6)(7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)(22,23)(26,27)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,28.1/rA:58O1CCC3C3C3C3C3C3CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1s4s5;s4;s5;s7s8;s2;s2;s2;s3;s3;s3;s9;s16;s16;s17;s18;s17;s18;s19;s20;s21;s22;s23s25;s24s26;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5101.inp" -scrdir="/scratch/" chk=000255807-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 000255807 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 16 12 12 12 12 12 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 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000231 0.000063 0.037581 0.011808 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.260304e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2537.2434342247 340 792 340 100 100 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 58 58 58 1.00e+00 60 F C27H30O 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 0 0 340.28829999999977 AuxInfo=1/0/N:10,11,12,13,14,15,27,28,23,25,24,26,19,21,20,22,7,8,17,18,9,4,5,16,6,2,3,1/E:(1,2,3,4,5,6)(7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)(22,23)(26,27)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,28.1/rA:58O1CCC3C3C3C3C3C3CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1s4s5;s4;s5;s7s8;s2;s2;s2;s3;s3;s3;s9;s16;s16;s17;s18;s17;s18;s19;s20;s21;s22;s23s25;s24s26;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2040357 0.1438979 0.0932733 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= 26106 NPrTT= 132006 LenC2= 22323 LenP2D= 67724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 2.54D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 331 331 332 332 332 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1120.00515126724 -1120.09580912220 -0.090657854961 -1119.54626316336 0.549545958841 -1120.26493542823 -0.718672264872 -1120.29626742335 -0.031331995122 -1120.45738092768 -0.161113504324 -1120.55041733671 -0.093036409037 -1120.55314455099 -0.002727214277 -1120.55525166189 -0.002107110904 -1120.55538971040 -0.000138048511 -1120.55540876964 -0.000019059239 -1120.55523115307 0.000177616578 -1120.55525214057 -0.000020987507 -1120.55518469280 0.000067447770 -1120.55525496802 -0.000070275213 -1120.55526034747 -0.000005379458 -1120.55526036072 -0.000000013250 -1120.55526036244 -0.000000001719 -1120.55526036289 -0.000000000452 -1120.55526036291 -0.000000000017 -1120.55526036297 -0.000000000056 -1120.55526036 21 1.114499964765e+03 -7.676456274382e+03 2.904157615029e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 370114 IEndB= 370114 NGot= 402653184 MDV= 402415651 LenX= 402415651 LenY= 402299610 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= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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= 402652260 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= 730000000 NMat= 177 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= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 2.40D-14 1.00D-09 XBig12= 3.60D+03 5.62D+01. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.40D-14 1.00D-09 XBig12= 1.81D+03 7.54D+00. 174 vectors produced by pass 2 Test12= 2.40D-14 1.00D-09 XBig12= 4.71D+00 1.53D-01. 174 vectors produced by pass 3 Test12= 2.40D-14 1.00D-09 XBig12= 2.13D-03 3.00D-03. 99 vectors produced by pass 4 Test12= 2.40D-14 1.00D-09 XBig12= 3.45D-07 5.15D-05. 