Gaussian 09 GINC-KIMIK2019 CBGUSER 000297922 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 346.22839999999974 0 1 AuxInfo=1/0/N:26,27,16,24,25,22,23,17,18,19,20,13,10,11,21,12,8,7,9,14,15,6,3,4,5,1,2/E:(4,5)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.3,21.3,23.1,24.1,25.1/rA:54OOO1O1O1NCCCC3C3C3C3C3C3CC3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s7;s3s9;s10s12;s1s4s8;s2s5s9;s10;s11;s11;s17;s18;s6s19s20;s1;s2;s6;s6;s22;s23;s7;s8;s9;s13;s16;s16;s16;s17;s18;s19;s20;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16962.inp" -scrdir="/scratch/" chk=000297922.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 000297922 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 16 16 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 16 16 16 17 17 18 18 19 19 20 20 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 14 22 15 23 12 14 15 21 24 25 8 9 11 28 10 14 29 12 15 30 13 16 17 18 13 31 32 33 34 19 35 20 36 21 37 21 38 26 39 40 27 41 42 43 44 45 46 47 48 49 50 51 52 53 54 1.3721 1.4666 1.3712 1.4649 1.2093 1.2077 1.207 1.4254 1.4896 1.4894 1.552 1.5439 1.5102 1.1268 1.5154 1.5204 1.1265 1.5336 1.5146 1.1355 1.3409 1.4885 1.4029 1.4035 1.4785 1.0934 1.1015 1.1028 1.0999 1.3909 1.0955 1.3916 1.0909 1.4152 1.0878 1.4151 1.0874 1.5131 1.105 1.1044 1.5136 1.1041 1.1049 1.1023 1.1013 1.1045 1.1023 1.1044 1.1013 1.1008 1.099 1.0961 1.0949 1.1014 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 14 15 21 21 24 8 8 8 9 9 11 7 7 7 10 10 14 7 7 7 12 12 15 8 8 13 7 7 17 3 3 9 10 10 12 1 1 4 2 2 5 10 10 10 32 32 33 11 11 19 11 11 20 17 17 21 18 18 21 6 6 19 1 1 1 26 26 39 2 2 2 27 27 41 6 6 6 43 43 44 6 6 6 46 46 47 22 22 22 49 49 50 23 23 23 52 52 53 1 2 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 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 27 27 27 27 27 27 22 23 24 25 25 9 11 28 11 28 28 10 14 29 14 29 29 12 15 30 15 30 30 13 16 16 17 18 18 9 13 13 12 31 31 4 8 8 5 9 9 32 33 34 33 34 34 19 35 35 20 36 36 21 37 37 21 38 38 19 20 20 26 39 40 39 40 40 27 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 118.0894 117.9783 116.4381 116.5027 111.4218 110.2855 110.7255 106.8264 113.2177 106.9014 108.5949 111.2306 112.0396 107.475 108.367 109.6739 107.988 112.2351 109.3344 109.2246 110.8509 105.8341 109.268 121.1825 115.4867 123.3306 122.2623 119.1555 118.5818 121.3839 122.0832 116.5008 124.1443 122.1492 113.7056 122.6443 107.8733 129.4691 123.1506 108.1829 128.6375 111.0922 112.0283 112.7226 106.8948 106.7397 107.0142 121.0589 119.7594 119.1816 121.1024 119.9098 118.986 120.4777 119.0338 120.4871 120.3908 119.0756 120.5327 120.5672 120.7445 118.3849 109.3999 100.7782 108.5097 113.4211 112.875 111.0724 109.614 108.4424 100.6978 112.8515 113.3868 111.0637 109.4245 113.7367 109.5972 108.5333 106.8342 108.4798 109.4733 109.5146 113.7714 106.7982 108.5027 108.5416 111.3704 111.6284 111.6058 106.6679 107.5437 107.7775 111.7975 111.1839 111.3941 107.73 108.0234 106.4729 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 14 14 14 23 23 15 15 15 24 24 25 25 21 21 21 25 25 25 21 21 21 24 24 24 9 9 9 11 11 11 28 28 28 8 8 8 11 11 11 28 28 28 8 8 9 9 28 28 7 7 14 14 29 29 7 7 10 10 29 29 7 7 15 15 30 30 7 7 12 12 30 30 8 8 16 16 8 8 8 13 13 13 7 7 18 18 7 7 17 17 3 3 9 9 11 11 35 35 11 11 36 36 17 17 37 37 18 18 38 38 1 1 1 39 39 39 40 40 40 2 2 2 41 41 41 42 42 42 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 14 14 22 22 22 15 15 23 23 23 21 21 21 21 24 24 24 24 24 24 25 25 25 25 25 25 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 14 14 14 14 14 14 12 12 12 12 12 12 15 15 15 15 15 15 13 13 13 13 16 16 16 16 16 16 17 17 17 17 18 18 18 18 13 13 13 13 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 4 8 26 39 40 5 9 27 41 42 19 20 19 20 43 44 45 43 44 45 46 47 48 46 47 48 10 14 29 10 14 29 10 14 29 12 15 30 12 15 30 12 15 30 17 18 17 18 17 18 13 16 13 16 13 16 1 4 1 4 1 4 3 13 3 13 3 13 2 5 2 5 2 5 12 31 12 31 32 33 34 32 33 34 19 35 19 35 20 36 20 36 10 31 10 31 21 37 21 37 21 38 21 38 6 20 6 20 6 19 6 19 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 52 53 54 -5.3731 175.8371 -77.4438 162.8193 46.0948 5.3949 -176.4139 75.8186 -47.7836 -164.4351 -26.7135 159.7146 -161.4403 24.9878 173.3776 -65.0717 56.5367 -49.7003 71.8504 -166.5412 -174.3321 -57.5541 64.0971 48.7759 165.5539 -72.7949 52.8245 -68.6399 172.888 178.9269 57.4626 -61.0096 -62.9987 175.5369 57.0648 -53.0877 -176.52 63.9605 -177.7748 58.7928 -60.7266 62.6885 -60.7439 179.7367 -83.2116 96.567 41.2368 -138.9847 159.7975 -20.424 -26.824 153.2995 96.7603 -83.1162 -145.5764 34.5471 -139.7306 41.5894 97.1728 -81.5071 -21.5628 159.7572 -155.314 26.7059 -32.7357 149.2842 85.6278 -92.3524 -126.1396 51.9216 109.613 -72.3258 -6.6469 171.4143 -0.7006 179.6732 179.166 -0.4602 -81.2628 38.2141 158.9877 98.8637 -141.6594 -20.8858 179.4938 -0.5999 -0.2859 179.6203 -179.3937 1.0883 0.393 -179.125 -177.0233 2.6311 0.9416 -179.404 -0.2264 -179.793 179.8668 0.3002 0.0127 179.6617 179.5351 -0.8159 -173.0961 0.6249 6.4641 -179.8149 173.1905 -0.5189 -6.4534 179.8372 68.4922 -50.6172 -171.301 -179.8778 61.0127 -59.671 -52.4303 -171.5397 67.7765 169.9511 -69.602 48.9824 -69.0769 51.3701 169.9544 58.3086 178.7555 -62.6601 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 293 324 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 54 54 54 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= 118989 LenC2= 20041 LenP2D= 60853. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 5.01D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 293 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00147 0.00496 0.00518 0.00537 0.00585 0.00589 0.00623 0.00638 0.00669 0.00804 0.00827 0.00844 0.01265 0.01303 0.01453 0.01484 0.01863 0.01922 0.02021 0.02031 0.02055 0.02071 0.02094 0.02113 0.02122 0.02140 0.02180 0.03125 0.03883 0.04161 0.04194 0.04535 0.04722 0.04945 0.05169 0.05249 0.05392 0.05557 0.05611 0.05642 0.05715 0.05719 0.05827 0.05845 0.05966 0.06720 0.06861 0.06924 0.06935 0.07082 0.07099 0.07261 0.07438 0.11553 0.11665 0.11944 0.13705 0.13745 0.15039 0.15349 0.15713 0.15943 0.15966 0.15992 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16013 0.16016 0.16026 0.16039 0.16043 0.16054 0.16087 0.16178 0.18134 0.18941 0.19982 0.21977 0.22041 0.22077 0.23017 0.23147 0.23947 0.24449 0.24776 0.24897 0.24991 0.24997 0.25000 0.25147 0.25378 0.25411 0.25760 0.27017 0.27669 0.28586 0.28620 0.29656 0.30105 0.30491 0.30779 0.30887 0.30937 0.31035 0.31184 0.31516 0.32052 0.32741 0.33116 0.33145 0.33165 0.33208 0.33228 0.33253 0.33353 0.33429 0.33464 0.33491 0.33512 0.33532 0.33537 0.33578 0.33616 0.33685 0.33765 0.33777 0.33829 0.34090 0.34200 0.34320 0.34424 0.34653 0.34741 0.35141 0.35244 0.36315 0.38473 0.40540 0.41264 0.44172 0.44453 0.45882 0.46303 0.47899 0.50630 0.51779 0.54680 0.85815 1.00682 1.01325 RFO step: Lambda=-3.27898901D-08. 1 2 3 0.00112573 0.00000109 0.00000000 0.00000121 0.00000070 0.00000070 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 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 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2.09672 2.09735 2.08403 2.08505 2.08997 2.09041 2.08302 2.08461 2.03467 2.02892 2.09462 2.09447 2.09324 1.93915 1.95049 1.83941 1.99363 1.85333 1.87721 1.96194 1.95846 1.89176 1.90226 1.89734 1.84768 1.95234 1.92929 1.93066 1.89733 1.85042 1.90147 2.10393 2.03770 2.14156 2.15308 2.08471 2.04503 2.11627 2.11391 2.05288 2.16521 2.10918 2.00877 2.15547 1.92334 2.20424 2.16591 1.93388 2.18335 1.92852 1.93590 1.95407 1.85231 1.89008 1.89952 2.12352 2.09530 2.06436 2.13185 2.08050 2.07067 2.11352 2.06990 2.09967 2.10618 2.07516 2.10176 2.11944 2.11748 2.04624 1.92085 1.80892 1.89286 1.95982 1.94835 1.92707 1.92458 1.89290 1.80767 1.94666 1.96043 1.92575 1.91034 1.95589 1.95021 1.88292 1.88114 1.88060 1.91004 1.95200 1.95438 1.88116 1.88238 1.88114 1.93414 1.93590 1.91391 1.89381 1.89254 1.89248 1.91498 1.93179 1.93431 1.89402 1.89509 1.89274 -0.06033 3.09783 -1.53774 2.64629 0.59822 0.09577 -3.03523 1.45414 -0.68209 -2.72804 -0.01113 3.12238 -3.10831 0.02520 3.12397 -1.07106 1.04164 -0.06200 2.02615 -2.14433 3.13328 -1.06662 1.04698 0.03606 2.11935 -2.05024 0.87857 -1.27295 2.97614 3.12784 0.97633 -1.05778 -1.12148 3.01019 0.97608 -0.89837 -3.01532 1.16023 -3.12438 1.04185 -1.06578 1.09298 -1.02397 -3.13161 -1.60161 1.51035 0.61858 -2.55265 2.67077 -0.50046 -0.43832 2.70484 1.74433 -1.39570 -2.53266 0.61050 -2.31437 0.84437 1.78414 -1.34031 -0.25395 2.90479 -2.67236 0.48623 -0.53704 2.62155 1.50489 -1.61971 -2.35228 0.80004 1.78169 -1.34918 -0.22734 2.92497 0.00509 3.13807 -3.13816 -0.00518 -1.13389 0.91535 3.04095 2.00931 -2.22464 -0.09904 3.10773 -0.03886 -0.00486 3.13174 -3.10538 0.05551 0.00839 -3.11390 3.12960 -0.00382 -0.02896 3.12080 -0.00232 3.12501 -3.13900 -0.01167 -0.00474 -3.13126 3.11766 -0.00885 3.13986 0.00603 