Gaussian 09 GINC-KIMIK2026 CBGUSER 000003095 EM64L-G09RevD.01 12-Apr-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 350.26169999999973 0 1 AuxInfo=1/0/N:23,12,13,28,27,25,22,26,14,15,20,7,18,5,6,9,17,11,24,21,16,8,19,10,4,1,3,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:55OOONCCCC3C3C3C3CCC3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s8;s10;s5;s6;s9;s11s14;s11;s16;s16;s17;s18;s2s19s20;s17;s18;s3s19;s22;s24s25;s2;s3;s5;s6;s7;s7;s4;s12;s12;s12;s13;s13;s13;s14;s15;s1;s20;s22;s23;s23;s23;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11454.inp" -scrdir="/scratch/" chk=000003095.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000003095 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 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 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 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 R56 R57 R58 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 22 22 23 23 23 24 25 25 26 27 27 27 28 28 28 10 42 21 27 24 28 5 6 33 7 12 29 8 13 30 9 31 32 9 10 14 11 15 16 34 35 36 37 38 39 15 40 41 17 18 19 22 20 23 21 24 21 43 25 44 45 46 47 26 26 48 49 50 51 52 53 54 55 1.3674 0.9694 1.3659 1.4245 1.3658 1.4247 1.4657 1.4731 1.0209 1.5342 1.5281 1.097 1.5172 1.5345 1.0981 1.5072 1.0973 1.0981 1.4062 1.4039 1.4021 1.3949 1.3921 1.4496 1.0954 1.096 1.0957 1.0956 1.096 1.0945 1.3942 1.0871 1.0875 1.4082 1.3986 1.4154 1.4043 1.3917 1.4963 1.4045 1.4045 1.3952 1.0876 1.3951 1.0868 1.0948 1.096 1.0947 1.3952 1.3917 1.0861 1.0868 1.0944 1.0935 1.095 1.0945 1.0935 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A101 A102 10 21 24 5 5 6 4 4 4 7 7 12 4 4 4 8 8 13 5 5 5 9 9 31 6 6 9 7 7 8 1 1 8 10 10 15 5 5 5 34 34 35 6 6 6 37 37 38 9 9 15 11 11 14 11 11 17 16 16 19 16 16 20 17 17 21 18 18 21 2 2 19 17 17 25 18 18 18 45 45 46 3 3 19 22 22 26 24 24 25 2 2 2 50 50 51 3 3 3 53 53 54 1 2 3 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 42 27 28 6 33 33 7 12 29 12 29 29 8 13 30 13 30 30 9 31 32 31 32 32 9 10 10 8 14 14 8 11 11 15 16 16 34 35 36 35 36 36 37 38 39 38 39 39 15 40 40 14 41 41 17 18 18 19 22 22 20 23 23 21 24 24 21 43 43 19 20 20 25 44 44 45 46 47 46 47 47 19 26 26 26 48 48 25 49 49 50 51 52 51 52 52 53 54 55 54 55 55 111.8723 116.9034 116.9065 112.5695 108.9194 108.9373 109.6603 109.3737 109.875 110.4847 109.8133 107.6058 113.4318 111.12 105.3771 111.5389 107.753 107.1744 112.6849 108.868 110.3605 109.4924 107.7639 107.5389 120.78 120.0662 119.1501 120.5254 119.6409 119.7574 120.0035 119.3318 120.6554 120.009 121.0242 118.9664 110.5859 111.7207 110.8647 107.8668 107.7212 107.9273 111.9879 110.665 111.9021 107.9661 107.1408 106.9363 120.4628 120.2759 119.2608 119.9613 121.0739 118.9636 121.5744 118.2619 120.1637 119.5322 121.1928 119.275 120.3064 121.6027 118.091 119.2694 119.2762 121.4544 120.053 120.5385 119.4084 122.6648 116.6599 120.6753 120.679 122.3789 116.942 110.9609 111.6537 110.9429 106.6792 109.7093 106.7181 122.6854 116.6387 120.676 120.0575 119.9655 119.977 120.0363 120.5005 119.4631 109.7711 108.3067 111.8103 108.5817 109.6155 108.6845 109.767 108.305 111.8061 108.5779 109.6193 108.6946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 42 42 27 27 21 21 21 28 28 24 24 24 6 6 6 33 33 33 5 5 5 33 33 33 4 4 4 12 12 12 29 29 29 4 4 4 7 7 7 29 29 29 4 4 13 13 30 30 4 4 4 8 8 8 30 30 30 5 5 31 31 32 32 6 6 10 10 6 6 9 9 7 7 8 8 1 1 8 8 10 10 16 16 10 10 15 15 9 9 40 40 11 11 18 18 11 11 17 17 16 16 22 22 16 16 19 19 16 16 23 23 16 16 16 20 20 20 17 17 24 24 17 17 21 21 18 18 43 43 17 17 44 44 3 3 19 19 22 22 48 48 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 25 25 25 25 10 10 21 21 27 27 27 24 24 28 28 28 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 20 20 20 20 23 23 23 23 23 23 21 21 21 21 24 24 24 24 21 21 21 21 25 25 25 25 26 26 26 26 26 26 26 26 8 11 19 20 50 51 52 19 26 53 54 55 7 12 29 7 12 29 8 13 30 8 13 30 9 31 32 9 31 32 9 31 32 34 35 36 34 35 36 34 35 36 9 10 9 10 9 10 37 38 39 37 38 39 37 38 39 8 14 8 14 8 14 7 14 7 14 1 11 1 11 15 40 15 40 15 16 15 16 14 41 14 41 17 18 17 18 11 41 11 41 19 22 19 22 20 23 20 23 21 24 21 24 25 44 25 44 21 43 21 43 45 46 47 45 46 47 2 20 2 20 3 26 3 26 2 19 2 19 26 48 26 48 25 49 25 49 24 49 24 49 -179.4364 1.6646 -89.9952 89.9849 -76.1075 165.4945 45.7687 -89.9894 90.0216 -76.1101 165.4999 45.7653 63.9092 -174.7882 -56.8806 -57.0202 64.2824 -177.81 -46.8427 79.7664 -164.4784 74.0765 -159.3145 -43.5593 -48.8003 -170.4719 71.7196 -169.4317 68.8967 -48.9118 72.0268 -49.6448 -167.4533 179.5105 -60.3303 60.096 -59.6872 60.4721 -179.1017 60.1916 -179.6492 -59.223 16.0348 -164.6707 -110.3531 68.9413 132.2799 -48.4257 -70.5353 49.9834 169.14 57.1088 177.6275 -63.2159 174.8248 -64.6565 54.5001 19.7305 -163.4539 141.0476 -42.1368 -102.2677 74.5479 -3.363 179.8251 177.3362 0.5243 1.7507 -179.3651 -178.9434 -0.0592 -177.6103 2.141 -0.77 178.9813 178.7219 -1.0379 -0.1697 -179.9296 -0.0704 -179.6862 179.6944 0.0786 89.7619 -90.24 -90.0004 89.9977 0.5418 -179.8343 -179.212 0.4118 -179.9983 -0.0024 0.0037 179.9996 179.9832 -0.0051 -0.0187 179.993 0.0084 -179.9986 -179.9876 0.0055 -179.9866 -0.0419 0.0092 179.954 0.0214 179.933 -179.9899 -0.0783 60.8251 179.692 -61.404 -119.1634 -0.2965 118.6075 179.9736 -0.0057 -0.0193 -179.9987 179.9996 -0.0118 -0.0074 179.9812 -179.9897 -0.0091 0.0977 -179.9218 -0.0179 179.9603 -179.9655 0.0127 179.9925 0.0747 0.0033 -179.9145 0.0116 179.9302 -179.9666 -0.048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 311 330 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= 24753 NPrTT= 125919 LenC2= 20327 LenP2D= 62250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 1.49D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 311 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00282 0.00368 0.00392 0.00450 0.00582 0.00950 0.01197 0.01323 0.01367 0.01616 0.01696 0.01851 0.01881 0.01945 0.01991 0.01997 0.02033 0.02078 0.02091 0.02097 0.02105 0.02111 0.02116 0.02148 0.02163 0.02168 0.02175 0.02181 0.02183 0.02209 0.02293 0.02622 0.02846 0.03304 0.03699 0.03808 0.04346 0.04716 0.05110 0.05364 0.05536 0.05551 0.05635 0.05651 0.05713 0.06309 0.06646 0.07136 0.07183 0.09001 0.09503 0.10164 0.10283 0.10577 0.10752 0.10812 0.13632 0.14961 0.15459 0.15822 0.15904 0.15951 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16009 0.16023 0.16046 0.16054 0.16119 0.16139 0.16180 0.16797 0.18475 0.18820 0.19621 0.22100 0.22544 0.23188 0.23576 0.23736 0.24041 0.24569 0.24903 0.24968 0.24978 0.25011 0.25029 0.25123 0.25408 0.26312 0.27948 0.28388 0.29188 0.29666 0.30160 0.31013 0.32874 0.33638 0.33896 0.33927 0.33937 0.33998 0.34083 0.34111 0.34132 0.34153 0.34179 0.34195 0.34206 0.34227 0.34299 0.34310 0.34359 0.34399 0.34414 0.34442 0.34488 0.34702 0.34789 0.35093 0.35111 0.35170 0.35187 0.35235 0.35408 0.36867 0.38203 0.39460 0.40749 0.41891 0.41921 0.42278 0.43228 0.43812 0.44263 0.44799 0.45391 0.45602 0.45822 0.45926 0.46037 0.46323 0.46628 0.46690 0.47995 0.49096 0.51867 0.52172 0.53230 0.58362 RFO step: Lambda=-5.58441032D-08. 