Gaussian 09 GINC-KIMIK2064 CBGUSER 000068911 EM64L-G09RevD.01 3-Jun-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 272.16819999999984 0 1 AuxInfo=1/0/N:18,19,20,21,14,11,13,16,9,12,7,8,17,10,15,6,5,3,2,4,1/rA:47OOOOOCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s1;s6;s6;s7;s2s3s6;s8;s8;s7;s9s11;s2s4;s13s15;s3s5s12;s9;s12;s15;s5;s7;s8;s9;s10;s11;s11;s12;s13;s13;s14;s14;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15980.inp" -scrdir="/scratch/" chk=000068911.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 000068911 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 16 16 16 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R50 1 1 2 2 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 18 18 19 19 19 20 20 20 21 21 21 4 6 10 15 10 17 15 17 21 7 8 10 9 13 22 11 12 23 14 18 24 25 14 26 27 17 19 28 16 29 30 31 32 16 20 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 1.4604 1.4527 1.4344 1.4308 1.4333 1.4241 1.4307 1.4219 1.4209 1.563 1.5541 1.55 1.5516 1.5466 1.1015 1.5366 1.5535 1.1008 1.5311 1.5336 1.0979 1.0947 1.5211 1.0955 1.0938 1.5371 1.53 1.0998 1.5317 1.0974 1.0983 1.097 1.0977 1.5393 1.5269 1.0977 1.0968 1.0974 1.0952 1.0941 1.0955 1.0942 1.0955 1.0949 1.0965 1.0953 1.0952 1.0937 1.0945 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 4 10 10 1 17 1 1 1 7 7 8 6 6 6 9 9 13 6 6 6 11 11 12 7 7 7 14 14 18 2 2 2 3 3 6 8 8 8 14 14 26 8 8 8 17 17 19 7 7 7 16 16 29 9 9 9 11 11 31 2 2 2 4 4 16 13 13 13 15 15 33 3 3 3 5 5 12 9 9 9 36 36 37 12 12 12 39 39 40 15 15 15 42 42 43 5 5 5 45 45 46 1 2 3 4 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 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 6 15 17 15 21 7 8 10 8 10 10 9 13 22 13 22 22 11 12 23 12 23 23 14 18 24 18 24 24 3 6 25 6 25 25 14 26 27 26 27 27 17 19 28 19 28 28 16 29 30 29 30 30 11 31 32 31 32 32 4 16 20 16 20 20 15 33 34 33 34 34 5 12 35 12 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 110.1227 110.9509 115.0041 108.0935 111.5081 104.0786 105.442 111.2097 111.4115 113.9851 110.2346 112.7901 113.823 106.3496 110.7119 107.2343 105.3295 112.2784 109.8508 107.7154 113.7381 106.7495 106.0948 110.5674 112.787 108.866 108.8664 108.234 107.3737 108.5604 110.9285 106.1067 111.817 108.1178 111.0908 111.6689 110.2705 111.4424 107.9256 108.5182 106.8288 112.342 113.2343 105.8961 111.7564 106.417 106.5991 116.0551 109.1791 109.4048 107.7526 108.2682 105.6765 111.5749 109.9399 110.1258 108.8433 109.5195 106.7075 111.2409 109.9337 107.2734 111.7686 106.1854 110.2808 113.1182 106.2925 110.1443 109.8407 110.6078 106.5429 112.2075 110.7505 106.485 111.989 107.4729 107.6167 111.233 111.5109 110.7732 108.2732 107.9415 106.9315 112.3914 110.2896 110.7322 107.3709 108.2476 107.6291 110.3743 111.5196 111.3094 107.0192 107.186 109.2466 107.9858 110.9011 111.3726 108.2596 107.9029 110.2906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 6 4 4 4 15 15 15 10 10 10 17 17 17 10 10 10 1 1 1 21 21 21 17 17 17 1 1 1 8 8 8 10 10 10 1 1 1 7 7 7 10 10 10 1 1 1 7 7 7 8 8 8 6 6 6 13 13 13 22 22 22 6 6 6 9 9 9 22 22 22 6 6 6 12 12 12 23 23 23 6 6 6 11 11 11 23 23 23 7 7 7 18 18 18 24 24 24 7 7 7 14 14 14 24 24 24 8 8 8 26 26 26 27 27 27 8 8 8 19 19 19 28 28 28 8 8 8 17 17 17 28 28 28 7 7 7 29 29 29 30 30 30 2 2 2 4 4 4 20 20 20 2 2 2 4 4 4 16 16 16 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 4 6 6 6 10 10 10 15 15 15 10 10 10 17 17 17 15 15 15 17 17 17 21 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 15 7 8 10 3 6 25 4 16 20 2 6 25 5 12 35 2 16 20 3 12 35 45 46 47 9 13 22 9 13 22 9 13 22 11 12 23 11 12 23 11 12 23 2 3 25 2 3 25 2 3 25 14 18 24 14 18 24 14 18 24 16 29 30 16 29 30 16 29 30 14 26 27 14 26 27 14 26 27 17 19 28 17 19 28 17 19 28 11 31 32 11 31 32 11 31 32 36 37 38 36 37 38 36 37 38 9 31 32 9 31 32 9 31 32 3 5 35 3 5 35 3 5 35 39 40 41 39 40 41 39 40 41 15 33 34 15 33 34 15 33 34 13 33 34 13 33 34 13 33 34 42 43 44 42 43 44 42 43 44 47.1408 -108.852 133.7777 14.2999 -88.0473 35.1917 155.9513 27.2434 -97.1043 142.9686 -178.3901 58.9069 -63.6958 68.2514 -57.7041 -174.4244 -73.7404 49.5642 169.8656 54.7195 179.9985 -62.0135 174.2076 55.7439 -67.4907 -163.2882 69.4929 -46.0191 -50.1346 -177.3535 67.1345 75.3919 -51.827 -167.3389 162.5346 -69.8454 45.2887 50.2387 177.8587 -67.0072 -77.3434 50.2766 165.4107 -58.7003 62.6435 -176.4653 58.5737 179.9175 -59.1914 -175.28 -53.9361 66.955 53.4096 175.5668 -65.3669 -177.7427 -55.5854 63.4808 -63.3357 58.8215 177.8878 -35.1085 -157.0738 87.7225 -163.3982 74.6365 -40.5671 81.0019 -40.9634 -156.1671 -54.56 -174.5461 66.9883 179.9157 59.9295 -58.536 63.2606 -56.7256 -175.1911 -50.8108 -178.5851 64.959 75.9929 -51.7815 -168.2374 -166.9708 65.2549 -51.201 -57.0464 -177.9046 64.7951 178.5247 57.6665 -59.6337 62.1131 -58.7451 -176.0453 -55.3137 65.6638 -175.3695 67.7956 -171.2269 -52.2601 -175.2432 -54.2657 64.7011 58.0734 179.5696 -64.1177 179.4287 -59.0751 57.2376 -65.1513 56.3449 172.6576 53.2644 -72.8131 169.2846 -178.1824 55.7401 -62.1622 -62.1905 171.732 53.8297 69.018 -171.2081 -52.1836 -59.0607 60.7132 179.7376 -174.9416 -55.1677 63.8568 54.1371 174.7516 -70.2123 176.8548 -62.5307 52.5053 -69.2881 51.3264 166.3624 28.621 -89.9552 152.7173 -95.4206 146.0032 28.6757 146.7036 28.1274 -89.2 -61.03 57.79 -179.9241 58.0031 176.8232 -60.891 179.2646 -61.9154 60.3705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 15931 NPrTT= 79920 LenC2= 14781 LenP2D= 47583. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 8.08D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00254 0.00311 0.00329 0.00371 0.00441 0.00565 0.00669 0.00792 0.00941 0.01332 0.01377 0.01675 0.01980 0.02028 0.02631 0.02885 0.03279 0.03459 0.03698 0.03796 0.03925 0.04058 0.04473 0.04569 0.04668 0.04710 0.04751 0.04825 0.04899 0.05009 0.05063 0.05217 0.05240 0.05349 0.05473 0.05543 0.05563 0.05584 0.05614 0.05655 0.05725 0.05841 0.06140 0.06510 0.07039 0.07574 0.07895 0.08152 0.08233 0.08307 0.08507 0.08599 0.08862 0.09193 0.09407 0.10008 0.10163 0.10272 0.10661 0.11277 0.11542 0.12198 0.12578 0.13449 0.14750 0.15300 0.15668 0.15783 0.15989 0.16000 0.16000 0.16001 0.16006 0.16010 0.16023 0.16081 0.16110 0.16318 0.17512 0.18039 0.18440 0.18787 0.19560 0.20136 0.22156 0.23689 0.24390 0.25188 0.26045 0.26599 0.27475 0.27588 0.28193 0.28473 0.28827 0.29106 0.29310 0.29458 0.29753 0.30094 0.31686 0.33528 0.33582 0.33704 0.33801 0.33901 0.33920 0.33939 0.33951 0.34002 0.34021 0.34043 0.34082 0.34175 0.34186 0.34203 0.34212 0.34226 0.34233 0.34259 0.34273 0.34330 0.34380 0.34410 0.34451 0.34581 0.34703 0.35064 0.36420 0.37612 0.38820 0.39633 0.40007 0.42029 0.42908 RFO step: Lambda=-1.58999880D-08. 