Gaussian 09 GINC-KIMIK2063 CBGUSER 000209510 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 246.19869999999986 0 1 AuxInfo=1/0/N:20,11,18,19,9,10,15,16,17,6,7,12,14,13,3,8,4,5,2,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,3.3,4.3,8.3,9.3,14.3/rA:47ONCCCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;s1s5;s6;s7;s9s10;s8;s4;s2;s12s14;s13;s13;s16;s17;s18s19;s3;s4;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s2;s12;s12;s14;s14;s15;s15;s16;s17;s1;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23389.inp" -scrdir="/scratch/" chk=000209510.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 000209510 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 16 14 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 15.9949146 14.0030740 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 8 44 5 14 35 4 6 7 21 5 13 22 8 23 9 24 25 10 26 27 12 28 11 29 30 11 31 32 33 34 15 36 37 16 17 15 38 39 40 41 18 42 19 43 20 45 20 46 47 1.4468 0.9732 1.4942 1.4916 1.0313 1.5562 1.5433 1.5398 1.1226 1.5544 1.514 1.1239 1.5587 1.1224 1.5353 1.1071 1.1044 1.536 1.1051 1.1064 1.5335 1.1123 1.5354 1.1055 1.107 1.5353 1.1071 1.1053 1.1052 1.1069 1.5325 1.1066 1.1094 1.4041 1.4055 1.5375 1.1109 1.1114 1.1095 1.1042 1.3973 1.0883 1.3969 1.0884 1.3979 1.0888 1.3983 1.0889 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 14 4 4 4 6 6 7 3 3 3 5 5 13 2 2 2 4 4 8 3 3 3 9 9 24 3 3 3 10 10 26 1 1 1 5 5 12 6 6 6 11 11 29 7 7 7 11 11 31 9 9 9 10 10 33 8 8 8 15 15 36 4 4 16 2 2 2 15 15 38 12 12 12 14 14 40 13 13 18 13 13 19 16 16 20 17 17 20 18 18 19 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 44 14 35 35 6 7 21 7 21 21 5 13 22 13 22 22 4 8 23 8 23 23 9 24 25 24 25 25 10 26 27 26 27 27 5 12 28 12 28 28 11 29 30 29 30 30 11 31 32 31 32 32 10 33 34 33 34 34 15 36 37 36 37 37 16 17 17 15 38 39 38 39 39 14 40 41 40 41 41 18 42 42 19 43 43 20 45 45 20 46 46 19 47 47 110.5427 112.7285 107.6619 108.5635 110.4485 113.7842 106.7027 109.8634 108.16 107.6513 111.5279 112.1891 106.0947 111.8007 106.6288 108.2177 110.7409 111.7554 106.2086 111.1063 108.5177 108.3089 110.7528 109.8947 110.3299 109.7156 109.763 106.2854 110.5694 109.9455 110.2552 109.7609 109.3966 106.8386 107.8787 104.8686 107.996 113.7284 111.3463 110.6257 111.3404 109.8284 109.7664 109.9208 109.6958 106.1555 111.1787 109.7616 109.857 109.8116 109.9733 106.133 111.1462 109.9961 109.6688 110.0211 109.6733 106.2136 112.4382 109.0734 108.6362 110.4966 109.389 106.6221 122.1691 118.9283 118.9027 112.8105 107.6805 108.5734 110.608 110.507 106.4112 110.9362 108.9498 110.2943 109.8007 110.4917 106.2469 120.463 120.0675 119.4674 120.5017 119.9778 119.5196 120.3078 119.7911 119.901 120.2492 119.8226 119.9282 119.5755 120.218 120.2064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 44 44 44 14 14 14 35 35 35 5 5 5 35 35 35 6 6 6 7 7 7 21 21 21 4 4 4 7 7 7 21 21 21 4 4 4 6 6 6 21 21 21 3 3 3 13 13 13 22 22 22 3 3 5 5 22 22 2 2 2 4 4 4 23 23 23 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 1 1 1 5 5 5 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 36 36 36 37 37 37 4 4 17 17 4 4 16 16 2 2 2 38 38 38 39 39 39 13 13 42 42 13 13 43 43 16 16 45 45 17 17 46 46 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 5 5 5 5 5 5 14 14 14 14 14 14 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 5 12 28 4 8 23 4 8 23 15 38 39 15 38 39 5 13 22 5 13 22 5 13 22 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 2 8 23 2 8 23 2 8 23 16 17 16 17 16 17 1 12 28 1 12 28 1 12 28 11 29 30 11 29 30 11 29 30 11 31 32 11 31 32 11 31 32 15 36 37 15 36 37 15 36 37 10 33 34 10 33 34 10 33 34 9 33 34 9 33 34 9 33 34 14 40 41 14 40 41 14 40 41 18 42 18 42 19 43 19 43 12 40 41 12 40 41 12 40 41 20 45 20 45 20 46 20 46 19 47 19 47 18 47 18 47 73.9918 -164.4671 -46.4681 -71.8976 52.5536 170.4735 168.3924 -67.1564 50.7634 -56.8916 -179.224 65.9452 62.2961 -60.0363 -174.8671 168.389 -65.308 52.6674 -67.5127 58.7903 176.7656 51.0556 177.3587 -64.666 -175.9627 62.6525 -54.2268 57.7136 -63.6712 179.4495 -59.532 179.0832 62.2039 177.5064 56.1511 -61.3902 -58.08 -179.4353 63.0234 59.4826 -61.8726 -179.414 -55.1995 179.9804 61.0073 178.2847 53.4647 -65.5085 60.1942 -64.6259 176.401 -81.48 98.5383 44.6751 -135.3066 161.8124 -18.1693 67.2738 -48.5952 -174.3924 -168.4794 75.6516 -50.1456 -49.3811 -165.2501 68.9527 -56.3076 -178.2951 65.3533 65.1827 -56.8048 -173.1564 -178.3758 59.6367 -56.7149 57.118 -64.5785 179.0833 178.5824 56.8859 -59.4523 -64.4934 173.8101 57.4719 -69.6208 167.4488 51.5981 48.0033 -74.927 169.2223 174.1812 51.2508 -64.5998 54.8134 176.9125 -66.6251 176.7474 -61.1536 55.3089 -66.8885 55.2105 171.673 -55.1914 -177.2759 66.2445 66.476 -55.6085 -172.0881 -177.0891 60.8264 -55.6532 -50.2089 70.7778 -172.9678 71.9187 -167.0945 -50.8402 -170.9962 -50.0095 66.2449 179.8985 0.4285 -0.1198 -179.5898 -179.8659 -0.2189 0.1518 179.7989 54.9145 -65.569 177.5591 175.5884 55.1049 -61.767 -66.8365 172.68 55.8081 0.0913 -179.7806 179.5645 -0.3075 -0.1554 179.8284 -179.804 0.1798 -0.092 -179.9856 179.7798 -0.1138 0.1239 -179.9825 -179.8599 0.0337 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 282 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 47 47 47 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= 15225 NPrTT= 75967 LenC2= 14016 LenP2D= 44988. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 8.38D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00397 0.00428 0.00475 0.00498 0.00557 0.00620 0.00660 0.00742 0.00830 0.01633 0.01815 0.01841 0.01872 0.02045 0.02077 0.02102 0.02114 0.02118 0.02120 0.02123 0.02179 0.02363 0.03040 0.03364 0.03680 0.03893 0.04098 0.04155 0.04398 0.04453 0.04553 0.04675 0.04704 0.04789 0.04835 0.04846 0.04957 0.05220 0.05339 0.05454 0.05525 0.05672 0.05850 0.05916 0.06067 0.06443 0.06585 0.06833 0.07478 0.07922 0.08010 0.08026 0.08081 0.08083 0.08108 0.08164 0.08313 0.08486 0.08672 0.09334 0.09682 0.12015 0.12060 0.12277 0.12908 0.14438 0.14870 0.15527 0.15978 0.15995 0.16000 0.16002 0.16007 0.16125 0.17010 0.17974 0.18601 0.19608 0.20733 0.21139 0.21656 0.21993 0.22015 0.23649 0.25470 0.26269 0.26659 0.27251 0.27634 0.27708 0.28000 0.28404 0.28552 0.28736 0.28834 0.29026 0.29278 0.30650 0.31338 0.31355 0.31671 0.32339 0.32407 0.32509 0.32538 0.32666 0.32697 0.32784 0.32912 0.32923 0.32940 0.32990 0.33082 0.33089 0.33109 0.33181 0.33213 0.33228 0.33254 0.33740 0.34919 0.34943 0.35023 0.35130 0.35244 0.36872 0.41541 0.41791 0.42394 0.45056 0.45658 0.46013 0.47744 0.52514 RFO step: Lambda=-4.05827466D-08. 