Gaussian 09 GINC-KIMIK2077 CBGUSER 000100940 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 208.17059999999992 0 1 AuxInfo=1/0/N:15,16,13,14,12,11,8,7,17,10,6,4,9,5,3,2,1/E:(1,2)(3,4)/CRV:9.3,17.1/rA:41O1CCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s5;s3s6;s4s6;s3;s2;s9;s10s11;s5;s5;s9;s9;s1s10;s4;s6;s7;s7;s8;s8;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32672.inp" -scrdir="/scratch/" chk=000100940.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000100940 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 16 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 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 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 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 (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 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 3 4 5 10 4 7 9 8 18 6 13 14 7 8 19 20 21 22 23 11 15 16 12 17 24 12 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 1.2266 1.5145 1.5102 1.5306 1.4998 1.4968 1.5208 1.5109 1.5098 1.0728 1.587 1.5341 1.533 1.5645 1.5606 1.0905 1.0918 1.0952 1.0948 1.0912 1.5516 1.54 1.5426 1.5336 1.5006 1.0972 1.5321 1.0978 1.0976 1.0966 1.097 1.0962 1.0951 1.0935 1.0956 1.0962 1.0919 1.0958 1.0957 1.0957 1.0957 1.0949 1.0961 1.1032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 5 2 2 4 4 7 2 2 3 3 8 2 2 2 6 6 13 5 5 5 7 7 8 3 3 3 6 6 20 4 4 4 6 6 22 3 3 3 11 11 15 2 2 2 12 12 17 9 9 9 12 12 25 10 10 10 11 11 27 5 5 5 29 29 30 5 5 5 32 32 33 9 9 9 35 35 36 9 9 9 38 38 39 1 1 10 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 5 10 5 10 10 7 9 7 9 9 8 18 8 18 18 6 13 14 13 14 14 7 8 19 8 19 19 6 20 21 20 21 21 6 22 23 22 23 23 11 15 16 15 16 16 12 17 24 17 24 24 12 25 26 25 26 26 11 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 10 41 41 108.0685 122.032 107.5922 121.704 121.9488 108.3325 121.4282 106.2377 122.57 122.1428 109.1285 124.261 107.9736 122.7664 118.6164 94.8065 113.0098 113.1637 113.1498 113.2991 108.9601 103.084 103.2602 116.5585 99.6634 115.9311 116.0062 95.8983 113.8716 112.1994 112.9262 112.0945 109.3808 95.4528 111.7807 113.154 112.4078 114.2414 109.3042 110.282 110.0116 110.3157 108.6218 109.4546 108.1063 113.31 111.7209 109.9311 110.2215 106.4679 104.7039 112.8207 110.2614 109.9148 108.544 109.0477 106.0117 113.3434 108.7299 110.8995 108.9929 108.9421 105.63 110.8596 110.724 113.181 107.6813 105.8272 108.3018 110.4264 110.8265 113.8163 107.6529 107.5501 106.2858 111.3946 111.1873 111.3675 107.7607 107.1474 107.7858 111.2757 111.8675 111.3076 108.059 107.1971 106.8971 123.4495 119.7476 116.5111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 10 10 5 5 10 10 3 3 3 4 4 4 10 10 10 3 3 3 4 4 4 5 5 5 7 7 9 9 2 2 2 4 4 4 9 9 9 2 2 2 4 4 4 7 7 7 2 2 2 3 3 3 18 18 18 2 2 2 13 13 13 14 14 14 2 2 2 6 6 6 14 14 14 2 2 2 6 6 6 13 13 13 5 5 5 8 8 8 19 19 19 5 5 5 7 7 7 19 19 19 3 3 3 15 15 15 16 16 16 3 3 3 11 11 11 16 16 16 3 3 3 11 11 11 15 15 15 2 2 2 17 17 17 24 24 24 2 2 12 12 24 24 9 9 9 25 25 25 26 26 26 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 4 4 4 4 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 12 12 12 12 12 12 12 12 12 7 9 7 9 8 18 8 18 6 13 14 6 13 14 6 13 14 12 17 24 12 17 24 12 17 24 8 18 8 18 6 20 21 6 20 21 6 20 21 11 15 16 11 15 16 11 15 16 6 22 23 6 22 23 6 22 23 7 8 19 7 8 19 7 8 19 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 3 20 21 3 20 21 3 20 21 4 22 23 4 22 23 4 22 23 12 25 26 12 25 26 12 25 26 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 11 27 28 11 27 28 11 27 28 1 41 1 41 1 41 10 27 28 10 27 28 10 27 28 1.5338 -147.7063 150.9272 1.687 -0.6564 147.5133 -148.6889 -0.5191 -31.6857 85.9815 -149.5713 30.9528 148.6201 -86.9328 178.8903 -63.4425 61.0047 -10.0851 115.1395 -129.0699 -81.3629 43.8618 159.6523 135.1336 -99.6417 16.1488 -0.087 -143.9484 147.4338 3.5724 29.9466 -88.3459 146.7269 -33.3857 -151.6782 83.3946 178.9218 60.6293 -64.2979 -20.9515 -140.7462 100.0758 51.544 -68.2507 172.5713 -165.9662 74.2392 -44.9388 -30.5844 -147.3608 88.717 33.5833 -83.1932 152.8846 179.1873 62.4109 -61.5113 51.7876 -51.6169 179.9636 -65.7656 -169.1701 62.4104 169.563 66.1586 -62.2609 77.4864 -163.0623 -41.2429 -176.2186 -56.7674 65.0521 -49.2243 70.2269 -167.9536 169.5515 -71.2467 48.48 63.0833 -177.7149 -57.9882 -63.8258 55.3759 175.1026 -51.2013 67.8395 -168.066 54.9665 174.0072 -61.8982 -179.768 -60.7272 63.3673 51.328 167.5944 -67.1076 -54.6968 61.5695 -173.1324 -179.9106 -63.6443 61.6538 49.6663 -71.8762 171.6067 170.2976 48.7551 -67.7621 -71.8736 166.5839 50.0668 59.5923 179.8064 -59.9659 -61.206 59.0081 179.2358 -179.888 -59.6739 60.5538 -173.6531 -52.6729 66.8456 -52.1334 68.8467 -171.6348 66.0173 -173.0025 -53.484 38.8132 -82.5603 161.7181 -87.2135 151.413 35.6915 159.7727 38.3992 -77.3223 28.0755 -158.1593 154.9933 -31.2414 -90.8653 82.8999 -61.0992 60.1266 174.9217 61.4105 -177.3638 -62.5686 176.4731 -62.3012 52.494 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 11325 NPrTT= 56374 LenC2= 10891 LenP2D= 36770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 8.46D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00150 0.00237 0.00237 0.00327 0.00551 0.00598 0.01031 0.01353 0.01549 0.01889 0.02139 0.02274 0.02782 0.02907 0.03634 0.03773 0.03974 0.04055 0.04165 0.04499 0.04637 0.04734 0.04920 0.05154 0.05283 0.05330 0.05348 0.05422 0.05438 0.05451 0.05477 0.05505 0.05567 0.05597 0.05798 0.05912 0.06016 0.06043 0.06280 0.06389 0.06662 0.06772 0.07079 0.07273 0.07673 0.08175 0.08400 0.08526 0.08850 0.09632 0.10420 0.11487 0.12473 0.13370 0.14455 0.15363 0.15767 0.15852 0.15986 0.16000 0.16000 0.16000 0.16001 0.16004 0.16018 0.16023 0.16066 0.16082 0.16448 0.16624 0.17493 0.18450 0.19140 0.20869 0.22497 0.24873 0.25433 0.25559 0.26143 0.26814 0.27677 0.27959 0.28288 0.28783 0.28842 0.29131 0.29214 0.30410 0.30779 0.31985 0.33319 0.33622 0.33934 0.33960 0.33974 0.34046 0.34103 0.34109 0.34119 0.34143 0.34151 0.34159 0.34164 0.34183 0.34210 0.34240 0.34256 0.34281 0.34503 0.34631 0.34749 0.34850 0.35066 0.36332 0.38294 0.93426 RFO step: Lambda=-1.98915679D-07. 