Gaussian 09 GINC-KIMIK2020 CBGUSER 000133471 EM64L-G09RevD.01 8-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 336.21039999999977 0 1 AuxInfo=1/0/N:11,15,7,26,25,18,24,23,9,10,16,20,19,8,14,13,17,12,22,21,2,1,4,6,3,5/CRV:2.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,19.3,20.3,24.1,26.1/rA:56OOOOO1O1CCCCCCCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s7;s1s8;s10;s9;s11;;s2s16;s15s16;s12;s17;s3s5s13;s4s6s14;s19;s20;s23;s24s25;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s16;s16;s17;s18;s19;s20;s1;s23;s24;s25;s26;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9844.inp" -scrdir="/scratch/" chk=000133471.chk nprocshared=4 mem=7GB #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 000133471 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 2 3 3 4 4 5 6 7 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 16 17 17 18 19 19 20 20 23 23 24 24 25 25 26 12 49 17 54 21 55 22 56 21 22 9 11 27 28 10 12 29 30 14 31 32 13 33 34 15 35 36 19 37 21 38 39 22 40 41 18 42 17 18 43 44 20 45 46 23 47 24 48 25 50 26 51 26 52 53 1.4274 0.9727 1.4289 0.9725 1.3586 0.9809 1.3577 0.9809 1.2231 1.2218 1.5343 1.5293 1.0971 1.0972 1.5392 1.5366 1.0983 1.0989 1.5295 1.0959 1.097 1.5283 1.0973 1.0982 1.5021 1.0966 1.096 1.5047 1.0964 1.512 1.0957 1.095 1.5097 1.0956 1.0963 1.3413 1.0872 1.5347 1.502 1.0984 1.0978 1.5049 1.0968 1.0872 1.3424 1.0902 1.3415 1.0882 1.4463 1.089 1.4459 1.0871 1.3421 1.0872 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 17 21 22 9 9 9 11 11 27 10 10 10 12 12 29 7 7 7 14 14 31 8 8 8 13 13 33 7 7 7 15 15 35 1 1 1 8 8 19 10 10 10 21 21 38 9 9 9 22 22 40 11 11 18 17 17 17 18 18 43 2 2 2 16 16 20 15 15 16 12 12 23 17 17 24 3 3 5 4 4 6 19 19 25 20 20 26 23 23 26 24 24 25 1 2 3 4 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 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 49 54 55 56 11 27 28 27 28 28 12 29 30 29 30 30 14 31 32 31 32 32 13 33 34 33 34 34 15 35 36 35 36 36 8 19 37 19 37 37 21 38 39 38 39 39 22 40 41 40 41 41 18 42 42 18 43 44 43 44 44 16 20 45 20 45 45 16 46 46 23 47 47 24 48 48 5 13 13 6 14 14 25 50 50 26 51 51 26 52 52 25 53 53 107.7566 107.5749 111.8682 111.8833 114.1112 109.0089 109.5658 108.2128 109.2595 106.3905 117.599 108.6374 108.215 108.3011 108.6298 104.7078 114.3722 109.6255 108.9364 108.5501 108.224 106.8624 116.4037 109.1315 107.6665 109.1936 108.4409 105.4421 111.1556 109.5152 109.3579 111.0369 108.7689 106.8971 109.5329 109.3 106.2432 113.6263 108.2626 109.6096 113.4625 109.1112 109.8859 108.0208 107.4834 108.763 113.6352 109.7796 108.8042 107.4408 109.0416 107.9909 123.7412 116.809 119.4493 113.0116 109.783 109.0485 111.1419 108.3471 105.1799 107.5853 108.3322 107.3025 112.6627 110.003 110.7453 123.7652 119.457 116.7755 127.9346 114.5099 117.554 123.4244 116.7399 119.8348 122.9772 111.6135 125.3845 123.6575 110.1977 126.1202 126.7516 117.3995 115.8486 123.1706 119.5351 117.2932 122.7622 116.8584 120.3791 122.9938 116.9776 120.028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 49 49 49 54 54 54 55 55 56 56 11 11 11 27 27 27 28 28 28 9 9 9 27 27 27 28 28 28 12 12 12 29 29 29 30 30 30 10 10 10 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 7 7 35 35 36 36 1 1 8 8 37 37 10 10 38 38 39 39 9 9 40 40 41 41 11 11 42 42 18 18 18 43 43 43 44 44 44 17 17 43 43 44 44 2 2 16 16 45 45 12 12 47 47 17 17 48 48 19 19 50 50 20 20 51 51 23 23 52 52 1 1 1 2 2 2 3 3 4 4 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 10 10 10 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 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 12 12 12 17 17 17 21 21 22 22 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 18 18 18 18 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 8 19 37 16 20 45 5 13 6 14 14 31 32 14 31 32 14 31 32 15 35 36 15 35 36 15 35 36 13 33 34 13 33 34 13 33 34 1 19 37 1 19 37 1 19 37 22 40 41 22 40 41 22 40 41 21 38 39 21 38 39 21 38 39 18 42 18 42 18 42 23 47 23 47 23 47 3 5 3 5 3 5 4 6 4 6 4 6 16 46 16 46 2 20 45 2 20 45 2 20 45 15 46 15 46 15 46 24 48 24 48 24 48 25 50 25 50 26 51 26 51 26 52 26 52 25 53 25 53 24 53 24 53 178.0616 -56.8528 61.3377 -60.8538 177.0854 57.478 0.6526 178.9264 0.6533 178.9437 -174.2061 63.6298 -52.9808 -53.1181 -175.2821 68.1073 62.9339 -59.2302 -175.8408 -59.2514 63.809 -179.3598 179.2198 -57.7198 59.1114 63.7751 -173.1645 -56.3332 61.9509 -62.156 -176.1264 -61.4331 174.46 60.4896 -174.5781 61.315 -52.6554 -178.8995 58.555 -63.4569 -55.3456 -177.8911 60.0971 57.8393 -64.7062 173.282 -65.0186 174.6464 56.6646 57.7306 -62.6044 179.4138 173.3641 53.0291 -64.9527 178.1469 57.6621 -61.5036 -57.7781 -178.2629 62.5713 56.6326 -63.8522 176.982 119.145 -61.0981 -3.0371 176.7198 -120.3981 59.3588 115.8044 -63.7306 -121.5218 58.9432 -0.2601 -179.7951 -174.3778 3.846 -53.2784 124.9454 63.9217 -117.8545 151.8343 -29.9274 -86.5193 91.719 30.2834 -151.4784 179.873 0.4354 0.1222 -179.3154 178.4925 -62.1744 61.9155 -56.8129 62.5202 -173.3899 57.9324 177.2656 -58.6445 122.8895 -57.659 -1.0625 178.3891 -116.1516 63.2999 -117.4744 62.1784 123.6272 -56.7201 -0.0522 179.6005 -179.9987 0.1895 -0.4759 179.7123 -179.7068 -0.1118 0.6507 -179.7543 179.9965 0.1941 -0.1892 -179.9916 -179.9952 0.2891 0.4013 -179.3143 -179.6177 0.0896 0.1779 179.8852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 292 336 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 56 56 56 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= 23436 NPrTT= 118006 LenC2= 17830 LenP2D= 52469. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 1.76D-03 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 292 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00151 0.00254 0.00290 0.00326 0.00372 0.00400 0.00410 0.00511 0.00725 0.00749 0.00859 0.00927 0.01259 0.01465 0.01566 0.01622 0.01659 0.01780 0.01920 0.02189 0.02193 0.02217 0.02225 0.02265 0.02811 0.02888 0.03118 0.03298 0.03427 0.03474 0.03578 0.03642 0.03972 0.04024 0.04183 0.04478 0.04576 0.04661 0.04752 0.04766 0.04807 0.04838 0.05021 0.05216 0.05241 0.05342 0.05429 0.05612 0.05916 0.06619 0.07507 0.08265 0.08322 0.08416 0.08451 0.08627 0.08659 0.09385 0.09518 0.09542 0.09695 0.11311 0.12194 0.12263 0.12484 0.12646 0.13005 0.13229 0.13460 0.14191 0.15410 0.15935 0.15967 0.15974 0.15989 0.15996 0.15997 0.16008 0.16048 0.16228 0.16406 0.16958 0.17896 0.18132 0.19183 0.20812 0.21030 0.21543 0.21793 0.21946 0.21964 0.21979 0.22015 0.22074 0.22285 0.22372 0.23327 0.23892 0.24547 0.24798 0.24986 0.25521 0.27548 0.28504 0.28741 0.28998 0.29290 0.29574 0.29636 0.30167 0.30858 0.31109 0.31654 0.32049 0.32328 0.32521 0.33789 0.33823 0.33849 0.33893 0.33909 0.33940 0.33976 0.33999 0.34037 0.34044 0.34071 0.34113 0.34128 0.34165 0.34180 0.34278 0.34378 0.34572 0.34808 0.34927 0.35054 0.35103 0.35134 0.35151 0.35197 0.35773 0.37304 0.38177 0.38849 0.41599 0.43597 0.48336 0.50937 0.51328 0.52084 0.52813 0.53570 0.56759 0.56872 0.58031 0.58961 0.89383 0.94262 1.85615 6.97977 RFO step: Lambda=-4.95815310D-08. 1 2 3 0.00097744 0.00000106 0.00000000 0.00000075 0.00000001 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 R51 R52 R53 R54 R55 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 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0.00035 0.00026 0.00028 0.00036 0.00024 0.00032 0.00022 0.00030 0.00025 0.00026 0.00017 0.00018 0.00027 0.00028 -0.00258 -0.00269 -0.00288 -0.00299 -0.00276 -0.00287 -0.00016 -0.00033 -0.00035 -0.00051 -0.00033 -0.00049 0.00017 0.00012 0.00008 0.00004 -0.00022 -0.00010 -0.00019 -0.00021 -0.00009 -0.00018 -0.00018 -0.00006 -0.00015 0.00011 0.00016 0.00006 0.00011 0.00009 0.00014 0.00051 0.00070 0.00042 0.00060 0.00048 0.00067 0.00004 0.00008 0.00003 0.00007 0.00025 0.00015 0.00006 -0.00004 -0.00033 -0.00035 -0.00037 -0.00039 -0.00015 -0.00005 -0.00004 0.00006 0.00011 0.00000 0.00013 0.00002 2.80421 1.88868 2.79696 1.87464 2.65859 1.88222 2.68941 1.88168 2.36235 2.35569 2.91904 2.93837 2.09683 2.09095 2.91904 2.91156 2.09327 2.09209 2.91584 2.08833 2.09555 2.91561 2.09160 2.08912 2.86420 2.09493 2.09842 2.85430 2.10393 2.86565 2.09697 2.08834 2.86153 2.09123 2.09598 2.56738 2.08313 2.95947 2.86042 2.09014 2.10393 2.84235 2.10211 2.08300 2.59124 2.08121 2.58379 2.07807 2.74764 2.08359 2.74753 2.08094 2.60295 2.08119 2.08011 1.90362 1.89714 1.90212 1.90148 1.96480 1.91338 1.90869 1.90009 1.90540 1.86900 2.00698 1.92568 1.91055 1.87919 1.87488 1.86034 1.99707 1.91043 1.90105 1.90720 1.88257 1.86050 1.97771 1.92087 1.90580 1.90578 1.89585 1.85355 1.97595 1.91813 1.88478 1.91706 1.90271 1.86136 1.82807 1.91179 1.91073 1.98600 1.92295 1.90244 1.97103 1.92687 1.95798 1.87115 1.88305 1.84751 1.98819 1.93775 1.94171 1.86722 1.87545 1.84612 2.19317 2.01811 2.07191 1.98393 1.89489 1.86994 1.93227 1.90844 1.87003 1.91683 1.85307 1.92206 1.95208 1.89556 1.92419 2.17850 2.07432 2.03036 2.16382 2.01935 2.09684 2.17320 2.00501 2.10318 2.12220 1.93632 2.22458 2.09884 1.93615 2.24819 2.17872 2.06869 2.03432 2.16577 2.07626 2.04011 2.16379 2.04371 2.07405 2.16536 2.04176 2.07442 -3.08742 -0.95100 1.13413 -0.86397 -2.97744 1.22279 -0.01200 3.11640 0.05116 -3.09015 3.13594 0.98881 -1.03915 -1.02950 3.10655 1.07859 1.01472 -1.13241 3.12282 -1.15321 0.99755 3.02161 3.00467 -1.12775 0.89631 0.96988 3.12064 -1.13849 1.12582 -1.01358 -3.04176 -1.00343 3.14036 1.11218 -3.04540 1.09838 -0.92979 -3.11005 1.08578 -1.05675 -0.95587 -3.04323 1.09743 1.04181 -1.04555 3.09511 -1.23296 2.94103 0.89000 0.91592 -1.19328 3.03888 2.93194 0.82274 -1.22828 2.96086 0.86636 -1.18969 -1.17458 3.01410 0.95805 0.83966 -1.25484 2.97229 2.21231 -0.93075 0.06096 -3.08210 -1.97269 1.16744 1.90154 -1.15433 -2.34241 0.88491 -0.18867 3.03864 2.93537 -0.22038 -1.22162 1.90581 0.76125 -2.39450 -3.01471 0.12720 -0.86657 2.27534 1.10922 -2.03205 3.12819 -0.01591 -0.01190 3.12718 3.00885 -1.22156 0.90596 -1.11565 0.93713 3.06465 0.89857 2.95135 -1.20432 2.05460 -1.08454 -0.08362 3.06042 -2.14003 1.00401 -2.36721 0.83861 1.82534 -1.25202 -0.28565 2.92017 -3.00720 0.07433 0.04506 3.12659 -3.01345 0.07741 0.06051 -3.13182 2.98969 -0.08954 -0.09291 3.11105 3.02583 -0.05327 -0.06599 3.13810 -3.02533 0.05268 0.05289 3.13090 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000011 0.005417 0.000977 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.054264e-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 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 2 3 3 4 4 5 6 7 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 16 17 17 18 19 19 20 20 23 23 24 24 25 25 26 12 49 17 54 21 55 22 56 21 22 9 11 27 28 10 12 29 30 14 31 32 13 33 34 15 35 36 19 37 21 38 39 22 40 41 18 42 17 18 43 44 20 45 46 23 47 24 48 25 50 26 51 26 52 53 1.4838 0.9994 1.4801 0.992 1.4069 0.996 1.4234 0.9957 1.2501 1.2465 1.5447 