1 2 0.00072386 0.00000039 0.00000031 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 D1 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0.00003 0.00004 -0.00003 -0.00004 -0.00001 -0.00002 2.81038 1.87255 2.81360 2.81380 1.94795 2.96613 2.92959 2.92785 2.09750 2.96240 2.89574 2.09900 2.95152 2.09696 2.92490 2.09627 2.09765 2.92559 2.09238 2.09555 2.90968 2.09538 2.92459 2.09376 2.09772 2.92398 2.09712 2.09374 2.09331 2.09774 2.92323 2.09456 2.08820 2.68787 2.68348 2.92937 2.08950 2.09429 2.09082 2.09342 2.66927 2.07108 2.67015 2.07377 2.67228 2.07168 2.67127 2.07135 2.07069 1.89063 1.98884 1.90248 1.91368 1.94911 2.00885 1.83255 1.91999 1.89055 1.85482 1.95399 1.98228 1.83115 1.95031 1.87790 1.85836 1.95436 1.94685 1.84881 1.95634 1.88069 1.87017 1.94768 1.91321 1.91733 1.90668 1.91601 1.86087 1.93772 1.92055 1.91700 1.90951 1.89881 1.87916 1.90591 1.84473 1.90946 1.96290 1.91837 1.92066 1.94272 1.92078 1.90697 1.92361 1.90343 1.86453 1.94355 1.90419 1.92054 1.90603 1.92280 1.86491 1.93676 1.92463 1.90475 1.92622 1.90424 1.86564 1.94998 1.89654 1.89191 1.92106 1.93270 1.86939 2.13726 2.09281 2.05306 1.97561 1.88311 1.89074 1.93264 1.91519 1.86257 1.92485 1.90265 1.92381 1.90773 1.92549 1.87852 2.11502 2.09282 2.07534 2.12041 2.07711 2.08566 2.10081 2.08911 2.09327 2.09626 2.09169 2.09522 2.08080 2.10121 2.10117 1.22340 -2.94427 -0.87685 -1.29539 0.91310 2.94220 2.84408 -1.23061 0.79849 -0.95105 -3.09591 1.17706 1.18652 -0.95833 -2.96855 2.97580 -1.07833 0.94417 -1.10214 1.12691 -3.13378 0.93077 -3.12337 -1.10087 -3.04550 1.12305 -0.91626 0.98470 -1.12993 3.11395 -1.03581 3.13275 1.09344 3.07225 0.95567 -1.11012 -0.99085 -3.10744 1.10996 1.05206 -1.06453 -3.13031 -0.80650 -3.00983 1.21986 -3.05251 1.02734 -1.02615 1.19666 -1.00667 -3.06016 -1.36130 1.76802 0.86965 -2.28421 2.91547 -0.23839 1.14756 -0.89447 -3.04085 -2.92822 1.31293 -0.83345 -0.86847 -2.91050 1.22630 -0.97195 -3.10987 1.13123 1.14648 -0.99145 -3.03353 -3.10195 1.04331 -0.99877 0.99098 -1.11414 3.12828 3.11404 1.00892 -1.03185 -1.12059 3.05748 1.01671 -1.16848 2.99181 0.96587 0.90967 -1.21323 3.04402 3.05476 0.93186 -1.09407 0.95245 3.09231 -1.14653 3.08874 -1.05459 0.98976 -1.15281 0.98704 3.03139 -0.96474 -3.10367 1.13455 1.13930 -0.99963 -3.04460 -3.10073 1.04352 -1.00145 -0.91172 1.18287 -3.04205 1.19696 -2.99163 -0.93337 -3.02252 -0.92793 1.13033 3.12957 -0.01377 -0.00002 3.13982 -3.12848 0.01526 0.00143 -3.13801 0.93043 -1.16110 3.05977 3.04761 0.95609 -1.10623 -1.18394 3.00772 0.94540 -0.00073 3.14157 -3.14059 0.00172 -0.00210 -3.14004 3.13733 -0.00060 0.00009 3.13923 3.14096 -0.00308 0.00130 -3.13784 3.13923 0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000008 0.002876 0.000724 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.325415e-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 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 8 44 5 14 35 4 6 7 21 5 13 22 8 23 9 24 25 10 26 27 12 28 11 29 30 11 31 32 33 34 15 36 37 16 17 15 38 39 40 41 18 42 19 43 20 45 20 46 47 1.4873 0.9909 1.4888 1.4889 1.0308 1.5697 1.5503 1.5494 1.1099 1.5676 1.5324 1.1107 1.5619 1.1096 1.5478 1.1093 1.11 1.5481 1.1073 1.1089 1.5397 1.1088 1.5476 1.108 1.1101 1.5473 1.1097 1.108 1.1077 1.1101 1.5469 1.1084 1.105 1.4224 1.42 1.5502 1.1057 1.1083 1.1064 1.1078 1.4125 1.096 1.413 1.0974 1.4141 1.0963 1.4136 1.0961 1.0958 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 5 5 14 4 4 4 6 6 7 3 3 3 5 5 13 2 2 2 4 4 8 3 3 3 9 9 24 3 3 3 10 10 26 1 1 1 5 5 12 6 6 6 11 11 29 7 7 7 11 11 31 9 9 9 10 10 33 8 8 8 15 15 36 4 4 16 2 2 2 15 15 38 12 12 12 14 14 40 13 13 18 13 13 19 16 16 20 17 17 20 18 18 19 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 44 14 35 35 6 7 21 7 21 21 5 13 22 13 22 22 4 8 23 8 23 23 9 24 25 24 25 25 10 26 27 26 27 27 5 12 28 12 28 28 11 29 30 29 30 30 11 31 32 31 32 32 10 33 34 33 34 34 15 36 37 36 37 37 16 17 17 15 38 39 38 39 39 14 40 41 40 41 41 18 42 42 19 43 43 20 45 45 20 46 46 19 47 47 108.3291 113.9558 109.0094 109.6543 111.6773 115.0933 104.9951 110.0102 108.3203 106.2771 111.9512 113.574 104.9188 111.7487 107.5909 106.4821 111.9735 111.5397 105.9345 112.0859 107.7656 107.1528 111.5973 109.6215 109.8552 109.2419 109.7776 106.6183 111.0278 110.0389 109.8348 109.409 108.7944 107.6626 109.1905 105.6959 109.4043 112.4679 109.9167 110.0503 111.3101 110.0514 109.2643 110.2153 109.0582 106.8268 111.357 109.1077 110.0369 109.2072 110.1687 106.8474 110.9682 110.2725 109.1364 110.3647 109.1054 106.891 111.7241 108.6725 108.3974 110.0661 110.7353 107.1046 122.4547 119.9089 117.6329 113.1915 107.9002 108.336 110.7323 109.7266 106.7146 110.2818 109.0116 110.2313 109.3061 110.3238 107.6298 121.1819 119.9087 118.9094 121.4888 119.0127 119.4984 120.3677 119.6973 119.9349 120.1079 119.8438 120.048 119.2207 120.3891 120.39 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 44 44 44 14 14 14 35 35 35 5 5 5 35 35 35 6 6 6 7 7 7 21 21 21 4 4 4 7 7 7 21 21 21 4 4 4 6 6 6 21 21 21 3 3 3 13 13 13 22 22 22 3 3 5 5 22 22 2 2 2 4 4 4 23 23 23 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 1 1 1 5 5 5 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 36 36 36 37 37 37 4 4 17 17 4 4 16 16 2 2 2 38 38 38 39 39 39 13 13 42 42 13 13 43 43 16 16 45 45 17 17 46 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 8 5 5 5 5 5 5 14 14 14 14 14 14 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 5 12 28 4 8 23 4 8 23 15 38 39 15 38 39 5 13 22 5 13 22 5 13 22 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 2 8 23 2 8 23 2 8 23 16 17 16 17 16 17 1 12 28 1 12 28 1 12 28 11 29 30 11 29 30 11 29 30 11 31 32 11 31 32 11 31 32 15 36 37 15 36 37 15 36 37 10 33 34 10 33 34 10 33 34 9 33 34 9 33 34 9 33 34 14 40 41 14 40 41 14 40 41 18 42 18 42 19 43 19 43 12 40 41 12 40 41 12 40 41 20 45 20 45 20 46 20 46 19 47 19 47 18 47 18 70.2424 -168.5506 -50.09 -74.1972 52.3262 168.5851 162.9592 -70.5173 45.7416 -54.5006 -177.395 67.4261 67.99 -54.9044 -170.0833 170.464 -61.8206 54.0669 -63.1839 64.5315 -179.581 53.2932 -178.9914 -63.1039 -174.5098 64.3307 -52.5128 56.4074 -64.7521 178.4044 -59.3651 179.4754 62.6319 176.0388 54.762 -63.5907 -56.7599 -178.0367 63.6107 60.2938 -60.983 -179.3356 -46.2287 -172.4554 69.8846 -174.9126 58.8607 -58.7993 68.5409 -57.6858 -175.3458 -78.0362 101.2571 49.784 -130.9227 167.0007 -13.706 65.7396 -51.2556 -174.2428 -167.7984 75.2063 -47.7808 -49.7735 -166.7687 70.2442 -55.6844 -178.1789 64.8207 65.6956 -56.7988 -173.7993 -177.7261 59.7794 -57.221 56.7735 -63.8441 179.2306 178.4194 57.8018 -59.1235 -64.2118 175.1707 58.2454 -66.9345 171.4304 55.3531 52.1239 -69.5111 174.4116 175.0361 53.401 -62.6763 54.574 177.1783 -65.691 176.9739 -60.4218 56.7089 -66.0524 56.5519 173.6826 -55.277 -177.8278 65.0064 65.2821 -57.2688 -174.4346 -177.6582 59.791 -57.3748 -52.2359 67.773 -174.2973 68.5911 -171.4 -53.4703 -173.1733 -53.1644 64.7653 179.3084 -0.7866 -0.0002 179.9048 -179.2462 0.8762 0.0807 -179.7969 53.3093 -66.5218 175.3161 174.6212 54.7901 -63.372 -67.8357 172.3332 54.1711 -0.0411 179.9995 -179.947 0.0936 -0.1202 -179.9098 179.7568 -0.0327 0.0028 179.8622 179.9621 -0.1785 0.0764 -179.783 179.8654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.19869999999986 AuxInfo=1/0/N:20,11,18,19,9,10,15,16,17,6,7,12,14,13,3,8,4,5,2,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,3.3,4.3,8.3,9.3,14.3/rA:47ONCCCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;s1s5;s6;s7;s9s10;s8;s4;s2;s12s14;s13;s13;s16;s17;s18s19;s3;s4;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s2;s12;s12;s14;s14;s15;s15;s16;s17;s1;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.980304 0.000000 4.994083 2.964188 0.000000 3.805167 