1 2 0.00130111 0.00000065 0.00000042 0.00000002 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 R56 R57 R58 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 A101 A102 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 2.66776 1.87910 2.67494 2.79563 2.67769 2.79499 2.81020 2.81111 1.95011 2.93452 2.90554 2.09296 2.90622 2.93249 2.09138 2.88587 2.09425 2.10093 2.68457 2.68089 2.68292 2.68360 2.67745 2.83933 2.08916 2.09429 2.08506 2.08804 2.08515 2.08421 2.66141 2.07226 2.07062 2.73921 2.66945 2.75872 2.71399 2.69802 2.87125 2.72969 2.73444 2.63817 2.06945 2.63506 2.06649 2.09146 2.08405 2.08731 2.64071 2.69109 2.06960 2.06820 2.09311 2.08056 2.08564 2.09294 2.08070 2.08596 1.90069 2.01069 2.00872 1.98712 1.92427 1.94054 1.94674 1.91470 1.86219 1.95119 1.89146 1.89453 1.97091 1.92779 1.87223 1.93891 1.88485 1.86419 1.97423 1.92482 1.89248 1.91450 1.90108 1.85246 2.12267 2.09546 2.06506 2.10830 2.08762 2.08670 2.03776 2.10171 2.14366 2.05247 2.09564 2.13487 1.94037 1.93265 1.92514 1.87952 1.89897 1.88561 1.94487 1.90594 1.92245 1.89282 1.89125 1.90593 2.11193 2.08056 2.09069 2.10652 2.07474 2.10191 2.10080 2.08621 2.09581 2.10644 2.09696 2.07972 2.07330 2.12757 2.08231 2.04261 2.05455 2.18603 2.13673 2.09485 2.05158 2.14786 2.02484 2.10943 2.11439 2.06849 2.10030 1.95195 1.93685 1.93954 1.88124 1.85851 1.89254 2.13900 2.02858 2.11462 2.09653 2.09889 2.08764 2.10386 2.06154 2.11778 1.92038 1.83793 1.93017 1.91712 1.93825 1.91749 1.92149 1.83847 1.93106 1.91774 1.93622 1.91650 3.05237 -0.07818 -1.34975 1.84073 -1.00094 -3.06596 1.14675 -1.35639 1.83257 -1.00292 -3.06954 1.14357 1.05167 -3.05987 -1.01087 -1.14316 1.02849 3.07749 -0.79491 1.38819 -2.86949 1.39129 -2.70879 -0.68329 -0.76168 -2.91289 1.34888 -2.91271 1.21926 -0.80215 1.28322 -0.86800 -2.88941 3.13074 -1.06378 1.02260 -0.98338 1.10529 -3.09152 1.10207 -3.09245 -1.00607 0.28925 -2.85414 -1.88780 1.25199 2.35649 -0.78690 -1.13379 0.95685 3.04981 1.06738 -3.12516 -1.03220 3.11887 -1.07367 1.01930 0.28107 -2.89699 2.43798 -0.74008 -1.82461 1.28052 -0.04724 3.13080 3.09612 -0.00902 0.02180 -3.13112 -3.12153 0.00873 -3.10011 0.04054 0.00547 -3.13706 3.12542 -0.03708 -0.00444 3.11624 0.00051 3.13697 -3.11967 0.01679 1.85492 -1.31544 -1.30860 1.80422 -0.00111 -3.13749 3.14142 0.00504 3.09890 -0.05503 -0.01377 3.11548 3.13987 -0.00550 -0.03041 3.10741 0.05918 -3.08296 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-0.00011 0.00000 0.00005 -0.00001 -0.00003 0.00010 -0.00002 0.00005 -0.00004 -0.00001 0.00004 -0.00003 0.00006 -0.00006 0.00000 0.00012 0.00000 0.00001 -0.00009 -0.00012 0.00008 0.00012 0.00001 -0.00001 -0.00007 -0.00011 0.00006 0.00056 0.00061 -0.00029 -0.00019 0.00082 0.00086 0.00076 -0.00046 -0.00037 0.00079 0.00080 0.00073 0.00028 0.00031 0.00037 0.00042 0.00045 0.00050 -0.00023 -0.00027 -0.00022 -0.00029 -0.00033 -0.00029 -0.00014 -0.00013 -0.00015 -0.00017 -0.00016 -0.00018 -0.00024 -0.00023 -0.00025 -0.00028 -0.00028 -0.00030 -0.00028 -0.00027 -0.00029 -0.00027 -0.00026 -0.00028 0.00010 0.00015 0.00020 0.00024 0.00009 0.00014 -0.00087 -0.00081 -0.00082 -0.00097 -0.00091 -0.00092 -0.00089 -0.00083 -0.00084 -0.00004 -0.00004 -0.00003 -0.00003 0.00000 0.00000 0.00004 0.00004 -0.00001 -0.00001 0.00000 -0.00005 0.00005 0.00000 -0.00001 -0.00006 -0.00001 -0.00006 -0.00002 -0.00004 0.00003 0.00001 -0.00005 0.00004 -0.00003 0.00007 -0.00117 -0.00090 -0.00120 -0.00093 0.00005 -0.00005 0.00010 0.00000 0.00039 0.00051 0.00011 0.00023 -0.00019 0.00005 0.00008 0.00033 -0.00025 -0.00017 -0.00037 -0.00030 -0.00001 0.00001 0.00012 0.00013 -0.00013 -0.00012 -0.00037 -0.00036 0.00167 0.00159 0.00175 0.00192 0.00184 0.00200 0.00031 0.00021 0.00023 0.00013 0.00040 0.00030 0.00048 0.00039 -0.00012 -0.00002 -0.00012 -0.00003 0.00007 0.00005 0.00006 0.00003 -0.00021 -0.00011 -0.00011 -0.00002 -0.00008 -0.00018 -0.00005 -0.00015 2.66776 1.87915 2.67474 2.79540 2.67749 2.79477 2.81019 2.81113 1.95013 2.93457 2.90551 2.09298 2.90628 2.93247 2.09139 2.88589 2.09425 2.10094 2.68456 2.68093 2.68294 2.68363 2.67743 2.83943 2.08917 2.09430 2.08506 2.08807 2.08515 2.08420 2.66141 2.07227 2.07063 2.73924 2.66940 2.75872 2.71402 2.69805 2.87127 2.72981 2.73453 2.63817 2.06947 2.63503 2.06650 2.09150 2.08405 2.08730 2.64072 2.69110 2.06961 2.06822 2.09316 2.08056 2.08567 2.09298 2.08070 2.08599 1.90063 2.01097 2.00894 1.98700 1.92434 1.94047 1.94672 1.91473 1.86213 1.95120 1.89143 1.89459 1.97085 1.92773 1.87224 1.93895 1.88487 1.86425 1.97416 1.92485 1.89247 1.91451 1.90111 1.85246 2.12269 2.09547 2.06503 2.10829 2.08761 2.08672 2.03778 2.10170 2.14365 2.05250 2.09544 2.13505 1.94038 1.93264 1.92510 1.87952 1.89899 1.88561 1.94493 1.90586 1.92233 1.89288 1.89123 1.90602 2.11194 2.08053 2.09071 2.10650 2.07472 2.10196 2.10075 2.08625 2.09584 2.10646 2.09687 2.07979 2.07328 2.12757 2.08234 2.04260 2.05452 2.18607 2.13679 2.09483 2.05155 2.14790 2.02485 2.10939 2.11437 2.06839 2.10043 1.95184 1.93685 1.93958 1.88124 1.85848 1.89264 2.13898 2.02863 2.11458 2.09652 2.09893 2.08761 2.10391 2.06148 2.11778 1.92050 1.83793 1.93019 1.91703 1.93813 1.91758 1.92161 1.83848 1.93105 1.91768 1.93611 1.91657 3.05293 -0.07757 -1.35003 1.84054 -1.00012 -3.06509 1.14751 -1.35685 1.83221 -1.00213 -3.06874 1.14429 1.05195 -3.05955 -1.01050 -1.14274 1.02894 3.07799 -0.79514 1.38792 -2.86971 1.39100 -2.70913 -0.68357 -0.76182 -2.91303 1.34873 -2.91288 1.21910 -0.80233 1.28298 -0.86823 -2.88966 3.13045 -1.06406 1.02230 -0.98366 1.10501 -3.09181 1.10180 -3.09271 -1.00635 0.28935 -2.85399 -1.88761 1.25223 2.35658 -0.78677 -1.13467 0.95604 3.04899 1.06640 -3.12608 -1.03312 3.11798 -1.07450 1.01846 0.28104 -2.89702 2.43794 -0.74012 -1.82461 1.28052 -0.04720 3.13084 3.09612 -0.00903 0.02180 -3.13117 -3.12149 0.00873 -3.10013 0.04048 0.00545 -3.13712 3.12541 -0.03712 -0.00441 3.11625 0.00045 3.13701 -3.11970 0.01686 1.85374 -1.31634 -1.30980 1.80330 -0.00107 -3.13755 3.14152 0.00503 3.09928 -0.05452 -0.01366 3.11572 3.13968 -0.00544 -0.03033 3.10774 0.05893 -3.08313 -3.07056 0.07056 3.13310 -0.01064 -0.02052 3.11893 0.02808 -3.12082 -3.11008 0.02421 1.21177 -2.97008 -0.86255 -1.93337 0.16797 2.27550 3.13093 -0.06194 -0.01015 3.08016 3.11771 -0.07363 -0.02440 3.06744 3.11353 0.01976 -0.02093 -3.11470 -0.02979 3.12887 3.11399 -0.01054 3.12005 -0.02319 0.02521 -3.11803 0.02799 -3.11191 -3.13056 0.01273 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000009 0.006276 0.001301 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.227175e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 22 22 23 23 23 24 25 25 26 27 27 27 28 28 28 10 42 21 27 24 28 5 6 33 7 12 29 8 13 30 9 31 32 9 10 14 11 15 16 34 35 36 37 38 39 15 40 41 17 18 19 22 20 23 21 24 21 43 25 44 45 46 47 26 26 48 49 50 51 52 53 54 55 1.4117 0.9944 1.4155 1.4794 1.417 1.479 1.4871 1.4876 1.032 1.5529 1.5375 1.1075 1.5379 1.5518 1.1067 1.5271 1.1082 1.1118 1.4206 1.4187 1.4197 1.4201 1.4168 1.5025 1.1055 1.1083 1.1034 1.1049 1.1034 1.1029 1.4084 1.0966 1.0957 1.4495 1.4126 1.4599 1.4362 1.4277 1.5194 1.4445 1.447 1.3961 1.0951 1.3944 1.0935 1.1068 1.1028 1.1046 1.3974 1.4241 1.0952 1.0944 1.1076 1.101 1.1037 1.1075 1.1011 1.1038 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A101 A102 10 21 24 5 5 6 4 4 4 7 7 12 4 4 4 8 8 13 5 5 5 9 9 31 6 6 9 7 7 8 1 1 8 10 10 15 5 5 5 34 34 35 6 6 6 37 37 38 9 9 15 11 11 14 11 11 17 16 16 19 16 16 20 17 17 21 18 18 21 2 2 19 17 17 25 18 18 18 45 45 46 3 3 19 22 22 26 24 24 25 2 2 2 50 50 51 3 3 3 53 53 54 1 2 3 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 42 27 28 6 33 33 7 12 29 12 29 29 8 13 30 13 30 30 9 31 32 31 32 32 9 10 10 8 14 14 8 11 11 15 16 16 34 35 36 35 36 36 37 38 39 38 39 39 15 40 40 14 41 41 17 18 18 19 22 22 20 23 23 21 24 24 21 43 43 19 20 20 25 44 44 45 46 47 46 47 47 19 26 26 26 48 48 25 49 49 50 51 52 51 52 52 53 54 55 54 55 55 108.9014 115.2038 115.0912 113.8537 110.2523 111.1847 111.5398 109.7044 106.6955 111.7947 108.3728 108.5486 112.9251 110.4542 107.2711 111.0916 107.9939 106.8103 113.1148 110.2841 108.431 109.6929 108.9236 106.1381 121.62 120.0609 118.319 120.7966 119.6118 119.5589 116.7552 120.4189 122.8227 117.598 120.0714 122.3192 111.1751 110.7324 110.3021 107.6887 108.8027 108.0373 111.4328 109.2023 110.1481 108.4506 108.3604 109.2017 121.0048 119.2072 119.788 120.6945 118.874 120.4308 120.3672 119.5311 120.0812 120.6903 120.1467 119.1593 118.7915 121.9007 119.3074 117.0332 117.7168 125.25 122.4258 120.0263 117.5466 123.0636 116.0147 120.8617 121.1457 118.516 120.3382 111.8384 110.9736 111.1273 107.7872 106.4848 108.4345 122.5554 116.2289 121.1589 120.1223 120.2576 119.6128 120.542 118.1177 121.3401 110.0296 105.3054 110.5908 109.8427 111.0536 109.8643 110.0932 105.3367 110.6415 109.8787 110.9372 109.8075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 42 42 27 27 21 21 21 28 28 24 24 24 6 6 6 33 33 33 5 5 5 33 33 33 4 4 4 12 12 12 29 29 29 4 4 4 7 7 7 29 29 29 4 4 13 13 30 30 4 4 4 8 8 8 30 30 30 5 5 31 31 32 32 6 6 10 10 6 6 9 9 7 7 8 8 1 1 8 8 10 10 16 16 10 10 15 15 9 9 40 40 11 11 18 18 11 11 17 17 16 16 22 22 16 16 19 19 16 16 23 23 16 16 16 20 20 20 17 17 24 24 17 17 21 21 18 18 43 43 17 17 44 44 3 3 19 19 22 22 48 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 25 25 25 10 10 21 21 27 27 27 24 24 28 28 28 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 20 20 20 20 23 23 23 23 23 23 21 21 21 21 24 24 24 24 21 21 21 21 25 25 25 25 26 26 26 26 26 26 26 8 11 19 20 50 51 52 19 26 53 54 55 7 12 29 7 12 29 8 13 30 8 13 30 9 31 32 9 31 32 9 31 32 34 35 36 34 35 36 34 35 36 9 10 9 10 9 10 37 38 39 37 38 39 37 38 39 8 14 8 14 8 14 7 14 7 14 1 11 1 11 15 40 15 40 15 16 15 16 14 41 14 41 17 18 17 18 11 41 11 41 19 22 19 22 20 23 20 23 21 24 21 24 25 44 25 44 21 43 21 43 45 46 47 45 46 47 2 20 2 20 3 26 3 26 2 19 2 19 26 48 26 48 25 49 25 49 24 49 24 174.8882 -4.4793 -77.3348 105.4661 -57.3496 -175.6663 65.704 -77.7152 104.9986 -57.4628 -175.8719 65.5215 60.2562 -175.3174 -57.9186 -65.4981 58.9283 176.3271 -45.545 79.5376 -164.4095 79.7151 -155.2024 -39.1494 -43.641 -166.8966 77.2849 -166.8859 69.8585 -45.9601 73.5231 -49.7325 -165.5511 179.3781 -60.9498 58.5907 -56.3437 63.3284 -177.1311 63.1438 -177.1841 -57.6436 16.573 -163.5303 -108.1632 71.7335 135.017 -45.0863 -64.9617 54.8235 174.7414 61.1561 -179.0587 -59.1409 178.6983 -61.5165 58.4013 16.1042 -165.9852 139.6857 -42.4037 -104.5422 73.3684 -2.7067 179.3816 177.3948 -0.5169 1.2493 -179.3998 -178.8506 0.5003 -177.6235 2.323 0.3133 -179.7403 179.0736 -2.1245 -0.2543 178.5476 0.029 179.7352 -178.7441 0.962 106.2791 -75.3692 -74.9773 103.3745 -0.0637 -179.7652 179.9902 0.2887 177.5538 -3.1532 -0.7889 178.5041 179.9012 -0.3149 -1.7422 178.0416 3.391 -176.6405 -175.9089 4.0596 179.5139 -0.6101 -1.1823 178.6937 1.6162 -178.8027 -178.1734 1.4077 69.3334 -170.264 -49.521 -110.8838 9.5188 130.2618 179.3714 -3.561 -0.5944 176.4732 178.6089 -4.2361 -1.4255 175.7295 178.3991 1.1335 -1.1919 -178.4575 -1.711 179.2682 178.4152 -0.6056 178.7777 -1.3222 1.4507 -178.6492 1.608 -178.2889 -179.3649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 350.26169999999973 AuxInfo=1/0/N:23,12,13,28,27,25,22,26,14,15,20,7,18,5,6,9,17,11,24,21,16,8,19,10,4,1,3,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:55OOONCCCC3C3C3C3CCC3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s8;s10;s5;s6;s9;s11s14;s11;s16;s16;s17;s18;s2s19s20;s17;s18;s3s19;s22;s24s25;s2;s3;s5;s6;s7;s7;s4;s12;s12;s12;s13;s13;s13;s14;s15;s1;s20;s22;s23;s23;s23;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4481949 0.0874807 0.0825793 -9.95743 -9.95401 