Gaussian 09 GINC-KIMIK2072 CBGUSER 000025876 EM64L-G09RevD.01 29-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 308.24819999999977 0 1 AuxInfo=1/0/N:10,11,25,24,20,7,23,22,21,16,5,9,13,14,17,18,15,6,19,12,8,4,3,2,1/E:(1,2)(13,14)(15,16)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,17.2,19.3,20.3,21.3,23.1/rA:53ONN1CCCCC3CCCC3CCC2C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s2s7;s6;s6;s8;s2;s2;s3s4;s8;s1s13;s1s14;s12;s16;s12;s19s20;s19;s21;s23s24;s5;s5;s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s16;s17;s17;s18;s18;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29174.inp" -scrdir="/scratch/" chk=000025876.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 000025876 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 16 14 14 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 1 15.9949146 14.0030740 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 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 17 18 9 13 14 15 5 6 8 15 7 26 27 10 11 28 9 29 30 12 16 31 32 33 34 35 36 37 38 19 21 17 39 40 18 41 42 20 43 44 45 46 47 22 23 22 48 24 49 50 25 51 25 52 53 1.428 1.428 1.4614 1.4694 1.4696 1.1611 1.5712 1.5879 1.547 1.4915 1.543 1.1002 1.0835 1.5388 1.5405 1.0834 1.5317 1.0933 1.0977 1.3789 1.3733 1.0974 1.0979 1.0947 1.0961 1.0942 1.0938 1.0964 1.0942 1.4151 1.4044 1.5261 1.0978 1.0913 1.526 1.0959 1.0979 1.3917 1.0818 1.0962 1.0948 1.0947 1.0969 1.4044 1.4044 1.3952 1.0863 1.3952 1.0744 1.0881 1.3951 1.088 1.3917 1.0864 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 9 9 13 5 5 5 6 6 8 4 4 4 7 7 26 4 4 4 10 10 11 5 5 5 9 9 29 4 4 12 2 2 2 7 7 31 6 6 6 33 33 34 6 6 6 36 36 37 8 8 19 2 2 2 17 17 39 2 2 2 18 18 41 8 8 20 1 1 1 13 13 44 1 1 1 14 14 46 12 12 22 16 16 22 12 12 24 19 19 20 19 19 25 21 21 25 23 23 24 1 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 18 13 14 14 6 8 15 8 15 15 7 26 27 26 27 27 10 11 28 11 28 28 9 29 30 29 30 30 12 16 16 7 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 19 21 21 17 39 40 39 40 40 18 41 42 41 42 42 20 43 43 13 44 45 44 45 45 14 46 47 46 47 47 22 23 23 22 48 48 24 49 49 20 50 50 25 51 51 25 52 52 24 53 53 110.8211 110.7985 110.7956 110.0375 109.8947 109.5738 106.9114 109.0003 108.3819 113.0352 115.1547 107.9375 115.5761 104.7632 108.901 103.2514 114.2606 113.2107 114.5447 108.394 102.3626 102.9323 112.7643 111.9087 108.6361 111.1707 106.969 104.93 120.278 115.484 124.2379 111.9564 109.5062 111.0716 108.3368 108.8884 106.9165 111.6898 110.7093 111.655 107.3482 108.2633 106.9551 111.597 110.5434 112.1707 106.3811 108.7192 107.1645 117.5499 123.1701 119.2801 109.823 110.3445 112.5475 109.3971 106.4234 108.1894 109.848 110.3239 110.2887 108.91 109.3619 108.0701 118.2162 125.8663 115.9175 110.3704 109.2878 107.7079 111.7511 109.9654 107.6358 110.3948 107.6924 109.4886 109.9086 111.6356 107.6013 119.2677 119.2749 121.4574 120.0429 120.084 119.8731 120.6788 127.8751 111.4285 120.6854 120.5337 118.7809 120.6807 120.533 118.7863 120.0385 120.1069 119.8535 120.0472 119.9489 120.0039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A101 A102 3 3 15 15 4 4 30 30 -1 -2 180.1183 estimate D2E/DX2|estimate D2E/DX2 179.1567 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 D142 D143 D144 D145 D146 18 18 18 17 17 17 13 13 13 14 14 14 9 9 9 14 14 14 9 9 9 13 13 13 6 6 6 8 8 8 15 15 15 5 5 5 8 8 8 15 15 15 5 5 6 6 15 15 4 4 4 26 26 26 27 27 27 4 4 4 11 11 11 28 28 28 4 4 4 10 10 10 28 28 28 5 5 5 29 29 29 30 30 30 4 4 16 16 4 4 12 12 8 8 21 21 8 8 19 19 2 2 2 39 39 39 40 40 40 2 2 2 41 41 41 42 42 42 8 8 43 43 12 12 23 23 12 12 22 22 16 16 48 48 12 12 49 49 19 19 51 51 21 21 52 52 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 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 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 17 17 17 18 18 18 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 16 16 16 16 19 19 19 19 21 21 21 21 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 25 25 25 25 13 44 45 14 46 47 7 31 32 7 31 32 17 39 40 17 39 40 18 41 42 18 41 42 7 26 27 7 26 27 7 26 27 10 11 28 10 11 28 10 11 28 12 16 12 16 12 16 9 29 30 9 29 30 9 29 30 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 2 31 32 2 31 32 2 31 32 19 21 19 21 20 43 20 43 22 23 22 23 24 49 24 49 1 44 45 1 44 45 1 44 45 1 46 47 1 46 47 1 46 47 22 48 22 48 20 50 20 50 25 51 25 51 19 50 19 50 25 52 25 52 24 53 24 53 23 53 23 53 59.7706 -63.5104 179.8303 -59.7229 -179.7183 63.5647 59.1976 179.3742 -62.7663 -178.3694 -58.1928 59.6667 179.526 58.8499 -62.1095 56.6526 -64.0234 175.0172 -179.4821 60.4436 -58.8693 -56.607 -176.6814 64.0057 179.1849 -64.2046 50.7589 59.4393 176.0498 -68.9867 -63.3925 53.218 168.1815 178.9727 54.232 -63.383 -60.933 174.3263 56.7113 62.4696 -62.2711 -179.8861 60.8994 -119.1158 -59.3927 120.5921 -179.9785 0.0063 -176.3418 -50.1204 65.2639 65.2588 -168.5198 -53.1355 -44.6662 81.5552 -163.0605 -62.4705 177.9629 58.9149 64.7898 -54.7767 -173.8247 173.1105 53.5439 -65.5041 -64.9632 176.8551 57.3153 167.1761 48.9944 -70.5454 59.246 -58.9357 -178.4755 60.7085 -60.1482 -176.0856 -65.9077 173.2356 57.2982 -179.9266 59.2167 -56.7207 179.9668 -0.0277 -0.0165 179.9889 -179.9445 0.0363 0.0395 -179.9796 -0.0155 179.9947 179.9793 -0.0105 -179.9816 -1.6464 0.0239 178.3591 -58.0328 63.8042 -176.7243 63.214 -174.949 -55.4775 179.8811 -58.2819 61.1896 57.9326 176.5847 -64.0984 178.8624 -62.4855 56.8314 -63.2386 55.4135 174.7304 -0.0301 179.9809 179.9871 -0.0018 0.0235 -179.9943 -179.9868 -0.0047 -0.0137 -179.9601 179.9966 0.0503 -0.0004 -179.9828 179.9886 0.0062 -0.0129 179.5836 -178.6013 0.9953 0.025 -179.8631 179.9723 0.0841 -0.0116 179.8764 -179.6092 0.2789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 313 318 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 53 53 53 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= 21321 NPrTT= 107562 LenC2= 19132 LenP2D= 59752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 3.45D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 313 