1 2 3 0.00107641 0.00000115 0.00000000 0.00000104 0.00000027 0.00000027 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 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 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 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1.02561 -1.12571 -0.35851 -2.44646 1.74339 0.90081 -1.18714 3.00271 -2.87966 1.31558 -0.77775 -0.53849 -2.57679 1.55128 0.57260 -1.46570 2.66238 -3.09658 1.14831 -1.00680 0.90465 -0.91360 3.13486 -1.15516 -2.97341 1.07505 2.96248 1.14423 -1.09049 1.21232 -3.00432 -0.88942 3.08790 -1.12874 0.98616 -0.98626 1.08029 -3.08799 2.87006 -1.33987 0.74219 0.99571 3.06897 -1.13216 -1.21364 0.85962 2.94168 -0.90143 1.19682 -2.95427 0.95070 3.04895 -1.10213 -3.11918 -1.02093 1.11117 0.91344 2.96350 -1.16838 -0.94279 1.10727 -3.02461 3.13149 -1.10163 1.04968 0.90394 -1.23324 3.02928 3.00757 0.87039 -1.15027 -1.20175 2.94426 0.92359 1.03346 3.13106 -1.06103 -1.05659 1.04100 3.13210 3.14139 -1.04419 1.04690 -3.06628 -0.95996 1.13445 -0.97072 1.13560 -3.05318 1.10572 -3.07115 -0.97674 0.70180 -1.41574 2.83923 -1.56688 2.59878 0.57056 2.77958 0.66205 -1.36617 0.17293 -2.98882 2.42135 -0.74040 -1.88909 1.23235 -1.12533 0.98722 3.02245 1.01152 3.12407 -1.12388 3.04138 -1.12925 0.90598 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000191 0.000021 0.005653 0.001076 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.245355e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 3 4 5 10 4 7 9 8 18 6 13 14 7 8 19 20 21 22 23 11 15 16 12 17 24 12 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 1.2521 1.5612 1.55 1.5551 1.5223 1.5494 1.544 1.5338 1.5358 1.0916 1.5802 1.5485 1.5495 1.5616 1.5608 1.1014 1.103 1.107 1.1066 1.1022 1.5641 1.5523 1.5551 1.5647 1.5327 1.116 1.5451 1.1095 1.1081 1.1052 1.1094 1.1077 1.1068 1.1035 1.1071 1.1071 1.1017 1.1056 1.1071 1.1059 1.1067 1.1056 1.1052 1.1258 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001 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 3 3 4 4 5 2 2 4 4 7 2 2 3 3 8 2 2 2 6 6 13 5 5 5 7 7 8 3 3 3 6 6 20 4 4 4 6 6 22 3 3 3 11 11 15 2 2 2 12 12 17 9 9 9 12 12 25 10 10 10 11 11 27 5 5 5 29 29 30 5 5 5 32 32 33 9 9 9 35 35 36 9 9 9 38 38 39 1 1 10 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 5 10 5 10 10 7 9 7 9 9 8 18 8 18 18 6 13 14 13 14 14 7 8 19 8 19 19 6 20 21 20 21 21 6 22 23 22 23 23 11 15 16 15 16 16 12 17 24 17 24 24 12 25 26 25 26 26 11 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 10 41 41 107.4174 121.3204 106.7584 122.2003 122.8224 106.413 121.6526 104.9541 122.8033 123.8783 107.3903 120.9965 107.0862 122.8758 122.1634 95.7495 112.9623 112.8536 113.2258 113.1795 108.5555 103.263 102.9617 115.1238 100.4178 116.2658 116.6447 97.5442 113.9134 112.3485 113.4668 111.3624 108.0393 96.6661 112.5105 113.3824 111.6542 113.9502 108.422 109.106 110.3604 110.0643 108.9099 109.7161 108.6659 112.9362 115.0964 108.6331 109.8725 106.3296 103.1396 113.2937 109.431 108.5358 109.4597 109.4454 106.4429 112.2781 108.9013 109.6679 109.4057 109.8895 106.5266 110.6912 110.5969 112.7909 106.992 107.4497 108.0862 110.7217 110.5657 112.2418 107.3046 108.8878 106.9233 110.9519 110.856 111.0864 108.1443 107.8881 107.7795 110.5628 112.0372 110.754 108.1257 107.7113 107.4836 126.9808 120.0488 112.9603 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 10 10 5 5 10 10 3 3 3 4 4 4 10 10 10 3 3 3 4 4 4 5 5 5 7 7 9 9 2 2 2 4 4 4 9 9 9 2 2 2 4 4 4 7 7 7 2 2 2 3 3 3 18 18 18 2 2 2 13 13 13 14 14 14 2 2 2 6 6 6 14 14 14 2 2 2 6 6 6 13 13 13 5 5 5 8 8 8 19 19 19 5 5 5 7 7 7 19 19 19 3 3 3 15 15 15 16 16 16 3 3 3 11 11 11 16 16 16 3 3 3 11 11 11 15 15 15 2 2 2 17 17 17 24 24 24 2 2 12 12 24 24 9 9 9 25 25 25 26 26 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 4 4 4 4 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 12 12 12 12 12 12 12 12 7 9 7 9 8 18 8 18 6 13 14 6 13 14 6 13 14 12 17 24 12 17 24 12 17 24 8 18 8 18 6 20 21 6 20 21 6 20 21 11 15 16 11 15 16 11 15 16 6 22 23 6 22 23 6 22 23 7 8 19 7 8 19 7 8 19 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 3 20 21 3 20 21 3 20 21 4 22 23 4 22 23 4 22 23 12 25 26 12 25 26 12 25 26 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 11 27 28 11 27 28 11 27 28 1 41 1 41 1 41 10 27 28 10 27 28 10 27 1.5719 -148.2252 150.4293 0.6322 -0.5655 146.4612 -149.7257 -2.6991 -31.5614 86.6756 -149.7086 31.234 149.4709 -86.9132 -179.8436 -61.6067 62.0092 -10.0486 117.2364 -127.7504 -81.7479 45.537 160.5503 133.9928 -98.7222 16.291 -0.1433 -149.6604 149.0146 -0.5025 29.6912 -90.1858 146.5462 -32.6279 -152.5049 84.2271 178.6401 58.7631 -64.5049 -20.5096 -140.1385 99.9289 51.6554 -67.9735 172.094 -164.9714 75.3997 -44.5328 -30.8614 -147.643 88.8616 32.7984 -83.9832 152.5214 -177.4185 65.7999 -57.6955 51.8279 -52.3474 179.6133 -66.1989 -170.3742 61.5865 169.7149 65.5396 -62.4997 69.3251 -172.2724 -51.0983 176.7959 -64.8017 56.3724 -56.6301 61.7723 -177.0536 164.2663 -76.9433 42.3533 56.8856 175.676 -65.0275 -69.7151 49.0753 168.3718 -51.6328 68.5829 -169.2562 54.4869 174.7027 -63.1365 -178.7002 -58.4844 63.6765 52.3421 169.802 -66.9411 -54.0186 63.4413 -173.3018 179.4216 -63.1185 60.1384 51.7615 -70.6837 173.5401 172.2841 49.8389 -65.9373 -68.8905 168.6643 52.8881 59.2106 179.3906 -60.7996 -60.5368 59.6432 179.4529 179.9825 -59.8375 59.9723 -175.6942 -55.0098 64.9898 -55.6243 65.0602 -174.9402 63.3514 -175.9641 -55.9645 40.2842 -81.0346 162.7541 -89.707 148.9743 32.763 159.3293 38.0106 -78.2008 10.0615 -171.1035 138.881 -42.284 -108.0787 70.7563 -64.5042 56.5249 173.1514 57.9251 178.9542 -64.4194 174.2276 -64.7433 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.17059999999992 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H 1S 2S 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 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 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 1.13250 0.85915 0.97688 0.85611 1.01447 1.33316 1.03645 0.25443 0.41792 0.28727 1.17413 0.81387 0.71817 0.54348 0.89086 0.88491 0.88555 -0.08348 -0.05874 -0.02765 1.17415 0.81386 0.72050 0.51514 0.87344 0.86966 0.91353 -0.21286 -0.04568 0.01688 1.17413 0.81409 0.72698 0.55772 0.90758 0.92390 0.86060 0.13948 0.19297 0.12298 1.17435 0.81390 0.72404 0.49993 0.87172 0.84871 0.85999 -0.09322 0.04179 -0.09355 1.17438 0.81402 0.72045 0.63920 0.86038 0.89249 0.84491 0.09433 0.20797 0.02663 1.17425 0.81409 0.71912 0.66591 0.86261 0.88613 0.93144 0.12997 0.13315 0.30831 1.17426 0.81413 0.72439 0.64105 0.91826 0.87876 0.88112 0.21919 0.14172 0.11126 1.17431 0.81388 0.72192 0.53474 0.86970 0.86125 0.86335 -0.01411 -0.00709 -0.09266 1.17419 0.81392 0.72246 0.65368 0.89081 0.88812 0.90871 0.10155 0.05250 0.09889 1.17427 0.81410 0.72209 0.65208 0.90048 0.87064 0.90102 0.17838 0.11413 0.16852 1.17424 0.81414 0.71980 0.65542 0.85484 0.91620 0.90926 0.06969 0.21438 0.20903 1.17421 0.81421 0.72409 0.71108 0.92818 0.91944 0.88184 0.25190 0.24244 0.15713 1.17420 0.81422 0.72366 0.71267 0.87578 0.91665 0.94009 0.16816 0.20709 0.26305 1.17423 0.81418 0.72516 0.71591 0.90571 0.92050 0.89403 0.21394 0.23933 0.18618 1.17423 0.81418 0.72433 0.71421 0.91296 0.91944 0.88863 0.24203 0.23171 0.17496 1.17464 0.81377 0.80167 0.47933 0.76825 0.95615 0.76297 0.11755 0.15282 0.11143 0.52564 0.17833 0.52349 0.21815 0.52188 0.24452 0.51838 0.26569 0.51836 0.27476 0.51959 0.24483 0.51333 0.22325 0.52009 0.26705 0.51855 0.27096 0.52003 0.24936 0.51836 0.27619 0.51605 0.27744 0.51478 0.25890 0.51801 0.25297 0.51613 0.27528 0.51629 0.28100 0.51482 0.22193 0.51638 0.25568 0.51564 0.27148 0.51619 0.26854 0.51596 0.26692 0.51753 0.26304 0.51611 0.25677 0.52058 0.29747 2.0290 0.0840 -1.7580 2.6860 -108.5944 -101.9624 -105.3341 -5.1558 3.8444 4.5600 -3.2974 3.3346 -0.0372 -5.1558 3.8444 4.5600 -0.2554 -16.5454 12.5307 4.9708 7.4446 -5.8730 -2.3791 -0.8717 -5.4028 -9.4910 -2191.9931 -1431.9632 -869.0609 -32.7158 -11.8966 -7.0845 19.6479 -10.9691 7.1925 -627.3839 -522.8573 -400.5534 20.1913 23.7345 -5.0873 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.17059999999992 AuxInfo=1/0/N:15,16,13,14,12,11,8,7,17,10,6,4,9,5,3,2,1/E:(1,2)(3,4)/CRV:9.3,17.1/rA:41O1CCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s5;s3s6;s4s6;s3;s2;s9;s10s11;s5;s5;s9;s9;s1s10;s4;s6;s7;s7;s8;s8;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.963039 0.000000 4.155135 1.561176 0.000000 3.095342 1.549955 1.549377 0.000000 3.798685 1.555132 2.511803 2.492147 0.000000 4.652858 2.325478 2.335666 2.313284 1.580203 0.000000 5.254164 2.486614 1.543962 2.453358 2.463271 1.561550 0.000000 3.961542 2.486770 2.481445 1.535815 2.457535 1.560780 2.399146 0.000000 4.847462 2.702398 1.533800 2.707029 3.901045 3.839271 2.715971 3.883293 0.000000 2.495132 1.522331 2.688050 2.689715 2.702293 3.817827 3.874592 3.875819 3.157444 0.000000 4.168393 2.911953 2.523772 3.133077 4.391934 4.767080 3.991737 4.605266 1.564100 2.582373 0.000000 3.650108 2.573392 2.955588 3.464704 3.905284 4.774109 4.314624 4.860226 2.597122 1.564703 1.545092 0.000000 4.952210 2.587500 3.302144 3.830520 1.548485 2.612425 3.014516 3.881055 4.399378 3.292623 4.926123 4.200711 0.000000 3.468746 2.586681 3.849294 3.285261 1.549455 2.612535 3.885001 3.000110 5.230239 3.294454 5.451887 4.781925 2.515084 0.000000 5.690239 3.901731 2.533575 3.298416 5.042466 4.573674 3.381144 4.281268 1.552317 4.488403 2.535708 3.933652 5.720381 6.311242 0.000000 6.061122 3.591902 2.531342 4.005920 4.454325 4.461368 3.111344 4.961576 1.555150 3.943928 2.550704 3.154256 4.419429 5.926812 2.524565 0.000000 1.252122 2.577939 3.781977 3.175923 3.643725 4.699844 5.024189 4.321666 4.232306 1.532659 3.352216 2.535298 4.506726 3.664157 5.292388 5.271655 0.000000 2.761340 2.310084 2.329850 1.091573 3.460025 3.376438 3.446618 2.309791 2.996106 2.944950 3.026857 3.544855 4.801103 4.015650 3.313386 4.482355 2.984158 0.000000 5.538148 3.366089 3.378033 3.359419 2.277739 1.101423 2.274606 2.278384 4.835072 4.811243 5.843352 5.810425 2.955757 2.962269 5.486044 5.293217 5.665474 4.385390 0.000000 5.964526 3.030662 2.231864 3.413466 2.799679 2.242092 1.103046 3.418403 3.067037 4.230003 4.359576 4.516839 2.738707 4.296869 3.899344 2.892527 5.566004 4.407070 2.673157 0.000000 5.960578 3.411545 2.215673 2.927904 3.458452 2.218875 1.107046 2.652965 3.082088 4.800514 4.508849 5.121683 4.076043 4.759505 3.220766 3.509604 5.839758 3.766399 2.673723 1.788448 0.000000 4.845689 3.414231 2.958338 2.210112 3.456258 2.221535 2.659546 1.106589 4.162455 4.803466 5.069274 5.596813 4.762172 4.061094 4.169690 5.241213 5.241338 2.752981 2.679178 3.717387 2.430307 0.000000 3.703702 3.014693 3.431170 2.217488 2.784441 2.246693 3.419525 1.102220 4.826565 4.211378 5.329021 5.411905 4.282765 2.710285 5.257500 5.951788 4.338491 2.720810 2.693907 4.365600 3.716040 1.791735 0.000000 3.050506 2.156049 3.444168 3.573549 2.753462 4.161229 4.357625 4.517195 3.981725 1.115989 3.482657 2.162326 2.902922 3.153987 5.422922 4.447124 2.090961 3.971010 5.013339 4.499862 5.391414 5.524327 4.759217 0.000000 3.657664 3.108687 2.850008 2.908486 4.655567 4.943197 4.374082 4.424738 2.198218 2.805668 1.109546 2.181892 5.476758 5.511289 2.684199 3.504720 3.080132 2.425589 6.040320 4.964827 4.783007 4.832671 5.024736 3.856833 0.000000 5.112575 3.988237 3.475465 4.198916 5.427680 5.775759 4.841418 5.650993 2.185449 3.533342 1.108084 2.180620 5.809162 6.523661 2.802832 2.710984 4.230735 4.022479 6.829815 5.085178 5.263649 6.028085 6.408757 4.313925 1.776224 0.000000 4.564151 2.988671 3.236685 4.102407 4.039182 4.949096 4.343340 5.353620 2.811321 2.188652 2.177975 1.105217 3.922123 5.063709 4.270029 2.781285 3.424289 4.396590 5.898656 4.267992 5.206993 6.087465 5.985699 2.340430 3.093401 2.540238 0.000000 3.774743 3.501708 4.009547 4.314491 4.815178 5.783462 5.407875 5.750935 3.547511 2.201691 2.187302 1.109368 5.101076 5.477783 4.720874 4.082954 2.585251 4.187911 6.821456 5.623485 6.196297 6.503471 6.189571 2.617550 2.548371 2.466754 1.774754 0.000000 4.818868 2.925966 3.923598 4.372920 2.199264 3.571586 3.963431 4.646864 4.839035 3.099894 5.045376 4.010776 1.107654 2.734250 6.282442 4.828103 4.229541 5.210224 3.981080 3.693640 5.057902 5.617316 4.927023 2.364895 5.618223 5.873932 3.670267 4.738534 0.000000 5.757195 3.540981 4.167244 4.602119 2.197417 2.908571 3.535096 4.311960 5.349642 4.342826 5.994200 5.307202 1.106797 2.775039 6.574536 5.298845 5.449245 5.620196 2.826110 3.173347 4.474261 5.118863 4.602344 3.901658 6.518572 6.879262 5.003582 6.196813 1.780010 0.000000 5.524999 2.815255 3.045500 3.997057 2.222430 2.874490 2.676704 4.203523 3.884466 3.517977 4.590584 4.026990 1.103453 3.503320 5.205974 3.584706 4.931693 4.972496 3.278744 2.072275 3.700774 4.934543 4.834631 3.259327 5.308024 5.347788 3.549534 5.005364 1.782563 1.789108 0.000000 4.486420 3.529902 4.593235 4.085470 2.200080 2.847574 4.281142 3.419843 6.049115 4.365229 6.437367 5.812653 2.845570 1.107085 7.063987 6.642879 4.763152 4.882350 2.764999 