Gaussian 09 GINC-KIMIK2062 CBGUSER 000062247 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 340.1544999999998 0 1 AuxInfo=1/0/N:20,25,22,21,24,23,18,17,19,16,14,12,11,13,15,10,8,7,9,5,6,3,2,4,1/rA:55OOOOOOOOOOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s3s11;s4s11;s1s12;s1s5s13;s6s14;s2;s3;s4;s5;s7s17;s8s18;s6;s9s19;s10s23;s11;s12;s13;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26891.inp" -scrdir="/scratch/" chk=000062247.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000062247 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 16 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 23 23 23 24 24 25 25 14 15 11 17 12 18 13 19 15 20 16 23 21 52 22 53 24 54 25 55 12 13 26 14 27 15 28 16 29 30 31 32 21 33 34 22 35 36 24 37 38 39 40 41 42 43 44 45 25 46 47 48 49 50 51 1.4318 1.4273 1.4276 1.4188 1.4268 1.419 1.4242 1.4203 1.4278 1.4188 1.416 1.423 1.4224 0.9724 1.4224 0.9724 1.4225 0.9724 1.4225 0.9725 1.5309 1.533 1.0926 1.5385 1.0947 1.5297 1.1 1.5252 1.0984 1.0988 1.097 1.0973 1.5165 1.0959 1.0933 1.5166 1.0959 1.093 1.5166 1.0957 1.094 1.0943 1.0944 1.0934 1.0939 1.0946 1.0946 1.0938 1.5165 1.0961 1.0955 1.0938 1.0946 1.0945 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A99 A100 14 11 12 13 15 16 21 22 24 25 2 2 2 12 12 13 3 3 3 11 11 14 4 4 4 11 11 15 1 1 1 12 12 16 1 1 1 5 5 13 6 6 6 14 14 31 2 2 2 21 21 33 3 3 3 22 22 35 4 4 4 24 24 37 5 5 5 39 39 40 7 7 7 17 17 42 8 8 8 18 18 44 6 6 6 25 25 46 9 9 9 19 19 48 10 10 10 23 23 50 1 2 3 4 5 6 7 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 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 15 17 18 19 20 23 52 53 54 55 12 13 26 13 26 26 11 14 27 14 27 27 11 15 28 15 28 28 12 16 29 16 29 29 5 13 30 13 30 30 14 31 32 31 32 32 21 33 34 33 34 34 22 35 36 35 36 36 24 37 38 37 38 38 39 40 41 40 41 41 17 42 43 42 43 43 18 44 45 44 45 45 25 46 47 46 47 47 19 48 49 48 49 49 23 50 51 50 51 51 113.2171 111.292 111.3287 111.4422 111.2961 111.7364 107.0311 107.03 107.0281 107.0225 109.5001 110.6687 107.6438 110.7573 111.1662 107.0404 108.9604 109.2723 108.6974 111.1845 111.8243 106.8353 110.0752 109.5102 109.4106 111.8256 108.9329 107.0138 110.5758 107.291 108.7276 112.2878 109.1715 108.7013 109.6027 110.1136 110.0969 107.837 109.3057 109.8466 108.5765 110.6783 109.9743 111.1244 109.4101 107.0648 109.0419 109.9174 110.9851 109.1867 108.5885 109.0883 109.0407 109.8447 111.1351 109.2541 108.4726 109.06 109.0443 110.0067 110.371 109.4763 108.5442 109.3724 110.9003 110.6037 108.2692 110.2014 108.4505 108.331 109.0443 108.9273 107.7815 110.8697 110.6175 109.5288 109.0471 107.7794 108.9388 110.6067 110.8696 109.5279 109.0468 108.8916 109.8022 109.7484 109.9229 109.4108 109.0422 108.9101 107.7952 110.8469 110.6243 109.5511 109.04 107.8001 108.8987 110.6316 110.8236 109.5758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 14 14 14 17 17 17 11 11 11 18 18 18 12 12 12 19 19 19 13 13 13 20 20 20 15 15 15 23 23 23 16 16 16 52 52 52 53 53 53 54 54 54 55 55 55 2 2 2 13 13 13 26 26 26 2 2 2 12 12 12 26 26 26 3 3 3 11 11 11 27 27 27 4 4 4 11 11 11 28 28 28 1 1 1 12 12 12 29 29 29 2 2 2 33 33 33 34 34 34 3 3 3 35 35 35 36 36 36 4 4 4 37 37 37 38 38 38 6 6 6 46 46 46 47 47 47 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 14 14 14 15 15 15 11 11 11 17 17 17 12 12 12 18 18 18 13 13 13 19 19 19 15 15 15 20 20 20 16 16 16 23 23 23 21 21 21 22 22 22 24 24 24 25 25 25 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 12 16 29 5 13 30 12 13 26 21 33 34 11 14 27 22 35 36 11 15 28 24 37 38 1 13 30 39 40 41 14 31 32 25 46 47 17 42 43 18 44 45 19 48 49 23 50 51 3 14 27 3 14 27 3 14 27 4 15 28 4 15 28 4 15 28 1 16 29 1 16 29 1 16 29 1 5 30 1 5 30 1 5 30 6 31 32 6 31 32 6 31 32 7 42 43 7 42 43 7 42 43 8 44 45 8 44 45 8 44 45 9 48 49 9 48 49 9 48 49 10 50 51 10 50 51 10 50 51 61.4604 -175.7788 -58.3841 -179.9246 -61.4546 59.8099 -80.0052 157.6217 40.9645 179.0401 -61.3001 59.4651 -79.9969 158.3408 42.0938 179.0301 -61.2722 59.5068 -80.0054 156.6664 39.667 179.033 -60.8967 59.8845 -80.1237 160.0039 40.6228 58.9622 -63.6169 177.8321 179.9965 57.7724 -60.3216 179.0358 59.3029 -60.4696 179.9324 -58.9508 59.8059 179.911 59.7971 -58.9637 179.961 -58.9619 59.8195 179.9246 59.7726 -59.0349 166.1011 -73.4057 45.9216 -71.5787 48.9144 168.2417 47.2904 167.7836 -72.8891 -49.816 72.1486 -169.7782 -171.4517 -49.4871 68.586 67.2135 -170.8218 -52.7487 66.1305 -53.6697 -174.292 -54.1784 -173.9786 65.3991 -176.4431 63.7567 -56.8656 176.9957 -63.4552 55.5818 54.7072 174.2563 -66.7066 -64.5058 55.0432 174.0803 177.8326 -60.2151 57.7989 -60.4727 61.4797 179.4936 60.4207 -177.627 -59.613 -60.8776 179.1984 57.4849 179.011 59.087 -62.6265 60.1723 -59.7517 178.5348 -60.876 57.4793 179.1841 179.0614 -62.5834 59.1215 60.2855 178.6408 -59.6544 -60.871 179.2417 57.5109 178.7321 58.8448 -62.886 59.4084 -60.4789 177.7903 -60.8761 57.515 179.2664 58.3253 176.7163 -61.5323 178.7034 -62.9055 58.8459 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 330 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 55 55 55 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= 22155 NPrTT= 111300 LenC2= 18757 LenP2D= 56075. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 1.36D-03 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 48 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00161 0.00256 0.00335 0.00412 0.00443 0.00522 0.00574 0.00591 0.00744 0.00784 0.00851 0.00954 0.01107 0.01293 0.01304 0.01362 0.01431 0.01465 0.01491 0.01620 0.01767 0.03047 0.03416 0.04360 0.04685 0.04939 0.05111 0.05217 0.05245 0.05329 0.05443 0.05508 0.05562 0.05597 0.05657 0.05765 0.05786 0.05897 0.05931 0.05952 0.05992 0.06015 0.06046 0.06129 0.06165 0.06215 0.06355 0.06434 0.06967 0.07055 0.07333 0.08031 0.08301 0.09261 0.10174 0.10705 0.10862 0.10987 0.11036 0.11054 0.11093 0.11215 0.11312 0.11463 0.11702 0.11796 0.12139 0.12989 0.13416 0.13513 0.13573 0.13603 0.13681 0.13970 0.14225 0.14370 0.14540 0.15548 0.16000 0.16007 0.16140 0.16348 0.16700 0.17185 0.17250 0.18570 0.18968 0.19707 0.20398 0.21696 0.21998 0.22032 0.22209 0.22415 0.22561 0.23462 0.23907 0.24287 0.25042 0.25233 0.26497 0.26898 0.28039 0.29181 0.29438 0.30006 0.30166 0.30830 0.31044 0.31234 0.32877 0.33382 0.33681 0.33800 0.33857 0.33902 0.34022 0.34059 0.34074 0.34129 0.34195 0.34237 0.34279 0.34291 0.34303 0.34320 0.34337 0.34362 0.34386 0.34403 0.34432 0.34475 0.34516 0.34589 0.34682 0.34912 0.35552 0.36265 0.38262 0.39027 0.40317 0.41200 0.41637 0.42046 0.42128 0.42256 0.42626 0.42681 0.42850 0.43438 0.43919 0.45032 0.49506 0.51293 0.52659 0.52833 0.53053 0.55859 RFO step: Lambda=-4.00058496D-08. 1 2 3 0.00141960 0.00000153 0.00000000 0.00000104 0.00000004 0.00000004 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 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-0.00026 -0.00032 -0.00030 -0.00037 -0.00044 -0.00042 -0.00023 -0.00029 -0.00028 0.00012 0.00011 0.00015 0.00025 0.00024 0.00028 -0.00003 -0.00004 0.00001 0.00023 0.00023 0.00021 0.00003 0.00003 0.00001 0.00008 0.00008 0.00006 0.00005 0.00003 0.00024 0.00020 0.00018 0.00039 0.00016 0.00014 0.00035 0.00007 0.00012 0.00010 0.00005 0.00010 0.00008 0.00004 0.00009 0.00007 -0.00051 -0.00057 -0.00057 -0.00046 -0.00052 -0.00052 -0.00053 -0.00059 -0.00059 0.00002 0.00004 -0.00002 0.00011 0.00013 0.00007 0.00017 0.00019 0.00012 0.00008 0.00007 0.00012 0.00004 0.00004 0.00008 0.00006 0.00006 0.00010 0.00023 0.00016 0.00024 0.00022 0.00015 0.00024 0.00028 0.00021 0.00030 2.78618 2.81305 2.78406 2.80605 2.77713 2.77505 2.77101 2.76984 2.69343 2.77792 2.77815 2.78108 2.77613 1.87641 2.78594 1.86975 2.78528 1.87023 2.76837 1.87622 2.92764 2.92485 2.09392 2.91218 2.09601 2.90059 2.09505 2.88898 2.09929 2.10756 2.09233 2.09667 2.88420 2.08737 2.09861 2.88241 2.09553 2.09450 2.87375 2.10066 2.09761 2.08737 2.09722 2.08008 2.08474 2.09863 2.09581 2.10087 2.88879 2.09999 2.10140 2.10037 2.09610 2.09898 2.08436 1.96931 2.00008 2.00612 1.98243 1.98111 1.96537 1.85016 1.91300 1.91218 1.85809 1.83974 1.93940 1.92617 1.93493 1.92231 1.90101 1.93473 1.89307 1.93046 1.91220 1.90080 1.89206 1.92148 1.88448 1.95114 1.93623 1.89106 1.87947 1.93946 1.83505 1.92159 1.97789 1.86855 1.92193 1.86867 1.91079 1.89382 1.89198 1.95744 1.93951 1.86636 1.92968 1.92745 1.91088 1.91532 1.91361 1.83408 1.92653 1.89886 1.96405 1.92878 1.90962 1.92749 1.88307 1.94570 1.90237 1.91060 1.89366 1.88062 1.91349 1.93733 1.91505 1.91531 1.90197 1.93423 1.93409 1.84512 1.91217 1.92345 1.91392 1.94450 1.84978 1.93206 1.92384 1.91029 1.90235 1.88326 1.94066 1.92864 1.90278 1.90173 1.90614 1.84573 1.91549 1.92685 1.92626 1.94504 1.90395 1.87949 1.92815 1.94664 1.90431 1.89918 1.90534 1.93762 1.93682 1.85022 1.90816 1.92793 1.90233 1.04507 -3.09181 -1.02213 -3.08315 -1.03562 1.08386 -2.58044 1.60548 -0.50528 3.06573 -1.09568 0.99989 -1.39628 2.78683 0.71399 2.19289 -2.01273 0.06482 -1.71031 2.45674 0.39251 3.03458 -1.16519 0.93701 -1.21087 3.01247 0.86460 1.13774 -0.98904 -3.06151 3.08401 1.00498 -1.11605 3.04099 0.96328 -1.13602 0.81302 2.90585 -1.31703 3.05548 0.96961 -1.15015 2.95354 -1.25153 0.87094 0.85555 -1.27034 2.94978 3.02972 -1.16481 0.90200 -1.15327 0.93539 3.00220 0.95198 3.04064 -1.17573 -1.00071 1.08419 -3.13934 -3.04057 -0.95566 1.10399 1.12479 -3.07349 -1.01384 1.14130 -0.92048 -3.04297 -0.97272 -3.03450 1.12619 -3.04495 1.17646 -0.94604 3.08601 -1.16434 0.99433 0.97907 3.01191 -1.11261 -1.08761 0.94523 3.10390 3.07339 -1.11864 0.98245 -1.08838 1.00278 3.10387 1.00393 3.09509 -1.08701 -1.04484 -3.09332 1.09774 3.14124 1.09277 -0.99936 1.00072 -1.04776 -3.13989 -1.31736 0.79234 2.87123 2.90002 -1.27347 0.80542 0.83127 2.94097 -1.26333 -1.31900 2.87090 0.79358 2.88177 0.78848 -1.28884 0.79241 -1.30088 2.90499 -1.07309 1.06945 -3.12044 0.99749 3.14002 -1.04986 3.11581 -1.02483 1.06846 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000008 0.008245 0.001420 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.389563e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 23 23 23 24 24 25 25 14 15 11 17 12 18 13 19 15 20 16 23 21 52 22 53 24 54 25 55 12 13 