Gaussian 09 GINC-KIMIK2024 CBGUSER 000185858 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 228.1586999999999 0 1 AuxInfo=1/0/N:17,18,12,15,11,9,14,16,7,10,8,13,5,6,4,3,2,1/E:(1,2)/CRV:7.3,8.3/rA:42OOOCCCCCCCCCCC3CC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s1s4;s4;s7;s5;s1s5;s8s9;s5;s3s8;s6;s6;s2s14;s13;s13;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s15;s15;s15;s16;s17;s17;s17;s18;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15070.inp" -scrdir="/scratch/" chk=000185858.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000185858 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 16 16 16 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 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 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 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 (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 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 17 17 17 18 18 18 6 10 4 16 13 42 5 6 7 9 10 12 14 15 8 19 20 11 13 21 11 22 23 24 25 26 27 28 29 30 17 18 16 31 32 33 34 35 36 37 38 39 40 41 1.4569 1.4496 1.4956 1.3853 1.4457 0.9722 1.5592 1.5862 1.5195 1.5448 1.5538 1.5243 1.5121 1.5132 1.537 1.1067 1.1167 1.5393 1.5562 1.121 1.5287 1.1062 1.1108 1.1014 1.0981 1.1061 1.1102 1.0936 1.0997 1.0981 1.5342 1.5339 1.3413 1.0711 1.1003 1.0951 1.1003 1.0746 1.0943 1.0945 1.0979 1.0977 1.0944 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 13 2 2 2 5 5 6 4 4 4 9 9 10 1 1 1 4 4 14 4 4 4 8 8 19 7 7 7 11 11 13 5 5 5 11 11 22 1 1 1 5 5 24 8 8 8 9 9 26 5 5 5 28 28 29 3 3 3 8 8 17 6 6 16 6 6 6 32 32 33 2 2 14 13 13 13 36 36 37 13 13 13 39 39 40 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 10 16 42 5 6 7 6 7 7 9 10 12 10 12 12 4 14 15 14 15 15 8 19 20 19 20 20 11 13 21 13 21 21 11 22 23 22 23 23 5 24 25 24 25 25 9 26 27 26 27 27 28 29 30 29 30 30 8 17 18 17 18 18 16 31 31 32 33 34 33 34 34 14 35 35 36 37 38 37 38 38 39 40 41 40 41 41 109.2654 108.6955 111.3033 108.0595 103.9722 102.7093 105.213 117.2017 118.4907 110.4007 101.9195 112.256 108.6148 111.4814 111.7385 105.6776 109.5298 105.2562 103.0252 117.7166 115.181 113.5194 109.3924 108.382 111.0655 108.838 105.2787 109.0224 110.967 108.7416 111.1866 109.1279 107.7404 113.2576 109.3714 108.9613 109.7638 109.351 105.8665 105.5665 108.2891 104.2493 112.6904 115.0272 110.3387 110.6757 110.629 109.1324 109.6176 110.9115 105.7684 111.9605 111.3082 110.928 108.1762 107.8148 106.4178 104.0834 108.6388 108.6694 112.2292 112.7069 110.2151 109.7364 121.0339 129.1791 111.4081 111.8033 109.9618 108.5431 107.052 107.8936 114.344 111.516 134.1383 112.0093 111.6969 110.9096 107.3352 106.9387 107.7053 110.9296 112.0735 111.7266 106.9001 107.7306 107.2271 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 6 6 6 16 16 16 4 4 42 42 42 2 2 2 6 6 6 7 7 7 2 2 2 5 5 5 7 7 7 2 2 2 5 5 5 6 6 6 4 4 4 10 10 10 12 12 12 4 4 4 9 9 9 12 12 12 4 4 4 9 9 9 10 10 10 1 1 4 4 15 15 1 1 1 4 4 4 14 14 14 4 4 4 19 19 19 20 20 20 7 7 7 13 13 13 21 21 21 7 7 7 11 11 11 21 21 21 5 5 5 22 22 22 23 23 23 3 3 3 8 8 8 18 18 18 3 3 3 8 8 8 17 17 17 6 6 31 31 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 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 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 6 6 6 10 10 10 4 4 4 16 16 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 4 14 15 5 24 25 5 6 7 14 35 8 17 18 9 10 12 9 10 12 9 10 12 1 14 15 1 14 15 1 14 15 8 19 20 8 19 20 8 19 20 11 22 23 11 22 23 11 22 23 1 24 25 1 24 25 1 24 25 28 29 30 28 29 30 28 29 30 16 31 16 31 16 31 32 33 34 32 33 34 32 33 34 11 13 21 11 13 21 11 13 21 9 26 27 9 26 27 9 26 27 3 17 18 3 17 18 3 17 18 8 26 27 8 26 27 8 26 27 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 2 35 2 35 -19.2356 91.1253 -144.4941 34.4177 -86.5006 156.008 115.3362 3.8948 -120.1624 -1.5304 178.0716 179.1192 -61.1291 58.7977 156.3207 -88.4289 31.2664 -93.0785 22.172 141.8672 40.9947 156.2452 -84.0595 110.2945 -4.6229 -132.5644 -3.2036 -118.121 113.9375 -136.5647 108.5179 -19.4236 -163.2153 72.1198 -42.1705 -44.9716 -169.6365 76.0732 82.9546 -41.7103 -156.0006 -48.0206 -170.7895 73.9187 -158.9852 78.246 -37.0459 77.4732 -45.2957 -160.5875 -34.3099 83.6962 -148.6438 82.2434 -159.7505 -32.0905 -154.3691 -36.363 91.297 -170.9225 -49.704 68.5882 64.6192 -174.1623 -55.87 -57.1304 64.0881 -177.6196 -108.0951 69.5463 4.0124 -178.3462 133.5269 -48.8317 76.3847 -161.9644 -42.1379 -40.9828 80.6681 -159.5054 -162.8761 -41.2252 78.6013 52.894 175.6801 -65.9867 176.6521 -60.5618 57.7713 -67.8944 54.8917 173.2248 -60.4918 177.8058 61.8332 176.8538 55.1514 -60.8212 58.1475 -63.5549 -179.5276 -62.7206 179.9896 54.8431 58.8053 -58.4845 176.369 178.3419 61.0521 -64.0944 60.0544 -177.6501 -61.225 -177.3943 -55.0988 61.3262 -61.6668 60.6287 177.0538 68.1624 -171.392 -51.2332 -177.3014 -56.8559 63.303 -50.7978 69.6478 -170.1934 47.0039 -72.3992 167.2286 -67.8192 172.7777 52.4054 165.9454 46.5424 -73.8299 -1.7653 178.7506 -179.158 1.3579 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 12246 NPrTT= 61176 LenC2= 11498 LenP2D= 38011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.03D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00266 0.00330 0.00413 0.00432 0.00468 0.00569 0.00653 0.00823 0.01081 0.01391 0.01547 0.01666 0.02389 0.02623 0.03108 0.03590 0.03744 0.03886 0.04113 0.04578 0.04602 0.04703 0.04801 0.04896 0.05130 0.05234 0.05471 0.05472 0.05520 0.05556 0.05564 0.05583 0.05616 0.05656 0.05719 0.05935 0.06027 0.06352 0.06640 0.07107 0.07343 0.08014 0.08210 0.08337 0.08543 0.08962 0.10002 0.10232 0.10274 0.11155 0.11946 0.12238 0.12979 0.14166 0.14681 0.15228 0.15584 0.15727 0.15995 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16010 0.16034 0.16050 0.16146 0.16189 0.16851 0.17079 0.18715 0.20687 0.21727 0.23009 0.24372 0.25330 0.27037 0.27705 0.28144 0.28474 0.28730 0.29164 0.29509 0.30049 0.30402 0.30453 0.31632 0.31835 0.32081 0.32408 0.32526 0.32738 0.32879 0.33016 0.33139 0.33157 0.33616 0.33675 0.33826 0.33904 0.33940 0.34005 0.34056 0.34244 0.34289 0.34301 0.34315 0.34354 0.34383 0.34836 0.36572 0.36772 0.37077 0.37544 0.43866 0.52559 0.53234 RFO step: Lambda=-2.52962691D-07. 