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00223 0.00237 0.00257 0.00317 0.00391 0.00506 0.00605 0.00742 0.00984 0.01161 0.01375 0.01624 0.01999 0.02029 0.02079 0.02092 0.02097 0.02098 0.02157 0.02163 0.02169 0.02175 0.02180 0.02260 0.02293 0.02348 0.03217 0.03297 0.03369 0.04063 0.04199 0.04398 0.04586 0.04719 0.04780 0.05002 0.05038 0.05147 0.05245 0.05325 0.05338 0.05432 0.05581 0.05590 0.05605 0.05764 0.06041 0.06306 0.06346 0.07262 0.07837 0.08182 0.08340 0.08541 0.08558 0.08899 0.09023 0.09093 0.09353 0.09618 0.10874 0.11597 0.11678 0.12068 0.12502 0.12879 0.13301 0.14124 0.14840 0.15915 0.15985 0.15994 0.16000 0.16000 0.16000 0.16004 0.16006 0.16016 0.16045 0.16081 0.16109 0.16221 0.17417 0.17893 0.18115 0.21153 0.21553 0.21997 0.22013 0.22110 0.22338 0.22514 0.23631 0.24029 0.24826 0.24936 0.25627 0.26495 0.27984 0.28413 0.28450 0.28703 0.28839 0.29726 0.30479 0.32208 0.32847 0.33554 0.33709 0.33879 0.33907 0.33954 0.33958 0.33996 0.34080 0.34101 0.34130 0.34181 0.34237 0.34269 0.34275 0.34315 0.34332 0.34414 0.34431 0.34574 0.34672 0.34872 0.35039 0.35045 0.35196 0.35221 0.35254 0.35297 0.35401 0.36324 0.36578 0.37137 0.37827 0.38298 0.40165 0.41052 0.42665 0.43851 0.44057 0.45544 0.45901 0.46123 0.46520 0.47337 0.51003 0.60474 1.24417 RFO step: Lambda=-2.68815622D-08. 1 2 0.00043176 0.00000008 0.00000005 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 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 D142 D143 D144 D145 D146 2.78264 2.78190 2.80950 2.81122 2.80967 2.25577 2.98479 3.02076 2.94636 2.81303 2.91503 2.09031 2.08232 2.92409 2.92283 2.08860 2.91849 2.08961 2.09353 2.75242 2.65177 2.09419 2.11687 2.08998 2.08828 2.08588 2.08571 2.08886 2.08961 2.75481 2.72228 2.90350 2.11637 2.08718 2.90471 2.09172 2.11627 2.69570 2.06845 2.10056 2.08326 2.08390 2.10135 2.70693 2.71206 2.62841 2.06923 2.63957 2.05995 2.07170 2.63389 2.07237 2.69793 2.07063 2.06953 1.91174 1.97178 1.95480 1.91683 1.95983 1.95717 1.83179 1.93907 1.85091 1.91868 1.99560 1.88877 1.92875 1.89496 1.89133 1.85940 1.94560 1.97107 1.85504 1.92517 1.87742 1.88479 1.95124 1.92713 1.92046 1.92169 1.88689 1.85348 2.14212 2.07557 2.06549 1.97538 1.87258 1.94233 1.90247 1.90312 1.86412 1.93812 1.91634 1.95453 1.88043 1.88759 1.88447 1.96467 1.90958 1.94358 1.87450 1.89123 1.87699 2.06972 2.17993 2.03352 1.92186 1.93805 1.91330 1.90777 1.89677 1.88528 1.92185 1.90131 1.94619 1.91025 1.89975 1.88388 2.14161 2.08138 2.06020 1.94659 1.91531 1.84173 1.90853 1.93875 1.91193 1.94128 1.84196 1.91435 1.94056 1.91135 1.91327 2.10056 2.09657 2.08605 2.09325 2.08221 2.10772 2.13081 2.09789 2.05447 2.09573 2.07593 2.11152 2.11783 2.06352 2.10183 2.10802 2.08650 2.08867 2.07961 2.10645 2.09712 3.13384 3.07441 1.00234 -1.11533 3.10940 -1.00571 -3.11215 1.11136 1.22096 -2.96288 -0.92947 -2.88659 -0.78724 1.24616 -3.08826 1.07943 -1.00234 0.99875 -1.11675 3.08467 3.07223 0.97721 -1.10018 -1.00514 -3.10016 1.10563 3.10234 -1.06679 0.96299 0.90444 3.01849 -1.23492 -1.17798 0.93607 2.96585 3.08009 0.90114 -1.16235 -0.99539 3.10885 1.04535 1.08891 -1.09004 3.12966 1.07905 -2.06568 -1.13011 2.00834 3.10974 -0.03499 -3.07146 -0.92561 1.11479 1.10109 -3.03624 -0.99584 -0.91189 1.23396 -3.00882 -1.12904 3.07639 0.98314 1.07534 -1.00241 -3.09566 3.12704 1.04928 -1.04397 -1.10896 3.09156 1.01901 2.98422 0.90155 -1.17101 0.93708 -1.14558 3.06504 1.04050 -1.04174 -3.07076 -1.10844 3.09251 1.06348 -3.12621 1.07474 -0.95429 3.13464 -0.00987 -0.00383 3.13485 -3.13493 0.00431 0.00366 -3.14029 0.00145 -3.13997 -3.13747 0.00430 3.14059 -0.00798 -0.00386 3.13075 -1.00861 1.11299 -3.05791 1.12488 -3.03670 -0.92442 -3.10455 -0.98295 1.12933 1.01921 3.06657 -1.09962 3.10881 -1.12701 0.98999 -1.11917 0.92819 3.04519 -0.00093 3.14020 -3.14019 0.00094 0.00129 -3.14023 -3.14047 0.00119 -0.00144 3.13939 3.14032 -0.00203 -0.00161 3.13991 3.14045 -0.00121 0.00049 -3.13869 -3.13429 0.00972 -0.00207 3.14071 3.14030 -0.00010 0.00258 -3.14019 -3.14143 -0.00102 -0.00001 -0.00003 -0.00005 -0.00003 -0.00003 -0.00004 0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 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0.00006 0.00005 0.00004 0.00002 0.00008 0.00006 0.00000 -0.00005 -0.00004 -0.00009 -0.00006 -0.00006 -0.00001 -0.00010 -0.00010 -0.00005 -0.00012 -0.00012 -0.00007 -0.00012 -0.00013 -0.00016 -0.00009 -0.00011 -0.00013 -0.00013 -0.00015 -0.00017 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00005 0.00003 -0.00002 0.00002 -0.00005 -0.00001 -0.00005 -0.00003 -0.00004 -0.00003 -0.00001 -0.00002 0.00004 0.00002 -0.00003 0.00001 -0.00007 -0.00004 0.00004 0.00001 0.00006 0.00003 2.78262 2.78181 2.80934 2.81111 2.80956 2.25573 2.98481 3.02065 2.94637 2.81302 2.91500 2.09029 2.08229 2.92410 2.92284 2.08855 2.91845 2.08958 2.09353 2.75238 2.65172 2.09418 2.11687 2.08997 2.08826 2.08586 2.08569 2.08884 2.08960 2.75479 2.72226 2.90349 2.11636 2.08717 2.90473 2.09171 2.11625 2.69565 2.06844 2.10054 2.08324 2.08389 2.10133 2.70690 2.71202 2.62841 2.06922 2.63957 2.05992 2.07170 2.63388 2.07237 2.69789 2.07061 2.06952 1.91179 1.97186 1.95488 1.91687 1.95981 1.95723 1.83178 1.93903 1.85088 1.91870 1.99560 1.88874 1.92876 1.89500 1.89135 1.85936 1.94558 1.97098 1.85508 1.92520 1.87742 1.88483 1.95121 1.92710 1.92056 1.92166 1.88689 1.85347 2.14216 2.07547 2.06555 1.97532 1.87258 1.94243 1.90247 1.90309 1.86411 1.93812 1.91634 1.95455 1.88042 1.88759 1.88447 1.96468 1.90960 1.94355 1.87449 1.89123 1.87701 2.06969 2.17997 2.03353 1.92183 1.93805 1.91334 1.90774 1.89682 1.88525 1.92184 1.90136 1.94621 1.91022 1.89976 1.88386 2.14157 2.08143 2.06018 1.94653 1.91532 1.84171 1.90857 1.93878 1.91193 1.94130 1.84196 1.91438 1.94052 1.91134 1.91327 2.10056 2.09657 2.08606 2.09326 2.08221 2.10772 2.13080 2.09794 2.05442 2.09574 2.07595 2.11149 2.11783 2.06354 2.10181 2.10801 2.08650 2.08867 2.07962 2.10643 2.09713 3.13367 3.07419 1.00236 -1.11533 3.10939 -1.00565 -3.11204 1.11145 1.22095 -2.96292 -0.92948 -2.88642 -0.78710 1.24634 -3.08795 1.07980 -1.00197 0.99886 -1.11657 3.08484 