26 14 27 15 28 16 29 30 31 32 21 33 34 22 35 36 24 37 38 39 40 41 42 43 44 45 25 46 47 48 49 50 51 1.4744 1.4885 1.4732 1.4849 1.4695 1.4685 1.4663 1.4657 1.4254 1.47 1.4701 1.4717 1.469 0.9929 1.4743 0.9894 1.4739 0.9897 1.4649 0.9928 1.5492 1.5478 1.1081 1.5411 1.1092 1.535 1.1087 1.5288 1.1109 1.1153 1.1072 1.1095 1.5263 1.1046 1.1105 1.5253 1.1089 1.1084 1.5207 1.1116 1.11 1.1046 1.1098 1.1007 1.1032 1.1106 1.1091 1.1117 1.5287 1.1113 1.112 1.1115 1.1092 1.1107 1.103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A99 A100 14 11 12 13 15 16 21 22 24 25 2 2 2 12 12 13 3 3 3 11 11 14 4 4 4 11 11 15 1 1 1 12 12 16 1 1 1 5 5 13 6 6 6 14 14 31 2 2 2 21 21 33 3 3 3 22 22 35 4 4 4 24 24 37 5 5 5 39 39 40 7 7 7 17 17 42 8 8 8 18 18 44 6 6 6 25 25 46 9 9 9 19 19 48 10 10 10 23 23 50 1 2 3 4 5 6 7 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 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 15 17 18 19 20 23 52 53 54 55 12 13 26 13 26 26 11 14 27 14 27 27 11 15 28 15 28 28 12 16 29 16 29 29 5 13 30 13 30 30 14 31 32 31 32 32 21 33 34 33 34 34 22 35 36 35 36 36 24 37 38 37 38 38 39 40 41 40 41 41 17 42 43 42 43 43 18 44 45 44 45 45 25 46 47 46 47 47 19 48 49 48 49 49 23 50 51 50 51 51 112.8465 114.5993 114.9494 113.5814 113.5092 112.6095 106.0002 109.6047 109.5602 106.4716 105.4182 111.1257 110.3625 110.8513 110.1311 108.9242 110.8365 108.4744 110.6115 109.5634 108.9102 108.4039 110.1017 107.9686 111.7898 110.938 108.3487 107.6845 111.1245 105.1402 110.0983 113.3233 107.0621 110.117 107.0652 109.4923 108.5119 108.3969 112.1484 111.1226 106.9324 110.5596 110.4371 109.4889 109.7394 109.641 105.0835 110.3831 108.7969 112.5362 110.5138 109.4061 110.4317 107.8976 111.4774 109.0001 109.4678 108.5014 107.7493 109.6332 111.0028 109.7262 109.7393 108.9747 110.8239 110.8155 105.7177 109.5594 110.2049 109.6595 111.4108 105.98 110.7014 110.231 109.4531 108.9941 107.9022 111.1907 110.5005 109.0221 108.9618 109.2159 105.7548 109.7497 110.4029 110.3654 111.4406 109.0875 107.6857 110.4737 111.5335 109.1116 108.8133 109.1693 111.0193 110.9748 106.0117 109.3284 110.4585 108.9937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 15 15 14 14 14 17 17 17 11 11 11 18 18 18 12 12 12 19 19 19 13 13 13 20 20 20 15 15 15 23 23 23 16 16 16 52 52 52 53 53 53 54 54 54 55 55 55 2 2 2 13 13 13 26 26 26 2 2 2 12 12 12 26 26 26 3 3 3 11 11 11 27 27 27 4 4 4 11 11 11 28 28 28 1 1 1 12 12 12 29 29 29 2 2 2 33 33 33 34 34 34 3 3 3 35 35 35 36 36 36 4 4 4 37 37 37 38 38 38 6 6 6 46 46 46 47 47 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 14 14 14 15 15 15 11 11 11 17 17 17 12 12 12 18 18 18 13 13 13 19 19 19 15 15 15 20 20 20 16 16 16 23 23 23 21 21 21 22 22 22 24 24 24 25 25 25 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 12 16 29 5 13 30 12 13 26 21 33 34 11 14 27 22 35 36 11 15 28 24 37 38 1 13 30 39 40 41 14 31 32 25 46 47 17 42 43 18 44 45 19 48 49 23 50 51 3 14 27 3 14 27 3 14 27 4 15 28 4 15 28 4 15 28 1 16 29 1 16 29 1 16 29 1 5 30 1 5 30 1 5 30 6 31 32 6 31 32 6 31 32 7 42 43 7 42 43 7 42 43 8 44 45 8 44 45 8 44 45 9 48 49 9 48 49 9 48 49 10 50 51 10 50 51 10 50 59.846 -177.1811 -58.5991 -176.614 -59.3002 62.1428 -147.8613 91.98 -28.9684 175.6019 -62.8242 57.2349 -80.0577 159.6173 40.8477 125.6988 -115.2625 3.7769 -97.8858 140.8662 22.5996 173.8886 -66.7407 53.7067 -69.3757 172.5935 49.5409 65.2137 -56.6425 -175.3862 176.7987 57.6779 -63.8471 174.29 55.2462 -65.0353 46.57 166.4813 -75.4754 175.0422 55.5312 -65.9231 169.214 -71.7162 49.8931 49.0505 -72.7555 169.0388 173.6048 -66.7203 51.6984 -66.056 53.6189 172.0375 54.5577 174.2326 -67.3488 -57.3434 62.1134 -179.8799 -174.2259 -54.7692 63.2376 64.4472 -176.0961 -58.0893 65.3785 -52.7527 -174.3613 -55.7348 -173.8661 64.5254 -174.4673 67.4015 -54.2071 176.8121 -66.7136 56.957 56.0853 172.5596 -63.7698 -62.3242 54.1501 177.8207 176.0883 -64.1002 56.2845 -62.3621 57.4494 177.8341 57.5188 177.3303 -62.285 -59.836 -177.2014 62.9282 180.0062 62.6408 -57.2295 57.3671 -59.9983 -179.8687 -75.4804 45.3951 164.5103 166.1527 -72.9718 46.1434 47.6188 168.4943 -72.3905 -75.5778 164.4861 45.4618 165.1107 45.1746 -73.8497 45.3981 -74.538 166.4377 -61.4963 61.266 -178.8019 57.1393 179.9016 -60.1663 178.507 -58.7308 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.1544999999998 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0.38111 1.10115 0.46872 0.14620 0.20716 0.03586 0.09156 0.41728 0.25445 -0.50532 0.22355 0.12279 0.16188 0.02828 -0.00576 0.02414 0.14265 0.09433 -0.20587 -0.10750 -0.13830 -0.03023 -0.11796 -0.05220 -0.04524 0.07066 -0.11619 0.00388 -0.00998 -0.00609 -0.07030 0.02347 0.07637 0.07130 0.15609 -0.05832 0.08267 -0.10945 -0.11753 0.24947 -0.06503 -0.15108 -0.22393 0.03386 0.10492 0.10778 -0.13300 -0.23914 -0.08587 -0.07947 -0.04244 0.00819 -0.00379 0.01318 0.00673 -0.02522 0.17577 -0.06542 0.02411 0.01834 -0.00825 -0.01697 -0.03804 0.03054 -0.00952 -0.00791 -0.00135 -0.01485 -0.01283 -0.02021 -0.00405 0.00529 0.01095 -0.01700 -0.00278 -0.00231 -0.00068 -0.04342 -0.00050 0.00062 0.00876 -0.00866 -0.00240 -0.00158 -0.00043 -0.00300 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 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 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 -1.7374 0.0673 -5.7828 6.0385 -110.6633 -132.5439 -131.8909 8.8807 5.4577 3.0278 14.3694 -7.5112 -6.8582 8.8807 5.4577 3.0278 -2.6989 54.1059 21.7786 -7.3317 13.1125 -63.2448 0.6543 -22.3829 -71.2533 8.8147 -5124.4731 -2072.3744 -2322.3697 -18.1707 81.5482 88.7006 171.4035 104.8324 67.3634 -1644.5657 -1663.8154 -800.5622 -118.8640 67.3702 33.5007 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.1544999999998 AuxInfo=1/0/N:20,25,22,21,24,23,18,17,19,16,14,12,11,13,15,10,8,7,9,5,6,3,2,4,1/rA:55OOOOOOOOOOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s3s11;s4s11;s1s12;s1s5s13;s6s14;s2;s3;s4;s5;s7s17;s8s18;s6;s9s19;s10s23;s11;s12;s13;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2409279 0.1220469 0.1165257 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= 291 291 292 292 292 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 22155 NPrTT= 111300 LenC2= 18736 LenP2D= 56093. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 1.67D-03 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 292 293 295 295 295 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1339.56835569664 -1339.62579680907 -0.057441112430 -1339.98912704600 -0.363330236936 -1340.00311210342 -0.013985057415 -1340.00824952630 -0.005137422883 -1340.00843365697 -0.000184130668 -1340.00844851052 -0.000014853553 -1340.00847681592 -0.000028305402 -1340.00847937279 -0.000002556865 -1340.00847903832 0.000000334464 -1340.00847956805 -0.000000529724 -1340.00847957042 -0.000000002370 -1340.00847957079 -0.000000000372 -1340.00847957085 -0.000000000063 -1340.00847957 14 1.336059991012e+03 -8.345316041903e+03 3.069953639330e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310680 IEndB= 310680 NGot= 402653184 MDV= 402455555 LenX= 402455555 LenY= 402359014 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. -6.83555912e-01 2.64584778e-02 -2.27511866e+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 51 52 53 54 55 8 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009862142 -0.025189870 0.017490763 0.009126594 0.008690390 0.025444978 -0.005361117 -0.023382988 0.013438844 0.008889516 0.011874574 0.020806370 0.000210903 -0.009775348 -0.023244291 0.005666056 0.020548498 -0.021852276 -0.024594360 -0.004997872 0.018127515 0.029241406 -0.001892480 0.009076870 -0.014978961 0.026387178 -0.008598300 0.007500300 0.019934937 0.021094750 -0.003685859 -0.008071211 0.004178013 -0.003876574 0.008308372 0.010484698 -0.007214591 -0.002570958 0.004907152 -0.007908591 0.005600171 -0.009998612 0.025821169 0.005282762 -0.007138845 0.012772374 -0.010808744 0.011862769 -0.001890053 0.019519533 -0.006050218 -0.002946129 -0.014069751 -0.014894071 0.016412912 0.003429270 -0.007478603 -0.000516358 -0.001507987 0.021287588 0.012887933 -0.004652229 -0.003922470 -0.011766003 0.005385431 0.002584793 -0.011900754 0.006849436 -0.002213934 -0.001106394 -0.011436822 0.007727435 0.004136381 -0.010036134 -0.005256069 0.000476013 -0.006192340 -0.012851768 -0.004183691 0.009842975 -0.004173985 -0.006304182 -0.007876363 -0.002206168 -0.000482361 0.010251699 -0.002894301 -0.001138480 0.012411757 0.002159420 0.004069048 -0.009190239 -0.003717670 0.000592790 0.001193941 0.011027410 0.006001539 -0.001738084 -0.010548281 -0.011280435 -0.001240179 -0.005423982 -0.008448573 0.006377374 -0.006296835 0.008816031 0.005015498 -0.007081417 0.001644641 -0.011723963 -0.002160882 -0.002985301 0.000608974 -0.012217029 -0.008042204 0.001146899 0.004765457 0.001809739 0.010305148 0.003648755 0.003850561 -0.004761252 0.001332926 0.001596196 0.000463726 -0.015568724 0.013724218 -0.002977447 -0.003911012 -0.014279738 0.002387471 0.002466935 -0.006702072 0.006615182 -0.012399796 -0.006410732 -0.001313087 0.010083463 -0.004439743 -0.011869084 -0.002524540 0.003883970 -0.013019941 -0.007846436 0.002670272 -0.010996989 0.009165070 0.003543051 -0.009380088 -0.011387839 -0.009244081 -0.012581186 -0.000295537 -0.002512547 0.014852298 0.007583336 0.003857411 -0.016478136 -0.001588030 0.012239568 0.011871711 0.000271506 -0.007378563 0.014575566 -0.005274896 0.029241406 0.010541930 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1340.07812055256 -1340.07818919610 -0.000068643533 -1340.07807892731 0.000110268782 -1340.07807331639 0.000005610930 -1340.07808278733 -0.000009470948 -1340.07808273016 0.000000057173 -1340.07808281572 -0.000000085560 -1340.07808281690 -0.000000001181 -1340.07808281708 -0.000000000174 -1340.07808281720 -0.000000000124 -1340.07808282 10 1.333988405895e+03 -8.313790900557e+03 3.054843586547e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310680 IEndB= 310680 NGot= 402653184 MDV= 402455555 LenX= 402455555 LenY= 402359014 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.776282 -18.770059 -18.764683 -18.764019 -18.763820 -18.760744 -18.758343 -18.756933 -18.745701 -18.736184 -9.986899 -9.959085 -9.953595 -9.950963 -9.950494 -9.949864 -9.946213 -9.945673 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0.952532 0.955734 0.961574 0.975362 0.986569 0.989595 1.004541 1.011926 1.016273 1.032226 1.034356 1.040931 1.051405 1.055700 1.067058 1.072200 1.078971 1.084143 1.088798 1.096214 1.101867 1.109606 1.113663 1.120462 1.126318 1.135436 1.156318 1.168457 1.183254 1.205828 1.217991 1.228977 1.238910 1.252056 1.267350 1.281074 1.296075 1.301900 1.313222 1.343370 1.368333 1.402358 1.494664 1.524412 1.633183 1.640748 1.647861 1.667940 1.744704 1.762243 1.799357 1.815683 1.887784 1.923657 22.426799 22.462757 22.481188 22.492482 22.508408 22.536070 22.561870 22.573094 22.585617 22.594774 22.604013 22.617726 22.642096 22.674081 22.696454 41.454369 41.466938 41.487103 41.497848 41.525969 41.538548 41.552747 41.566826 41.601716 41.621353 29.119314 29.118370 29.117537 29.119371 29.117116 29.117927 29.116725 29.117162 29.119201 29.119270 15.959558 15.959737 15.958397 15.957563 15.959529 15.957346 15.958719 15.957172 15.958136 15.956595 15.959237 15.957655 15.958375 15.959209 15.957892 2.311741 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2.681973 2.778652 2.737613 2.736047 2.703025 2.818669 2.696417 2.746923 2.794600 2.878012 2.822668 3.008914 2.939440 2.995650 3.026240 2.935170 2.830886 2.985604 3.179102 3.139287 3.323677 2.892373 2.945784 3.166823 3.216577 3.219600 3.568060 4.659053 4.725351 4.653698 4.664531 5.278459 5.182889 5.019470 5.181587 5.496099 5.280851 57.410028 57.406733 57.406551 57.408621 57.406111 57.394163 57.403080 57.387722 57.391562 57.379391 57.388057 57.383861 57.389614 57.383926 57.393331 105.853932 105.853348 105.853063 105.852764 105.846803 105.844101 105.846075 105.843273 105.842278 105.839216 1.333988405895D+03 PT36222.300S Sat Jun 3 06:58:52 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13227 0.85941 0.93758 0.90157 0.98706 1.22208 1.24826 0.15735 0.36936 0.40910 1.13227 0.85941 0.93568 0.92895 1.34127 0.98493 1.12676 0.44136 0.17584 0.30178 1.13227 0.85941 0.93451 0.93105 1.35907 1.08504 1.01141 0.46358 0.28823 0.18192 1.13228 0.85940 0.93787 0.92456 1.00702 1.28053 1.16424 0.19857 0.40200 0.32623 1.13231 0.85939 0.94366 0.89558 1.24594 1.22091 0.97743 0.42023 0.40219 0.13500 1.13226 0.85948 0.93657 0.90206 0.97043 1.22537 1.26304 0.15207 0.39504 0.41574 1.13230 0.85953 0.94425 0.90469 1.23373 1.05034 1.17759 0.46018 0.27052 0.39642 1.13230 0.85953 0.94414 0.90441 1.14182 1.01293 1.30706 0.40466 0.22574 0.49818 1.13231 0.85952 0.94452 0.90431 1.09474 1.00171 1.36450 0.33878 0.25114 0.53777 1.13231 0.85951 0.94505 0.90497 1.25305 0.98250 1.22454 0.44868 0.21338 0.46217 1.17433 0.81384 0.73907 0.57241 0.90968 0.73480 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1.17434 0.81421 0.74849 0.59293 0.92775 0.72779 0.96574 0.16975 0.02897 0.20263 1.17433 0.81421 0.74820 0.59048 0.94746 0.75062 0.92376 0.18152 0.03495 0.17548 0.52832 0.25510 0.52047 0.23548 0.51342 0.23869 0.51664 0.22634 0.51974 0.27523 0.51723 0.25504 0.52115 0.26650 0.52032 0.30352 0.52244 0.28234 0.52004 0.29817 0.52282 0.28405 0.51939 0.29386 0.52338 0.29157 0.51780 0.25562 0.51958 0.27424 0.51869 0.25126 0.52317 0.30018 0.51925 0.26287 0.52061 0.27738 0.52289 0.29493 0.51868 0.28035 0.52038 0.30475 0.52326 0.29730 0.52026 0.27251 0.52107 0.28249 0.52262 0.29492 0.50155 0.15336 0.50109 0.15203 0.50248 0.15539 0.50184 0.15408 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O O O O O O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.224045 -0.228243 -0.246497 -0.232708 -0.232637 -0.252054 -0.429556 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41.55275 41.56683 41.60172 41.62135 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.77628 -18.77006 -18.76468 -18.76402 -18.76382 -18.76074 -18.75834 -18.75693 -18.74570 -18.73618 -9.98690 -9.95909 -9.95360 -9.95096 -9.95049 -9.94986 -9.94621 -9.94567 -9.94250 -9.94223 -9.94042 -9.94005 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5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 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 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13241 0.85929 0.94521 0.92133 0.95927 1.22926 1.21661 0.18592 0.39642 0.42000 1.13234 0.85943 0.93307 0.93957 1.20256 0.97587 1.23841 0.39884 0.23677 0.42510 1.13235 0.85940 0.93788 0.93374 1.35284 1.04247 1.02264 0.48608 0.28015 0.24129 1.13236 0.85936 0.93925 0.93975 0.98649 1.18833 1.24202 0.21870 0.38298 0.40267 1.13237 0.85936 0.94587 0.90540 1.23146 1.22709 0.96260 0.42379 0.40806 0.16039 1.13236 0.85944 0.93880 0.92086 0.95559 1.20892 1.25009 0.18896 0.42951 0.43239 1.13237 0.85950 0.94720 0.90623 0.95930 1.18085 1.29366 0.23232 0.42975 0.50940 1.13235 0.85953 0.94212 0.92221 0.96494 1.12692 1.34394 0.21887 0.42490 0.53644 1.13237 0.85950 0.94463 0.91961 1.14511 1.07360 1.21332 0.40776 0.30601 0.46055 1.13236 0.85950 0.94760 0.90576 1.08064 1.05148 1.30249 0.31406 0.33936 0.51139 1.17444 0.81386 0.74029 0.60327 0.89798 0.70404 0.94832 0.02363 -0.03673 0.25385 1.17444 0.81390 