1 2 0.00121443 0.00000093 0.00000052 0.00000005 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 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 2.85580 2.78703 2.89202 2.64730 2.81926 1.87251 2.96038 3.01875 2.90659 2.94462 2.92868 2.91383 2.86869 2.89582 2.93446 2.08898 2.08971 2.92862 2.95739 2.09706 2.91526 2.09459 2.09415 2.09778 2.08500 2.09007 2.08952 2.09131 2.08317 2.08718 2.92318 2.92436 2.56348 2.05904 2.08334 2.08642 2.08704 2.06202 2.09205 2.09014 2.08284 2.08329 2.09259 2.09026 1.85581 1.87310 1.89241 1.89274 1.82082 1.80964 1.83231 2.01728 2.07547 1.89764 1.76497 1.98391 1.90289 1.94225 1.96318 1.83302 1.92457 1.83718 1.79893 2.08068 1.98314 2.02699 1.88212 1.87048 1.93672 1.87772 1.86208 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0.69964 -1.39536 2.80479 2.03201 0.08602 -2.09835 -0.02690 3.10581 3.11098 -1.08029 1.01111 2.81846 -1.46332 0.64469 -1.52629 0.47512 2.58312 0.79636 2.79777 -1.37741 1.90734 -0.10863 -2.32416 -0.08205 -2.09802 1.96963 -2.37160 1.89561 -0.31992 -2.85932 1.23858 -0.76045 -0.79056 -2.97585 1.30832 1.41352 -0.77177 -2.77079 -0.93106 -3.06183 1.20649 -2.84062 1.31180 -0.70306 1.26708 -0.86369 -2.87855 -0.72444 1.36742 -2.74846 1.27295 -2.91837 -0.75107 -2.84704 -0.75518 1.41212 -3.08574 -0.98450 1.10990 1.04801 -3.13393 -1.03953 -1.09314 1.00811 3.10251 -1.85021 1.24345 0.09902 -3.09050 2.37526 -0.81427 0.94462 3.08234 -1.12309 -1.10487 1.03284 3.11060 3.05221 -1.09327 0.98449 0.82761 3.00700 -1.24326 2.98480 -1.11900 0.91392 -1.26734 0.91204 2.94496 -0.93363 -3.03532 1.20960 -3.09943 1.08206 -0.95620 1.14962 -0.95207 -2.99033 -1.08891 3.13413 0.97507 1.06619 -0.99395 3.13017 3.12441 1.06427 -1.09479 1.04223 -3.12061 -1.07701 -3.12553 -1.00517 1.03842 -1.08679 1.03356 3.07716 1.20359 -2.99429 -0.88345 -3.06071 -0.97540 1.13544 -0.87928 1.20602 -2.96632 0.88659 -1.20159 2.99780 -1.13632 3.05868 0.97488 2.96926 0.88107 -1.20272 -0.04986 3.10245 -3.14145 0.01085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000021 0.005638 0.001214 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.283516e-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 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 17 17 17 18 18 18 6 10 4 16 13 42 5 6 7 9 10 12 14 15 8 19 20 11 13 21 11 22 23 24 25 26 27 28 29 30 17 18 16 31 32 33 34 35 36 37 38 39 40 41 1.5112 1.4748 1.5304 1.4009 1.4919 0.9909 1.5666 1.5975 1.5381 1.5582 1.5498 1.5419 1.518 1.5324 1.5528 1.1054 1.1058 1.5498 1.565 1.1097 1.5427 1.1084 1.1082 1.1101 1.1033 1.106 1.1057 1.1067 1.1024 1.1045 1.5469 1.5475 1.3565 1.0896 1.1025 1.1041 1.1044 1.0912 1.1071 1.1061 1.1022 1.1024 1.1073 1.1061 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 6 4 13 2 2 2 5 5 6 4 4 4 9 9 10 1 1 1 4 4 14 4 4 4 8 8 19 7 7 7 11 11 13 5 5 5 11 11 22 1 1 1 5 5 24 8 8 8 9 9 26 5 5 5 28 28 29 3 3 3 8 8 17 6 6 16 6 6 6 32 32 33 2 2 14 13 13 13 36 36 37 13 13 13 39 39 40 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 10 16 42 5 6 7 6 7 7 9 10 12 10 12 12 4 14 15 14 15 15 8 19 20 19 20 20 11 13 21 13 21 21 11 22 23 22 23 23 5 24 25 24 25 25 9 26 27 26 27 27 28 29 30 29 30 30 8 17 18 17 18 18 16 31 31 32 33 34 33 34 34 14 35 35 36 37 38 37 38 38 39 40 41 40 41 41 106.3302 107.3209 108.4268 108.4458 104.3255 103.6849 104.9838 115.5815 118.9155 108.7265 101.1255 113.6699 109.0273 111.2825 112.4817 105.024 110.2698 105.2628 103.0712 119.214 113.6254 116.138 107.8378 107.1705 110.9658 107.5857 106.6894 109.8891 110.9728 109.3652 112.3456 108.2218 105.9024 113.9593 108.0292 108.6704 109.6263 109.5661 106.7293 104.8704 110.8736 106.6094 111.1476 113.4611 109.6946 111.5811 110.194 108.6747 108.3646 111.0579 106.862 109.9535 111.056 111.724 108.7355 107.7665 107.4846 105.0794 108.9987 109.0076 111.7102 112.0655 109.8118 109.9217 123.2766 126.7369 111.2619 111.3191 108.902 109.5368 107.628 108.066 114.9473 114.1971 130.8531 110.4883 111.2522 110.9392 107.6282 107.865 108.5379 111.0266 110.4875 111.2003 107.872 108.537 107.5853 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 10 6 6 6 16 16 16 4 4 42 42 42 2 2 2 6 6 6 7 7 7 2 2 2 5 5 5 7 7 7 2 2 2 5 5 5 6 6 6 4 4 4 10 10 10 12 12 12 4 4 4 9 9 9 12 12 12 4 4 4 9 9 9 10 10 10 1 1 4 4 15 15 1 1 1 4 4 4 14 14 14 4 4 4 19 19 19 20 20 20 7 7 7 13 13 13 21 21 21 7 7 7 11 11 11 21 21 21 5 5 5 22 22 22 23 23 23 3 3 3 8 8 8 18 18 18 3 3 3 8 8 8 17 17 17 6 6 31 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 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 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 6 6 6 10 10 10 4 4 4 16 16 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 4 14 15 5 24 25 5 6 7 14 35 8 17 18 9 10 12 9 10 12 9 10 12 1 14 15 1 14 15 1 14 15 8 19 20 8 19 20 8 19 20 11 22 23 11 22 23 11 22 23 1 24 25 1 24 25 1 24 25 28 29 30 28 29 30 28 29 30 16 31 16 31 16 31 32 33 34 32 33 34 32 33 34 11 13 21 11 13 21 11 13 21 9 26 27 9 26 27 9 26 27 3 17 18 3 17 18 3 17 18 8 26 27 8 26 27 8 26 27 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 2 35 2 -21.3985 89.0123 -148.0583 40.0596 -79.9898 160.661 116.4339 4.9357 -120.2199 -1.5403 177.9467 178.2485 -61.8875 57.9628 161.484 -83.8391 36.9388 -87.4599 27.2171 147.9949 45.6238 160.3008 -78.9214 109.2674 -6.2356 -133.192 -4.7118 -120.2149 112.8287 -135.8971 108.5998 -18.3566 -163.8431 70.9446 -43.5866 -45.3136 -170.5259 74.943 80.9789 -44.2333 -158.7645 -53.3228 -175.4075 69.1559 -162.739 75.1763 -40.2603 72.6204 -49.4643 -164.9009 -41.4848 78.382 -157.4384 72.9671 -167.166 -42.9865 -163.0987 -43.2318 80.9477 -176.8323 -56.4392 63.5575 60.0099 -179.597 -59.6002 -62.6642 57.7289 177.7256 -105.9938 71.2544 5.6869 -177.0649 136.1119 -46.6399 54.1663 176.6498 -64.3049 -63.25 59.2335 178.2788 174.9179 -62.5986 56.4467 47.4468 172.3136 -71.2142 171.0503 -64.0829 52.3893 -72.5859 52.2808 168.753 -53.507 -173.9374 69.2831 -177.5796 61.99 -54.7895 65.8557 -54.5747 -171.3542 -62.4802 179.4742 55.761 60.9887 -57.0569 179.2299 178.9353 60.8897 -62.8235 59.6993 -178.8037 -61.7182 -179.0997 -57.6028 59.4828 -62.287 59.21 176.2955 68.9963 -171.5184 -50.5829 -175.3305 -55.8451 65.0904 -50.3552 69.1302 -169.9344 50.8581 -68.7858 171.8169 -65.0254 175.3307 55.9334 170.2042 50.5602 -68.8371 -2.8662 177.7525 -179.9953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.1586999999999 AuxInfo=1/0/N:17,18,12,15,11,9,14,16,7,10,8,13,5,6,4,3,2,1/E:(1,2)/CRV:7.3,8.3/rA:42OOOCCCCCCCCCCC3CC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s1s4;s4;s7;s5;s1s5;s8s9;s5;s3s8;s6;s6;s2s14;s13;s13;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s15;s15;s15;s16;s17;s17;s17;s18;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.311580 0.000000 6.298291 4.845830 0.000000 2.426461 1.495565 4.221872 0.000000 2.392613 2.472579 4.657471 1.559209 0.000000 1.456930 2.428660 5.466473 1.586218 2.499044 0.000000 3.713171 2.354921 2.867576 1.519536 2.627971 2.669193 0.000000 4.139981 3.756703 2.367850 2.556461 3.040025 3.434722 1.537025 0.000000 3.078195 3.801257 4.247937 2.548888 1.544812 3.316208 2.960761 2.523464 0.000000 1.449580 3.115746 6.131088 2.417917 1.553838 2.370141 3.811627 4.247525 2.516602 0.000000 4.219247 4.132119 2.830906 2.934138 2.566769 3.986244 2.504809 1.539271 1.528687 3.872352 0.000000 3.715752 