1.5549 1.1096 1.1065 1.5447 1.5407 1.1077 1.1071 1.543 1.1051 1.1089 1.5428 1.1068 1.1055 1.5157 1.1086 1.1104 1.5104 1.1134 1.5164 1.1097 1.1051 1.5142 1.1066 1.1092 1.3586 1.1023 1.5661 1.5137 1.106 1.1133 1.5041 1.1124 1.1023 1.3712 1.1013 1.3673 1.0997 1.454 1.1026 1.4539 1.1012 1.3774 1.1013 1.1007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 17 21 22 9 9 9 11 11 27 10 10 10 12 12 29 7 7 7 14 14 31 8 8 8 13 13 33 7 7 7 15 15 35 1 1 1 8 8 19 10 10 10 21 21 38 9 9 9 22 22 40 11 11 18 17 17 17 18 18 43 2 2 2 16 16 20 15 15 16 12 12 23 17 17 24 3 3 5 4 4 6 19 19 25 20 20 26 23 23 26 24 24 25 1 2 3 4 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 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 49 54 55 56 11 27 28 27 28 28 12 29 30 29 30 30 14 31 32 31 32 32 13 33 34 33 34 34 15 35 36 35 36 36 8 19 37 19 37 37 21 38 39 38 39 39 22 40 41 40 41 41 18 42 42 18 43 44 43 44 44 16 20 45 20 45 45 16 46 46 23 47 47 24 48 48 5 13 13 6 14 14 25 50 50 26 51 51 26 52 52 25 53 53 109.0733 108.6986 108.9832 108.9426 112.5766 109.6273 109.3579 108.8664 109.1744 107.0851 114.9947 110.3332 109.4669 107.6686 107.4217 106.5881 114.42 109.4571 108.923 109.276 107.8688 106.5975 113.3157 110.0584 109.1919 109.1933 108.6278 106.1971 113.2168 109.8978 107.9906 109.8383 109.018 106.6472 104.743 109.5423 109.4759 113.7875 110.1744 109.0001 112.9357 110.4105 112.1773 107.214 107.8843 105.8487 113.9139 111.0312 111.247 106.9874 107.451 105.7744 125.6559 115.6326 118.7115 113.6704 108.5666 107.1395 110.7121 109.3477 107.1443 109.8231 106.1674 110.1294 111.85 108.6073 110.2501 124.8214 118.8472 116.3313 123.9768 115.7036 120.1378 124.5082 114.879 120.5108 121.5929 110.9416 127.4606 120.2513 110.9303 128.8184 124.8277 118.5254 116.5634 124.1008 118.9573 116.8823 123.987 117.0899 118.8292 124.0553 116.9907 118.86 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 49 49 49 54 54 54 55 55 56 56 11 11 11 27 27 27 28 28 28 9 9 9 27 27 27 28 28 28 12 12 12 29 29 29 30 30 30 10 10 10 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 7 7 35 35 36 36 1 1 8 8 37 37 10 10 38 38 39 39 9 9 40 40 41 41 11 11 42 42 18 18 18 43 43 43 44 44 44 17 17 43 43 44 44 2 2 16 16 45 45 12 12 47 47 17 17 48 48 19 19 50 50 20 20 51 51 23 23 52 1 1 1 2 2 2 3 3 4 4 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 10 10 10 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 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 12 12 12 17 17 17 21 21 22 22 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 18 18 18 18 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 8 19 37 16 20 45 5 13 6 14 14 31 32 14 31 32 14 31 32 15 35 36 15 35 36 15 35 36 13 33 34 13 33 34 13 33 34 1 19 37 1 19 37 1 19 37 22 40 41 22 40 41 22 40 41 21 38 39 21 38 39 21 38 39 18 42 18 42 18 42 23 47 23 47 23 47 3 5 3 5 3 5 4 6 4 6 4 6 16 46 16 46 2 20 45 2 20 45 2 20 45 15 46 15 46 15 46 24 48 24 48 24 48 25 50 25 50 26 51 26 51 26 52 26 52 25 53 25 53 24 53 24 -176.8271 -54.4171 65.0526 -49.6264 -170.7186 69.9359 -0.6802 178.5697 2.9274 -177.0477 179.6981 56.6794 -59.5117 -58.9644 178.0169 61.8258 58.1582 -64.8605 178.9484 -66.057 57.1711 173.139 172.1729 -64.599 51.3689 55.5872 178.8153 -65.2168 64.4962 -58.0836 -174.2847 -57.5014 179.9188 63.7177 -174.496 62.9241 -53.2769 -178.187 62.2095 -60.5427 -54.7606 -174.3641 62.8836 59.6948 -59.9087 177.339 -70.6465 168.4962 50.9806 52.47 -68.3873 174.0971 167.9817 47.1244 -70.3912 169.6407 49.6189 -68.1788 -67.3011 172.6771 54.8794 48.1048 -71.917 170.2852 126.74 -53.3483 3.479 -176.6092 -113.0395 66.8722 108.9359 -66.153 -134.2198 50.6913 -10.8259 174.0852 168.3322 -12.4727 -69.8285 109.3666 43.7745 -137.0304 -172.7208 7.3068 -49.6311 130.3965 63.5726 -116.3998 179.2223 -0.9186 -0.6869 179.1722 172.4067 -69.9841 51.9186 -63.9101 53.699 175.6017 51.4942 169.1033 -68.994 117.7136 -62.1487 -4.7948 175.343 -122.6201 57.5176 -135.6603 48.0089 104.5606 -71.7703 -16.3939 167.2753 -172.3022 4.254 2.5805 179.1367 -172.6727 4.4266 3.4633 -179.4374 171.3152 -5.1106 -5.302 178.2721 173.3761 -3.0494 -3.7784 179.7961 -173.3446 3.0184 3.0231 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.21039999999977 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-0.00462 -0.02334 -0.03228 -0.01559 -0.00500 -0.04812 0.00089 0.01723 0.00641 -0.03253 -0.01802 -0.00273 0.00122 0.00088 0.00396 -0.00429 -0.00005 -0.00009 0.00072 0.00010 -0.00084 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 -3.0086 1.6586 0.0685 3.4362 -152.2483 -158.9997 -151.0077 5.1096 -18.6965 -9.1177 1.8370 -4.9145 3.0775 5.1096 -18.6965 -9.1177 -42.6453 11.4025 -16.0744 -99.1737 -35.8429 -60.9755 16.2925 -19.8972 -46.0641 37.6154 -15725.8644 -4863.8667 -1319.4843 163.1070 -490.3288 102.5242 -331.1650 -95.5465 -50.3933 -3422.4001 -2732.0952 -879.3882 121.8019 -269.8633 -228.2074 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.21039999999977 AuxInfo=1/0/N:11,15,7,26,25,18,24,23,9,10,16,20,19,8,14,13,17,12,22,21,2,1,4,6,3,5/CRV:2.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,19.3,20.3,24.1,26.1/rA:56OOOOO1O1CCCCCCCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s7;s1s8;s10;s9;s11;;s2s16;s15s16;s12;s17;s3s5s13;s4s6s14;s19;s20;s23;s24s25;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s16;s16;s17;s18;s19;s20;s1;s23;s24;s25;s26;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2441738 0.0779028 0.0629500 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= 302 302 302 302 302 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 23436 NPrTT= 118006 LenC2= 18166 LenP2D= 54008. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 1.68D-03 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 298 299 300 300 300 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1229.16238978884 -1229.18866455747 -0.026274768631 -1229.62187904742 -0.433214489952 -1229.12213732732 0.499741720103 -1229.76798203668 -0.645844709367 -1229.82365562939 -0.055673592711 -1229.82649098627 -0.002835356874 -1229.82662064398 -0.000129657715 -1229.82664957941 -0.000028935422 -1229.82665665837 -0.000007078967 -1229.82676922344 -0.000112565067 -1229.82677285061 -0.000003627169 -1229.82677111550 0.000001735108 -1229.82677328845 -0.000002172947 -1229.82677335319 -0.000000064743 -1229.82677335447 -0.000000001279 -1229.82677335456 -0.000000000092 -1229.82677335464 -0.000000000074 -1229.82677335 18 1.225426341108e+03 -7.299912183950e+03 2.631396756733e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329702 IEndB= 329702 NGot= 939524096 MDV= 939313755 LenX= 939313755 LenY= 939210914 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. -1.18368592e+00 6.52562004e-01 2.69448534e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016858532 0.022832074 0.023292088 0.020087182 -0.021059210 -0.020484875 -0.001580843 0.012502486 -0.029348896 0.006790277 0.030640161 0.004009523 0.007923807 -0.037621727 0.023390004 -0.005506838 -0.027938408 -0.036836555 0.003309451 0.009622156 -0.001372395 0.004507093 0.005803496 0.002044175 0.000508821 -0.006021523 -0.003208916 -0.004395007 -0.005389416 0.007020931 0.001718211 -0.003695665 -0.003481671 -0.002267782 -0.024986147 -0.019326752 -0.001807175 0.003646078 0.002936396 -0.009732016 0.002287052 0.003977131 -0.006186526 0.007310649 0.005921031 -0.006034884 0.009149487 0.003441595 -0.001465747 0.013950163 0.000563292 0.000937743 -0.010840126 -0.004088336 0.015368586 0.001188708 0.020507417 -0.017162612 -0.013170186 -0.005138386 -0.005964911 0.029804310 0.010611786 -0.000971792 -0.002272434 0.036993623 -0.008469621 -0.003099597 -0.017762870 0.011558052 0.007668825 0.004944268 0.022376514 0.015755811 0.013317333 -0.020110811 -0.012086054 -0.008912232 -0.001863557 0.008277222 0.003009575 0.000071219 0.000757997 -0.007273738 0.002452782 0.007233429 -0.003321160 -0.002063693 -0.001283106 0.006259997 0.000412132 -0.006138362 -0.001500931 0.001170297 -0.002235503 0.006879553 -0.003572076 -0.004901496 0.001201196 0.004688797 -0.001325584 0.002420218 0.000289274 -0.002870706 0.006811219 -0.007709025 0.004561288 -0.001733690 -0.000859334 -0.006170655 -0.014165167 0.001382572 0.005786569 -0.006971489 -0.004877974 0.003997882 -0.006330589 0.007304375 -0.001046846 0.003073774 0.002886745 0.006868986 0.001792353 0.000558101 0.000586596 -0.009257180 0.003233761 0.001932893 -0.005045237 -0.004649209 -0.009007312 0.004262992 0.000906642 0.007360557 0.012170460 0.000772226 0.000611691 0.009313671 0.001817887 0.000130276 0.009062075 -0.001393873 -0.000066289 -0.007750742 -0.013875257 0.007574439 -0.001299689 -0.000885415 0.000698545 -0.010497896 0.000247618 -0.002013613 0.008711796 -0.001040402 -0.002667491 0.008261433 0.000743935 0.001818583 -0.008018683 -0.011325787 -0.013238997 0.002134309 0.003270400 -0.011216547 -0.002582804 0.001619138 0.002004591 -0.012624335 0.037621727 0.010800935 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1229.85753496871 -1229.85757138803 -0.000036419325 -1229.85757142636 -0.000000038329 -1229.85757153032 -0.000000103957 -1229.85757171048 -0.000000180158 -1229.85757172673 -0.000000016248 -1229.85757172688 -0.000000000157 -1229.85757172695 -0.000000000070 -1229.85757172693 0.000000000023 -1229.85757173 9 1.223780054034e+03 -7.404923052685e+03 2.684857413058e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329702 IEndB= 329702 NGot= 939524096 MDV= 939313755 LenX= 939313755 LenY= 939210914 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-9.914839 -9.913289 -9.912651 -9.910816 -9.908194 -9.906985 -9.906716 -9.902979 -9.901957 -9.900614 -9.900518 -9.895783 -9.895559 -9.890572 -1.030306 -1.014121 -0.952220 -0.934230 -0.926617 -0.908043 -0.753545 -0.745702 -0.738020 -0.731625 -0.718022 -0.700021 -0.682856 -0.663473 -0.643954 -0.616343 -0.601490 -0.581018 -0.555563 -0.546953 -0.529279 -0.520000 -0.510821 -0.503106 -0.498356 -0.493763 -0.461071 -0.460354 -0.454635 -0.441890 -0.433531 -0.432395 -0.429311 -0.422599 -0.415721 -0.410990 -0.407277 -0.404230 -0.391427 -0.388111 -0.387192 -0.374173 -0.372817 -0.366499 -0.362042 -0.353373 -0.345761 -0.341987 -0.338667 -0.333700 -0.331276 -0.328446 -0.319907 -0.315050 -0.307905 -0.306887 -0.305138 -0.302173 -0.300456 -0.294976 -0.292474 -0.289619 -0.287885 -0.277052 -0.274635 -0.263492 -0.254867 -0.246796 -0.232289 -0.226693 -0.212561 -0.211030 -0.186042 -0.084785 -0.066761 -0.049600 -0.023421 -0.007530 0.017012 0.029763 0.040174 0.045677 0.072810 0.077816 0.085686 0.090395 0.093599 0.095550 0.100912 0.105515 0.112334 0.113921 0.115730 0.120315 0.121971 0.127902 0.131940 0.133680 0.136765 0.138876 0.143712 0.148004 0.150704 0.154688 0.157573 0.160826 0.163012 0.168603 0.174690 0.176209 0.179466 0.183262 0.184304 0.188433 0.194384 0.197761 0.199664 0.207260 0.209856 0.217834 0.221336 0.223570 0.226516 