Gaussian 09 GINC-KIMIK2020 CBGUSER 000290054 EM64L-G09RevD.01 12-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 334.26229999999975 0 1 AuxInfo=1/0/N:6,7,23,24,27,19,20,21,22,25,26,13,14,15,16,17,18,5,10,11,12,8,9,4,3,1,2/E:(1,2)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,26.1,27.1/rA:50O1O1NCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s1s4;s2s3;s5;s8;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s19s20;s21s22;s17;s18;s25s26;s5;s5;s6;s6;s6;s7;s7;s7;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22238.inp" -scrdir="/scratch/" chk=000290054.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 000290054 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 16 16 14 12 12 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 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 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 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 25 26 26 27 8 9 4 5 9 6 7 8 10 28 29 30 31 32 33 34 35 11 12 13 14 15 16 17 18 19 36 20 37 21 38 22 39 25 40 26 41 23 42 23 43 24 44 24 45 46 47 27 48 27 49 50 1.2086 1.2246 1.5028 1.4831 1.4033 1.5323 1.5336 1.5721 1.514 1.1177 1.1197 1.0962 1.0947 1.1023 1.097 1.0966 1.1012 1.4968 1.498 1.4069 1.3982 1.4001 1.4007 1.3998 1.4013 1.3956 1.0877 1.399 1.0984 1.398 1.0971 1.3977 1.0882 1.3983 1.0921 1.3973 1.0897 1.3998 1.0886 1.3967 1.0897 1.3985 1.089 1.3994 1.0883 1.0877 1.0888 1.3984 1.0893 1.3995 1.0887 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 3 6 6 7 3 3 3 10 10 28 4 4 4 30 30 31 4 4 4 33 33 34 1 1 4 2 2 3 5 5 13 8 8 15 9 9 17 10 10 19 10 10 20 11 11 21 11 11 22 12 12 25 12 12 26 13 13 23 14 14 23 15 15 24 16 16 24 19 19 20 21 21 22 17 17 27 18 18 27 25 25 26 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 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 24 24 24 25 25 25 26 26 26 27 27 27 5 9 9 6 7 8 7 8 8 10 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 4 11 11 3 12 12 13 14 14 15 16 16 17 18 18 19 36 36 20 37 37 21 38 38 22 39 39 25 40 40 26 41 41 23 42 42 23 43 43 24 44 44 24 45 45 20 46 46 22 47 47 27 48 48 27 49 49 26 50 50 119.9184 118.9293 121.0926 108.3729 112.6251 108.3345 110.5712 112.0005 104.9411 115.5932 108.9262 108.694 109.0866 108.7116 105.3392 111.8449 111.5888 111.1172 107.7047 106.9924 107.3493 111.0092 112.1386 111.83 106.7569 107.4081 107.4216 120.8966 121.9815 116.9812 119.6798 122.3659 117.9412 117.108 123.3854 119.5065 119.5188 119.8665 120.5949 120.2205 119.0773 120.6282 120.1712 120.3001 119.5285 120.0929 120.6377 119.2677 119.5263 119.7355 120.7382 119.5375 120.3746 120.0843 119.492 120.2059 120.3021 119.5296 120.1483 120.3185 120.1915 119.8868 119.9217 120.3863 119.4761 120.1375 120.1268 119.7506 120.1223 120.0953 119.9021 120.0017 119.6516 120.1025 120.246 120.1171 119.9693 119.9131 120.12 119.761 120.119 120.0725 119.9042 120.0219 120.1548 119.9412 119.9036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 9 9 9 4 4 4 9 9 9 4 4 5 5 3 3 3 7 7 7 8 8 8 3 3 3 6 6 6 8 8 8 3 3 6 6 7 7 3 3 28 28 29 29 1 1 4 4 2 2 3 3 5 5 14 14 5 5 13 13 8 8 16 16 8 8 15 15 9 9 18 18 9 9 17 17 10 10 36 36 10 10 37 37 11 11 38 38 11 11 39 39 12 12 40 40 12 12 41 41 13 13 42 42 14 14 43 43 15 15 44 44 16 16 45 45 17 17 48 48 18 18 49 49 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 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 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 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 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 6 7 8 6 7 8 10 28 29 10 28 29 2 12 2 12 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 1 11 1 11 1 11 13 14 13 14 13 14 15 16 15 16 17 18 17 18 19 36 19 36 20 37 20 37 21 38 21 38 22 39 22 39 25 40 25 40 26 41 26 41 23 42 23 42 23 43 23 43 24 44 24 44 24 45 24 45 27 48 27 48 27 49 27 49 20 46 20 46 19 46 19 46 22 47 22 47 21 47 21 47 26 50 26 50 25 50 25 50 106.7811 -15.8711 -131.4894 -70.4395 166.9084 51.2901 90.9923 -32.2052 -146.4885 -91.8485 144.954 30.6707 1.0776 179.7958 -176.1091 2.609 -179.3453 -58.6157 61.1599 -55.4539 65.2756 -174.9487 61.2033 -178.0672 -58.2916 -176.5873 64.0937 -56.6483 62.003 -57.3159 -178.0579 -58.9462 -178.2652 60.9928 49.4206 -134.8078 168.8946 -15.3338 -71.1024 104.6692 175.5727 -4.4526 -61.3144 118.6603 53.0628 -126.9625 -92.6762 85.7188 91.6016 -90.0034 -102.6993 74.1912 78.6192 -104.4903 179.9794 -0.1995 0.0037 179.8248 -179.9925 -0.4601 -0.0184 179.514 178.8361 -1.1827 0.4531 -179.5658 -178.9108 0.4003 -0.5333 178.7778 177.3498 -2.7372 0.508 -179.579 -177.5398 1.7744 -0.6623 178.6518 0.0233 179.973 -179.7992 0.1505 0.0062 179.9086 -179.5326 0.3698 -0.0919 -179.8866 179.9272 0.1324 0.2525 179.901 -179.0607 0.5878 -0.0677 -179.996 -179.9807 0.0911 0.3761 179.9543 -178.9368 0.6414 -0.0354 179.9886 -179.9851 0.0389 0.0207 179.9967 -179.881 0.0949 -0.1852 -179.9362 179.6088 -0.1422 0.1042 179.8553 -179.544 0.2072 -0.2138 -179.9713 179.7141 -0.0433 0.0583 179.8158 -179.5195 0.2381 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 275 300 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 50 50 50 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= 111321 LenC2= 18784 LenP2D= 58365. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 8.88D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 275 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00215 0.00327 0.00369 0.00495 0.00924 0.01112 0.01313 0.01389 0.01645 0.01781 0.01835 0.01992 0.02044 0.02074 0.02080 0.02084 0.02098 0.02102 0.02103 0.02105 0.02106 0.02107 0.02107 0.02109 0.02110 0.02110 0.02112 0.02113 0.02114 0.02116 0.02120 0.02127 0.02136 0.02254 0.02485 0.02503 0.03112 0.04367 0.05123 0.05332 0.05534 0.05618 0.05778 0.05935 0.06266 0.06583 0.07269 0.08752 0.10592 0.15047 0.15171 0.15731 0.15877 0.15925 0.15992 0.15998 0.15998 0.15999 0.15999 0.15999 0.16000 0.16000 0.16003 0.16004 0.16006 0.16017 0.16025 0.16033 0.16037 0.16089 0.16246 0.17544 0.18701 0.21090 0.21955 0.21988 0.21999 0.22007 0.22050 0.22146 0.23334 0.23512 0.23627 0.23805 0.24388 0.24616 0.24798 0.25453 0.26174 0.28814 0.29292 0.30011 0.31031 0.31317 0.31733 0.31857 0.32052 0.33205 0.33381 0.33713 0.33875 0.33889 0.33959 0.34025 0.34126 0.34139 0.34298 0.34753 0.34852 0.34867 0.34897 0.34910 0.34941 0.34956 0.34969 0.34999 0.35009 0.35039 0.35085 0.35234 0.38315 0.41419 0.41639 0.41668 0.41720 0.41767 0.41867 0.44269 0.44730 0.45359 0.45659 0.45743 0.45763 0.45826 0.45897 0.45923 0.46023 0.46103 0.46695 0.48300 0.57071 0.64237 0.79943 0.94540 RFO step: Lambda=-4.35086462D-07. 