Gaussian 09 GINC-KIMIK2030 CBGUSER 000221478 EM64L-G09RevD.01 4-Dec-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 328.2329999999998 0 1 AuxInfo=1/0/N:25,26,10,9,23,24,6,11,13,12,14,15,17,16,18,7,8,19,20,21,22,5,3,4,1,2/E:(1,2)(5,6)(8,9,10,11)(12,13,14,15)(16,17)(18,19)(20,21)(23,24)(25,26)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1/rA:52OOO1O1CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s7;s8;s7;s8;s11;s12;s13;s14;s1s15s17;s2s16s18;s1s3;s2s4;s21;s22;s23;s24;s6;s6;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17014.inp" -scrdir="/scratch/" chk=000221478.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 000221478 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 16 16 16 16 12 12 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 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 21 22 23 23 23 24 24 24 25 25 25 26 26 26 19 21 20 22 21 22 6 7 8 9 10 27 28 11 13 12 14 29 30 31 32 33 34 15 35 16 36 17 37 18 38 19 39 20 40 19 41 20 42 23 24 25 43 44 26 45 46 47 48 49 50 51 52 1.3995 1.3931 1.3997 1.3928 1.2011 1.2011 1.5563 1.5333 1.5291 1.5409 1.5255 1.1083 1.1083 1.3998 1.4099 1.3992 1.411 1.0957 1.0955 1.0966 1.0958 1.0978 1.096 1.4 1.0912 1.4007 1.0904 1.3909 1.0921 1.3903 1.0916 1.3931 1.0924 1.3926 1.0924 1.4056 1.0875 1.406 1.0874 1.5059 1.506 1.5221 1.113 1.1134 1.5221 1.1133 1.1129 1.1002 1.097 1.0979 1.1002 1.097 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 20 6 6 6 7 7 8 5 5 5 10 10 27 5 5 11 5 5 12 5 5 5 29 29 30 6 6 6 32 32 33 7 7 15 8 8 16 7 7 17 8 8 18 11 11 19 12 12 20 13 13 19 14 14 20 1 1 15 2 2 16 1 1 3 2 2 4 21 21 21 25 25 43 22 22 22 26 26 45 23 23 23 47 47 48 24 24 24 50 50 51 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 21 22 7 8 9 8 9 9 10 27 28 27 28 28 11 13 13 12 14 14 29 30 31 30 31 31 32 33 34 33 34 34 15 35 35 16 36 36 17 37 37 18 38 38 19 39 39 20 40 40 19 41 41 20 42 42 15 17 17 16 18 18 3 23 23 4 24 24 25 43 44 43 44 44 26 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 124.5781 124.583 111.3978 107.6217 109.636 109.4344 105.8793 112.9233 113.6723 109.1103 109.2208 109.2502 109.1755 106.1378 122.0281 119.0499 118.8603 122.4413 118.6265 118.9107 111.6246 111.7774 110.8175 108.1441 107.0866 107.162 110.9482 111.6605 111.8563 107.373 107.511 107.2582 121.3196 120.552 118.1274 121.241 120.6267 118.1318 121.1036 119.71 119.1861 121.1027 119.585 119.3113 118.1752 120.4966 121.3282 118.2225 120.451 121.3265 118.2924 121.7092 119.9983 118.261 121.7536 119.9853 125.5525 112.2046 122.2395 125.5796 112.158 122.2607 123.3946 106.1807 130.4185 123.418 106.1857 130.3903 110.5254 108.2747 110.5595 110.8258 110.8829 105.6384 110.5269 110.5589 108.2716 110.8843 110.8243 105.6405 111.5576 111.0422 111.8176 107.5557 107.1794 107.4593 111.5533 111.0435 111.8169 107.5571 107.1788 107.4625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 19 19 22 22 20 20 7 7 7 8 8 8 9 9 9 6 6 8 8 9 9 6 6 7 7 9 9 6 6 6 7 7 7 8 8 8 5 5 5 27 27 27 28 28 28 5 5 13 13 5 5 11 11 5 5 14 14 5 5 12 12 7 7 35 35 8 8 36 36 7 7 37 37 8 8 38 38 11 11 39 39 12 12 40 40 13 13 41 41 14 14 42 42 1 1 1 3 3 3 2 2 2 4 4 4 21 21 21 43 43 43 44 44 44 22 22 22 45 45 45 46 46 46 1 1 1 1 2 2 2 2 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 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 19 19 21 21 20 20 22 22 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 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 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 15 17 3 23 16 18 4 24 10 27 28 10 27 28 10 27 28 11 13 11 13 11 13 12 14 12 14 12 14 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 15 35 15 35 17 37 17 37 16 36 16 36 18 38 18 38 19 39 19 39 20 40 20 40 19 41 19 41 20 42 20 42 1 17 1 17 2 18 2 18 1 15 1 15 2 16 2 16 25 43 44 25 43 44 26 45 46 26 45 46 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 4.3782 -176.2867 -0.5841 178.5967 3.6895 -176.7723 -0.6079 178.5833 -176.3604 -54.1604 61.4546 -56.3988 65.8011 -178.5838 66.7789 -171.0211 -55.406 -22.8608 160.0313 -141.7452 41.1469 96.2637 -80.8441 107.8425 -70.4506 -130.9591 50.7477 -13.2986 168.4083 -177.4512 -56.1788 63.2831 62.2685 -176.4592 -56.9973 -57.4599 63.8125 -176.7257 -179.5975 60.6631 -59.5516 58.28 -61.4594 178.3259 -57.3875 -177.1268 62.6584 -178.2117 1.4302 -1.0985 178.5434 178.2628 -1.9384 1.0623 -179.1388 -178.7076 1.0368 -0.4192 179.3253 178.7566 -1.6245 0.4022 -179.979 0.4586 -179.5858 -179.1917 0.7639 0.2043 -179.7879 -179.5463 0.4615 -0.3887 179.7429 179.8114 -0.0571 -0.1706 179.8881 -179.7904 0.2682 179.5164 0.2442 -0.4388 -179.711 179.5304 0.0362 -0.4775 -179.9717 -179.6373 -0.2769 0.2334 179.5939 -179.6077 -0.052 0.3347 179.8905 136.6575 -101.7802 13.5004 -44.2408 77.3215 -167.3979 136.6504 13.491 -101.7901 -44.236 -167.3954 77.3235 54.0861 174.0517 -65.9299 -65.9565 54.009 174.0275 177.0553 -62.9792 57.0392 54.0826 174.048 -65.9291 177.053 -62.9817 57.0412 -65.9562 54.0092 174.032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 280 312 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 52 52 52 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= 21736 NPrTT= 110370 LenC2= 16610 LenP2D= 50722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 4.28D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00125 0.00233 0.00254 0.00364 0.00430 0.00470 0.00552 0.00721 0.01304 0.01525 0.01632 0.01749 0.01759 0.01791 0.02001 0.02022 0.02074 0.02075 0.02079 0.02085 0.02094 0.02106 0.02117 0.02125 0.02136 0.02144 0.02148 0.02168 0.02334 0.02459 0.03486 0.03964 0.04115 0.04742 0.04787 0.04811 0.05281 0.05296 0.05335 0.05360 0.05444 0.05591 0.05611 0.05615 0.05646 0.05660 0.05693 0.05791 0.06863 0.08759 0.09281 0.09630 0.12282 0.13188 0.13263 0.14663 0.15312 0.15709 0.15975 0.15988 0.15993 0.15999 0.15999 0.16000 0.16001 0.16003 0.16003 0.16009 0.16011 0.16020 0.16027 0.16040 0.16107 0.16119 0.16190 0.16250 0.17495 0.20263 0.21900 0.22020 0.22052 0.22182 0.22343 0.22998 0.23179 0.24100 0.24154 0.24785 0.25003 0.25023 0.25316 0.25448 0.26197 0.26371 0.27548 0.28406 0.29082 0.29845 0.30065 0.30354 0.30378 0.31732 0.32057 0.32137 0.32239 0.32294 0.32787 0.32889 0.33158 0.33664 0.33700 0.33876 0.33931 0.33957 0.34017 0.34031 0.34084 0.34138 0.34151 0.34169 0.34213 0.34338 0.34533 0.34585 0.34644 0.34670 0.34788 0.34930 0.35113 0.35261 0.39137 0.39496 0.41564 0.41664 0.42062 0.42353 0.44733 0.45249 0.45404 0.46009 0.46141 0.46451 0.46478 0.46847 0.50756 0.53258 0.57334 0.87463 1.04262 RFO step: Lambda=-2.11427008D-08. 