0.238927 0.241161 0.248338 0.255267 0.263525 0.265635 0.272596 0.274622 0.276642 0.284605 0.289848 0.297283 0.298332 0.302211 0.310269 0.313065 0.315984 0.324942 0.325861 0.333062 0.334802 0.339020 0.341291 0.348639 0.360458 0.363198 0.369695 0.373349 0.379710 0.382617 0.385296 0.387552 0.394397 0.399969 0.403506 0.413574 0.418595 0.421745 0.431124 0.434746 0.437531 0.442974 0.444642 0.455478 0.462129 0.466704 0.476043 0.477433 0.484604 0.492050 0.496308 0.506337 0.506814 0.517759 0.526690 0.531500 0.541814 0.543354 0.558592 0.561589 0.577811 0.587782 0.593856 0.596089 0.604164 0.616431 0.617929 0.627623 0.633982 0.649371 0.658401 0.662237 0.665164 0.691996 0.696343 0.697511 0.707641 0.730703 0.745232 0.758835 0.765704 0.790146 0.793763 0.802611 0.804612 0.812407 0.831007 0.841743 0.844522 0.847958 0.852472 0.863563 0.868599 0.887009 0.893544 0.899472 0.912181 0.918723 0.932148 0.937891 0.947056 0.952362 0.976322 0.989011 1.006517 1.010333 1.020874 1.031663 1.043908 1.050039 1.067023 1.079952 1.090532 1.100436 1.114363 1.140625 1.144432 1.153212 1.170972 1.182985 1.185521 1.199259 1.223202 1.243221 1.263527 1.279725 1.306284 1.320449 1.330761 1.341484 1.347245 1.367385 1.375314 1.388636 1.397715 1.407039 1.420700 1.433654 1.472869 1.562736 1.620467 1.684855 1.718236 1.729322 1.746746 22.345107 22.360553 22.383442 22.417568 22.454816 22.498241 22.531908 22.537252 22.570016 22.608607 22.616076 22.641370 22.650772 22.667762 22.672577 22.680647 22.699947 22.730594 22.751948 22.765041 41.449764 41.453517 41.514835 41.525976 41.526869 41.555703 29.116281 29.116206 29.116809 29.117221 29.118364 29.118048 15.958354 15.957936 15.960264 15.960042 15.955578 15.955999 15.955226 15.954992 15.955374 15.955059 15.956846 15.955011 15.954965 15.956107 15.956959 15.957685 15.957805 15.958162 15.958156 15.957038 2.513636 2.510814 2.858315 2.858835 2.513962 2.500372 1.523921 1.424886 1.486867 1.462686 1.540310 1.529494 1.563502 1.580689 1.578432 1.620294 1.651346 1.614145 1.699719 1.706502 1.603807 1.419887 1.054678 1.224331 1.374439 1.221259 1.451061 1.361036 1.579070 1.636525 1.362589 1.098066 1.484484 1.655880 1.570318 1.652522 1.555709 1.324172 1.246053 1.342840 1.189879 1.487759 1.480036 1.386956 1.514991 1.607321 1.316435 1.466240 2.139425 1.499024 1.333148 1.221411 1.210205 1.224695 1.239590 1.494818 1.342879 1.339614 1.693744 1.609015 1.415863 1.215716 1.470911 1.847639 2.396800 1.826505 1.384029 2.381840 2.431171 1.868972 1.977834 1.673233 1.404387 1.481624 2.224860 2.263418 1.384871 1.577971 1.530386 1.282057 1.560347 1.393069 1.146096 1.254095 1.317159 1.131928 1.076446 1.287332 1.253329 1.197173 1.344417 1.257526 1.140313 1.457269 1.305330 1.213656 1.575971 1.422294 1.463238 1.392153 1.758190 1.545297 1.242996 1.508377 1.303480 1.441141 1.391881 1.576313 1.633602 1.452360 1.530424 1.472457 1.501647 1.538598 1.389986 1.618058 1.529861 1.450758 1.486281 1.539167 1.588011 1.847145 1.597175 1.549617 1.411345 1.595242 1.626746 1.310320 1.226161 1.461890 1.265423 1.233040 1.534856 1.327838 1.380612 1.350700 1.322424 1.406637 1.522396 1.484311 1.590929 1.497540 1.751290 1.664423 1.403191 1.576171 1.531487 1.583960 2.027741 1.688750 1.852906 1.773854 1.807455 1.640069 1.994890 1.736980 1.788562 2.081426 1.798687 2.151245 2.178867 2.151831 2.176196 2.029302 2.007464 1.938643 1.966463 2.370122 1.942904 2.274732 2.214478 2.157239 2.751394 3.231975 1.818927 1.969473 2.154853 1.986632 2.138920 2.006301 1.725490 2.109436 2.091859 2.192993 2.437567 2.251167 2.210844 2.257283 2.385677 2.246656 2.260361 2.541133 2.302249 2.415588 2.363856 2.671800 2.274996 2.459171 2.380134 2.162620 2.426028 2.554034 2.711556 2.479723 2.576646 2.751960 2.648955 2.657206 2.696669 2.888980 2.878915 2.776682 2.741301 2.543960 2.820133 2.903175 2.867729 2.982732 2.962402 2.961808 3.038358 2.859760 2.939247 2.958056 3.011121 2.941995 2.851001 2.967197 2.998449 2.841041 2.984668 3.013581 2.905656 2.590247 2.660780 2.687810 2.704112 2.697640 2.682277 2.648743 2.704305 2.757030 2.753552 2.848050 2.845359 2.797941 2.839114 2.804675 2.881752 2.772282 2.754801 2.769382 2.901709 2.822423 2.911170 2.879230 2.847481 2.803782 2.888518 2.830583 2.898342 2.940908 4.820817 4.749307 5.176512 4.813380 5.064300 5.054112 57.405123 57.404290 57.406067 57.401997 57.403356 57.408167 57.413408 57.408824 57.403139 57.403003 57.401649 57.383095 57.388044 57.385615 57.376234 57.372458 57.398840 57.396223 57.398032 57.390710 105.853209 105.854910 105.848550 105.842768 105.841389 105.845471 1.223780054034D+03 PT26406.600S Sat Jul 8 15:02:14 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13229 0.85950 0.94287 0.90947 1.11742 1.06558 1.28060 0.31777 0.31921 0.47940 1.13230 0.85948 0.94366 0.90868 1.20124 1.00553 1.25590 0.41174 0.24161 0.46480 1.13229 0.85944 0.95171 0.86735 1.24891 1.15684 1.07279 0.48515 0.35469 0.26855 1.13231 0.85941 0.95380 0.86558 1.25087 1.10381 1.12050 0.49473 0.30120 0.31413 1.13248 0.85921 0.97547 0.83792 1.03248 1.13779 1.22868 0.36521 0.26550 0.38176 1.13248 0.85921 0.97453 0.83542 1.03431 1.18702 1.17983 0.37307 0.35681 0.29231 1.17427 0.81423 0.72545 0.61193 0.86101 0.88904 0.92390 0.04953 0.14524 0.19754 1.17426 0.81418 0.72487 0.62773 0.86631 0.88734 0.92238 0.12355 0.10477 0.19035 1.17424 0.81423 0.72389 0.62226 0.85870 0.89609 0.92490 0.04083 0.11366 0.18400 1.17424 0.81427 0.72227 0.61526 0.93693 