1 2 0.00028519 0.00000014 0.00000013 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 2.90972 2.86733 2.72813 2.82949 2.79347 2.76723 2.76972 2.76276 2.78005 2.95869 2.94815 2.93665 2.95205 2.93587 2.10194 2.93093 2.94236 2.10168 2.92174 2.92257 2.10315 2.09126 2.90824 2.08967 2.08759 2.90925 2.91385 2.09346 2.91915 2.08944 2.09140 2.09338 2.09975 2.93217 2.88150 2.09086 2.08883 2.09734 2.09308 2.08566 2.09017 2.08338 2.09018 2.09005 2.08224 2.08449 2.08409 2.08073 2.09675 2.08971 1.94167 1.97535 2.00637 1.88477 1.96667 1.84099 1.80377 1.92433 1.96761 1.97396 1.94233 1.97184 1.97669 1.81112 1.94067 1.86797 1.88550 1.95179 1.92299 1.83877 2.00691 1.87013 1.86228 1.92892 1.95212 1.88579 1.92754 1.88304 1.88406 1.84521 1.97775 1.85307 1.97341 1.89405 1.91437 1.94503 1.89518 1.92039 1.91442 1.93284 1.85338 1.96117 1.98178 1.84453 1.94733 1.81907 1.89837 2.02757 1.88866 1.90411 1.88030 1.89084 1.86599 1.95414 1.90785 1.90145 1.91683 1.91868 1.86255 1.89831 1.91087 1.86087 1.94850 1.82483 2.01483 1.98699 1.88991 1.93947 1.88904 1.87917 1.87566 1.94431 1.95102 1.79567 1.91818 1.91268 1.93903 1.93186 1.96274 1.92559 1.88470 1.87905 1.87697 1.94558 1.93002 1.93085 1.87850 1.89865 1.87809 1.91862 1.89617 1.93218 1.89531 1.91315 1.90792 1.84985 1.93271 1.93869 1.91355 1.92462 1.90399 0.77108 -1.84286 2.37128 0.29379 -1.62825 0.54249 2.64491 0.56350 -1.56986 2.52238 3.09590 0.92245 -1.20553 1.21850 -0.93515 -3.01699 -1.26098 0.84941 3.03955 1.13778 -2.97318 -0.83764 -3.12498 1.08413 -1.03436 -2.81666 1.24018 -0.79984 -0.86059 -3.08695 1.15623 1.36207 -0.86428 -2.90430 2.84889 -1.17933 0.82317 0.86999 3.12496 -1.15574 -1.36929 0.88567 2.88816 -0.99617 1.10318 -3.06346 1.06020 -3.12364 -1.00709 -2.98711 -0.88776 1.22878 0.90652 3.06184 -1.15009 -3.13154 -0.97623 1.09504 -1.07605 1.07927 -3.13266 -0.68810 -2.80454 1.45446 -2.93063 1.23612 -0.78807 1.30772 -0.80872 -2.83291 -0.94469 -3.05525 1.20631 3.12836 1.01780 -1.00382 1.06189 -1.04867 -3.07030 -0.91942 3.13304 1.05369 1.30537 -0.92536 -3.00471 -2.90695 1.14550 -0.93385 -0.98533 -3.11336 1.14062 3.12839 1.00036 -1.02884 1.07296 -1.05507 -3.08427 -0.96983 1.13988 -3.04783 1.18626 -2.98720 -0.89174 -3.04212 -0.93240 1.16306 1.01479 3.13767 -1.10125 3.11406 -1.04625 0.99802 -1.12910 0.99378 3.03805 0.93497 -1.23338 2.92996 -3.09938 1.01545 -1.10439 -1.05378 3.06106 0.94122 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0.00001 -0.00002 -0.00002 0.00008 -0.00009 -0.00003 -0.00008 0.00013 0.00001 0.00000 -0.00007 0.00010 0.00002 -0.00006 -0.00006 0.00002 0.00007 0.00000 -0.00004 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00006 0.00009 0.00000 0.00005 0.00002 -0.00010 0.00001 -0.00001 0.00000 -0.00002 -0.00005 0.00007 -0.00005 0.00001 0.00003 0.00007 0.00004 0.00003 0.00005 0.00002 0.00002 -0.00012 -0.00002 0.00001 -0.00003 0.00000 0.00004 -0.00004 0.00001 0.00008 0.00016 0.00032 0.00030 0.00030 0.00028 0.00031 0.00023 0.00000 -0.00003 -0.00002 -0.00003 -0.00006 -0.00005 -0.00004 -0.00007 -0.00006 0.00004 0.00004 0.00008 0.00004 0.00004 0.00008 0.00002 0.00002 0.00006 -0.00010 -0.00009 -0.00008 -0.00005 -0.00004 -0.00003 -0.00007 -0.00005 -0.00004 -0.00001 -0.00001 -0.00001 0.00005 0.00005 0.00005 -0.00002 -0.00002 -0.00002 0.00008 0.00005 0.00006 0.00005 0.00002 0.00003 0.00011 0.00008 0.00009 -0.00003 -0.00004 -0.00002 -0.00002 -0.00003 -0.00001 -0.00003 -0.00005 -0.00003 0.00001 0.00004 0.00004 0.00000 0.00002 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00004 0.00001 0.00000 0.00004 0.00000 -0.00001 0.00002 -0.00012 -0.00012 -0.00012 -0.00013 -0.00013 -0.00013 -0.00011 -0.00011 -0.00011 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00005 0.00002 0.00005 -0.00007 0.00000 0.00004 -0.00007 0.00000 0.00004 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00004 -0.00003 -0.00003 -0.00001 0.00013 0.00002 0.00002 0.00015 0.00004 0.00001 0.00015 0.00004 -0.00010 -0.00018 -0.00018 -0.00011 -0.00020 -0.00019 -0.00007 -0.00015 -0.00015 0.00119 0.00127 0.00120 0.00109 0.00117 0.00111 0.00107 0.00115 0.00108 2.90982 2.86725 2.72809 2.82948 2.79345 2.76725 2.76986 2.76282 2.78006 2.95872 2.94818 2.93663 2.95205 2.93584 2.10192 2.93094 2.94237 2.10167 2.92174 2.92258 2.10313 2.09125 2.90822 2.08967 2.08758 2.90919 2.91383 2.09346 2.91914 2.08945 2.09139 2.09338 2.09975 2.93216 2.88146 2.09086 2.08882 2.09732 2.09307 2.08565 2.09017 2.08338 2.09018 2.09004 2.08222 2.08448 2.08411 2.08073 2.09673 2.08970 1.94169 1.97537 2.00637 1.88469 1.96660 1.84100 1.80375 1.92434 1.96760 1.97399 1.94230 1.97184 1.97674 1.81114 1.94066 1.86795 1.88546 1.95178 1.92299 1.83879 2.00692 1.87009 1.86231 1.92891 1.95212 1.88577 1.92755 1.88304 1.88406 1.84525 1.97770 1.85305 1.97341 1.89403 1.91442 1.94502 1.89518 1.92038 1.91444 1.93285 1.85337 1.96119 1.98177 1.84453 1.94731 1.81909 1.89837 2.02752 1.88868 1.90411 1.88033 1.89085 1.86597 1.95417 1.90783 1.90145 1.91683 1.91869 1.86253 1.89829 1.91096 1.86078 1.94847 1.82475 2.01495 1.98700 1.88991 1.93940 1.88915 1.87918 1.87560 1.94425 1.95103 1.79574 1.91818 1.91264 1.93905 1.93185 1.96275 1.92560 1.88469 1.87904 1.87695 1.94559 1.93004 1.93085 1.87849 1.89864 1.87809 1.91856 1.89626 1.93218 1.89535 1.91317 1.90782 1.84986 1.93270 1.93869 1.91353 1.92458 1.90406 0.77103 -1.84285 2.37131 0.29387 -1.62821 0.54252 2.64496 0.56353 -1.56983 2.52225 3.09588 0.92247 -1.20556 1.21850 -0.93511 -3.01702 -1.26097 0.84950 3.03971 1.13810 -2.97288 -0.83734 -3.12469 1.08444 -1.03413 -2.81666 1.24015 -0.79986 -0.86062 -3.08700 1.15618 1.36203 -0.86435 -2.90436 2.84893 -1.17929 0.82324 0.87003 3.12499 -1.15566 -1.36927 0.88569 2.88823 -0.99628 1.10310 -3.06354 1.06014 -3.12367 -1.00713 -2.98718 -0.88781 1.22874 0.90650 3.06183 -1.15009 -3.13149 -0.97617 1.09509 -1.07608 1.07925 -3.13268 -0.68801 -2.80448 1.45452 -2.93058 1.23614 -0.78804 1.30783 -0.80864 -2.83282 -0.94471 -3.05528 1.20629 3.12834 1.01777 -1.00383 1.06185 -1.04872 -3.07032 -0.91940 3.13308 1.05373 1.30536 -0.92534 -3.00469 -2.90697 1.14550 -0.93384 -0.98532 -3.11336 1.14066 3.12840 1.00036 -1.02881 1.07296 -1.05508 -3.08425 -0.96995 1.13976 -3.04796 1.18614 -2.98733 -0.89187 -3.04223 -0.93252 1.16295 1.01480 3.13767 -1.10126 3.11407 -1.04624 0.99801 -1.12908 0.99379 3.03804 0.93491 -1.23337 2.93001 -3.09945 1.01545 -1.10435 -1.05385 3.06106 0.94125 1.23130 -2.96281 -0.88380 -1.00657 1.08250 -3.12168 -3.00362 -0.91455 1.16447 1.03424 3.13611 -1.09101 -3.12803 -1.02617 1.02990 -1.11522 0.98664 3.04271 0.41153 -1.69077 2.56979 -1.69154 2.48934 0.46672 2.51093 0.40863 -1.61399 -1.17972 0.89210 2.98725 0.82922 2.90104 -1.28700 2.97691 -1.23446 0.86070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000005 0.002602 0.000285 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.561896e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 18 18 19 19 19 20 20 20 21 21 21 4 6 10 15 10 17 15 17 21 7 8 10 9 13 22 11 12 23 14 18 24 25 14 26 27 17 19 28 16 29 30 31 32 16 20 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 1.5398 1.5173 1.4437 1.4973 1.4782 1.4644 1.4657 1.462 1.4711 1.5657 1.5601 1.554 1.5622 1.5536 1.1123 1.551 1.557 1.1122 1.5461 1.5466 1.1129 1.1066 1.539 1.1058 1.1047 1.5395 1.5419 1.1078 1.5448 1.1057 1.1067 1.1078 1.1111 1.5516 1.5248 1.1064 1.1054 1.1099 1.1076 1.1037 