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1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 -1.6301 -0.1264 1.4927 2.2139 -160.0528 -153.2697 -167.2197 -3.6331 9.5380 -2.3417 0.1279 6.9111 -7.0389 -3.6331 9.5380 -2.3417 -140.2289 -21.4286 22.3701 -31.4219 -21.8745 55.5605 -25.2478 0.2959 -9.3580 21.8926 -13954.0444 -2036.9675 -1234.5481 31.1609 258.6111 12.8711 63.8777 64.2718 4.8436 -2605.3961 -2675.2257 -588.6052 -112.2118 17.4616 -22.5834 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 350.26169999999973 AuxInfo=1/0/N:23,12,13,28,27,25,22,26,14,15,20,7,18,5,6,9,17,11,24,21,16,8,19,10,4,1,3,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:55OOONCCCC3C3C3C3CCC3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s8;s10;s5;s6;s9;s11s14;s11;s16;s16;s17;s18;s2s19s20;s17;s18;s3s19;s22;s24s25;s2;s3;s5;s6;s7;s7;s4;s12;s12;s12;s13;s13;s13;s14;s15;s1;s20;s22;s23;s23;s23;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4390500 0.0841518 0.0778854 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= 313 314 314 314 315 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 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= 24753 NPrTT= 125919 LenC2= 20109 LenP2D= 61383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 1.72D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 312 313 313 314 315 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1209.04829678340 -1209.22914128460 -0.180844501208 -1209.48609791532 -0.256956630719 -1209.48299816325 0.003099752072 -1209.53251586291 -0.049517699655 -1209.53630126050 -0.003785397597 -1209.53674678861 -0.000445528106 -1209.53680900581 -0.000062217204 -1209.53681405299 -0.000005047179 -1209.53682168236 -0.000007629366 -1209.53684707755 -0.000025395193 -1209.53684528577 0.000001791779 -1209.53684741143 -0.000002125657 -1209.53684745853 -0.000000047106 -1209.53684745882 -0.000000000289 -1209.53684745891 -0.000000000081 -1209.53684745900 -0.000000000093 -1209.53684745896 0.000000000039 -1209.53684746 18 1.205525677599e+03 -8.086886736760e+03 3.037698069020e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357336 IEndB= 357336 NGot= 939524096 MDV= 939295291 LenX= 939295291 LenY= 939183294 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. -6.41324878e-01 -4.97361357e-02 5.87259568e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017706048 0.004464516 -0.031234989 -0.026890376 0.000376358 0.022140514 -0.019794378 0.010667008 -0.027024539 0.001374945 0.008444959 -0.008220812 0.010352243 -0.012981068 0.005572839 -0.003120486 -0.000346655 -0.010096455 0.000583264 0.009244598 0.005208070 0.005065809 0.003149552 -0.006724806 0.000871219 -0.001477973 0.000376670 0.005359218 -0.005168842 0.016081645 0.002116007 -0.007207839 0.011006817 0.004171969 0.004374179 0.000145627 0.001239187 0.006536240 -0.003234628 0.001299608 -0.001001168 0.007744852 0.007146817 -0.003810837 0.011401524 -0.006796323 0.020553899 -0.003554496 0.007572752 -0.003554984 0.001436982 0.012851180 0.005394142 0.003962910 -0.013632706 0.001900974 -0.001728519 -0.019287092 -0.003910510 -0.002729270 0.018846567 0.027473646 0.004487345 0.004872386 -0.027088735 -0.005154015 0.001755906 0.007476043 0.001637103 0.005726143 -0.034280556 -0.001993389 0.020291952 -0.000932006 0.001836945 -0.013656110 -0.000242253 -0.002486825 -0.006966538 0.004808516 -0.015168813 -0.011150318 -0.000832220 0.013150259 -0.003085403 0.006076262 -0.002031157 -0.004414744 -0.000934190 -0.005892639 0.001084864 -0.000329014 0.007806637 0.004979977 -0.007448638 0.000093260 0.002367210 -0.010587582 -0.002446967 0.003142478 0.000457624 0.006614019 -0.001185239 -0.007145934 -0.000718235 0.002155107 0.001716503 -0.004762620 0.002934643 0.002836468 0.005388133 0.004886601 -0.002507857 -0.003108399 -0.007146169 -0.000353868 0.000117825 0.004034254 -0.001500555 0.005326624 -0.006198046 0.000361942 0.001895849 -0.020008851 0.002125502 0.002389917 -0.002958721 0.003594083 0.000567738 0.006180769 0.004979811 0.002479573 0.008845730 0.000103823 -0.001110776 -0.004025970 0.003740207 -0.000034486 0.007504601 -0.001289726 0.003055530 0.002356289 -0.005756423 -0.000841944 -0.006781548 -0.000898290 -0.001429015 0.003797378 0.009186165 -0.004213808 -0.005081399 -0.000945375 0.001797654 0.001427383 -0.005198777 -0.005505212 -0.001410061 -0.009545900 0.004472636 -0.003759590 0.003020371 -0.002767695 0.002449569 0.004214382 0.006019014 0.034280556 0.008881053 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1209.56853565346 -1209.56855260642 -0.000016952961 -1209.56855230376 0.000000302668 -1209.56855274590 -0.000000442140 -1209.56855275156 -0.000000005668 -1209.56855275475 -0.000000003190 -1209.56855275509 -0.000000000336 -1209.56855275504 0.000000000053 -1209.56855275510 -0.000000000058 -1209.56855276 9 1.203467058926e+03 -7.986597108296e+03 2.988844623261e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357336 IEndB= 357336 NGot= 939524096 MDV= 939295291 LenX= 939295291 LenY= 939183294 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-9.965650 -9.963428 -9.959636 -9.936314 -9.935263 -9.927858 -9.927464 -9.926042 -9.923775 -9.922063 -9.920053 -9.911757 -9.911024 -9.910716 -9.906318 -9.906228 -9.903995 -9.903440 -9.902849 -9.894613 -9.893949 -9.892340 -9.880074 -9.867565 -0.964709 -0.955481 -0.944099 -0.827185 -0.801952 -0.772578 -0.755973 -0.718416 -0.709407 -0.696104 -0.685543 -0.668867 -0.661650 -0.633959 -0.632096 -0.626018 -0.618526 -0.600511 -0.567216 -0.555105 -0.549654 -0.543722 -0.539457 -0.514164 -0.497158 -0.478278 -0.468466 -0.459795 -0.452950 -0.439056 -0.436044 -0.418312 -0.411895 -0.411063 -0.408333 -0.405621 -0.400552 -0.399187 -0.389004 -0.383767 -0.379545 -0.375890 -0.372208 -0.365579 -0.361498 -0.356858 -0.352803 -0.347062 -0.345030 -0.339966 -0.334783 -0.332868 -0.326657 -0.318367 -0.315727 -0.315017 -0.310149 -0.301065 -0.299413 -0.293977 -0.292405 -0.282306 -0.278808 -0.273669 -0.272713 -0.242514 -0.226181 -0.223295 -0.213293 -0.211038 -0.192251 -0.186861 -0.163172 -0.076276 -0.048684 -0.034015 -0.024052 -0.010716 0.035455 0.047575 0.053506 0.053881 0.074630 0.090224 0.093182 0.097401 0.104000 0.106446 0.109471 0.112836 0.118411 0.122241 0.124361 0.129120 0.130289 0.136277 0.139551 0.144452 0.149977 0.151585 