1 2 3 0.00117007 0.00000123 0.00000000 0.00000079 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 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 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 2.70494 2.66725 2.70479 2.66781 2.35820 2.35811 2.96904 2.93517 2.92603 2.94446 2.91643 2.09391 2.09410 2.67487 2.68886 2.67289 2.68883 2.08714 2.08675 2.08712 2.08904 2.08639 2.08832 2.67604 2.06691 2.67621 2.06721 2.65524 2.07105 2.65538 2.07111 2.66745 2.06012 2.66789 2.06010 2.67113 2.06774 2.67216 2.06773 2.87410 2.87407 2.90694 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2.96906 2.93508 2.92605 2.94448 2.91645 2.09391 2.09411 2.67483 2.68888 2.67292 2.68883 2.08714 2.08673 2.08711 2.08904 2.08639 2.08831 2.67604 2.06692 2.67618 2.06721 2.65523 2.07106 2.65539 2.07111 2.66747 2.06011 2.66789 2.06011 2.67116 2.06774 2.67215 2.06773 2.87406 2.87404 2.90700 2.09193 2.09195 2.90710 2.09222 2.09159 2.08505 2.08648 2.08503 2.08501 2.08640 2.08491 2.18764 2.18799 1.94164 1.89213 1.90051 1.90728 1.86000 1.96290 2.01277 1.89712 1.89251 1.89767 1.89500 1.86322 2.15627 2.07640 2.04924 2.15197 2.07967 2.05105 1.94565 1.95643 1.90897 1.88891 1.87811 1.88310 1.91977 1.94714 1.95600 1.88242 1.87237 1.88303 2.13380 2.10039 2.04900 2.13441 2.09444 2.05433 2.12053 2.08490 2.07765 2.11879 2.08503 2.07923 2.06967 2.10735 2.10616 2.06789 2.10985 2.10545 2.08782 2.11884 2.07652 2.08782 2.11924 2.07611 2.20114 1.97674 2.10530 2.20130 1.97548 2.10641 2.17840 1.89518 2.20961 2.17828 1.89477 2.21014 1.96816 1.88095 1.88055 1.94346 1.94334 1.84134 1.96831 1.87985 1.88154 1.94248 1.94424 1.84138 1.93889 1.92332 1.93900 1.89350 1.87409 1.89340 1.93893 1.92282 1.93885 1.89344 1.87438 1.89383 -0.01454 3.13017 0.00879 -3.13256 0.01827 -3.12184 -0.00078 -3.14150 -3.07889 -0.94341 1.07586 -0.98127 1.15422 -3.10971 1.15948 -2.98823 -0.96896 -0.24916 2.94814 -2.33779 0.85951 1.82016 -1.26572 1.92202 -1.18488 -2.24226 0.93402 -0.18037 2.99591 -3.12567 -1.00511 1.08269 1.06145 -3.10118 -1.01338 -1.02812 1.09244 -3.10294 3.12828 1.04010 -1.07362 0.99309 -1.09509 3.07437 -1.02780 -3.11598 1.05348 -3.08443 0.05916 0.00226 -3.13734 3.08492 -0.07207 -0.00437 3.12182 -3.10847 0.03429 -0.00103 -3.14146 3.10652 -0.05272 -0.00238 3.12157 0.00343 -3.14104 -3.14010 -0.00138 0.00375 -3.13695 -3.13898 0.00350 0.00073 3.13988 -3.12552 0.01363 0.00297 3.13885 -3.12104 0.01484 3.13773 -0.00720 -0.00100 3.13726 3.14004 -0.00314 -0.00244 3.13757 -3.13931 0.00521 0.00466 -3.13400 3.14007 -0.00013 0.00406 -3.13615 -3.14065 -0.98849 0.99082 0.00120 2.15336 -2.15052 -3.12000 1.01296 -0.96635 0.02248 -2.12774 2.17614 1.04232 3.14140 -1.04275 -1.07470 1.02438 3.12342 -3.12446 -1.02538 1.07366 1.04791 -3.13658 -1.03744 -3.12029 -1.02159 1.07755 -1.07053 1.02816 3.12730 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000006 0.006869 0.001170 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.799796e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 21 22 23 23 23 24 24 24 25 25 25 26 26 26 19 21 20 22 21 22 6 7 8 9 10 27 28 11 13 12 14 29 30 31 32 33 34 15 35 16 36 17 37 18 38 19 39 20 40 19 41 20 42 23 24 25 43 44 26 45 46 47 48 49 50 51 52 1.4314 1.4114 1.4313 1.4117 1.2479 1.2479 1.5711 1.5532 1.5484 1.5581 1.5433 1.108 1.1081 1.4155 1.4229 1.4144 1.4229 1.1045 1.1043 1.1045 1.1055 1.1041 1.1051 1.4161 1.0938 1.4162 1.0939 1.4051 1.096 1.4052 1.096 1.4116 1.0902 1.4118 1.0902 1.4135 1.0942 1.414 1.0942 1.5209 1.5209 1.5383 1.107 1.107 1.5383 1.1071 1.1068 1.1034 1.1041 1.1034 1.1033 1.1041 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 20 6 6 6 7 7 8 5 5 5 10 10 27 5 5 11 5 5 12 5 5 5 29 29 30 6 6 6 32 32 33 7 7 15 8 8 16 7 7 17 8 8 18 11 11 19 12 12 20 13 13 19 14 14 20 1 1 15 2 2 16 1 1 3 2 2 4 21 21 21 25 25 43 22 22 22 26 26 45 23 23 23 47 47 48 24 24 24 50 50 51 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 21 22 7 8 9 8 9 9 10 27 28 27 28 28 11 13 13 12 14 14 29 30 31 30 31 31 32 33 34 33 34 34 15 35 35 16 36 36 17 37 37 18 38 38 19 39 39 20 40 40 19 41 41 20 42 42 15 17 17 16 18 18 3 23 23 4 24 24 25 43 44 43 44 44 26 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 125.3384 125.37 111.2534 108.4103 108.8884 109.2814 106.5684 112.4633 115.3178 108.7001 108.4338 108.7359 108.57 106.7544 123.5417 118.9712 117.4132 123.3001 119.1549 117.517 111.4768 112.0952 109.3762 108.2279 107.6063 107.8939 109.9959 111.5642 112.0678 107.854 107.2797 107.8893 122.2567 120.3442 117.399 122.2921 120.0032 117.7046 121.4975 119.4544 119.0424 121.3984 119.4625 119.1315 118.5824 120.7433 120.6741 118.4811 120.8858 120.633 119.622 121.4021 118.9757 119.622 121.4245 118.9527 126.1108 113.262 120.6269 126.1261 113.185 120.6889 124.8126 108.5876 126.5997 124.8094 108.563 126.6276 112.7688 107.7743 107.7406 111.3581 111.3416 105.5002 112.7758 107.7101 107.799 111.3022 111.3935 105.5026 111.0927 110.1988 111.0986 108.4864 107.375 108.4841 111.0917 110.1719 111.0905 108.4857 107.3925 108.5053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 19 19 22 22 20 20 7 7 7 8 8 8 9 9 9 6 6 8 8 9 9 6 6 7 7 9 9 6 6 6 7 7 7 8 8 8 5 5 5 27 27 27 28 28 28 5 5 13 13 5 5 11 11 5 5 14 14 5 5 12 12 7 7 35 35 8 8 36 36 7 7 37 37 