0.88999 0.85204 0.18737 0.11149 0.06410 1.17424 0.81418 0.72606 0.64432 0.90335 0.87451 0.91289 0.16728 0.09566 0.18243 1.17436 0.81406 0.74391 0.55409 0.90971 0.76303 0.90831 0.13381 0.04464 0.12838 1.17419 0.81419 0.72865 0.61775 0.93457 0.87137 0.90288 0.21614 0.13796 0.09639 1.17420 0.81416 0.72699 0.64178 0.92395 0.92983 0.85299 0.17068 0.15097 0.11869 1.17445 0.81405 0.75806 0.46930 0.76419 0.90496 0.92420 0.22159 0.02093 0.12030 1.17426 0.81412 0.72904 0.64626 0.87352 0.89499 0.92247 0.11910 0.17281 0.19575 1.17439 0.81403 0.74655 0.56641 0.90425 0.76380 0.90679 0.10540 0.05493 0.13900 1.17442 0.81409 0.75559 0.46005 0.78027 0.90055 0.92052 0.23816 0.02026 0.12414 1.17441 0.81399 0.75503 0.48022 0.86577 0.81056 0.92994 0.09209 0.17358 0.14323 1.17441 0.81399 0.76088 0.46913 0.85593 0.80851 0.93513 0.07761 0.14751 0.09978 1.17461 0.81397 0.81082 0.20179 0.73649 0.91861 0.80114 0.17669 0.13754 0.06467 1.17462 0.81398 0.81217 0.20769 0.71990 0.79327 0.94305 0.16963 0.06884 0.12376 1.17440 0.81398 0.76102 0.47560 0.87412 0.81909 0.93111 0.11497 0.17568 0.10382 1.17440 0.81400 0.76280 0.47592 0.86912 0.82287 0.93531 0.11648 0.16502 0.10203 1.17437 0.81401 0.76000 0.48234 0.87221 0.82171 0.93595 0.09993 0.17394 0.11053 1.17439 0.81399 0.76340 0.47963 0.87120 0.81573 0.93747 0.09216 0.16675 0.09299 0.51956 0.28234 0.51827 0.25705 0.51565 0.26836 0.51492 0.25997 0.51524 0.23483 0.51784 0.28408 0.51513 0.24909 0.51611 0.26292 0.51821 0.27713 0.51655 0.27078 0.52638 0.27708 0.51118 0.24018 0.51266 0.23799 0.51090 0.23521 0.51193 0.25306 0.52128 0.23798 0.51412 0.25096 0.51656 0.28151 0.52576 0.27324 0.52237 0.24297 0.51905 0.22656 0.51797 0.23425 0.49707 0.16003 0.52123 0.24961 0.52110 0.24779 0.52043 0.23957 0.51931 0.24103 0.50010 0.16185 0.47807 0.14313 0.47940 0.14701 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.424094 -0.424940 -0.397722 -0.396346 -0.216497 -0.224989 -0.392132 -0.435722 -0.352796 -0.367961 -0.494922 -0.174291 -0.494096 -0.504238 -0.172043 -0.542310 -0.175561 -0.188059 -0.238822 -0.142879 0.163666 0.173095 -0.243777 -0.237958 -0.244998 -0.207719 0.198097 0.224679 0.215983 0.225109 0.249935 0.198077 0.235779 0.220974 0.204662 0.212663 0.196543 0.248637 0.249341 0.253892 0.235018 0.240737 0.234925 0.201933 0.201003 0.234657 0.254396 0.247784 0.342905 0.229160 0.231106 0.240006 0.239664 0.338052 0.378808 0.373585 0.00000 -18.74164 -10.05361 -10.03668 -9.95971 -9.94887 -9.92568 -9.91556 -9.91484 -9.91329 -9.91265 -9.91082 -9.90819 -9.90699 -9.90672 -9.90298 -9.90196 -9.90061 -9.90052 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0.18430 0.18843 0.19438 0.19776 0.19966 0.20726 0.20986 0.21783 0.22134 0.22357 0.22652 0.23893 0.24116 0.24834 0.25527 0.26352 0.26563 0.27260 0.27462 0.27664 0.28461 0.28985 0.29728 0.29833 0.30221 0.31027 0.31307 0.31598 0.32494 0.32586 0.33306 0.33480 0.33902 0.34129 0.34864 0.36046 0.36320 0.36969 0.37335 0.37971 0.38262 0.38530 0.38755 0.39440 0.39997 0.40351 0.41357 0.41860 0.42175 0.43112 0.43475 0.43753 0.44297 0.44464 0.45548 0.46213 0.46670 0.47604 0.47743 0.48460 0.49205 0.49631 0.50634 0.50681 0.51776 0.52669 0.53150 0.54181 0.54335 0.55859 0.56159 0.57781 0.58778 0.59386 0.59609 0.60416 0.61643 0.61793 0.62762 0.63398 0.64937 0.65840 0.66224 0.66516 0.69200 0.69634 0.69751 0.70764 0.73070 0.74523 0.75884 0.76570 0.79015 0.79376 0.80261 0.80461 0.81241 0.83101 0.84174 0.84452 0.84796 0.85247 0.86356 0.86860 0.88701 0.89354 0.89947 0.91218 0.91872 0.93215 0.93789 0.94706 0.95236 0.97632 0.98901 1.00652 1.01033 1.02087 1.03166 1.04391 1.05004 1.06702 1.07995 1.09053 1.10044 1.11436 1.14062 1.14443 1.15321 1.17097 1.18299 1.18552 1.19926 1.22320 1.24322 1.26353 1.27973 1.30628 1.32045 1.33076 1.34148 1.34725 1.36739 1.37531 1.38864 1.39772 1.40704 1.42070 1.43365 1.47287 1.56274 1.62047 1.68486 1.71824 1.72932 1.74675 22.34511 22.36055 22.38344 22.41757 22.45482 22.49824 22.53191 22.53725 22.57002 22.60861 22.61608 22.64137 22.65077 22.66776 22.67258 22.68065 22.69995 22.73059 22.75195 22.76504 41.44976 41.45352 41.51484 41.52598 41.52687 41.55570 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 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5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13236 0.85943 0.94323 0.93064 1.09419 1.04232 1.29450 0.30800 0.36091 0.50855 1.13239 0.85941 0.94702 0.92792 1.10812 1.06264 1.25565 0.33617 0.33689 0.48515 1.13238 0.85936 0.95514 0.89055 1.18959 1.13407 1.11694 0.42556 0.36182 0.35472 1.13235 0.85940 0.94658 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0.24389 0.50827 0.23920 0.50547 0.21916 0.50419 0.24788 0.51449 0.25646 0.51130 0.26081 0.50976 0.29514 0.51726 0.28401 0.51582 0.25935 0.51323 0.23727 0.51234 0.23476 0.47180 0.14435 0.51384 0.26511 0.51434 0.26771 0.51422 0.26241 0.51384 0.25755 0.49027 0.17638 0.47350 0.15078 0.46944 0.14728 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.474152 -0.451362 -0.420142 -0.474545 -0.232352 -0.223552 -0.401905 -0.438018 -0.341866 -0.370415 -0.472759 -0.165499 -0.485368 -0.509918 -0.152857 -0.518593 -0.141330 -0.192779 -0.227384 -0.158299 0.179205 0.230349 -0.233681 -0.216461 -0.228267 -0.218242 0.191956 0.238297 0.217079 0.222842 0.253324 0.190749 0.225814 0.229737 0.197070 0.209866 0.191254 0.251194 0.252532 0.275371 0.247928 0.229049 0.227891 0.195100 0.198726 0.224828 0.249500 0.252904 0.383854 