10 vectors produced by pass 5 Test12= 2.40D-14 1.00D-09 XBig12= 5.09D-11 7.37D-07. 1 vectors produced by pass 6 Test12= 2.40D-14 1.00D-09 XBig12= 8.95D-15 6.14D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 806 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 346.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 482.669 -0.009 353.207 0.005 -23.343 203.068 1342.975 -0.046 600.331 0.091 -72.252 380.182 (Enter /mnt/data/applications/G09/g09/l716.exe) PT18169.900S 2018-02-13T04:30:37.000+01:00 -18.72524 -9.96332 -9.94157 -9.93341 -9.93340 -9.92705 -9.92283 -9.92283 -9.92096 -9.92095 -9.92090 -9.92090 -9.92063 -9.92063 -9.92055 -9.92054 -9.90956 -9.90955 -9.90831 -9.90830 -9.90448 -9.90447 -9.87461 -9.87460 -9.86292 -9.86291 -9.86227 -9.86225 -0.91550 -0.80829 -0.78819 -0.77574 -0.74047 -0.73989 -0.71126 -0.69244 -0.69032 -0.68617 -0.66077 -0.65960 -0.60883 -0.60549 -0.59846 -0.59643 -0.59598 -0.56719 -0.56094 -0.55289 -0.54416 -0.53691 -0.51898 -0.49073 -0.48159 -0.45906 -0.45626 -0.43868 -0.43552 -0.41999 -0.41613 -0.41166 -0.40337 -0.39968 -0.39534 -0.38794 -0.38658 -0.38215 -0.37740 -0.37642 -0.37438 -0.36770 -0.35704 -0.35555 -0.34215 -0.33970 -0.33006 -0.32767 -0.32607 -0.32371 -0.32206 -0.31986 -0.31575 -0.31272 -0.31156 -0.30697 -0.30624 -0.30102 -0.28871 -0.28257 -0.27776 -0.27613 -0.27344 -0.26840 -0.26635 -0.25488 -0.24637 -0.24134 -0.23816 -0.22042 -0.18859 -0.17599 -0.12121 -0.05968 -0.05854 -0.04675 -0.04174 -0.02435 0.00977 0.07685 0.08065 0.08184 0.08593 0.09097 0.09931 0.10801 0.10878 0.11572 0.11902 0.12415 0.12488 0.12870 0.13040 0.13116 0.13464 0.13848 0.13907 0.14205 0.14372 0.14501 0.15099 0.15453 0.15630 0.16489 0.16871 0.17081 0.17311 0.17501 0.17780 0.18510 0.18624 0.18741 0.19848 0.19954 0.20100 0.20464 0.20514 0.21270 0.21477 0.21527 0.22254 0.22498 0.22842 0.23081 0.23157 0.24466 0.24551 0.25171 0.25401 0.25495 0.25796 0.26069 0.26466 0.27653 0.28093 0.28372 0.29180 0.29586 0.30067 0.30347 0.30785 0.30860 0.30958 0.31100 0.31183 0.31694 0.32137 0.32206 0.34059 0.34308 0.34314 0.34491 0.34953 0.35079 0.35618 0.35859 0.36078 0.36263 0.37128 0.37349 0.37645 0.37751 0.38348 0.38770 0.39139 0.39399 0.40136 0.40166 0.40230 0.40485 0.40504 0.40986 0.41443 0.42051 0.42263 0.43070 0.43388 0.43413 0.44944 0.45388 0.45592 0.45810 0.46611 0.47616 0.47814 0.49186 0.50267 0.50770 0.51096 0.52154 0.52979 0.54270 0.54995 0.55924 0.56564 0.56903 0.57201 0.58362 0.58572 0.59509 0.59586 0.60740 0.61349 0.62223 0.63394 0.63550 0.63746 0.64029 0.65133 0.65465 0.65857 0.66822 0.66906 0.67808 0.69399 0.70418 0.70818 0.72253 0.73625 0.81265 0.81785 0.84062 0.85065 0.85990 0.87234 0.87954 0.89811 0.90656 0.91268 0.91582 0.91932 0.94119 0.95102 0.97132 0.97412 0.98134 0.98189 0.98983 0.99047 1.00304 1.02710 1.04367 1.04826 1.06004 1.07341 1.07475 1.09636 1.09856 1.10180 1.10560 1.11943 1.12030 1.13754 1.15601 1.15799 1.16221 1.16453 1.17253 1.17467 1.17830 1.18828 1.20016 1.20689 1.21706 1.22825 1.23326 1.23785 1.25280 1.27794 1.28468 1.28999 1.29473 1.30471 1.30713 1.31536 1.36406 1.37315 1.39431 1.40933 1.49589 1.49965 1.53770 1.56050 1.77192 22.29127 22.40525 22.43784 22.52987 22.53999 22.54773 22.57911 22.58733 22.59924 22.61547 22.64385 22.65021 22.65268 22.65698 22.65957 22.66016 22.66110 22.67433 22.67647 22.69573 22.72188 22.73245 22.76248 22.76340 22.78840 22.79980 22.83369 41.61123 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 