0.74113 0.60129 0.90847 0.72809 0.91266 0.08698 0.01325 0.10345 1.17439 0.81391 0.74404 0.55338 0.73717 0.93792 0.89262 -0.02835 0.12558 0.03461 1.17440 0.81393 0.74139 0.57293 0.81982 0.91342 0.82768 -0.00102 0.15562 0.06189 1.17455 0.81389 0.75745 0.55707 0.70731 0.89782 0.87579 0.04810 0.16564 0.05103 1.17440 0.81407 0.74433 0.64363 0.79687 0.90335 0.88938 0.05380 0.16918 0.15283 1.17442 0.81412 0.74938 0.61672 0.87454 0.84569 0.86609 0.16721 0.01516 0.13310 1.17441 0.81415 0.74928 0.59682 0.93364 0.93272 0.72531 0.14996 0.11013 0.06359 1.17440 0.81414 0.74781 0.60389 0.83460 0.86895 0.88992 0.04151 0.11821 0.13941 1.17436 0.81429 0.74879 0.66807 0.97270 0.95393 0.70355 0.20873 0.19033 0.06973 1.17440 0.81423 0.74426 0.60801 0.74302 0.89601 0.94967 0.07447 0.12069 0.20901 1.17443 0.81425 0.74883 0.59994 0.73476 0.89061 0.95539 0.04878 0.13860 0.19229 1.17443 0.81419 0.74939 0.58928 0.71990 0.91709 0.94716 0.01402 0.14193 0.16357 1.17442 0.81422 0.74610 0.61310 0.91932 0.80363 0.86126 0.15634 0.09766 0.14396 1.17440 0.81424 0.74424 0.60579 0.94719 0.73141 0.91097 0.18675 0.05938 0.14807 0.51313 0.21315 0.51133 0.25199 0.50830 0.24693 0.51202 0.25118 0.51190 0.27929 0.51024 0.25550 0.51403 0.27135 0.50570 0.22771 0.51347 0.29029 0.51370 0.27964 0.51174 0.27687 0.51253 0.29547 0.51076 0.27138 0.51144 0.25073 0.51260 0.28629 0.51459 0.25724 0.51501 0.27901 0.51283 0.29070 0.51131 0.27223 0.51311 0.29715 0.51210 0.28068 0.51245 0.29979 0.51400 0.30027 0.51082 0.27552 0.51238 0.28994 0.51484 0.27725 0.48312 0.17243 0.48925 0.15711 0.49020 0.16146 0.48215 0.16743 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O O O O O O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.265725 -0.341969 -0.288854 -0.291924 -0.256381 -0.316936 -0.450570 -0.472224 -0.462468 -0.444652 -0.122938 -0.083671 0.014733 -0.080063 -0.048646 -0.341847 -0.256437 -0.250022 -0.232852 -0.504497 -0.333760 -0.297895 -0.230951 -0.329997 -0.322429 0.273720 0.236688 0.244775 0.236797 0.208812 0.234259 0.214623 0.266594 0.196233 0.206665 0.211393 0.191996 0.217856 0.237838 0.201109 0.228170 0.205976 0.196469 0.216462 0.189735 0.207217 0.187753 0.185726 0.213655 0.197678 0.207908 0.344451 0.353649 0.348344 0.350425 0.00000 1.57073357e+00 -2.41122359e+00 -5.62965136e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9924 -6.1287 -1.4309 7.4531 -135.1747 -159.4281 -139.5121 19.6909 -0.8588 16.6117 9.5302 -14.7231 5.1929 19.6909 -0.8588 16.6117 273.5637 -162.1730 78.4045 92.7123 -99.0276 -33.1994 15.9644 -51.5599 -4.2858 5.8971 -7478.6686 -3272.6448 -2474.5527 923.7298 273.8422 221.0632 331.1271 448.3866 119.1879 -1863.8132 -1728.4530 -867.8639 -80.0183 38.2534 27.0099 0 -1340.0780828 4.548E-9 1.322E-5 7.0854922,-10.9462772,3.8607851,14.6396717,-0.638502,12.3504235 C01 [X(C15H30O10)] 1.5707336 -2.4112236 -0.5629651 @ -0.000045063 -0.000014592 -0.000009628 -0.000001841 0.000038351 0.000001897 -0.000023690 -0.000039380 0.000035333 0.000004247 0.000009514 0.000009509 -0.000008020 0.000016439 -0.000003220 0.000007031 0.000007323 0.000013146 -0.000000778 0.000008011 -0.000000865 -0.000013436 -0.000007039 0.000015974 -0.000000130 -0.000003509 0.000003929 -0.000017643 0.000033410 0.000007960 0.000003094 -0.000063305 -0.000002573 0.000008257 0.000043366 -0.000020250 -0.000025630 -0.000001542 0.000000568 0.000023973 -0.000005850 0.000012649 0.000063721 0.000005328 0.000004078 -0.000021922 0.000000554 -0.000004122 -0.000002750 0.000004581 0.000017041 -0.000005745 0.000017728 -0.000029787 0.000015806 0.000002692 -0.000022447 0.000000227 -0.000004493 -0.000007106 0.000017679 -0.000015149 -0.000010942 0.000014237 0.000011556 -0.000000724 -0.000008497 0.000001581 0.000003029 -0.000015032 -0.000003878 -0.000005917 0.000011145 -0.000025804 -0.000001642 0.000007546 0.000004523 -0.000003946 -0.000002782 -0.000005061 0.000001648 -0.000002134 0.000000086 -0.000005035 0.000003983 -0.000002319 -0.000002714 -0.000003684 -0.000003322 -0.000002644 0.000001138 0.000004108 0.000005851 0.000003785 0.000010336 -0.000001018 -0.000001341 0.000001739 -0.000007416 0.000000629 -0.000002746 -0.000002753 -0.000004163 0.000005894 0.000004663 -0.000002212 -0.000004222 0.000002029 0.000001672 -0.000005688 -0.000000063 0.000000874 -0.000008577 0.000010348 0.000001168 0.000003088 -0.000000787 0.000004255 0.000000017 -0.000000316 -0.000000838 -0.000000932 -0.000002210 0.000007069 -0.000005872 -0.000000727 -0.000003871 -0.000000761 -0.000001987 -0.000002577 0.000002382 0.000000831 -0.000003290 -0.000005315 0.000004728 0.000002537 0.000001517 -0.000001743 0.000002523 0.000001799 -0.000000321 0.000001926 -0.000007632 -0.000000243 0.000000953 -0.000004266 -0.000003426 -0.000001297 0.000006482 0.000003722 0.000003281 0.000010705 0.000004424 -0.000006423 -0.000003646 0.000001512 -0.000007259 0.000002441 -0.000003974 0.000003887 -0.000007713 -0.000007020 0.000015402 -0.000002938 0.000002695 340.1544999999998 