0.221052 0.217943 0.223367 0.228610 0.333344 0.375725 0.383286 0.00000 -1.53317371e+00 4.14272118e-01 3.53854233e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8969 1.0530 0.0899 4.0377 -157.2937 -165.7888 -151.6608 2.7003 -21.2373 -4.2681 0.9541 -7.5410 6.5870 2.7003 -21.2373 -4.2681 -155.1450 13.6675 -7.0813 -56.7568 -61.5879 -78.2248 0.2879 5.2984 -15.9781 29.7233 -15910.1052 -4982.9135 -861.7556 -265.8374 -564.2030 -827.2975 -304.4527 256.9690 -154.6809 -2983.9851 -2755.6372 -879.6368 178.3488 -163.6009 -240.7404 0 -1229.8575717 4.216E-9 1.79E-5 0.7093266,-5.606569,4.8972424,2.0075836,-15.7894035,-3.1732147 C01 [X(C20H30O6)] -1.5331737 0.4142721 0.0353854 @ -0.000020699 0.000035076 0.000035415 0.000015213 -0.000006047 0.000009439 -0.000006790 -0.000000206 -0.000005764 -0.000083800 -0.000067159 0.000019622 0.000003277 -0.000002239 0.000005913 -0.000027712 -0.000032260 -0.000045652 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0.000001845 -0.000000519 0.000001469 0.000002482 -0.000001521 -0.000001510 -0.000002171 0.000002501 0.000001699 0.000001954 -0.000000586 -0.000005480 -0.000003558 -0.000000382 0.000002666 0.000000089 0.000005202 0.000001537 0.000003055 -0.000004615 0.000005225 -0.000003503 -0.000000272 0.000003766 -0.000001341 -0.000002474 -0.000002864 0.000002209 -0.000007526 -0.000002315 0.000001619 -0.000002559 -0.000004564 -0.000004479 0.000000502 0.000007843 0.000002260 0.000003359 -0.000003773 -0.000003100 0.000001752 0.000003933 0.000006901 0.000000013 0.000006169 0.000007599 0.000000530 -0.000002182 0.000009562 -0.000023372 -0.000002042 -0.000008863 0.000001352 -0.000002017 -0.000003216 0.000000687 0.000003614 -0.000005183 -0.000001810 -0.000000272 0.000000996 0.000000519 -0.000016143 -0.000002130 -0.000004374 0.000003780 -0.000002492 0.000001288 0.000002413 0.000001962 -0.000003050 336.21039999999977 AuxInfo=1/0/N:11,15,7,26,25,18,24,23,9,10,16,20,19,8,14,13,17,12,22,21,2,1,4,6,3,5/CRV:2.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,19.3,20.3,24.1,26.1/rA:56OOOOO1O1CCCCCCCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s7;s1s8;s10;s9;s11;;s2s16;s15s16;s12;s17;s3s5s13;s4s6s14;s19;s20;s23;s24s25;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s16;s16;s17;s18;s19;s20;s1;s23;s24;s25;s26;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000133471 EM64L-G09RevD.01 8-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C20H30O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 336.21039999999977 0 1 AuxInfo=1/0/N:11,15,7,26,25,18,24,23,9,10,16,20,19,8,14,13,17,12,22,21,2,1,4,6,3,5/CRV:2.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,19.3,20.3,24.1,26.1/rA:56OOOOO1O1CCCCCCCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s7;s1s8;s10;s9;s11;;s2s16;s15s16;s12;s17;s3s5s13;s4s6s14;s19;s20;s23;s24s25;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s16;s16;s17;s18;s19;s20;s1;s23;s24;s25;s26;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11568.inp" -scrdir="/scratch/" chk=000133471-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 000133471 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000244 0.000054 0.112218 0.023145 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.079257e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2266.4280201628 320 744 320 99 99 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 56 56 56 1.00e+00 60 F C20H30O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.21039999999977 AuxInfo=1/0/N:11,15,7,26,25,18,24,23,9,10,16,20,19,8,14,13,17,12,22,21,2,1,4,6,3,5/CRV:2.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,19.3,20.3,24.1,26.1/rA:56OOOOO1O1CCCCCCCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s7;s1s8;s10;s9;s11;;s2s16;s15s16;s12;s17;s3s5s13;s4s6s14;s19;s20;s23;s24s25;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s16;s16;s17;s18;s19;s20;s1;s23;s24;s25;s26;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2441738 0.0779028 0.0629500 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= 23436 NPrTT= 118006 LenC2= 18166 LenP2D= 54008. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 1.68D-03 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 294 296 297 297 299 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1229.23074781793 -1229.18866081106 0.042087006872 -1229.61226433807 -0.423603527010 -1229.35079359840 0.261470739673 -1229.79970187744 -0.448908279040 -1229.85290594405 -0.053204066613 -1229.85609866876 -0.003192724716 -1229.85722798181 -0.001129313047 -1229.85736582662 -0.000137844806 -1229.85737813980 -0.000012313187 -1229.85750583640 -0.000127696600 -1229.85750803260 -0.000002196191 -1229.85750078366 0.000007248936 -1229.85751071944 -0.000009935785 -1229.85751101937 -0.000000299925 -1229.85751102412 -0.000000004745 -1229.85751102461 -0.000000000492 -1229.85751102473 -0.000000000122 -1229.85751102477 -0.000000000045 -1229.85751102 19 1.223780307366e+03 -7.404923814122e+03 2.684857975568e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330238 IEndB= 330238 NGot= 939524096 MDV= 939313219 LenX= 939313219 LenY= 939210378 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 939523212 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= 640000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.19D-14 1.00D-09 XBig12= 9.08D+02 2.65D+01. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.19D-14 1.00D-09 XBig12= 2.61D+02 2.10D+00. 