4.606731 5.061622 4.348527 3.028907 4.152546 6.524182 7.506028 6.004075 6.547044 3.194744 2.656206 3.866363 0.000000 3.433698 2.986707 4.433878 3.985676 2.198112 3.569725 4.657918 3.996154 5.650131 3.186716 5.631567 4.682221 2.673246 1.107112 6.879091 6.248634 3.452230 4.604032 3.953687 4.929303 5.626476 5.085912 3.715724 2.723072 5.747739 6.648236 4.904380 5.221296 2.422319 2.995544 3.708859 1.783392 0.000000 2.813209 2.746044 3.984761 3.003751 2.215112 2.932449 4.225266 2.712298 5.340866 3.400550 5.443330 4.921375 3.489253 1.101667 6.254369 6.287103 3.361211 3.503384 3.385046 4.861086 4.964550 3.745274 2.118283 3.521001 5.278878 6.541338 5.422527 5.529452 3.704903 3.832758 4.379651 1.796926 1.774666 0.000000 5.238294 3.950824 2.787582 2.991169 5.153989 4.642756 3.742950 3.976638 2.204383 4.539749 2.788791 4.190808 6.088530 6.231381 1.105559 3.501276 5.046053 2.705813 5.578152 4.491986 3.534826 3.788070 4.831446 5.580118 2.475442 3.196638 4.767963 4.877301 6.640436 6.936236 5.753437 7.006257 6.845720 5.982884 0.000000 6.400334 4.783669 3.502042 4.306661 6.002278 5.637164 4.382241 5.374154 2.204336 5.125889 2.780556 4.265267 6.560285 7.282716 1.107113 2.771900 5.892985 4.198053 6.550068 4.753855 4.223997 5.260620 6.328994 6.038428 2.988567 2.592610 4.534696 4.890115 7.034324 7.454997 5.960370 8.077737 7.768022 7.236666 1.791726 0.000000 6.408779 4.331872 2.802545 3.659818 5.198750 4.436022 3.115184 4.279681 2.206373 5.183190 3.513569 4.781352 5.814445 6.535373 1.105937 2.776023 6.090959 3.880574 5.190427 3.575643 2.640128 3.964680 5.328646 6.043054 3.727618 3.807213 4.981558 5.665722 6.529240 6.532970 5.232703 7.147313 7.216510 6.544935 1.787867 1.787889 0.000000 6.704797 4.509108 3.496854 4.870370 5.493983 5.546546 4.185859 5.940072 2.202807 4.610370 2.761754 3.499494 5.425815 6.926538 2.797594 1.106724 5.834755 5.174022 6.392805 3.969034 4.476684 6.169206 6.921852 5.122878 3.728071 2.455151 3.094577 4.214466 5.721742 6.326687 4.574070 7.690736 7.178101 7.245637 3.811882 2.587108 3.166840 0.000000 5.936295 3.399880 2.768312 4.223752 4.082568 4.408041 3.264982 5.141818 2.220612 3.582344 2.860759 2.879638 3.735324 5.519438 3.507869 1.105608 5.038673 4.813853 5.195217 2.823572 3.934006 5.610656 6.046032 3.822490 3.904685 3.117123 2.190369 3.810292 3.993607 4.632339 2.854659 6.222644 5.692592 6.029199 4.381470 3.813647 3.783852 1.791240 0.000000 6.772115 4.090431 2.828515 4.341440 4.675548 4.366001 2.857950 5.001602 2.204122 4.745583 3.520042 4.171231 4.582397 6.212400 2.738758 1.105228 6.099513 4.942745 5.033823 2.474170 3.015482 5.116782 6.058785 5.213748 4.357410 3.718878 3.786503 5.149904 5.183047 5.291680 3.659253 6.781811 6.663406 6.622571 3.768291 3.071082 2.528361 1.786226 1.782730 0.000000 2.060804 3.556715 4.657303 4.206891 4.643101 5.769217 5.978297 5.429010 4.828360 2.227693 3.657251 2.692854 5.307374 4.647400 5.887902 5.754415 1.125789 3.906612 6.740683 6.435992 6.801933 6.319817 5.454451 2.542818 3.408725 4.308285 3.549016 2.260080 4.859632 6.276795 5.666982 5.734512 4.255000 4.392571 5.675692 6.320649 6.786796 6.148374 5.475798 6.691901 0.000000 0.6350000 0.5054321 0.3973872 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= 216 216 216 216 216 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 11325 NPrTT= 56374 LenC2= 10854 LenP2D= 36525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 9.83D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 216 216 216 216 216 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -697.879575471608 -698.035758258467 -0.156182786859 -698.224623195604 -0.188864937137 -697.445427074333 0.779196121271 -698.222094390640 -0.776667316307 -698.314221447925 -0.092127057285 -698.314429507266 -0.000208059340 -698.314556947680 -0.000127440414 -698.314559025744 -0.000002078064 -698.314609024413 -0.000049998669 -698.314609852453 -0.000000828040 -698.314609640482 0.000000211970 -698.314609909998 -0.000000269516 -698.314609919135 -0.000000009137 -698.314609919441 -0.000000000306 -698.314609919450 -0.000000000009 -698.314609919459 -0.000000000009 -698.314609919 17 6.956828859920e+02 -4.397620139116e+03 1.616401268564e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339696. IVT= 163820 IEndB= 163820 NGot= 402653184 MDV= 117565109 LenX= 117565109 LenY= 117517144 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.98285450e-01 3.30533865e-02 -6.91652434e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 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 -0.028763725 0.003578994 0.031737754 -0.013960811 -0.007604832 -0.013788844 0.028852958 0.008858277 -0.011684729 -0.004732513 -0.003826528 0.027416984 -0.000448261 0.010004271 0.007756771 0.000530046 0.004709248 0.002385277 -0.012014917 -0.000275677 -0.002473407 -0.005671831 0.003911960 -0.007925808 0.011658853 -0.002654865 0.001526823 0.012506161 -0.004492268 0.000969434 -0.004246217 -0.000171586 -0.000846989 0.008746713 0.001179299 -0.007696984 0.001658067 -0.000857497 -0.000946500 -0.003300779 0.002681275 0.001408411 0.000142203 0.000511296 0.002046570 -0.000949645 0.001149913 -0.001763419 0.004057516 -0.007382884 -0.018049467 0.003709799 -0.013055304 0.005786129 -0.004972704 0.005188988 -0.002463555 0.001899592 0.003593219 -0.005822295 0.002294673 0.005431662 0.003671328 0.001689349 0.005839077 0.004392752 -0.006424543 -0.000694298 0.002983989 -0.007368319 -0.000119553 -0.007875432 -0.001194161 -0.001233728 0.008199382 0.006343558 -0.000232315 -0.001285249 0.002324652 0.002350385 -0.005743911 -0.001632481 -0.008236395 -0.000183222 -0.004426327 -0.005211022 -0.003490846 -0.004045305 0.005176367 -0.002404900 0.007003890 0.003108631 -0.000552601 -0.005280512 0.005492566 -0.003166110 -0.001541035 -0.005018652 -0.004303734 0.002071980 -0.002226928 0.005235646 -0.002691153 -0.002958569 0.005431886 0.006748654 -0.002382802 -0.001042970 0.000750811 0.006684806 -0.000316879 0.005872621 -0.003587076 -0.000669796 -0.003926555 -0.001772093 -0.005993152 0.000432593 0.005914134 0.001257976 0.008297107 -0.011369496 -0.001716315 0.031737754 0.007603269 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -698.327665325994 -698.327691622655 -0.000026296661 -698.327691631120 -0.000000008465 -698.327691772527 -0.000000141407 -698.327691779641 -0.000000007114 -698.327691780805 -0.000000001163 -698.327691780804 0.000000000000 -698.327691780845 -0.000000000040 -698.327691781 8 6.946105240290e+02 -4.352700165855e+03 1.594591763630e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339696. IVT= 163820 IEndB= 163820 NGot= 402653184 MDV= 117565109 LenX= 117565109 LenY= 117517144 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.765228 -9.984488 -9.917648 -9.912553 -9.905418 -9.904073 -9.899132 -9.898135 -9.894293 -9.893567 -9.888363 -9.885591 -9.882634 -9.880168 -9.878236 -9.876856 -9.869425 -0.956516 -0.832239 -0.749856 -0.719836 -0.696188 -0.663189 -0.637914 -0.629779 -0.611512 -0.599255 -0.567873 -0.554024 -0.528288 -0.515387 -0.488114 -0.459086 -0.443059 -0.429953 -0.418692 -0.408628 -0.398756 -0.395949 -0.387457 -0.380808 -0.375537 -0.367765 -0.351461 -0.347856 -0.344059 -0.333880 -0.333418 -0.328479 -0.324644 -0.314251 -0.312444 -0.305901 -0.304140 -0.294351 -0.290736 -0.281757 -0.278184 -0.268091 -0.259419 -0.251914 -0.217616 -0.212721 -0.197158 -0.073878 0.068397 0.075566 0.078760 0.082225 0.093769 0.103195 0.105331 0.106882 0.110425 0.117570 0.123288 0.128480 0.129692 0.133594 0.140871 0.141722 0.146042 0.150493 0.155234 0.161058 0.162645 0.166029 0.175547 0.181870 0.186470 0.187870 0.189653 0.195795 0.198270 0.203688 0.205712 0.211822 0.219355 0.224495 0.227748 0.233571 0.240353 0.245629 0.250389 0.255770 0.262093 0.271816 0.286480 0.293858 0.302173 0.306890 0.313939 0.322406 0.330120 0.339557 0.341025 0.346429 0.353792 0.361099 0.363314 0.369885 0.377436 0.381327 0.401735 0.402849 0.413355 0.425533 0.429069 0.437973 0.448974 0.453521 0.465522 0.468371 0.483505 0.494316 0.499590 0.504819 0.515113 0.519007 0.527263 0.532192 0.546361 0.563495 0.585803 0.593546 0.602662 0.617822 0.622617 0.643221 0.679681 0.700355 0.736630 0.743248 0.771953 0.784873 0.804838 0.810214 0.868117 0.876317 0.893894 0.907610 0.917333 0.928860 0.940078 0.954035 0.964606 0.981928 0.988522 1.016065 1.031514 1.049247 1.055283 1.075364 1.088358 1.100260 1.107864 1.124337 1.126379 1.135745 1.160062 1.167281 1.174932 1.181299 1.189158 1.197817 1.215143 1.230158 1.241191 1.269049 1.273959 1.280907 1.315057 1.331308 1.340826 1.376898 1.401643 1.411079 1.448684 1.486218 1.504574 1.716716 22.435911 22.488904 22.555564 22.595663 22.615248 22.636838 22.651003 22.664380 22.668671 22.679613 22.686284 22.704263 22.709602 22.722155 22.755836 22.763021 41.534272 29.116903 15.955644 15.955964 15.959658 15.959310 15.957569 15.955431 15.955767 15.958031 15.957111 15.956057 15.956393 15.956954 15.956065 15.956048 15.956079 15.955924 2.686422 1.301343 1.318074 1.408730 1.398637 1.456581 1.403636 1.406446 1.333257 1.418069 1.403904 1.478935 1.378218 1.357646 1.237906 1.295367 1.134839 1.231240 1.106645 1.076292 1.307745 1.095746 1.077701 1.089701 1.128307 1.703010 1.102019 1.348453 1.116192 1.092765 1.213523 1.158542 1.242312 1.163694 1.157826 1.206382 1.395709 1.290435 1.274237 1.371746 1.313928 1.347735 1.364376 1.394434 1.664861 1.438256 1.988532 1.985656 1.096759 1.156357 1.183537 1.274123 1.189645 1.140935 1.133100 1.198424 1.026850 1.127672 1.261811 1.162933 1.301557 1.173606 1.198739 1.086219 1.199520 1.236428 1.083224 1.341918 1.086308 1.324079 1.286126 1.120180 1.193132 1.113668 1.037129 1.158461 1.189706 1.110786 1.312141 1.193424 1.401336 1.282018 1.447715 1.397270 1.512220 1.394303 1.558142 1.531087 1.560948 1.346889 1.516960 1.589633 1.591879 1.639507 1.687882 2.249519 1.484136 1.261785 1.627764 1.802866 1.784070 1.696997 1.550389 1.672052 1.562225 1.742923 2.233840 2.212885 2.297238 2.427648 2.152984 2.415448 2.512704 1.976519 2.275859 2.186843 2.449916 2.751115 2.326244 2.327839 2.373092 2.262669 2.160248 2.574784 2.083831 1.811714 1.960521 2.114689 1.908983 2.138660 1.942645 2.095913 1.899668 2.056470 2.138140 2.136345 2.093757 2.398905 2.601989 2.374861 2.408723 2.739596 2.417211 2.916756 2.733014 2.867732 2.780253 2.839400 2.993367 2.911051 3.053977 2.987579 2.921046 2.888964 2.872450 2.970496 3.027505 2.661371 2.827619 2.714874 2.748106 2.857995 2.700466 2.670337 2.750223 2.694756 2.717764 2.711308 2.747095 2.921455 2.971842 2.729582 2.796530 2.806366 2.786403 3.176608 2.772316 2.938859 3.258375 3.036981 2.916064 3.093658 3.103756 4.992828 57.424769 57.401504 57.409900 57.410803 57.404762 57.413236 57.399366 57.413553 57.399872 57.399917 57.387917 57.387310 57.378075 57.392331 57.392279 57.387880 105.844446 6.946105240290D+02 PT4880.800S 2017-07-25T02:24:32.000+02:00 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 O 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 -0.168351 0.258900 0.361375 -0.420429 0.352339 -0.274747 -0.624963 -0.504145 0.274689 -0.304830 -0.495690 -0.536972 -0.804524 -0.795570 -0.789154 -0.796688 -0.138591 0.296032 0.258367 0.233600 0.215932 0.206879 0.235579 0.263414 0.212860 0.210499 0.230617 0.205457 0.206510 0.226322 0.229021 0.208592 0.202707 0.263256 0.227943 0.212884 0.215269 0.217118 0.219428 0.227118 0.181949 0.00000 -9.90407 -9.89913 -9.89814 -9.89429 -9.89357 -9.88836 -9.88559 -9.88263 -9.88017 -9.87824 -9.87686 -9.86942 -0.95652 -0.83224 -0.74986 -0.71984 -0.69619 -0.66319 -0.63791 -0.62978 -0.61151 -0.59926 -0.56787 -0.55402 -0.52829 -0.51539 -0.48811 -0.45909 -0.44306 -0.42995 -0.41869 -0.40863 -0.39876 -0.39595 -0.38746 -0.38081 -0.37554 -0.36776 -0.35146 -0.34786 -0.34406 -0.33388 -0.33342 -0.32848 -0.32464 -0.31425 -0.31244 -0.30590 -0.30414 -0.29435 -0.29074 -0.28176 -0.27818 -0.26809 -0.25942 -0.25191 -0.21762 -0.21272 -0.19716 -0.07388 0.06840 0.07557 0.07876 0.08223 0.09377 0.10320 0.10533 0.10688 0.11043 0.11757 0.12329 0.12848 0.12969 0.13359 0.14087 0.14172 0.14604 0.15049 0.15523 0.16106 0.16265 0.16603 0.17555 0.18187 0.18647 0.18787 0.18965 0.19580 0.19827 0.20369 0.20571 0.21182 0.21936 0.22450 0.22775 0.23357 0.24035 0.24563 0.25039 0.25577 0.26209 0.27182 0.28648 0.29386 0.30217 0.30689 0.31394 0.32241 0.33012 0.33956 0.34102 0.34643 0.35379 0.36110 0.36331 0.36989 0.37744 0.38133 0.40174 0.40285 0.41336 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 1.13256 0.85911 0.98024 0.86370 0.98066 1.35098 1.02809 0.29524 0.43813 0.25386 1.17424 0.81391 0.71373 0.58258 0.87142 0.86933 0.87364 -0.05755 -0.05901 -0.01827 1.17428 0.81392 0.71799 0.55125 0.85611 0.85313 0.89331 -0.20131 -0.04139 0.03962 1.17425 0.81413 0.72539 0.58853 0.88561 0.90793 0.84349 0.14255 0.17201 0.11369 1.17440 0.81392 0.72287 0.50876 0.86112 0.84479 0.85552 -0.09340 0.04394 -0.08710 1.17438 0.81403 0.72030 0.63593 0.86062 0.88881 0.84675 0.09883 0.19889 0.02477 1.17428 0.81411 0.71843 0.67372 0.85909 0.87850 0.92358 0.13312 0.13934 0.29899 1.17430 0.81416 0.72329 0.64864 0.91054 0.87136 0.87643 0.21091 0.14371 0.11163 1.17437 0.81390 0.72070 0.55528 0.85821 0.85462 0.85783 -0.00113 0.00269 -0.08345 1.17428 0.81394 0.71829 0.69227 0.87258 0.87451 0.89712 0.08947 0.06745 0.09964 1.17431 0.81412 0.72127 0.66240 0.89519 0.86362 0.89379 0.17390 0.11221 0.16413 1.17430 0.81415 0.72002 0.66764 0.83674 0.91216 0.90270 0.07073 0.20605 0.19914 1.17425 0.81423 0.72257 0.71976 0.92268 0.91097 0.87432 0.25317 0.23341 0.15850 1.17423 0.81424 0.72159 0.72597 0.86988 0.91136 0.93099 0.16700 0.22035 0.25128 1.17427 0.81421 0.72377 0.72431 0.89820 0.91486 0.88814 0.20935 0.23542 0.18492 1.17426 0.81422 0.72291 0.72159 0.90646 0.91424 0.88165 0.23679 0.23122 0.17221 1.17473 0.81383 0.79908 0.49184 0.71087 0.95410 0.78268 0.14260 0.15215 0.09474 0.51573 0.21234 0.51825 0.23446 0.51727 0.25846 0.51366 0.27523 0.51365 0.28347 0.51527 0.25584 0.50617 0.25642 0.51463 0.27398 0.51408 0.28232 0.51572 0.25690 0.51295 0.28722 0.51189 0.28844 0.51047 0.27110 0.51392 0.25886 0.51104 0.27806 0.51194 0.28852 0.51123 0.23232 0.51188 0.26239 0.51103 0.28118 0.51168 0.27633 0.51144 0.27605 0.51308 0.27071 0.51230 0.26457 0.51119 0.32557 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 O 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 -0.182577 0.235977 0.343105 -0.367581 0.355196 -0.263304 -0.613163 -0.484941 0.246982 -0.299551 -0.474934 -0.503633 -0.783871 -0.786897 -0.767448 -0.775553 -0.116607 0.271932 0.247295 0.224265 0.211105 0.202881 0.228887 0.237416 0.211386 0.203603 0.227380 0.199831 0.199675 0.218428 0.227225 0.210901 0.199546 0.256442 0.225737 0.207785 0.211994 0.212508 0.216207 0.223128 0.163244 0.00000 7.11554641e-01 1.55023107e-01 -8.59040453e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8086 0.3940 -2.1835 2.8625 -107.3449 -103.0423 -106.7506 -5.4035 4.0955 5.9408 -1.6323 2.6703 -1.0380 -5.4035 4.0955 5.9408 -5.6222 -9.2059 7.4245 4.8058 7.4666 -6.6925 -1.9530 2.2836 -11.4543 -11.1099 -2232.0449 -1525.8926 -898.2216 -24.9085 -11.4491 -6.9032 44.2930 -9.5111 17.4434 -647.3247 -537.1359 -426.4238 22.2960 28.4173 -7.6624 0 -698.3276918 8.187E-9 3.474E-5 -1.2135714,1.9853325,-0.7717611,-4.0173458,3.0448729,4.4168282 C01 [X(C16H24O1)] 0.7115546 0.1550231 -0.8590405 @ 0.000127361 -0.000043421 -0.000155275 -0.000059103 -0.000021387 -0.000040981 0.000072400 0.000076603 0.000006766 -0.000055204 -0.000006380 0.000053480 0.000013926 -0.000054728 0.000049575 0.000008911 -0.000017882 0.000004630 -0.000060202 -0.000061744 0.000002536 0.000019644 -0.000005724 -0.000068062 -0.000088426 -0.000014016 0.000004054 0.000042222 0.000004446 0.000039995 0.000017563 0.000000169 -0.000033454 -0.000055332 0.000022344 0.000031696 0.000000993 0.000033309 -0.000046896 0.000014143 0.000014739 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0.000056217 0.000027202 208.17059999999992 AuxInfo=1/0/N:15,16,13,14,12,11,8,7,17,10,6,4,9,5,3,2,1/E:(1,2)(3,4)/CRV:9.3,17.1/rA:41O1CCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s5;s3s6;s4s6;s3;s2;s9;s10s11;s5;s5;s9;s9;s1s10;s4;s6;s7;s7;s8;s8;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000100940 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H24O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.17059999999992 0 1 AuxInfo=1/0/N:15,16,13,14,12,11,8,7,17,10,6,4,9,5,3,2,1/E:(1,2)(3,4)/CRV:9.3,17.1/rA:41O1CCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s5;s3s6;s4s6;s3;s2;s9;s10s11;s5;s5;s9;s9;s1s10;s4;s6;s7;s7;s8;s8;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6059.inp" -scrdir="/scratch/" chk=000100940-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000100940 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 16 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 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 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 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 (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| 0.000308 0.000080 0.033942 0.007336 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.489377e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1365.1702073468 218 504 218 64 64 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 41 41 41 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 0 208.17059999999992 AuxInfo=1/0/N:15,16,13,14,12,11,8,7,17,10,6,4,9,5,3,2,1/E:(1,2)(3,4)/CRV:9.3,17.1/rA:41O1CCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s5;s3s6;s4s6;s3;s2;s9;s10s11;s5;s5;s9;s9;s1s10;s4;s6;s7;s7;s8;s8;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.963040 0.000000 4.155135 1.561176 0.000000 3.095342 1.549954 1.549377 0.000000 3.798685 1.555131 2.511802 2.492147 0.000000 4.652858 2.325477 2.335666 2.313284 1.580203 0.000000 5.254164 2.486613 1.543962 2.453359 2.463271 1.561550 0.000000 3.961542 2.486769 2.481445 1.535815 2.457536 1.560780 2.399146 0.000000 4.847462 2.702398 1.533800 2.707029 3.901045 3.839270 2.715971 3.883293 0.000000 2.495132 1.522332 2.688050 2.689716 2.702293 3.817827 3.874593 3.875820 3.157444 0.000000 4.168393 2.911953 2.523771 3.133077 4.391933 4.767079 3.991737 4.605266 1.564100 2.582372 0.000000 3.650108 2.573392 2.955588 3.464704 3.905284 4.774108 4.314625 4.860226 2.597122 1.564702 1.545092 0.000000 4.952210 2.587500 3.302144 3.830520 1.548485 2.612424 3.014516 3.881055 4.399378 3.292623 4.926123 4.200711 0.000000 3.468746 2.586681 3.849293 3.285260 1.549455 2.612534 3.885001 3.000110 5.230239 3.294454 5.451886 4.781924 2.515084 0.000000 5.690239 3.901731 2.533575 3.298417 5.042465 4.573674 3.381144 4.281268 1.552316 4.488403 2.535708 3.933652 5.720381 6.311241 0.000000 6.061122 3.591902 2.531343 4.005921 4.454324 4.461367 3.111345 4.961576 1.555150 3.943928 2.550705 3.154256 4.419429 5.926812 2.524565 0.000000 1.252121 2.577940 3.781976 3.175923 3.643725 4.699843 5.024189 4.321666 4.232306 1.532659 3.352215 2.535298 4.506726 3.664157 5.292388 5.271656 0.000000 2.761339 2.310084 2.329850 1.091573 3.460024 3.376437 3.446618 2.309791 2.996107 2.944950 3.026857 3.544856 4.801103 4.015649 3.313387 4.482356 2.984158 0.000000 5.538148 3.366089 3.378034 3.359419 2.277740 1.101424 2.274606 2.278384 