2.709901 4.877916 2.560240 1.524271 3.774443 3.381909 3.946582 2.536617 2.547987 3.232029 0.000000 5.664712 4.868124 1.445740 3.921988 4.496350 4.828739 2.548695 1.556163 3.907971 5.786599 2.553897 5.155674 0.000000 2.425306 2.291267 6.358072 2.425648 3.461396 1.512121 3.498011 4.636173 4.618569 3.152328 5.262912 4.349848 5.887359 0.000000 2.360642 3.682287 5.541290 2.653027 3.602653 1.513194 3.048433 3.368541 3.877873 3.563831 4.254857 5.012265 4.560407 2.554089 0.000000 3.251004 1.385287 6.017018 2.341776 3.384511 2.335672 3.323304 4.713946 4.748819 3.443060 5.252896 3.820810 5.851743 1.341284 3.557634 0.000000 6.495699 6.232194 2.421082 5.119688 5.406046 5.886335 3.920579 2.565491 4.421344 6.615253 3.032711 6.113451 1.534179 7.111150 5.430446 7.212696 0.000000 6.191634 5.198404 2.421342 4.451275 5.422474 5.097954 3.000684 2.572446 5.095703 6.577341 3.928191 6.162672 1.533932 5.925669 4.582685 5.938342 2.516549 0.000000 4.106820 2.682112 3.306960 2.156486 3.552393 2.801658 1.106671 2.193160 3.949532 4.506544 3.481553 4.355186 2.812694 3.364961 2.857254 3.286027 4.239316 2.654154 0.000000 4.545351 2.408915 2.457111 2.150842 3.002992 3.560036 1.116668 2.172047 3.438223 4.365076 2.798875 3.234366 2.736104 4.139213 4.128566 3.603473 4.174542 3.251542 1.767190 0.000000 3.808686 4.214849 3.340680 2.851740 3.375416 3.187008 2.174028 1.121034 2.748299 4.241190 2.181040 4.578680 2.177494 4.524301 2.694105 4.915374 2.798255 2.832254 2.508210 3.093495 0.000000 3.765032 4.582586 4.885868 3.501971 2.178010 4.264100 3.973270 3.483831 1.106193 2.903180 2.168909 2.668118 4.714548 5.492113 4.900119 5.556843 5.029179 6.025832 5.006311 4.281815 3.750775 0.000000 2.683873 4.301405 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1.17448 0.81391 0.74652 0.46241 0.90057 0.87068 0.73363 0.08744 -0.02433 -0.07750 1.17429 0.81418 0.74655 0.45224 0.88362 0.86905 0.90116 0.21750 0.25374 0.00472 1.17419 0.81420 0.72680 0.70297 0.92375 0.91462 0.89987 0.20922 0.20370 0.19022 1.17449 0.81407 0.77968 0.43256 0.78214 0.78293 0.99014 0.12107 0.15724 0.13455 1.17421 0.81421 0.72558 0.69767 0.89641 0.92667 0.90840 0.20155 0.23183 0.20743 1.17421 0.81421 0.72533 0.70387 0.92407 0.87701 0.93205 0.22573 0.13777 0.27931 0.51589 0.26441 0.50227 0.21931 0.51520 0.28619 0.51524 0.27991 0.51340 0.26591 0.51868 0.27162 0.51909 0.25203 0.51750 0.27687 0.50976 0.25052 0.51574 0.27411 0.50896 0.23661 0.51438 0.25799 0.51757 0.21701 0.51626 0.26670 0.51301 0.26874 0.50837 0.25000 0.52067 0.22590 0.51583 0.27562 0.51394 0.26579 0.51270 0.24247 0.51272 0.23434 0.51565 0.27436 0.51398 0.26303 0.49718 0.16520 2.6655 0.7069 0.2994 2.7738 -101.0149 -105.6478 -113.5690 2.0912 4.0939 -0.7397 5.7290 1.0961 -6.8252 2.0912 4.0939 -0.7397 30.5675 -4.1598 -14.0748 -22.5749 19.7028 -32.5137 -4.6355 7.9493 0.0367 -1.1289 -3206.8532 -1326.3760 -872.7393 -20.4406 -87.3575 -38.3463 -31.7382 -34.7236 -30.9660 -770.9633 -704.3559 -357.0128 -32.5818 -22.7968 -29.1565 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1586999999999 AuxInfo=1/0/N:17,18,12,15,11,9,14,16,7,10,8,13,5,6,4,3,2,1/E:(1,2)/CRV:7.3,8.3/rA:42OOOCCCCCCCCCCC3CC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s1s4;s4;s7;s5;s1s5;s8s9;s5;s3s8;s6;s6;s2s14;s13;s13;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s15;s15;s15;s16;s17;s17;s17;s18;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.371070 0.000000 6.396399 4.902076 0.000000 2.467232 1.530391 4.276498 0.000000 2.397945 2.512643 4.658554 1.566566 0.000000 1.511222 2.470575 5.558890 1.597452 2.509982 0.000000 3.772789 2.412805 2.922659 1.538100 2.626923 2.700677 0.000000 4.240762 3.848987 2.426875 2.623254 3.093784 3.500692 1.552848 0.000000 2.984498 3.854397 4.315697 2.539608 1.558225 3.241431 2.949076 2.557419 0.000000 1.474833 3.077000 6.160331 2.406850 1.549788 2.390037 3.822186 4.346310 2.530717 0.000000 4.203231 4.251812 2.930912 2.985532 2.600060 3.980702 2.539782 1.549758 1.542689 3.913401 0.000000 3.779939 2.820034 4.728864 2.602154 1.541934 3.850251 3.359630 3.925738 2.559260 2.570402 3.220752 0.000000 5.786429 4.932985 1.491889 3.978524 4.526275 4.918402 2.569075 1.564982 3.957042 5.871159 2.587491 5.068550 0.000000 2.485515 2.325030 6.443060 2.439917 3.497388 1.518043 3.532089 4.696407 4.582157 3.158000 5.292355 4.491853 5.960350 0.000000 2.418945 3.758029 5.710568 2.699934 3.635136 1.532400 3.118611 3.456449 3.795312 3.628421 4.236547 5.084591 4.711062 2.552884 0.000000 3.301762 1.400889 6.092703 2.362450 3.425695 2.355417 3.372849 4.791065 4.762147 3.408508 5.337034 3.975165 5.921056 1.356537 3.592960 0.000000 6.628444 6.319203 2.474095 5.193409 5.464270 5.981846 3.948105 2.575460 4.496370 6.744643 3.051682 6.044049 1.546879 7.190893 5.569102 7.295793 0.000000 6.351726 5.247832 2.474747 4.508226 5.460932 5.210026 3.020050 2.581382 5.138170 6.674976 3.963025 6.099788 1.547506 6.005830 4.774434 5.998806 2.531854 0.000000 4.171347 2.703478 3.400785 2.151606 3.543405 2.823445 1.105438 2.204938 3.919732 4.508344 3.505709 4.340482 2.859212 3.373281 2.932900 3.302299 4.282939 2.704116 0.000000 4.571302 2.451375 2.462547 2.143092 2.965438 3.574794 1.105824 2.161437 3.432698 4.320517 2.853727 3.161666 2.711102 4.172433 4.188390 3.655438 4.167405 3.226570 1.773966 0.000000 4.018755 4.340834 3.373893 2.970408 3.516102 3.321443 2.187602 1.109714 2.829167 4.467948 2.169966 4.644276 2.152285 4.626866 2.827278 5.023990 2.769796 2.793219 2.491591 3.075191 0.000000 3.617490 4.644874 4.953890 3.494251 2.173879 4.176340 3.972637 3.514370 1.108409 2.873799 2.181086 2.695011 4.762295 5.451390 4.795397 5.576980 5.100457 6.070518 4.987961 4.295512 3.818941 0.000000 2.533447 4.285553 4.956065 2.834010 2.182132 2.967025 3.319871 2.817270 1.108179 2.597893 2.180138 3.491879 4.278747 4.436134 3.189771 4.927496 4.684023 5.301095 4.087747 4.066946 2.636716 1.778700 0.000000 2.138725 2.890835 6.727014 2.804947 2.208056 2.815044 4.312184 5.117532 3.501311 1.110096 4.780622 2.720925 6.584221 3.031551 4.243247 3.020166 7.595001 7.290482 4.909331 4.652822 5.333108 3.789773 3.688657 0.000000 2.079124 4.147158 6.762773 3.392751 2.231755 3.319878 4.685006 4.937324 2.692289 1.103334 4.219769 3.041395 6.459380 4.168755 4.338964 4.494126 7.137311 7.403675 5.445022 5.176744 4.999872 2.638224 2.661243 1.809750 0.000000 4.865880 5.332763 3.370358 3.998965 3.533907 4.786987 3.503584 2.192808 2.162939 4.676815 1.106017 4.167216 2.853922 6.190879 4.794032 6.360828 2.713006 4.287137 4.355001 3.862556 2.472236 2.478042 2.487553 5.636158 4.789507 0.000000 4.915431 4.333708 2.513801 3.369316 2.884299 4.651172 2.839434 2.172963 2.197351 4.352787 1.105729 2.939140 2.772719 5.799243 5.116885 5.589790 3.318745 4.215472 3.869400 2.709742 3.075335 