0.01277 -3.12105 -3.13642 -0.00259 -0.01013 3.12370 1.10837 -0.99633 -3.08609 3.11377 1.00907 -1.08069 -0.99446 -3.09916 1.09427 3.06987 -1.12355 0.97718 -1.10904 0.98073 3.08146 1.06333 -3.13008 -1.02935 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000007 0.006769 0.001126 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.091786e-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 4 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 16 16 16 17 17 18 18 19 19 20 20 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 14 22 15 23 12 14 15 21 24 25 8 9 11 28 10 14 29 12 15 30 13 16 17 18 13 31 32 33 34 19 35 20 36 21 37 21 38 26 39 40 27 41 42 43 44 45 46 47 48 49 50 51 52 53 54 1.3946 1.5006 1.3901 1.4974 1.267 1.2521 1.2521 1.4005 1.4669 1.467 1.5659 1.5533 1.5287 1.1092 1.5292 1.538 1.1056 1.5488 1.5256 1.1045 1.3685 1.5098 1.418 1.4175 1.4752 1.0969 1.1082 1.1069 1.1023 1.4076 1.0954 1.4064 1.0982 1.4312 1.0937 1.4317 1.0936 1.5306 1.1017 1.1041 1.5313 1.1044 1.1018 1.1016 1.1101 1.1094 1.1016 1.1095 1.1099 1.1028 1.1034 1.106 1.1062 1.1023 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 14 15 21 21 24 8 8 8 9 9 11 7 7 7 10 10 14 7 7 7 12 12 15 8 8 13 7 7 17 3 3 9 10 10 12 1 1 4 2 2 5 10 10 10 32 32 33 11 11 19 11 11 20 17 17 21 18 18 21 6 6 19 1 1 1 26 26 39 2 2 2 27 27 41 6 6 6 43 43 44 6 6 6 46 46 47 22 22 22 49 49 50 23 23 23 52 52 53 1 2 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 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 27 27 27 27 27 27 22 23 24 25 25 9 11 28 11 28 28 10 14 29 14 29 29 12 15 30 15 30 30 13 16 16 17 18 18 9 13 13 12 31 31 4 8 8 5 9 9 32 33 34 33 34 34 19 35 35 20 36 36 21 37 37 21 38 38 19 20 20 26 39 40 39 40 40 27 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 116.5845 116.249 120.0212 120.0069 119.9249 111.0984 111.7572 105.394 114.2244 106.1908 107.557 112.4122 112.2067 108.3864 108.9977 108.7062 105.868 111.8539 110.5476 110.612 108.7113 106.0231 108.9484 120.5486 116.7546 122.6968 123.3595 119.4507 117.1695 121.2543 121.1193 117.6189 124.0555 120.8456 115.0973 123.4999 110.202 126.2908 124.0967 110.7978 125.1024 110.5045 110.9172 111.9564 106.128 108.3005 108.8256 121.6694 120.0517 118.2783 122.1475 119.2049 118.6387 121.0976 118.5939 120.3034 120.6769 118.8952 120.4221 121.4396 121.3218 117.2371 110.054 103.645 108.4535 112.2891 111.6312 110.4157 110.2701 108.4558 103.57 111.5359 112.3231 110.3394 109.4547 112.0644 111.7413 107.8832 107.7783 107.7505 109.4386 111.8399 111.9793 107.7826 107.8507 107.7807 110.8194 110.9177 109.6609 108.5058 108.4355 108.4298 109.7212 110.6843 110.8263 108.5199 108.5811 108.4446 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 14 14 14 23 23 15 15 15 24 24 25 25 21 21 21 25 25 25 21 21 21 24 24 24 9 9 9 11 11 11 28 28 28 8 8 8 11 11 11 28 28 28 8 8 9 9 28 28 7 7 14 14 29 29 7 7 10 10 29 29 7 7 15 15 30 30 7 7 12 12 30 30 8 8 16 16 8 8 8 13 13 13 7 7 18 18 7 7 17 17 3 3 9 9 11 11 35 35 11 11 36 36 17 17 37 37 18 18 38 38 1 1 1 39 39 39 40 40 40 2 2 2 41 41 41 42 42 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 14 14 22 22 22 15 15 23 23 23 21 21 21 21 24 24 24 24 24 24 25 25 25 25 25 25 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 14 14 14 14 14 14 12 12 12 12 12 12 15 15 15 15 15 15 13 13 13 13 16 16 16 16 16 16 17 17 17 17 18 18 18 18 13 13 13 13 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 4 8 26 39 40 5 9 27 41 42 19 20 19 20 43 44 45 43 44 45 46 47 48 46 47 48 10 14 29 10 14 29 10 14 29 12 15 30 12 15 30 12 15 30 17 18 17 18 17 18 13 16 13 16 13 16 1 4 1 4 1 4 3 13 3 13 3 13 2 5 2 5 2 5 12 31 12 31 32 33 34 32 33 34 19 35 19 35 20 36 20 36 10 31 10 31 21 37 21 37 21 38 21 38 6 20 6 20 6 19 6 19 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 52 53 -3.441 177.4868 -88.1618 151.5664 34.2164 5.498 -173.8909 83.3257 -39.0719 -156.2981 -0.6211 178.9196 -178.1254 1.4153 178.9816 -61.3761 59.6748 -3.5121 116.1303 -122.8188 179.5754 -61.0611 60.0386 2.0686 121.4322 -117.4682 50.3357 -72.9421 170.5124 179.2028 55.9249 -60.6205 -64.2609 172.4612 55.9158 -51.501 -172.7965 66.4414 -179.0377 59.6667 -61.0954 62.5977 -58.6979 -179.46 -91.7674 86.5447 35.4307 -146.2571 153.0152 -28.6727 -25.0872 155.0114 99.9683 -79.9332 -145.0787 35.0198 -132.5357 48.4241 102.2889 -76.7512 -14.4864 166.4735 -153.0903 27.8963 -30.7393 150.2473 86.2589 -92.7545 -134.789 45.8295 102.0721 -77.3094 -13.041 167.5775 0.2706 