2.508756 1.556218 0.000000 2.430566 1.494167 2.571661 1.554435 0.000000 6.310565 4.303798 1.543280 2.545909 3.922334 0.000000 5.360859 3.701579 1.539840 2.593408 3.172893 2.523435 0.000000 1.446814 2.527584 3.954676 2.567284 1.558739 5.104833 4.586966 0.000000 7.519039 5.207267 2.533400 3.909759 5.089671 1.535331 2.958400 6.430823 0.000000 6.735199 4.713125 2.528305 3.939065 4.531368 2.957644 1.535985 6.023607 2.532939 0.000000 7.767167 5.646692 2.968618 4.435256 5.418275 2.535861 2.533876 6.842092 1.535444 1.535349 0.000000 2.362911 2.961485 4.637921 3.247755 2.589367 5.550037 5.620995 1.533452 6.907719 6.961409 7.604391 0.000000 4.220246 3.854308 2.548243 1.513974 2.540941 3.078363 3.075802 2.971270 4.503249 4.503075 4.845160 3.816985 0.000000 3.528160 1.491620 3.724240 3.103650 2.485894 4.714232 4.833834 2.929109 5.681470 5.774676 6.450015 2.529098 4.450209 0.000000 2.963209 2.523304 4.829534 3.782919 2.979305 5.790601 5.896259 2.548319 6.948157 7.031085 7.719743 1.532491 4.792512 1.537505 0.000000 4.235481 4.456825 3.331658 2.554849 3.019105 4.047633 3.205317 3.335466 5.272996 4.658446 5.220605 4.541617 1.404109 5.342446 5.602305 0.000000 5.204752 4.910090 3.442819 2.515171 3.714764 3.379546 4.178815 3.848909 4.848107 5.440152 5.425550 4.286690 1.405490 5.171322 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5.345372 4.893198 5.998476 6.591002 6.494823 5.469912 2.471696 6.705044 6.755848 2.818339 1.413009 2.439194 0.000000 6.215946 6.640441 5.221140 4.395914 5.203930 5.271230 5.415423 5.214920 6.567454 6.689628 6.747540 6.104528 2.863869 7.339245 7.411122 2.452473 2.449235 1.414118 1.413589 0.000000 5.107853 2.445478 1.109945 2.144144 2.714311 2.171867 2.143940 4.131338 2.780501 2.744863 3.325592 4.509647 3.497515 2.998670 4.342145 4.317323 4.407776 5.647462 5.718493 6.248440 0.000000 4.202994 2.830391 2.143662 1.110741 2.177992 2.703514 3.527915 2.789322 4.117378 4.695713 4.985016 2.883742 2.132539 2.908455 3.438641 3.447069 2.575485 4.595402 3.983957 4.817063 2.419078 0.000000 2.613189 2.086839 2.897052 2.179518 1.109649 4.348247 2.907620 2.166352 5.408377 4.323858 5.413916 3.496282 2.775761 3.403879 3.919704 2.766580 4.127376 4.094660 5.118410 5.111962 3.163506 3.081263 0.000000 6.686497 5.014492 2.188328 2.856888 4.342299 1.109291 2.816096 5.400531 2.181248 3.390410 2.839402 5.924678 2.804485 5.545925 6.449599 3.565606 2.983391 4.307702 3.839323 4.431688 3.092614 3.103926 4.586843 0.000000 6.514791 4.485865 2.191896 2.765767 4.183174 1.110031 3.505305 5.159067 2.188726 3.981717 3.515519 5.237705 3.381509 4.557676 5.499156 4.561589 3.437690 5.510322 4.621410 5.543555 2.523836 2.420478 4.800119 1.779610 0.000000 4.825530 3.045365 2.191389 2.850888 2.813537 3.504363 1.107255 4.291817 3.987810 2.182211 3.510600 5.371188 3.531761 4.385555 5.479688 3.445334 4.863924 4.715298 5.837168 5.782499 2.481738 3.833852 2.270248 3.828125 4.353634 0.000000 5.768995 4.320250 2.190007 2.916262 3.625622 2.809214 1.108918 4.933512 3.378525 2.175462 2.820969 6.008875 2.923903 5.470228 6.450649 2.713426 4.014998 3.700793 4.742451 4.619071 3.073906 3.878548 3.209229 2.631182 3.824042 1.789079 0.000000 2.130127 3.472525 4.265967 2.749113 2.202006 5.261545 4.891358 1.108804 6.694657 6.402472 7.114474 2.184188 2.619661 3.938324 3.513480 2.974350 3.256457 3.813456 4.041259 4.284346 4.663384 2.991101 2.569517 5.275823 5.278414 4.635647 4.910501 0.000000 8.555872 6.218495 3.521569 4.765442 6.082463 2.190713 3.984087 7.330573 1.107977 3.512836 2.192663 7.620113 5.196879 6.529613 7.729524 5.959524 5.357398 6.745456 6.218486 6.868312 3.798902 4.792643 6.385604 2.499073 2.526862 5.033257 4.197702 7.449601 0.000000 7.688682 5.002646 2.839719 4.247536 5.248821 2.182113 3.403604 6.606359 1.110064 2.833373 2.179284 6.824396 5.165290 5.256478 6.624882 5.987722 5.651797 7.064188 6.781485 7.422452 2.602535 4.275716 5.609703 3.094145 2.499276 4.231559 4.069976 6.979896 1.780992 0.000000 6.860638 4.258969 2.818133 4.260621 4.632384 3.382055 2.180156 6.191531 2.828833 1.109750 2.180711 6.861817 5.211787 5.136256 6.586569 5.501503 6.247075 6.696045 7.323462 7.526515 2.548512 4.844953 4.508978 4.067881 4.209423 2.493726 3.089071 6.674069 3.842394 2.660013 0.000000 7.340231 5.255689 3.514835 4.810609 5.225182 3.981782 2.190832 6.739441 3.512752 1.107966 2.191781 7.700851 5.300327 6.390720 7.698201 5.164467 6.374325 6.127886 7.180589 7.078226 3.755667 5.633632 4.775606 4.220282 5.031996 2.515686 2.501341 7.004965 4.357512 3.842041 1.780969 0.000000 8.851629 6.379558 4.001606 5.535719 6.440424 3.517358 3.518931 7.932788 2.193219 2.194122 1.107743 8.544247 6.073366 7.083838 8.480358 6.383242 6.724187 7.255789 7.558486 7.806991 4.139750 5.976940 6.376974 3.850415 4.357160 4.352513 3.832454 8.176414 2.539717 2.498148 2.506012 2.536053 0.000000 8.174829 6.150743 3.418298 4.721735 5.798457 2.838091 2.832657 7.176618 2.180306 2.179628 1.110071 7.944085 4.847389 6.989419 8.199012 4.997807 5.420711 5.679049 6.055876 6.179010 4.024469 5.288661 5.649683 2.671279 3.846228 3.834647 2.644243 7.197750 2.499604 3.091768 3.092826 2.502364 1.781550 0.000000 2.741359 1.030776 3.794472 3.403778 2.068501 5.269853 4.092363 2.804685 6.062690 5.055714 6.241718 3.363277 4.605149 2.076475 2.814130 4.972268 5.778065 6.323943 6.979068 7.219215 3.319787 3.799020 2.273815 5.907398 5.491595 3.359055 4.855667 3.809667 7.106256 5.831418 4.710709 5.602910 7.007086 6.826518 0.000000 3.376738 3.394552 4.322033 2.986316 2.886548 4.996161 5.544908 2.166095 6.373222 6.806503 7.258913 1.108415 3.572576 2.857846 2.190462 4.660900 3.710209 5.610572 4.850044 5.698458 4.334899 2.308423 3.901125 5.333440 4.530401 5.523171 5.883387 2.461222 7.011564 6.384268 6.821291 7.681161 8.229808 7.578495 4.046023 0.000000 2.586580 3.947779 5.644654 4.236315 3.517382 6.564204 6.618175 2.160013 7.925386 7.962904 8.644015 1.105033 4.676830 3.506391 2.196468 5.402742 4.968852 6.253850 5.884682 6.475096 5.610027 3.874628 4.296356 6.865874 6.226353 6.330234 6.936173 2.515594 8.651535 7.912724 7.937766 8.715771 9.621743 8.955901 4.183282 1.780498 0.000000 4.284953 2.109846 4.340245 4.133933 3.426223 5.404645 5.209077 3.939453 6.046025 5.856562 6.681336 3.507466 5.592371 1.105707 2.199844 6.440233 6.405726 7.799523 7.772694 8.393960 3.468614 3.902762 4.183065 6.298213 5.221164 4.870226 6.133440 4.981975 6.950367 5.483868 5.252094 6.666833 7.312023 7.470291 2.368022 3.876706 4.358621 0.000000 4.306844 2.117377 3.233557 2.879552 2.796872 4.029477 4.492953 3.370852 4.916144 5.291931 5.813344 2.847042 4.302468 1.108256 2.188872 5.404727 4.886867 6.695449 6.285421 7.078762 2.566206 2.328384 3.802185 4.867926 3.650353 4.485407 5.280424 4.181098 5.705892 4.518344 4.928171 6.255185 6.572428 6.484937 2.971833 2.718246 3.871933 1.776425 0.000000 2.676685 2.843672 5.491775 4.565730 3.410705 6.676041 6.308001 2.853915 7.712185 7.383157 8.302561 2.175367 5.609458 2.182075 1.106423 6.284346 6.328805 7.459116 7.498947 8.009112 5.022674 4.360080 4.122070 7.294216 6.462716 5.799250 6.960474 3.867560 8.600583 7.411993 7.039776 8.094783 9.119395 8.870288 2.704603 3.092772 2.479824 