1.1061 1.1025 1.1061 1.106 1.1019 1.1031 1.1029 1.1011 1.1096 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 4 10 10 1 17 1 1 1 7 7 8 6 6 6 9 9 13 6 6 6 11 11 12 7 7 7 14 14 18 2 2 2 3 3 6 8 8 8 14 14 26 8 8 8 17 17 19 7 7 7 16 16 29 9 9 9 11 11 31 2 2 2 4 4 16 13 13 13 15 15 33 3 3 3 5 5 12 9 9 9 36 36 37 12 12 12 39 39 40 15 15 15 42 42 43 5 5 5 45 45 46 1 2 3 4 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 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 6 15 17 15 21 7 8 10 8 10 10 9 13 22 13 22 22 11 12 23 12 23 23 14 18 24 18 24 24 3 6 25 6 25 25 14 26 27 26 27 27 17 19 28 19 28 28 16 29 30 29 30 30 11 31 32 31 32 32 4 16 20 16 20 20 15 33 34 33 34 34 5 12 35 12 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 111.2497 113.179 114.9566 107.9896 112.682 105.4808 103.3484 110.2558 112.7359 113.0995 111.2871 112.9781 113.2558 103.7694 111.1921 107.027 108.031 111.8295 110.1795 105.3536 114.9876 107.1503 106.7009 110.5191 111.8482 108.0477 110.4401 107.89 107.9485 105.7228 113.3169 106.1732 113.0679 108.5211 109.6855 111.4418 108.586 110.0301 109.6882 110.7433 106.1909 112.367 113.5477 105.6838 111.5739 104.2253 108.7687 116.171 108.2121 109.0975 107.7334 108.3373 106.9131 111.9641 109.3116 108.9451 109.8261 109.9325 106.716 108.7649 109.485 106.6202 111.6407 104.5553 115.441 113.846 108.2839 111.1237 108.2341 107.6684 107.4672 111.4007 111.785 102.8843 109.9036 109.5883 111.0982 110.6872 112.4567 110.3281 107.9851 107.6614 107.5423 111.4737 110.5822 110.6296 107.6301 108.7847 107.6067 109.9289 108.6424 110.7059 108.593 109.6153 109.3158 105.9885 110.7362 111.0789 109.6384 110.2728 109.0908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 6 4 4 4 15 15 15 10 10 10 17 17 17 10 10 10 1 1 1 21 21 21 17 17 17 1 1 1 8 8 8 10 10 10 1 1 1 7 7 7 10 10 10 1 1 1 7 7 7 8 8 8 6 6 6 13 13 13 22 22 22 6 6 6 9 9 9 22 22 22 6 6 6 12 12 12 23 23 23 6 6 6 11 11 11 23 23 23 7 7 7 18 18 18 24 24 24 7 7 7 14 14 14 24 24 24 8 8 8 26 26 26 27 27 27 8 8 8 19 19 19 28 28 28 8 8 8 17 17 17 28 28 28 7 7 7 29 29 29 30 30 30 2 2 2 4 4 4 20 20 20 2 2 2 4 4 4 16 16 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 4 6 6 6 10 10 10 15 15 15 10 10 10 17 17 17 15 15 15 17 17 17 21 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 15 7 8 10 3 6 25 4 16 20 2 6 25 5 12 35 2 16 20 3 12 35 45 46 47 9 13 22 9 13 22 9 13 22 11 12 23 11 12 23 11 12 23 2 3 25 2 3 25 2 3 25 14 18 24 14 18 24 14 18 24 16 29 30 16 29 30 16 29 30 14 26 27 14 26 27 14 26 27 17 19 28 17 19 28 17 19 28 11 31 32 11 31 32 11 31 32 36 37 38 36 37 38 36 37 38 9 31 32 9 31 32 9 31 32 3 5 35 3 5 35 3 5 35 39 40 41 39 40 41 39 40 41 15 33 34 15 33 34 15 33 34 13 33 34 13 33 34 13 33 34 42 43 44 42 43 44 42 43 44.1794 -105.5883 135.8643 16.8332 -93.2917 31.0823 151.5421 32.2864 -89.9462 144.5215 177.3821 52.8526 -69.072 69.8148 -53.5801 -172.8605 -72.249 48.6678 174.1533 65.1898 -170.3504 -47.9933 -179.048 62.1163 -59.2646 -161.3824 71.0568 -45.8273 -49.3083 -176.869 66.2469 78.041 -49.5198 -166.4039 163.2295 -67.5705 47.1639 49.8467 179.0467 -66.2188 -78.4548 50.7452 165.4796 -57.0764 63.2078 -175.5233 60.7447 -178.9711 -57.7022 -171.149 -50.8649 70.404 51.9396 175.4302 -65.8952 -179.4242 -55.9336 62.741 -61.6533 61.8373 -179.4881 -39.4251 -160.6881 83.3344 -167.9126 70.8244 -45.1531 74.9266 -46.3364 -162.3139 -54.1266 -175.0527 69.1167 179.2419 58.3158 -57.5148 60.8417 -60.0844 -175.915 -52.6787 179.5099 60.372 74.792 -53.0194 -172.1573 -166.5561 65.6324 -53.5055 -56.4554 -178.3824 65.353 179.2433 57.3163 -58.9483 61.476 -60.451 -176.7156 -55.5675 65.3106 -174.628 67.9678 -171.1542 -51.0928 -174.3008 -53.4228 66.6386 58.1434 179.7751 -63.0969 178.4228 -59.9454 57.1825 -64.6924 56.9393 174.0673 53.5696 -70.6677 167.8744 -177.5817 58.181 -63.2769 -60.3771 175.3856 53.9277 70.5503 -169.7551 -50.6368 -57.6705 62.0241 -178.8576 -172.0924 -52.3978 66.7205 59.2584 179.6786 -62.5113 -179.2241 -58.8038 59.0063 -63.8984 56.5218 174.3319 23.5846 -96.8636 147.2484 -96.9118 142.6401 26.752 143.8696 23.4214 -92.4666 -67.661 51.0406 171.0879 47.4483 166.1499 -73.8028 170.5034 -70.795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.16819999999984 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1.107768 6.433529 6.090972 5.341492 2.751709 5.147791 7.902788 5.988819 3.779987 3.774070 2.490913 4.165801 2.512901 2.509200 5.621687 4.982849 4.792276 0.000000 4.283434 5.585702 5.503978 5.698126 5.237204 3.374042 2.826093 2.825690 2.177298 4.571574 2.183805 4.275912 4.246840 1.111141 5.865620 5.400252 5.240054 2.760631 4.705001 7.390049 6.568897 2.581212 2.579451 3.083122 4.455478 2.498376 3.104324 4.838752 4.405331 4.704925 1.780410 0.000000 3.864821 3.032875 5.163237 3.343936 7.116713 4.053891 3.552304 5.593152 4.725905 4.074687 6.359624 6.415219 2.163995 6.056441 2.169369 1.106437 6.387431 5.053695 7.910866 2.619538 7.708053 3.934786 5.847125 4.813607 4.602174 7.402551 6.496201 6.194474 2.456323 2.451032 6.893286 6.316712 0.000000 2.621103 3.361261 4.876733 2.509220 6.772541 3.289531 2.930556 4.653439 4.403629 3.902843 5.662510 5.493506 2.199723 5.433043 2.161136 1.105360 5.848368 4.874139 6.900403 3.097207 7.635529 2.871944 4.624563 4.838461 4.663495 6.582225 6.066338 5.111306 2.500355 3.093947 6.422092 5.438593 1.783317 0.000000 4.213805 4.347497 2.025073 4.295249 2.111206 3.921062 5.443298 3.531216 5.981882 3.361401 4.319792 2.198182 6.261927 5.725689 5.002569 6.197323 1.109863 7.522683 2.841305 5.697415 2.608206 5.959546 4.310611 5.782226 3.767596 4.589499 4.019866 2.409471 7.306387 6.313987 6.411328 6.264496 7.074290 6.522843 0.000000 4.996075 5.673887 6.596970 6.085655 6.955193 4.242660 2.797025 4.637406 2.197482 5.259759 4.277910 6.191447 3.311988 2.861080 5.739106 4.674638 6.875295 1.107609 7.018353 7.140466 8.069653 2.562495 4.490560 3.095180 5.117674 4.954845 4.854566 6.558223 2.817767 3.749671 3.203372 2.629812 5.237146 4.766513 7.943222 0.000000 5.304689 4.997020 6.347013 6.033015 6.867574 4.370153 2.899519 5.146550 2.216752 4.891685 4.757150 6.602150 2.740106 3.514280 5.283602 4.225583 6.899504 1.103681 7.635896 6.525488 7.722512 3.259799 5.348530 2.493102 4.563666 5.648004 4.962463 7.016948 2.268027 2.672238 3.734271 3.813416 4.519791 4.687723 7.971957 1.788805 0.000000 5.925648 5.953057 6.747057 6.936266 6.648692 4.787263 3.533211 5.028433 2.191747 5.430575 4.170938 6.507288 4.060051 2.718786 6.435891 5.592345 6.939279 1.106071 7.226741 7.809724 7.601212 3.772976 5.188582 2.548704 4.924371 4.815953 4.422177 7.122065 3.801454 4.022621 2.465484 3.005526 6.086980 5.973762 8.048461 1.787052 1.782526 0.000000 5.032193 6.061196 4.176554 5.986272 2.602553 4.354723 5.463388 2.950798 5.404773 4.645193 2.888073 2.199470 6.832926 4.358179 6.709988 7.340781 2.799896 6.802776 1.102476 7.885294 3.848528 5.692638 3.380202 5.483754 4.654781 2.327148 2.962309 3.095742 7.630624 7.026591 4.762022 4.682580 8.374572 7.511875 3.193129 7.076784 7.619873 7.018138 0.000000 