1 2 0.00124350 0.00000088 0.00000041 0.00000008 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 2.39277 2.42516 2.86116 2.78794 2.62656 2.92522 2.93664 2.97985 2.89717 2.09331 2.08852 2.08500 2.09092 2.07915 2.08837 2.08627 2.07811 2.84599 2.84472 2.67958 2.67629 2.68178 2.68687 2.68207 2.68419 2.66850 2.07542 2.67316 2.07378 2.66719 2.06334 2.66585 2.07019 2.66903 2.06793 2.66393 2.06881 2.67430 2.07112 2.67091 2.07083 2.67344 2.07078 2.67296 2.07057 2.07074 2.07104 2.67095 2.07004 2.67458 2.07013 2.07062 2.10001 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2.67349 2.07080 2.67298 2.07059 2.07077 2.07107 2.67102 2.07005 2.67461 2.07015 2.07064 2.10013 1.99546 2.16100 1.89638 1.95841 1.86353 1.89963 2.03033 1.81618 2.02923 1.89352 1.88064 1.90569 1.90005 1.84606 1.93765 1.90582 1.94750 1.88254 1.89447 1.89425 1.89047 1.95060 1.94710 1.87191 1.89295 1.90832 2.04876 2.08627 2.12305 2.08206 2.07985 2.12116 2.06847 2.13319 2.08116 2.16463 2.03795 2.07948 2.16124 2.03813 2.07989 2.10519 2.09031 2.08769 2.09578 2.08795 2.09899 2.09616 2.08113 2.10410 2.10460 2.07395 2.10459 2.09718 2.10243 2.08315 2.10353 2.07177 2.10775 2.09478 2.09209 2.09631 2.10361 2.08345 2.09612 2.10287 2.08711 2.09311 2.09387 2.09250 2.09676 2.08584 2.09764 2.09969 2.08881 2.09747 2.09680 2.10104 2.08525 2.09687 2.09554 2.09151 2.09608 2.08873 2.09714 2.09724 1.57924 -0.52209 -2.50125 -1.32583 2.85603 0.87686 1.53695 -0.61799 -2.60904 -1.86454 2.26370 0.27265 -0.03817 3.08711 -2.93385 0.19143 3.06408 -1.14572 0.94828 -1.08176 0.99163 3.08563 0.96170 3.03509 -1.15410 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YES YES -4.923596e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 25 26 26 27 8 9 4 5 9 6 7 8 10 28 29 30 31 32 33 34 35 11 12 13 14 15 16 17 18 19 36 20 37 21 38 22 39 25 40 26 41 23 42 23 43 24 44 24 45 46 47 27 48 27 49 50 1.2662 1.2833 1.5141 1.4753 1.3899 1.548 1.554 1.5769 1.5331 1.1077 1.1052 1.1033 1.1065 1.1002 1.1051 1.104 1.0997 1.506 1.5054 1.418 1.4162 1.4191 1.4218 1.4193 1.4204 1.4121 1.0983 1.4146 1.0974 1.4114 1.0919 1.4107 1.0955 1.4124 1.0943 1.4097 1.0948 1.4152 1.096 1.4134 1.0958 1.4147 1.0958 1.4145 1.0957 1.0958 1.0959 1.4134 1.0954 1.4153 1.0955 1.0957 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 4 4 5 3 3 3 6 6 7 3 3 3 10 10 28 4 4 4 30 30 31 4 4 4 33 33 34 1 1 4 2 2 3 5 5 13 8 8 15 9 9 17 10 10 19 10 10 20 11 11 21 11 11 22 12 12 25 12 12 26 13 13 23 14 14 23 15 15 24 16 16 24 19 19 20 21 21 22 17 17 27 18 18 27 25 25 26 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 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 24 24 24 25 25 25 26 26 26 27 27 27 5 9 9 6 7 8 7 8 8 10 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 4 11 11 3 12 12 13 14 14 15 16 16 17 18 18 19 36 36 20 37 37 21 38 38 22 39 39 25 40 40 26 41 41 23 42 42 23 43 43 24 44 44 24 45 45 20 46 46 22 47 47 27 48 48 27 49 49 26 50 50 120.3215 114.3232 123.8292 108.6563 112.2051 106.768 108.8616 116.3098 104.0644 116.2695 108.488 107.7668 109.178 108.8678 105.7628 111.016 109.2012 111.581 107.8601 108.5434 108.5356 108.3247 111.7586 111.5596 107.2467 108.4567 109.3411 117.3916 119.5447 121.622 119.279 119.1765 121.5386 118.5179 122.2219 119.2395 124.0048 116.7816 119.1499 123.8417 116.7681 119.1665 120.6191 119.7625 119.6183 120.0809 119.6279 120.2646 120.0985 119.2418 120.5575 120.5825 118.8312 120.5839 120.1594 120.4603 119.3551 120.5256 118.6988 120.7675 120.0209 119.8701 120.1089 120.5275 119.3725 120.0995 120.4865 119.5814 119.9264 119.9713 119.8907 120.1352 119.511 120.1859 120.3026 119.6789 120.1769 120.1383 120.3833 119.4736 120.1414 120.0651 119.8337 120.0972 119.6731 120.1571 120.1656 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 5 9 9 9 4 4 4 9 9 9 4 4 5 5 3 3 3 7 7 7 8 8 8 3 3 3 6 6 6 8 8 8 3 3 6 6 7 7 3 3 28 28 29 29 1 1 4 4 2 2 3 3 5 5 14 14 5 5 13 13 8 8 16 16 8 8 15 15 9 9 18 18 9 9 17 17 10 10 36 36 10 10 37 37 11 11 38 38 11 11 39 39 12 12 40 40 12 12 41 41 13 13 42 42 14 14 43 43 15 15 44 44 16 16 45 45 17 17 48 48 18 18 49 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 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 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 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 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 6 7 8 6 7 8 10 28 29 10 28 29 2 12 2 12 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 1 11 1 11 1 11 13 14 13 14 13 14 15 16 15 16 17 18 17 18 19 36 19 36 20 37 20 37 21 38 21 38 22 39 22 39 25 40 25 40 26 41 26 41 23 42 23 42 23 43 23 43 24 44 24 44 24 45 24 45 27 48 27 48 27 49 27 49 20 46 20 46 19 46 19 46 22 47 22 47 21 47 21 47 26 50 26 50 25 50 25 90.4828 -29.9393 -143.3381 -75.9576 163.6204 50.2216 88.1075 -35.349 -149.4234 -106.7958 129.7477 15.6733 -2.2121 176.9044 -168.1111 11.0054 175.5474 -65.6561 54.3272 -61.9823 56.8141 176.7974 55.1081 173.9045 -66.1122 -176.381 65.6836 -57.0768 63.3159 -54.6194 -177.3798 -61.3253 -179.2607 57.979 53.3168 -140.4535 174.7623 -19.0081 -65.5246 100.705 -172.5986 9.0683 -49.5007 132.1662 65.5116 -112.8215 -133.6944 43.3711 60.3652 -122.5692 -135.5939 38.9126 45.2887 -140.2048 -178.0517 1.8109 0.3322 -179.8051 178.1103 -3.7611 -0.2112 177.9175 178.2467 1.9007 1.2464 -175.0997 -179.2758 0.1613 -2.0611 177.376 175.4661 -2.6974 1.0835 -177.08 -176.6937 2.2781 -1.9183 177.0535 -0.1472 179.9513 179.9899 0.0885 -0.0941 179.6682 -178.2107 1.5516 0.3461 -178.7873 176.6435 -2.4899 1.275 -179.3354 -178.1523 1.2374 0.3401 -179.1909 178.5238 -1.0071 1.3254 -179.4049 -177.625 1.6447 -0.1597 -179.9062 179.7415 -0.005 0.2804 -179.9734 -179.4802 0.266 -1.1474 179.735 177.983 -1.1346 0.3368 179.4548 -179.0513 0.0666 -0.9474 179.7931 178.5804 -0.6791 0.1165 179.3759 -179.1512 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 334.26229999999975 AuxInfo=1/0/N:6,7,23,24,27,19,20,21,22,25,26,13,14,15,16,17,18,5,10,11,12,8,9,4,3,1,2/E:(1,2)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,26.1,27.1/rA:50O1O1NCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s1s4;s2s3;s5;s8;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s19s20;s21s22;s17;s18;s25s26;s5;s5;s6;s6;s6;s7;s7;s7;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.154789 0.000000 2.879282 2.273963 0.000000 2.425608 2.748219 1.502756 0.000000 3.895608 3.625654 1.483110 2.584790 0.000000 3.693314 3.020492 2.461276 1.532314 3.503528 0.000000 2.995658 4.243599 2.526500 1.533557 2.859783 2.520150 0.000000 1.208580 2.711887 2.493233 1.572131 3.729937 2.573806 2.463049 0.000000 3.217631 1.224643 1.403305 2.503546 2.513662 3.086604 3.818425 2.933362 0.000000 3.924270 4.497165 2.536098 3.457647 1.514007 4.706538 3.360515 4.192219 3.406534 0.000000 2.370101 3.283602 3.730391 2.616735 5.066066 2.850360 3.461265 1.496810 3.931374 5.668857 0.000000 4.390948 2.389107 2.486607 3.870818 2.872225 4.438651 4.999489 4.342889 1.497990 3.532374 5.391756 0.000000 5.283956 5.792408 3.809716 4.732251 2.492530 5.867842 4.410116 5.569076 4.635832 1.406880 7.037928 4.467071 0.000000 3.130409 4.479195 2.930623 3.585328 2.564556 5.048755 3.517010 3.771068 3.609976 1.398213 5.256352 3.898369 2.423223 0.000000 3.262305 3.005402 4.252670 3.457205 5.712913 3.326597 4.614981 2.503176 4.003528 6.455428 1.400110 5.364112 7.847430 6.094204 0.000000 3.220921 4.661759 4.792531 3.448538 5.975475 3.569661 3.776251 2.508053 5.223073 6.492143 1.400656 6.698608 7.792785 6.042391 2.432773 0.000000 4.569996 3.354432 