0.156724 0.158041 0.158897 0.162102 0.162469 0.169012 0.169157 0.175720 0.176737 0.178152 0.178921 0.183768 0.186922 0.191471 0.193871 0.197122 0.205656 0.210681 0.210989 0.216367 0.217792 0.222628 0.225950 0.232216 0.235132 0.242706 0.246078 0.248894 0.250984 0.256507 0.258989 0.267377 0.270080 0.275117 0.280184 0.283807 0.287983 0.289171 0.294905 0.300405 0.304914 0.309226 0.314243 0.316814 0.322189 0.329265 0.338757 0.341921 0.345877 0.351986 0.355322 0.361744 0.365519 0.367716 0.369209 0.372646 0.376522 0.385126 0.390330 0.392380 0.395955 0.400396 0.400677 0.414100 0.415867 0.418648 0.426038 0.427308 0.434318 0.437316 0.449548 0.450353 0.454859 0.461293 0.463148 0.468351 0.474167 0.477808 0.482039 0.489113 0.504477 0.511875 0.517813 0.524427 0.528675 0.533874 0.550665 0.557102 0.565064 0.576347 0.578714 0.590830 0.594489 0.600373 0.607033 0.617908 0.631089 0.642840 0.647292 0.658630 0.666319 0.673843 0.682554 0.686270 0.700064 0.721457 0.754926 0.764335 0.769031 0.782155 0.790372 0.797648 0.816089 0.821473 0.829269 0.835570 0.841837 0.854974 0.860438 0.887849 0.898861 0.918950 0.924287 0.926636 0.935541 0.941880 0.946356 0.951545 0.959147 0.964330 0.979538 0.984457 0.996325 1.014686 1.028739 1.032629 1.039894 1.047395 1.065139 1.075097 1.081735 1.092828 1.098888 1.109826 1.111375 1.116095 1.124947 1.132210 1.137305 1.141379 1.143429 1.154269 1.161642 1.165273 1.180688 1.185482 1.202059 1.215276 1.218805 1.219881 1.227379 1.253450 1.271025 1.278063 1.284593 1.298448 1.307421 1.323841 1.334614 1.394118 1.404854 1.461170 1.480266 1.529998 1.557996 1.713772 1.795291 1.834780 22.282085 22.442780 22.503455 22.515135 22.544831 22.552176 22.577480 22.597013 22.609164 22.620561 22.627075 22.640715 22.644711 22.666582 22.669439 22.679837 22.710977 22.715722 22.724813 22.741527 22.755221 22.780337 22.823933 22.832073 31.534597 41.549310 41.553914 41.602670 29.116350 29.117280 29.117357 22.048501 15.955240 15.955669 15.954177 15.958508 15.958543 15.953530 15.952742 15.954668 15.959025 15.959560 15.952821 15.952552 15.954666 15.955137 15.953744 15.952661 15.953375 15.952346 15.954279 15.954182 15.955925 15.955233 15.956341 15.956271 2.556269 2.451043 2.570334 1.643220 1.526014 1.581186 1.538659 1.643075 1.460503 1.570265 1.679265 1.674581 1.667307 1.489575 1.491452 1.537181 1.627497 1.607839 1.521194 1.541292 1.589773 1.579654 1.395726 1.601448 1.425861 1.434860 1.421548 1.564334 1.427936 1.441036 1.405842 1.463274 1.263389 1.305902 1.249363 1.243686 1.228810 1.332786 1.273112 1.168925 1.246948 1.050977 1.151477 1.201325 1.154881 1.321362 1.339087 1.150776 1.319012 1.164152 1.258346 1.382848 1.320252 1.357375 1.532459 1.413294 1.569415 1.436629 1.474696 1.440410 1.567898 1.406425 1.506519 1.524152 1.448297 1.644663 1.235122 2.152147 2.242039 1.325874 1.581970 1.518783 1.778222 1.530590 1.444672 1.487235 1.585001 1.644618 1.695513 1.622727 1.925213 1.847810 1.182318 1.207823 1.544720 1.151234 1.368801 1.380820 1.220005 1.422939 1.336807 1.258504 1.317233 1.497972 1.282445 1.411607 1.286564 1.320828 1.219568 1.337079 1.195723 1.164551 1.014060 1.354712 1.476008 1.266894 1.288857 1.354829 1.051816 1.314444 1.516014 1.290369 1.377803 1.353998 1.236715 1.231385 1.285115 1.583204 1.395138 1.561078 1.440012 1.364932 1.361734 1.316068 1.537804 1.633408 1.589424 1.458290 1.457766 1.690360 1.577242 1.500658 1.621368 1.378533 1.433283 1.477314 1.630259 1.452225 1.555810 1.736748 1.705030 1.617172 1.901036 1.691480 1.638053 1.712629 1.949729 1.802699 1.772751 1.672718 2.025992 2.047903 1.711392 1.776778 1.985560 1.847803 2.005707 1.723226 1.830288 2.060878 1.882936 1.954555 1.940114 1.788651 1.894182 2.156473 2.219179 2.275136 2.145502 2.095481 2.032619 1.989391 2.198179 2.099033 1.964368 2.047242 2.265820 2.079527 2.135210 1.930003 1.841057 1.806221 1.934540 2.283949 1.887515 1.945567 1.980467 1.873745 2.145669 2.319630 2.141875 2.458536 2.133238 2.378620 2.452345 2.494270 2.337877 2.453247 2.756450 2.553674 2.801410 2.150221 2.298533 2.274660 2.582115 2.704833 2.450188 2.351275 2.365283 2.215763 2.387655 2.341887 2.357903 2.379189 2.460207 2.547826 2.510907 2.557164 2.671928 2.694402 2.841689 2.899392 2.924610 2.867910 2.801430 2.822209 2.861705 2.873510 2.895349 2.979927 2.941197 2.967955 2.919834 2.929724 2.962823 2.874416 2.849296 2.904931 2.876118 2.693224 2.759364 2.676766 2.750184 2.670993 2.697406 2.696950 2.671563 2.777850 2.738700 2.785712 2.691149 2.791542 2.688311 2.699275 2.782806 2.766230 2.865955 2.836444 2.964764 2.778944 2.834952 3.065534 3.113615 2.761454 2.901613 2.877814 2.932699 3.048463 2.785954 3.016752 3.098665 2.922291 2.952610 3.184640 3.476966 5.389210 5.145920 5.490572 57.409833 57.409053 57.407222 57.393760 57.390771 57.414193 57.403789 57.411165 57.412625 57.409153 57.412016 57.403278 57.391869 57.385659 57.395195 57.403918 57.394451 57.403628 57.396024 57.398743 57.398817 57.389007 57.385676 57.392920 80.072512 105.842993 105.842592 105.839413 1.203467058926D+03 PT16948.700S 2017-04-13T00:02:35.000+02:00 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 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13217 0.85955 0.93984 0.88266 1.08364 1.28564 1.13014 0.24036 0.49559 0.34580 1.13213 0.85960 0.92612 0.90042 1.07181 1.33640 1.08598 0.24841 0.42984 0.28918 1.13213 0.85961 0.92637 0.89873 0.99641 1.37959 1.11819 0.16051 0.47498 0.33571 1.15940 0.83087 0.83935 0.77381 1.01763 0.95684 1.07107 0.21734 0.10571 0.28212 1.17430 0.81412 0.72947 0.54556 0.87276 0.92929 0.80880 0.02396 0.20871 0.03225 1.17429 0.81401 0.72590 0.62883 0.81831 0.88942 0.91208 0.06639 0.12781 0.12061 1.17421 0.81407 0.72286 0.63335 0.87779 0.91314 0.91121 0.10303 0.21544 0.20452 1.17427 0.81367 0.74509 0.43885 0.90261 0.80952 0.91717 -0.00806 0.19583 -0.08428 1.17435 0.81378 0.75224 0.40394 0.91017 0.77774 0.91516 -0.07976 0.17189 -0.23498 1.17432 0.81364 0.76450 0.34181 0.95382 0.82570 0.80001 0.05465 0.19913 0.09692 1.17416 0.81371 0.73938 0.43229 0.91216 0.84175 0.92493 -0.14158 0.23219 -0.08950 1.17422 0.81424 0.72697 0.68602 0.88494 0.91078 0.92858 0.16644 0.21252 0.23393 1.17422 0.81425 0.72723 0.68156 0.93790 0.86517 0.92108 0.24160 0.13910 0.24236 1.17430 0.81398 0.74502 0.55379 0.92144 0.79942 0.92671 