8 8 38 38 11 11 39 39 12 12 40 40 13 13 41 41 14 14 42 42 1 1 1 3 3 3 2 2 2 4 4 4 21 21 21 43 43 43 44 44 44 22 22 22 45 45 45 46 46 1 1 1 1 2 2 2 2 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 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 19 19 21 21 20 20 22 22 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 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 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 15 17 3 23 16 18 4 24 10 27 28 10 27 28 10 27 28 11 13 11 13 11 13 12 14 12 14 12 14 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 15 35 15 35 17 37 17 37 16 36 16 36 18 38 18 38 19 39 19 39 20 40 20 40 19 41 19 41 20 42 20 42 1 17 1 17 2 18 2 18 1 15 1 15 2 16 2 16 25 43 44 25 43 44 26 45 46 26 45 46 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 -0.9247 179.2706 0.531 -179.449 1.0231 -178.8895 -0.0441 -180.0046 -176.3993 -54.0372 61.66 -56.2086 66.1535 -178.1492 66.4416 -171.1963 -55.499 -14.3141 168.8972 -133.9884 49.2228 104.2482 -72.5406 110.1572 -67.8678 -128.4305 53.5445 -10.2954 171.6796 -179.0871 -57.5869 62.036 60.8127 -177.6871 -58.0642 -58.9105 62.5897 -177.7873 179.2467 59.6016 -61.5046 56.9038 -62.7414 176.1525 -58.8859 -178.531 60.3628 -176.7089 3.4088 0.1264 -179.7559 176.736 -4.1442 -0.2492 178.8706 -178.1113 1.9529 -0.0561 -179.9919 177.9988 -3.011 -0.14 178.8502 0.2001 -179.971 -179.9143 -0.0854 0.2142 -179.7406 -179.8486 0.1966 0.042 179.9005 -179.0813 0.7772 0.172 179.8438 -178.8215 0.8503 179.7939 -0.4146 -0.0351 179.7564 179.9127 -0.1807 -0.1324 179.7742 -179.8845 0.2989 0.2536 -179.563 179.911 -0.0069 0.2311 -179.6868 -179.8483 -56.5276 56.876 0.1722 123.4928 -123.1035 -178.8812 57.9102 -55.4934 1.1592 -122.0494 124.5469 59.7441 180.0111 -59.7212 -61.5623 58.7047 178.9725 -179.0053 -58.7383 61.5295 59.9782 -179.7742 -59.5029 -178.8345 -58.5869 61.6845 -61.391 58.8566 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 328.2329999999998 AuxInfo=1/0/N:25,26,10,9,23,24,6,11,13,12,14,15,17,16,18,7,8,19,20,21,22,5,3,4,1,2/E:(1,2)(5,6)(8,9,10,11)(12,13,14,15)(16,17)(18,19)(20,21)(23,24)(25,26)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1/rA:52OOO1O1CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s7;s8;s7;s8;s11;s12;s13;s14;s1s15s17;s2s16s18;s1s3;s2s4;s21;s22;s23;s24;s6;s6;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3834645 0.0715332 0.0637587 -10.03320 -9.96523 -9.96350 -9.91891 -9.91508 -9.91432 -9.90776 -9.90710 -9.90512 -9.90326 -9.90211 -9.90134 -9.90065 -9.90037 -9.90020 -9.89937 -9.89264 -9.89103 -9.89042 -9.88164 -9.87513 -1.03933 -1.03818 -0.96616 -0.96501 -0.80064 -0.78504 -0.75245 -0.72790 -0.72280 -0.68789 -0.68548 -0.68195 -0.67723 -0.65271 -0.61610 -0.61429 -0.58273 -0.56956 -0.56592 -0.55427 -0.54162 -0.51436 -0.50988 -0.49776 -0.45806 -0.45704 -0.45421 -0.43740 -0.43624 -0.43129 -0.42622 -0.42115 -0.40879 -0.40249 -0.39767 -0.39577 -0.39083 -0.38896 -0.38583 -0.38112 -0.37801 -0.36917 -0.35856 -0.35724 -0.35188 -0.34544 -0.33715 -0.33510 -0.33198 -0.33118 -0.32967 -0.31954 -0.31758 -0.31431 -0.30978 -0.30830 -0.30096 -0.29865 -0.29666 -0.29340 -0.28495 -0.27624 -0.27509 -0.23491 -0.23377 -0.23316 -0.22821 -0.21130 -0.20001 -0.05513 -0.05238 -0.04264 -0.03109 -0.01640 -0.01209 0.06854 0.07548 0.08748 0.09280 0.09634 0.09691 0.10072 0.10243 0.10460 0.11349 0.12072 0.12600 0.12647 0.13285 0.13898 0.14419 0.14755 0.14958 0.15133 0.15331 0.15702 0.15852 0.16013 0.16176 0.17072 0.17339 0.17583 0.17623 0.17787 0.18045 0.18186 0.18782 0.19004 0.19406 0.19562 0.19666 0.20374 0.20639 0.21189 0.21725 0.22738 0.23018 0.24200 0.24635 0.25133 0.25406 0.25895 0.26506 0.26658 0.26831 0.27058 0.27808 0.28051 0.28359 0.28756 0.29355 0.29553 0.30130 0.30924 0.31171 0.31476 0.32045 0.33009 0.33276 0.33418 0.34271 0.34905 0.35376 0.35906 0.36540 0.36685 0.37013 0.37710 0.37966 0.38831 0.39251 0.39692 0.40082 0.40606 0.40938 0.41420 0.41783 0.42060 0.43047 0.44121 0.44340 0.44804 0.45081 0.45556 0.46420 0.46492 0.46908 0.47488 0.48225 0.49281 0.50353 0.51808 0.52298 0.53141 0.53803 0.54709 0.55691 0.56337 0.57960 0.58926 0.59351 0.59971 0.60811 0.61291 0.62660 0.63361 0.64418 0.65226 0.65357 0.66460 0.66663 0.70733 0.71374 0.71827 0.72668 0.72882 0.74529 0.75683 0.79264 0.79532 0.81069 0.81158 0.82496 0.83615 0.87230 0.88313 0.88410 0.89683 0.91151 0.91278 0.91985 0.92651 0.92716 0.94166 0.95093 0.95110 0.96236 0.96595 0.98667 1.00399 1.02181 1.03802 1.05281 1.05585 1.07014 1.07648 1.08466 1.08554 1.08649 1.09044 1.09852 1.10451 1.10930 1.11371 1.12159 1.12827 1.14867 1.16202 1.16904 1.18119 1.18746 1.21920 1.22100 1.23233 1.23997 1.27304 1.31553 1.32472 1.34101 1.37201 1.39716 1.40700 1.46211 1.50878 1.51775 1.52538 1.66676 1.67278 1.75083 1.76362 22.30441 22.38325 22.39362 22.39507 22.55182 22.56542 22.57074 22.57888 22.58186 22.58525 22.59488 22.63223 22.64728 22.64806 22.66039 22.66852 22.70152 22.74255 22.75040 22.78442 22.81213 22.81656 41.51132 41.51259 41.54748 41.54839 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 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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 1 0.1992 1.5815 0.2838 1.6190 -146.8387 -139.7841 -157.7259 -1.2081 11.8396 1.4430 1.2775 8.3321 -9.6096 -1.2081 11.8396 1.4430 6.1693 -1.3412 -2.8519 0.9597 142.0790 6.4552 -2.5306 -9.7033 -0.5227 2.5273 -16496.3022 -3085.7593 -953.8092 -167.3732 1254.5181 -27.6446 56.4511 812.8933 81.2444 -2995.6981 -3340.9156 -654.2735 87.7177 178.6625 -54.6233 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2329999999998 AuxInfo=1/0/N:25,26,10,9,23,24,6,11,13,12,14,15,17,16,18,7,8,19,20,21,22,5,3,4,1,2/E:(1,2)(5,6)(8,9,10,11)(12,13,14,15)(16,17)(18,19)(20,21)(23,24)(25,26)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1/rA:52OOO1O1CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s7;s8;s7;s8;s11;s12;s13;s14;s1s15s17;s2s16s18;s1s3;s2s4;s21;s22;s23;s24;s6;s6;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3560086 0.0686038 0.0609278 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= 285 285 285 285 285 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 21736 NPrTT= 110370 LenC2= 16393 LenP2D= 49811. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 4.34D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 285 285 285 286 286 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1152.73549115215 -1152.72827367719 0.007217474954 -1153.09444922516 -0.366175547970 -1152.16957847918 0.924870745986 -1153.24908226567 -1.079503786497 -1153.32751666906 -0.078434403381 -1153.33124495938 -0.003728290329 -1153.33143528858 -0.000190329193 -1153.33146917865 -0.000033890076 -1153.33170264295 -0.000233464292 -1153.33171326396 -0.000010621018 -1153.33171197891 0.000001285053 -1153.33171347379 -0.000001494876 -1153.33171352395 -0.000000050159 -1153.33171352534 -0.000000001391 -1153.33171352567 -0.000000000331 -1153.33171352561 0.000000000057 -1153.33171353 17 1.148961006707e+03 -7.087903455295e+03 2.586013604469e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314430 IEndB= 314430 NGot= 939524096 MDV= 939323963 LenX= 939323963 LenY= 939226178 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. 7.83794545e-02 6.22203637e-01 1.11648789e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 8 8 8 8 6 6 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 0.001806021 0.010326984 -0.008809600 -0.001570832 0.007527348 0.011449362 -0.023649558 -0.049472239 0.048327555 0.019449070 -0.035077411 -0.060890720 -0.003551200 -0.000419222 0.000998778 -0.004964766 -0.001407419 0.004508678 0.007914878 -0.004003760 0.001532477 -0.007320508 -0.005343780 -0.001978598 0.001873354 -0.003933748 -0.003277619 0.004610987 -0.002017466 0.001706876 -0.000066416 -0.005575807 0.003159220 -0.001006718 -0.003612122 -0.003505840 0.005428656 0.002278563 -0.006028150 -0.004684770 -0.000098817 0.006196926 -0.007815859 -0.009795182 0.009244623 0.006848652 -0.006909413 -0.012871989 0.000646204 -0.001705566 -0.000195938 -0.000913511 -0.001640942 -0.000019351 0.001989248 0.007334278 -0.005319734 -0.001169305 0.005708974 0.006925988 0.015793634 0.051540849 -0.041769054 -0.011997398 0.039023732 0.054143487 -0.002378111 0.012149913 -0.001284633 0.002216938 0.011501314 0.004010737 -0.012654239 -0.000565282 0.002374317 0.012394333 0.000531619 -0.003602373 -0.000165853 0.000452382 -0.000350184 0.001270873 -0.000646375 -0.000770728 0.000048171 0.003971859 -0.004384556 0.004315914 -0.003658330 -0.002110296 -0.004734213 -0.001985310 0.002090875 -0.000414941 -0.004074747 0.004693759 0.003055190 0.002538331 0.000369690 0.000380629 -0.004249511 -0.004093239 0.000058971 -0.000408798 0.001517183 -0.000740964 -0.001175493 -0.001640851 0.002125874 0.000383101 -0.000512041 -0.002489281 0.000333573 0.001290105 0.002279419 0.001022618 -0.001754237 -0.001957927 0.000592529 0.002253468 -0.001679544 0.003490073 -0.001560378 0.001697034 0.003140028 0.002221187 -0.001419235 -0.003148160 -0.000377329 -0.000091530 -0.005948376 0.006135562 -0.000413516 -0.004208092 -0.007354416 0.001481516 -0.003078388 -0.000544140 0.000057107 -0.001187839 0.002633405 -0.002559958 0.004068082 -0.000865939 0.000781593 -0.002496377 -0.003846437 -0.000320775 -0.000498671 -0.002839852 0.002568207 0.003825822 0.001615997 -0.000361549 -0.003399328 0.003157968 0.060890720 0.012045350 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1153.35176095007 -1153.35184208267 -0.000081132605 -1153.35196396994 -0.000121887264 -1153.35197053555 -0.000006565614 -1153.35196555650 0.000004979050 -1153.35197144582 -0.000005889318 -1153.35197163614 -0.000000190324 -1153.35197163842 -0.000000002275 -1153.35197163898 -0.000000000557 -1153.35197163908 -0.000000000103 -1153.35197164 10 1.147571902354e+03 -7.007399038856e+03 2.546595619542e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314430 IEndB= 314430 NGot= 939524096 MDV= 939323963 LenX= 939323963 LenY= 939226178 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.818721 -18.818059 -18.770070 -18.769394 -10.038669 -10.038032 -9.972515 -9.971519 -9.928401 -9.919961 -9.919470 -9.915490 -9.915314 -9.910909 -9.909835 -9.907943 -9.907832 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0.144587 0.149846 0.155690 0.158396 0.158749 0.161161 0.162549 0.162959 0.166111 0.167694 0.172329 0.174719 0.177201 0.179282 0.188916 0.189279 0.189686 0.189814 0.191306 0.198802 0.199942 0.202405 0.208154 0.216503 0.218233 0.235372 0.239282 0.246076 0.254589 0.255935 0.256794 0.262280 0.267819 0.270343 0.274919 0.275796 0.277713 0.281265 0.283671 0.289846 0.296918 0.304127 0.310355 0.314581 0.316341 0.324522 0.325789 0.332592 0.338610 0.339942 0.352418 0.352925 0.357721 0.358484 0.361328 0.371255 0.375217 0.377446 0.383574 0.388895 0.389867 0.392446 0.395136 0.403361 0.407930 0.412715 0.416121 0.431157 0.435962 0.436841 0.441013 0.444019 0.450716 0.453689 0.457307 0.466699 0.472290 0.477672 0.486345 0.500411 0.504967 0.506499 0.513970 0.525517 0.531087 0.543521 0.564191 0.573687 0.580228 0.589068 0.600406 0.604096 0.605518 0.625283 0.630340 0.633140 0.647180 0.651082 0.655827 0.694436 0.702489 0.706263 0.709086 0.711589 0.727759 0.734909 0.800057 0.803222 0.810261 0.817517 0.821431 0.825975 0.867891 0.880546 0.881471 0.889812 0.890647 0.901836 0.910691 0.920825 0.932047 0.937467 0.941778 0.955873 0.963044 0.969831 0.982773 1.015188 1.018649 1.038018 1.044700 1.060004 1.062902 1.063201 1.063861 1.073460 1.084042 1.085328 1.091907 1.095929 1.098581 1.100809 1.113260 1.114468 1.137322 1.145480 1.155958 1.193711 1.205089 1.214092 1.222248 1.234501 1.251788 1.279524 1.293325 1.302971 1.335865 1.371992 1.411351 1.415646 1.472502 1.490865 1.510944 1.527313 1.658808 1.663954 1.729468 1.742117 