3.253988 4.637293 3.333393 5.512874 5.557960 4.877974 2.512852 3.372576 6.066484 1.399839 4.147625 3.471448 6.145004 7.339484 0.000000 5.656113 3.148707 3.441277 4.763782 3.676002 4.952618 5.923685 5.427486 2.499560 4.561829 6.312765 1.401270 5.278604 5.166908 6.108789 7.623590 2.433473 0.000000 5.892470 6.822000 4.963815 5.795845 3.788613 7.061097 5.345698 6.399065 5.715626 2.429084 7.887681 5.481114 1.395564 2.796940 8.758501 8.570511 4.862419 6.377669 0.000000 4.080142 5.753371 4.329056 4.908219 3.837331 6.400395 4.639517 4.919994 4.923789 2.423611 6.354772 5.030655 2.792644 1.399023 7.235374 7.022375 4.301767 6.287151 2.417623 0.000000 4.522090 4.270955 5.596349 4.699280 7.048362 4.309082 5.733511 3.785985 5.333794 7.828466 2.417395 6.658186 9.214590 7.457179 1.397959 2.801978 7.475254 7.286707 10.127178 8.565068 0.000000 4.492726 5.558281 6.014943 4.692329 7.261507 4.497742 5.084553 3.789136 6.297521 7.858332 2.417763 7.769763 9.167860 7.415004 2.802354 1.397679 8.481129 8.591773 9.965369 8.386655 2.424493 0.000000 5.395986 6.809482 5.177038 5.872991 4.319084 7.293389 5.446199 6.130893 5.839119 2.806604 7.595570 5.724194 2.423205 2.425896 8.494370 8.233995 4.932344 6.823881 1.399819 1.396734 9.841314 9.618253 0.000000 5.021832 5.399104 6.352017 5.206221 7.726933 4.809738 5.928351 4.286560 6.343625 8.444583 2.789919 7.752377 9.804393 8.032659 2.423371 2.423495 8.540291 8.444389 10.669911 9.074724 1.398523 1.399391 10.345303 0.000000 5.938355 4.585954 4.543039 5.979680 4.379663 6.777407 6.847906 6.276005 3.792457 4.306321 7.444153 2.417061 4.718134 4.514297 7.443530 8.731519 1.398332 2.802182 5.269803 5.088441 8.737462 9.854096 5.442197 9.856887 0.000000 6.806290 4.438501 4.677249 6.076718 4.642795 6.330518 7.145189 6.709930 3.783308 5.284617 7.645179 2.417853 5.732203 5.912516 7.413998 8.970288 2.803178 1.397282 6.686934 6.842841 8.577672 9.948838 7.194013 9.774304 2.424994 0.000000 6.925097 5.024981 5.124987 6.591361 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0.000000 5.687812 7.132428 5.226089 5.899813 4.374472 7.200008 5.275284 6.376831 6.091851 2.842366 7.823465 6.191552 2.448760 2.455568 8.931796 8.251871 5.313470 7.557543 1.415177 1.413384 10.235097 9.648882 0.000000 5.050682 5.447177 6.559808 5.379672 7.919288 5.236646 6.001001 4.344533 6.483038 8.650586 2.840855 7.834527 9.943141 8.318058 2.453484 2.446321 8.886750 8.211512 10.824286 9.353571 1.414722 1.414468 10.561351 0.000000 6.100991 4.772479 4.534690 6.007320 4.376084 6.740719 6.907007 6.359372 3.860475 4.600546 7.571909 2.454277 5.229683 4.781562 7.849134 8.696978 1.412391 2.821282 5.927891 5.537182 9.163922 9.904339 6.068216 10.117449 0.000000 6.643896 4.251688 4.913140 6.187307 5.185268 6.430476 7.457403 6.517107 3.802718 6.022698 7.379051 2.457411 6.836741 6.371847 7.200721 8.676822 2.828522 1.409692 7.832062 7.431112 8.365301 9.669137 8.101638 9.534650 2.445711 0.000000 6.930145 5.035474 5.261574 6.680000 5.258922 7.163840 7.767974 7.023064 4.341804 5.768935 8.069083 2.840348 6.416200 6.049621 8.105185 9.287004 2.451923 2.447343 7.226257 6.904035 9.341140 10.387722 7.450332 10.416307 1.413405 1.415329 0.000000 4.559697 4.272097 2.107149 2.699082 1.107730 3.102949 2.748696 4.156697 3.278707 2.166401 5.389301 3.898828 2.753052 3.353649 5.920880 6.402763 4.171925 4.933833 4.118202 4.539401 7.254218 7.648710 4.851519 8.022968 5.337919 5.943689 6.119224 0.000000 4.761084 3.846435 2.095971 3.438745 1.105198 3.982272 4.002506 4.569506 2.605765 2.160508 5.890547 2.536571 2.856214 3.240478 6.304892 7.038585 2.581501 3.573687 4.171475 4.442104 7.700617 8.310947 4.821210 8.603265 3.617028 4.372368 4.393016 1.764563 0.000000 4.106629 3.767351 3.458274 2.199670 4.359258 1.103334 2.789884 2.894192 4.040350 5.432376 2.845554 5.448354 6.457824 5.807331 2.870984 3.798598 6.476313 6.041730 7.615692 7.071606 3.811188 4.544073 7.888996 4.550020 7.789057 7.428331 8.206800 4.008551 5.048878 0.000000 4.602733 3.819406 2.766884 2.178776 3.163522 1.106467 2.720446 3.583757 3.563072 4.431939 4.156796 4.706571 5.256356 5.199745 4.258658 5.251763 5.616611 5.335592 6.548989 6.502522 5.385264 6.193786 7.092568 6.252268 6.849450 6.614218 7.282859 2.565896 3.702939 1.786181 0.000000 4.130218 2.496328 2.707707 2.204445 3.743348 1.100238 3.498692 2.984002 2.787156 5.093291 3.245689 4.022050 6.196785 5.575300 2.919681 4.577781 5.231466 4.379902 7.473003 6.966152 4.095719 5.400808 7.809924 5.205156 6.426680 5.752032 6.649523 3.644540 4.094673 1.788850 1.791308 0.000000 3.252879 4.704670 3.481345 2.171658 4.017228 2.763181 1.105120 2.668318 4.581184 4.359436 3.233315 5.962175 5.275820 4.414697 4.225836 3.542550 6.516034 7.016584 6.095301 5.364667 5.203714 4.660774 6.138529 5.386583 7.919664 8.332985 8.733146 3.742521 5.062347 2.572586 3.084788 3.785458 0.000000 3.958972 4.779776 2.874218 2.214884 2.768450 2.743637 1.104006 3.468911 4.219140 3.163631 4.457704 5.347337 3.834375 3.732608 5.263233 5.103271 5.740812 6.449011 4.827928 4.744361 6.428627 6.292732 5.222382 6.875932 7.069808 7.649632 7.923362 2.199498 3.787945 3.092641 2.474804 3.760595 1.778646 0.000000 2.631288 4.496066 2.802674 2.209116 3.041215 3.497051 1.099690 2.684849 4.010180 2.868051 3.878231 5.154050 3.849858 2.684056 5.036590 4.281281 5.355965 6.424456 4.520685 3.576354 6.218982 5.623534 4.411072 6.469123 6.728752 7.603764 7.738480 3.120685 4.134887 3.814377 3.731098 4.369568 1.788882 1.797866 0.000000 6.200262 6.379681 4.175972 5.019362 2.723962 5.694885 4.634829 6.232369 5.176266 2.182420 7.630762 5.218677 1.098264 3.441099 8.352090 8.474731 4.745083 6.329165 2.175586 3.916165 9.712579 9.815142 3.441504 10.376609 5.513688 6.913757 6.556587 2.612514 2.824209 6.543379 5.124378 6.229764 5.638444 3.997381 4.464430 0.000000 2.392843 3.933772 2.576722 3.154871 2.798276 4.654003 3.226623 3.160794 3.188319 2.178681 4.618632 3.774641 3.439430 1.097397 5.671068 5.223682 3.501866 5.169976 3.926123 2.184045 6.978507 6.624290 3.449605 7.393642 4.762858 6.095431 5.930767 3.645649 3.492183 5.332599 5.007030 5.071172 4.089047 3.798595 2.496162 4.347772 0.000000 3.871032 2.424005 3.936868 3.254844 5.330926 2.841414 4.582758 2.810618 3.518542 6.433990 2.172556 4.761289 7.735158 6.461498 1.091874 3.435629 6.019588 4.948612 8.858332 7.771404 2.179739 3.921755 8.878414 3.444448 7.170988 6.302366 7.298734 5.524156 5.724036 2.835474 3.866993 2.239855 4.572716 5.263468 5.229746 7.999040 5.634675 0.000000 2.663267 4.929015 5.036818 3.899627 6.147078 4.698940 3.889056 2.656728 5.428571 6.321199 2.173466 6.796526 7.537492 5.663286 3.436620 1.095495 7.392865 7.717307 8.113034 6.407992 3.914773 2.182390 7.614191 3.443098 8.733472 9.013091 9.470738 6.382768 7.063227 4.332331 5.601853 5.181819 3.360357 4.946963 3.836164 8.203343 4.804139 4.331576 0.000000 4.326136 3.932922 2.984187 4.383070 2.787005 5.449941 5.017841 4.737057 2.829547 2.661814 6.128672 2.187824 3.577151 2.627280 6.725936 7.111008 1.094303 3.445866 4.277505 3.520952 8.103792 8.430160 4.256772 8.871865 