3.07203 0.97703 -1.10037 -1.00514 -3.10014 1.10564 3.10269 -1.06641 0.96330 0.90480 3.01889 -1.23458 -1.17768 0.93641 2.96612 3.08051 0.90161 -1.16190 -0.99493 3.10935 1.04584 1.08936 -1.08954 3.13014 1.07918 -2.06554 -1.12998 2.00849 3.10991 -0.03480 -3.07140 -0.92563 1.11481 1.10116 -3.03625 -0.99582 -0.91181 1.23397 -3.00878 -1.12919 3.07626 0.98301 1.07508 -1.00265 -3.09590 3.12684 1.04910 -1.04415 -1.10893 3.09158 1.01900 2.98431 0.90164 -1.17094 0.93714 -1.14554 3.06507 1.04020 -1.04200 -3.07100 -1.10866 3.09232 1.06332 -3.12640 1.07459 -0.95442 3.13458 -0.00997 -0.00391 3.13473 -3.13489 0.00434 0.00372 -3.14024 0.00149 -3.13995 -3.13739 0.00436 3.14059 -0.00803 -0.00391 3.13066 -1.00867 1.11294 -3.05792 1.12478 -3.03680 -0.92447 -3.10467 -0.98307 1.12926 1.01909 3.06644 -1.09978 3.10872 -1.12712 0.98985 -1.11930 0.92804 3.04502 -0.00092 3.14020 -3.14018 0.00095 0.00132 -3.14022 -3.14043 0.00122 -0.00147 3.13941 3.14027 -0.00204 -0.00166 3.13988 3.14041 -0.00124 0.00048 -3.13871 -3.13425 0.00974 -0.00210 3.14072 3.14023 -0.00014 0.00262 -3.14018 -3.14137 -0.00099 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000007 0.001749 0.000432 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.750978e-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 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 17 18 9 13 14 15 5 6 8 15 7 26 27 10 11 28 9 29 30 12 16 31 32 33 34 35 36 37 38 19 21 17 39 40 18 41 42 20 43 44 45 46 47 22 23 22 48 24 49 50 25 51 25 52 53 1.4725 1.4721 1.4867 1.4876 1.4868 1.1937 1.5795 1.5985 1.5591 1.4886 1.5426 1.1061 1.1019 1.5474 1.5467 1.1052 1.5444 1.1058 1.1078 1.4565 1.4033 1.1082 1.1202 1.106 1.1051 1.1038 1.1037 1.1054 1.1058 1.4578 1.4406 1.5365 1.1199 1.1045 1.5371 1.1069 1.1199 1.4265 1.0946 1.1116 1.1024 1.1028 1.112 1.4324 1.4352 1.3909 1.095 1.3968 1.0901 1.0963 1.3938 1.0967 1.4277 1.0957 1.0951 -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 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 17 9 9 13 5 5 5 6 6 8 4 4 4 7 7 26 4 4 4 10 10 11 5 5 5 9 9 29 4 4 12 2 2 2 7 7 31 6 6 6 33 33 34 6 6 6 36 36 37 8 8 19 2 2 2 17 17 39 2 2 2 18 18 41 8 8 20 1 1 1 13 13 44 1 1 1 14 14 46 12 12 22 16 16 22 12 12 24 19 19 20 19 19 25 21 21 25 23 23 24 1 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 18 13 14 14 6 8 15 8 15 15 7 26 27 26 27 27 10 11 28 11 28 28 9 29 30 29 30 30 12 16 16 7 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 19 21 21 17 39 40 39 40 40 18 41 42 41 42 42 20 43 43 13 44 45 44 45 45 14 46 47 46 47 47 22 23 23 22 48 48 24 49 49 20 50 50 25 51 51 25 52 52 24 53 53 109.5344 112.9747 112.002 109.8261 112.2898 112.1375 104.9537 111.1005 106.0492 109.9322 114.3394 108.2187 110.5094 108.5734 108.3652 106.5356 111.4744 112.9343 106.2858 110.3042 107.568 107.9905 111.7979 110.4163 110.0344 110.1045 108.111 106.1968 122.7344 118.9215 118.3438 113.1807 107.2907 111.2874 109.0037 109.0407 106.8062 111.0463 109.7982 111.9864 107.7405 108.1508 107.9724 112.5673 109.4107 111.359 107.4008 108.3598 107.5437 118.5864 124.9011 116.5124 110.1145 111.0419 109.6241 109.3074 108.6767 108.0183 110.1141 108.9369 111.5087 109.4493 108.8479 107.9385 122.705 119.2543 118.0405 111.5316 109.7389 105.5234 109.3509 111.082 109.5456 111.2274 105.5366 109.684 111.1861 109.512 109.6221 120.3534 120.1247 119.5219 119.9346 119.3018 120.7636 122.0862 120.2001 117.7126 120.0764 118.9423 120.9813 121.3427 118.2311 120.4262 120.7804 119.5475 119.6719 119.1531 120.6906 120.1563 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A101 3 15 4 30 -1 179.556 -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 D141 D142 D143 D144 D145 18 18 18 17 17 17 13 13 13 14 14 14 9 9 9 14 14 14 9 9 9 13 13 13 6 6 6 8 8 8 15 15 15 5 5 5 8 8 8 15 15 15 5 5 6 6 15 15 4 4 4 26 26 26 27 27 27 4 4 4 11 11 11 28 28 28 4 4 4 10 10 10 28 28 28 5 5 5 29 29 29 30 30 30 4 4 16 16 4 4 12 12 8 8 21 21 8 8 19 19 2 2 2 39 39 39 40 40 40 2 2 2 41 41 41 42 42 42 8 8 43 43 12 12 23 23 12 12 22 22 16 16 48 48 12 12 49 49 19 19 51 51 21 21 52 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 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 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 17 17 17 18 18 18 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 16 16 16 16 19 19 19 19 21 21 21 21 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 25 25 25 13 44 45 14 46 47 7 31 32 7 31 32 17 39 40 17 39 40 18 41 42 18 41 42 7 26 27 7 26 27 7 26 27 10 11 28 10 11 28 10 11 28 12 16 12 16 12 16 9 29 30 9 29 30 9 29 30 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 2 31 32 2 31 32 2 31 32 19 21 19 21 20 43 20 43 22 23 22 23 24 49 24 49 1 44 45 1 44 45 1 44 45 1 46 47 1 46 47 1 46 47 22 48 22 48 20 50 20 50 25 51 25 51 19 50 19 50 25 52 25 52 24 53 24 53 23 53 23 57.4301 -63.9035 178.1553 -57.623 -178.313 63.6762 69.9557 -169.7603 -53.2549 -165.3895 -45.1056 71.3998 -176.9443 61.8467 -57.4299 57.224 -63.985 176.7384 176.0259 55.99 -63.0356 -57.5904 -177.6262 63.3481 177.7513 -61.1224 55.1752 51.8205 172.9469 -70.7555 -67.4934 53.633 169.9305 176.4761 51.6317 -66.5977 -57.0319 178.1238 59.8943 62.3899 -62.4544 179.3161 61.8252 -118.3548 -64.7508 115.0692 178.175 -2.005 -175.9818 -53.0336 63.8728 63.088 -173.9639 -57.0575 -52.2473 70.7008 -172.3928 -64.6893 176.2643 56.3298 61.6125 -57.4338 -177.3683 179.1659 60.1195 -59.815 -63.5385 177.1335 58.3847 170.9831 51.6551 -67.0937 53.6909 -65.6371 175.6141 59.6162 -59.6871 -175.9418 -63.5089 177.1877 60.933 -179.1185 61.5781 -54.6766 179.6018 -0.5655 -0.2192 179.6135 -179.618 0.2467 0.2099 -179.9253 0.0831 -179.907 -179.7636 0.2463 179.9427 -0.4571 -0.2214 179.3787 -57.7891 63.7698 -175.2052 64.4509 -173.9903 -52.9653 -177.8779 -56.319 64.706 58.3964 175.7016 -63.0033 178.1217 -64.5731 56.7221 -64.1238 53.1814 174.4765 -0.0534 179.9202 -179.9197 0.0539 0.0741 -179.9218 -179.9358 0.0683 -0.0827 179.8737 179.9272 -0.1165 -0.0922 179.9036 179.9346 -0.0696 0.0281 -179.8335 -179.5816 0.5569 -0.1186 179.9495 179.9259 -0.006 0.148 -179.9197 -179.9906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.24819999999977 AuxInfo=1/0/N:10,11,25,24,20,7,23,22,21,16,5,9,13,14,17,18,15,6,19,12,8,4,3,2,1/E:(1,2)(13,14)(15,16)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,17.2,19.3,20.3,21.3,23.1/rA:53ONN1CCCCC3CCCC3CCC2C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s2s7;s6;s6;s8;s2;s2;s3s4;s8;s1s13;s1s14;s12;s16;s12;s19s20;s19;s21;s23s24;s5;s5;s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s16;s17;s17;s18;s18;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2890901 0.1797213 0.1429712 -9.93443 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AuxInfo=1/0/N:10,11,25,24,20,7,23,22,21,16,5,9,13,14,17,18,15,6,19,12,8,4,3,2,1/E:(1,2)(13,14)(15,16)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,17.2,19.3,20.3,21.3,23.1/rA:53ONN1CCCCC3CCCC3CCC2C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s2s7;s6;s6;s8;s2;s2;s3s4;s8;s1s13;s1s14;s12;s16;s12;s19s20;s19;s21;s23s24;s5;s5;s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s16;s17;s17;s18;s18;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2717523 0.1719814 0.1332004 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= 297 297 297 297 297 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 21321 NPrTT= 107562 LenC2= 18960 LenP2D= 58827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 3.55D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 294 295 295 295 296 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1037.96301698986 -1038.11530363895 -0.152286649081 -1038.30217306015 -0.186869421208 -1037.57319881635 0.728974243808 -1038.28067593617 -0.707477119828 -1038.37744374730 -0.096767811131 -1038.37781710162 -0.000373354311 -1038.37794307206 -0.000125970443 -1038.37796311598 -0.000020043917 -1038.37786197519 0.000101140789 -1038.37786995102 -0.000007975833 -1038.37786418078 0.000005770238 -1038.37787106189 -0.000006881105 -1038.37787137966 -0.000000317773 -1038.37787138351 -0.000000003847 -1038.37787138375 -0.000000000244 -1038.37787138380 -0.000000000047 -1038.37787138380 -0.000000000001 -1038.37787138 18 1.034645319537e+03 -6.981458166496e+03 2.624590580966e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303236 IEndB= 303236 NGot= 402653184 MDV= 402460531 LenX= 402460531 LenY= 402366454 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. -4.37141299e-01 6.98113554e-01 6.39078251e-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 8 7 7 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 1 -0.027801669 0.017551850 -0.007934929 0.005727876 -0.001263475 0.007006427 0.036937892 -0.049887829 -0.034567537 -0.012983165 0.006383647 0.019563569 -0.001719357 -0.024391330 -0.011538928 0.020092945 -0.017873273 0.012950002 0.007701276 -0.004232279 -0.001451038 0.023163223 -0.073075436 -0.003066652 0.013084212 -0.000717016 0.005259610 0.002580669 0.000373513 -0.008416394 -0.001901027 -0.003531656 -0.001881002 -0.008019800 0.005163561 0.010088690 -0.001588885 0.010653582 0.011322295 0.000583509 0.001711615 0.011816193 -0.039148648 0.056631006 0.039262042 0.005724994 0.007757555 -0.011851739 0.009662349 0.005343601 -0.007013175 -0.005851504 -0.013907003 0.001856397 -0.000759059 0.012152493 -0.003477553 0.000247970 0.027895246 -0.011888160 -0.026559970 0.019692586 0.027953554 0.013500406 0.000895786 -0.020312552 -0.012337625 0.016805356 0.011140867 0.001191400 -0.016127077 0.004330875 0.001412263 0.024525810 -0.011505213 0.002961011 -0.005377976 0.002923421 -0.001984563 0.011305792 0.003992906 -0.013694444 0.010759117 -0.005368874 0.000111451 0.007118982 -0.002162807 0.004054969 -0.004768336 -0.004017157 -0.002455921 -0.005562181 0.004504284 -0.004847367 -0.001740861 -0.013809719 0.005108914 -0.004319958 -0.004094714 -0.000256301 -0.000710482 0.005971176 0.001388817 0.006081423 -0.004251770 -0.006627470 -0.003683668 0.000114815 0.003575020 0.002168013 0.004700216 0.002727524 -0.006240668 -0.003940631 -0.004750481 0.001489096 -0.013017806 0.008500596 -0.002126935 0.000052525 0.002229851 -0.006780404 0.002512421 -0.007935597 -0.001474629 -0.011366372 0.000565787 -0.011283141 0.004020280 0.008050730 -0.001389088 0.008299382 -0.002872340 0.004782600 -0.003214756 -0.006615428 0.000795706 -0.001486166 0.006692070 -0.002577491 0.008983992 0.003247315 0.001379127 -0.005298932 0.005010964 -0.010741439 -0.003989160 -0.001337208 0.006136679 -0.000396631 0.001885841 0.004034633 -0.004399029 -0.002834205 -0.001574261 0.005147081 -0.002839810 0.005769518 0.001946372 0.073075436 0.013731091 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1038.41596889086 -1038.41598303904 -0.000014148179 -1038.41598287870 0.000000160336 -1038.41598314038 -0.000000261674 -1038.41598315337 -0.000000012998 -1038.41598315698 -0.000000003606 -1038.41598315779 -0.000000000807 -1038.41598315786 -0.000000000070 -1038.41598315783 0.000000000027 -1038.41598316 9 1.032933965868e+03 -6.879085671684e+03 2.574486323588e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303236 IEndB= 303236 NGot= 402653184 MDV= 402460531 LenX= 402460531 LenY= 402366454 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.756986 -14.010532 -13.994773 -9.961344 -9.943912 -9.938787 -9.937020 -9.932557 -9.931994 -9.927025 -9.922993 -9.922277 -9.921070 -9.918901 -9.916548 -9.916146 -9.915728 -9.914815 -9.914162 -9.913713 -9.910521 -9.904504 -9.896176 -9.887722 -9.882967 -0.930382 -0.840234 -0.838017 -0.806682 -0.772186 -0.750900 -0.713017 -0.708572 -0.697183 -0.681608 -0.676717 -0.655276 -0.624276 -0.617829 -0.585315 -0.582083 -0.572752 -0.563711 -0.544617 -0.533109 -0.524107 -0.499514 -0.473943 -0.468459 -0.453342 -0.449111 -0.434177 -0.426970 -0.421615 -0.418793 -0.412802 -0.410147 -0.400463 -0.398342 -0.391288 -0.382159 -0.380914 -0.374488 -0.364286 -0.359648 -0.356544 -0.351940 -0.351170 -0.342716 -0.337824 -0.335652 -0.326979 -0.319373 -0.314223 -0.310677 -0.308890 -0.304575 -0.303776 -0.302789 -0.297919 -0.295639 -0.287638 -0.282187 -0.278279 -0.277824 -0.259128 -0.254884 -0.232149 -0.203947 -0.200853 -0.171240 -0.080849 -0.053172 -0.021677 -0.011864 -0.006046 0.038607 0.053538 0.064468 0.068560 0.082261 0.085218 0.097744 0.098885 0.101081 0.103985 0.105394 0.111712 0.115017 0.115875 0.120124 0.122014 0.125049 0.125438 0.133673 0.135052 0.141014 0.144242 0.149139 0.150412 0.157838 0.158935 0.164609 0.165211 0.169281 0.170233 0.177194 0.181326 0.183113 0.185118 0.189417 0.191217 0.193659 0.200539 0.205563 0.208570 0.211552 0.216712 0.218144 0.223332 0.227675 0.234204 0.237216 0.243174 0.249437 0.252744 0.260653 0.266966 0.267945 0.276303 0.280313 0.288193 0.289819 0.293805 0.307487 0.309582 0.314727 0.318903 0.324338 0.329410 0.334203 0.336624 0.339901 0.344370 0.350162 0.355037 0.358886 0.361920 0.364924 0.371417 0.374607 0.377512 0.384731 0.387687 0.394209 0.396326 0.400228 0.405527 0.418739 0.419451 0.422118 0.424995 0.433830 0.436385 0.440848 0.452678 0.458806 0.466540 0.468662 0.471697 0.479450 0.493288 0.494402 0.506043 0.512169 0.516797 0.523227 0.530112 0.535120 0.559531 0.568447 0.583228 0.586723 0.595161 0.601116 0.616854 0.618778 0.625360 0.635695 0.640969 0.642666 0.661487 0.671593 0.695449 0.698160 0.710118 0.732665 0.735145 0.744381 0.757836 0.774550 0.792661 0.822030 0.835224 0.842978 0.871921 0.878064 0.898348 0.909009 0.919481 0.920642 0.932995 0.942144 0.950784 0.958757 0.966317 0.979879 0.983649 0.993878 1.000891 1.008595 1.020630 1.035922 1.046958 1.056043 1.057541 1.070188 1.083219 1.092790 1.102002 1.114086 1.128019 1.134470 1.140642 1.146128 1.159864 1.165746 1.171181 1.180617 1.189184 1.194236 1.214220 1.219691 1.226737 1.253460 1.274845 1.284963 1.293445 1.308535 1.331306 1.350662 1.376230 1.383582 1.427376 1.459324 1.482725 1.496847 1.513484 1.523782 1.579490 1.718293 22.305840 22.469050 22.469628 22.526162 22.558660 22.565569 22.571398 22.583161 22.596795 22.607130 22.628425 22.647791 22.654239 22.659100 22.669646 22.675755 22.686451 22.701265 22.733329 22.754455 22.773049 22.796849 31.518398 31.537031 41.529111 29.118272 22.047339 22.049515 15.958380 15.946809 15.958437 15.958319 15.954642 15.953508 15.953345 15.958296 15.957479 15.959035 15.957156 15.954818 15.954521 15.954935 15.953469 15.953464 15.955152 15.953415 15.956452 15.956621 15.956327 15.956289 2.392795 1.846966 2.077183 1.505615 1.486513 1.487849 1.390416 1.564207 1.499362 1.623334 1.559211 1.577617 1.597426 1.387741 1.536335 1.522013 1.499101 1.473170 1.338547 1.367139 1.400555 1.312571 1.304839 1.268017 1.212596 1.125232 1.210959 1.076680 1.258187 1.198466 1.277613 1.125355 1.023422 1.267182 1.259538 1.270864 1.338407 1.316529 1.320369 1.340873 1.043996 1.075677 1.242989 1.249809 1.128936 1.270731 1.264516 1.325909 1.172060 1.384511 1.502762 1.401912 1.165212 1.560795 1.315431 1.331029 1.284178 1.445659 1.480425 1.410730 1.199842 2.015046 1.175806 1.498737 1.968134 1.675359 1.395102 1.423937 1.470241 1.839850 1.795733 1.603098 1.932435 1.108583 1.349595 1.149282 1.184763 1.275643 1.278100 1.216048 1.315954 1.223069 1.249315 1.220779 1.393319 1.196914 1.348479 1.381527 1.242358 1.292656 1.223804 1.163800 1.273240 1.206719 1.220969 1.266625 1.434496 1.354060 1.376802 1.372972 1.213540 1.282432 1.331031 1.304611 1.286103 1.313579 1.350909 1.362610 1.527337 1.275631 1.260763 1.421900 1.438980 1.469625 1.303831 1.314674 1.251717 1.348950 1.319507 1.372633 1.322603 1.493421 1.554972 1.603599 1.415085 1.666223 1.403248 1.579940 1.614710 1.827087 1.799878 1.692496 1.734328 1.813523 1.536702 1.688352 1.756563 1.661440 1.454824 1.767581 1.663740 1.808473 1.861088 1.812540 2.067597 1.671794 1.709489 1.825494 1.881112 1.826729 2.181598 2.123035 2.253204 2.310027 2.186199 2.091255 2.095728 2.110375 1.949229 1.791261 2.011379 1.982530 1.882002 1.813501 2.059319 1.865860 2.257997 1.863322 1.861505 1.837097 2.134350 2.032108 1.928092 2.101587 1.840320 1.977028 2.039095 2.042686 1.823880 2.171198 2.406074 2.238632 2.084049 2.430023 2.826613 2.037396 2.248770 2.268250 2.958581 2.171411 2.426657 2.063863 2.093069 2.281907 2.489428 2.039033 2.413103 3.071474 2.890341 2.712047 2.627288 2.776396 2.930839 2.794749 2.884297 2.945308 2.959433 2.858882 2.935904 2.853277 2.941727 2.776136 3.047204 3.008138 2.949784 3.055349 3.019650 2.931576 2.949282 2.775163 2.697615 2.921357 2.800163 2.892721 2.710767 2.760044 2.698764 2.684826 2.834709 2.655929 2.724991 2.725152 2.711247 2.689374 2.776686 2.752127 2.613320 2.827178 2.772755 2.733446 3.000256 2.822636 2.905422 2.933087 3.135338 3.026783 2.981538 2.931170 3.120175 3.551510 3.093023 3.144323 3.061185 3.151850 3.485496 5.179963 57.409316 57.405261 57.404068 57.414821 57.412231 57.401642 57.406170 57.406037 57.401187 57.390489 57.406511 57.398743 57.393063 57.402572 57.397494 57.387247 57.396995 57.385156 57.403202 57.401364 57.390385 57.381815 80.058819 80.072639 105.846798 1.032933965868D+03 PT15651.900S 2017-04-29T05:28:38.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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 1.13229 0.85947 0.94154 0.88150 1.07608 1.08042 1.29413 0.27377 0.25354 0.43055 1.15938 0.83086 0.83156 0.75104 0.95129 0.90737 1.16763 0.10106 0.04281 0.33331 1.16034 0.82965 0.94402 0.73976 0.90280 0.95509 0.89157 0.19520 0.18156 0.19602 1.17434 0.81374 0.72068 0.64211 0.87063 0.85355 0.87162 -0.06010 -0.10515 -0.07291 1.17424 0.81407 0.71799 0.70323 0.84683 0.93146 0.89800 0.04153 0.20297 0.16155 1.17431 0.81403 0.72162 0.58928 0.88449 0.89912 0.83558 0.05733 0.05262 0.08215 1.17423 0.81411 0.71819 0.66789 0.86909 0.93326 0.88173 0.07887 0.22787 0.14016 1.17428 0.81362 0.75193 0.38077 0.84477 0.88830 0.89598 0.09305 -0.16177 -0.00690 1.17430 0.81412 0.73230 0.62153 0.86851 0.87787 0.90542 0.07103 0.12925 0.20208 1.17421 0.81424 0.72266 0.70632 0.87056 0.92890 0.92648 0.14370 0.23652 0.21411 1.17421 0.81424 0.72228 0.71092 0.92768 0.88870 0.90976 0.22923 0.16190 0.21906 1.17419 0.81355 0.75258 0.41043 0.85333 0.93316 0.89733 0.13431 -0.15348 0.01353 1.17424 0.81414 0.73207 0.61255 0.95186 0.82052 0.89894 0.16686 0.04302 0.14948 1.17427 0.81416 0.73544 0.59278 0.81049 0.91558 