168 vectors produced by pass 2 Test12= 2.19D-14 1.00D-09 XBig12= 6.97D-01 5.56D-02. 168 vectors produced by pass 3 Test12= 2.19D-14 1.00D-09 XBig12= 2.38D-04 1.23D-03. 87 vectors produced by pass 4 Test12= 2.19D-14 1.00D-09 XBig12= 2.14D-08 1.22D-05. 4 vectors produced by pass 5 Test12= 2.19D-14 1.00D-09 XBig12= 2.14D-12 1.68D-07. 1 vectors produced by pass 6 Test12= 2.19D-14 1.00D-09 XBig12= 8.65D-16 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 764 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 269.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 356.345 -68.401 258.678 -17.698 14.645 193.501 607.176 -210.337 483.327 -100.059 58.089 397.845 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9052S Sat Jul 8 15:40:36 2017 -18.82906 -18.80826 -18.78426 -18.76623 -18.75968 -18.74164 -10.05359 -10.03668 -9.95971 -9.94887 -9.92568 -9.91556 -9.91483 -9.91328 -9.91264 -9.91080 -9.90820 -9.90698 -9.90671 -9.90297 -9.90194 -9.90061 -9.90052 -9.89578 -9.89555 -9.89057 -1.03030 -1.01412 -0.95222 -0.93423 -0.92662 -0.90805 -0.75354 -0.74570 -0.73802 -0.73162 -0.71802 -0.70002 -0.68285 -0.66347 -0.64395 -0.61634 -0.60149 -0.58101 -0.55556 -0.54695 -0.52928 -0.52000 -0.51082 -0.50311 -0.49835 -0.49376 -0.46107 -0.46035 -0.45464 -0.44189 -0.43353 -0.43239 -0.42931 -0.42260 -0.41572 -0.41099 -0.40727 -0.40423 -0.39142 -0.38811 -0.38719 -0.37417 -0.37281 -0.36650 -0.36204 -0.35337 -0.34576 -0.34198 -0.33867 -0.33370 -0.33128 -0.32844 -0.31990 -0.31505 -0.30790 -0.30688 -0.30513 -0.30217 -0.30045 -0.29497 -0.29247 -0.28962 -0.28788 -0.27705 -0.27463 -0.26349 -0.25486 -0.24679 -0.23228 -0.22669 -0.21256 -0.21102 -0.18604 -0.08477 -0.06675 -0.04960 -0.02344 -0.00753 0.01702 0.02977 0.04018 0.04567 0.07282 0.07783 0.08569 0.09039 0.09360 0.09555 0.10091 0.10552 0.11235 0.11393 0.11573 0.12032 0.12197 0.12791 0.13194 0.13368 0.13678 0.13888 0.14372 0.14801 0.15071 0.15469 0.15758 0.16083 0.16302 0.16861 0.17469 0.17622 0.17947 0.18327 0.18432 0.18843 0.19439 0.19777 0.19967 0.20727 0.20986 0.21785 0.22134 0.22358 0.22652 0.23894 0.24117 0.24834 0.25527 0.26353 0.26564 0.27261 0.27463 0.27668 0.28462 0.28986 0.29732 0.29839 0.30223 0.31027 0.31312 0.31600 0.32495 0.32586 0.33307 0.33480 0.33901 0.34127 0.34866 0.36049 0.36319 0.36972 0.37337 0.37972 0.38261 0.38531 0.38755 0.39442 0.39997 0.40350 0.41359 0.41859 0.42175 0.43112 0.43474 0.43752 0.44298 0.44465 0.45547 0.46213 0.46670 0.47606 0.47744 0.48461 0.49205 0.49631 0.50636 0.50685 0.51776 0.52672 0.53149 0.54181 0.54337 0.55862 0.56159 0.57782 0.58779 0.59385 0.59608 0.60417 0.61643 0.61792 0.62762 0.63399 0.64936 0.65840 0.66224 0.66517 0.69201 0.69635 0.69751 0.70765 0.73068 0.74523 0.75884 0.76570 0.79014 0.79376 0.80261 0.80459 0.81241 0.83102 0.84176 0.84454 0.84796 0.85247 0.86360 0.86861 0.88703 0.89355 0.89948 0.91219 0.91873 0.93216 0.93790 0.94707 0.95236 0.97633 0.98901 1.00653 1.01034 1.02087 1.03167 1.04390 1.05004 1.06704 1.07995 1.09053 1.10044 1.11437 1.14062 1.14443 1.15322 1.17098 1.18299 1.18552 1.19926 1.22321 1.24324 1.26353 1.27974 1.30630 1.32046 1.33077 1.34149 1.34726 1.36739 1.37533 1.38864 1.39773 1.40706 1.42070 1.43374 1.47288 1.56274 1.62048 1.68485 1.71824 1.72931 1.74674 22.34512 22.36056 22.38345 22.41758 22.45482 22.49825 22.53191 22.53726 22.57002 22.60861 22.61608 22.64137 22.65078 22.66776 22.67258 22.68065 22.69995 22.73061 22.75196 22.76505 41.44977 41.45352 41.51483 41.52598 41.52687 41.55570 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.474178 -0.451392 -0.420137 -0.474610 -0.232351 -0.223616 -0.401690 -0.437985 -0.341904 -0.370209 -0.472889 -0.165527 -0.485428 -0.510064 -0.153014 -0.518649 -0.141338 -0.192611 -0.227434 -0.158240 0.179185 0.230577 -0.233594 -0.216576 -0.228284 -0.218254 0.191926 0.238250 0.217069 0.222829 0.253332 0.190757 0.225762 0.229686 0.197090 0.209875 0.191277 0.251198 0.252536 0.275394 0.247941 0.229128 0.227907 0.195096 0.198753 0.224796 0.249529 0.252882 0.383856 0.220970 0.217981 0.223431 0.228599 0.333359 0.375723 0.383281 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O O C C C C C C C C C C C C C C C C C C C C -0.090322 -0.118033 -0.044414 -0.091329 -0.232351 -0.223616 0.028485 0.001912 0.102185 0.085240 -0.065924 0.025750 0.018306 0.013271 0.076114 -0.095646 0.057415 0.032185 0.022095 0.094642 0.179185 0.230577 -0.012624 0.001405 -0.004853 0.010345 0.00000 -1.47089179e+00 -5.97001094e-01 6.23061446e-02 3.56344920e+02 -6.84012682e+01 2.58678105e+02 -1.76977604e+01 1.46452084e+01 1.93501455e+02 -5.2447 0.0006 0.0008 0.0009 1.4619 4.9606 13.3776 16.4579 19.8068 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.1629 16.1502 19.7951 23.8561 32.9717 40.7459 45.9878 60.0309 64.7166 70.7232 74.0848 79.3931 97.8506 106.3106 114.9395 125.0628 145.4660 151.3613 163.9386 179.0186 192.0698 202.2404 222.2581 229.7086 245.4757 259.6615 274.1252 277.3242 292.3700 298.6809 318.8033 342.1855 352.4188 414.2001 421.1364 431.1406 443.8001 457.4957 478.7853 484.1065 506.6810 510.1362 514.5598 528.5836 554.1424 581.3041 592.9622 596.0834 617.3624 644.7881 672.7195 739.3718 749.8093 767.9602 810.1934 817.8100 821.8490 840.3608 855.0719 875.7016 878.4403 898.7981 903.8304 914.8844 925.3249 935.9615 947.8568 959.1220 966.7237 976.0069 1000.2807 1003.8721 1009.4549 1011.9071 1026.6352 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