22.295723 22.370900 22.383916 22.386074 22.542859 22.556113 22.568594 22.571607 22.578314 22.580974 22.588763 22.619932 22.641609 22.642427 22.649518 22.655565 22.696717 22.725007 22.734733 22.766221 22.788305 22.793473 41.506565 41.507544 41.533477 41.534356 29.114894 29.114901 29.116734 29.116735 15.957971 15.957968 15.957087 15.957031 15.958572 15.956417 15.956417 15.954616 15.954740 15.953876 15.953859 15.953871 15.954520 15.953537 15.954120 15.954144 15.953696 15.957601 15.957613 15.957616 15.955696 15.956874 2.514053 2.514055 2.808618 2.808786 1.462315 1.554158 1.503071 1.517139 1.467111 1.612398 1.590907 1.582453 1.650226 1.491853 1.556352 1.659719 1.436087 1.506589 1.491352 1.548017 1.569345 1.629249 1.504473 1.273113 1.490774 1.459580 1.305236 1.159815 1.158298 1.700594 1.521946 1.290813 1.405946 1.503707 1.682191 1.642983 1.105457 1.329067 1.327480 1.223102 1.218390 1.280161 1.397595 1.335998 1.460426 1.310195 1.178227 1.282621 1.279555 1.254149 1.247823 1.428254 1.560257 1.538031 1.178494 1.227466 1.792641 1.698072 1.726656 1.451898 1.679166 1.495781 1.455897 2.333930 1.282437 2.365686 1.166636 1.563138 1.546838 1.969709 2.019981 1.362455 1.421000 1.885832 1.848739 2.069143 2.300779 1.292977 1.357065 1.190243 1.408372 1.615185 1.469879 1.226257 1.190855 1.313897 1.439278 1.320243 1.270097 1.206265 1.336576 1.492326 1.293749 1.524076 1.125286 1.393118 1.689235 1.064881 1.184191 1.179895 1.490148 1.171769 1.198244 1.240545 1.439001 1.206022 1.214019 1.059582 1.058930 1.291867 1.287057 1.249020 1.643498 1.183419 1.394097 1.531990 1.350244 1.424430 1.415064 1.645230 1.448277 1.604835 1.372469 1.364323 1.483904 1.344487 1.417204 1.505956 1.556197 1.453647 1.426591 1.463099 1.611424 1.595981 1.427938 1.510594 1.328130 1.438401 1.437973 1.439757 1.409392 1.706850 1.776268 1.729694 1.609115 1.600474 2.171680 1.481365 1.739732 1.764738 2.040200 2.354159 2.042122 1.882221 2.044698 2.114465 2.038194 1.974401 1.698174 1.936883 1.946757 2.023349 2.214801 2.257997 1.951941 1.933867 1.552199 2.306891 1.951180 2.048377 2.162799 2.956581 2.409746 2.211398 2.376588 2.139397 1.850802 2.124599 2.098608 2.177482 1.997915 2.083055 2.295342 2.367886 2.945336 2.575044 2.676724 2.548069 2.255228 2.322177 2.386189 2.542409 2.560133 2.391801 2.593388 2.559343 2.285780 2.173213 2.290701 2.378510 2.423046 2.649129 2.655197 2.434606 2.799550 2.840716 2.880549 2.969457 2.908614 2.879327 2.561293 2.900968 2.892292 2.895701 2.930212 2.714361 2.983788 2.994765 2.939786 3.055346 3.033125 2.877690 2.891848 2.941141 2.508967 2.496083 2.957779 2.739256 2.650533 2.658978 2.688361 2.682430 2.722239 2.820291 2.826159 2.718968 2.695258 2.809178 2.667784 2.691336 2.782668 2.833755 2.952892 2.764123 2.897702 2.641886 2.764671 2.783980 2.868010 2.917161 2.875990 2.872746 2.931202 3.202874 3.165780 3.317475 4.993996 4.960019 5.354740 5.253140 57.407191 57.404756 57.405318 57.405551 57.409220 57.404865 57.405197 57.404878 57.408517 57.409870 57.406775 57.393055 57.379273 57.378234 57.393798 57.392069 57.399593 57.398674 57.400027 57.400736 57.379932 57.386037 105.850147 105.850060 105.840818 105.840737 1.147571902354D+03 PT15346.900S Mon Dec 4 23:18:22 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 1.13229 0.85934 0.94697 0.87874 1.04134 1.20477 1.21612 0.18658 0.40307 0.40692 1.13229 0.85934 0.94693 0.87918 1.05620 1.18872 1.21726 0.21185 0.39779 0.38689 1.13243 0.85923 0.97404 0.83000 1.25418 1.10581 1.06014 0.41520 0.26511 0.29802 1.13243 0.85923 0.97408 0.83012 1.23626 1.10904 1.07468 0.41311 0.31413 0.25072 1.17430 0.81373 0.72019 0.57841 0.86080 0.86975 0.87345 0.02658 0.00533 -0.02204 1.17429 0.81416 0.72324 0.64204 0.89236 0.88922 0.87950 0.09987 0.13397 0.14833 1.17437 0.81380 0.75122 0.42500 0.89099 0.87599 0.82807 -0.09452 -0.13051 0.02314 1.17436 0.81383 0.75015 0.44062 0.88247 0.84598 0.86959 -0.06206 0.00169 -0.11912 1.17421 0.81417 0.72314 0.72384 0.92995 0.91208 0.88270 0.24483 0.22507 0.17307 1.17420 0.81429 0.72227 0.70291 0.89121 0.91240 0.92389 0.16793 0.20854 0.22115 1.17433 0.81392 0.74644 0.57868 0.89987 0.90213 0.83471 0.04911 0.20516 0.21196 1.17433 0.81391 0.74692 0.58528 0.88740 0.86479 0.88377 0.06165 0.18925 0.20785 1.17434 0.81396 0.75139 0.53235 0.91742 0.88374 0.83247 0.14277 0.07649 0.22993 1.17434 0.81396 0.75131 0.52451 0.90289 0.85288 0.87848 0.14239 0.10782 0.19538 1.17430 0.81399 0.74614 0.56306 0.93658 0.87057 0.84208 0.13883 0.07107 0.20332 1.17430 0.81399 0.74626 0.56222 0.92050 0.84491 0.88404 0.14598 0.10343 0.16199 1.17432 0.81401 0.74838 0.56551 0.89664 0.90900 0.83597 0.08939 0.20759 0.20334 1.17432 0.81401 0.74810 0.57074 0.88779 0.87683 0.87744 0.10616 0.20833 0.18538 1.17440 0.81396 0.77350 0.31396 0.80061 0.86183 0.89508 -0.05752 0.00677 0.07929 1.17440 0.81396 0.77334 0.31441 0.79633 0.82973 0.93126 -0.03558 0.06397 -0.00191 1.17460 0.81392 0.81045 0.23161 0.81038 0.88005 0.77481 0.07679 0.06786 0.12304 1.17460 0.81391 0.81051 0.23173 0.80862 0.84611 0.81052 0.08008 0.08861 0.09883 1.17421 0.81423 0.72558 0.64639 0.88031 0.87936 0.93549 0.07213 0.15120 0.20934 1.17421 0.81423 0.72560 0.64645 0.87660 0.88665 0.93193 0.06895 0.15598 0.20762 1.17420 0.81441 0.72555 0.67694 0.86094 0.92793 0.93588 0.12469 0.21275 0.23280 1.17420 0.81441 0.72554 0.67698 0.85865 0.92691 0.93925 0.12102 0.21618 0.23271 0.51502 0.26613 0.51690 0.29281 0.51501 0.24776 0.51727 0.26954 0.51462 0.24412 0.51463 0.26500 0.51283 0.24489 0.51596 0.27362 0.51936 0.24252 0.51961 0.22953 0.51748 0.21739 0.51796 0.21970 0.50582 0.19511 0.50570 0.19480 0.51517 0.22481 0.51513 0.22474 0.50481 0.26058 0.50555 0.24074 0.50557 0.24072 0.50478 0.26035 0.50995 0.24762 0.51360 0.26014 0.51261 0.26256 0.50993 0.24751 0.51358 0.25998 0.51260 0.26259 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 O O O O C C 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 -0.276149 -0.276443 -0.194161 -0.193794 0.099488 -0.396981 0.442468 0.402500 -0.803076 -0.738775 -0.416306 -0.415134 -0.354868 -0.343955 -0.359940 -0.357612 -0.444156 -0.449113 0.338126 0.340090 0.236486 0.236473 -0.488243 -0.488231 -0.686101 -0.685873 0.218849 0.190288 0.237227 0.213191 0.241254 0.220368 0.242286 0.210420 0.238124 0.250851 0.265130 0.262335 0.299079 0.299500 0.260014 0.260134 0.234613 0.253706 0.253714 0.234867 0.242434 0.226253 0.224834 0.242560 0.226442 0.224807 0.00000 -10.03803 -9.97252 -9.97152 -9.92840 -9.91996 -9.91947 -9.91549 -9.91531 -9.91091 -9.90984 -9.90794 -9.90783 -9.90752 -9.90746 -9.90694 -9.90681 -9.89721 -9.89199 -9.89160 -9.88747 -9.88103 -1.01697 -1.01636 -0.94753 -0.94686 -0.79492 -0.78078 -0.74754 -0.72231 -0.71799 -0.68530 -0.68218 -0.68040 -0.67632 -0.65056 -0.61471 -0.61288 -0.58302 -0.56669 -0.56257 -0.55307 -0.54183 -0.51388 -0.50965 -0.49736 -0.45366 -0.45332 -0.45184 -0.43428 -0.43373 -0.42915 -0.42551 -0.42196 -0.40668 -0.40010 -0.39765 -0.39460 -0.38742 -0.38178 -0.38146 -0.37880 -0.37776 -0.37212 -0.35794 -0.34901 -0.34551 -0.34226 -0.33649 -0.33477 -0.33201 -0.33121 -0.32925 -0.31899 -0.31623 -0.31495 -0.30911 -0.30817 -0.30517 -0.30233 -0.29731 -0.29307 -0.28445 -0.28019 -0.27588 -0.23279 -0.23254 -0.23168 -0.22914 -0.21487 -0.20319 -0.06305 -0.06097 -0.04558 -0.03748 -0.02575 -0.02172 0.05594 0.05988 0.08089 0.08693 0.08763 0.08797 0.09264 0.09699 0.10305 0.10990 0.11656 0.11840 0.11879 0.13095 0.13306 0.13927 0.14324 0.14459 0.14985 0.15569 0.15840 0.15875 0.16116 0.16255 0.16296 0.16611 0.16769 0.17233 0.17472 0.17720 0.17928 0.18892 0.18928 0.18969 0.18981 0.19131 0.19880 0.19994 0.20241 0.20815 0.21650 0.21823 0.23537 0.23928 0.24608 0.25459 0.25593 0.25679 0.26228 0.26782 0.27034 0.27492 0.27580 0.27771 0.28127 0.28367 0.28985 0.29692 0.30413 0.31035 0.31458 0.31634 0.32452 0.32579 0.33259 0.33861 0.33994 0.35242 0.35292 0.35772 0.35848 0.36133 0.37125 0.37522 0.37745 0.38357 0.38889 0.38987 0.39245 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 1.13233 0.85934 0.94590 0.89466 1.02207 1.19686 1.22081 0.19019 0.40686 0.41711 1.13233 0.85934 0.94586 0.89498 1.03732 1.18677 1.21555 0.21128 0.40337 0.39982 1.13253 0.85915 0.97710 0.85776 1.25492 1.08979 1.03368 0.42156 0.29991 0.30154 1.13253 0.85915 0.97716 0.85775 1.23836 1.09711 1.04281 0.42018 0.34109 0.26124 1.17436 0.81376 0.71862 0.60474 0.84810 0.85877 0.86876 0.01673 0.01846 0.00504 1.17431 0.81417 0.72249 0.65130 0.88960 0.88227 0.87794 0.11145 0.12487 0.14655 1.17442 0.81384 0.75050 0.44846 0.87831 0.85685 0.83737 -0.10188 -0.07696 -0.03092 1.17441 0.81387 0.75026 0.45481 0.87466 0.83343 0.86763 -0.08079 0.01337 -0.13074 1.17425 0.81420 0.72226 0.72985 0.92613 0.90673 0.87358 0.24694 0.22090 0.17057 1.17423 0.81430 0.72091 0.71213 0.88632 0.90424 0.91822 0.17065 0.20656 0.22198 1.17436 0.81395 0.74638 0.59594 0.88767 0.87953 0.85145 0.04359 0.21065 0.21923 1.17437 0.81394 0.74684 0.59821 0.88092 0.85004 0.88739 0.05369 0.19912 0.20940 1.17437 0.81400 0.75124 0.54596 0.90917 0.86491 0.84365 0.14512 0.09632 0.21600 1.17437 0.81400 0.75091 0.54515 0.89973 0.83969 0.87870 0.14622 0.12373 0.18420 1.17434 0.81401 0.74779 0.56514 0.92798 0.84930 0.85183 0.14123 0.09467 0.18468 1.17434 0.81402 0.74796 0.56460 0.91746 0.83028 0.88129 0.14603 0.12240 0.15157 1.17435 0.81404 0.74808 0.57500 0.88949 0.89001 0.84819 0.08527 0.20550 0.19804 1.17435 0.81404 0.74802 0.57751 0.88325 0.86319 0.88103 0.09693 0.20817 0.18303 1.17446 0.81400 0.77237 0.33674 0.78665 0.83917 0.90177 -0.05725 0.03925 0.04902 1.17446 0.81400 0.77223 0.33745 0.78516 0.81531 0.92672 -0.03985 0.08004 -0.01062 1.17471 0.81396 0.80999 0.26483 0.79474 0.85086 0.76939 0.07627 0.08506 0.11277 1.17471 0.81395 0.81001 0.26516 0.79196 0.82084 0.80195 0.08343 0.10391 0.08688 1.17424 0.81421 0.72619 0.64287 0.87649 0.88677 0.92229 0.09076 0.16965 0.18126 1.17424 0.81421 0.72622 0.64282 0.88010 0.89196 0.91348 0.10102 0.17057 0.16992 1.17423 0.81442 0.72482 0.68288 0.86428 0.93119 0.91478 0.14493 0.21326 0.19260 1.17423 0.81442 0.72482 0.68293 0.87207 0.92941 0.90883 0.15533 0.21852 0.17669 0.51532 0.27151 0.51574 0.28960 0.51194 0.25599 0.51303 0.27227 0.51112 0.25277 0.51073 0.27282 0.51002 0.25129 0.51213 0.27727 0.51828 0.23459 0.51789 0.23431 0.51554 0.23117 0.51562 0.23365 0.50703 0.19402 0.50694 0.19403 0.51221 0.23360 0.51216 0.23374 0.50610 0.24765 0.50609 0.24757 0.50601 0.24762 0.50617 0.24742 0.50899 0.26136 0.51051 0.27315 0.50897 0.26110 0.50904 0.26161 0.51052 0.27302 0.50894 0.26072 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 O O O O C C 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 -0.286130 -0.286626 -0.227943 -0.227382 0.072659 -0.394946 0.450013 0.429081 -0.785408 -0.729555 -0.422757 -0.413926 -0.360749 -0.356701 -0.350964 -0.349949 -0.427948 -0.429519 0.343825 0.345092 0.247432 0.247178 -0.484734 -0.484549 -0.657385 -0.657241 0.213163 0.194661 0.232070 0.214703 0.236106 0.216459 0.238690 0.210603 0.247133 0.247804 0.253290 0.250728 0.298952 0.299037 0.254193 0.254093 0.246251 0.246344 0.246366 0.246413 0.229647 0.216345 0.229930 0.229356 0.216460 0.230337 0.00000 5.47733588e-02 5.69027758e-01 1.09494258e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1392 1.4463 0.2783 1.4794 -151.0045 -140.5480 -156.0201 -1.5750 14.8495 0.9938 -1.8136 8.6429 -6.8293 -1.5750 14.8495 0.9938 3.1312 5.2527 -2.4439 -0.6635 152.8244 7.7227 -3.1358 -7.2860 0.5303 14.9466 -17433.6018 -3333.5151 -936.7263 -177.8512 1358.5748 -32.0133 59.4265 643.6505 69.3002 -3167.7443 -3441.7031 -703.5781 82.2985 162.7114 -44.2180 0 -1153.3519716 9.225E-9 8.435E-6 -1.348375,6.4257696,-5.0773946,-1.1709819,11.0402079,0.7388589 C01 [X(C22H26O4)] 0.0547734 0.5690278 0.1094943 @ -0.000003045 -0.000014652 -0.000036484 -0.000012690 0.000016714 -0.000007136 -0.000004054 0.000013478 0.000001980 -0.000006917 -0.000009329 0.000010954 -0.000001127 0.000006740 -0.000009580 -0.000003631 -0.000002423 -0.000002383 -0.000002507 -0.000025963 0.000011917 -0.000010032 0.000014932 0.000006068 -0.000005721 0.000002101 -0.000004461 -0.000002378 -0.000002871 0.000002920 0.000013799 0.000003848 -0.000005379 0.000007431 -0.000003147 -0.000006526 -0.000002608 0.000009716 -0.000005376 -0.000005445 -0.000006106 -0.000001905 -0.000007519 -0.000008798 -0.000010075 -0.000001257 0.000008752 -0.000005736 0.000013384 0.000005539 0.000000177 0.000008226 -0.000001737 -0.000000201 0.000003842 0.000012139 0.000033956 0.000004769 -0.000012903 0.000009607 -0.000015296 0.000005102 0.000022580 0.000009819 -0.000001645 -0.000022397 0.000022448 -0.000000669 -0.000006655 0.000010917 -0.000024170 0.000003560 -0.000021883 0.000006609 0.000021948 -0.000003307 0.000006142 -0.000003217 0.000001848 -0.000000912 0.000001250 -0.000006885 0.000001797 0.000001757 -0.000001592 -0.000000500 -0.000001360 -0.000003612 0.000000751 -0.000002120 -0.000002860 -0.000000787 0.000000893 -0.000001130 -0.000000536 -0.000000874 0.000001868 -0.000000539 -0.000001720 0.000000119 -0.000001603 0.000001566 0.000000236 -0.000003600 0.000002282 -0.000002005 0.000000092 -0.000000929 0.000000145 0.000001992 -0.000001089 0.000001111 -0.000000642 0.000000895 0.000007607 0.000003628 0.000004762 0.000005242 -0.000002991 -0.000002353 0.000000324 0.000002326 0.000001853 0.000001964 -0.000001090 -0.000000042 -0.000000999 0.000003721 0.000003811 -0.000000015 0.000005145 0.000006268 0.000000836 0.000004373 -0.000004697 -0.000004612 -0.000000582 0.000000536 0.000005151 0.000001385 0.000001370 0.000004218 0.000003090 0.000004305 0.000005064 0.000002142 -0.000002480 0.000000423 -0.000002087 -0.000003299 0.000000606 -0.000005973 -0.000001315 0.000001731 -0.000005998 -0.000007426 328.2329999999998 AuxInfo=1/0/N:25,26,10,9,23,24,6,11,13,12,14,15,17,16,18,7,8,19,20,21,22,5,3,4,1,2/E:(1,2)(5,6)(8,9,10,11)(12,13,14,15)(16,17)(18,19)(20,21)(23,24)(25,26)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1/rA:52OOO1O1CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s7;s8;s7;s8;s11;s12;s13;s14;s1s15s17;s2s16s18;s1s3;s2s4;s21;s22;s23;s24;s6;s6;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000221478 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C22H26O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 328.2329999999998 0 1 AuxInfo=1/0/N:25,26,10,9,23,24,6,11,13,12,14,15,17,16,18,7,8,19,20,21,22,5,3,4,1,2/E:(1,2)(5,6)(8,9,10,11)(12,13,14,15)(16,17)(18,19)(20,21)(23,24)(25,26)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1/rA:52OOO1O1CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s7;s8;s7;s8;s11;s12;s13;s14;s1s15s17;s2s16s18;s1s3;s2s4;s21;s22;s23;s24;s6;s6;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2303.inp" -scrdir="/scratch/" chk=000221478-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 000221478 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 16 16 16 16 12 12 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 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000200 0.000048 0.101706 0.024002 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.002304e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2159.8795387096 312 728 312 95 95 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 52 52 52 1.00e+00 60 F C22H26O4 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 0 328.2329999999998 AuxInfo=1/0/N:25,26,10,9,23,24,6,11,13,12,14,15,17,16,18,7,8,19,20,21,22,5,3,4,1,2/E:(1,2)(5,6)(8,9,10,11)(12,13,14,15)(16,17)(18,19)(20,21)(23,24)(25,26)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1/rA:52OOO1O1CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s7;s8;s7;s8;s11;s12;s13;s14;s1s15s17;s2s16s18;s1s3;s2s4;s21;s22;s23;s24;s6;s6;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3560086 0.0686038 0.0609278 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= 21736 NPrTT= 110370 LenC2= 16393 LenP2D= 49811. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 4.34D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 285 285 285 286 286 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1152.75844091942 -1152.62715530487 0.131285614549 -1153.06201021662 -0.434854911753 -1153.14158035293 -0.079570136304 -1153.33646736224 -0.194887009312 -1153.35018685520 -0.013719492958 -1153.35145482065 -0.001267965453 -1153.35179236928 -0.000337548633 -1153.35182481379 -0.000032444507 -1153.35192393777 -0.000099123985 -1153.35192950485 -0.000005567077 -1153.35192450021 0.000005004645 -1153.35193309684 -0.000008596635 -1153.35193352314 -0.000000426297 -1153.35193352885 -0.000000005715 -1153.35193352906 -0.000000000205 -1153.35193352921 -0.000000000150 -1153.35193352921 0.000000000000 -1153.35193353 18 1.147572072927e+03 -7.007399328923e+03 2.546595783757e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314950 IEndB= 314950 NGot= 939524096 MDV= 939323443 LenX= 939323443 LenY= 939225658 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 939523260 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= 620000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.06D-14 1.00D-09 XBig12= 5.39D+02 1.13D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.06D-14 1.00D-09 XBig12= 1.49D+02 2.31D+00. 156 vectors produced by pass 2 Test12= 2.06D-14 1.00D-09 XBig12= 4.83D-01 4.58D-02. 156 vectors produced by pass 3 Test12= 2.06D-14 1.00D-09 XBig12= 1.46D-04 1.10D-03. 88 vectors produced by pass 4 Test12= 2.06D-14 1.00D-09 XBig12= 2.09D-08 1.26D-05. 9 vectors produced by pass 5 Test12= 2.06D-14 1.00D-09 XBig12= 3.55D-12 1.10D-07. 3 vectors produced by pass 6 Test12= 2.06D-14 1.00D-09 XBig12= 2.03D-15 2.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 724 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 264.