0.08429 0.25486 0.17688 1.17434 0.81390 0.75027 0.53575 0.93303 0.77957 0.92322 0.12946 0.22976 0.14677 1.17419 0.81361 0.74009 0.46480 0.92094 0.92381 0.81738 -0.10636 0.09750 0.24592 1.17426 0.81360 0.75508 0.41275 0.92025 0.93810 0.79353 -0.24142 -0.09120 0.19252 1.17435 0.81373 0.75592 0.37792 0.92502 0.91906 0.76091 -0.15638 -0.22444 0.18952 1.17418 0.81363 0.75034 0.39982 0.93295 0.92554 0.82450 -0.07625 0.07478 0.21309 1.17430 0.81387 0.74792 0.56420 0.92625 0.93374 0.79411 0.22953 0.26092 0.25466 1.17434 0.81370 0.76828 0.32182 0.79126 0.95143 0.82781 -0.02709 -0.00912 0.17880 1.17430 0.81391 0.74924 0.56650 0.95227 0.91414 0.77813 0.20713 0.04513 0.22240 1.17413 0.81421 0.72217 0.73726 0.92692 0.89997 0.93282 0.22466 0.19674 0.22958 1.17434 0.81376 0.76783 0.30954 0.79268 0.95564 0.82405 -0.05241 0.01628 0.18472 1.17437 0.81405 0.75449 0.51659 0.92402 0.94272 0.76089 -0.03173 0.14971 0.23621 1.17432 0.81397 0.75046 0.54792 0.93503 0.92428 0.78745 0.11243 0.11633 0.24479 1.17431 0.81430 0.74954 0.66549 0.95634 0.94781 0.75271 0.20714 0.16869 0.09111 1.17432 0.81430 0.74951 0.66485 0.88730 0.97060 0.79871 0.16266 0.18582 0.11797 0.52251 0.23657 0.51969 0.23265 0.51668 0.26661 0.51574 0.25796 0.51370 0.24633 0.51494 0.27753 0.51501 0.28392 0.51279 0.24326 0.51603 0.27303 0.51278 0.24753 0.51253 0.23698 0.52109 0.23815 0.51999 0.22330 0.48673 0.13899 0.51678 0.21682 0.51760 0.21378 0.51254 0.23892 0.51693 0.24637 0.51132 0.23389 0.52059 0.24628 0.51652 0.22865 0.52022 0.26627 0.51770 0.24997 0.51648 0.25400 0.52002 0.26568 0.51785 0.25152 0.51651 0.25446 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 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 H H H H -0.395389 -0.279877 -0.282240 -0.254126 -0.139217 -0.277639 -0.569628 0.095326 0.395472 -0.024483 0.160505 -0.738651 -0.744469 -0.450700 -0.416072 -0.091893 0.332525 0.464395 -0.032588 -0.699504 0.208757 -0.423154 -0.858455 0.213570 -0.241330 -0.406968 -0.527436 -0.526034 0.240924 0.247661 0.216707 0.226298 0.239973 0.207534 0.201062 0.243947 0.210942 0.239695 0.250491 0.240754 0.256708 0.374282 0.266400 0.268619 0.248545 0.236701 0.254788 0.233133 0.254830 0.213506 0.232323 0.229525 0.214294 0.230634 0.229026 0.00000 -9.96343 -9.95964 -9.93631 -9.93526 -9.92786 -9.92746 -9.92604 -9.92378 -9.92206 -9.92005 -9.91176 -9.91102 -9.91072 -9.90632 -9.90623 -9.90399 -9.90344 -9.90285 -9.89461 -9.89395 -9.89234 -9.88007 -9.86757 -0.96471 -0.95548 -0.94410 -0.82718 -0.80195 -0.77258 -0.75597 -0.71842 -0.70941 -0.69610 -0.68554 -0.66887 -0.66165 -0.63396 -0.63210 -0.62602 -0.61853 -0.60051 -0.56722 -0.55510 -0.54965 -0.54372 -0.53946 -0.51416 -0.49716 -0.47828 -0.46847 -0.45979 -0.45295 -0.43906 -0.43604 -0.41831 -0.41190 -0.41106 -0.40833 -0.40562 -0.40055 -0.39919 -0.38900 -0.38377 -0.37955 -0.37589 -0.37221 -0.36558 -0.36150 -0.35686 -0.35280 -0.34706 -0.34503 -0.33997 -0.33478 -0.33287 -0.32666 -0.31837 -0.31573 -0.31502 -0.31015 -0.30106 -0.29941 -0.29398 -0.29241 -0.28231 -0.27881 -0.27367 -0.27271 -0.24251 -0.22618 -0.22330 -0.21329 -0.21104 -0.19225 -0.18686 -0.16317 -0.07628 -0.04868 -0.03401 -0.02405 -0.01072 0.03546 0.04757 0.05351 0.05388 0.07463 0.09022 0.09318 0.09740 0.10400 0.10645 0.10947 0.11284 0.11841 0.12224 0.12436 0.12912 0.13029 0.13628 0.13955 0.14445 0.14998 0.15158 0.15672 0.15804 0.15890 0.16210 0.16247 0.16901 0.16916 0.17572 0.17674 0.17815 0.17892 0.18377 0.18692 0.19147 0.19387 0.19712 0.20566 0.21068 0.21099 0.21637 0.21779 0.22263 0.22595 0.23222 0.23513 0.24271 0.24608 0.24889 0.25098 0.25651 0.25899 0.26738 0.27008 0.27512 0.28018 0.28381 0.28798 0.28917 0.29491 0.30041 0.30491 0.30923 0.31424 0.31681 0.32219 0.32927 0.33876 0.34192 0.34588 0.35199 0.35532 0.36174 0.36552 0.36772 0.36921 0.37265 0.37652 0.38513 0.39033 0.39238 0.39595 0.40040 0.40068 0.41410 0.41587 0.41865 0.42604 0.42731 0.43432 0.43732 0.44955 0.45035 0.45486 0.46129 0.46315 0.46835 0.47417 0.47781 0.48204 0.48911 0.50448 0.51188 0.51781 0.52443 0.52867 0.53387 0.55066 0.55710 0.56506 0.57635 0.57871 0.59083 0.59449 0.60037 0.60703 0.61791 0.63109 0.64284 0.64729 0.65863 0.66632 0.67384 0.68255 0.68627 0.70006 0.72146 0.75493 0.76433 0.76903 0.78215 0.79037 0.79765 0.81609 0.82147 0.82927 0.83557 0.84184 0.85497 0.86044 0.88785 0.89886 0.91895 0.92429 0.92664 0.93554 0.94188 0.94636 0.95154 0.95915 0.96433 0.97954 0.98446 0.99633 1.01469 1.02874 1.03263 1.03989 1.04740 1.06514 1.07510 1.08173 1.09283 1.09889 1.10983 1.11138 1.11610 1.12495 1.13221 1.13730 1.14138 1.14343 1.15427 1.16164 1.16527 1.18069 1.18548 1.20206 1.21528 1.21881 1.21988 1.22738 1.25345 1.27103 1.27806 1.28459 1.29845 1.30742 1.32384 1.33461 1.39412 1.40485 1.46117 1.48027 1.53000 1.55800 1.71377 1.79529 1.83478 22.28208 22.44278 22.50345 22.51513 22.54483 22.55218 22.57748 22.59701 22.60916 22.62056 22.62707 22.64071 22.64471 22.66658 22.66944 22.67984 22.71098 22.71572 22.72481 22.74153 22.75522 22.78034 22.82393 22.83207 31.53460 41.54931 41.55391 41.60267 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78653 -18.77584 -18.77421 -13.97086 -9.96565 -9.96343 -9.95964 -9.93631 -9.93526 -9.92786 -9.92746 -9.92604 -9.92378 -9.92206 -9.92005 -9.91176 -9.91102 -9.91072 -9.90632 -9.90623 -9.90399 -9.90344 -9.90285 -9.89461 -9.89395 -9.89234 -9.88007 -9.86757 -0.96471 -0.95548 -0.94410 -0.82718 -0.80195 -0.77258 -0.75597 -0.71842 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0.106698 0.378117 -0.051424 0.180461 -0.731087 -0.715500 -0.438094 -0.405297 -0.081782 0.270246 0.392300 0.092370 -0.615570 0.145606 -0.413564 -0.839246 0.169873 -0.246649 -0.378464 -0.520851 -0.519455 0.226289 0.247457 0.215916 0.214213 0.241056 0.208018 0.197773 0.241679 0.207907 0.234482 0.243285 0.234844 0.252583 0.371373 0.260527 0.269424 0.252954 0.232941 0.249133 0.230159 0.253419 0.211611 0.226914 0.261406 0.213216 0.226015 0.257942 0.00000 -4.08718472e-01 -2.61150813e-01 5.07756343e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0389 -0.6638 1.2906 1.7848 -159.6956 -156.4994 -165.6917 -6.2933 8.0367 -2.5631 0.9333 4.1295 -5.0628 -6.2933 8.0367 -2.5631 -116.2629 -22.3491 16.2046 -19.2231 -30.7922 54.7245 -25.5140 -4.3397 -4.7343 29.1833 -14639.1583 -2208.8218 -1134.9719 -188.1110 