4.908306 6.259668 4.162058 5.636097 3.341719 4.740015 6.100121 3.540547 6.458207 5.004270 4.162277 2.190925 7.344781 5.616271 6.652160 7.493772 2.822299 7.902161 1.106078 7.631507 4.380028 6.224640 3.781850 6.606149 5.356324 3.804431 4.334381 2.465434 8.206356 7.660218 6.234692 5.798183 8.536377 7.525529 2.665272 8.070633 8.642536 8.303424 1.782560 0.000000 4.456146 6.330242 4.669860 5.598534 3.944263 4.240567 5.295832 2.784945 5.547074 5.011952 3.283783 2.191473 6.717478 4.498088 6.584468 7.071126 3.510376 6.831675 1.106006 7.800620 5.295538 5.183676 2.599331 5.949124 5.331346 2.736771 3.872426 2.559028 7.406565 7.183948 5.138205 4.414154 8.166981 6.974641 3.852385 6.829888 7.693450 7.199828 1.795548 1.785141 0.000000 3.989937 2.724787 3.673981 2.499043 6.069463 4.505114 5.272038 5.732874 6.526382 3.755345 6.870766 5.602124 4.710082 7.391770 2.164393 3.533947 5.021987 7.556463 7.064863 1.101876 6.246688 5.814875 6.250873 6.348919 4.608051 7.760927 6.750059 5.127174 5.603451 4.755380 8.304568 7.829583 3.697435 3.959119 5.140044 7.895950 7.342783 8.491746 7.659528 7.231126 7.640306 0.000000 4.560894 2.565417 4.451153 3.320797 6.684100 4.756198 5.023893 6.214887 6.134446 3.975995 7.100779 6.471620 4.008722 7.297215 2.148757 2.926445 5.900819 6.894846 8.002245 1.103062 6.833414 5.681581 6.766469 5.858966 4.563109 8.120398 6.927174 6.195190 4.750556 3.818035 8.113705 7.798061 2.612856 3.661158 6.272027 7.317998 6.442319 7.817350 8.460485 8.362311 8.546714 1.790516 0.000000 4.092142 3.396615 4.910952 2.733654 7.286491 4.842918 5.164922 6.240140 6.558490 4.542790 7.398310 6.457284 4.278381 7.599684 2.174982 2.793513 6.220863 7.291021 7.954647 1.102856 7.679014 5.495515 6.528142 6.577023 5.405868 8.338027 7.471048 5.908228 4.893101 4.546202 8.557482 7.866769 2.647860 2.957831 6.510789 7.457020 6.949657 8.324745 8.613490 8.256763 8.330935 1.801755 1.799395 0.000000 6.535678 5.450340 3.910743 6.765276 2.066147 5.429372 6.402185 5.039027 6.094018 4.475407 4.641345 4.519091 7.153822 5.804707 6.768817 7.678810 3.355937 7.469686 4.771991 7.533994 1.101075 7.246600 6.086891 5.389893 3.873157 4.875037 3.645592 5.390364 8.113775 6.710133 5.899046 6.749043 8.372308 8.372883 3.622873 8.259604 7.867273 7.563855 4.154269 5.001053 5.783367 7.197249 7.619067 8.575173 0.000000 6.212873 5.400300 3.400832 6.232142 2.133366 5.471833 6.759070 5.086184 6.844901 4.499501 5.202794 4.082334 7.487841 6.570207 6.508474 7.677087 2.735164 8.340080 4.329050 7.084751 1.109554 7.506050 6.060765 6.299421 4.322474 5.400855 4.434976 4.685576 8.536935 7.201425 6.916132 7.370434 8.411445 8.255221 2.430739 9.002943 8.735776 8.625987 4.029257 4.191416 5.432469 6.520301 7.336819 8.070978 1.806837 0.000000 5.566837 4.033120 2.633494 5.444734 2.134779 4.650789 5.731060 4.724639 5.802347 3.362330 4.796337 4.178444 6.198610 5.896808 5.343989 6.440176 2.716470 7.218184 4.940535 5.901777 1.105825 6.644292 5.811769 5.087613 2.990974 5.335085 3.908089 4.785824 7.245495 5.736976 6.256996 6.818763 7.046646 7.184683 2.924656 7.990770 7.438175 7.549735 4.702310 5.124013 5.977646 5.495152 5.959743 6.963964 1.810798 1.804594 0.000000 0.4030988 0.3154879 0.2281477 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= 258 258 258 258 258 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 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= 15931 NPrTT= 79920 LenC2= 14709 LenP2D= 47178. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 8.32D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 256 256 256 257 257 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -999.610460922502 -999.739171705130 -0.128710782628 -1000.02166769412 -0.282495988993 -1000.02873249077 -0.007064796649 -1000.03493921269 -0.006206721917 -1000.03523952391 -0.000300311225 -1000.03525874238 -0.000019218470 -1000.03526228812 -0.000003545735 -1000.03552864346 -0.000266355338 -1000.03553109656 -0.000002453098 -1000.03552996557 0.000001130983 -1000.03553152119 -0.000001555619 -1000.03553155724 -0.000000036047 -1000.03553155771 -0.000000000475 -1000.03553155777 -0.000000000054 -1000.03553155772 0.000000000046 -1000.03553156 16 9.965247790084e+02 -6.447842199484e+03 2.395835444066e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227720 IEndB= 227720 NGot= 402653184 MDV= 402511011 LenX= 402511011 LenY= 402441926 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.24838869e-02 -6.93754378e-01 -4.71638974e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 8 8 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 1 1 0.005745871 -0.012003375 0.031269659 0.019703395 0.000042676 -0.020472491 -0.006360074 0.027593937 -0.003061849 -0.003376172 0.038081459 0.007900760 0.005003187 -0.029537018 0.003347360 0.008332770 -0.028262052 -0.011328718 -0.003423564 -0.004138999 -0.011197503 0.008632111 0.004400462 -0.003495335 -0.000699359 -0.007089920 0.006038657 -0.007226130 -0.016964173 -0.001566510 -0.000781590 -0.002645628 -0.001837149 0.000848331 -0.007849191 -0.000851523 0.002243271 -0.000322820 -0.003471463 0.001559184 0.001630044 -0.000906706 -0.048347261 0.015856515 0.000957807 -0.002986243 -0.011755794 0.000159482 0.008791407 -0.001524713 0.028120023 -0.004234951 0.003506420 -0.003226470 0.001829829 -0.000607908 -0.002206940 0.007083542 0.010241862 0.003912270 0.006601020 0.005166240 -0.021922475 0.005039062 -0.000859732 0.007734104 -0.004908837 -0.001886227 0.005367053 0.002161111 0.005002462 -0.007577871 0.000256860 -0.007253448 -0.005063555 0.006716126 0.001212984 0.003317387 0.004125727 0.005443883 -0.004756450 -0.004085043 0.006390046 -0.000176621 -0.002651536 -0.004782987 0.002209257 0.001982746 0.001335622 -0.005832242 0.001105004 -0.005602279 -0.004412716 -0.003598613 -0.003917138 0.006753199 -0.003515741 0.005115395 -0.002149119 0.001480122 0.003027224 0.006253232 -0.001530218 0.012485182 0.000968792 -0.002150347 -0.002747791 0.006697954 -0.006728832 0.000711241 -0.002480369 0.003746386 -0.004886192 -0.002835391 0.002160520 -0.002265744 -0.004484186 0.004341985 0.005253376 0.002162595 -0.000740193 -0.004124282 0.005962941 0.004997907 0.002504625 -0.000161161 -0.001739089 -0.004455126 -0.003646288 -0.004583443 -0.001760879 0.003817252 0.004443799 -0.004421714 -0.002265301 0.001664037 0.010807666 0.001134661 -0.006928074 0.005855807 -0.002698041 0.048347261 0.009588402 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1000.05737888377 -1000.05738795270 -0.000009068927 -1000.05738787334 0.000000079358 -1000.05738797493 -0.000000101589 -1000.05738797877 -0.000000003835 -1000.05738797993 -0.000000001160 -1000.05738798005 -0.000000000124 -1000.05738798013 -0.000000000077 -1000.05738798 8 9.952116287667e+02 -6.382459200452e+03 2.364253186955e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227720 IEndB= 227720 NGot= 402653184 MDV= 402511011 LenX= 402511011 LenY= 402441926 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.808066 -18.803525 -18.770346 -18.765560 -18.759909 -10.004206 -10.000427 -9.988411 -9.963110 -9.933267 -9.908649 -9.906704 -9.904689 -9.901842 -9.898250 -9.894464 -9.890274 -9.889506 -9.885714 -9.884238 -9.880161 -1.009840 -0.965321 -0.937457 -0.899310 -0.845161 -0.763963 -0.731390 -0.716038 -0.684132 -0.679623 -0.653735 -0.633870 -0.613886 -0.610279 -0.584621 -0.570763 -0.546599 -0.528473 -0.511227 -0.504082 -0.477840 -0.464171 -0.456280 -0.439892 -0.436284 -0.421194 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0.92196 1.02726 1.26667 1.11811 0.23463 0.41781 0.33930 1.13243 0.85923 0.95061 0.90219 0.98367 1.11241 1.31157 0.15763 0.34795 0.44843 1.13281 0.85872 0.99211 0.93864 1.21733 0.90138 1.15070 0.35985 0.27802 0.31992 1.13239 0.85937 0.94218 0.91880 1.25758 1.14000 1.01384 0.42268 0.38383 0.21990 1.17450 0.81356 0.73279 0.60685 0.88645 0.84256 0.76815 0.07441 0.00413 -0.03095 1.17435 0.81394 0.71993 0.60448 0.85309 0.85804 0.90060 0.01562 0.04114 0.09565 1.17433 0.81393 0.71791 0.63643 0.84151 0.87207 0.90175 0.02156 0.03584 0.16246 1.17434 0.81408 0.72215 0.56036 0.86460 0.85849 0.88560 0.00902 0.02888 0.11592 1.17450 0.81386 0.74913 0.56954 0.73090 0.80510 0.95403 0.02888 0.12327 0.17463 1.17425 0.81414 0.71818 0.65633 0.89528 0.86394 0.91335 0.14222 0.10167 0.20555 1.17427 0.81400 0.71939 0.60136 0.87843 0.87624 0.88106 0.00381 0.05635 0.07522 1.17427 0.81416 0.71976 0.66200 0.87898 0.87749 0.90993 0.15260 0.10025 0.18829 1.17429 0.81414 0.72004 0.65101 0.86645 0.88482 0.90786 0.09259 0.14595 0.19785 1.17467 0.81372 0.77289 0.42108 0.79001 0.94837 0.68417 0.00349 0.02801 0.00163 1.17427 0.81414 0.72270 0.65081 0.88863 0.85023 0.93402 0.14979 0.07912 0.21207 1.17461 0.81390 0.76058 0.55927 0.74341 0.91911 0.80654 0.10642 0.17244 0.01757 1.17425 0.81429 0.72328 0.72399 0.90374 0.88608 0.91716 0.20210 0.17742 0.24742 1.17422 0.81431 0.72157 0.72353 0.87456 0.91606 0.92247 0.16346 0.22325 0.23264 1.17419 0.81424 0.72720 0.71531 0.92545 0.87513 0.93370 0.21980 0.16166 0.21620 1.17437 0.81429 0.74811 0.66967 0.95096 0.87329 0.80535 0.19475 0.15529 0.12053 0.51230 0.25960 0.51311 0.25382 0.51661 0.27368 0.51701 0.23148 0.51576 0.26753 0.51126 0.22982 0.51094 0.21904 0.51622 0.26655 0.51243 0.26352 0.51435 0.28461 0.51268 0.29699 0.51323 0.27797 0.50823 0.25356 0.51798 0.26759 0.51023 0.27804 0.51374 0.25495 0.51055 0.27453 0.51001 0.24250 0.51086 0.27852 0.51071 0.27615 0.50570 0.23816 0.50555 0.26437 0.50863 0.26342 0.51436 0.25875 0.51256 0.28051 0.51075 0.24979 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 O O O 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 H H -0.193543 -0.263961 -0.206120 -0.149475 -0.290558 0.127556 -0.076828 -0.177802 -0.033443 -0.123848 -0.484898 -0.080131 -0.477724 -0.455011 0.361955 -0.475773 -0.073847 -0.769731 -0.766073 -0.762896 -0.506616 0.228098 0.233071 0.209708 0.251508 0.216710 0.258917 0.270018 0.217223 0.224042 0.201037 0.190327 0.208804 0.238205 0.214437 0.211728 0.231317 0.214918 0.247488 0.210616 0.213144 0.256142 0.230084 0.227953 0.226891 0.206923 0.239459 0.00000 -6.65875550e-03 -7.45150534e-01 -4.83093880e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0169 -1.8940 -1.2279 2.2573 -115.6807 -125.3973 -128.0489 2.8691 -0.2438 -2.4900 7.3616 -2.3550 -5.0066 2.8691 -0.2438 -2.4900 -20.7880 22.4456 -6.7049 2.8321 38.6257 -3.3731 21.6973 0.5663 1.2588 -3.6014 -3494.1262 -2677.1590 -962.4483 3.0397 -24.1848 -33.3401 -8.8027 -19.7236 -32.0089 -970.6035 -718.7299 -608.3903 -27.6791 -6.3271 22.0062 0 -1000.057388 4.368E-9 1.519E-5 5.4731639,-1.7508722,-3.7222917,2.1331012,-0.1812477,-1.8512666 C01 [X(C16H26O5)] -0.0066588 -0.7451505 -0.4830939 @ 0.000004814 -0.000036034 -0.000025278 0.000016257 0.000008348 0.000011184 -0.000007928 -0.000009345 0.000001155 0.000001696 0.000032682 0.000027172 0.000011445 -0.000010349 0.000008140 -0.000018629 0.000028802 0.000006173 -0.000004501 0.000003983 -0.000002826 -0.000007463 -0.000006334 0.000023248 0.000007176 -0.000000865 -0.000013445 0.000002854 0.000006295 0.000000163 0.000002220 -0.000004766 0.000006453 -0.000010663 0.000017622 -0.000003428 -0.000000611 -0.000016773 -0.000016099 0.000002084 0.000008079 0.000003664 -0.000031952 -0.000029855 -0.000052639 0.000010033 0.000020093 -0.000025373 -0.000001526 0.000009411 0.000048112 0.000009038 0.000000706 -0.000011388 -0.000016348 0.000002845 0.000022574 0.000023294 -0.000013188 -0.000025729 0.000010120 0.000030476 0.000038587 -0.000012236 -0.000002088 -0.000019743 -0.000011233 -0.000003517 -0.000003764 0.000010552 0.000000840 -0.000000929 0.000009655 0.000006733 0.000001189 -0.000001649 0.000002958 0.000013721 0.000005639 0.000001275 0.000012189 -0.000010797 -0.000003838 0.000012144 0.000000393 -0.000003691 -0.000029016 0.000006970 -0.000001814 -0.000016188 0.000005455 -0.000000050 0.000001824 -0.000003731 -0.000002192 -0.000004435 -0.000004256 -0.000009816 -0.000017321 -0.000013262 -0.000013232 -0.000024096 0.000001224 -0.000003470 0.000018879 0.000001101 -0.000001004 -0.000022580 0.000009332 -0.000001668 -0.000023033 0.000009383 0.000000908 -0.000015860 -0.000004272 -0.000000620 0.000026435 -0.000013810 -0.000000652 0.000028864 -0.000015852 -0.000001309 0.000019630 -0.000001694 -0.000004320 -0.000011543 -0.000004107 0.000000398 -0.000011803 -0.000010123 0.000001248 -0.000018250 0.000017780 0.000006568 0.000020994 0.000011386 -0.000005800 0.000028111 0.000016744 -0.000003680 0.000014162 272.16819999999984 AuxInfo=1/0/N:18,19,20,21,14,11,13,16,9,12,7,8,17,10,15,6,5,3,2,4,1/rA:47OOOOOCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s1;s6;s6;s7;s2s3s6;s8;s8;s7;s9s11;s2s4;s13s15;s3s5s12;s9;s12;s15;s5;s7;s8;s9;s10;s11;s11;s12;s13;s13;s14;s14;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000068911 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C16H26O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.16819999999984 0 1 AuxInfo=1/0/N:18,19,20,21,14,11,13,16,9,12,7,8,17,10,15,6,5,3,2,4,1/rA:47OOOOOCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s1;s6;s6;s7;s2s3s6;s8;s8;s7;s9s11;s2s4;s13s15;s3s5s12;s9;s12;s15;s5;s7;s8;s9;s10;s11;s11;s12;s13;s13;s14;s14;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16744.inp" -scrdir="/scratch/" chk=000068911-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 000068911 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 16 16 16 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000303 0.000064 0.025316 0.007133 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.143111e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2022.9369815595 262 608 262 81 81 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 0 272.16819999999984 AuxInfo=1/0/N:18,19,20,21,14,11,13,16,9,12,7,8,17,10,15,6,5,3,2,4,1/rA:47OOOOOCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s1;s6;s6;s7;s2s3s6;s8;s8;s7;s9s11;s2s4;s13s15;s3s5s12;s9;s12;s15;s5;s7;s8;s9;s10;s11;s11;s12;s13;s13;s14;s14;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.959553 0.000000 3.032898 2.329368 0.000000 1.539756 2.408738 