2.169724 3.922403 3.437571 3.875480 2.512748 6.432511 5.605727 5.446677 6.044409 5.256587 4.675516 4.157115 2.634303 6.267729 6.977664 0.000000 5.531856 2.619329 3.882858 4.779799 4.628477 4.713418 6.240594 5.066611 2.652407 5.815042 5.654964 2.170145 6.871364 6.181265 5.240384 7.027134 3.434123 1.094765 8.049891 7.470719 6.346512 7.889423 8.316809 7.598498 3.915427 2.182817 3.444364 5.205406 4.124934 5.597989 5.064298 3.854839 6.937174 6.526010 6.620998 6.945203 5.690011 4.258010 7.544815 4.343183 0.000000 7.214158 8.128193 5.978991 6.729984 4.712966 7.719389 6.044448 7.617311 6.948543 3.448924 9.068254 6.913810 2.176425 3.925036 10.034301 9.648529 6.065120 8.147793 1.095991 3.438919 11.374558 11.034228 2.181753 11.832400 6.647566 8.581783 7.909186 4.840473 4.933674 8.464027 7.298324 8.347297 6.946775 5.585682 5.462914 2.500739 5.022056 9.845984 9.120370 5.196969 8.908338 0.000000 4.398140 6.387724 4.993424 5.486533 4.753473 6.992631 5.055224 5.405282 5.621132 3.440953 6.739513 5.889938 3.913707 2.173139 7.948208 6.977297 5.135493 7.273713 3.438988 1.095838 9.157854 8.334196 2.179911 9.335794 6.020944 7.923939 7.381834 5.468817 5.337896 7.575396 7.222305 7.525673 5.772521 5.454192 4.026555 5.011965 2.505293 8.047330 6.252057 4.065245 7.960976 4.348340 0.000000 5.701080 4.842772 6.377491 5.447129 7.758963 4.870775 6.475564 4.750854 6.007096 8.799735 3.442723 7.197053 10.094448 8.717152 2.172535 3.915209 8.456495 7.220258 11.168216 9.941429 1.095807 3.439460 11.103283 2.179231 9.555973 8.486384 9.577253 7.844849 8.209780 4.358035 5.830840 4.417259 6.095351 7.191377 7.137655 10.367269 7.826020 2.507851 5.009998 8.701030 6.396599 12.159290 10.086276 0.000000 4.967614 6.483692 7.118148 5.861832 8.348393 6.149429 6.006722 4.668881 7.303704 8.723536 3.450978 8.691512 9.948713 8.148591 3.926955 2.175144 9.495184 9.352466 10.590505 8.920148 3.440973 1.095698 10.124068 2.181154 10.790978 10.670233 11.334520 8.477634 9.202893 5.456499 7.107102 6.439623 5.246578 6.964819 6.191152 10.530876 7.257312 5.017230 2.514225 9.235980 8.942825 11.582769 8.724665 4.347398 0.000000 6.527207 8.141614 6.295757 6.921890 5.470168 8.248543 6.222699 7.304982 7.129401 3.938156 8.718687 7.186967 3.442581 3.448713 9.880319 9.038881 6.228402 8.541655 2.182413 2.182047 11.153531 10.417356 1.095790 11.401435 6.868475 9.015116 8.270006 5.926101 5.892609 8.897312 8.151031 8.878048 7.013609 6.184039 5.300726 4.346775 4.355177 9.877349 8.320050 5.166076 9.333384 2.515947 2.515854 12.052349 10.815239 0.000000 6.119897 6.452864 7.639110 6.451293 8.996986 6.215120 7.037302 5.440283 7.528946 9.742414 3.936801 8.853561 11.027272 9.405201 3.445727 3.440096 9.932555 9.152956 11.904820 10.420388 2.182038 2.181395 11.631290 1.095948 11.137392 10.453327 11.381554 9.071770 9.668822 5.465017 7.197340 6.146467 6.363081 7.884132 7.517295 11.447921 8.476295 4.350146 4.351080 9.944758 8.483516 12.907773 10.372637 2.512381 2.514818 12.455822 0.000000 6.658745 5.710272 5.249507 6.724303 4.903849 7.577464 7.455800 7.063171 4.747189 4.808962 8.348292 3.443089 5.230741 4.896303 8.743679 9.390127 2.171926 3.916520 5.690664 5.385191 10.071869 10.642760 5.763607 10.955075 1.095417 3.440386 2.180031 5.870929 4.190131 8.621655 7.643484 7.361018 8.497345 7.586550 7.146348 5.572715 5.032195 8.129017 9.319794 2.487868 5.010398 6.320370 5.827890 10.520160 11.477504 6.436397 11.989031 0.000000 7.529280 4.927405 5.823566 7.008992 6.146580 7.081423 8.345398 7.316902 4.664786 7.068864 8.038632 3.447764 7.861167 7.450914 7.691047 9.360632 3.923970 2.173424 8.884367 8.525179 8.753175 10.255118 9.188931 9.986620 3.439894 1.095464 2.181329 6.825003 5.315551 8.035753 7.263938 6.290772 9.173645 8.526960 8.565997 7.869626 7.146487 6.731373 9.785330 5.017783 2.514867 9.605564 9.009736 8.742269 11.279330 10.101499 10.843027 4.348265 0.000000 7.974863 6.100640 6.341150 7.770970 6.256150 8.237535 8.834111 8.106340 5.437142 6.681567 9.141462 3.936070 7.202873 6.956978 9.151924 10.349183 3.444376 3.440608 7.918872 7.697254 10.360023 11.436219 8.150352 11.445492 2.180452 2.182276 1.095723 7.094507 5.344949 9.284223 8.322710 7.703823 9.812485 8.959535 8.777441 7.305181 6.895839 8.330492 10.525680 4.340070 4.352243 8.517067 8.150445 10.557076 12.377735 8.896329 12.393480 2.513940 2.515272 0.000000 0.2609485 0.1371983 0.1019336 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= 300 300 300 300 300 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 111321 LenC2= 18620 LenP2D= 57525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 9.24D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1131.53853371136 -1131.54374372498 -0.005210013619 -1131.84521144275 -0.301467717769 -1131.74238686943 0.102824573320 -1132.00007044113 -0.257683571701 -1132.02287852449 -0.022808083356 -1132.02679599180 -0.003917467317 -1132.02714968007 -0.000353688261 -1132.02717996870 -0.000030288636 -1132.02738482584 -0.000204857140 -1132.02740203579 -0.000017209943 -1132.02739605340 0.000005982381 -1132.02740373328 -0.000007679876 -1132.02740413239 -0.000000399111 -1132.02740414314 -0.000000010748 -1132.02740414375 -0.000000000607 -1132.02740414384 -0.000000000097 -1132.02740414382 0.000000000027 -1132.02740414 18 1.127477240348e+03 -7.471058983569e+03 2.793411916182e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322010 IEndB= 322010 NGot= 939524096 MDV= 939318899 LenX= 939318899 LenY= 939218602 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. 3.73733863e-01 -8.72661376e-02 -1.50734562e+00 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 8 8 7 6 6 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 0.016123279 0.060385310 0.038543967 -0.033694826 -0.038883112 0.045253002 0.012136894 0.011084628 -0.006495832 0.003713182 -0.008283922 0.005151056 0.002929816 -0.012058738 -0.004462533 -0.001450304 -0.010789908 0.002316627 0.001554836 0.010944994 -0.003583545 -0.010804027 -0.057549966 -0.033824720 0.015394797 0.036230551 -0.045966216 0.002878460 -0.004758992 -0.007593680 0.005413969 0.005926179 -0.001524754 -0.010362351 0.000033743 -0.003885654 0.000589216 -0.001296885 -0.002055462 -0.008019470 -0.006563059 0.010449582 0.012756675 -0.007174963 0.007442227 -0.002816846 0.004883795 -0.003470673 -0.003771170 0.008565548 0.003484556 -0.001636010 -0.007080028 -0.001974681 0.006339069 0.005766042 -0.006569637 -0.003870559 0.004800574 0.007015050 0.001983357 -0.005710183 0.005002211 -0.009441763 0.001483275 -0.002349967 0.001441228 0.010308805 0.001998568 -0.008883693 -0.006865041 0.002813013 0.002970660 0.008286418 0.005000023 0.006036153 -0.007949331 -0.002747520 0.011240478 0.000842888 0.001365732 0.003347904 -0.000793045 0.006939232 -0.008194143 0.002425599 0.001784179 -0.005038077 0.000592030 -0.001041592 0.004083116 0.002277697 -0.006843373 0.000148204 0.001148461 0.000028170 -0.004462495 -0.003116078 0.001406437 0.000184406 -0.002904667 -0.004789645 0.000221326 0.000624609 0.001484489 0.002902352 -0.003692959 -0.005134479 0.001675089 0.000715022 -0.002493210 -0.003246940 0.001279220 -0.001768245 -0.001366473 0.004554881 -0.002846584 -0.000439135 0.000622152 0.000456781 -0.001964657 -0.003157042 -0.001619864 0.003211839 0.002828140 -0.003083756 -0.001953792 0.001761986 0.003355390 0.000982031 -0.003519681 0.002754842 -0.004905426 0.000955007 -0.001293163 0.000954332 0.005582761 0.000956559 -0.003780141 -0.002948039 0.001350657 0.001583682 0.003370534 0.001819093 0.002871921 -0.003479906 -0.001333166 0.004434024 0.000294696 0.000580509 0.060385310 0.012034675 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1132.04832609324 -1132.04830076442 0.000025328824 -1132.04830257630 -0.000001811887 -1132.04840645988 -0.000103883573 -1132.04841659360 -0.000010133720 -1132.04840794111 0.000008652482 -1132.04841762215 -0.000009681034 -1132.04841804128 -0.000000419131 -1132.04841804261 -0.000000001331 -1132.04841804313 -0.000000000517 -1132.04841804318 -0.000000000054 -1132.04841804320 -0.000000000024 -1132.04841804 12 1.126206781379e+03 -7.391068569041e+03 2.754255382834e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322010 IEndB= 322010 NGot= 939524096 MDV= 939318899 LenX= 939318899 LenY= 939218602 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.744619 -18.739846 -14.042526 -10.002927 -9.986598 -9.963715 -9.949550 -9.926232 -9.919649 -9.915569 -9.914041 -9.913787 -9.913550 -9.913390 -9.913199 -9.909939 -9.909099 -9.908380 -9.907052 -9.906774 -9.906158 -9.905958 -9.905243 -9.903110 -9.899002 -9.895349 -9.890514 -0.957828 -0.938899 -0.860921 -0.784876 -0.778901 -0.775891 -0.733009 -0.702256 -0.690846 -0.683221 -0.681830 -0.674867 -0.673639 -0.637337 -0.625515 -0.591584 -0.577689 -0.555058 -0.549025 -0.545982 -0.541118 -0.535833 -0.512565 -0.486403 -0.478250 -0.463258 -0.453044 -0.441123 -0.430927 -0.421606 -0.413587 -0.410690 -0.404955 -0.399023 -0.393553 -0.390355 -0.386858 -0.383902 -0.377875 -0.376476 -0.373080 -0.371332 -0.360331 -0.358705 -0.353294 -0.346197 -0.339088 -0.333236 -0.329510 -0.321463 -0.318914 -0.315175 -0.313309 -0.306830 -0.305850 -0.303767 -0.299413 -0.298781 -0.292051 -0.237357 -0.234023 -0.227776 -0.227211 -0.225019 -0.222223 -0.216022 -0.207689 -0.194218 -0.076493 -0.068183 -0.044564 -0.042601 -0.038305 -0.035581 -0.017270 -0.006159 0.069460 0.080340 0.082424 0.088978 0.093018 0.097009 0.097797 0.102543 0.106848 0.113340 0.117880 0.124461 0.128664 0.131976 0.133910 0.135488 0.137163 0.141478 0.144869 0.147503 0.150025 0.151772 0.154535 0.163989 0.164579 0.169657 0.176260 0.181647 0.188016 0.194400 0.198790 0.203104 0.208614 0.214930 0.217837 0.221847 0.224876 0.231969 0.237832 0.248449 0.255586 0.259195 0.259791 0.265272 0.269068 0.274121 0.276799 0.282461 0.284494 0.287840 0.288856 0.296760 0.300665 0.308763 0.315991 0.321175 0.325379 0.328756 0.333395 0.339879 0.346970 0.348150 0.350566 0.352411 0.356231 0.362597 0.365578 0.367200 0.368090 0.372063 0.378164 0.380879 0.383200 0.385335 0.391383 0.397790 0.400644 0.406820 0.409340 0.411684 0.416297 0.417031 0.420269 0.421862 0.427904 0.429873 0.434315 0.440889 0.446371 0.451418 0.458537 0.466089 0.479125 0.486310 0.487325 0.490262 0.496568 0.503311 0.513237 0.520735 0.534462 0.541309 0.544036 0.552554 0.569129 0.575175 0.583237 0.588536 0.592079 0.602833 0.615668 0.620131 0.623102 0.625407 0.630927 0.635090 0.643029 0.650222 0.654777 0.669052 0.678597 0.697329 0.704391 0.716565 0.720444 0.728233 0.737177 0.765425 0.770744 0.804047 0.807288 0.832364 0.856137 0.890149 0.900621 0.903161 0.906884 0.914009 0.915037 0.921221 0.930951 0.937009 0.946702 0.962467 0.969763 0.980085 0.991516 0.994777 1.005060 1.014260 1.018098 1.029794 1.048090 1.063475 1.075487 1.080051 1.099985 1.103409 1.110337 1.123324 1.136986 1.142943 1.163521 1.166800 1.178921 1.188866 1.196099 1.204143 1.214983 1.249716 1.258364 1.287630 1.290552 1.297970 1.331384 1.353058 1.386847 1.395324 1.420694 1.460373 1.494972 1.513555 1.534344 1.593419 1.805248 1.825178 22.298241 22.321952 22.351115 22.504474 22.515652 22.537536 22.550046 22.557666 22.557804 22.566519 22.602209 22.609094 22.621479 22.639618 22.656443 22.665956 22.675970 22.683494 22.688534 22.696524 22.702135 22.777650 22.781708 22.786038 31.543865 41.593939 41.608835 29.116166 29.116552 22.045901 15.955608 15.955491 15.960143 15.956718 15.953406 15.955224 15.956039 15.953623 15.953293 15.955061 15.955658 15.955124 15.955881 15.955042 15.956064 15.956086 15.954478 15.955884 15.955824 15.955459 15.954114 15.953873 15.954946 15.955435 2.346954 2.631115 2.077705 1.502699 1.505630 1.509038 1.497135 1.637328 1.629311 1.621142 1.621673 1.605846 1.612104 1.590728 1.422819 1.571776 1.619323 1.452853 1.450117 1.470488 1.505659 1.545224 1.443915 1.199578 1.200401 1.021887 1.308588 1.364458 1.407307 1.263236 1.309979 1.373032 1.366263 1.355614 1.380000 1.335386 1.194180 1.286407 1.408883 1.269129 1.231934 1.234561 1.322740 1.744014 1.552927 1.172938 1.285158 1.239111 1.244225 1.180213 1.222358 1.371541 1.344372 1.479070 1.424125 1.425811 1.408654 1.527340 1.646224 1.422472 1.149845 1.196769 1.258053 1.176980 1.365609 1.827865 2.233859 2.292621 1.845981 1.713393 1.384266 1.360077 1.410766 1.394737 1.724196 1.942647 1.170742 1.819629 1.386986 1.274165 1.314303 1.701983 1.630784 1.362170 1.338347 1.164612 1.407447 1.176785 1.214683 1.137402 1.136611 1.191694 1.195653 1.250621 1.346670 1.271543 1.288094 1.296899 1.326242 1.416860 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.13252 0.85913 0.97181 0.88049 1.14356 1.06051 1.16815 0.38897 0.26517 0.34634 1.13250 0.85916 0.96674 0.89350 1.18601 1.06134 1.13023 0.34477 0.34125 0.36516 1.15925 0.83096 0.81649 0.75680 0.94344 1.09070 1.02399 0.10253 0.29803 0.17564 1.17447 0.81389 0.73583 0.50823 0.74467 0.89439 0.88452 0.01418 -0.02326 0.02744 1.17426 0.81411 0.72619 0.72690 0.91489 0.87521 0.86868 0.18662 0.10522 0.17114 1.17423 0.81423 0.72323 0.71393 0.93197 0.88094 0.90262 0.22484 0.14879 0.20222 1.17422 0.81418 0.72180 0.73386 0.91344 0.89865 0.90582 0.20628 0.17363 0.20875 1.17469 0.81358 0.79142 0.43678 0.79254 0.80464 0.82972 0.14150 0.08800 0.05834 1.17449 0.81391 0.78911 0.27669 0.91230 0.78592 0.80116 0.01573 0.12932 0.08897 1.17441 0.81397 0.75751 0.38444 0.80226 0.88483 0.89167 0.11238 -0.12534 -0.14179 1.17436 0.81385 0.75299 0.45976 0.89114 0.91687 0.79615 -0.09894 -0.22041 0.18835 1.17434 0.81386 0.75071 0.47449 0.87954 0.92776 0.80117 -0.05400 -0.22863 0.21932 1.17437 0.81408 0.74855 0.56007 0.80323 0.91847 0.89556 0.22789 0.05501 0.19607 1.17437 0.81397 0.75055 0.57682 0.79648 0.92618 0.89612 0.23755 0.06423 0.18677 1.17440 0.81395 0.75643 0.56147 0.94036 0.90873 0.75892 0.13637 0.08308 0.20278 1.17441 0.81399 0.75432 0.55687 0.89864 0.94954 0.75476 0.05632 0.21249 0.21764 1.17438 0.81391 0.75399 0.56085 0.91080 0.93910 0.76333 0.04186 0.15067 0.21363 1.17440 0.81398 0.75461 0.56365 0.91916 0.93441 0.75090 0.07726 0.17232 0.21514 1.17442 0.81415 0.75510 0.52923 0.79220 0.91708 0.89311 0.21672 0.03449 0.09985 1.17442 0.81412 0.75524 0.53567 0.78699 