179.7837 -179.834 -0.3208 -64.809 52.6061 174.3791 115.2918 -127.2931 -5.5201 178.0701 -2.2151 -0.2779 179.4369 -177.9335 3.1715 0.4819 -178.4131 179.3128 -0.2256 -1.6724 178.7892 -0.1335 179.046 -179.8532 -0.6737 -0.2741 -179.4048 178.6269 -0.5038 179.9036 0.3449 0.738 -178.8207 -179.7052 -0.1459 -0.5878 178.9715 63.5251 -57.0636 -176.7966 178.4255 57.8369 -61.8961 -56.9559 -177.5445 62.7224 175.8835 -64.3797 55.9811 -63.5495 56.1874 176.5482 60.9207 -179.3425 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 346.22839999999974 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-0.39050 -0.18054 -0.56100 1.08670 0.33826 -0.49739 0.02020 0.45468 0.80651 -0.00313 -0.23034 0.47099 0.00023 -1.04896 0.36650 0.08556 0.13606 0.54942 -0.28706 0.18921 -0.52127 -0.45951 -0.09628 -0.12313 0.32423 0.39542 0.03597 0.11704 0.16213 0.01816 0.00477 -0.04513 0.02565 0.02287 -0.02024 -0.05260 0.08678 -0.04763 -0.08969 0.06842 0.19407 0.13186 0.00956 -0.00519 -0.00591 -0.11325 -0.05577 0.01026 0.00291 0.01407 -0.00361 -0.01661 -0.00434 -0.00240 -0.07201 -0.11653 0.01330 -0.00376 0.00117 -0.01243 -0.00414 -0.00151 -0.00201 -0.00150 -0.00274 -0.00862 -0.00631 -0.01360 0.00990 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 -4.8860 -3.9860 0.2864 6.3121 -145.6936 -147.9208 -156.4718 -18.3147 4.0753 -2.6132 4.3352 2.1079 -6.4431 -18.3147 4.0753 -2.6132 -61.6751 1.2592 58.6428 24.6343 -25.6956 44.1026 0.9602 -13.9208 -40.3281 -10.2862 -6566.9902 -4819.8657 -1436.9106 -393.5130 266.4430 -83.9745 -67.7064 269.9535 -89.0010 -2176.4671 -1386.8257 -1094.5382 -9.0217 123.5693 -18.9821 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.22839999999974 AuxInfo=1/0/N:26,27,16,24,25,22,23,17,18,19,20,13,10,11,21,12,8,7,9,14,15,6,3,4,5,1,2/E:(4,5)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.3,21.3,23.1,24.1,25.1/rA:54OOO1O1O1NCCCC3C3C3C3C3C3CC3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s7;s3s9;s10s12;s1s4s8;s2s5s9;s10;s11;s11;s17;s18;s6s19s20;s1;s2;s6;s6;s22;s23;s7;s8;s9;s13;s16;s16;s16;s17;s18;s19;s20;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2028058 0.1499474 0.1016785 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= 311 312 313 313 313 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 118989 LenC2= 19835 LenP2D= 60019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 4.99D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 311 312 312 313 313 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1245.11451485491 -1245.29935053201 -0.184835677093 -1245.42886717166 -0.129516639659 -1244.56970605934 0.859161112323 -1245.60572362055 -1.036017561207 -1245.67680959754 -0.071085976991 -1245.68081193077 -0.004002333227 -1245.68103031302 -0.000218382254 -1245.68107745107 -0.000047138044 -1245.68108573927 -0.000008288206 -1245.68115658521 -0.000070845937 -1245.68116360284 -0.000007017632 -1245.68116000478 0.000003598064 -1245.68116408927 -0.000004084498 -1245.68116422682 -0.000000137551 -1245.68116422780 -0.000000000975 -1245.68116422806 -0.000000000264 -1245.68116422808 -0.000000000015 -1245.68116422819 -0.000000000114 -1245.68116423 19 1.240947137473e+03 -8.152430067944e+03 3.043583393074e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337474 IEndB= 337474 NGot= 939524096 MDV= 939308563 LenX= 939308563 LenY= 939203146 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. -1.92229591e+00 -1.56819848e+00 1.12690846e-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 53 54 8 8 8 8 8 7 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 1 0.001400372 -0.010038710 0.016781909 -0.001084625 -0.007656466 -0.017762788 0.049947749 0.063412214 -0.022634128 -0.000213219 0.033211548 -0.059205651 0.004923294 0.027089857 0.062920197 -0.008325762 0.021009962 0.001569344 0.006163873 0.001121231 0.007281507 -0.002977679 0.006015323 0.016456540 -0.006930106 -0.008765752 -0.011260213 -0.010668059 -0.017052644 0.005786202 0.008532589 0.003306707 0.005405126 -0.043264798 -0.056604871 0.020961345 0.014372947 0.020602776 -0.006388174 0.003113597 -0.027251911 0.051033106 -0.001546300 -0.029571419 -0.050594689 0.009638317 -0.012635264 -0.000340639 0.004999594 0.001729679 -0.009636466 0.002543218 -0.000640957 0.003320592 -0.004484984 0.000978836 -0.003637655 -0.005548848 0.000489100 0.005021461 -0.015380932 -0.010241724 -0.001044996 0.004896725 -0.010140275 -0.001413113 -0.008983290 0.000626012 -0.005360421 0.001123436 -0.014881873 -0.001028313 