AuxInfo=1/0/N:20,25,22,21,24,23,18,17,19,16,14,12,11,13,15,10,8,7,9,5,6,3,2,4,1/rA:55OOOOOOOOOOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s3s11;s4s11;s1s12;s1s5s13;s6s14;s2;s3;s4;s5;s7s17;s8s18;s6;s9s19;s10s23;s11;s12;s13;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000062247 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C15H30O10)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.1544999999998 0 1 AuxInfo=1/0/N:20,25,22,21,24,23,18,17,19,16,14,12,11,13,15,10,8,7,9,5,6,3,2,4,1/rA:55OOOOOOOOOOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s3s11;s4s11;s1s12;s1s5s13;s6s14;s2;s3;s4;s5;s7s17;s8s18;s6;s9s19;s10s23;s11;s12;s13;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29158.inp" -scrdir="/scratch/" chk=000062247-Freq.chk nprocshared=4 mem=3GB #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 000062247 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 16 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000222 0.000058 0.092533 0.023286 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.075945e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2584.8808790656 310 720 310 100 100 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 55 55 55 1.00e+00 60 F C15H30O10 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.1544999999998 AuxInfo=1/0/N:20,25,22,21,24,23,18,17,19,16,14,12,11,13,15,10,8,7,9,5,6,3,2,4,1/rA:55OOOOOOOOOOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s3s11;s4s11;s1s12;s1s5s13;s6s14;s2;s3;s4;s5;s7s17;s8s18;s6;s9s19;s10s23;s11;s12;s13;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2409279 0.1220469 0.1165258 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= 22155 NPrTT= 111300 LenC2= 18736 LenP2D= 56093. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 1.67D-03 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 292 292 292 294 295 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1339.70004334400 -1339.75281972610 -0.052776382102 -1340.05637766502 -0.303557938921 -1340.07218626261 -0.015808597584 -1340.07791633128 -0.005730068679 -1340.07804960580 -0.000133274516 -1340.07806950026 -0.000019894463 -1340.07813434301 -0.000064842744 -1340.07813615518 -0.000001812171 -1340.07813589187 0.000000263311 -1340.07813655999 -0.000000668122 -1340.07813657184 -0.000000011849 -1340.07813657226 -0.000000000422 -1340.07813657242 -0.000000000154 -1340.07813657245 -0.000000000035 -1340.07813657 15 1.333988280820e+03 -8.313790523572e+03 3.054843227114e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311200 IEndB= 311200 NGot= 402653184 MDV= 402455035 LenX= 402455035 LenY= 402358494 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 402652320 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= 730000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.10D-14 1.00D-09 XBig12= 1.76D+02 1.81D+00. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.10D-14 1.00D-09 XBig12= 3.84D+01 5.35D-01. 165 vectors produced by pass 2 Test12= 2.10D-14 1.00D-09 XBig12= 1.42D-01 2.86D-02. 165 vectors produced by pass 3 Test12= 2.10D-14 1.00D-09 XBig12= 5.65D-05 5.08D-04. 92 vectors produced by pass 4 Test12= 2.10D-14 1.00D-09 XBig12= 3.09D-09 4.64D-06. 3 vectors produced by pass 5 Test12= 2.10D-14 1.00D-09 XBig12= 2.33D-13 4.38D-08. 1 vectors produced by pass 6 Test12= 2.10D-14 1.00D-09 XBig12= 2.26D-16 1.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 756 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.731 1.018 189.723 7.881 1.291 183.844 316.657 0.582 301.566 10.044 2.049 279.884 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11190.500S Sat Jun 3 07:45:46 2017 -18.77630 -18.77006 -18.76471 -18.76400 -18.76383 -18.76075 -18.75834 -18.75694 -18.74570 -18.73619 -9.98690 -9.95909 -9.95360 -9.95097 -9.95049 -9.94987 -9.94621 -9.94567 -9.94250 -9.94223 -9.94042 -9.94005 -9.92952 -9.92806 -9.92453 -0.96595 -0.94616 -0.94125 -0.93779 -0.93287 -0.92724 -0.91862 -0.91103 -0.90546 -0.89908 -0.72730 -0.71576 -0.69020 -0.67890 -0.66571 -0.64916 -0.62908 -0.60379 -0.56973 -0.55852 -0.55621 -0.54520 -0.54173 -0.53191 -0.49945 -0.48153 -0.47032 -0.46525 -0.45920 -0.45432 -0.44601 -0.44514 -0.44104 -0.42835 -0.42394 -0.42167 -0.40999 -0.40721 -0.39646 -0.39114 -0.38640 -0.38257 -0.37778 -0.37437 -0.37156 -0.36770 -0.36340 -0.35814 -0.35663 -0.34750 -0.34672 -0.33949 -0.32942 -0.32608 -0.31503 -0.29919 -0.28862 -0.28336 -0.28092 -0.27129 -0.26902 -0.26664 -0.26388 -0.25880 -0.25546 -0.23559 -0.22633 -0.22155 -0.21575 -0.21367 -0.21303 -0.20803 -0.19813 -0.19718 -0.18430 0.01726 0.02506 0.02824 0.03304 0.05204 0.05544 0.06814 0.07867 0.08146 0.08822 0.09182 0.09551 0.10112 0.10460 0.10649 0.10756 0.11481 0.11631 0.12213 0.12604 0.12746 0.13549 0.13612 0.13768 0.14217 0.14457 0.14719 0.15415 0.15538 0.15829 0.16635 0.17094 0.17366 0.17508 0.17905 0.18008 0.18378 0.18504 0.18919 0.19094 0.19463 0.19548 0.19880 0.20319 0.20608 0.20804 0.21401 0.21708 0.22452 0.22796 0.23130 0.24220 0.24782 0.25358 0.25644 0.26870 0.27587 0.28511 0.28709 0.29551 0.30504 0.31074 0.31575 0.32110 0.32347 0.32561 0.32712 0.32955 0.33684 0.34193 0.34479 0.34741 0.35092 0.35736 0.36097 0.36960 0.37073 0.38232 0.39182 