2.893673 0.000000 4.652896 4.309385 2.417457 5.090047 0.000000 1.517324 2.505017 2.529884 2.523218 3.664375 0.000000 2.453931 3.077567 3.922880 3.422909 4.857895 1.565669 0.000000 2.414373 3.863303 2.958889 3.663651 3.093211 1.560096 2.602550 0.000000 3.853787 4.006195 4.622227 4.861681 4.841692 2.607921 1.562158 3.026574 0.000000 2.519899 1.443664 1.478239 2.647576 3.043429 1.554007 2.602956 2.570828 3.319179 0.000000 3.809022 4.597427 3.818629 5.007799 3.072706 2.576615 2.999166 1.550983 2.557119 3.260438 0.000000 2.942670 4.233262 2.487516 3.798293 2.457637 2.556196 3.967827 1.557028 4.483809 2.938939 2.621092 0.000000 3.081881 2.737145 4.437348 3.419919 5.819352 2.604958 1.553597 3.993612 2.570735 3.034595 4.445338 5.160028 0.000000 4.220682 4.954646 4.860309 5.484507 4.453069 2.995644 2.554217 2.553252 1.546117 3.889995 1.538974 3.970717 3.936485 0.000000 2.431673 1.497299 3.172786 1.465674 5.377607 2.753017 3.177920 4.224254 4.512298 2.455138 5.264277 4.638369 2.594585 5.493117 0.000000 2.784306 2.489859 4.359430 2.496631 6.258134 3.008394 2.629998 4.528081 3.978749 3.251114 5.383428 5.370726 1.544750 5.175278 1.551640 0.000000 3.558864 3.683258 1.464352 3.881992 1.461988 2.971742 4.438256 2.572699 4.884393 2.481168 3.283622 1.539511 5.342229 4.647729 4.447429 5.473131 0.000000 4.993308 5.129581 6.095853 5.961698 6.354546 3.977437 2.574954 4.454526 1.546560 4.717299 3.919057 5.966408 3.019225 2.540166 5.454460 4.531327 6.428358 0.000000 4.324496 5.742473 3.850125 5.269202 2.940947 3.953830 5.193006 2.592348 5.438975 4.397028 3.095563 1.541946 6.529193 4.526619 6.175514 6.847956 2.548220 6.854092 0.000000 3.745161 2.423438 3.993112 2.365715 6.351442 4.223168 4.680551 5.625731 5.966815 3.648650 6.696265 5.794815 3.879499 6.991622 1.524823 2.601045 5.377237 6.834239 7.315601 0.000000 5.727732 4.718766 2.953010 5.843271 1.471139 4.780884 5.929445 4.485938 5.887865 3.762216 4.428236 3.785727 6.645024 5.689156 5.950226 6.988168 2.441396 7.349146 4.232556 6.658334 0.000000 2.469985 3.964306 4.644720 3.682173 5.551391 2.125448 1.112298 2.811844 2.166829 3.488028 3.345730 4.220050 2.172706 2.769374 3.722978 2.988370 5.007693 2.796247 5.307156 5.202909 6.747720 0.000000 2.457278 4.611848 3.886232 3.927361 4.114828 2.142339 2.834851 1.112162 3.375386 3.479047 2.158647 2.157897 4.273870 2.767474 4.660563 4.751429 3.489339 4.576897 2.846698 6.079310 5.536970 2.587654 0.000000 4.287086 3.665070 4.330799 5.045458 4.437981 2.879711 2.180878 3.395528 1.112940 3.032817 2.790080 4.642077 2.812075 2.164787 4.502410 4.181399 4.690667 2.165945 5.642773 5.845671 5.270049 3.080000 4.029507 0.000000 3.475951 2.049109 2.109300 3.732746 2.794457 2.190483 2.830731 2.898053 2.999230 1.106647 3.026187 3.401051 3.296937 3.568692 3.328372 3.892739 2.803447 4.386688 4.667454 4.458273 3.390841 3.851816 3.910733 2.389545 0.000000 4.558444 5.617539 4.544338 5.824425 3.372772 3.519734 3.998824 2.172935 3.510545 4.232443 1.105806 2.845342 5.494255 2.176678 6.243098 6.396405 3.692719 4.712907 2.724693 7.658623 4.756560 4.159242 2.469010 3.797695 4.024895 0.000000 4.282075 4.364896 3.483640 5.227779 2.358547 2.898350 3.426558 2.190806 2.854744 3.021334 1.104704 2.861565 4.662098 2.189317 5.314134 5.601552 2.976291 4.263798 3.386573 6.645195 3.549465 4.048239 3.082588 2.634947 2.485932 1.767605 0.000000 2.504184 4.265148 2.665626 3.220812 3.364400 2.733513 4.193941 2.141066 5.033142 3.219328 3.520383 1.107814 5.235818 4.690732 4.337459 5.148883 2.106072 6.451122 2.168884 5.376904 4.530837 4.297090 2.378303 5.292084 3.962510 3.783667 3.870633 0.000000 3.876933 3.814832 5.526079 4.307983 6.796923 3.515813 2.170242 4.757007 2.879289 4.117416 5.078325 6.048789 1.105686 4.269617 3.522267 2.156217 6.364795 2.737313 7.338554 4.677631 7.666219 2.391850 4.859262 3.299523 4.300771 6.071438 5.400151 6.115346 0.000000 3.805762 2.502567 4.391731 3.941324 5.658944 3.038781 2.182567 4.400637 2.686847 2.954718 4.624426 5.481246 1.106723 4.156232 2.856114 2.164904 5.384791 3.142776 6.856299 3.962164 6.289714 3.070441 4.901533 2.480657 2.919949 5.720312 4.586742 5.695813 1.777462 0.000000 5.307811 5.753263 5.637688 6.522290 4.865241 4.015034 3.513264 3.512486 2.179553 4.699767 2.179915 4.791000 4.742588 1.107768 6.433529 6.090971 5.341493 2.751709 5.147792 7.902788 5.988819 3.779987 3.774070 2.490913 4.165801 2.512902 2.509201 5.621688 4.982848 4.792276 0.000000 4.283434 5.585702 5.503977 5.698126 5.237204 3.374041 2.826093 2.825689 2.177298 4.571573 2.183805 4.275912 4.246839 1.111141 5.865620 5.400251 5.240054 2.760631 4.705001 7.390049 6.568896 2.581212 2.579451 3.083121 4.455478 2.498376 3.104324 4.838751 4.405331 4.704925 1.780410 0.000000 3.864821 3.032874 5.163237 3.343936 7.116713 4.053890 3.552303 5.593151 4.725905 4.074686 6.359624 6.415219 2.163995 6.056441 2.169368 1.106437 6.387431 5.053695 7.910866 2.619538 7.708052 3.934785 5.847125 4.813607 4.602174 7.402551 6.496201 6.194474 2.456322 2.451032 6.893286 6.316712 0.000000 2.621104 3.361260 4.876733 2.509220 6.772541 3.289531 2.930556 4.653439 4.403629 3.902843 5.662510 5.493507 2.199723 5.433043 2.161135 1.105359 5.848368 4.874140 6.900404 3.097207 7.635529 2.871945 4.624564 4.838462 4.663495 6.582226 6.066338 5.111307 2.500355 3.093947 6.422092 5.438593 1.783317 0.000000 4.213806 4.347498 2.025074 4.295250 2.111207 3.921063 5.443299 3.531217 5.981882 3.361402 4.319792 2.198182 6.261927 5.725691 5.002569 6.197324 1.109864 7.522684 2.841305 5.697416 2.608206 5.959547 4.310611 5.782226 3.767596 4.589500 4.019866 2.409471 7.306388 6.313988 6.411329 6.264496 7.074290 6.522843 0.000000 4.996075 5.673887 6.596971 6.085655 6.955193 4.242660 2.797026 4.637406 2.197482 5.259758 4.277911 6.191448 3.311988 2.861080 5.739106 4.674638 6.875296 1.107610 7.018354 7.140466 8.069653 2.562495 4.490561 3.095180 5.117674 4.954846 4.854567 6.558223 2.817767 3.749671 3.203372 2.629812 5.237145 4.766513 7.943223 0.000000 5.304690 4.997021 6.347013 6.033015 6.867573 4.370153 2.899519 5.146550 2.216752 4.891685 4.757150 6.602150 2.740107 3.514279 5.283602 4.225583 6.899504 1.103681 7.635897 6.525489 7.722512 3.259799 5.348530 2.493102 4.563667 5.648004 4.962463 7.016948 2.268027 2.672238 3.734271 3.813415 4.519791 4.687723 7.971958 1.788804 0.000000 5.925649 5.953058 6.747057 6.936266 6.648692 4.787263 3.533212 5.028433 2.191748 5.430575 4.170939 6.507289 4.060051 2.718786 6.435891 5.592345 6.939279 1.106071 7.226742 7.809725 7.601212 3.772977 5.188583 2.548705 4.924371 4.815953 4.422178 7.122065 3.801454 4.022621 2.465484 3.005527 6.086979 5.973762 8.048462 1.787053 1.782525 0.000000 5.032193 6.061196 4.176554 5.986272 2.602553 4.354723 5.463388 2.950798 5.404773 4.645193 2.888072 2.199470 6.832925 4.358179 6.709987 7.340780 2.799896 6.802775 1.102476 7.885294 3.848527 5.692638 3.380201 5.483753 4.654780 2.327148 2.962309 3.095742 7.630624 7.026591 4.762022 4.682579 8.374572 7.511876 3.193129 7.076784 7.619872 7.018138 0.000000 4.908306 