4.835072 4.811244 5.843353 5.810425 2.955758 2.962269 5.486044 5.293217 5.665475 4.385391 0.000000 5.964526 3.030662 2.231864 3.413466 2.799679 2.242092 1.103045 3.418403 3.067038 4.230004 4.359577 4.516839 2.738707 4.296868 3.899344 2.892527 5.566005 4.407070 2.673157 0.000000 5.960578 3.411544 2.215673 2.927904 3.458452 2.218875 1.107046 2.652965 3.082088 4.800514 4.508849 5.121683 4.076043 4.759505 3.220766 3.509603 5.839758 3.766399 2.673724 1.788448 0.000000 4.845688 3.414230 2.958338 2.210112 3.456258 2.221535 2.659547 1.106589 4.162455 4.803467 5.069274 5.596813 4.762172 4.061094 4.169690 5.241214 5.241338 2.752980 2.679179 3.717387 2.430308 0.000000 3.703702 3.014692 3.431170 2.217488 2.784441 2.246693 3.419525 1.102220 4.826565 4.211379 5.329021 5.411905 4.282765 2.710285 5.257500 5.951788 4.338491 2.720810 2.693907 4.365599 3.716040 1.791734 0.000000 3.050506 2.156050 3.444168 3.573550 2.753461 4.161229 4.357625 4.517195 3.981725 1.115989 3.482657 2.162326 2.902922 3.153987 5.422922 4.447124 2.090961 3.971010 5.013339 4.499862 5.391414 5.524327 4.759218 0.000000 3.657664 3.108687 2.850007 2.908486 4.655567 4.943197 4.374082 4.424738 2.198218 2.805668 1.109546 2.181892 5.476758 5.511289 2.684199 3.504720 3.080132 2.425590 6.040320 4.964827 4.783007 4.832671 5.024736 3.856834 0.000000 5.112575 3.988237 3.475465 4.198917 5.427680 5.775759 4.841418 5.650993 2.185449 3.533342 1.108084 2.180620 5.809162 6.523661 2.802831 2.710985 4.230736 4.022479 6.829815 5.085178 5.263649 6.028086 6.408757 4.313925 1.776224 0.000000 4.564151 2.988671 3.236685 4.102407 4.039181 4.949095 4.343341 5.353620 2.811322 2.188651 2.177975 1.105217 3.922123 5.063708 4.270029 2.781286 3.424289 4.396590 5.898656 4.267993 5.206993 6.087466 5.985699 2.340429 3.093402 2.540239 0.000000 3.774743 3.501708 4.009547 4.314491 4.815177 5.783461 5.407875 5.750935 3.547512 2.201690 2.187302 1.109368 5.101075 5.477782 4.720874 4.082955 2.585251 4.187912 6.821456 5.623485 6.196296 6.503471 6.189571 2.617550 2.548372 2.466755 1.774754 0.000000 4.818868 2.925967 3.923598 4.372920 2.199264 3.571585 3.963432 4.646864 4.839035 3.099895 5.045377 4.010776 1.107654 2.734250 6.282442 4.828103 4.229542 5.210225 3.981080 3.693640 5.057902 5.617316 4.927023 2.364895 5.618224 5.873933 3.670267 4.738534 0.000000 5.757194 3.540981 4.167244 4.602119 2.197417 2.908571 3.535096 4.311960 5.349642 4.342826 5.994200 5.307202 1.106797 2.775038 6.574536 5.298845 5.449244 5.620195 2.826110 3.173347 4.474262 5.118863 4.602344 3.901658 6.518572 6.879263 5.003582 6.196812 1.780009 0.000000 5.524999 2.815255 3.045500 3.997057 2.222430 2.874490 2.676704 4.203524 3.884466 3.517977 4.590583 4.026990 1.103454 3.503321 5.205973 3.584705 4.931693 4.972497 3.278744 2.072275 3.700774 4.934543 4.834632 3.259327 5.308024 5.347788 3.549534 5.005363 1.782563 1.789109 0.000000 4.486420 3.529903 4.593235 4.085471 2.200081 2.847574 4.281142 3.419844 6.049116 4.365230 6.437366 5.812653 2.845570 1.107086 7.063987 6.642879 4.763152 4.882350 2.765000 4.606731 5.061622 4.348527 3.028908 4.152546 6.524183 7.506029 6.004075 6.547044 3.194743 2.656205 3.866363 0.000000 3.433698 2.986707 4.433878 3.985676 2.198112 3.569724 4.657917 3.996155 5.650132 3.186716 5.631567 4.682222 2.673245 1.107112 6.879091 6.248634 3.452231 4.604032 3.953686 4.929302 5.626476 5.085912 3.715724 2.723073 5.747740 6.648237 4.904380 5.221296 2.422319 2.995543 3.708859 1.783391 0.000000 2.813209 2.746044 3.984760 3.003750 2.215113 2.932449 4.225265 2.712299 5.340866 3.400551 5.443330 4.921375 3.489253 1.101667 6.254369 6.287102 3.361211 3.503384 3.385046 4.861086 4.964550 3.745274 2.118284 3.521001 5.278878 6.541338 5.422526 5.529451 3.704904 3.832757 4.379651 1.796926 1.774666 0.000000 5.238294 3.950823 2.787582 2.991169 5.153989 4.642756 3.742950 3.976638 2.204383 4.539749 2.788791 4.190809 6.088530 6.231381 1.105560 3.501276 5.046053 2.705814 5.578153 4.491986 3.534825 3.788070 4.831446 5.580119 2.475442 3.196638 4.767964 4.877302 6.640436 6.936236 5.753437 7.006258 6.845720 5.982884 0.000000 6.400333 4.783669 3.502042 4.306661 6.002278 5.637164 4.382241 5.374154 2.204335 5.125889 2.780556 4.265267 6.560285 7.282715 1.107113 2.771900 5.892985 4.198054 6.550068 4.753855 4.223997 5.260621 6.328994 6.038428 2.988566 2.592609 4.534696 4.890116 7.034325 7.454997 5.960370 8.077737 7.768022 7.236666 1.791727 0.000000 6.408778 4.331871 2.802544 3.659818 5.198749 4.436022 3.115184 4.279680 2.206372 5.183190 3.513568 4.781351 5.814444 6.535372 1.105936 2.776023 6.090958 3.880573 5.190427 3.575643 2.640127 3.964680 5.328646 6.043053 3.727617 3.807212 4.981558 5.665721 6.529240 6.532970 5.232702 7.147313 7.216509 6.544934 1.787867 1.787889 0.000000 6.704797 4.509108 3.496855 4.870370 5.493983 5.546545 4.185859 5.940072 2.202807 4.610370 2.761755 3.499494 5.425816 6.926538 2.797594 1.106724 5.834755 5.174023 6.392806 3.969034 4.476684 6.169207 6.921852 5.122878 3.728072 2.455152 3.094578 4.214466 5.721742 6.326687 4.574070 7.690736 7.178102 7.245637 3.811883 2.587108 3.166839 0.000000 5.936295 3.399881 2.768313 4.223753 4.082568 4.408041 3.264983 5.141819 2.220612 3.582344 2.860759 2.879639 3.735324 5.519438 3.507869 1.105608 5.038673 4.813854 5.195218 2.823573 3.934007 5.610656 6.046033 3.822490 3.904686 3.117123 2.190369 3.810292 3.993608 4.632340 2.854659 6.222645 5.692592 6.029199 4.381470 3.813646 3.783852 1.791240 0.000000 6.772115 4.090430 2.828516 4.341440 4.675548 4.366001 2.857950 5.001602 2.204121 4.745584 3.520043 4.171231 4.582398 6.212400 2.738757 1.105228 6.099514 4.942746 5.033823 2.474171 3.015482 5.116782 6.058785 5.213749 4.357410 3.718878 3.786504 5.149905 5.183048 5.291680 3.659254 6.781811 6.663406 6.622571 3.768291 3.071082 2.528360 1.786225 1.782730 0.000000 2.060804 3.556716 4.657303 4.206890 4.643101 5.769216 5.978297 5.429010 4.828360 2.227693 3.657250 2.692854 5.307374 4.647399 5.887902 5.754415 1.125789 3.906612 6.740683 6.435992 6.801932 6.319817 5.454451 2.542818 3.408725 4.308285 3.549016 2.260080 4.859633 6.276795 5.666981 5.734512 4.255001 4.392571 5.675692 6.320649 6.786795 6.148375 5.475798 6.691902 0.000000 C16H24O 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 0 208.17059999999992 