2.531269 3.105933 5.062049 4.674086 1.776341 0.000000 4.212845 3.863970 5.435791 3.551914 2.183333 4.615219 4.334902 4.652548 2.802938 2.841809 3.635050 1.106674 5.791065 5.327329 5.812195 4.910531 6.569643 6.960303 5.356423 4.176477 5.314165 2.479372 3.722442 3.023751 2.905431 4.388217 3.321872 0.000000 4.025106 2.457110 5.352081 2.841481 2.194121 3.996622 3.758777 4.655034 3.524457 2.817773 4.196495 1.102369 5.762277 4.253870 5.396168 3.490375 6.888354 6.610617 4.576891 3.463508 5.362888 3.729470 4.340790 2.519599 3.438828 5.199118 3.905346 1.795452 0.000000 4.577342 3.114234 3.861503 2.907739 2.204125 4.388711 3.135926 3.590852 2.825794 3.536722 2.920181 1.104486 4.452753 5.070014 5.465695 4.449614 5.438223 5.539194 4.153627 2.647116 4.501123 3.017611 3.876708 3.762005 4.025799 3.871437 2.310286 1.786215 1.779531 0.000000 2.996013 3.368915 7.434988 3.495529 4.474398 2.303644 4.523803 5.609009 5.480885 3.889009 6.248858 5.507801 6.852357 1.089597 2.915074 2.189889 8.034075 6.772260 4.231894 5.212314 5.392956 6.323616 5.184942 3.701271 4.785449 7.083559 6.826668 6.279872 5.230816 6.139142 0.000000 2.618440 4.346204 5.460908 3.010681 3.596578 2.188360 3.240309 3.066811 3.296045 3.719647 3.672111 5.098201 4.340182 3.505846 1.102455 4.447279 4.936306 4.625366 3.284474 4.335186 2.235762 4.244439 2.509941 4.558970 4.219897 4.021395 4.678954 5.701010 5.618734 5.423284 3.939331 0.000000 3.407902 3.853949 5.382891 2.982894 4.217485 2.190313 2.939559 3.371654 4.399323 4.475267 4.497330 5.537379 4.341916 2.852744 1.104084 3.699753 5.303347 4.074581 2.387059 3.968705 2.772483 5.472806 3.942563 5.002084 5.282668 5.075617 5.299283 6.385823 5.800410 5.743071 3.210081 1.802361 0.000000 2.670437 4.501456 6.810129 3.616084 4.442539 2.159742 4.195923 4.542398 4.647031 4.084923 5.246928 5.909107 5.773873 2.768099 1.104413 4.033077 6.555194 5.748671 3.937459 5.244058 3.837149 5.557159 3.910058 4.605020 4.696530 5.736619 6.156577 6.570155 6.140745 6.406617 2.707156 1.781174 1.787459 0.000000 4.290022 2.099105 6.781122 3.367326 4.339869 3.430395 4.245764 5.735709 5.752830 4.282627 6.291381 4.620466 6.749492 2.228755 4.607856 1.091176 8.185405 6.729656 4.095654 4.335378 6.035249 6.511864 5.984842 3.682893 5.332577 7.344958 6.431798 5.534525 3.921789 5.055378 2.722468 5.509631 4.619805 4.957084 0.000000 7.674446 7.123808 2.805935 6.114738 6.472766 6.935825 4.756677 3.537183 5.571047 7.794043 4.090216 6.952072 2.194819 8.062147 6.478746 8.104139 1.107064 2.704540 4.958198 4.843123 3.753308 6.152981 5.788780 8.605808 8.219008 3.760624 4.199315 7.500157 7.752430 6.249777 8.894380 5.902585 6.086201 7.452038 8.933799 0.000000 6.447167 6.627117 3.442483 5.362863 5.664894 5.866317 4.251802 2.806761 4.587020 6.768616 3.352112 6.482318 2.203751 7.146301 5.205839 7.454117 1.106052 2.867964 4.480195 4.721565 2.545582 5.227504 4.508535 7.693370 7.108964 2.863099 3.917529 6.985310 7.343887 6.034671 7.888827 4.456907 4.976970 6.089791 8.406521 1.786219 0.000000 6.711353 6.530770 2.663300 5.375278 5.330060 6.271551 4.299021 2.874318 4.209364 6.636862 2.751684 5.760096 2.196883 7.554297 6.028037 7.612357 1.102194 3.494031 4.865584 4.420549 3.215383 4.593204 4.520558 7.515425 6.894511 2.178428 2.861158 6.121990 6.697549 5.129171 8.449604 5.315732 5.935614 7.021899 8.515751 1.785799 1.792583 0.000000 6.232446 4.624069 2.667563 4.180340 5.322796 4.948124 2.716981 2.882353 5.320782 6.512779 4.305037 5.859762 2.198721 5.496176 4.711765 5.324311 3.495155 1.102431 2.177566 2.758921 3.247578 6.298623 5.565974 6.977001 7.358462 4.862332 4.447578 6.822187 6.198631 5.311874 6.269418 4.808456 3.928457 5.677821 5.937454 3.694093 3.901263 4.343494 0.000000 7.449331 6.241925 2.804974 5.574118 6.469818 6.316897 4.059328 3.541747 6.075803 7.736870 4.775586 6.997214 2.195575 7.080877 5.846215 7.020274 2.706371 1.107350 3.755050 4.103102 3.771186 6.939628 6.274969 8.351514 8.440115 4.961816 4.903956 7.826956 7.517940 6.332191 7.833391 5.659808 5.109346 6.791389 7.692025 2.406769 3.139906 3.693391 1.786301 0.000000 6.138744 5.516396 3.443002 4.640561 5.664260 5.001883 3.322339 2.814203 5.273722 6.695959 4.269143 6.541822 2.203700 5.834584 4.260702 6.065330 2.864889 1.106118 2.837059 3.836568 2.574682 6.259284 5.203221 7.368210 7.403242 4.497675 4.767912 7.389319 7.062859 6.136488 6.472094 4.078915 3.494649 5.126677 6.857216 3.133110 2.762002 3.898862 1.792820 1.786013 0.000000 7.359240 5.757253 0.990889 5.217721 5.646868 6.468712 3.807983 3.301662 5.275749 7.149531 3.841629 5.654761 2.035228 7.300754 6.531272 6.919834 2.656545 2.626258 4.121448 3.308808 4.137700 5.874561 5.889142 7.700554 7.750835 4.127693 3.396260 6.339529 6.240183 4.731377 8.269536 6.280445 6.103712 7.618325 7.548098 2.575056 3.699024 2.919380 2.876240 2.543392 3.674457 0.000000 0.7081110 0.3140816 0.2909357 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= 225 226 227 227 227 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 12246 NPrTT= 61176 LenC2= 11474 LenP2D= 37841. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.12D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 225 225 226 227 227 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -810.142552175258 -810.255500811655 -0.112948636398 -810.531952558885 -0.276451747230 -810.539538125978 -0.007585567093 -810.561644864470 -0.022106738491 -810.564545469018 -0.002900604548 -810.564676196338 -0.000130727321 -810.564686026440 -0.000009830102 -810.564913929254 -0.000227902814 -810.564914973717 -0.000001044463 -810.564914918297 0.000000055420 -810.564915213998 -0.000000295701 -810.564915241530 -0.000000027532 -810.564915243616 -0.000000002085 -810.564915243826 -0.000000000210 -810.564915243832 -0.000000000006 -810.564915243843 -0.000000000011 -810.564915244 17 8.073177502835e+02 -4.959583093378e+03 1.807283824610e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 939524096 MDV= 598572104 LenX= 598572104 LenY= 598519679 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.04868780e+00 2.78105504e-01 1.17808777e-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 8 8 8 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 -0.004675594 -0.005712554 0.023367590 0.003163036 -0.003530279 -0.015227785 -0.009731741 -0.014221981 -0.020340470 -0.005049411 0.003756655 -0.002253602 -0.006806110 -0.005242601 0.005754864 0.003780529 0.003912862 -0.006641157 0.007940578 0.001670875 -0.004289699 0.006003356 0.001874281 0.004991088 0.000472877 -0.001832196 0.007763906 -0.002620193 0.000759858 -0.002815764 0.004621986 -0.004639049 -0.000994822 0.001095636 0.000768858 -0.009627922 0.001364069 0.005357021 0.010134052 0.003136862 0.003566850 0.009205449 0.005090684 0.006598346 0.008380330 0.000426335 -0.001949549 -0.006254833 -0.001458482 -0.005166397 0.004701872 -0.005101991 0.004967175 -0.000242433 -0.003050120 -0.000670979 0.001648099 -0.001589036 -0.000702515 0.007083232 0.006401500 -0.004434194 -0.006763919 -0.001740612 -0.001173387 -0.001442605 0.000448783 0.000753266 -0.000594508 -0.002443861 -0.004313420 -0.006978157 0.000784379 -0.006921543 -0.002769408 -0.002030181 -0.000083985 0.001175449 -0.000450244 0.002185135 0.002077946 -0.001524603 -0.007495698 0.003609517 -0.001448669 0.000124073 0.000008212 0.004166713 -0.001203365 -0.002331921 -0.009737672 0.008749859 0.002850023 -0.002030583 0.000476870 0.002059315 0.002543278 0.005136650 -0.002591351 -0.003406539 0.000206787 0.000498595 -0.009423995 0.006487163 -0.006568829 0.006605497 0.004476881 -0.003183136 -0.001664745 0.002450039 0.007232830 -0.000224351 -0.003078834 -0.000624982 -0.002530477 0.000493608 -0.002798194 0.008571751 -0.000159859 -0.000394869 -0.002349420 0.003193153 0.006830847 0.014470777 0.004566121 -0.003642848 0.023367590 0.005674047 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -810.578326183048 -810.578352650275 -0.000026467226 -810.578352467810 0.000000182465 -810.578352830632 -0.000000362822 -810.578352842611 -0.000000011978 -810.578352845598 -0.000000002987 -810.578352845835 -0.000000000237 -810.578352845887 -0.000000000052 -810.578352845884 0.000000000003 -810.578352846 9 8.064917850191e+02 -4.925648344547e+03 1.790857514519e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 939524096 MDV= 598572104 LenX= 598572104 LenY= 598519679 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= 26106 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.778316 -18.754004 -18.746856 -9.960674 -9.957279 -9.955976 -9.946342 -9.925485 -9.909423 -9.901912 -9.888802 -9.888102 -9.886900 -9.885533 -9.884796 -9.884121 -9.882229 -9.873932 -0.961366 -0.921611 -0.916853 -0.759708 -0.725123 -0.713736 -0.680289 -0.674699 -0.642894 -0.625802 -0.612790 -0.596018 -0.571788 -0.544235 -0.523107 -0.503698 -0.490918 -0.473884 -0.439205 -0.429285 -0.423512 -0.418221 -0.402924 -0.399109 -0.384916 -0.383931 -0.373297 -0.372236 -0.362908 -0.356911 -0.349670 -0.344874 -0.342100 -0.332502 -0.329576 -0.322153 -0.321438 -0.317149 -0.310020 -0.305342 -0.298409 -0.287629 -0.286218 -0.276771 -0.262606 -0.259522 -0.255771 -0.247056 -0.216020 -0.198679 -0.178254 -0.013540 0.036915 0.055157 0.072508 0.078268 0.088045 0.092788 0.095730 0.108489 0.112490 0.113723 0.120129 0.121628 0.130844 0.132898 0.135636 0.139286 0.143455 0.146773 0.150238 0.151412 0.158544 0.163576 0.167005 0.167682 0.173770 0.176939 0.184909 0.186005 0.195939 0.198795 0.203899 0.206487 0.215221 0.216599 0.220575 0.228441 0.232731 0.245083 0.248670 0.254076 0.261900 0.270564 0.278814 0.288512 0.294326 0.300979 0.304365 0.317458 0.324872 0.329228 0.333955 0.335809 0.346495 0.355601 0.364388 0.370511 0.372371 0.379433 0.386610 0.391666 0.396780 0.404690 0.410550 0.415652 0.430590 0.434308 0.452258 0.461827 0.467725 0.475738 0.485787 0.497853 0.504537 0.524116 0.530629 0.544075 0.547889 0.557050 0.565916 0.601369 0.618871 0.631075 0.642520 0.680251 0.697166 0.713272 0.733820 0.745303 0.775438 0.789753 0.819533 0.826139 0.835780 0.842415 0.873341 0.890487 0.902600 0.918232 0.928978 0.943174 0.946803 0.951276 0.961639 0.986832 1.007690 1.017786 1.040952 1.049713 1.058667 1.073165 1.077715 1.095512 1.106413 1.122460 1.130304 1.133560 1.137295 1.146561 1.156245 1.167697 1.170514 1.186652 1.199147 1.213376 1.224122 1.244090 1.267011 1.282896 1.312362 1.316099 1.345565 1.383088 1.423720 1.435057 1.467883 1.527250 1.571014 1.727987 1.812693 1.844149 22.399227 22.465899 22.521143 22.566416 22.617367 22.632951 22.641426 22.649404 22.656394 22.671653 22.700354 22.709165 22.723823 22.735291 22.746043 41.534858 41.584309 41.589050 29.116030 29.118290 29.117192 15.961846 15.958479 15.959582 15.956297 15.957241 15.957923 15.957578 15.955439 15.955431 15.955147 15.956640 15.954260 15.955281 15.956736 15.955965 2.367144 2.484440 2.438965 1.443239 1.491690 1.706185 1.563469 1.493891 1.553025 1.364972 1.415447 1.532080 1.472941 1.466516 1.437491 1.493045 1.514425 1.403740 1.269325 1.163253 1.353943 1.118609 1.345868 1.182939 1.214594 1.140721 1.162520 1.256719 1.267269 1.175190 1.081109 1.217877 1.236184 1.220138 1.274777 1.381418 1.294772 1.448906 1.398894 1.482268 1.432480 1.440928 1.628040 1.822336 1.504518 1.639877 1.642975 1.736642 2.260651 2.094653 2.007435 1.720738 1.384232 2.086751 1.657659 1.152782 1.250485 1.451166 1.264551 1.422800 1.690396 1.431720 1.182095 1.149815 1.259590 1.273993 1.236919 1.288371 1.236527 1.255683 1.321647 1.526974 1.252135 1.405843 1.177419 1.322693 1.300859 1.243268 1.365291 1.276720 1.197436 1.394678 1.358737 1.397350 1.314143 1.205978 1.318969 1.572958 1.432016 1.597977 1.148351 1.659852 1.584696 1.488315 1.568551 1.704139 1.559926 1.753658 1.609718 1.531415 1.336813 1.662533 1.698537 1.889398 1.920609 2.005063 1.680185 1.985719 1.732876 2.175743 1.983153 2.321856 2.119932 1.781327 2.407010 2.142014 1.684143 2.295248 2.421115 2.359670 2.272812 2.077364 1.992222 2.163818 2.314083 2.021140 1.953088 2.073264 2.003008 2.307494 1.961574 1.943154 2.093257 2.592123 2.463232 2.088928 2.258026 2.074959 2.083540 2.501032 2.242967 2.438885 2.581949 2.805530 2.430264 2.744110 2.826578 2.784611 2.966174 2.913616 2.839004 2.893527 2.945165 3.129540 2.844649 2.798921 2.911801 2.709601 2.765931 3.043237 2.885769 2.842336 2.814393 2.861744 2.778825 2.675755 2.734771 2.669455 2.712849 2.755204 2.713689 2.789991 2.961772 2.779233 2.815475 2.897001 2.759722 2.920065 3.061908 2.819464 2.832660 2.707384 3.003357 2.928329 2.959399 3.090314 3.266421 3.205409 3.185117 5.016194 5.442454 5.375486 57.403195 57.411369 57.412583 57.417030 57.401069 57.403968 57.401301 57.393383 57.389813 57.402556 57.402231 57.388244 57.378876 57.395445 57.390656 105.848261 105.842326 105.842579 8.064917850191D+02 PT3533.700S 2017-10-10T07:04:10.000+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 42 O O O 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 -0.238957 -0.270198 -0.473942 0.116060 0.343367 0.249445 -0.571229 -0.003410 -0.487301 -0.447234 -0.493666 -0.803560 0.312192 -0.317029 -0.759529 -0.168860 -0.783955 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22.64143 22.64940 22.65639 22.67165 22.70035 22.70917 22.72382 22.73529 22.74604 41.53486 41.58431 41.58905 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.77832 -18.75400 -18.74686 -9.96067 -9.95728 -9.95598 -9.94634 -9.92549 -9.90942 -9.90191 -9.88880 -9.88810 -9.88690 -9.88553 -9.88480 -9.88412 -9.88223 -9.87393 -0.96137 -0.92161 -0.91685 -0.75971 -0.72512 -0.71374 -0.68029 -0.67470 -0.64289 -0.62580 -0.61279 -0.59602 -0.57179 -0.54424 -0.52311 -0.50370 -0.49092 -0.47388 -0.43920 -0.42928 -0.42351 -0.41822 -0.40292 -0.39911 -0.38492 -0.38393 -0.37330 -0.37224 -0.36291 -0.35691 -0.34967 -0.34487 -0.34210 -0.33250 -0.32958 -0.32215 -0.32144 -0.31715 -0.31002 -0.30534 -0.29841 -0.28763 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|42 H 1S|2S 1.13247 0.85924 0.95051 0.92610 1.28139 0.97129 1.13361 0.43899 0.20649 0.35278 1.13242 0.85923 0.94860 0.94000 1.10995 1.17765 1.11422 0.28992 0.36205 0.33814 1.13236 0.85944 0.94213 0.93591 1.09683 1.27787 1.05728 0.33058 0.50723 0.34114 1.17458 0.81357 0.73350 0.63503 0.86675 0.88823 0.71475 0.04639 0.02315 -0.01998 1.17437 0.81390 0.72647 0.50582 0.86295 0.84054 0.87352 -0.06755 -0.00764 -0.02788 1.17453 0.81379 0.74512 0.50166 0.83577 0.79434 0.86528 0.04444 -0.03932 0.02275 1.17423 0.81404 0.71725 0.69620 0.84712 0.91397 0.92180 0.04781 0.23268 0.20904 1.17433 0.81399 0.72039 0.61131 0.84729 0.87294 0.89375 -0.02756 0.00736 0.10734 1.17428 0.81410 0.71806 0.66859 0.85711 0.90959 0.89433 0.06301 0.19150 0.17198 1.17442 0.81402 0.74228 0.66411 0.91780 0.81650 0.85039 0.13266 0.13039 0.17896 1.17425 0.81416 0.71769 0.66754 0.87591 0.86259 0.93148 0.11488 0.10849 0.23323 1.17422 0.81426 0.72185 0.72281 0.93326 0.90015 0.88362 0.26761 0.19945 0.16606 1.17456 0.81390 0.74455 0.48801 0.89457 0.85815 0.72099 0.09117 -0.02223 -0.06262 1.17433 0.81419 0.74572 0.46674 0.87543 0.86182 0.89455 0.21761 0.24003 0.01033 1.17422 0.81423 0.72677 0.70733 0.91926 0.91251 0.88943 0.21764 0.21165 0.17686 1.17453 0.81409 0.77814 0.45003 0.78117 0.77636 0.97500 0.12480 0.15916 0.12670 1.17424 0.81424 0.72406 0.70834 0.88810 0.92519 0.89984 0.19417 0.23460 0.20081 1.17424 0.81424 0.72403 0.70951 0.91859 0.86879 0.92614 0.22263 0.13517 0.27385 0.51607 0.27116 0.50644 0.21564 0.51855 0.25926 0.51405 0.28985 0.51301 0.26124 0.51397 0.27947 0.51604 0.26022 0.51720 0.27617 0.51165 0.24721 0.51065 0.28690 0.50864 0.24657 0.51123 0.25644 0.50998 0.23559 0.51178 0.26480 0.50960 0.27644 0.50871 0.25847 0.51312 0.23986 0.51088 0.28744 0.50926 0.27577 0.51053 0.23967 0.51091 0.23323 0.51068 0.28677 0.50915 0.27463 0.49012 0.17501 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 O O O 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 -0.252869 -0.272179 -0.480784 0.124032 0.305496 0.241659 -0.574144 -0.021147 -0.462545 -0.421530 -0.500218 -0.783280 0.298974 -0.300759 -0.749917 -0.159965 -0.763576 -0.767193 0.212764 0.277916 0.222192 0.196093 0.225751 0.206557 0.223745 0.206629 0.241135 0.202456 0.244790 0.232329 0.254436 0.223419 0.213957 0.232818 0.247011 0.201686 0.214970 0.249792 0.255860 0.202543 0.216223 0.334871 0.00000 1.06685844e+00 3.60287444e-01 1.54839720e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7117 0.9158 0.3936 2.8891 -101.1709 -105.3210 -114.1557 1.6255 4.7828 -0.2308 5.7117 1.5615 -7.2732 1.6255 4.7828 -0.2308 32.7192 -4.6503 -12.4921 -24.4933 23.7540 -34.9404 -1.8163 9.4393 -0.1962 -2.7181 -3310.5797 -1329.8900 -904.1207 -22.4820 -59.8573 -29.6020 -31.9896 -8.9206 -26.5488 -780.9726 -724.8620 -362.0929 -30.0516 -11.5756 -29.4386 0 -810.5783528 3.717E-9 2.798E-5 4.2464828,1.1609581,-5.4074409,1.2085324,3.5558992,-0.1716212 C01 [X(C15H24O3)] 1.0668584 0.3602874 0.1548397 @ 0.000032132 0.000041060 0.000022135 0.000054572 -0.000033903 -0.000000570 0.000041601 0.000003562 -0.000011379 -0.000047405 0.000004503 -0.000092788 0.000027448 0.000008427 -0.000073499 -0.000051040 -0.000067518 0.000026379 -0.000051931 0.000028495 -0.000003800 -0.000057478 0.000003213 -0.000016934 0.000000384 0.000015852 0.000016669 -0.000014618 -0.000083201 0.000041464 -0.000001163 -0.000035852 -0.000017467 0.000011610 -0.000021607 -0.000038226 -0.000004847 -0.000009337 0.000014319 0.000026034 -0.000012994 0.000051900 0.000001176 0.000062168 0.000050603 -0.000013269 0.000041977 -0.000034777 0.000016676 -0.000030297 0.000011029 0.000072748 0.000079623 -0.000012148 -0.000020858 -0.000037902 0.000031450 -0.000000234 -0.000012965 -0.000001869 0.000005152 -0.000010687 0.000007573 0.000010891 0.000007482 -0.000004564 0.000001863 0.000001857 -0.000001869 0.000001070 0.000007424 -0.000031637 -0.000025918 0.000022732 -0.000040774 0.000002057 -0.000002338 0.000024442 0.000003240 0.000011124 0.000006270 0.000000304 0.000019752 -0.000000647 0.000000944 0.000014394 0.000004383 0.000002866 0.000007068 0.000029037 -0.000005695 -0.000003828 -0.000031500 -0.000024285 0.000013660 -0.000007910 -0.000003326 -0.000018205 0.000004284 0.000002711 -0.000010437 -0.000013732 0.000008830 0.000001480 0.000007892 -0.000008826 -0.000005966 0.000010398 -0.000008958 0.000017416 -0.000000634 -0.000004046 0.000012779 0.000001704 0.000047071 -0.000010628 0.000023430 -0.000018800 -0.000009099 0.000025374 -0.000003466 -0.000015789 0.000016159 -0.000005215 0.000006504 0.000009829 228.1586999999999 AuxInfo=1/0/N:17,18,12,15,11,9,14,16,7,10,8,13,5,6,4,3,2,1/E:(1,2)/CRV:7.3,8.3/rA:42OOOCCCCCCCCCCC3CC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s1s4;s4;s7;s5;s1s5;s8s9;s5;s3s8;s6;s6;s2s14;s13;s13;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s15;s15;s15;s16;s17;s17;s17;s18;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000185858 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C15H24O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:17,18,12,15,11,9,14,16,7,10,8,13,5,6,4,3,2,1/E:(1,2)/CRV:7.3,8.3/rA:42OOOCCCCCCCCCCC3CC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s1s4;s4;s7;s5;s1s5;s8s9;s5;s3s8;s6;s6;s2s14;s13;s13;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s15;s15;s15;s16;s17;s17;s17;s18;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13008.inp" -scrdir="/scratch/" chk=000185858-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 000185858 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 16 16 16 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 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 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 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 (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| 0.000544 0.000102 0.099990 0.026713 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.780277e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1517.7206885015 228 528 228 69 69 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 42 42 42 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 0 228.1586999999999 AuxInfo=1/0/N:17,18,12,15,11,9,14,16,7,10,8,13,5,6,4,3,2,1/E:(1,2)/CRV:7.3,8.3/rA:42OOOCCCCCCCCCCC3CC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s1s4;s4;s7;s5;s1s5;s8s9;s5;s3s8;s6;s6;s2s14;s13;s13;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s15;s15;s15;s16;s17;s17;s17;s18;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.371070 