0.91869 0.89617 0.20527 0.03135 0.14034 1.17441 0.81410 0.75338 0.53285 0.89898 0.93851 0.76973 -0.01895 0.16973 0.22692 1.17441 0.81415 0.75432 0.52676 0.91934 0.91576 0.77177 0.14096 -0.02130 0.23395 1.17442 0.81417 0.75482 0.53695 0.78949 0.93608 0.87735 0.18855 0.14328 0.02532 1.17443 0.81415 0.75688 0.53517 0.91360 0.92071 0.76286 0.10036 0.01940 0.23325 1.17441 0.81412 0.75437 0.53129 0.90826 0.93309 0.76505 0.06109 0.09294 0.22561 1.17441 0.81414 0.75491 0.52893 0.90839 0.93289 0.76509 0.02528 0.09245 0.23313 1.17444 0.81415 0.75748 0.53192 0.92764 0.91148 0.75808 0.14957 -0.03311 0.23560 0.51280 0.25217 0.50962 0.22466 0.50871 0.25740 0.51100 0.28070 0.51080 0.23857 0.50917 0.25169 0.51212 0.27598 0.50911 0.20733 0.51628 0.25603 0.50617 0.16520 0.51311 0.22240 0.51348 0.22998 0.51453 0.21298 0.51275 0.22683 0.51625 0.25815 0.51565 0.24987 0.51598 0.25638 0.51589 0.25566 0.51585 0.25513 0.51594 0.25519 0.51550 0.25077 0.51565 0.25342 0.51557 0.25255 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 O O N C C 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 -0.216647 -0.280649 -0.197821 0.225650 -0.563234 -0.716991 -0.750621 0.068783 0.212393 0.445653 0.325882 0.241449 -0.393304 -0.423047 -0.336490 -0.388989 -0.322507 -0.375844 -0.226347 -0.258234 -0.259662 -0.230116 -0.240429 -0.230814 -0.260228 -0.229637 -0.227250 0.235034 0.265723 0.233891 0.208301 0.250636 0.239149 0.211899 0.283554 0.227694 0.328632 0.264493 0.256532 0.272497 0.260417 0.225592 0.234477 0.227647 0.228447 0.229021 0.228869 0.233735 0.230930 0.231882 0.00000 5.18516367e-01 -7.95314982e-02 -1.50855914e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3179 -0.2021 -3.8344 4.0596 -137.3397 -144.5754 -158.9465 3.7171 -0.1816 -1.0424 9.6142 2.3785 -11.9927 3.7171 -0.1816 -1.0424 5.4046 34.5619 -24.8306 13.5283 -25.0656 55.9835 19.6287 24.6144 16.6137 -5.3117 -7038.6519 -4414.9744 -1911.2457 -971.2458 284.8588 -847.9688 772.0579 286.1800 881.8640 -1972.2426 -1608.1770 -1130.2521 153.0606 23.2878 -287.5678 0 -1132.048418 4.403E-9 2.875E-5 7.1479104,1.7683559,-8.9162662,2.7635458,-0.1350095,-0.7749745 C01 [X(C24H23N1O2)] 0.5185164 -0.0795315 -1.5085591 @ -0.000017914 0.000009515 -0.000011759 0.000026768 -0.000102054 0.000032219 0.000044728 0.000025903 -0.000077953 -0.000034068 -0.000003751 0.000018688 0.000032064 0.000022518 0.000001579 0.000006452 0.000020710 -0.000021146 0.000008167 -0.000053526 -0.000000996 0.000041096 0.000120113 0.000003454 -0.000073651 0.000131964 0.000028428 -0.000019830 -0.000034529 0.000019108 0.000002043 -0.000040996 -0.000016981 0.000026316 -0.000112461 -0.000027036 -0.000015240 -0.000068546 0.000006377 0.000008099 -0.000018162 0.000021998 -0.000029216 -0.000045333 0.000017809 0.000023965 0.000028280 0.000021083 -0.000004972 0.000039679 -0.000011553 -0.000040604 0.000027881 -0.000014473 -0.000000139 0.000042133 0.000019535 -0.000015232 -0.000020316 0.000033807 0.000027122 -0.000013941 -0.000008684 -0.000036392 -0.000008701 -0.000001549 0.000024334 0.000029782 -0.000040321 -0.000003275 0.000013115 0.000003338 -0.000024199 0.000039553 -0.000008036 0.000020769 -0.000005692 0.000020542 0.000007204 -0.000029239 -0.000004674 0.000010082 -0.000008010 0.000006391 0.000003293 -0.000000109 0.000041281 -0.000017597 -0.000001775 -0.000007176 0.000018432 0.000007898 -0.000014292 0.000010355 0.000005436 -0.000022641 -0.000011793 -0.000004590 0.000015292 0.000004771 0.000008729 -0.000009633 -0.000000940 0.000007856 -0.000006626 0.000008008 0.000001628 -0.000015648 0.000003708 0.000005259 0.000003683 -0.000022039 0.000001954 0.000030962 0.000006074 0.000007521 -0.000002690 -0.000012217 0.000010207 -0.000027808 0.000007540 -0.000018661 -0.000000209 0.000006926 0.000001761 -0.000011251 -0.000002223 0.000004694 0.000005448 -0.000004869 -0.000010110 0.000003332 -0.000007734 0.000003404 0.000003308 0.000002917 0.000010308 0.000002180 -0.000010695 -0.000010531 0.000003940 0.000006674 0.000001200 -0.000002256 0.000007164 -0.000011312 -0.000006774 0.000009768 -0.000006657 0.000008384 334.26229999999975 AuxInfo=1/0/N:6,7,23,24,27,19,20,21,22,25,26,13,14,15,16,17,18,5,10,11,12,8,9,4,3,1,2/E:(1,2)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,26.1,27.1/rA:50O1O1NCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s1s4;s2s3;s5;s8;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s19s20;s21s22;s17;s18;s25s26;s5;s5;s6;s6;s6;s7;s7;s7;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000290054 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C24H23NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.26229999999975 0 1 AuxInfo=1/0/N:6,7,23,24,27,19,20,21,22,25,26,13,14,15,16,17,18,5,10,11,12,8,9,4,3,1,2/E:(1,2)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,26.1,27.1/rA:50O1O1NCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s1s4;s2s3;s5;s8;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s19s20;s21s22;s17;s18;s25s26;s5;s5;s6;s6;s6;s7;s7;s7;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23444.inp" -scrdir="/scratch/" chk=000290054-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 000290054 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 16 16 14 12 12 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 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 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 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000307 0.000062 0.085623 0.024519 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.807501e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2378.5579890503 316 740 316 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.26229999999975 AuxInfo=1/0/N:6,7,23,24,27,19,20,21,22,25,26,13,14,15,16,17,18,5,10,11,12,8,9,4,3,1,2/E:(1,2)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,26.1,27.1/rA:50O1O1NCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s1s4;s2s3;s5;s8;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s19s20;s21s22;s17;s18;s25s26;s5;s5;s6;s6;s6;s7;s7;s7;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.041791 0.000000 2.856317 2.307280 0.000000 2.434530 2.654392 1.514059 0.000000 3.976143 3.674117 1.475315 2.593129 0.000000 3.793838 3.039993 2.487573 1.547961 3.374770 0.000000 2.927218 4.162969 2.546702 1.554004 2.935471 2.523182 0.000000 1.266198 2.489222 2.481218 1.576867 3.788247 2.654516 2.468283 0.000000 3.145016 1.283338 1.389916 2.440858 2.528160 3.085282 3.784192 2.809935 0.000000 4.113837 4.697339 2.555218 3.463461 1.533117 4.583234 3.279275 4.346840 3.565339 0.000000 2.398338 3.132505 3.804188 2.691643 5.159421 3.086012 3.487898 1.506033 3.899171 5.827283 0.000000 4.340264 2.407628 2.527225 3.863928 3.008844 4.431275 5.062091 4.244895 1.505363 3.870449 5.334471 0.000000 5.472592 6.033094 3.843024 4.686426 2.537106 5.633032 4.251791 5.694190 4.850225 1.417975 7.149228 4.953829 0.000000 3.404916 4.711315 2.950586 3.667570 2.582941 5.074124 3.456698 4.031977 3.761326 1.416233 5.517776 4.142509 2.445038 0.000000 3.596958 3.094850 