2.497758 3.095533 0.000000 3.977926 3.484705 5.477720 4.590046 3.984656 6.318311 6.643028 3.512052 7.361943 7.632324 8.256434 2.192108 5.671818 2.196192 1.107785 6.677033 6.059194 7.813483 7.293102 8.092647 4.968125 3.969182 4.973214 6.989439 5.821651 6.415794 7.307687 4.349264 8.094746 6.997271 7.279814 8.514021 9.052741 8.853594 3.818582 2.492701 2.573068 2.568596 2.496075 1.787118 0.000000 4.175024 4.143901 3.370166 2.812184 2.886359 4.341980 2.942476 3.559221 5.435073 4.394446 5.193720 4.953617 2.186040 5.349655 5.791930 1.095967 3.432066 2.166370 3.914146 3.436741 4.199923 3.843006 2.193697 4.039294 5.005758 2.759786 2.412468 3.207841 6.225223 6.034557 5.063010 4.623287 6.230174 4.980662 4.455580 5.047510 5.613462 6.218034 5.452657 6.122293 6.765971 0.000000 5.576404 5.038082 3.652543 2.741307 4.003178 3.394072 4.791491 4.116006 4.886311 5.945945 5.803898 4.215753 2.175404 5.114370 5.260487 3.427808 1.097386 3.910125 2.174372 3.439820 4.350109 2.302995 4.634451 3.076035 2.985868 5.345545 4.627288 3.656373 5.148077 5.413596 6.414610 6.798375 6.833771 5.711887 5.930260 3.340653 4.833498 6.137859 4.478213 6.189551 5.616765 4.343383 0.000000 0.990860 3.448835 5.219744 4.085198 2.733042 6.586033 5.348265 2.029999 7.777383 6.750911 7.862641 3.274609 4.309793 4.278660 3.908608 4.120800 5.340316 5.020376 6.066895 5.933470 5.377301 4.623925 2.451633 6.746873 6.829379 4.624285 5.513337 2.326692 8.714489 7.930041 6.865819 7.110524 8.827541 8.050436 3.108122 4.127944 3.447756 5.006805 5.008722 3.615905 4.943108 3.689804 5.842363 0.000000 5.897701 6.511935 5.406115 4.764108 5.116972 5.879588 5.022879 5.307896 6.987588 6.286717 6.717210 6.596268 3.457252 7.567184 7.756935 2.175192 3.909025 1.096293 3.434813 2.179180 6.400191 5.568388 4.569310 5.155547 6.468464 5.087723 4.121267 4.508619 7.502764 7.817756 7.161702 6.367814 7.730072 6.132374 6.837495 6.529019 6.997845 8.528067 7.563192 8.118316 8.645474 2.485484 5.006400 5.303799 0.000000 6.969935 7.125846 5.596386 4.733035 5.830977 5.227575 6.295684 5.706264 6.577836 7.462367 7.206493 6.072521 3.458904 7.414733 7.380231 3.914418 2.177052 3.435486 1.096113 2.179770 6.510494 4.652490 6.136789 4.448271 5.078746 6.853034 5.714332 4.846741 6.643147 7.358194 8.182532 8.093798 8.231234 6.745187 7.889424 5.331614 6.399028 8.482024 6.905858 8.180572 7.790749 5.010251 2.498831 6.983355 4.345122 0.000000 7.111464 7.715119 6.281649 5.491651 6.265323 6.248855 6.399182 6.190950 7.481610 7.614835 7.606922 7.066108 3.959628 8.414230 8.423928 3.446540 3.444302 2.183610 2.183142 1.095761 7.324363 5.889117 6.124840 5.338427 6.516649 6.767560 5.529489 5.203653 7.697689 8.385894 8.501912 7.929401 8.632564 6.939707 8.262654 6.658986 7.342946 9.475361 8.156904 8.998296 9.086524 4.340171 4.346410 6.774022 2.515506 2.516770 0.000000 0.3664481 0.2917444 0.1991310 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= 249 249 250 250 250 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 15225 NPrTT= 75967 LenC2= 13973 LenP2D= 44695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 8.99D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 247 247 248 248 248 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -830.515914924756 -830.626754606155 -0.110839681399 -830.932285722354 -0.305531116199 -830.937540351611 -0.005254629257 -830.942755933928 -0.005215582316 -830.942957273637 -0.000201339709 -830.942988091814 -0.000030818177 -830.942994600528 -0.000006508713 -830.942393365547 0.000601234980 -830.942397361721 -0.000003996173 -830.942397047145 0.000000314576 -830.942397467107 -0.000000419962 -830.942397474597 -0.000000007491 -830.942397475752 -0.000000001155 -830.942397475786 -0.000000000034 -830.942397475775 0.000000000011 -830.942397476 16 8.270748877902e+02 -5.266135350292e+03 1.941167325392e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215240 IEndB= 215240 NGot= 402653184 MDV= 402519355 LenX= 402519355 LenY= 402454398 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. -9.69608647e-02 -3.83159135e-01 4.11307390e-02 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 8 7 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 0.024896529 0.008123480 0.006923430 0.000512305 -0.003773173 0.000568587 0.002261210 0.004055831 -0.005144495 0.006197697 0.007736063 -0.003686430 -0.003354227 -0.000813040 -0.001414064 -0.000516976 0.001092539 0.000186022 0.002158713 0.001768506 0.002269194 -0.005547251 -0.004685634 -0.000715148 -0.004606691 0.000576004 -0.006105234 -0.001561053 0.000882793 0.006650907 -0.005205140 0.003839009 0.000830486 -0.000075347 -0.007585590 -0.006187034 0.005565231 0.009518941 -0.007431966 -0.002359295 0.008629986 -0.000012476 0.006680959 0.003658492 -0.000107332 -0.000600671 0.001113886 0.005212508 -0.000480300 0.000179342 -0.002492328 -0.000954941 -0.003480548 0.009759027 -0.002736654 -0.005852832 -0.009146524 -0.003404129 -0.009670099 0.000144663 -0.001694655 -0.007601384 0.001223105 -0.004742817 -0.002935544 0.007243230 0.004182132 -0.000125715 -0.007314497 -0.000983740 -0.000634206 0.000805126 0.002377486 0.000545779 -0.002649119 0.000561155 0.000892115 0.001887051 -0.001344517 -0.000239271 -0.000884123 -0.002230055 0.003586479 -0.004393326 -0.001676553 0.000037488 -0.001383344 0.001525980 0.001372704 0.000895835 0.001140588 0.001116518 -0.001362860 -0.001166893 -0.000167611 0.001867249 -0.001398427 0.001464879 0.000203580 0.000236796 -0.002317992 -0.000001175 0.000088275 0.001904509 0.001433687 -0.001139755 0.000443851 -0.000838694 -0.003280998 -0.000446871 0.001138255 -0.001102349 -0.002605079 0.000119760 0.002138381 0.000576432 0.001972359 -0.002150173 0.000526391 0.000297279 0.000261408 -0.000025268 -0.002908228 0.001492950 0.001688959 0.004020058 0.001485230 0.003162718 -0.004303106 -0.006107603 -0.005010527 0.012133860 -0.000552468 -0.002287749 0.004530119 -0.001042672 -0.002760374 -0.004120614 -0.001746678 -0.005475188 0.000286741 0.024896529 0.004314995 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -830.949603083733 -830.949620470937 -0.000017387204 -830.949620416826 0.000000054111 -830.949620567659 -0.000000150833 -830.949620573458 -0.000000005799 -830.949620574599 -0.000000001141 -830.949620574653 -0.000000000055 -830.949620574661 -0.000000000008 -830.949620575 8 8.264717902960e+02 -5.229325602151e+03 1.923127278737e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215240 IEndB= 215240 NGot= 402653184 MDV= 402519355 LenX= 402519355 LenY= 402454398 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.753735 -13.972397 -9.939388 -9.923616 -9.912181 -9.910618 -9.906009 -9.905624 -9.904764 -9.902487 -9.902016 -9.901310 -9.888074 -9.884392 -9.882736 -9.878799 -9.878179 -9.877936 -9.875820 -9.874410 -0.919320 -0.820977 -0.777408 -0.742916 -0.710338 -0.699239 -0.673366 -0.665720 -0.656795 -0.652953 -0.606176 -0.560770 -0.557290 -0.541833 -0.534853 -0.529015 -0.509316 -0.485719 -0.481424 -0.456616 -0.446663 -0.436337 -0.414999 -0.406466 -0.401242 -0.398037 -0.388076 -0.378916 -0.375555 -0.373461 -0.370085 -0.364653 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57.409036 57.418492 57.418451 57.406479 57.411389 57.410194 57.406328 57.409923 57.402207 57.390358 57.381777 57.386766 57.369078 57.397234 57.392914 57.394298 57.387519 57.387473 80.071390 105.847364 8.264717902960D+02 PT5728.600S 2017-11-12T04:58:22.