0.93669 0.05981 0.14164 0.16870 1.17461 0.81343 0.78046 0.39373 0.83204 0.87050 0.82646 0.21636 0.21029 0.21892 1.17429 0.81389 0.75200 0.54958 0.83077 0.94230 0.88876 0.19998 0.12238 0.10831 1.17433 0.81410 0.74458 0.60658 0.73981 0.92531 0.95559 0.05954 0.15159 0.18004 1.17433 0.81414 0.74436 0.59686 0.96222 0.75720 0.90127 0.18801 0.05712 0.14188 1.17426 0.81369 0.75747 0.39465 0.83575 0.92657 0.89213 0.10480 -0.27440 -0.03668 1.17436 0.81404 0.75298 0.53459 0.81747 0.92167 0.89044 0.20517 -0.01141 0.18694 1.17429 0.81386 0.75450 0.50179 0.81953 0.95072 0.88020 0.16726 0.15726 0.13697 1.17433 0.81393 0.75032 0.57276 0.81994 0.93746 0.87727 0.19669 0.21433 0.14149 1.17434 0.81393 0.75104 0.56981 0.81715 0.93088 0.88320 0.19560 0.14981 0.18106 1.17435 0.81402 0.75145 0.54246 0.82247 0.92183 0.88937 0.23336 -0.00546 0.20831 1.17437 0.81408 0.75415 0.53121 0.81993 0.93174 0.87814 0.18508 0.09637 0.06733 0.51799 0.25739 0.52044 0.20911 0.52735 0.23336 0.52126 0.23453 0.51715 0.24400 0.52000 0.26519 0.52080 0.27369 0.51414 0.25115 0.51467 0.27140 0.51542 0.24685 0.51838 0.25331 0.51422 0.26868 0.51452 0.24070 0.51819 0.27385 0.52161 0.23576 0.51844 0.26715 0.51781 0.28647 0.51893 0.21127 0.52004 0.27660 0.51990 0.26254 0.52017 0.26303 0.51906 0.29020 0.52074 0.24320 0.52709 0.22832 0.51932 0.23504 0.51953 0.23378 0.52152 0.23394 0.52043 0.24146 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 O N N 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 H -0.223294 -0.076295 0.003984 0.291490 -0.491886 -0.110524 -0.505396 0.325966 -0.396400 -0.737719 -0.757984 0.171068 -0.363673 -0.349548 -0.336797 -0.382260 -0.351471 -0.337392 0.411757 -0.286262 -0.356369 -0.498508 -0.466830 -0.352161 -0.252409 0.224619 0.270451 0.239290 0.244213 0.238847 0.214805 0.205507 0.234712 0.213930 0.237729 0.228319 0.217107 0.244780 0.207960 0.242628 0.214412 0.195717 0.269801 0.203361 0.217553 0.216803 0.190740 0.236062 0.244591 0.245633 0.246698 0.244533 0.238115 0.00000 -9.93879 -9.93702 -9.93256 -9.93199 -9.92703 -9.92299 -9.92228 -9.92107 -9.91890 -9.91655 -9.91615 -9.91573 -9.91482 -9.91416 -9.91371 -9.91052 -9.90450 -9.89618 -9.88772 -9.88297 -0.93038 -0.84023 -0.83802 -0.80668 -0.77219 -0.75090 -0.71302 -0.70857 -0.69718 -0.68161 -0.67672 -0.65528 -0.62428 -0.61783 -0.58531 -0.58208 -0.57275 -0.56371 -0.54462 -0.53311 -0.52411 -0.49951 -0.47394 -0.46846 -0.45334 -0.44911 -0.43418 -0.42697 -0.42162 -0.41879 -0.41280 -0.41015 -0.40046 -0.39834 -0.39129 -0.38216 -0.38091 -0.37449 -0.36429 -0.35965 -0.35654 -0.35194 -0.35117 -0.34272 -0.33782 -0.33565 -0.32698 -0.31937 -0.31422 -0.31068 -0.30889 -0.30457 -0.30378 -0.30279 -0.29792 -0.29564 -0.28764 -0.28219 -0.27828 -0.27782 -0.25913 -0.25488 -0.23215 -0.20395 -0.20085 -0.17124 -0.08085 -0.05317 -0.02168 -0.01186 -0.00605 0.03861 0.05354 0.06447 0.06856 0.08226 0.08522 0.09774 0.09888 0.10108 0.10398 0.10539 0.11171 0.11502 0.11588 0.12012 0.12201 0.12505 0.12544 0.13367 0.13505 0.14101 0.14424 0.14914 0.15041 0.15784 0.15893 0.16461 0.16521 0.16928 0.17023 0.17719 0.18133 0.18311 0.18512 0.18942 0.19122 0.19366 0.20054 0.20556 0.20857 0.21155 0.21671 0.21814 0.22333 0.22767 0.23420 0.23722 0.24317 0.24944 0.25274 0.26065 0.26697 0.26795 0.27630 0.28031 0.28819 0.28982 0.29381 0.30749 0.30958 0.31473 0.31890 0.32434 0.32941 0.33420 0.33662 0.33990 0.34437 0.35016 0.35504 0.35889 0.36192 0.36492 0.37142 0.37461 0.37751 0.38473 0.38769 0.39421 0.39633 0.40023 0.40553 0.41874 0.41945 0.42212 0.42499 0.43383 0.43639 0.44085 0.45268 0.45881 0.46654 0.46866 0.47170 0.47945 0.49329 0.49440 0.50604 0.51217 0.51680 0.52323 0.53011 0.53512 0.55953 0.56845 0.58323 0.58672 0.59516 0.60112 0.61685 0.61878 0.62536 0.63570 0.64097 0.64267 0.66149 0.67159 0.69545 0.69816 0.71012 0.73266 0.73514 0.74438 0.75784 0.77455 0.79266 0.82203 0.83522 0.84298 0.87192 0.87806 0.89835 0.90901 0.91948 0.92064 0.93300 0.94214 0.95078 0.95876 0.96632 0.97988 0.98365 0.99388 1.00089 1.00859 1.02063 1.03592 1.04696 1.05604 1.05754 1.07019 1.08322 1.09279 1.10200 1.11409 1.12802 1.13447 1.14064 1.14613 1.15986 1.16575 1.17118 1.18062 1.18918 1.19424 1.21422 1.21969 1.22674 1.25346 1.27484 1.28496 1.29344 1.30854 1.33131 1.35066 1.37623 1.38358 1.42738 1.45932 1.48272 1.49685 1.51348 1.52378 1.57949 1.71829 22.30584 22.46905 22.46963 22.52616 22.55866 22.56557 22.57140 22.58316 22.59680 22.60713 22.62842 22.64779 22.65424 22.65910 22.66965 22.67575 22.68645 22.70126 22.73333 22.75445 22.77305 22.79685 31.51840 31.53703 41.52911 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 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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 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 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 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0.51563 0.24174 0.51589 0.24259 0.51600 0.25294 0.51567 0.24973 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 O N N 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 H -0.246256 -0.109398 -0.017373 0.275289 -0.465841 -0.098323 -0.461398 0.306230 -0.359789 -0.726014 -0.744263 0.168143 -0.339593 -0.337824 -0.327955 -0.367257 -0.327129 -0.319990 0.393484 -0.275260 -0.366422 -0.482948 -0.443825 -0.303129 -0.254203 0.223097 0.245936 0.222868 0.229707 0.236271 0.201066 0.198612 0.235831 0.212160 0.239707 0.225836 0.216527 0.244895 0.198161 0.227357 0.209307 0.191372 0.256108 0.194792 0.214802 0.213756 0.187648 0.232202 0.223212 0.242633 0.241521 0.231063 0.234600 0.00000 -3.27984188e-01 7.29863192e-01 4.83281586e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8337 1.8551 1.2284 2.3760 -169.9686 -147.9270 -144.9169 16.8937 1.2246 -8.3916 -15.6978 6.3438 9.3539 16.8937 1.2246 -8.3916 75.3707 102.7254 -14.9977 -55.5377 -2.4006 -2.5760 6.7371 15.3109 3.2648 -31.0297 -7264.0215 -3737.2699 -1570.0670 267.8148 30.6917 71.2825 -26.6698 1.9490 51.6752 -1808.9246 -1289.7541 -910.3536 -101.2333 10.5608 -5.6433 0 -1038.4159832 5.909E-9 1.077E-5 -11.670899,4.7164715,6.9544275,12.5600771,0.9104554,-6.23893 C01 [X(C22H28N2O1)] -0.3279842 0.7298632 0.4832816 @ 0.000011061 -0.000030721 0.000008337 -0.000008870 -0.000010937 -0.000041050 -0.000026355 0.000025109 0.000018579 0.000005990 -0.000013088 0.000015347 -0.000022473 -0.000001590 -0.000001631 -0.000011443 0.000014994 -0.000008228 0.000002136 0.000000291 0.000001267 0.000011741 0.000034946 -0.000010712 -0.000024666 0.000031917 0.000033335 0.000005718 0.000005563 0.000000104 -0.000005077 -0.000010423 -0.000002899 0.000000040 -0.000006847 0.000006855 0.000010436 -0.000021952 0.000017624 0.000033704 0.000007078 -0.000015898 0.000028665 -0.000020736 -0.000021851 -0.000004597 -0.000004287 0.000006390 0.000009024 0.000008335 0.000003325 -0.000006337 0.000035010 0.000002942 0.000002482 0.000007323 0.000000004 -0.000005150 -0.000006653 0.000011857 0.000000712 -0.000000087 0.000002645 -0.000004846 -0.000004095 0.000009858 0.000005111 -0.000010562 0.000003906 -0.000000097 0.000004237 0.000001065 0.000000592 -0.000011145 0.000006590 0.000002253 0.000007929 0.000001198 0.000006744 -0.000009782 -0.000006846 0.000007669 -0.000010982 -0.000007219 -0.000000489 -0.000005306 0.000003676 -0.000004968 0.000003574 -0.000007208 0.000000049 0.000002693 -0.000003840 0.000004017 0.000000042 -0.000006771 -0.000002529 -0.000000182 0.000002337 -0.000002421 -0.000002857 -0.000006864 0.000000113 -0.000006492 0.000002516 0.000003391 -0.000002233 -0.000003757 -0.000004598 -0.000003717 -0.000006606 -0.000001639 0.000000379 -0.000005556 -0.000002350 0.000003879 -0.000000631 -0.000004902 -0.000001908 -0.000003992 -0.000004483 0.000001578 -0.000003191 0.000002432 -0.000000049 0.000001849 -0.000001156 0.000005434 -0.000000341 -0.000005438 -0.000000577 -0.000003072 -0.000001706 -0.000004130 0.000005410 0.000002822 -0.000000608 -0.000006343 -0.000003593 -0.000003197 -0.000006756 -0.000001202 0.000001299 0.000003459 -0.000001792 0.000008505 -0.000001814 0.000002789 0.000000074 0.000004302 -0.000001413 -0.000000190 0.000005891 0.000002076 -0.000002155 -0.000001632 0.000002822 -0.000002702 0.000004038 308.24819999999977 AuxInfo=1/0/N:10,11,25,24,20,7,23,22,21,16,5,9,13,14,17,18,15,6,19,12,8,4,3,2,1/E:(1,2)(13,14)(15,16)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,17.2,19.3,20.3,21.3,23.1/rA:53ONN1CCCCC3CCCC3CCC2C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s2s7;s6;s6;s8;s2;s2;s3s4;s8;s1s13;s1s14;s12;s16;s12;s19s20;s19;s21;s23s24;s5;s5;s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s16;s17;s17;s18;s18;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000025876 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C22H28N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.24819999999977 0 1 AuxInfo=1/0/N:10,11,25,24,20,7,23,22,21,16,5,9,13,14,17,18,15,6,19,12,8,4,3,2,1/E:(1,2)(13,14)(15,16)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,17.2,19.3,20.3,21.3,23.1/rA:53ONN1CCCCC3CCCC3CCC2C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s2s7;s6;s6;s8;s2;s2;s3s4;s8;s1s13;s1s14;s12;s16;s12;s19s20;s19;s21;s23s24;s5;s5;s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s16;s17;s17;s18;s18;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26948.inp" -scrdir="/scratch/" chk=000025876-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 000025876 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 16 14 14 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 1 15.9949146 14.0030740 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 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000542 0.000112 0.073439 0.023852 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.521365e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2233.2494043830 306 712 306 91 91 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 53 53 53 1.00e+00 60 F C22H28N2O 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 0 308.24819999999977 AuxInfo=1/0/N:10,11,25,24,20,7,23,22,21,16,5,9,13,14,17,18,15,6,19,12,8,4,3,2,1/E:(1,2)(13,14)(15,16)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,17.2,19.3,20.3,21.3,23.1/rA:53ONN1CCCCC3CCCC3CCC2C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s2s7;s6;s6;s8;s2;s2;s3s4;s8;s1s13;s1s14;s12;s16;s12;s19s20;s19;s21;s23s24;s5;s5;s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s16;s17;s17;s18;s18;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2717523 0.1719814 0.1332004 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= 21321 NPrTT= 107562 LenC2= 18960 LenP2D= 58829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 3.55D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 295 295 296 296 296 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1038.03489129027 -1038.17384135029 -0.138950060018 -1038.30641456923 -0.132573218938 -1037.24918000517 1.057234564057 -1038.26972210087 -1.020542095699 -1038.41459492373 -0.144872822865 -1038.41528162319 -0.000686699456 -1038.41561992576 -0.000338302574 -1038.41566965422 -0.000049728461 -1038.41599385504 -0.000324200811 -1038.41600085875 -0.000007003718 -1038.41599323904 0.000007619710 -1038.41600245752 -0.000009218473 -1038.41600285611 -0.000000398597 -1038.41600286037 -0.000000004256 -1038.41600286094 -0.000000000572 -1038.41600286105 -0.000000000110 -1038.41600286103 0.000000000025 -1038.41600286 18 1.032933956004e+03 -6.879085585556e+03 2.574486222308e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303748 IEndB= 303748 NGot= 939524096 MDV= 939330931 LenX= 939330931 LenY= 939236854 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523256 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= 790000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.96D-14 1.00D-09 XBig12= 4.80D+02 1.06D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.96D-14 1.00D-09 XBig12= 1.17D+02 2.04D+00. 159 vectors produced by pass 2 Test12= 1.96D-14 1.00D-09 XBig12= 5.45D-01 6.31D-02. 159 vectors produced by pass 3 Test12= 1.96D-14 1.00D-09 XBig12= 1.83D-04 9.51D-04. 83 vectors produced by pass 4 Test12= 1.96D-14 1.00D-09 XBig12= 2.90D-08 3.34D-05. 