4.343101 3.376335 5.749632 3.173576 4.454076 2.583150 4.135798 6.682485 1.419135 5.483362 7.999856 6.552031 0.000000 2.910425 4.470289 4.951027 3.753744 6.202252 4.254872 4.079250 2.493883 5.175706 6.629620 1.421829 6.585597 7.902266 6.125296 2.449741 0.000000 4.765672 3.614834 3.156788 4.617214 3.142778 5.448118 5.516003 4.988215 2.580733 3.468819 6.255143 1.419289 4.362864 3.629127 6.627441 7.371322 0.000000 5.439347 2.886057 3.683644 4.852055 4.205239 5.064237 6.196106 5.185452 2.491931 5.216311 6.016352 1.420410 6.207822 5.561989 5.840432 7.343179 2.448859 0.000000 6.136451 7.123348 5.012035 5.773151 3.846518 6.861601 5.157037 6.578752 5.972691 2.458535 8.043454 6.013614 1.412109 2.829060 9.027387 8.631045 5.205754 7.308399 0.000000 4.391777 6.045302 4.364311 4.980316 3.874730 6.409882 4.521057 5.206022 5.127955 2.452550 6.635139 5.365510 2.817910 1.414576 7.773495 7.039660 4.608349 6.769533 2.443548 0.000000 4.767761 4.409886 5.749411 4.709856 7.141418 4.357071 5.629075 3.861822 5.516923 8.059718 2.452546 6.813877 9.366030 7.884058 1.411414 2.819712 7.982267 7.045632 10.370571 9.054832 0.000000 4.280860 5.467986 6.221590 4.985842 7.509203 5.192748 5.333847 3.806585 6.336660 8.015694 2.460222 7.732042 9.281247 7.535608 2.831275 1.410708 8.613917 8.337259 10.026783 8.436342 2.446177 0.000000 5.687812 7.132429 5.226089 5.899814 4.374472 7.200008 5.275284 6.376831 6.091850 2.842365 7.823464 6.191551 2.448760 2.455568 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6.252268 6.849450 6.614218 7.282859 2.565896 3.702939 1.786180 0.000000 4.130219 2.496328 2.707708 2.204445 3.743348 1.100238 3.498692 2.984002 2.787156 5.093291 3.245689 4.022050 6.196786 5.575300 2.919681 4.577781 5.231466 4.379902 7.473003 6.966153 4.095719 5.400808 7.809924 5.205157 6.426680 5.752031 6.649522 3.644539 4.094673 1.788850 1.791308 0.000000 3.252879 4.704670 3.481345 2.171658 4.017228 2.763181 1.105120 2.668318 4.581184 4.359435 3.233315 5.962175 5.275819 4.414697 4.225837 3.542550 6.516034 7.016584 6.095300 5.364668 5.203715 4.660774 6.138529 5.386584 7.919664 8.332985 8.733146 3.742521 5.062347 2.572586 3.084788 3.785458 0.000000 3.958972 4.779776 2.874218 2.214884 2.768450 2.743637 1.104005 3.468910 4.219140 3.163630 4.457704 5.347337 3.834375 3.732608 5.263233 5.103270 5.740812 6.449010 4.827928 4.744362 6.428627 6.292732 5.222382 6.875932 7.069809 7.649632 7.923362 2.199497 3.787945 3.092640 2.474805 3.760595 1.778646 0.000000 2.631288 4.496067 2.802674 2.209117 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2.810618 3.518542 6.433990 2.172556 4.761289 7.735158 6.461497 1.091874 3.435629 6.019587 4.948611 8.858332 7.771404 2.179739 3.921755 8.878413 3.444448 7.170988 6.302365 7.298733 5.524156 5.724036 2.835475 3.866993 2.239855 4.572716 5.263468 5.229746 7.999039 5.634675 0.000000 2.663268 4.929016 5.036818 3.899627 6.147079 4.698940 3.889056 2.656728 5.428572 6.321199 2.173466 6.796526 7.537492 5.663286 3.436620 1.095495 7.392865 7.717307 8.113034 6.407993 3.914773 2.182389 7.614191 3.443097 8.733473 9.013091 9.470738 6.382768 7.063227 4.332331 5.601854 5.181820 3.360357 4.946963 3.836164 8.203342 4.804140 4.331576 0.000000 4.326135 3.932922 2.984187 4.383071 2.787005 5.449941 5.017841 4.737058 2.829547 2.661815 6.128672 2.187824 3.577152 2.627280 6.725936 7.111008 1.094303 3.445866 4.277504 3.520952 8.103791 8.430160 4.256772 8.871865 2.169724 3.922403 3.437571 3.875481 2.512748 6.432511 5.605727 5.446677 6.044409 5.256587 4.675517 4.157114 2.634302 6.267728 6.977664 0.000000 5.531855 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8.248543 6.222699 7.304982 7.129401 3.938155 8.718687 7.186966 3.442581 3.448713 9.880319 9.038881 6.228402 8.541655 2.182413 2.182046 11.153531 10.417355 1.095790 11.401435 6.868475 9.015116 8.270006 5.926101 5.892609 8.897312 8.151031 8.878048 7.013608 6.184039 5.300726 4.346775 4.355177 9.877348 8.320050 5.166076 9.333384 2.515946 2.515855 12.052349 10.815239 0.000000 6.119898 6.452864 7.639110 6.451292 8.996987 6.215119 7.037302 5.440283 7.528947 9.742414 3.936801 8.853562 11.027272 9.405201 3.445728 3.440096 9.932556 9.152956 11.904820 10.420388 2.182038 2.181395 11.631290 1.095949 11.137392 10.453327 11.381554 9.071770 9.668822 5.465017 7.197340 6.146467 6.363081 7.884132 7.517295 11.447920 8.476295 4.350146 4.351079 9.944759 8.483516 12.907772 10.372637 2.512381 2.514817 12.455822 0.000000 6.658745 5.710272 5.249507 6.724303 4.903848 7.577464 7.455800 7.063171 4.747189 4.808962 8.348292 3.443088 5.230741 4.896303 8.743679 9.390127 2.171926 3.916520 5.690663 5.385190 10.071869 10.642760 5.763606 10.955075 1.095417 3.440386 2.180031 5.870930 4.190131 8.621655 7.643484 7.361018 8.497344 7.586550 7.146348 5.572714 5.032195 8.129017 9.319795 2.487868 5.010398 6.320369 5.827890 10.520160 11.477504 6.436397 11.989032 0.000000 7.529280 4.927405 5.823566 7.008992 6.146580 7.081423 8.345398 7.316902 4.664786 7.068864 8.038632 3.447764 7.861167 7.450914 7.691046 9.360632 3.923969 2.173425 8.884366 8.525179 8.753175 10.255118 9.188931 9.986620 3.439894 1.095465 2.181328 6.825004 5.315550 8.035754 7.263938 6.290772 9.173645 8.526960 8.565997 7.869625 7.146487 6.731373 9.785330 5.017783 2.514868 9.605564 9.009736 8.742269 11.279330 10.101499 10.843028 4.348265 0.000000 7.974863 6.100640 6.341150 7.770969 6.256150 8.237535 8.834111 8.106340 5.437142 6.681568 9.141462 3.936070 7.202873 6.956978 9.151924 10.349183 3.444376 3.440608 7.918871 7.697254 10.360023 11.436219 8.150351 11.445492 2.180452 2.182276 1.095723 7.094508 5.344948 9.284223 8.322710 7.703824 9.812485 8.959535 8.777441 7.305180 6.895838 8.330492 10.525681 4.340070 4.352244 8.517067 8.150445 10.557076 12.377735 8.896329 12.393481 2.513940 2.515272 0.000000 C24H23NO2 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 0 334.26229999999975 AuxInfo=1/0/N:6,7,23,24,27,19,20,21,22,25,26,13,14,15,16,17,18,5,10,11,12,8,9,4,3,1,2/E:(1,2)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,26.1,27.1/rA:50O1O1NCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s1s4;s2s3;s5;s8;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s19s20;s21s22;s17;s18;s25s26;s5;s5;s6;s6;s6;s7;s7;s7;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2609485 0.1371983 0.1019336 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= 111321 LenC2= 18620 LenP2D= 57525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 9.24D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1131.57582941103 -1131.50397961845 0.071849792586 -1131.83945608305 -0.335476464608 -1131.91758634111 -0.078130258052 -1132.02728657622 -0.109700235109 -1132.04428151770 -0.016994941487 -1132.04806718827 -0.003785670565 -1132.04846801428 -0.000400826017 -1132.04854020845 -0.000072194169 -1132.04840162910 0.000138579358 -1132.04841535844 -0.000013729340 -1132.04841043173 0.000004926706 -1132.04841678373 -0.000006351998 -1132.04841695315 -0.000000169420 -1132.04841696192 -0.000000008770 -1132.04841696227 -0.000000000347 -1132.04841696235 -0.000000000084 -1132.04841696237 -0.000000000020 -1132.04841696 18 1.126206673780e+03 -7.391068140149e+03 2.754255060357e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322534 IEndB= 322534 NGot= 939524096 MDV= 939318375 LenX= 939318375 LenY= 939218078 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523276 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= 740000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.10D-14 1.00D-09 XBig12= 5.87D+02 7.45D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.10D-14 1.00D-09 XBig12= 1.82D+02 3.19D+00. 