AuxInfo=1/0/N:15,16,13,14,12,11,8,7,17,10,6,4,9,5,3,2,1/E:(1,2)(3,4)/CRV:9.3,17.1/rA:41O1CCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s5;s3s6;s4s6;s3;s2;s9;s10s11;s5;s5;s9;s9;s1s10;s4;s6;s7;s7;s8;s8;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6350000 0.5054321 0.3973872 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= 11325 NPrTT= 56374 LenC2= 10854 LenP2D= 36525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 9.83D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 216 216 216 216 216 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -697.916163793148 -698.061716823427 -0.145553030280 -698.215273588786 -0.153556765358 -697.189241324198 1.026032264587 -698.201803229760 -1.012561905562 -698.327438958849 -0.125635729089 -698.327431227600 0.000007731250 -698.327583596388 -0.000152368788 -698.327587073221 -0.000003476834 -698.327731261534 -0.000144188312 -698.327731999429 -0.000000737895 -698.327731646325 0.000000353104 -698.327732127139 -0.000000480814 -698.327732140477 -0.000000013338 -698.327732140995 -0.000000000518 -698.327732141000 -0.000000000005 -698.327732141044 -0.000000000044 -698.327732141 17 6.946103375528e+02 -4.352699929904e+03 1.594591652863e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340064. IVT= 164188 IEndB= 164188 NGot= 939524096 MDV= 654435653 LenX= 654435653 LenY= 654387688 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290187727. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 9.86D-15 1.00D-09 XBig12= 1.63D+02 2.75D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 9.86D-15 1.00D-09 XBig12= 2.89D+01 1.04D+00. 123 vectors produced by pass 2 Test12= 9.86D-15 1.00D-09 XBig12= 5.38D-02 1.48D-02. 123 vectors produced by pass 3 Test12= 9.86D-15 1.00D-09 XBig12= 1.51D-05 2.19D-04. 57 vectors produced by pass 4 Test12= 9.86D-15 1.00D-09 XBig12= 1.28D-09 3.38D-06. 3 vectors produced by pass 5 Test12= 9.86D-15 1.00D-09 XBig12= 1.10D-13 5.17D-08. 1 vectors produced by pass 6 Test12= 9.86D-15 1.00D-09 XBig12= 2.31D-16 1.31D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 553 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.494 -1.132 157.408 2.797 3.358 148.080 268.422 -5.940 259.774 16.652 3.342 275.631 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4043.500S 2017-07-25T02:41:46.000+02:00 -18.76523 -9.98449 -9.91765 -9.91255 -9.90542 -9.90407 -9.89914 -9.89814 -9.89430 -9.89356 -9.88837 -9.88560 -9.88264 -9.88016 -9.87823 -9.87686 -9.86943 -0.95652 -0.83224 -0.74986 -0.71984 -0.69619 -0.66319 -0.63791 -0.62978 -0.61151 -0.59926 -0.56787 -0.55402 -0.52829 -0.51539 -0.48812 -0.45909 -0.44306 -0.42995 -0.41869 -0.40863 -0.39876 -0.39595 -0.38746 -0.38081 -0.37554 -0.36777 -0.35146 -0.34786 -0.34406 -0.33388 -0.33342 -0.32848 -0.32464 -0.31425 -0.31244 -0.30590 -0.30414 -0.29435 -0.29074 -0.28176 -0.27818 -0.26809 -0.25942 -0.25192 -0.21762 -0.21272 -0.19716 -0.07388 0.06840 0.07557 0.07876 0.08222 0.09377 0.10319 0.10533 0.10687 0.11042 0.11757 0.12328 0.12848 0.12969 0.13358 0.14087 0.14172 0.14603 0.15050 0.15523 0.16106 0.16264 0.16603 0.17555 0.18186 0.18647 0.18786 0.18965 0.19579 0.19826 0.20369 0.20571 0.21182 0.21935 0.22450 0.22775 0.23357 0.24035 0.24563 0.25039 0.25577 0.26209 0.27181 0.28648 0.29386 0.30217 0.30689 0.31394 0.32240 0.33012 0.33953 0.34103 0.34643 0.35379 0.36110 0.36331 0.36988 0.37745 0.38132 0.40174 0.40285 0.41335 0.42553 0.42907 0.43797 0.44897 0.45353 0.46552 0.46837 0.48350 0.49432 0.49960 0.50481 0.51511 0.51900 0.52725 0.53219 0.54635 0.56347 0.58581 0.59353 0.60266 0.61781 0.62260 0.64322 0.67965 0.70035 0.73661 0.74324 0.77196 0.78487 0.80484 0.81020 0.86812 0.87630 0.89389 0.90761 0.91733 0.92886 0.94008 0.95404 0.96460 0.98193 0.98852 1.01606 1.03151 1.04924 1.05528 1.07535 1.08836 1.10026 1.10786 1.12434 1.12638 1.13574 1.16006 1.16728 1.17493 1.18130 1.18916 1.19782 1.21514 1.23015 1.24118 1.26905 1.27396 1.28090 1.31506 1.33131 1.34083 1.37689 1.40163 1.41108 1.44868 1.48622 1.50457 1.71669 22.43591 22.48890 22.55556 22.59566 22.61525 22.63683 22.65100 22.66438 22.66867 22.67962 22.68628 22.70426 22.70960 22.72215 22.75583 22.76302 41.53427 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 O 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 -0.182551 0.236066 0.342434 -0.367295 0.355126 -0.263379 -0.612884 -0.484934 0.247150 -0.299571 -0.474618 -0.503759 -0.783935 -0.787004 -0.767507 -0.775460 -0.116625 0.271848 0.247304 0.224244 0.211098 0.202883 0.228876 0.237452 0.211298 0.203545 0.227425 0.199838 0.199691 0.218440 0.227245 0.210933 0.199582 0.256475 0.225740 0.207789 0.212009 0.212472 0.216204 0.223111 0.163245 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 O C C C C C C C C C C C C C C C C -0.182551 0.236066 0.342434 -0.095447 0.355126 -0.016075 -0.177542 -0.053175 0.247150 -0.062120 -0.059775 -0.076497 -0.138559 -0.120013 -0.121968 -0.123674 0.046620 0.00000 6.96920502e-01 -2.00230158e-01 8.61487918e-01 1.70493608e+02 -1.13162160e+00 1.57408030e+02 2.79706581e+00 3.35797079e+00 1.48079933e+02 -7.5062 -0.0006 -0.0005 -0.0004 2.1339 14.8138 56.0406 85.1120 96.2158 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 55.9112 85.1009 96.1597 135.4878 160.3440 169.1271 193.3808 201.6902 216.1353 220.7952 234.2856 253.2794 262.0698 297.5498 326.2436 334.4023 364.9515 392.3874 413.9882 426.2932 456.9857 467.8115 475.3524 504.5519 539.1186 554.2707 574.6409 633.9959 669.7309 709.8669 728.0485 773.5142 845.0999 862.1762 871.5420 887.4541 896.4819 907.5371 912.7965 926.6539 929.2489 934.1193 941.1296 944.2954 957.6342 967.2168 992.4470 1001.6099 1019.4232 1025.9881 1031.3492 1040.1250 1073.0570 1102.1294 1112.8713 1116.7370 1126.7756 1143.3971 1158.3705 1167.6420 1193.1608 1197.2729 1211.6947 1218.5315 1224.2718 1237.5701 1251.4410 1266.3842 1279.1938 1283.9805 1309.4334 1325.8074 1338.2811 1345.7586 1372.5026 1378.2954 1380.7161 1393.6930 1396.9820 1399.5684 1457.7653 1460.9484 1463.4098 1465.3867 1472.8599 1475.9221 1478.3256 1480.1556 1481.5042 1488.7671 1494.1367 1507.3955 1638.8804 2815.4556 2912.1028 2966.6302 2966.8915 2968.1571 2972.0205 2973.0062 2982.6407 2997.3709 3006.6207 3023.8224 3045.3154 3047.1960 3052.4905 3058.1985 3062.3190 3065.3854 3068.5816 3072.2632 3074.4060 3080.4382 3080.9891 3101.1099 3166.1415 4.9684 3.1974 2.8827 3.7191 1.2802 2.5351 1.5940 1.5947 1.2588 1.9630 1.9444 1.2186 2.6735 2.5507 2.6899 2.3656 2.4845 2.2518 2.3751 2.5878 2.0577 2.5429 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