0.001311881 -0.014803315 -0.001250619 -0.009945332 0.005167807 -0.002647645 0.010299172 0.005142446 0.003409274 -0.002989701 -0.003655049 -0.009371265 0.005421864 0.004347039 -0.012016879 0.005321770 0.007016340 0.016817393 0.002709035 -0.002454020 -0.000039718 -0.001904851 -0.000563102 0.004616231 -0.002860404 -0.000165787 0.000246836 0.003252068 0.001832764 -0.000353384 -0.002152225 0.001633046 0.000886719 0.002867682 0.000464012 0.003186128 -0.000258635 0.000670432 -0.002792265 -0.000815093 0.000325084 0.003061750 -0.002969358 -0.000762475 -0.006794717 -0.001692450 -0.001757149 -0.001864412 -0.000697549 0.003045825 -0.000178692 -0.000946439 0.006814173 0.002921447 -0.000494606 -0.000406632 0.001567830 0.002079607 0.006692973 0.000580072 -0.002543733 0.001160683 0.000679547 -0.000396672 -0.000169134 -0.001781927 -0.002218673 0.001174326 -0.000282781 0.002182297 0.006622848 0.000507885 0.001433788 0.001176883 -0.001323968 0.000029271 -0.002493769 0.003690959 -0.001255410 -0.004571304 -0.004264433 -0.003504772 0.006204476 -0.001115340 -0.001106357 -0.000296638 0.001921901 -0.000403284 -0.001504158 -0.004246008 0.063412214 0.014649485 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1245.70885078367 -1245.70886230094 -0.000011517277 -1245.70886194668 0.000000354259 -1245.70886236892 -0.000000422233 -1245.70886238915 -0.000000020237 -1245.70886239371 -0.000000004552 -1245.70886239401 -0.000000000300 -1245.70886239404 -0.000000000033 -1245.70886239410 -0.000000000058 -1245.70886239 9 1.239647634440e+03 -8.064436927783e+03 3.000537601398e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337474 IEndB= 337474 NGot= 939524096 MDV= 939308563 LenX= 939308563 LenY= 939203146 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V -18.812293 -18.790902 -18.767722 -18.745282 -18.745199 -14.020865 -10.036463 -10.014995 -9.983491 -9.960532 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29.116741 22.047446 15.956080 15.956117 15.955664 15.959488 15.955719 15.959568 15.957112 15.954683 15.957650 15.958247 15.957016 15.953456 15.952835 15.955265 15.954038 15.954317 15.956713 15.953790 15.954460 15.954129 15.956810 2.486485 2.481535 2.626494 2.812196 2.815052 1.825227 1.455178 1.512638 1.516537 1.564370 1.571531 1.551318 1.493837 1.610431 1.552984 1.494558 1.569388 1.598658 1.618939 1.544957 1.451735 1.630705 1.532497 1.497833 1.631193 1.356033 1.236167 1.380062 1.221074 1.338191 1.549473 1.402778 1.526883 1.000850 1.350024 1.410112 1.796004 1.238774 1.410393 1.444566 1.485593 1.759088 1.354397 1.191905 0.994682 1.318065 1.474036 1.272309 1.564585 1.466746 1.446179 1.193162 1.489760 1.430628 1.382641 1.391918 1.326704 1.527161 1.396794 1.402106 1.705137 1.762173 1.468048 1.923807 2.305828 1.457489 1.835804 2.263150 1.987597 1.313104 2.236256 2.343285 1.544449 1.862360 2.291250 2.008615 1.706298 1.610753 1.777325 2.093940 1.898396 1.639696 1.240459 1.249095 1.149924 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13235 0.85928 0.94874 0.89006 1.20746 1.05164 1.18112 0.42432 0.19902 0.36010 1.13236 0.85928 0.95074 0.88610 1.20772 1.06465 1.16626 0.41257 0.24401 0.32465 1.13244 0.85920 0.97454 0.84007 1.26510 1.16313 0.97776 0.33706 0.28720 0.32773 1.13242 0.85920 0.96957 0.84564 1.06832 1.24070 1.11133 0.37582 0.38589 0.22235 1.13244 0.85921 0.97335 0.82858 1.07201 1.22093 1.12327 0.37933 0.35510 0.25670 1.15931 0.83094 0.82372 0.76839 0.92671 1.19076 0.91285 0.08580 0.41515 0.05953 1.17428 0.81393 0.71245 0.69168 0.88632 0.83883 0.90870 0.09986 0.05648 0.21310 1.17425 0.81382 0.71849 0.70814 0.87952 0.90464 0.87270 0.05963 0.08861 0.15178 1.17421 0.81384 0.71556 0.68666 0.88338 0.86219 0.92771 0.07495 0.07593 0.15414 1.17446 0.81380 0.76288 0.36696 0.89737 0.92486 0.73645 -0.25917 -0.10629 0.16091 1.17428 0.81386 0.74662 0.39921 0.89628 0.80720 0.92386 -0.14234 0.21754 -0.39135 1.17454 0.81371 0.79283 0.33465 0.90935 0.88323 0.70900 0.05757 0.05532 0.14809 1.17434 0.81391 0.74773 0.58862 0.94339 0.90033 0.79859 0.18373 0.15123 0.22856 1.17455 0.81372 0.80309 0.25065 0.74877 0.80981 0.91485 0.13421 0.04936 0.06021 1.17454 0.81376 0.80257 0.24241 0.75405 0.90117 0.82125 0.14383 0.05358 0.05844 1.17415 0.81426 0.72275 0.74158 0.93375 0.89680 0.92508 0.23284 0.17781 0.22990 1.17433 0.81386 0.74997 0.56703 0.93751 0.75641 0.94455 0.03185 0.22724 0.16651 1.17436 0.81392 0.75010 0.56735 0.93338 0.76056 0.93519 0.14857 0.24787 0.17082 1.17427 0.81399 