6.259667 4.162058 5.636097 3.341719 4.740015 6.100121 3.540547 6.458207 5.004270 4.162277 2.190925 7.344780 5.616272 6.652160 7.493772 2.822300 7.902161 1.106078 7.631507 4.380028 6.224640 3.781849 6.606149 5.356324 3.804432 4.334381 2.465434 8.206356 7.660218 6.234693 5.798182 8.536377 7.525529 2.665272 8.070634 8.642536 8.303424 1.782560 0.000000 4.456146 6.330242 4.669860 5.598534 3.944263 4.240567 5.295832 2.784945 5.547074 5.011952 3.283782 2.191473 6.717477 4.498088 6.584468 7.071126 3.510377 6.831675 1.106006 7.800621 5.295537 5.183676 2.599330 5.949123 5.331346 2.736771 3.872426 2.559028 7.406564 7.183948 5.138205 4.414153 8.166981 6.974642 3.852385 6.829889 7.693449 7.199828 1.795548 1.785141 0.000000 3.989937 2.724787 3.673981 2.499044 6.069463 4.505114 5.272038 5.732874 6.526383 3.755346 6.870766 5.602124 4.710082 7.391771 2.164394 3.533948 5.021986 7.556464 7.064863 1.101877 6.246688 5.814875 6.250873 6.348919 4.608051 7.760928 6.750060 5.127175 5.603452 4.755381 8.304568 7.829583 3.697435 3.959119 5.140044 7.895950 7.342784 8.491747 7.659528 7.231126 7.640306 0.000000 4.560895 2.565417 4.451153 3.320797 6.684101 4.756199 5.023893 6.214888 6.134446 3.975996 7.100779 6.471621 4.008722 7.297216 2.148757 2.926446 5.900819 6.894847 8.002246 1.103062 6.833415 5.681581 6.766470 5.858967 4.563109 8.120399 6.927174 6.195190 4.750557 3.818035 8.113706 7.798062 2.612857 3.661158 6.272028 7.317999 6.442319 7.817351 8.460485 8.362312 8.546714 1.790516 0.000000 4.092142 3.396614 4.910951 2.733654 7.286490 4.842918 5.164921 6.240140 6.558490 4.542790 7.398310 6.457284 4.278381 7.599684 2.174982 2.793513 6.220862 7.291021 7.954647 1.102855 7.679013 5.495515 6.528142 6.577023 5.405868 8.338027 7.471048 5.908228 4.893101 4.546202 8.557482 7.866768 2.647860 2.957830 6.510789 7.457021 6.949658 8.324745 8.613489 8.256763 8.330935 1.801755 1.799395 0.000000 6.535678 5.450340 3.910743 6.765276 2.066147 5.429372 6.402186 5.039027 6.094018 4.475408 4.641344 4.519090 7.153822 5.804708 6.768817 7.678810 3.355937 7.469686 4.771991 7.533995 1.101075 7.246600 6.086891 5.389893 3.873157 4.875037 3.645592 5.390364 8.113775 6.710134 5.899047 6.749042 8.372308 8.372883 3.622873 8.259605 7.867273 7.563856 4.154269 5.001053 5.783366 7.197249 7.619068 8.575173 0.000000 6.212873 5.400300 3.400833 6.232142 2.133366 5.471833 6.759071 5.086184 6.844901 4.499502 5.202794 4.082334 7.487840 6.570207 6.508475 7.677087 2.735165 8.340081 4.329051 7.084752 1.109554 7.506051 6.060765 6.299421 4.322474 5.400855 4.434976 4.685576 8.536934 7.201426 6.916132 7.370434 8.411445 8.255222 2.430739 9.002943 8.735776 8.625988 4.029257 4.191416 5.432469 6.520302 7.336820 8.070978 1.806837 0.000000 5.566837 4.033120 2.633495 5.444735 2.134779 4.650790 5.731061 4.724639 5.802347 3.362331 4.796337 4.178444 6.198610 5.896808 5.343990 6.440176 2.716470 7.218184 4.940536 5.901778 1.105825 6.644293 5.811769 5.087613 2.990974 5.335085 3.908089 4.785824 7.245495 5.736976 6.256996 6.818763 7.046646 7.184684 2.924657 7.990771 7.438176 7.549735 4.702310 5.124014 5.977646 5.495153 5.959743 6.963964 1.810797 1.804594 0.000000 C16H26O5 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 0 272.16819999999984 AuxInfo=1/0/N:18,19,20,21,14,11,13,16,9,12,7,8,17,10,15,6,5,3,2,4,1/rA:47OOOOOCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s1;s6;s6;s7;s2s3s6;s8;s8;s7;s9s11;s2s4;s13s15;s3s5s12;s9;s12;s15;s5;s7;s8;s9;s10;s11;s11;s12;s13;s13;s14;s14;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4030988 0.3154879 0.2281477 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= 15931 NPrTT= 79920 LenC2= 14709 LenP2D= 47178. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 8.32D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 257 257 257 257 257 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -999.657279016219 -999.768980326963 -0.111701310744 -1000.03678613154 -0.267805804580 -1000.04887820706 -0.012092075513 -1000.05640481398 -0.007526606922 -1000.05689867755 -0.000493863572 -1000.05692506512 -0.000026387573 -1000.05693612376 -0.000011058635 -1000.05744742438 -0.000511300626 -1000.05745002587 -0.000002601485 -1000.05744874605 0.000001279815 -1000.05745048068 -0.000001734626 -1000.05745055953 -0.000000078854 -1000.05745056186 -0.000000002330 -1000.05745056211 -0.000000000242 -1000.05745056218 -0.000000000075 -1000.05745056229 -0.000000000108 -1000.05745056 17 9.952112890837e+02 -6.382458785355e+03 2.364253064150e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 228160 IEndB= 228160 NGot= 402653184 MDV= 402510571 LenX= 402510571 LenY= 402441486 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= 402652448 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= 840000000 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= 1.47D-14 1.00D-09 XBig12= 1.80D+02 3.46D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 5.05D+01 1.01D+00. 141 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 1.49D-01 4.70D-02. 141 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 3.60D-05 2.82D-04. 70 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 2.44D-09 3.50D-06. 3 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 2.87D-13 6.59D-08. 2 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 4.13D-16 1.28D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 639 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.281 -6.867 191.149 -4.286 -0.748 152.929 302.626 -20.253 306.665 -3.351 0.575 286.767 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9093S Sat Jun 3 18:12:43 2017 -18.80807 -18.80353 -18.77035 -18.76556 -18.75992 -10.00420 -10.00044 -9.98842 -9.96311 -9.93327 -9.90865 -9.90671 -9.90469 -9.90184 -9.89825 -9.89447 -9.89027 -9.88951 -9.88571 -9.88424 -9.88016 -1.00984 -0.96532 -0.93746 -0.89931 -0.84516 -0.76396 -0.73139 -0.71604 -0.68413 -0.67962 -0.65373 -0.63387 -0.61389 -0.61028 -0.58462 -0.57076 -0.54660 -0.52847 -0.51123 -0.50408 -0.47784 -0.46417 -0.45628 -0.43989 -0.43629 -0.42120 -0.41097 -0.40391 -0.39447 -0.39391 -0.38648 -0.37708 -0.37375 -0.36445 -0.36038 -0.35560 -0.34962 -0.34706 -0.33980 -0.33775 -0.33461 -0.32985 -0.32436 -0.32185 -0.31539 -0.30586 -0.30149 -0.29815 -0.29088 -0.28654 -0.28048 -0.27754 -0.27161 -0.25723 -0.24893 -0.23752 -0.22745 -0.21676 -0.21096 -0.19181 -0.06914 0.03849 0.05220 0.06682 0.07636 0.08004 0.08591 0.09049 0.09820 0.10538 0.10891 0.11261 0.11707 0.12047 0.12445 0.13057 0.13341 0.13538 0.13736 0.14359 0.14747 0.15088 0.15521 0.15704 0.16037 0.16292 0.16643 0.17295 0.17637 0.17939 0.18313 0.18412 0.18748 0.18994 0.19184 0.19725 0.20078 0.20615 0.21448 0.22181 0.22786 0.23256 0.24070 0.24148 0.24347 0.24550 0.25475 0.25904 0.26392 0.26964 0.27630 0.28130 0.28818 0.29194 0.30118 0.30365 0.31503 0.32275 0.32941 0.34026 0.34884 0.36018 0.36333 0.36802 0.37658 0.38007 0.38363 0.39069 0.39415 0.40635 0.40872 0.41114 0.43619 0.44460 0.45386 0.46056 0.46550 0.47048 0.47873 0.48818 0.49796 0.50576 0.51643 0.52421 