0.000000 6.396398 4.902075 0.000000 2.467231 1.530391 4.276498 0.000000 2.397944 2.512643 4.658553 1.566566 0.000000 1.511222 2.470576 5.558890 1.597452 2.509982 0.000000 3.772789 2.412805 2.922658 1.538100 2.626923 2.700677 0.000000 4.240762 3.848987 2.426874 2.623254 3.093783 3.500692 1.552848 0.000000 2.984498 3.854398 4.315697 2.539608 1.558225 3.241432 2.949077 2.557419 0.000000 1.474833 3.077001 6.160331 2.406850 1.549789 2.390038 3.822187 4.346310 2.530717 0.000000 4.203230 4.251812 2.930912 2.985532 2.600059 3.980702 2.539782 1.549758 1.542689 3.913401 0.000000 3.779938 2.820034 4.728864 2.602154 1.541934 3.850251 3.359630 3.925738 2.559260 2.570402 3.220752 0.000000 5.786429 4.932985 1.491889 3.978525 4.526275 4.918402 2.569074 1.564982 3.957042 5.871159 2.587492 5.068550 0.000000 2.485516 2.325030 6.443059 2.439917 3.497388 1.518044 3.532090 4.696407 4.582158 3.158000 5.292355 4.491853 5.960351 0.000000 2.418945 3.758028 5.710567 2.699934 3.635136 1.532399 3.118611 3.456450 3.795312 3.628422 4.236547 5.084591 4.711062 2.552884 0.000000 3.301762 1.400889 6.092703 2.362449 3.425694 2.355417 3.372849 4.791065 4.762147 3.408508 5.337034 3.975165 5.921056 1.356537 3.592959 0.000000 6.628444 6.319203 2.474095 5.193409 5.464270 5.981846 3.948105 2.575460 4.496370 6.744644 3.051683 6.044049 1.546879 7.190894 5.569103 7.295792 0.000000 6.351726 5.247832 2.474746 4.508226 5.460932 5.210026 3.020049 2.581382 5.138170 6.674977 3.963025 6.099788 1.547506 6.005831 4.774434 5.998806 2.531854 0.000000 4.171347 2.703478 3.400784 2.151607 3.543406 2.823445 1.105438 2.204939 3.919733 4.508345 3.505710 4.340483 2.859212 3.373282 2.932900 3.302299 4.282939 2.704116 0.000000 4.571301 2.451375 2.462547 2.143092 2.965438 3.574794 1.105824 2.161437 3.432698 4.320517 2.853727 3.161666 2.711102 4.172433 4.188390 3.655438 4.167405 3.226570 1.773966 0.000000 4.018755 4.340834 3.373893 2.970408 3.516102 3.321443 2.187601 1.109714 2.829167 4.467949 2.169967 4.644276 2.152285 4.626866 2.827278 5.023989 2.769796 2.793219 2.491591 3.075190 0.000000 3.617490 4.644875 4.953890 3.494251 2.173879 4.176340 3.972638 3.514370 1.108409 2.873799 2.181086 2.695011 4.762296 5.451391 4.795398 5.576980 5.100457 6.070518 4.987961 4.295512 3.818941 0.000000 2.533447 4.285553 4.956064 2.834009 2.182131 2.967025 3.319871 2.817270 1.108178 2.597893 2.180137 3.491879 4.278747 4.436134 3.189771 4.927495 4.684023 5.301094 4.087747 4.066945 2.636716 1.778700 0.000000 2.138725 2.890836 6.727013 2.804947 2.208056 2.815045 4.312185 5.117532 3.501311 1.110096 4.780621 2.720925 6.584221 3.031551 4.243247 3.020166 7.595001 7.290482 4.909332 4.652822 5.333108 3.789773 3.688657 0.000000 2.079124 4.147159 6.762773 3.392751 2.231755 3.319879 4.685007 4.937324 2.692289 1.103334 4.219769 3.041395 6.459380 4.168756 4.338964 4.494126 7.137311 7.403675 5.445023 5.176744 4.999872 2.638223 2.661243 1.809750 0.000000 4.865880 5.332763 3.370359 3.998965 3.533907 4.786987 3.503584 2.192808 2.162939 4.676815 1.106017 4.167216 2.853922 6.190879 4.794033 6.360828 2.713006 4.287137 4.355002 3.862556 2.472237 2.478042 2.487553 5.636158 4.789507 0.000000 4.915431 4.333709 2.513801 3.369317 2.884300 4.651173 2.839434 2.172962 2.197351 4.352787 1.105729 2.939141 2.772719 5.799243 5.116885 5.589789 3.318745 4.215472 3.869400 2.709742 3.075336 2.531269 3.105932 5.062049 4.674086 1.776341 0.000000 4.212845 3.863971 5.435791 3.551914 2.183333 4.615220 4.334903 4.652548 2.802938 2.841809 3.635050 1.106674 5.791065 5.327329 5.812195 4.910531 6.569643 6.960303 5.356424 4.176477 5.314165 2.479372 3.722442 3.023751 2.905430 4.388217 3.321872 0.000000 4.025106 2.457111 5.352080 2.841481 2.194122 3.996623 3.758778 4.655034 3.524457 2.817773 4.196495 1.102368 5.762277 4.253870 5.396169 3.490375 6.888354 6.610616 4.576891 3.463508 5.362888 3.729470 4.340790 2.519599 3.438828 5.199118 3.905346 1.795452 0.000000 4.577342 3.114234 3.861503 2.907739 2.204125 4.388711 3.135926 3.590852 2.825795 3.536722 2.920181 1.104486 4.452753 5.070014 5.465695 4.449614 5.438223 5.539194 4.153627 2.647116 4.501124 3.017611 3.876708 3.762005 4.025799 3.871437 2.310287 1.786215 1.779531 0.000000 2.996013 3.368916 7.434988 3.495529 4.474398 2.303644 4.523803 5.609009 5.480886 3.889010 6.248858 5.507802 6.852358 1.089597 2.915074 2.189889 8.034076 6.772261 4.231895 5.212315 5.392957 6.323616 5.184942 3.701271 4.785450 7.083559 6.826669 6.279873 5.230817 6.139142 0.000000 2.618439 4.346204 5.460907 3.010681 3.596578 2.188359 3.240309 3.066812 3.296045 3.719647 3.672111 5.098202 4.340182 3.505846 1.102456 4.447279 4.936306 4.625367 3.284474 4.335186 2.235762 4.244439 2.509941 4.558970 4.219897 4.021395 4.678954 5.701010 5.618734 5.423284 3.939331 0.000000 3.407902 3.853949 5.382890 2.982893 4.217485 2.190312 2.939559 3.371655 4.399323 4.475268 4.497330 5.537379 4.341916 2.852744 1.104084 3.699752 5.303348 4.074582 2.387060 3.968705 2.772483 5.472806 3.942563 5.002084 5.282669 5.075617 5.299284 6.385823 5.800410 5.743071 3.210081 1.802361 0.000000 2.670437 4.501456 6.810129 3.616084 4.442539 2.159742 4.195923 4.542399 4.647031 4.084924 5.246928 5.909108 5.773874 2.768099 1.104413 4.033077 6.555195 5.748672 3.937460 5.244058 3.837149 5.557159 3.910058 4.605020 4.696531 5.736619 6.156578 6.570155 6.140746 6.406617 2.707157 1.781174 1.787459 0.000000 4.290022 2.099105 6.781121 3.367325 4.339869 3.430395 4.245764 5.735708 5.752830 4.282627 6.291380 4.620466 6.749491 2.228754 4.607855 1.091176 8.185405 6.729655 4.095654 4.335378 6.035249 6.511864 5.984841 3.682893 5.332577 7.344957 6.431798 5.534525 3.921789 5.055378 2.722468 5.509631 4.619804 4.957084 0.000000 7.674446 7.123808 2.805936 6.114739 6.472766 6.935826 4.756677 3.537183 5.571047 7.794044 4.090217 6.952073 2.194819 8.062148 6.478746 8.104139 1.107065 2.704540 4.958198 4.843123 3.753309 6.152982 5.788780 8.605808 8.219008 3.760624 4.199315 7.500157 7.752430 6.249777 8.894381 5.902585 6.086201 7.452039 8.933799 0.000000 6.447168 6.627117 3.442483 5.362864 5.664894 5.866317 4.251802 2.806762 4.587020 6.768617 3.352112 6.482319 2.203751 7.146302 5.205840 7.454117 1.106052 2.867964 4.480195 4.721564 2.545582 5.227505 4.508535 7.693370 7.108965 2.863100 3.917529 6.985310 7.343887 6.034671 7.888828 4.456907 4.976971 6.089792 8.406520 1.786219 0.000000 6.711352 6.530769 2.663301 5.375278 5.330060 6.271550 4.299020 2.874317 4.209363 6.636862 2.751684 5.760096 2.196882 7.554297 6.028036 7.612356 1.102193 3.494030 4.865584 4.420548 3.215383 4.593203 4.520557 7.515425 6.894510 2.178428 2.861158 6.121990 6.697549 5.129171 8.449604 5.315732 5.935613 7.021899 8.515750 1.785799 1.792583 