57 58 O C C C C C 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 H H -0.243796 0.129406 0.129434 0.364474 0.364558 -0.156979 -0.603782 -0.603787 0.345243 -0.725622 -0.726638 -0.753683 -0.725592 -0.726699 -0.753697 0.120808 0.252782 0.252847 -0.391937 -0.391917 -0.399166 -0.399196 -0.229598 -0.229627 -0.235161 -0.235216 -0.242751 -0.242742 0.293729 0.293672 0.272336 0.201511 0.202571 0.271676 0.204643 0.200868 0.214816 0.212822 0.222643 0.202575 0.201522 0.272303 0.271742 0.204624 0.200855 0.222640 0.212813 0.214840 0.261179 0.261191 0.271059 0.271124 0.231395 0.231395 0.233525 0.233523 0.234222 0.234223 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 C C C C C C C C C C C C C C C C C C C C C C C C C C C -0.243796 0.129406 0.129434 0.364474 0.364558 -0.156979 -0.310053 -0.310115 0.345243 -0.049204 -0.049451 -0.103403 -0.049193 -0.049479 -0.103404 0.120808 0.252782 0.252847 -0.130758 -0.130726 -0.128106 -0.128072 0.001797 0.001768 -0.001636 -0.001693 -0.008529 -0.008519 0.00000 -2.40141283e+00 9.74603801e-05 -4.69376961e-05 4.82669036e+02 -9.28682204e-03 3.53207267e+02 5.11066252e-03 -2.33433668e+01 2.03067795e+02 -9.5302 -8.3804 -6.3862 -0.0009 -0.0004 -0.0003 22.6988 30.6741 40.6064 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.6100 30.5532 40.6042 49.9422 64.0987 64.7248 67.3846 79.1214 96.6088 142.4967 147.7798 162.1617 176.1700 201.1640 204.5762 227.6668 236.0719 242.0357 242.7888 253.3112 260.3953 281.8900 286.8709 297.8080 309.1025 311.5975 316.8852 329.5321 348.7909 360.4167 383.0005 390.0244 404.2203 405.8525 411.4816 429.8756 446.6387 447.6782 479.6659 507.7465 518.5472 574.9907 592.0565 601.4081 614.0652 614.9801 624.9475 658.1072 691.9712 704.8741 709.5652 713.0102 738.6171 770.7400 790.2720 795.0641 830.0598 839.8619 855.8625 860.1194 876.1372 912.8704 913.1716 918.3985 925.9686 929.0908 930.5510 935.6465 937.1163 944.3157 944.5913 949.2951 969.6792 984.1198 986.2305 988.1747 988.5386 1000.3247 1000.8727 1018.8060 1021.3515 1026.3125 1027.4562 1028.3550 1030.3368 1083.7135 1085.8566 1087.9983 1174.0401 1174.3826 1176.0128 1180.0759 1193.9336 1195.6579 1198.4154 1199.1932 1215.8741 1218.5402 1259.4820 1269.0486 1291.0583 1313.6375 1319.2452 1338.3847 1354.2390 1361.8484 1362.4996 1366.7136 1367.2684 1372.4614 1375.5737 1392.2517 1392.3240 1394.9935 1430.0440 1433.9997 1451.3644 1451.7612 1452.1274 1467.7716 1468.3059 1474.0399 1474.5722 1475.7304 1477.1892 1479.9859 1485.3416 1487.1674 1488.1946 1503.5102 1504.0310 1521.7764 1558.6989 1573.1997 1576.1689 1600.8917 1601.2308 1622.4372 2966.0093 2966.0832 2972.2152 2972.4367 2975.9711 2976.4941 3057.4174 3057.6354 3061.0576 3061.2346 3062.6046 3062.8947 3070.9928 3071.4110 3109.1397 3109.2504 3113.5291 3113.6906 3127.1672 3127.3013 3133.7911 3134.0657 3145.7787 3146.1801 3153.8070 3154.0419 3166.0359 3167.2176 3167.6561 3169.5522 4.4648 3.4146 4.2122 3.9644 4.1211 3.3733 3.7399 3.5795 4.4131 3.7132 4.5163 2.1003 2.0062 1.4280 1.6347 3.4863 2.9787 1.1678 1.1364 2.8714 3.2320 3.5262 3.3649 2.8307 1.2636 1.0605 3.5766 2.1724 5.3015 2.3722 2.3551 2.7621 3.6046 2.8882 2.8979 2.8620 3.9234 3.8601 3.8438 3.0986 2.6783 4.7280 4.2776 5.7585 6.1701 6.2910 5.5050 5.2797 4.5455 1.7652 1.5144 5.9061 4.9554 1.9338 2.4307 3.8958 6.9516 3.8331 1.2511 1.2454 2.6771 1.6518 3.2791 1.8453 1.4615 1.6756 1.6333 1.5327 1.3778 1.2312 1.2360 1.5045 3.3243 1.5291 1.3940 5.4683 4.2301 1.3188 1.3184 