0.74255 0.55697 0.93341 0.80168 0.91864 0.11872 0.27536 0.10730 1.17428 0.81403 0.74516 0.53246 0.92949 0.80145 0.92046 0.08508 0.26891 0.10303 1.17441 0.81401 0.76668 0.33546 0.83089 0.79056 0.95030 -0.11440 0.19830 -0.21187 1.17441 0.81417 0.75247 0.59437 0.89220 0.87697 0.82072 0.07770 0.14912 0.11856 1.17441 0.81419 0.75276 0.58738 0.91378 0.69374 0.98276 0.11749 0.03876 0.18250 1.17427 0.81433 0.73405 0.70263 0.91136 0.92732 0.84434 0.19714 0.20884 0.13001 1.17427 0.81434 0.73397 0.70292 0.91001 0.93971 0.83363 0.19815 0.21660 0.12301 1.17419 0.81438 0.72737 0.67539 0.86216 0.93761 0.93749 0.10585 0.21888 0.22471 1.17419 0.81438 0.72783 0.67152 0.88648 0.90461 0.94537 0.14245 0.17679 0.24271 0.50627 0.22169 0.50128 0.21941 0.49001 0.18072 0.51205 0.22888 0.50663 0.24807 0.50726 0.23509 0.51080 0.25160 0.51454 0.22703 0.51982 0.24579 0.52048 0.25648 0.52052 0.25681 0.51531 0.26577 0.51147 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0.50695 0.28011 0.50759 0.28664 0.50770 0.23332 0.50817 0.25928 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 O O O O O N 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 H -0.263864 -0.257005 -0.207839 -0.237851 -0.235270 -0.154717 -0.362822 -0.343488 -0.370335 0.498581 0.544454 0.148955 -0.509767 0.236852 0.254302 -0.828345 -0.384979 -0.471367 -0.410251 -0.367816 0.401546 -0.269512 -0.262626 -0.646204 -0.646584 -0.658985 -0.661022 0.272393 0.271826 0.329049 0.257158 0.239218 0.250060 0.238337 0.244775 0.225306 0.236508 0.233805 0.222375 0.236867 0.232281 0.217267 0.215708 0.233550 0.231329 0.215453 0.230966 0.234044 0.256922 0.230514 0.212937 0.205771 0.258983 0.232556 0.00000 -2.28780000e+00 -1.87700634e+00 1.84967998e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.8150 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-0.000005689 0.000004531 -0.000005389 -0.000004082 -0.000000921 -0.000003329 0.000001907 0.000001414 0.000003006 0.000003533 -0.000001170 0.000000699 0.000002935 -0.000004914 0.000000418 0.000002320 0.000000783 -0.000002437 -0.000002083 -0.000005580 0.000001408 0.000004617 -0.000001257 -0.000001503 0.000001085 0.000000300 0.000005518 0.000000770 -0.000002438 0.000000017 0.000008068 0.000001430 -0.000003744 -0.000004917 0.000000423 0.000000816 -0.000003503 -0.000001611 -0.000002234 -0.000002829 0.000005988 -0.000005165 346.22839999999974 AuxInfo=1/0/N:26,27,16,24,25,22,23,17,18,19,20,13,10,11,21,12,8,7,9,14,15,6,3,4,5,1,2/E:(4,5)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.3,21.3,23.1,24.1,25.1/rA:54OOO1O1O1NCCCC3C3C3C3C3C3CC3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s7;s3s9;s10s12;s1s4s8;s2s5s9;s10;s11;s11;s17;s18;s6s19s20;s1;s2;s6;s6;s22;s23;s7;s8;s9;s13;s16;s16;s16;s17;s18;s19;s20;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000297922 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C21H27NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 346.22839999999974 0 1 AuxInfo=1/0/N:26,27,16,24,25,22,23,17,18,19,20,13,10,11,21,12,8,7,9,14,15,6,3,4,5,1,2/E:(4,5)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.3,21.3,23.1,24.1,25.1/rA:54OOO1O1O1NCCCC3C3C3C3C3C3CC3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s7;s3s9;s10s12;s1s4s8;s2s5s9;s10;s11;s11;s17;s18;s6s19s20;s1;s2;s6;s6;s22;s23;s7;s8;s9;s13;s16;s16;s16;s17;s18;s19;s20;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18031.inp" -scrdir="/scratch/" chk=000297922-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 000297922 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 16 16 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000226 0.000050 0.099315 0.023512 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.035777e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2578.5428324991 324 756 324 100 100 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 54 54 54 1.00e+00 60 F C21H27NO5 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 0 346.22839999999974 AuxInfo=1/0/N:26,27,16,24,25,22,23,17,18,19,20,13,10,11,21,12,8,7,9,14,15,6,3,4,5,1,2/E:(4,5)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.3,21.3,23.1,24.1,25.1/rA:54OOO1O1O1NCCCC3C3C3C3C3C3CC3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s7;s3s9;s10s12;s1s4s8;s2s5s9;s10;s11;s11;s17;s18;s6s19s20;s1;s2;s6;s6;s22;s23;s7;s8;s9;s13;s16;s16;s16;s17;s18;s19;s20;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2028058 0.1499474 0.1016785 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= 