150 vectors produced by pass 2 Test12= 2.10D-14 1.00D-09 XBig12= 5.97D-01 5.37D-02. 150 vectors produced by pass 3 Test12= 2.10D-14 1.00D-09 XBig12= 2.05D-04 8.71D-04. 102 vectors produced by pass 4 Test12= 2.10D-14 1.00D-09 XBig12= 3.58D-08 1.18D-05. 7 vectors produced by pass 5 Test12= 2.10D-14 1.00D-09 XBig12= 3.73D-12 1.42D-07. 3 vectors produced by pass 6 Test12= 2.10D-14 1.00D-09 XBig12= 2.20D-15 2.90D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 712 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 270.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 342.790 -10.270 279.615 -5.017 23.049 188.679 580.652 -53.341 521.803 -12.111 79.126 382.155 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10693.100S 2018-04-12T21:39:25.000+02:00 -18.74462 -18.73985 -14.04252 -10.00293 -9.98660 -9.96371 -9.94955 -9.92625 -9.91965 -9.91558 -9.91405 -9.91377 -9.91356 -9.91340 -9.91322 -9.90994 -9.90910 -9.90838 -9.90705 -9.90677 -9.90616 -9.90596 -9.90524 -9.90310 -9.89900 -9.89535 -9.89051 -0.95783 -0.93890 -0.86092 -0.78489 -0.77891 -0.77589 -0.73301 -0.70226 -0.69085 -0.68322 -0.68184 -0.67487 -0.67364 -0.63734 -0.62552 -0.59159 -0.57769 -0.55506 -0.54903 -0.54598 -0.54112 -0.53583 -0.51256 -0.48641 -0.47826 -0.46326 -0.45305 -0.44113 -0.43093 -0.42161 -0.41359 -0.41069 -0.40495 -0.39903 -0.39355 -0.39036 -0.38686 -0.38391 -0.37788 -0.37648 -0.37308 -0.37133 -0.36033 -0.35870 -0.35329 -0.34620 -0.33909 -0.33324 -0.32952 -0.32146 -0.31891 -0.31518 -0.31331 -0.30683 -0.30585 -0.30377 -0.29941 -0.29878 -0.29205 -0.23736 -0.23403 -0.22778 -0.22721 -0.22502 -0.22222 -0.21602 -0.20769 -0.19422 -0.07650 -0.06819 -0.04458 -0.04260 -0.03830 -0.03558 -0.01727 -0.00616 0.06946 0.08033 0.08241 0.08896 0.09302 0.09699 0.09779 0.10254 0.10684 0.11334 0.11788 0.12445 0.12866 0.13197 0.13390 0.13548 0.13716 0.14148 0.14487 0.14750 0.15002 0.15176 0.15452 0.16399 0.16458 0.16966 0.17627 0.18166 0.18802 0.19441 0.19878 0.20310 0.20861 0.21491 0.21782 0.22185 0.22488 0.23196 0.23783 0.24843 0.25557 0.25920 0.25979 0.26526 0.26907 0.27412 0.27677 0.28246 0.28448 0.28783 0.28885 0.29672 0.30066 0.30878 0.31598 0.32116 0.32536 0.32874 0.33336 0.33986 0.34694 0.34814 0.35055 0.35240 0.35623 0.36259 0.36556 0.36718 0.36808 0.37205 0.37815 0.38087 0.38318 0.38530 0.39138 0.39777 0.40060 0.40679 0.40934 0.41166 0.41628 0.41702 0.42025 0.42186 0.42790 0.42988 0.43432 0.44089 0.44639 0.45142 0.45855 0.46608 0.47914 0.48630 0.48734 0.49026 0.49657 0.50332 0.51326 0.52071 0.53444 0.54133 0.54405 0.55258 0.56915 0.57515 0.58325 0.58852 0.59206 0.60280 0.61568 0.62015 0.62311 0.62542 0.63095 0.63512 0.64300 0.65021 0.65477 0.66904 0.67858 0.69735 0.70438 0.71659 0.72046 0.72823 0.73718 0.76542 0.77075 0.80406 0.80728 0.83237 0.85615 0.89015 0.90062 0.90315 0.90689 0.91401 0.91502 0.92123 0.93096 0.93701 0.94669 0.96247 0.96973 0.98008 0.99151 0.99475 1.00506 1.01427 1.01809 1.02978 1.04807 1.06346 1.07548 1.08006 1.10000 1.10340 1.11032 1.12332 1.13699 1.14293 1.16354 1.16679 1.17893 1.18882 1.19609 1.20414 1.21497 1.24973 1.25836 1.28763 1.29055 1.29796 1.33137 1.35306 1.38683 1.39531 1.42069 1.46036 1.49496 1.51356 1.53433 1.59343 1.80526 1.82519 22.29823 22.32195 22.35111 22.50447 22.51565 22.53754 22.55004 22.55766 22.55780 22.56652 22.60220 22.60909 22.62148 22.63962 22.65644 22.66595 22.67597 22.68348 22.68854 22.69653 22.70213 22.77764 22.78171 22.78604 31.54387 41.59394 41.60883 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 O O N C C 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 -0.216593 -0.280620 -0.197830 0.225585 -0.563550 -0.716891 -0.750393 0.068463 0.212452 0.445846 0.326336 0.241347 -0.393426 -0.423206 -0.336662 -0.389070 -0.322517 -0.375801 -0.226297 -0.258248 -0.259681 -0.230096 -0.240464 -0.230828 -0.260156 -0.229634 -0.227193 0.235092 0.265814 0.233837 0.208290 0.250599 0.239116 0.211847 0.283521 0.227754 0.328646 0.264483 0.256579 0.272484 0.260464 0.225593 0.234481 0.227645 0.228429 0.229052 0.228876 0.233704 0.230949 0.231874 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 N C C C C C C C C C C C C C C C C C C C C C C C C -0.216593 -0.280620 -0.197830 0.225585 -0.062643 -0.024165 -0.015909 0.068463 0.212452 0.445846 0.326336 0.241347 -0.165671 -0.094561 -0.072180 -0.132491 -0.050033 -0.115337 -0.000705 -0.023767 -0.032036 -0.001667 -0.011412 -0.001952 -0.026452 0.001315 0.004681 0.00000 6.96780677e-01 -2.44919655e-01 1.41617472e+00 3.42790166e+02 -1.02702425e+01 2.79614694e+02 -5.01733547e+00 2.30488076e+01 1.88679253e+02 -4.4942 -2.6397 -0.0006 -0.0005 0.0004 5.8760 28.8673 31.2781 36.0164 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.7440 31.1849 36.0067 42.1692 50.3782 56.4670 72.8692 104.2271 105.2897 128.1439 145.3201 183.2052 192.8620 205.7355 209.0486 218.4831 232.0587 248.2913 264.8771 288.8632 311.8728 336.9533 355.4663 372.1304 384.7620 400.9765 404.2915 405.1869 409.2065 447.5148 455.5430 467.9055 521.3523 568.7277 582.1515 603.6891 614.1830 614.4868 616.3224 651.0242 679.3258 695.6006 700.5018 705.0227 707.5692 710.9625 738.4127 752.3107 783.8949 786.4278 793.4616 805.3564 856.9187 860.0304 865.9618 909.7026 923.0145 929.1424 936.6418 942.4441 952.5645 980.0913 981.0260 985.8724 986.5596 989.4157 989.8622 990.7192 999.0216 1002.8823 1003.7970 1022.1839 1028.4764 1030.3528 1032.1948 1083.8943 1085.5889 1086.7497 1108.3280 1143.3365 1168.9951 1172.1112 1173.0644 1174.1130 1187.7853 1191.4887 1193.2302 1196.2107 1197.2143 1227.8923 1248.1994 1266.2150 1307.9711 1313.5566 1323.8638 1348.0817 1375.9613 1376.9426 1379.1761 1382.5818 1392.1086 1396.1852 1429.6419 1431.9811 1441.2747 1452.3679 1458.9989 1465.3975 1473.6141 1480.9766 1484.8729 1487.0752 1494.3042 1513.2348 1554.6516 1584.8369 1588.4775 1594.3000 1606.7571 1610.5300 1614.9845 2980.3817 2988.9447 2995.9971 3034.3347 3076.8327 3082.5322 3107.4918 3115.7092 3119.4471 3124.7025 3126.2837 3128.4757 3129.9913 3135.7476 3139.3144 3143.5194 3148.9629 3151.2730 3160.2785 3161.6262 3162.5250 3169.7732 3190.6336 4.0668 5.0498 4.4978 4.4634 4.6852 4.8008 4.4812 4.2732 5.7597 5.8794 5.6841 3.8284 3.6734 4.6312 3.5675 1.3804 3.3159 2.1225 3.8941 1.4221 3.8759 3.7749 2.5821 5.8505 4.8324 3.3602 2.9313 2.8757 2.8772 3.1812 3.4334 3.4068 4.2753 4.7497 5.2410 3.7724 6.4281 6.4190 6.3703 6.5804 5.1644 4.3852 3.2061 1.7647 2.6024 1.8672 1.3345 4.3728 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