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O N 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 -0.442700 -0.258040 0.040141 -0.290628 -0.300870 -0.457279 -0.460329 -0.116608 -0.417717 -0.428233 -0.394519 -0.425089 0.469771 -0.484226 -0.385272 -0.393174 -0.454133 -0.277489 -0.242917 -0.250426 0.240129 0.218057 0.228488 0.220936 0.185255 0.195930 0.220066 0.238589 0.194005 0.196147 0.198599 0.194487 0.197444 0.193122 0.263165 0.204466 0.226736 0.218824 0.205160 0.222410 0.195583 0.247869 0.242233 0.334066 0.228460 0.227595 0.231918 0.00000 -9.91062 -9.90601 -9.90562 -9.90476 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22.72371 22.72937 22.74831 22.79420 31.55598 41.53527 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.75374 -13.97240 -9.93939 -9.92362 -9.91218 -9.91062 -9.90601 -9.90562 -9.90476 -9.90249 -9.90202 -9.90131 -9.88807 -9.88439 -9.88274 -9.87880 -9.87818 -9.87794 -9.87582 -9.87441 -0.91932 -0.82098 -0.77741 -0.74292 -0.71034 -0.69924 -0.67337 -0.66572 -0.65680 -0.65295 -0.60618 -0.56077 -0.55729 -0.54183 -0.53485 -0.52901 -0.50932 -0.48572 -0.48142 -0.45662 -0.44666 -0.43634 -0.41500 -0.40647 -0.40124 -0.39804 -0.38808 -0.37892 -0.37555 -0.37346 -0.37009 -0.36465 -0.35251 -0.34316 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6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13237 0.85944 0.94405 0.93123 1.14643 1.29438 0.98953 0.43281 0.48520 0.23668 1.15939 0.83090 0.83458 0.78413 1.12236 0.98878 0.92167 0.33688 0.20167 0.08416 1.17433 0.81400 0.72007 0.59651 0.86139 0.88994 0.85874 -0.04936 0.10249 -0.01893 1.17430 0.81386 0.71301 0.70133 0.86206 0.85893 0.90496 0.07505 0.02423 0.15014 1.17439 0.81394 0.72171 0.64491 0.86841 0.79686 0.91235 0.11323 0.00754 0.24249 1.17429 0.81417 0.72023 0.64739 0.87731 0.89118 0.88898 0.12009 0.14533 0.17190 1.17428 0.81417 0.71992 0.65312 0.89323 0.88947 0.87999 0.14669 0.14490 0.15207 1.17447 0.81397 0.73546 0.61235 0.81338 0.93705 0.77882 0.03654 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0.51745 0.27276 0.52032 0.24422 0.51364 0.27223 0.51546 0.30414 0.51693 0.27481 0.51494 0.27472 0.51760 0.25125 0.51524 0.29208 0.51358 0.29486 0.51314 0.29216 0.51535 0.29166 0.51549 0.28933 0.51338 0.29782 0.50527 0.23022 0.51339 0.28828 0.51277 0.25879 0.51688 0.26354 0.51747 0.27799 0.51175 0.26400 0.51349 0.29513 0.51880 0.24527 0.51684 0.25261 0.49103 0.17804 0.51663 0.25979 0.51634 0.25957 0.51597 0.25625 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 O N 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 -0.452112 -0.264528 0.050804 -0.277891 -0.295824 -0.450873 -0.467826 -0.110022 -0.409259 -0.418570 -0.385708 -0.421774 0.467224 -0.482980 -0.376108 -0.391866 -0.446878 -0.261355 -0.234415 -0.247447 0.228046 0.209789 0.235469 0.214129 0.180407 0.208258 0.210340 0.231149 0.192688 0.191557 0.194705 0.192990 0.195181 0.188803 0.264510 0.198334 0.228439 0.219573 0.204538 0.224256 0.191381 0.235938 0.230554 0.330928 0.223577 0.224087 0.227783 0.00000 -1.24655265e-01 -3.06288013e-01 2.49134809e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3168 -0.7785 0.0633 0.8429 -131.5600 -119.4484 -113.3285 3.8287 -0.9719 -2.1894 -10.1143 1.9972 8.1171 3.8287 -0.9719 -2.1894 -26.1319 -44.5636 13.6410 -6.0670 5.5109 -7.5818 11.5784 -20.8239 -0.2132 -2.6520 -4272.2417 -3000.3430 -886.2041 72.6434 -5.0502 162.1229 -18.2793 91.4573 -23.9154 -1166.4020 -806.9237 -644.3537 -9.2963 27.1035 27.6079 0 -830.9496206 4.107E-9 1.964E-5 -7.5197614,1.4848972,6.0348642,2.8465711,-0.7226074,-1.6277702 C01 [X(C18H27N1O1)] -0.1246553 -0.306288 0.0249135 @ 0.000003958 -0.000022902 -0.000090359 -0.000033517 0.000059766 0.000026114 -0.000011208 0.000000902 -0.000008297 0.000008151 0.000018979 0.000037891 -0.000010634 -0.000083912 -0.000050660 0.000000783 -0.000004883 0.000000435 0.000018360 -0.000010093 -0.000002534 0.000009285 0.000022666 0.000062956 -0.000006533 0.000017273 -0.000002853 0.000003248 0.000018719 0.000028042 -0.000017416 0.000015745 0.000016946 0.000031592 -0.000010766 -0.000040569 0.000004124 0.000012220 -0.000021629 0.000045391 -0.000017420 -0.000061386 0.000002467 0.000010792 0.000012111 -0.000019687 -0.000031414 -0.000006693 -0.000020703 -0.000021291 0.000026297 0.000002349 0.000015188 -0.000005921 -0.000004987 0.000013086 0.000005336 -0.000000517 0.000013555 -0.000010375 0.000009692 0.000004720 0.000006709 -0.000013858 -0.000005123 -0.000011370 0.000000781 0.000003049 0.000002665 0.000000459 0.000003278 0.000011113 -0.000003300 0.000009147 0.000008901 -0.000000272 -0.000000708 0.000005889 0.000004494 0.000000536 0.000006471 0.000007029 -0.000016585 -0.000010359 0.000001860 0.000008083 0.000019350 0.000009707 0.000000356 0.000016306 0.000013438 -0.000004905 0.000002166 0.000009849 -0.000001948 0.000003141 0.000015468 0.000002758 0.000013670 0.000009860 0.000002833 0.000009483 0.000023031 -0.000007171 0.000008663 -0.000012933 0.000000198 0.000007819 -0.000008701 0.000001255 -0.000016451 0.000011249 -0.000001693 0.000010576 -0.000005864 -0.000006283 0.000006616 -0.000010105 -0.000009229 -0.000011763 -0.000011619 -0.000008093 -0.000011415 0.000001900 -0.000005530 -0.000001286 -0.000005914 0.000007116 -0.000003787 -0.000027600 -0.000010247 0.000026429 -0.000000091 0.000002956 -0.000008365 -0.000012939 0.000008116 0.000001148 -0.000010127 0.000006905 -0.000007171 246.19869999999986 AuxInfo=1/0/N:20,11,18,19,9,10,15,16,17,6,7,12,14,13,3,8,4,5,2,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,3.3,4.3,8.3,9.3,14.3/rA:47ONCCCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;s1s5;s6;s7;s9s10;s8;s4;s2;s12s14;s13;s13;s16;s17;s18s19;s3;s4;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s2;s12;s12;s14;s14;s15;s15;s16;s17;s1;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000209510 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C18H27NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.19869999999986 0 1 AuxInfo=1/0/N:20,11,18,19,9,10,15,16,17,6,7,12,14,13,3,8,4,5,2,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,3.3,4.3,8.3,9.3,14.3/rA:47ONCCCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;s1s5;s6;s7;s9s10;s8;s4;s2;s12s14;s13;s13;s16;s17;s18s19;s3;s4;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s2;s12;s12;s14;s14;s15;s15;s16;s17;s1;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24099.inp" -scrdir="/scratch/" chk=000209510-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 000209510 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 16 14 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 15.9949146 14.0030740 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000669 0.000150 0.075005 0.025302 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.218610e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1648.7769249915 254 588 254 75 75 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.19869999999986 