118989 LenC2= 19835 LenP2D= 60019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 4.99D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 311 312 312 312 313 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1245.13652044338 -1245.30450422241 -0.167983779030 -1245.38698184294 -0.082477620527 -1244.71474175327 0.672240089666 -1245.66477057656 -0.950028823288 -1245.69787053156 -0.033099954998 -1245.70756551335 -0.009694981788 -1245.70856684213 -0.001001328785 -1245.70864162375 -0.000074781619 -1245.70865456526 -0.000012941512 -1245.70880281093 -0.000148245670 -1245.70880863483 -0.000005823898 -1245.70880328208 0.000005352754 -1245.70880971358 -0.000006431502 -1245.70880996644 -0.000000252857 -1245.70880996760 -0.000000001162 -1245.70880996792 -0.000000000317 -1245.70880996799 -0.000000000072 -1245.70880996800 -0.000000000015 -1245.70880997 19 1.239647867703e+03 -8.064437799444e+03 3.000538289274e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 338014 IEndB= 338014 NGot= 939524096 MDV= 939308023 LenX= 939308023 LenY= 939202606 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523228 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= 720000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.24D-14 1.00D-09 XBig12= 6.15D+02 1.29D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.24D-14 1.00D-09 XBig12= 2.18D+02 3.09D+00. 162 vectors produced by pass 2 Test12= 2.24D-14 1.00D-09 XBig12= 7.66D-01 9.19D-02. 162 vectors produced by pass 3 Test12= 2.24D-14 1.00D-09 XBig12= 2.41D-04 2.24D-03. 104 vectors produced by pass 4 Test12= 2.24D-14 1.00D-09 XBig12= 2.05D-08 9.34D-06. 10 vectors produced by pass 5 Test12= 2.24D-14 1.00D-09 XBig12= 1.87D-12 1.61D-07. 3 vectors produced by pass 6 Test12= 2.24D-14 1.00D-09 XBig12= 1.69D-15 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 765 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 258.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 319.555 -6.135 250.543 -2.490 17.892 204.878 541.613 19.622 400.237 17.956 55.220 438.178 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11491.500S 2018-04-21T06:34:01.000+02:00 -18.81228 -18.79090 -18.76770 -18.74529 -18.74519 -14.02086 -10.03644 -10.01499 -9.98350 -9.96052 -9.94476 -9.94189 -9.94103 -9.93443 -9.93118 -9.93115 -9.92260 -9.91415 -9.90947 -9.90600 -9.89750 -9.89659 -9.89569 -9.89393 -9.89349 -9.89248 -9.87673 -1.01313 -0.99236 -0.93938 -0.93663 -0.91528 -0.86572 -0.79044 -0.76169 -0.72555 -0.71148 -0.69242 -0.67707 -0.67573 -0.66729 -0.65483 -0.64646 -0.61428 -0.59219 -0.57882 -0.55619 -0.54110 -0.53292 -0.51408 -0.50227 -0.48734 -0.47686 -0.47212 -0.45578 -0.44366 -0.43985 -0.43054 -0.42644 -0.41590 -0.41451 -0.40830 -0.40376 -0.39820 -0.39532 -0.38889 -0.38182 -0.37869 -0.37523 -0.37227 -0.36903 -0.36562 -0.36102 -0.35850 -0.35435 -0.35084 -0.34895 -0.34289 -0.34053 -0.33656 -0.33006 -0.32842 -0.32711 -0.31709 -0.31105 -0.30846 -0.30272 -0.29960 -0.29156 -0.28271 -0.27726 -0.26333 -0.24429 -0.24194 -0.24028 -0.22924 -0.21734 -0.21340 -0.19415 -0.15992 -0.09387 -0.05113 -0.03650 -0.02406 -0.01394 0.01791 0.04818 0.06748 0.06970 0.07636 0.08207 0.08797 0.09043 0.09485 0.09805 0.10054 0.10733 0.10957 0.11817 0.12280 0.12573 0.13082 0.13415 0.13894 0.13905 0.14295 0.14906 0.15088 0.15321 0.15400 0.15917 0.16193 0.16341 0.16909 0.17095 0.17903 0.18088 0.18272 0.18396 0.18921 0.19044 0.19389 0.19917 0.20481 0.20638 0.21058 0.21293 0.21375 0.22009 0.22708 0.22852 0.23445 0.23853 0.24108 0.25213 0.25324 0.26254 0.26862 0.27071 0.27747 0.27906 0.28479 0.29043 0.29965 0.30242 0.30637 0.31103 0.31504 0.31757 0.32250 0.32601 0.33058 0.33110 0.33992 0.34156 0.34636 0.35025 0.35281 0.36048 0.36687 0.36890 0.37770 0.38987 0.39553 0.40104 0.40770 0.41031 0.41677 0.42151 0.42452 0.42730 0.43560 0.44246 0.44332 0.44692 0.45180 0.46116 0.46366 0.46753 0.47141 0.48913 0.49573 0.50432 0.51183 0.51592 0.52323 0.52828 0.54415 0.54898 0.55519 0.56383 0.56420 0.57310 0.58070 0.59862 0.60198 0.62171 0.62956 0.63586 0.64399 0.67280 0.69368 0.69659 0.70495 0.74123 0.75027 0.75676 0.75978 0.76674 0.77620 0.78553 0.79409 0.81531 0.83004 0.83376 0.84644 0.85322 0.85971 0.86638 0.87511 0.88897 0.89664 0.90516 0.91062 0.91972 0.92818 0.93873 0.94671 0.96735 0.97180 0.98607 0.99796 1.00287 1.01323 1.02286 1.02928 1.04291 1.04443 1.05525 1.06330 1.07181 1.07927 1.08436 1.08577 1.08875 1.09645 1.09931 1.10292 1.10675 1.11069 1.12561 1.13337 1.14469 