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 369.332 -3.594 233.174 21.704 -0.960 190.676 536.838 -17.674 405.094 81.463 -3.509 391.288 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7566.800S Mon Dec 4 23:50:08 2017 -18.81871 -18.81806 -18.77007 -18.76939 -10.03867 -10.03803 -9.97251 -9.97152 -9.92839 -9.91996 -9.91947 -9.91548 -9.91532 -9.91091 -9.90984 -9.90794 -9.90783 -9.90752 -9.90745 -9.90694 -9.90681 -9.89721 -9.89199 -9.89160 -9.88746 -9.88103 -1.01697 -1.01636 -0.94753 -0.94685 -0.79492 -0.78078 -0.74753 -0.72231 -0.71799 -0.68530 -0.68218 -0.68040 -0.67631 -0.65056 -0.61471 -0.61288 -0.58302 -0.56668 -0.56257 -0.55307 -0.54183 -0.51388 -0.50965 -0.49736 -0.45366 -0.45332 -0.45183 -0.43428 -0.43373 -0.42915 -0.42551 -0.42196 -0.40669 -0.40010 -0.39765 -0.39459 -0.38742 -0.38178 -0.38146 -0.37880 -0.37776 -0.37212 -0.35794 -0.34901 -0.34550 -0.34226 -0.33649 -0.33476 -0.33201 -0.33121 -0.32925 -0.31899 -0.31623 -0.31495 -0.30911 -0.30817 -0.30517 -0.30233 -0.29731 -0.29307 -0.28445 -0.28019 -0.27588 -0.23279 -0.23254 -0.23168 -0.22914 -0.21487 -0.20319 -0.06305 -0.06097 -0.04557 -0.03748 -0.02575 -0.02172 0.05594 0.05987 0.08090 0.08693 0.08763 0.08796 0.09264 0.09699 0.10305 0.10990 0.11656 0.11840 0.11880 0.13095 0.13306 0.13927 0.14324 0.14459 0.14985 0.15569 0.15839 0.15875 0.16116 0.16255 0.16296 0.16611 0.16770 0.17231 0.17471 0.17720 0.17929 0.18892 0.18927 0.18968 0.18981 0.19131 0.19880 0.19994 0.20240 0.20816 0.21650 0.21823 0.23537 0.23929 0.24609 0.25458 0.25593 0.25678 0.26229 0.26782 0.27035 0.27492 0.27579 0.27770 0.28126 0.28367 0.28984 0.29691 0.30413 0.31035 0.31458 0.31636 0.32449 0.32577 0.33259 0.33859 0.33994 0.35241 0.35293 0.35772 0.35847 0.36132 0.37126 0.37521 0.37744 0.38355 0.38890 0.38986 0.39246 0.39513 0.40335 0.40794 0.41273 0.41615 0.43115 0.43596 0.43685 0.44101 0.44403 0.45072 0.45370 0.45731 0.46670 0.47230 0.47766 0.48635 0.50042 0.50497 0.50652 0.51397 0.52550 0.53108 0.54353 0.56418 0.57368 0.58021 0.58908 0.60044 0.60410 0.60553 0.62529 0.63034 0.63316 0.64721 0.65109 0.65584 0.69444 0.70249 0.70626 0.70908 0.71158 0.72778 0.73489 0.80005 0.80323 0.81028 0.81751 0.82142 0.82597 0.86791 0.88056 0.88148 0.88983 0.89065 0.90183 0.91071 0.92083 0.93205 0.93746 0.94177 0.95587 0.96304 0.96982 0.98276 1.01518 1.01866 1.03802 1.04469 1.06001 1.06290 1.06320 1.06385 1.07346 1.08404 1.08533 1.09191 1.09593 1.09858 1.10080 1.11326 1.11447 1.13733 1.14549 1.15596 1.19371 1.20509 1.21409 1.22226 1.23450 1.25180 1.27952 1.29333 1.30297 1.33586 1.37200 1.41135 1.41565 1.47251 1.49087 1.51096 1.52729 1.65881 1.66395 1.72946 1.74211 22.29572 22.37090 22.38392 22.38608 22.54286 22.55611 22.56859 22.57161 22.57831 22.58097 22.58877 22.61994 22.64161 22.64243 22.64952 22.65557 22.69672 22.72501 22.73473 22.76623 22.78830 22.79347 41.50657 41.50754 41.53348 41.53436 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 O O O O C C 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 -0.286125 -0.286523 -0.227956 -0.227355 0.072973 -0.394978 0.450223 0.428914 -0.785517 -0.729598 -0.422790 -0.413988 -0.360827 -0.356505 -0.350878 -0.349990 -0.428009 -0.429498 0.343666 0.345094 0.247448 0.247096 -0.484679 -0.484643 -0.657411 -0.657175 0.213179 0.194656 0.232057 0.214683 0.236070 0.216472 0.238699 0.210613 0.247137 0.247724 0.253313 0.250683 0.298963 0.299042 0.254209 0.254103 0.246240 0.246336 0.246374 0.246435 0.229652 0.216347 0.229932 0.229338 0.216457 0.230317 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 C C C C C C C C C C C C C C C C C C C C C C -0.286125 -0.286523 -0.227956 -0.227355 0.072973 0.012857 0.450223 0.428914 -0.102706 -0.063815 -0.175653 -0.166263 -0.107514 -0.105822 -0.051914 -0.050949 -0.173800 -0.175395 0.343666 0.345094 0.247448 0.247096 0.007896 0.008167 0.018520 0.018937 0.00000 5.34114197e-02 -5.62200945e-01 -1.40171488e-01 3.69331956e+02 -3.59367213e+00 2.33173506e+02 2.17039260e+01 -9.60186338e-01 1.90675796e+02 -5.4684 -0.4711 -0.0009 -0.0007 0.0010 3.6022 10.9557 17.7626 26.5466 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.8195 17.7507 26.4497 31.3776 33.4162 41.6904 44.3935 54.0842 68.3860 82.2197 88.4900 95.2304 129.0370 136.6116 173.2429 180.3737 191.0192 197.5151 204.7687 228.4523 238.8912 264.9188 272.7579 284.2261 301.7994 312.9458 336.1954 350.7015 367.6567 378.8661 384.0034 391.2817 408.8568 412.9544 459.5035 498.1743 530.0095 532.0725 547.1916 569.6218 586.1151 614.7296 620.8754 639.1319 661.6322 668.1511 733.5333 741.6344 747.2056 771.6582 787.0989 791.3943 791.4032 820.5469 840.5745 843.7766 846.3169 852.6249 854.1745 857.7828 885.4115 963.7754 968.6317 979.2321 981.7609 983.9105 1005.0863 1006.1589 1010.5225 1011.2712 1015.4115 1045.4001 1072.1724 1073.3178 1084.4580 1084.7558 1086.9352 1105.3937 1109.3988 1112.1124 1113.6255 1127.9085 1151.7962 1154.6352 1159.6066 1203.7397 1206.6977 1208.2547 1224.7545 1242.8996 1243.0463 1296.1887 1304.8210 1306.5743 1325.1359 1334.9984 1335.1196 1363.3394 1367.8304 1385.4311 1396.7221 1399.4766 1400.2983 1407.9316 1409.0900 1440.8109 1441.6176 1464.2904 1471.8715 1471.9084 1474.2823 1479.5197 1480.2047 1480.7438 1486.7194 1488.3451 1490.2012 1492.0187 1578.7403 1581.4123 1612.4316 1615.2016 1652.4413 1652.9682 2971.5238 2982.9526 2986.0745 2997.4141 2997.4571 3000.6117 3000.7212 3026.9592 3044.2937 3044.3123 3072.4306 3080.8143 3082.1765 3087.3512 3097.5458 3097.8512 3103.0470 3103.3652 3132.0261 3132.5179 3157.7628 3159.4706 3165.8775 3165.9441 3207.7808 3209.0439 3.1745 4.1418 2.9419 6.5840 2.5131 2.9685 3.7346 3.8733 3.9266 3.6886 4.2886 3.2399 2.2183 3.3644 2.9475 1.7966 1.4211 2.1428 2.6597 3.6021 1.6684 3.4406 2.1418 2.9796 2.1953 2.4230 4.3278 3.9766 3.4504 4.5056 4.0987 4.9729 2.9802 2.9994 3.5453 3.1621 2.7527 2.7642 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