219.3717 -23.9581 171.0400 64.9753 114.4733 -2841.3208 -2702.8960 -593.9413 -57.9261 15.5492 -69.2992 0 -1209.5685528 4.062E-9 1.689E-5 0.6938979,3.0701911,-3.764089,-4.6789309,5.9750921,-1.9056073 C01 [X(C24H27N1O3)] -0.4087185 -0.2611508 0.5077563 @ 0.000015581 0.000007454 -0.000038119 0.000033070 -0.000025039 -0.000044997 0.000026020 0.000018907 0.000037586 0.000023687 0.000004543 -0.000021931 0.000015758 -0.000003787 0.000012216 -0.000015574 0.000009176 -0.000011282 -0.000008846 -0.000001102 0.000005846 0.000019209 -0.000004120 0.000008459 0.000003431 0.000006277 -0.000008598 -0.000011438 -0.000010578 0.000030421 0.000004214 -0.000026075 0.000026386 -0.000004186 0.000003967 0.000001443 0.000020461 0.000012668 0.000001149 -0.000015997 -0.000000056 0.000002985 0.000021587 -0.000002055 0.000001202 -0.000013357 0.000036018 -0.000011220 -0.000024206 0.000004459 -0.000013513 0.000019753 -0.000011906 0.000010150 0.000027173 -0.000005249 -0.000001690 -0.000010408 -0.000016737 -0.000009014 -0.000059955 0.000067170 0.000004331 -0.000003869 -0.000038094 -0.000000089 -0.000004523 0.000011782 0.000007922 -0.000071544 -0.000034580 -0.000009288 0.000018889 0.000012577 -0.000006153 0.000002471 0.000009658 0.000007033 0.000003828 0.000002022 0.000068064 0.000018852 -0.000007052 -0.000058601 -0.000010736 0.000005766 -0.000001048 -0.000001105 0.000002126 -0.000004344 -0.000000913 -0.000007035 0.000002970 0.000002106 -0.000005239 -0.000003467 -0.000014901 -0.000006988 -0.000000883 0.000000453 -0.000003194 0.000000453 -0.000001033 -0.000003567 0.000000595 -0.000002499 -0.000000321 -0.000003048 -0.000003546 0.000004646 0.000012153 0.000005479 -0.000009461 0.000004063 -0.000002850 -0.000011924 0.000005479 0.000002645 -0.000005813 -0.000000998 -0.000005896 -0.000001879 -0.000002380 -0.000020949 0.000006142 0.000010647 -0.000000893 0.000004725 0.000003993 0.000007085 0.000014696 -0.000000476 0.000004172 -0.000000575 -0.000000280 -0.000000792 -0.000004779 0.000002601 0.000006036 -0.000005386 -0.000000979 -0.000006207 -0.000001894 -0.000002813 -0.000006190 0.000001327 -0.000006473 0.000005493 0.000005353 -0.000012824 0.000005458 0.000009474 0.000004290 0.000005130 0.000000412 -0.000004581 0.000000111 -0.000004253 0.000009924 0.000002633 -0.000004314 -0.000005520 0.000001624 0.000001704 0.000002249 350.26169999999973 AuxInfo=1/0/N:23,12,13,28,27,25,22,26,14,15,20,7,18,5,6,9,17,11,24,21,16,8,19,10,4,1,3,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:55OOONCCCC3C3C3C3CCC3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s8;s10;s5;s6;s9;s11s14;s11;s16;s16;s17;s18;s2s19s20;s17;s18;s3s19;s22;s24s25;s2;s3;s5;s6;s7;s7;s4;s12;s12;s12;s13;s13;s13;s14;s15;s1;s20;s22;s23;s23;s23;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000003095 EM64L-G09RevD.01 13-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C24H27NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 350.26169999999973 0 1 AuxInfo=1/0/N:23,12,13,28,27,25,22,26,14,15,20,7,18,5,6,9,17,11,24,21,16,8,19,10,4,1,3,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:55OOONCCCC3C3C3C3CCC3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s8;s10;s5;s6;s9;s11s14;s11;s16;s16;s17;s18;s2s19s20;s17;s18;s3s19;s22;s24s25;s2;s3;s5;s6;s7;s7;s4;s12;s12;s12;s13;s13;s13;s14;s15;s1;s20;s22;s23;s23;s23;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12578.inp" -scrdir="/scratch/" chk=000003095-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 000003095 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 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 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 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| 0.000313 0.000078 0.060066 0.023319 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.026622e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2584.7168545311 334 780 334 101 101 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 C24H27NO3 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 0 350.26169999999973 AuxInfo=1/0/N:23,12,13,28,27,25,22,26,14,15,20,7,18,5,6,9,17,11,24,21,16,8,19,10,4,1,3,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:55OOONCCCC3C3C3C3CCC3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s8;s10;s5;s6;s9;s11s14;s11;s16;s16;s17;s18;s2s19s20;s17;s18;s3s19;s22;s24s25;s2;s3;s5;s6;s7;s7;s4;s12;s12;s12;s13;s13;s13;s14;s15;s1;s20;s22;s23;s23;s23;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4390500 0.0841518 0.0778854 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= 24753 NPrTT= 125919 LenC2= 20109 LenP2D= 61383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 1.72D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 313 313 314 314 314 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1209.12396519005 -1209.25792335340 -0.133958163357 -1209.51202915339 -0.254105799987 -1209.53707688299 -0.025047729595 -1209.56474445540 -0.027667572417 -1209.56795514537 -0.003210689968 -1209.56837480887 -0.000419663502 -1209.56842014026 -0.000045331383 -1209.56842674442 -0.000006604159 -1209.56845018784 -0.000023443422 -1209.56847384267 -0.000023654827 -1209.56847188679 0.000001955881 -1209.56847420447 -0.000002317680 -1209.56847425630 -0.000000051833 -1209.56847425715 -0.000000000856 -1209.56847425722 -0.000000000064 -1209.56847425718 0.000000000038 -1209.56847425719 -0.000000000010 -1209.56847426 18 1.203467537611e+03 -7.986597614228e+03 2.988844747829e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 357892 IEndB= 357892 NGot= 939524096 MDV= 939294735 LenX= 939294735 LenY= 939182738 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= 939523208 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= 690000000 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= 2.35D-14 1.00D-09 XBig12= 7.30D+02 1.50D+01. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.35D-14 1.00D-09 XBig12= 2.31D+02 2.98D+00. 165 vectors produced by pass 2 Test12= 2.35D-14 1.00D-09 XBig12= 7.23D-01 7.01D-02. 165 vectors produced by pass 3 Test12= 2.35D-14 1.00D-09 XBig12= 3.65D-04 1.18D-03. 98 vectors produced by pass 4 Test12= 2.35D-14 1.00D-09 XBig12= 3.62D-08 1.29D-05. 8 vectors produced by pass 5 Test12= 2.35D-14 1.00D-09 XBig12= 4.72D-12 1.29D-07. 