0.40889 0.41286 0.41539 0.42269 0.42655 0.43524 0.44561 0.45050 0.46357 0.47785 0.48517 0.50582 0.50763 0.51112 0.52903 0.53389 0.54689 0.57039 0.57566 0.61583 0.63916 0.65205 0.66140 0.66507 0.67992 0.69440 0.72541 0.72878 0.74478 0.74957 0.75882 0.78879 0.80460 0.81509 0.82749 0.83861 0.84687 0.85072 0.85777 0.86002 0.86201 0.86506 0.86985 0.88372 0.89365 0.89646 0.90436 0.90838 0.92335 0.93243 0.93737 0.94358 0.95255 0.95573 0.96157 0.97537 0.98656 0.98960 1.00454 1.01192 1.01627 1.03223 1.03435 1.04092 1.05139 1.05569 1.06706 1.07220 1.07896 1.08414 1.08879 1.09619 1.10186 1.10960 1.11365 1.12046 1.12631 1.13543 1.15632 1.16845 1.18324 1.20583 1.21799 1.22898 1.23890 1.25203 1.26736 1.28106 1.29607 1.30189 1.31323 1.34336 1.36832 1.40235 1.49467 1.52439 1.63317 1.64074 1.64785 1.66794 1.74470 1.76223 1.79937 1.81569 1.88777 1.92365 22.42680 22.46275 22.48119 22.49249 22.50841 22.53607 22.56187 22.57310 22.58562 22.59478 22.60401 22.61773 22.64210 22.67409 22.69646 41.45436 41.46695 41.48710 41.49784 41.52597 41.53854 41.55274 41.56681 41.60171 41.62134 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O O O O O O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.265695 -0.341949 -0.288756 -0.291748 -0.256400 -0.316962 -0.450556 -0.472195 -0.462428 -0.444639 -0.122490 -0.083801 0.014211 -0.080177 -0.048385 -0.341636 -0.256587 -0.250148 -0.233044 -0.504459 -0.333759 -0.297972 -0.230973 -0.330012 -0.322429 0.273633 0.236737 0.244848 0.236734 0.208744 0.234223 0.214612 0.266616 0.196248 0.206715 0.211369 0.192050 0.217918 0.237810 0.201102 0.228175 0.205962 0.196488 0.216495 0.189725 0.207202 0.187733 0.185730 0.213675 0.197677 0.207912 0.344459 0.353657 0.348322 0.350421 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 O O O O O O O O O O C C C C C C C C C C C C C C C -0.265695 -0.341949 -0.288756 -0.291748 -0.256400 -0.316962 -0.106097 -0.118538 -0.114106 -0.094218 0.151142 0.152936 0.259059 0.156557 0.160359 0.107199 0.206277 0.167936 0.176924 0.162628 0.068691 0.108248 0.163961 0.069392 0.083159 0.00000 1.69186563e+00 -2.22770460e+00 -8.78967939e-01 2.29730780e+02 1.01782541e+00 1.89722639e+02 7.88089012e+00 1.29084131e+00 1.83843572e+02 -6.3097 -5.9868 -0.0004 0.0002 0.0006 5.5941 18.1276 23.3218 27.3870 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.8567 23.2421 27.2548 30.0606 34.9497 39.6963 43.1385 49.1938 54.3461 65.7119 71.6321 74.8934 87.3859 98.2920 122.5513 133.9786 134.7774 143.7565 153.9520 162.0220 177.0838 184.1837 206.6723 212.2137 226.3440 232.6384 240.4183 245.8895 258.9441 287.7093 300.1710 309.8153 328.3480 332.3844 364.1270 390.0106 422.3105 456.2860 463.1387 465.5159 471.2558 479.1340 515.9617 540.6275 546.7128 563.5721 601.6304 630.7552 721.4609 806.0971 819.3858 825.6628 845.4910 848.5014 857.2817 862.1053 870.0153 871.9520 905.3045 921.9695 937.2544 947.6536 973.8501 982.0011 993.3138 1006.5158 1021.4160 1023.4704 1031.6884 1042.8016 1045.1017 1049.8072 1057.2421 1064.5094 1070.0034 1072.8703 1079.1301 1088.1361 1091.2251 1095.7729 1106.2852 1112.5280 1141.1658 1143.5307 1165.7106 1184.5349 1188.8852 1189.6588 1197.2748 1203.8130 1206.3869 1208.7588 1212.4738 1222.5863 1237.5857 1257.5694 1264.9388 1271.7381 1279.1775 1288.5274 1305.2462 1314.1911 1322.3886 1325.9755 1327.4550 1340.2868 1346.9375 1357.3120 1364.0362 1375.8550 1381.3358 1384.2101 1388.3012 1391.1608 1398.6496 1403.3926 1416.0251 1433.3972 1452.9443 1454.6387 1457.4682 1460.0694 1461.4890 1461.6312 1462.7106 1466.0640 1471.8536 1477.0782 1478.1595 2925.7425 2937.1531 2939.3535 2947.3906 2954.5879 2955.0348 2960.7582 2962.9502 2966.3304 2969.3022 2970.7431 2971.3858 2992.7573 2999.8903 3002.3975 3004.4871 3014.2501 3015.9521 3019.5168 3035.3449 3037.2831 3057.0237 3063.7346 3077.1892 3079.2612 3116.9148 3534.2855 3539.2106 3575.4216 3576.3744 5.6195 5.6540 5.2354 4.0055 4.1179 4.5159 3.3694 3.9439 3.7737 4.0262 4.4091 3.7159 3.3479 4.4986 4.0868 2.2000 2.9001 4.0400 2.3382 2.7288 3.3911 3.2924 1.6466 2.6753 2.9801 1.7413 1.3695 2.9280 3.3146 5.4035 3.5453 3.0923 4.0487 2.9927 3.4640 3.8905 3.0726 3.0483 1.2233 1.1622 2.5748 3.8821 3.3088 3.3070 3.0198 3.6595 3.3007 4.3547 3.9489 2.8996 2.8892 2.6815 2.9256 3.0654 2.3854 2.7062 2.8377 2.7664 3.3748 3.5644 5.3875 2.2267 2.8898 2.6775 3.3723 3.3115 3.7305 3.7280 2.9390 2.5258 2.7714 2.4759 2.7329 2.1184 4.2848 3.7912 2.0850 2.0171 3.0792 1.8164 2.1516 1.2774 2.4454 2.0885 1.6798 1.1863 1.1452 1.1670 1.3062 1.2338 1.2542 1.2196 1.1172 1.1216 1.4546 1.2254 1.1369 1.1360 1.3118 1.1366 1.2754 1.2045 1.2087 1.2203 1.2077 1.3207 1.2883 1.5585 1.3396 1.3201 1.2421 1.2502 1.3933 1.4106 1.5513 1.4990 1.5716 1.1989 1.0810 1.0521 1.0870 1.0823 1.0809 1.0875 1.0862 1.0841 1.0905 1.0742 1.0555 1.0832 1.0551 1.0566 1.0571 1.0422 1.0527 1.0674 1.0712 1.0591 1.0590 1.0772 1.0663 1.0841 1.1030 1.1016 1.0884 1.1027 1.0891 1.1007 1.1054 1.1051 1.0969 1.1005 1.0964 1.0960 1.1020 1.0651 1.0652 1.0665 1.0665 0.0011 0.0018 0.0023 0.0021 0.0030 0.0042 0.0037 0.0056 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