1.14711 1.15820 1.17902 1.18795 1.22306 1.23344 1.25036 1.25983 1.26544 1.31278 1.32341 1.33367 1.36756 1.41147 1.42127 1.48886 1.53895 1.56234 1.59335 1.70011 1.71878 1.73222 1.77356 1.81483 22.30463 22.41543 22.48157 22.49330 22.50448 22.52340 22.52505 22.55157 22.56911 22.59234 22.59489 22.61346 22.62511 22.63004 22.64553 22.69343 22.70766 22.71694 22.73850 22.77390 22.81205 31.55829 41.51073 41.53167 41.55926 41.57346 41.59573 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 O O O O O N 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 H -0.263911 -0.257035 -0.207815 -0.237984 -0.235347 -0.154803 -0.362723 -0.343826 -0.370315 0.498631 0.544357 0.148895 -0.509816 0.237265 0.254513 -0.828316 -0.385102 -0.471263 -0.410169 -0.367777 0.401459 -0.269683 -0.262690 -0.646078 -0.646606 -0.658830 -0.660969 0.272401 0.271901 0.329043 0.257172 0.239193 0.250029 0.238332 0.244875 0.225270 0.236488 0.233769 0.222391 0.236901 0.232261 0.217284 0.215691 0.233543 0.231326 0.215459 0.230989 0.234074 0.256884 0.230478 0.212915 0.205764 0.258964 0.232549 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 27 O O O O O N C C C C C C C C C C C C C C C C C C C C C -0.263911 -0.257035 -0.207815 -0.237984 -0.235347 -0.154803 -0.090322 -0.071925 -0.041272 0.498631 0.544357 0.148895 -0.252644 0.237265 0.254513 -0.100763 -0.140227 -0.245993 -0.173682 -0.134008 0.401459 0.189608 0.186854 0.034482 0.033915 0.041446 0.036307 0.00000 2.73140199e+00 1.15304209e+00 -3.57884799e-02 3.19555206e+02 -6.13457975e+00 2.50543144e+02 -2.48997152e+00 1.78915979e+01 2.04878379e+02 -6.9524 -1.0329 -0.0008 -0.0007 -0.0005 6.4200 17.7980 25.6342 28.9167 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.7061 25.6038 28.9005 30.0518 36.0530 43.8521 52.7299 62.2240 76.0976 82.5402 87.7650 93.1972 100.2037 116.4980 129.1426 138.9279 156.2893 163.6609 170.2382 190.0469 193.1697 200.6750 217.9519 226.2209 228.7245 238.9734 273.1520 292.5558 316.4059 318.6478 331.3971 375.0430 406.4554 411.6108 418.5174 432.0158 461.1540 478.3481 493.2987 510.8238 531.5292 543.4911 557.0560 570.3330 611.9282 637.5606 659.0549 692.2569 715.4226 724.1718 727.0821 742.5351 791.5506 806.7008 809.0369 813.2812 815.0080 819.4215 827.9046 847.3301 894.6535 916.0844 935.8720 944.6779 949.9619 961.8074 963.4602 991.3799 1002.5365 1007.6912 1010.8208 1024.5436 1047.7470 1056.2353 1085.5676 1096.7849 1098.7750 1109.4853 1110.1143 1111.4340 1120.0680 1140.6018 1155.0452 1157.9655 1158.6979 1166.6369 1205.4353 1219.0724 1231.6953 1242.0094 1255.0101 1264.3808 1274.7392 1275.7552 1276.9373 1289.8453 1310.1113 1325.3366 1337.6714 1351.0937 1354.1863 1356.9539 1362.1604 1388.0653 1395.2368 1395.3887 1395.9206 1427.1907 1438.6189 1454.4315 1457.5323 1457.9160 1459.0529 1462.4635 1462.6565 1462.8332 1462.9749 1473.4131 1482.9673 1483.8436 1494.0712 1507.2481 1529.6746 1564.5759 1571.5251 1631.7007 1634.3794 1639.8388 1651.0998 2933.2303 2941.8994 2969.0034 2988.0066 2994.1645 2994.7235 2997.2811 2999.9291 3025.8647 3027.5372 3030.3089 3042.0804 3043.0855 3090.5085 3090.5708 3092.7734 3093.7364 3095.1027 3096.3385 3102.4215 3109.0991 3119.5374 3121.4688 3133.5637 3138.6992 3161.0631 3165.3907 4.1914 4.2039 4.0506 3.1820 5.6373 3.9884 3.0162 3.0115 2.8378 3.6111 3.0470 3.6006 5.7591 2.0384 2.1376 1.9135 3.5626 2.7122 2.4787 2.3050 2.0661 1.1314 2.4178 2.1278 1.9321 3.9060 3.1234 3.6021 3.5932 3.3015 3.7928 5.5387 3.6194 3.7054 2.9894 3.6816 3.9815 4.0541 4.0191 3.5829 4.2528 3.7479 4.0498 3.9926 4.6489 7.0746 5.6553 4.3427 4.1830 4.2036 4.1588 3.7979 1.8029 1.3986 2.6801 1.5297 1.6987 3.9834 2.2200 2.8533 1.6418 3.3854 1.6277 2.8949 2.6671 1.9987 1.8649 2.9463 2.6516 1.9652 2.5523 2.7379 1.7237 1.4904 3.8464 2.1656 2.2477 1.3150 1.2440 2.2582 2.7938 1.6971 2.6724 1.6915 1.7192 1.7713 1.2174 1.7131 1.4872 2.6783 1.4738 2.8183 1.4153 1.1472 1.1315 1.7096 1.5756 2.0035 1.4526 1.3933 1.3530 1.6151 2.8630 3.0848 1.2284 1.2325 1.2294 1.5359 1.8029 1.0511 1.0916 1.0839 1.1981 1.0682 1.0469 1.0553 1.0486 1.0464 1.0529 1.0534 1.0863 1.1027 2.5988 6.3144 10.1383 7.7193 6.1594 9.1241 7.1037 1.0371 1.0397 1.0383 1.0831 1.0363 1.0368 1.0987 1.1027 1.0835 1.0595 1.0594 1.0950 1.0816 1.0971 1.0975 1.0956 1.1035 1.1040 1.0991 1.0937 1.0893 1.1060 1.1048 1.0920 1.0873 1.0929 1.0942 0.0008 0.0016 0.0020 0.0017 0.0043 0.0045 0.0049 0.0069 0.0097 0.0145 0.0138 0.0184 0.0341 0.0163 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