3 vectors produced by pass 6 Test12= 2.35D-14 1.00D-09 XBig12= 3.80D-15 3.10D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 769 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 291.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 406.691 -5.571 272.968 11.347 6.326 196.048 647.608 -19.828 558.203 27.901 22.523 383.820 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12368S 2017-04-13T00:54:30.000+02:00 -18.78652 -18.77583 -18.77421 -13.97087 -9.96564 -9.96343 -9.95963 -9.93631 -9.93526 -9.92785 -9.92746 -9.92604 -9.92377 -9.92206 -9.92005 -9.91175 -9.91102 -9.91071 -9.90631 -9.90623 -9.90399 -9.90344 -9.90284 -9.89462 -9.89395 -9.89234 -9.88007 -9.86756 -0.96471 -0.95548 -0.94409 -0.82719 -0.80195 -0.77258 -0.75597 -0.71842 -0.70941 -0.69610 -0.68554 -0.66887 -0.66165 -0.63396 -0.63209 -0.62601 -0.61852 -0.60051 -0.56722 -0.55511 -0.54965 -0.54372 -0.53946 -0.51416 -0.49716 -0.47828 -0.46846 -0.45979 -0.45295 -0.43906 -0.43604 -0.41831 -0.41190 -0.41106 -0.40833 -0.40562 -0.40055 -0.39918 -0.38900 -0.38377 -0.37954 -0.37589 -0.37220 -0.36558 -0.36149 -0.35686 -0.35280 -0.34706 -0.34503 -0.33996 -0.33478 -0.33287 -0.32666 -0.31837 -0.31573 -0.31502 -0.31015 -0.30106 -0.29941 -0.29398 -0.29241 -0.28231 -0.27881 -0.27367 -0.27271 -0.24251 -0.22618 -0.22329 -0.21329 -0.21104 -0.19225 -0.18687 -0.16319 -0.07627 -0.04868 -0.03401 -0.02405 -0.01071 0.03545 0.04758 0.05351 0.05388 0.07463 0.09023 0.09318 0.09741 0.10400 0.10645 0.10947 0.11285 0.11841 0.12224 0.12437 0.12912 0.13029 0.13628 0.13954 0.14446 0.14997 0.15158 0.15671 0.15802 0.15888 0.16208 0.16246 0.16901 0.16916 0.17573 0.17676 0.17816 0.17893 0.18377 0.18693 0.19148 0.19388 0.19714 0.20566 0.21069 0.21099 0.21637 0.21780 0.22263 0.22594 0.23221 0.23513 0.24272 0.24609 0.24890 0.25099 0.25651 0.25900 0.26742 0.27007 0.27511 0.28021 0.28381 0.28802 0.28917 0.29492 0.30040 0.30490 0.30923 0.31424 0.31684 0.32221 0.32928 0.33876 0.34192 0.34590 0.35200 0.35532 0.36177 0.36552 0.36772 0.36923 0.37263 0.37653 0.38513 0.39037 0.39242 0.39596 0.40043 0.40068 0.41413 0.41587 0.41864 0.42604 0.42734 0.43432 0.43731 0.44954 0.45038 0.45485 0.46133 0.46317 0.46836 0.47420 0.47783 0.48202 0.48914 0.50450 0.51187 0.51782 0.52446 0.52872 0.53388 0.55065 0.55713 0.56506 0.57636 0.57871 0.59084 0.59451 0.60039 0.60705 0.61790 0.63110 0.64287 0.64731 0.65863 0.66633 0.67389 0.68253 0.68628 0.70007 0.72147 0.75491 0.76431 0.76905 0.78216 0.79036 0.79768 0.81612 0.82149 0.82928 0.83556 0.84183 0.85491 0.86044 0.88787 0.89888 0.91895 0.92429 0.92664 0.93555 0.94190 0.94637 0.95157 0.95916 0.96433 0.97953 0.98445 0.99633 1.01471 1.02875 1.03261 1.03989 1.04741 1.06513 1.07509 1.08174 1.09283 1.09889 1.10982 1.11135 1.11609 1.12494 1.13222 1.13731 1.14140 1.14343 1.15426 1.16164 1.16526 1.18071 1.18548 1.20205 1.21530 1.21883 1.21988 1.22741 1.25346 1.27102 1.27808 1.28459 1.29846 1.30742 1.32386 1.33460 1.39412 1.40486 1.46117 1.48027 1.52996 1.55800 1.71377 1.79530 1.83475 22.28209 22.44278 22.50346 22.51514 22.54484 22.55217 22.57748 22.59702 22.60917 22.62056 22.62708 22.64072 22.64472 22.66658 22.66944 22.67984 22.71098 22.71573 22.72482 22.74153 22.75522 22.78034 22.82394 22.83208 31.53458 41.54931 41.55392 41.60267 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 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 H H H H -0.420889 -0.309527 -0.314052 -0.281712 -0.119732 -0.264475 -0.550676 0.106753 0.378188 -0.051831 0.180906 -0.731024 -0.715653 -0.438316 -0.405231 -0.082018 0.270332 0.392486 0.092457 -0.615424 0.145397 -0.413645 -0.839144 0.170061 -0.246699 -0.378555 -0.520948 -0.519542 0.226300 0.247392 0.215934 0.214232 0.241081 0.208008 0.197763 0.241663 0.207931 0.234480 0.243296 0.234901 0.252535 0.371375 0.260497 0.269401 0.252917 0.232931 0.249099 0.230184 0.253423 0.211599 0.226917 0.261447 0.213213 0.226035 0.257956 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 28 O O O N C C C C C C C C C C C C C C C C C C C C C C C C -0.049514 -0.309527 -0.314052 -0.040630 0.106568 -0.017084 -0.120510 0.106753 0.378188 -0.051831 0.180906 -0.083589 -0.029946 -0.203414 -0.152696 -0.082018 0.270332 0.392486 0.092457 -0.354928 0.145397 -0.144243 -0.104197 0.170061 -0.016515 -0.125131 0.179016 0.177662 0.00000 -4.11116997e-01 -3.65012350e-01 4.36568580e-01 4.06691478e+02 -5.57075247e+00 2.72968473e+02 1.13466132e+01 6.32567357e+00 1.96047746e+02 -12.0779 -4.3552 -0.0006 -0.0003 0.0006 4.1744 21.8765 25.8611 31.7146 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 21.6537 25.3660 31.6804 45.4878 75.4945 90.0370 99.2690 109.0860 122.6530 131.6374 147.3815 149.4138 154.6742 156.9719 163.5195 175.3888 182.7446 203.9870 216.6313 227.0194 231.1834 241.5904 247.2437 287.6668 296.5750 305.9651 323.6640 338.9655 356.0326 367.8505 395.2780 404.2455 426.7401 451.9805 453.8050 474.2863 478.1264 491.7291 504.7119 516.5027 530.8968 551.5590 567.9355 571.3232 593.2155 609.8147 634.9271 658.1240 666.6141 675.3696 682.6180 716.0102 741.6413 770.7124 774.7296 793.7091 814.2845 822.5701 833.6672 851.0509 891.5599 894.8574 903.1979 911.5759 913.7629 932.3985 947.5784 952.8319 976.0433 986.3528 993.2313 1023.2205 1034.4022 1043.2518 1044.0764 1050.4743 1074.9706 1090.1023 1101.0282 1107.2237 1109.1117 1110.5098 1143.5170 1150.9751 1155.8401 1159.0354 1170.2728 1177.2353 1185.6526 1192.9761 1204.0619 1207.0444 1215.0183 1233.2414 1258.6618 1277.9071 1284.1190 1298.9198 1317.8449 1333.4687 1340.4971 1348.5242 1361.1546 1372.4580 1376.0227 1378.2171 1387.2023 1394.8255 1402.0237 1422.8231 1426.6372 1429.0413 1437.5504 1445.6623 1450.2214 1453.9215 1455.6940 1464.6505 1469.9495 1470.0188 1471.8637 1476.3868 1477.9116 1479.4955 1479.9214 1485.7025 1512.9573 1563.1021 1572.9614 1593.1250 1610.7765 1620.8837 2943.0271 2966.6684 2968.2679 2971.3103 2979.3049 2989.1379 2993.7876 3009.4620 3013.7022 3058.5926 3064.3352 3073.5263 3075.5153 3088.4772 3089.4049 3093.4792 3104.1265 3116.9852 3118.7119 3118.9183 3137.2416 3145.6645 3148.0315 3159.6845 3171.3040 3402.5893 3490.2748 4.4683 4.2598 4.5318 3.8818 3.4897 3.6771 1.1231 3.2430 3.0961 2.4853 1.3824 2.1869 2.5042 2.0529 1.4697 3.6640 3.7749 1.8516 3.6572 1.1705 1.3666 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