0.53536 0.54171 0.56079 0.56446 0.58694 0.59648 0.61189 0.62937 0.64454 0.68886 0.69965 0.71403 0.73077 0.74649 0.75247 0.78536 0.81033 0.83701 0.85147 0.85663 0.86803 0.88190 0.88997 0.89577 0.90480 0.92049 0.92753 0.93770 0.94326 0.95682 0.97086 0.98662 1.00781 1.02399 1.03185 1.03866 1.04652 1.05269 1.05858 1.06758 1.08514 1.09381 1.10284 1.10590 1.11626 1.11756 1.12340 1.13295 1.13606 1.14203 1.14566 1.15457 1.16524 1.18921 1.19609 1.22396 1.23100 1.25770 1.26339 1.28017 1.29695 1.30281 1.31043 1.33726 1.35320 1.40518 1.45882 1.50583 1.52020 1.55585 1.56622 1.70221 1.74148 1.80495 1.84572 2.01937 22.41212 22.49535 22.51752 22.54275 22.57857 22.59978 22.60849 22.63177 22.63740 22.65463 22.67374 22.69828 22.69997 22.72026 22.73301 22.76175 41.51505 41.54045 41.55677 41.57995 41.64000 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 O O O 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 H H -0.193498 -0.263967 -0.206065 -0.149471 -0.290536 0.127277 -0.077009 -0.177652 -0.033510 -0.123654 -0.484931 -0.079994 -0.477750 -0.455051 0.362037 -0.475788 -0.074039 -0.769661 -0.766138 -0.762904 -0.506590 0.228165 0.233046 0.209755 0.251488 0.216722 0.258917 0.270005 0.217239 0.224071 0.201043 0.190341 0.208797 0.238191 0.214459 0.211713 0.231309 0.214904 0.247498 0.210627 0.213161 0.256154 0.230081 0.227954 0.226886 0.206920 0.239451 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O C C C C C C C C C C C C C C C C -0.193498 -0.263967 -0.206065 -0.149471 -0.290536 0.127277 0.151156 0.055394 0.176244 0.127834 -0.009292 0.190011 -0.036441 -0.063667 0.362037 -0.028800 0.140420 -0.111735 -0.094853 -0.048715 0.166667 0.00000 1.05057920e-02 7.49594949e-01 -4.76360889e-01 2.05281459e+02 -6.86731468e+00 1.91148762e+02 -4.28573183e+00 -7.47521277e-01 1.52929245e+02 -14.5845 0.0001 0.0004 0.0006 14.5446 22.5097 63.7565 82.2605 90.5053 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 63.6330 82.1744 90.4609 103.6351 127.4887 148.4710 169.8636 185.5150 196.6120 201.9123 204.3424 223.9032 226.3450 243.1936 249.2733 255.7678 265.8769 287.7968 302.7900 314.8155 339.8990 359.9858 397.8136 400.1214 421.8695 433.8143 456.5301 466.6556 470.3650 506.9788 516.8805 545.3917 572.7956 607.3657 620.7258 633.2748 681.4951 715.8823 762.0056 792.2376 793.8550 831.9059 839.4994 841.6819 845.4216 874.2827 884.9554 911.7985 917.0734 935.5828 939.3858 958.1202 966.2664 977.5543 982.7317 1016.9497 1022.4524 1035.0661 1042.9536 1055.6573 1072.3328 1076.0707 1086.1058 1112.2464 1113.0407 1121.1512 1125.7114 1138.2693 1151.7675 1155.3929 1167.6262 1183.1868 1203.5525 1211.9416 1219.7404 1243.9801 1256.5276 1270.0202 1283.0234 1289.1013 1294.7863 1308.0804 1314.8225 1319.8179 1331.4828 1333.7928 1336.0164 1343.7461 1348.4290 1351.4820 1357.2950 1363.0630 1367.4434 1383.4270 1385.2130 1391.0255 1428.3817 1451.8620 1452.5390 1453.5121 1455.8931 1464.4467 1467.4089 1471.6674 1475.9120 1480.3462 1481.9839 1485.6539 1493.2044 2935.3926 2949.4956 2952.8431 2954.0682 2961.8088 2971.5990 2979.9439 2982.0647 2990.1820 3001.3110 3002.1332 3005.9405 3006.8317 3009.1578 3023.9685 3047.0869 3047.3941 3061.1630 3063.3041 3065.7910 3066.7904 3079.6522 3097.2064 3108.9775 3112.2285 3118.4509 3.3881 3.5578 3.2418 2.3981 1.5734 3.0206 2.4166 2.1554 1.6972 1.6305 2.2475 1.2919 1.7413 2.2444 1.6261 4.0273 3.6082 3.1752 3.2197 3.3838 4.7928 2.8834 3.6137 4.4726 3.3247 3.2908 3.8845 4.7437 3.3193 6.1008 4.2668 3.1698 3.2864 3.0792 5.0798 3.4182 4.7411 4.0645 3.3971 5.5389 3.9460 2.7856 2.0305 2.8385 3.8835 2.7032 2.5653 2.6170 3.2618 1.7280 2.1566 2.5087 2.2805 1.8805 1.9524 3.0069 2.4672 2.7758 1.8691 2.0655 2.1919 2.2977 2.4953 2.7354 1.3989 2.7886 2.0632 1.6851 2.0288 1.7601 2.7320 2.0398 1.8339 2.4817 1.6881 1.3915 1.4059 1.4858 1.3340 1.1957 1.2631 1.2346 1.2652 1.3009 1.2834 1.4020 1.4437 1.4336 1.4154 1.5769 1.4082 1.4230 1.4933 1.2334 1.2077 1.2115 1.1467 1.0720 1.0593 1.0517 1.0826 1.0848 1.0501 1.0487 1.0579 1.0535 1.0477 1.0754 1.0622 1.0804 1.0821 1.0354 1.0745 1.0714 1.0377 1.0622 1.0594 1.0597 1.0648 1.0577 1.0395 1.0841 1.0837 1.0957 1.1009 1.0991 1.0994 1.1006 1.1013 1.0990 1.0982 1.0986 1.1001 1.1014 1.1004 0.0081 0.0142 0.0156 0.0152 0.0151 0.0392 0.0411 0.0437 0.0387 0.0392 0.0553 0.0382 0.0526 0.0782 0.0595 0.1552 0.1503 0.1550 0.1739 0.1976 0.3262 0.2202 0.3369 0.4219 0.3486 0.3649 0.4770 0.6086 0.4327 0.9239 0.6716 0.5555 0.6353 0.6692 1.1532 0.8077 1.2974 1.2273 1.1622 2.0483 1.4652 1.1359 0.8431 1.1848 1.6354 1.2174 1.1837 1.2819 1.6163 0.8912 1.1212 1.3569 1.2545 1.0588 1.1109 1.8322 1.5196 1.7522 1.1979 1.3562 1.4850 1.5676 1.7342 1.9938 1.0211 2.0652 1.5404 1.2864 1.5857 1.3843 2.1945 1.6825 1.5652 2.1476 1.4797 1.2687 1.3078 1.4120 1.2939 1.1707 1.2476 1.2446 1.2887 1.3351 1.3406 1.4696 1.5183 1.5252 1.5163 1.6970 1.5284 1.5577 1.6451 1.3909 1.3654 1.3811 1.3785 1.3313 1.3168 1.3092 1.3520 1.3707 1.3323 1.3382 1.3578 1.3602 1.3558 1.3984 1.3954 5.4849 5.5467 5.3192 5.5245 5.5375 5.3990 5.5573 5.5506 5.5824 5.6513 5.6163 5.5338 5.7751 5.7815 5.9032 6.0224 6.0138 6.0696 6.0848 6.0988 6.0899 6.1366 6.2093 6.2650 6.2856 6.3051 0.6896 0.4389 0.5081 2.8584 1.5472 2.6512 6.1834 4.8716 1.1573 0.6571 1.0045 0.4678 1.0706 0.2733 0.1662 0.8808 1.1659 2.4933 0.2534 4.0527 2.0610 1.3342 3.8981 2.2757 0.9476 5.2161 4.7312 7.7687 2.3502 2.8838 3.8197 0.2300 3.4718 2.4967 1.6850 0.3022 0.1181 9.8232 46.2479 25.2335 3.2160 33.3048 11.5467 4.5532 60.0951 64.3127 3.6488 18.1160 175.5866 14.4270 118.0878 76.7542 12.4526 16.1714 14.6894 56.2295 12.0046 25.8634 6.0347 6.2762 15.0438 34.1744 18.3708 2.1021 3.0025 25.7408 2.7518 8.9358 11.9992 4.5133 2.8485 21.3703 4.3668 16.9079 9.5299 4.8665 1.5358 4.2093 1.1979 3.2241 0.6357 3.0002 1.3763 3.7899 13.1988 10.4199 0.4956 3.0420 3.2477 6.6504 2.9205 4.2867 5.7539 26.6180 13.9627 15.9181 5.8972 7.9918 11.0721 9.2438 8.6886 4.1124 10.2765 10.5465 9.6284 12.2274 10.5062 12.5616 3.4730 3.6605 12.4468 74.4188 6.6144 61.9914 53.9439 19.0732 68.2985 24.3891 15.6412 24.4767 30.3877 7.8243 25.1601 47.7069 32.8509 30.4662 27.5173 39.8474 26.6335 47.8371 35.1681 21.2718 13.4093 23.3671 12.5125 8 8 8 8 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 1 1 -0.02 -0.01 -0.02 0.02 0.06 -0.04 0.02 0.03 -0.03 -0.04 -0.01 -0.04 -0.07 -0.09 0.02 0.01 0.02 -0.02 0.03 0.01 0.04 0.00 0.03 -0.05 0.08 0.03 0.03 0.01 0.04 -0.03 0.03 -0.02 -0.12 0.01 0.03 -0.02 0.04 0.02 0.07 0.01 0.00 -0.08 -0.01 0.01 -0.02 0.01 -0.01 0.04 0.02 -0.02 0.02 0.08 0.06 0.17 0.01 0.04 -0.03 -0.03 0.01 -0.05 -0.18 -0.19 0.14 -0.01 0.00 0.05 -0.02 0.08 -0.07 0.18 0.06 0.00 0.01 0.04 -0.02 -0.02 -0.02 -0.20 0.10 -0.05 -0.13 0.02 0.06 0.01 0.05 0.00 0.13 0.09 0.06 0.06 0.04 -0.02 -0.12 -0.07 0.03 -0.07 0.01 -0.01 0.05 -0.01 -0.06 0.05 0.08 -0.04 0.07 -0.02 0.02 0.22 0.14 0.09 0.24 0.12 0.07 0.16 0.01 0.00 -0.05 0.02 0.04 0.00 0.01 0.07 -0.05 -0.04 0.02 -0.10 0.00 0.03 -0.04 -0.05 -0.03 -0.04 -0.25 -0.26 0.13 -0.14 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