AuxInfo=1/0/N:20,11,18,19,9,10,15,16,17,6,7,12,14,13,3,8,4,5,2,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,3.3,4.3,8.3,9.3,14.3/rA:47ONCCCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;s1s5;s6;s7;s9s10;s8;s4;s2;s12s14;s13;s13;s16;s17;s18s19;s3;s4;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s2;s12;s12;s14;s14;s15;s15;s16;s17;s1;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.006453 0.000000 5.084541 2.932014 0.000000 3.878476 2.533867 1.569656 0.000000 2.485735 1.488787 2.600175 1.567623 0.000000 6.416354 4.339452 1.550257 2.581625 3.970437 0.000000 5.473157 3.534066 1.549353 2.631932 3.186463 2.539209 0.000000 1.487340 2.522583 3.988528 2.595793 1.561884 5.159487 4.669431 0.000000 7.633613 5.212906 2.562293 3.958101 5.148537 1.547789 2.982505 6.487781 0.000000 6.849153 4.549021 2.553154 3.985376 4.560582 2.974456 1.548143 6.096942 2.550117 0.000000 7.894412 5.564255 3.000023 4.492750 5.466877 2.555739 2.556486 6.927184 1.547616 1.547301 0.000000 2.412850 2.957890 4.589337 3.253462 2.578403 5.543175 5.613716 1.539681 6.862916 6.912139 7.583901 0.000000 4.327883 3.885367 2.595362 1.532373 2.566281 3.118937 3.210870 3.066425 4.578176 4.640987 4.968331 3.932783 0.000000 3.542641 1.488909 3.667684 3.173211 2.496680 4.759518 4.662521 2.942350 5.640117 5.545312 6.321169 2.541377 4.574353 0.000000 2.970925 2.537302 4.786171 3.836429 2.990143 5.821712 5.808367 2.554745 6.906832 6.884506 7.642087 1.546916 4.930631 1.550209 0.000000 4.460408 4.485183 3.367594 2.590464 3.094864 4.039276 3.328210 3.558335 5.304038 4.784490 5.296223 4.779467 1.422351 5.472081 5.804317 0.000000 5.254161 4.979437 3.535938 2.556314 3.734028 3.500420 4.373743 3.886700 5.001353 5.650582 5.643918 4.372651 1.420046 5.353392 5.521900 2.431707 0.000000 5.453110 5.869119 4.636239 3.887669 4.439985 5.025699 4.525874 4.632930 6.253338 5.862390 6.193782 5.798713 2.469573 6.798556 6.987093 1.412532 2.812759 0.000000 6.123873 6.258007 4.761791 3.867309 4.910641 4.603546 5.345372 4.893198 5.998475 6.591002 6.494823 5.469912 2.471697 6.705044 6.755848 2.818339 1.413009 2.439194 0.000000 6.215945 6.640441 5.221140 4.395915 5.203930 5.271230 5.415423 5.214920 6.567454 6.689628 6.747541 6.104528 2.863869 7.339244 7.411123 2.452474 2.449235 1.414118 1.413589 0.000000 5.107852 2.445478 1.109946 2.144144 2.714310 2.171867 2.143941 4.131339 2.780501 2.744864 3.325592 4.509646 3.497515 2.998669 4.342145 4.317323 4.407776 5.647462 5.718493 6.248441 0.000000 4.202994 2.830391 2.143662 1.110741 2.177992 2.703514 3.527915 2.789322 4.117378 4.695713 4.985016 2.883742 2.132539 2.908455 3.438641 3.447068 2.575485 4.595402 3.983957 4.817063 2.419078 0.000000 2.613188 2.086839 2.897052 2.179517 1.109649 4.348246 2.907620 2.166352 5.408377 4.323858 5.413916 3.496282 2.775761 3.403878 3.919704 2.766580 4.127377 4.094660 5.118411 5.111962 3.163506 3.081263 0.000000 6.686497 5.014492 2.188328 2.856889 4.342299 1.109291 2.816096 5.400532 2.181247 3.390410 2.839401 5.924679 2.804485 5.545925 6.449600 3.565606 2.983392 4.307702 3.839323 4.431688 3.092615 3.103927 4.586843 0.000000 6.514791 4.485865 2.191896 2.765768 4.183174 1.110032 3.505306 5.159068 2.188726 3.981717 3.515519 5.237705 3.381509 4.557675 5.499156 4.561590 3.437690 5.510322 4.621411 5.543555 2.523836 2.420478 4.800119 1.779611 0.000000 4.825530 3.045365 2.191389 2.850888 2.813537 3.504362 1.107255 4.291817 3.987810 2.182211 3.510599 5.371188 3.531761 4.385555 5.479689 3.445334 4.863924 4.715299 5.837169 5.782499 2.481739 3.833853 2.270248 3.828125 4.353635 0.000000 5.768996 4.320250 2.190007 2.916263 3.625622 2.809214 1.108917 4.933512 3.378525 2.175461 2.820969 6.008876 2.923904 5.470228 6.450650 2.713427 4.014998 3.700794 4.742452 4.619072 3.073906 3.878549 3.209229 2.631182 3.824043 1.789079 0.000000 2.130127 3.472525 4.265967 2.749114 2.202006 5.261545 4.891359 1.108804 6.694657 6.402472 7.114475 2.184188 2.619662 3.938324 3.513481 2.974350 3.256457 3.813456 4.041260 4.284346 4.663384 2.991101 2.569517 5.275823 5.278415 4.635647 4.910502 0.000000 8.555872 6.218495 3.521570 4.765442 6.082463 2.190714 3.984087 7.330573 1.107978 3.512836 2.192664 7.620113 5.196880 6.529613 7.729524 5.959524 5.357398 6.745456 6.218486 6.868312 3.798902 4.792643 6.385604 2.499073 2.526862 5.033257 4.197702 7.449602 0.000000 7.688682 5.002646 2.839719 4.247536 5.248820 2.182113 3.403605 6.606359 1.110065 2.833374 2.179284 6.824395 5.165290 5.256478 6.624881 5.987722 5.651797 7.064189 6.781485 7.422452 2.602535 4.275716 5.609702 3.094145 2.499276 4.231559 4.069976 6.979897 1.780993 0.000000 6.860638 4.258969 2.818133 4.260621 4.632384 3.382055 2.180157 6.191531 2.828833 1.109750 2.180711 6.861817 5.211787 5.136256 6.586569 5.501503 6.247075 6.696045 7.323463 7.526515 2.548513 4.844953 4.508978 4.067881 4.209424 2.493726 3.089071 6.674070 3.842395 2.660013 0.000000 7.340230 5.255688 3.514835 4.810609 5.225181 3.981781 2.190831 6.739441 3.512752 1.107966 2.191781 7.700851 5.300327 6.390720 7.698201 5.164467 6.374325 6.127886 7.180589 7.078226 3.755667 5.633632 4.775606 4.220281 5.031996 2.515686 2.501340 7.004966 4.357512 3.842041 1.780969 0.000000 8.851629 6.379558 4.001606 5.535719 6.440423 3.517357 3.518931 7.932788 2.193218 2.194122 1.107742 8.544247 6.073365 7.083837 8.480358 6.383242 6.724186 7.255789 7.558486 7.806990 4.139750 5.976940 6.376973 3.850414 4.357159 4.352512 3.832453 8.176414 2.539717 2.498148 2.506012 2.536053 0.000000 8.174828 6.150743 3.418297 4.721735 5.798456 2.838090 2.832657 7.176618 2.180305 2.179628 1.110072 7.944085 4.847388 6.989418 8.199012 4.997807 5.420710 5.679048 6.055875 6.179010 4.024469 5.288660 5.649682 2.671277 3.846227 3.834646 2.644243 7.197750 2.499604 3.091768 3.092826 2.502365 1.781550 0.000000 2.741359 1.030775 3.794471 3.403777 2.068501 5.269852 4.092363 2.804685 6.062689 5.055714 6.241717 3.363276 4.605148 2.076475 2.814130 4.972267 5.778065 6.323943 6.979068 7.219214 3.319787 3.799020 2.273814 5.907398 5.491595 3.359055 4.855667 3.809667 7.106256 5.831417 4.710709 5.602909 7.007086 6.826517 0.000000 3.376737 3.394552 4.322032 2.986316 2.886548 4.996161 5.544908 2.166095 6.373222 6.806502 7.258912 1.108415 3.572576 2.857845 2.190462 4.660899 3.710210 5.610572 4.850044 5.698458 4.334898 2.308422 3.901124 5.333441 4.530401 5.523171 5.883387 2.461222 7.011564 6.384267 6.821291 7.681160 8.229807 7.578493 4.046022 0.000000 2.586580 3.947778 5.644654 4.236315 3.517382 6.564203 6.618176 2.160013 7.925385 7.962903 8.644014 1.105033 4.676830 3.506390 2.196468 5.402741 4.968852 6.253849 5.884682 6.475096 5.610026 3.874627 4.296355 6.865874 6.226353 6.330234 6.936174 2.515594 8.651535 7.912723 7.937765 8.715771 9.621742 8.955900 4.183281 1.780498 0.000000 4.284953 2.109846 4.340245 4.133933 3.426223 5.404645 5.209077 3.939453 6.046025 5.856562 6.681336 3.507466 5.592370 1.105708 2.199844 6.440233 6.405726 7.799523 7.772694 8.393959 3.468613 3.902762 4.183065 6.298213 5.221165 4.870226 6.133440 4.981975 6.950367 5.483868 5.252093 6.666832 7.312023 7.470290 2.368022 3.876705 4.358621 0.000000 4.306843 2.117377 3.233557 2.879552 