1.7353 1.4013 1.3708 1.3824 2.0521 2.0296 2.2941 1.6316 1.7269 1.1584 1.0702 2.1135 3.0110 1.1196 1.1242 2.9252 2.9450 2.7081 3.1501 2.5063 3.0405 3.4824 1.5937 1.4532 1.5947 1.8110 1.1866 1.2035 1.6618 1.2478 2.2779 6.1906 2.0567 1.2987 1.9200 2.4795 2.3827 2.3404 1.0811 1.0487 1.1998 1.0568 1.5974 1.0524 1.0502 1.0478 2.3226 1.6232 1.0514 1.0515 1.2092 1.0613 3.5613 7.1588 5.5306 5.7765 5.8612 5.9174 6.2516 1.0355 1.0355 1.0364 1.0365 1.0372 1.0372 1.1002 1.1002 1.0994 1.0994 1.0996 1.0996 1.0983 1.0981 1.0982 1.0981 1.0975 1.0975 1.0849 1.0848 1.0878 1.0877 1.0924 1.0923 1.0965 1.0964 1.0910 1.0995 1.0993 1.0917 0.0013 0.0019 0.0041 0.0058 0.0100 0.0083 0.0100 0.0132 0.0243 0.0444 0.0581 0.0325 0.0367 0.0340 0.0403 0.1065 0.0978 0.0403 0.0395 0.1086 0.1291 0.1651 0.1632 0.1479 0.0711 0.0607 0.2116 0.1390 0.3800 0.1816 0.2035 0.2476 0.3470 0.2803 0.2891 0.3116 0.4611 0.4558 0.5211 0.4707 0.4243 0.9210 0.8834 1.2271 1.3708 1.4018 1.2668 1.3473 1.2824 0.5167 0.4492 1.7690 1.5928 0.6768 0.8944 1.4509 2.8220 1.5930 0.5399 0.5428 1.2108 0.8110 1.6110 0.9170 0.7383 0.8522 0.8333 0.7906 0.7129 0.6468 0.6498 0.7988 1.8417 0.8725 0.7988 3.1461 2.4355 0.7775 0.7781 1.0612 0.8612 0.8507 0.8599 1.2786 1.2695 1.5874 1.1335 1.2044 0.9408 0.8696 1.7222 2.4705 0.9403 0.9469 2.4752 2.4952 2.3588 2.7559 2.3424 2.8851 3.4199 1.6204 1.4902 1.6830 1.9569 1.2966 1.3164 1.8289 1.3743 2.5280 6.9016 2.3488 1.4833 2.2013 2.9876 2.8868 2.9046 1.3425 1.3029 1.5229 1.3423 2.0449 1.3482 1.3475 1.3472 2.9974 2.1100 1.3701 1.3721 1.6106 1.4145 4.8591 10.2474 8.0648 8.4552 8.8503 8.9390 9.6957 5.3670 5.3673 5.3945 5.3955 5.4122 5.4140 6.0596 6.0603 6.0694 6.0700 6.0768 6.0776 6.1029 6.1036 6.2545 6.2549 6.2686 6.2689 6.2506 6.2509 6.2941 6.2944 6.3695 6.3700 6.4259 6.4262 6.4431 6.4984 6.4988 6.4616 0.0241 0.3934 0.0303 1.2955 0.1404 0.0107 0.2053 0.1486 1.0084 0.1317 0.4123 0.2218 1.0644 0.0633 0.8237 0.3495 0.3150 0.2628 0.1926 0.2348 1.5686 1.3921 0.5687 3.1219 0.1874 0.0302 2.0865 0.6900 13.8613 1.1235 0.4335 0.1216 1.0616 0.0621 1.6859 2.1179 1.4095 3.4193 6.9119 0.0338 4.4108 2.2945 0.0528 3.2334 1.4734 0.0826 26.6992 9.8382 3.5703 25.0633 91.7770 2.1733 1.4227 30.9765 37.2144 0.6697 6.0191 7.0438 3.7971 3.3779 39.2515 0.1216 1.1183 0.5158 0.0088 0.4775 16.1207 17.0945 0.5105 0.0126 1.5872 4.2314 31.3195 1.0225 3.3963 0.7510 0.5554 0.0077 0.1809 23.2917 0.0370 0.0064 2.8633 28.8359 9.5048 28.0475 10.1495 34.5068 0.4863 0.5330 0.8786 16.7408 3.3127 3.6730 0.2378 10.5635 4.9933 2.3781 78.1320 16.4859 18.8116 2.0684 8.0911 47.1121 1.2788 18.4692 44.4036 6.7824 150.4688 0.3785 5.4151 39.0473 36.6744 2.8521 5.2820 15.0139 308.9646 17.0233 0.0998 0.9164 0.6282 2.1886 4.3527 0.3391 2.6078 7.8581 17.1282 0.4574 21.3672 34.5095 29.0773 14.4905 22.9614 1.6083 0.0035 2.6582 2.8391 14.1706 8.9648 24.7284 0.1940 91.6049 86.4612 49.7787 0.0889 1.3249 13.4732 21.5367 2.6753 104.1030 100.7051 126.2452 1.4782 2.2356 13.2099 10.2211 2.1693 2.0225 1.4282 0.8872 26.3911 4.1205 27.2189 21.9937 0.7012 25.8745 37.7070 2.2497 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.00 0.00 -0.01 -0.02 0.10 -0.01 0.02 -0.10 -0.01 -0.01 0.04 -0.01 0.01 -0.04 -0.01 0.00 0.00 -0.01 0.00 0.02 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.03 0.13 -0.03 -0.08 0.11 -0.01 -0.03 0.14 0.01 -0.03 -0.13 -0.03 0.08 -0.11 -0.01 0.03 -0.14 0.00 0.00 0.00 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