0.000000 6.232446 4.624069 2.667563 4.180340 5.322796 4.948124 2.716981 2.882353 5.320782 6.512779 4.305037 5.859763 2.198721 5.496176 4.711764 5.324311 3.495155 1.102431 2.177565 2.758921 3.247577 6.298624 5.565973 6.977001 7.358462 4.862332 4.447578 6.822187 6.198631 5.311874 6.269418 4.808455 3.928457 5.677821 5.937454 3.694093 3.901263 4.343493 0.000000 7.449331 6.241924 2.804974 5.574118 6.469817 6.316897 4.059327 3.541747 6.075804 7.736870 4.775586 6.997214 2.195575 7.080877 5.846216 7.020274 2.706372 1.107350 3.755050 4.103102 3.771186 6.939628 6.274968 8.351515 8.440116 4.961817 4.903955 7.826957 7.517940 6.332191 7.833391 5.659809 5.109347 6.791389 7.692024 2.406770 3.139906 3.693391 1.786300 0.000000 6.138743 5.516396 3.443002 4.640561 5.664259 5.001883 3.322338 2.814203 5.273722 6.695959 4.269144 6.541822 2.203700 5.834584 4.260702 6.065329 2.864890 1.106119 2.837058 3.836568 2.574682 6.259284 5.203220 7.368210 7.403242 4.497676 4.767912 7.389319 7.062859 6.136488 6.472094 4.078915 3.494648 5.126678 6.857215 3.133111 2.762002 3.898862 1.792819 1.786014 0.000000 7.359240 5.757253 0.990890 5.217722 5.646868 6.468712 3.807983 3.301662 5.275750 7.149532 3.841629 5.654762 2.035229 7.300754 6.531273 6.919834 2.656545 2.626258 4.121448 3.308809 4.137700 5.874562 5.889142 7.700554 7.750836 4.127694 3.396261 6.339529 6.240183 4.731378 8.269536 6.280445 6.103713 7.618326 7.548098 2.575056 3.699024 2.919380 2.876240 2.543392 3.674457 0.000000 C15H24O3 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 0 228.1586999999999 AuxInfo=1/0/N:17,18,12,15,11,9,14,16,7,10,8,13,5,6,4,3,2,1/E:(1,2)/CRV:7.3,8.3/rA:42OOOCCCCCCCCCCC3CC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s1s4;s4;s7;s5;s1s5;s8s9;s5;s3s8;s6;s6;s2s14;s13;s13;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s15;s15;s15;s16;s17;s17;s17;s18;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7081110 0.3140816 0.2909357 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= 12246 NPrTT= 61176 LenC2= 11474 LenP2D= 37841. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.12D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 225 226 226 226 227 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -810.171929322052 -810.273579202662 -0.101649880609 -810.540311248637 -0.266732045976 -810.547940107495 -0.007628858857 -810.574614930171 -0.026674822677 -810.577997039429 -0.003382109257 -810.578200732734 -0.000203693306 -810.578213734633 -0.000013001899 -810.578229865538 -0.000016130904 -810.578230371971 -0.000000506433 -810.578230500020 -0.000000128050 -810.578230707227 -0.000000207207 -810.578230749062 -0.000000041835 -810.578230751300 -0.000000002238 -810.578230751505 -0.000000000205 -810.578230751507 -0.000000000002 -810.578230751520 -0.000000000013 -810.578230752 17 8.064924435672e+02 -4.925649135109e+03 1.790857772289e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956757. IVT= 177706 IEndB= 177706 NGot= 939524096 MDV= 598571720 LenX= 598571720 LenY= 598519295 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= 26106 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346791213. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 2.02D+02 7.53D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 3.91D+01 1.01D+00. 126 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 7.85D-02 1.83D-02. 126 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 2.02D-05 3.08D-04. 59 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 1.70D-09 3.64D-06. 3 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 1.79D-13 3.76D-08. 1 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 2.73D-16 1.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 567 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.296 3.751 157.838 -2.909 1.390 148.814 254.638 10.902 258.787 7.774 14.030 296.475 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4157.300S 2017-10-10T07:21:49.000+02:00 -18.77831 -18.75398 -18.74683 -9.96067 -9.95726 -9.95597 -9.94633 -9.92548 -9.90941 -9.90191 -9.88881 -9.88810 -9.88689 -9.88554 -9.88478 -9.88412 -9.88224 -9.87393 -0.96136 -0.92160 -0.91684 -0.75971 -0.72512 -0.71373 -0.68029 -0.67470 -0.64289 -0.62580 -0.61279 -0.59601 -0.57179 -0.54424 -0.52310 -0.50369 -0.49092 -0.47388 -0.43920 -0.42928 -0.42351 -0.41822 -0.40292 -0.39910 -0.38491 -0.38393 -0.37329 -0.37223 -0.36291 -0.35691 -0.34967 -0.34488 -0.34210 -0.33250 -0.32957 -0.32215 -0.32144 -0.31715 -0.31002 -0.30534 -0.29841 -0.28763 -0.28622 -0.27677 -0.26261 -0.25952 -0.25577 -0.24706 -0.21601 -0.19867 -0.17825 -0.01353 0.03692 0.05519 0.07252 0.07827 0.08805 0.09279 0.09573 0.10849 0.11251 0.11372 0.12014 0.12163 0.13084 0.13290 0.13565 0.13929 0.14346 0.14678 0.15024 0.15143 0.15854 0.16358 0.16701 0.16768 0.17377 0.17695 0.18492 0.18600 0.19594 0.19880 0.20389 0.20649 0.21523 0.21660 0.22058 0.22845 0.23274 0.24509 0.24867 0.25408 0.26191 0.27057 0.27882 0.28852 0.29433 0.30098 0.30437 0.31745 0.32489 0.32924 0.33396 0.33582 0.34652 0.35561 0.36441 0.37052 0.37240 0.37944 0.38662 0.39167 0.39680 0.40470 0.41056 0.41565 0.43060 0.43431 0.45228 0.46185 0.46777 0.47573 0.48580 0.49789 0.50454 0.52415 0.53068 0.54414 0.54790 0.55706 0.56592 0.60139 0.61891 0.63109 0.64254 0.68026 0.69717 0.71329 0.73383 0.74531 0.77542 0.78978 0.81956 0.82615 0.83582 0.84241 0.87334 0.89048 0.90260 0.91825 0.92898 0.94320 0.94681 0.95128 0.96163 0.98684 1.00771 1.01779 1.04095 1.04971 1.05866 1.07317 1.07772 1.09553 1.10642 1.12246 1.13031 1.13356 1.13731 1.14656 1.15625 1.16771 1.17054 1.18666 1.19914 1.21339 1.22412 1.24409 1.26701 1.28290 1.31237 1.31611 1.34558 1.38309 1.42372 1.43507 1.46791 1.52724 1.57098 1.72799 1.81267 1.84414 22.39923 22.46590 22.52115 22.56642 22.61737 22.63295 22.64142 22.64941 22.65639 22.67166 22.70036 22.70917 22.72382 22.73530 22.74605 41.53488 41.58433 41.58905 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 O O O 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 -0.252891 -0.272255 -0.480746 0.124203 0.305951 0.241615 -0.574196 -0.020831 -0.462895 -0.421503 -0.500349 -0.783421 0.298875 -0.300800 -0.749877 -0.159894 -0.763352 -0.767204 0.212691 0.277882 0.222102 0.196176 0.225808 0.206528 0.223715 0.206659 0.241154 0.202447 0.244753 0.232315 0.254432 0.223395 0.213933 0.232815 0.247001 0.201643 0.214903 0.249739 0.255861 0.202550 0.216224 0.334842 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 O O O C C C C C C C C C C C C C C C -0.252891 -0.272255 -0.145904 0.124203 0.305951 0.241615 -0.083623 0.201271 -0.040911 0.008740 -0.052536 -0.103906 0.298875 -0.046367 -0.079733 0.087107 -0.097067 -0.092569 0.00000 1.07685875e+00 -3.45437924e-01 -1.15766519e-01 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