2.796872 4.029477 4.492953 3.370852 4.916144 5.291932 5.813344 2.847041 4.302468 1.108256 2.188872 5.404727 4.886867 6.695449 6.285421 7.078762 2.566206 2.328384 3.802185 4.867926 3.650353 4.485407 5.280424 4.181098 5.705893 4.518344 4.928172 6.255185 6.572428 6.484937 2.971832 2.718245 3.871932 1.776425 0.000000 2.676685 2.843672 5.491775 4.565730 3.410706 6.676041 6.308001 2.853916 7.712185 7.383157 8.302560 2.175367 5.609459 2.182076 1.106423 6.284346 6.328806 7.459116 7.498948 8.009112 5.022674 4.360081 4.122070 7.294217 6.462717 5.799250 6.960474 3.867560 8.600583 7.411993 7.039776 8.094782 9.119395 8.870288 2.704603 3.092773 2.479824 2.497758 3.095533 0.000000 3.977926 3.484705 5.477720 4.590046 3.984656 6.318311 6.643028 3.512052 7.361943 7.632324 8.256434 2.192107 5.671817 2.196192 1.107785 6.677032 6.059194 7.813482 7.293102 8.092646 4.968124 3.969181 4.973214 6.989440 5.821650 6.415794 7.307687 4.349263 8.094746 6.997271 7.279814 8.514021 9.052740 8.853593 3.818582 2.492700 2.573068 2.568596 2.496074 1.787119 0.000000 4.175024 4.143901 3.370166 2.812184 2.886359 4.341980 2.942476 3.559222 5.435073 4.394446 5.193719 4.953618 2.186041 5.349655 5.791931 1.095967 3.432067 2.166370 3.914146 3.436741 4.199924 3.843007 2.193698 4.039294 5.005759 2.759786 2.412468 3.207843 6.225223 6.034557 5.063010 4.623286 6.230173 4.980661 4.455580 5.047510 5.613463 6.218034 5.452658 6.122294 6.765971 0.000000 5.576405 5.038083 3.652544 2.741308 4.003179 3.394072 4.791492 4.116007 4.886311 5.945945 5.803899 4.215754 2.175405 5.114371 5.260488 3.427808 1.097386 3.910125 2.174372 3.439820 4.350110 2.302996 4.634452 3.076036 2.985869 5.345546 4.627289 3.656373 5.148077 5.413597 6.414611 6.798375 6.833771 5.711886 5.930260 3.340654 4.833498 6.137860 4.478214 6.189552 5.616765 4.343384 0.000000 0.990860 3.448835 5.219744 4.085198 2.733042 6.586033 5.348265 2.029999 7.777383 6.750911 7.862641 3.274609 4.309793 4.278660 3.908609 4.120800 5.340317 5.020376 6.066896 5.933470 5.377301 4.623926 2.451634 6.746874 6.829379 4.624286 5.513338 2.326693 8.714489 7.930041 6.865819 7.110524 8.827541 8.050436 3.108122 4.127944 3.447757 5.006805 5.008722 3.615905 4.943108 3.689805 5.842363 0.000000 5.897701 6.511936 5.406116 4.764108 5.116972 5.879587 5.022880 5.307896 6.987588 6.286717 6.717210 6.596268 3.457252 7.567184 7.756936 2.175193 3.909025 1.096293 3.434813 2.179180 6.400192 5.568388 4.569311 5.155547 6.468465 5.087724 4.121268 4.508619 7.502764 7.817757 7.161702 6.367815 7.730072 6.132374 6.837495 6.529019 6.997846 8.528067 7.563192 8.118317 8.645474 2.485484 5.006400 5.303800 0.000000 6.969934 7.125847 5.596387 4.733035 5.830978 5.227575 6.295684 5.706265 6.577836 7.462368 7.206493 6.072522 3.458905 7.414733 7.380232 3.914418 2.177053 3.435487 1.096113 2.179770 6.510495 4.652491 6.136790 4.448271 5.078747 6.853035 5.714333 4.846741 6.643148 7.358195 8.182533 8.093798 8.231234 6.745187 7.889424 5.331615 6.399028 8.482024 6.905858 8.180572 7.790749 5.010252 2.498831 6.983356 4.345122 0.000000 7.111463 7.715119 6.281649 5.491651 6.265322 6.248855 6.399181 6.190950 7.481609 7.614835 7.606922 7.066108 3.959628 8.414229 8.423928 3.446539 3.444302 2.183609 2.183142 1.095761 7.324363 5.889116 6.124840 5.338426 6.516649 6.767560 5.529489 5.203653 7.697688 8.385894 8.501912 7.929401 8.632563 6.939706 8.262653 6.658986 7.342946 9.475361 8.156904 8.998296 9.086523 4.340171 4.346409 6.774022 2.515505 2.516770 0.000000 C18H27NO 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 0 246.19869999999986 AuxInfo=1/0/N:20,11,18,19,9,10,15,16,17,6,7,12,14,13,3,8,4,5,2,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,3.3,4.3,8.3,9.3,14.3/rA:47ONCCCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;s1s5;s6;s7;s9s10;s8;s4;s2;s12s14;s13;s13;s16;s17;s18s19;s3;s4;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s2;s12;s12;s14;s14;s15;s15;s16;s17;s1;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3664481 0.2917444 0.1991310 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= 15225 NPrTT= 75967 LenC2= 13973 LenP2D= 44695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 8.99D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 247 247 248 248 248 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -830.540579826601 -830.691643823291 -0.151063996690 -830.937641610331 -0.245997787039 -830.943410386535 -0.005768776205 -830.949105270500 -0.005694883964 -830.949319064198 -0.000213793699 -830.949335748351 -0.000016684153 -830.949338941316 -0.000003192965 -830.949694142659 -0.000355201343 -830.949697941817 -0.000003799158 -830.949697191531 0.000000750286 -830.949698188508 -0.000000996977 -830.949698208908 -0.000000020400 -830.949698209830 -0.000000000922 -830.949698209911 -0.000000000080 -830.949698209947 -0.000000000036 -830.949698210 16 8.264713803345e+02 -5.229325033622e+03 1.923127030086e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 215668 IEndB= 215668 NGot= 402653184 MDV= 402518927 LenX= 402518927 LenY= 402453970 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652456 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= 830000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 2.78D+02 6.89D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 4.67D+01 1.60D+00. 141 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 1.42D-01 4.06D-02. 141 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 2.34D-05 4.84D-04. 65 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 3.67D-09 6.16D-06. 3 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 5.68D-13 5.68D-08. 2 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 4.70D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 634 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.942 9.664 218.296 2.336 0.386 179.979 258.238 31.164 367.997 3.083 -0.007 355.430 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7938.400S 2017-11-12T05:31:39.000+01:00 -18.75373 -13.97239 -9.93939 -9.92361 -9.91219 -9.91062 -9.90601 -9.90564 -9.90476 -9.90249 -9.90203 -9.90131 -9.88808 -9.88441 -9.88274 -9.87881 -9.87818 -9.87793 -9.87584 -9.87441 -0.91932 -0.82097 -0.77741 -0.74292 -0.71034 -0.69925 -0.67337 -0.66572 -0.65679 -0.65295 -0.60618 -0.56077 -0.55729 -0.54183 -0.53485 -0.52901 -0.50931 -0.48572 -0.48143 -0.45661 -0.44667 -0.43633 -0.41500 -0.40647 -0.40125 -0.39804 -0.38808 -0.37891 -0.37556 -0.37346 -0.37009 -0.36466 -0.35251 -0.34317 -0.33761 -0.32773 -0.32466 -0.31789 -0.30876 -0.30727 -0.30583 -0.29944 -0.29067 -0.28882 -0.28374 -0.27381 -0.27018 -0.26367 -0.25453 -0.24873 -0.24022 -0.22500 -0.22353 -0.20972 -0.16117 -0.03854 -0.03611 0.03940 0.07402 0.07990 0.08063 0.09560 0.09774 0.10034 0.10830 0.11030 0.11786 0.12296 0.12457 0.12898 0.13512 0.13672 0.13764 0.14329 0.14689 0.15306 0.15868 0.16460 0.16862 0.16962 0.17509 0.18287 0.18720 0.19300 0.19703 0.20065 0.20321 0.20526 0.20983 0.21388 0.21681 0.21989 0.22403 0.22502 0.22837 0.23522 0.23773 0.24072 0.24545 0.25114 0.25910 0.26891 0.27466 0.28515 0.28923 0.29573 0.30025 0.30381 0.31065 0.31522 0.32537 0.32749 0.33493 0.34117 0.34775 0.35806 0.36378 0.36855 0.37228 0.37631 0.37951 0.38542 0.38730 0.40215 0.40938 0.41000 0.41363 0.41645 0.42720 0.42825 0.44216 0.44475 0.45803 0.47085 0.47545 0.48134 0.48925 0.49057 0.50093 0.50419 0.51641 0.52552 0.53737 0.55400 0.56079 0.56792 0.58167 0.59025 0.59316 0.60297 0.62201 0.62320 0.63984 0.65348 0.66271 0.67156 0.70633 0.71763 0.72391 0.73922 0.76406 0.77756 0.81490 0.82442 0.84562 0.84903 0.87271 0.88577 0.90425 0.91503 0.92694 0.93871 0.94021 0.94472 0.97177 0.97256 0.98768 1.00363 1.00734 1.02367 1.03400 1.04303 1.05792 1.08457 1.09077 1.10268 1.11095 1.11715 1.12665 1.13232 1.14776 1.16410 1.17406 1.18769 1.18785 1.19262 1.21254 1.23203 1.24495 1.24617 1.27580 1.29761 1.30615 1.32560 1.36979 1.37149 1.40502 1.44144 1.46845 1.49232 1.53086 1.55006 1.62849 1.79402 22.34753 22.48173 22.51229 22.56024 22.56321 22.60219 22.61671 22.62716 22.64788 22.66046 22.67706 22.68405 22.68781 22.70485 22.72370 22.72936 22.74830 22.79419 31.55598 41.53528 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 O N 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 -0.452125 -0.264601 0.050238 -0.278109 -0.295335 -0.450572 -0.468205 -0.110302 -0.409646 -0.418076 -0.385695 -0.421860 0.467323 -0.482971 -0.375971 -0.392011 -0.446811 -0.261422 -0.234352 -0.247411 0.228224 0.209853 0.235355 0.214154 0.180440 0.208335 0.210472 0.231235 0.192741 0.191665 0.194637 0.192946 0.195145 0.188817 0.264506 0.198360 0.228467 0.219582 0.204522 0.224246 0.191369 0.235917 0.230549 0.330927 0.223600 0.224071 0.227778 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 O N C C C C C C C C C C C C C C C C C C -0.121198 -0.000095 0.278462 -0.068256 -0.059980 -0.055978 -0.049399 0.120933 -0.025240 -0.030493 -0.001733 0.004967 0.467323 -0.058866 0.039644 -0.156093 -0.216261 -0.037822 -0.010281 -0.019633 0.00000 9.12304794e-02 3.17750270e-01 2.60565141e-02 1.81941989e+02 9.66382430e+00 2.18296400e+02 2.33563173e+00 3.85760244e-01 1.79979035e+02 -14.5506 -8.0395 -0.0008 -0.0005 -0.0003 9.8689 33.9320 38.0699 50.3630 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.8278 37.8633 50.2435 70.9443 71.8766 89.6700 134.6476 153.5841 169.8842 204.0616 220.6607 237.2440 248.5065 265.2552 283.1153 287.0239 324.6312 358.2415 391.3575 407.7580 424.0602 430.8725 454.4763 477.0958 491.5839 516.3689 550.3609 586.1454 617.9786 652.0931 689.0729 705.6048 709.3916 757.0038 779.5053 789.1101 801.6644 817.4142 841.3536 850.4043 853.7681 868.0543 877.2424 891.1306 898.7085 915.8505 917.7526 941.9422 958.5543 974.2516 981.0632 989.6033 992.5787 1017.4716 1029.3799 1038.8973 1050.8834 1054.3669 1066.2635 1069.1901 1076.2807 1080.5826 1109.0007 1113.8663 1116.1784 1141.5293 1163.3840 1169.5028 1171.5570 1190.5615 1191.2506 1198.3391 1217.8090 1234.3640 1239.8699 1256.9058 1260.2788 1270.3288 1272.4334 1287.0335 1309.9389 1312.6870 1316.4816 1330.9870 1333.6347 1336.4867 1339.0374 1339.8723 1340.3280 1349.6108 1354.0329 1363.9644 1370.2152 1384.3422 1390.4013 1439.4794 1450.6341 1455.0007 1461.1220 1461.8640 1462.9003 1464.2003 1468.5270 1469.7151 1476.9505 1482.1797 1587.8157 1610.4090 2952.9599 2956.8712 2961.7564 2963.5610 2963.7178 2967.8725 2975.3547 2976.6434 2978.8955 2982.6545 2985.9614 2996.4555 3011.8643 3021.7265 3023.2041 3028.0049 3038.2057 3039.9845 3046.7458 3059.3446 3113.2271 3118.4752 3132.8870 3141.9472 3160.8082 3421.9936 3556.9297 3.4746 3.4496 3.8949 3.8503 4.0124 3.5554 3.1942 3.2670 3.7571 3.2087 1.9128 4.0429 2.9372 3.2843 1.2592 2.7492 1.8339 2.1595 2.4997 2.8295 2.5563 3.0763 2.3958 2.2369 2.6575 2.8377 2.8016 3.6624 5.8865 2.9113 2.2058 2.5811 1.5979 2.6876 2.2962 1.5189 2.7914 2.3844 2.2976 2.0086 1.2599 2.0775 2.5838 1.7202 1.5596 1.8435 1.5531 2.4445 2.5518 1.3961 2.4223 5.0845 1.3688 2.7611 2.2469 1.9345 1.8125 1.7810 1.2068 1.7314 1.8329 1.6065 2.3102 2.6936 1.6904 2.3753 1.3878 1.3971 1.0938 1.4266 1.3388 1.9192 1.3032 1.3184 1.3220 1.3077 1.3025 1.2929 1.2285 1.2628 1.5002 1.2989 1.3596 1.2533 1.3707 1.4598 1.3860 1.4011 1.3478 1.4341 1.4860 1.3314 1.8641 2.8758 1.5391 2.0836 1.0940 1.1163 1.0875 1.0902 1.0961 1.0915 1.1464 1.0955 1.0978 2.2302 5.8364 6.1111 1.0620 1.0749 1.0592 1.0638 1.0614 1.0662 1.0731 1.0715 1.0734 1.0775 1.0662 1.0774 1.0981 1.0950 1.1011 1.1033 1.0989 1.1032 1.0997 1.1026 1.0865 1.0859 1.0910 1.0958 1.1013 1.0737 1.0662 0.0023 0.0029 0.0058 0.0114 0.0122 0.0168 0.0341 0.0454 0.0639 0.0787 0.0549 0.1341 0.1069 0.1362 0.0595 0.1334 0.1139 0.1633 0.2256 0.2772 0.2708 0.3365 0.2916 0.3000 0.3784 0.4458 0.5000 0.7414 1.3245 0.7294 0.6171 0.7572 0.4738 0.9074 0.8220 0.5573 1.0570 0.9387 0.9583 0.8558 0.5411 0.9223 1.1715 0.8049 0.7421 0.9111 0.7707 1.2779 1.3814 0.7808 1.3737 2.9337 0.7946 1.6841 1.4028 1.2301 1.1794 1.1666 0.8084 1.1661 1.2510 1.1052 1.6740 1.9690 1.2408 1.8236 1.1067 1.1258 0.8845 1.1914 1.1194 1.6238 1.1387 1.1835 1.1973 1.2172 1.2189 1.2293 1.1719 1.2324 1.5167 1.3187 1.3884 1.3082 1.4364 1.5363 1.4642 1.4820 1.4265 1.5390 1.6052 1.4594 2.0620 3.2471 1.7531 2.5437 1.3564 1.3924 1.3679 1.3727 1.3820 1.3788 1.4566 1.3942 1.4109 2.8866 8.6695 9.3377 5.4559 5.5372 5.4745 5.5049 5.4931 5.5333 5.5973 5.5938 5.6122 5.6477 5.6008 5.6994 5.8688 5.8911 5.9293 5.9604 5.9764 6.0068 6.0144 6.0804 6.2045 6.2217 6.3093 6.3737 6.4829 7.4076 7.9476 0.0949 0.0340 0.0807 0.1056 0.2394 0.4305 2.3439 4.5407 1.7280 4.2080 0.1210 1.0748 4.2201 0.2537 128.7689 4.8973 0.1968 8.0887 11.3506 0.0399 3.3251 0.0554 0.6377 4.5588 4.1754 5.5882 14.5041 21.2086 4.7163 18.2109 59.3207 51.8924 48.2989 15.9772 15.4483 0.3404 0.9664 0.3801 3.7039 23.5715 0.5759 5.2374 5.1032 6.0357 15.5510 3.3641 10.5427 50.0159 3.1154 0.1899 9.4656 0.0920 0.0382 0.8923 10.8083 5.9796 0.4134 6.8729 0.7950 14.3937 20.7600 6.4885 15.3983 5.0868 4.7197 0.1335 10.3205 8.8705 1.8573 8.7842 2.3843 2.9778 56.5668 6.8047 0.6656 5.3039 2.0054 0.0590 7.9802 2.2530 3.9164 5.1118 5.9790 1.8295 0.3781 5.9504 2.0304 0.6320 1.1453 0.7452 0.7356 6.5687 2.5914 0.4137 3.5145 9.8749 9.1834 7.8897 6.2282 1.5062 9.2592 9.7196 6.1602 21.3310 2.8774 15.9055 1.9031 9.6603 25.9823 8.2144 36.2843 48.3276 44.0478 15.8637 24.3637 16.7766 13.4918 20.5683 104.0193 55.4386 76.2832 68.7401 41.1757 3.9162 50.9919 133.3509 33.4898 60.2868 9.3098 2.7205 14.3844 43.2105 24.7187 0.6593 4.7733 8 7 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 0.03 -0.09 0.09 -0.04 -0.05 -0.10 0.02 -0.02 0.04 0.00 -0.04 0.02 0.00 -0.06 0.01 -0.02 -0.09 -0.02 0.07 0.10 0.02 0.02 0.00 0.10 -0.01 -0.07 0.02 0.09 0.12 0.06 0.05 0.06 0.00 0.01 0.13 0.06 -0.01 -0.04 0.00 -0.07 0.07 -0.13 -0.04 0.14 -0.07 -0.08 0.00 0.00 0.05 -0.07 -0.01 -0.09 0.00 -0.02 0.04 -0.06 -0.03 -0.03 -0.03 -0.03 0.02 -0.03 0.13 0.01 -0.06 0.02 0.03 -0.15 0.02 -0.03 -0.07 -0.11 -0.06 -0.17 0.00 0.11 0.15 0.07 0.06 0.12 -0.08 0.04 0.00 0.19 -0.04 -0.12 -0.03 0.00 -0.09 0.12 0.11 0.10 0.15 0.13 0.21 0.04 0.07 0.08 0.03 0.04 0.08 -0.10 -0.05 -0.09 -0.12 0.02 0.19 0.09 0.02 0.17 0.11 -0.11 0.07 -0.21 -0.07 0.11 -0.13 -0.05 0.10 -0.09 -0.05 0.23 -0.10 -0.13 0.02 0.01 0.10 -0.09 -0.01 0.04 -0.16 0.12 -0.15 0.02 -0.02 0.09 -0.09 -0.04 -0.03 -0.03 -0.05 0.07 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