6 vectors produced by pass 5 Test12= 1.96D-14 1.00D-09 XBig12= 4.19D-12 2.25D-07. 2 vectors produced by pass 6 Test12= 1.96D-14 1.00D-09 XBig12= 2.78D-15 2.51D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 727 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.912 -16.201 276.853 -42.481 5.798 216.851 404.752 -53.187 520.361 -140.171 27.678 435.011 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12035S 2017-04-29T06:18:59.000+02:00 -18.75698 -14.01052 -13.99480 -9.96134 -9.94389 -9.93878 -9.93702 -9.93256 -9.93200 -9.92703 -9.92299 -9.92228 -9.92107 -9.91890 -9.91655 -9.91615 -9.91573 -9.91482 -9.91417 -9.91372 -9.91052 -9.90449 -9.89617 -9.88773 -9.88296 -0.93038 -0.84023 -0.83801 -0.80668 -0.77218 -0.75090 -0.71302 -0.70858 -0.69719 -0.68161 -0.67672 -0.65528 -0.62428 -0.61783 -0.58532 -0.58208 -0.57275 -0.56371 -0.54462 -0.53310 -0.52411 -0.49951 -0.47394 -0.46846 -0.45334 -0.44911 -0.43418 -0.42697 -0.42161 -0.41880 -0.41280 -0.41015 -0.40046 -0.39835 -0.39129 -0.38216 -0.38092 -0.37449 -0.36429 -0.35965 -0.35655 -0.35194 -0.35117 -0.34272 -0.33782 -0.33565 -0.32698 -0.31937 -0.31423 -0.31068 -0.30889 -0.30457 -0.30378 -0.30278 -0.29792 -0.29564 -0.28764 -0.28218 -0.27827 -0.27782 -0.25913 -0.25488 -0.23215 -0.20395 -0.20085 -0.17126 -0.08085 -0.05318 -0.02167 -0.01185 -0.00603 0.03860 0.05353 0.06447 0.06857 0.08225 0.08522 0.09774 0.09888 0.10107 0.10398 0.10539 0.11171 0.11501 0.11588 0.12011 0.12202 0.12505 0.12544 0.13366 0.13504 0.14102 0.14424 0.14913 0.15042 0.15784 0.15893 0.16460 0.16521 0.16928 0.17022 0.17721 0.18132 0.18311 0.18511 0.18941 0.19122 0.19364 0.20054 0.20554 0.20857 0.21156 0.21672 0.21814 0.22334 0.22768 0.23419 0.23721 0.24317 0.24944 0.25275 0.26066 0.26697 0.26795 0.27631 0.28031 0.28818 0.28982 0.29378 0.30748 0.30957 0.31471 0.31889 0.32432 0.32939 0.33418 0.33660 0.33988 0.34436 0.35014 0.35504 0.35890 0.36191 0.36489 0.37141 0.37460 0.37752 0.38473 0.38769 0.39422 0.39633 0.40023 0.40554 0.41875 0.41947 0.42213 0.42499 0.43383 0.43640 0.44085 0.45268 0.45882 0.46653 0.46867 0.47170 0.47946 0.49327 0.49441 0.50604 0.51217 0.51680 0.52323 0.53010 0.53513 0.55953 0.56847 0.58322 0.58673 0.59506 0.60111 0.61685 0.61877 0.62535 0.63569 0.64094 0.64266 0.66152 0.67161 0.69544 0.69817 0.71009 0.73269 0.73513 0.74439 0.75782 0.77451 0.79263 0.82202 0.83526 0.84298 0.87190 0.87807 0.89835 0.90900 0.91948 0.92065 0.93300 0.94214 0.95077 0.95878 0.96631 0.97988 0.98363 0.99388 1.00086 1.00857 1.02062 1.03591 1.04695 1.05604 1.05753 1.07016 1.08320 1.09280 1.10200 1.11408 1.12803 1.13446 1.14064 1.14612 1.15988 1.16574 1.17118 1.18061 1.18918 1.19426 1.21421 1.21968 1.22674 1.25345 1.27483 1.28496 1.29345 1.30856 1.33132 1.35067 1.37622 1.38358 1.42737 1.45934 1.48273 1.49684 1.51348 1.52378 1.57951 1.71829 22.30584 22.46905 22.46963 22.52617 22.55866 22.56557 22.57140 22.58316 22.59680 22.60713 22.62842 22.64780 22.65424 22.65910 22.66965 22.67576 22.68645 22.70127 22.73333 22.75445 22.77305 22.79684 31.51841 31.53701 41.52912 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 O N N 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 H -0.246272 -0.109282 -0.017447 0.275123 -0.465865 -0.097982 -0.461401 0.305982 -0.359858 -0.725946 -0.744601 0.168150 -0.339441 -0.338042 -0.327827 -0.367097 -0.327190 -0.319863 0.393429 -0.275339 -0.366284 -0.482925 -0.443742 -0.303134 -0.254235 0.223079 0.245974 0.222877 0.229715 0.236285 0.201106 0.198599 0.235784 0.212108 0.239700 0.225904 0.216586 0.244955 0.198105 0.227341 0.209372 0.191346 0.256005 0.194786 0.214836 0.213743 0.187619 0.232224 0.223205 0.242633 0.241503 0.231070 0.234627 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 N N C C C C C C C C C C C C C C C C C C C C C C -0.246272 -0.109282 -0.017447 0.275123 0.003188 0.124895 0.004599 0.305982 0.039847 -0.038355 -0.057155 0.168150 0.086005 0.062676 -0.327827 -0.111092 0.082432 0.081500 0.393429 -0.043115 -0.143079 -0.240292 -0.202239 -0.072064 -0.019607 0.00000 -2.81477691e-01 7.17572819e-01 5.29150965e-01 2.42912409e+02 -1.62014476e+01 2.76853275e+02 -4.24811068e+01 5.79779056e+00 2.16851169e+02 -5.5313 -0.0007 -0.0006 -0.0001 5.9203 9.2069 15.6412 26.9447 34.0010 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.0168 26.4381 33.9422 49.3177 53.6745 63.9267 76.7636 97.9137 129.3203 142.3013 153.5732 172.0074 183.6270 203.1880 215.7672 226.8968 233.7920 243.6637 260.9571 274.5669 306.4473 312.6621 317.2311 332.8666 372.2847 396.0736 415.8955 423.3661 429.0411 440.1880 445.2485 470.0723 473.8567 513.3967 523.2076 527.9393 569.7908 584.4620 609.8949 632.2822 651.1604 681.4640 723.4009 747.5363 763.9053 785.7864 787.3805 796.9986 808.4722 815.8462 841.4145 855.2042 877.9021 887.8747 891.7265 905.9939 919.5946 927.0389 938.7760 955.2219 961.8457 970.5446 988.3940 994.8092 1002.5577 1021.7660 1028.0197 1030.4015 1041.6822 1050.9884 1069.3743 1083.3044 1088.5272 1098.2036 1108.0394 1119.2815 1134.2921 1141.5101 1150.5046 1163.8560 1175.0302 1180.4216 1183.3786 1190.7521 1207.5977 1229.6072 1236.5201 1243.3762 1261.7474 1268.1214 1275.0663 1283.0063 1293.5029 1302.4533 1310.5504 1323.3927 1328.1472 1342.7131 1356.7533 1363.6702 1370.5664 1371.0151 1382.7594 1387.0696 1398.4443 1401.7634 1406.2404 1440.9361 1441.9153 1446.8540 1450.0235 1454.9031 1457.7544 1467.7656 1470.3683 1473.1225 1475.0113 1482.6580 1487.7434 1489.5941 1518.8816 1585.3337 1601.4308 1629.8364 2173.3077 2851.4960 2857.6481 2870.6281 2949.2858 2954.7090 2979.2284 2982.3492 2991.2348 3004.5788 3009.8859 3023.6794 3025.5178 3044.1585 3050.4793 3070.2566 3077.3133 3078.3039 3081.4580 3083.4773 3087.2222 3087.6689 3122.2839 3126.5735 3133.7157 3143.1785 3158.9528 3161.8487 3199.2636 4.1776 3.2472 5.0824 3.5858 3.2311 3.7993 4.4477 4.5169 4.8986 7.2359 3.9152 3.8451 3.7070 1.1001 1.4210 2.2241 2.3876 1.9760 3.2392 2.7824 3.0398 2.8013 3.3242 2.2319 3.1193 2.0099 4.4105 3.2023 4.5649 3.4084 3.6552 2.8211 3.2744 3.9626 6.2469 6.6238 3.3691 1.9458 3.2508 4.7633 4.1463 3.7522 1.9337 1.3043 2.6115 4.4618 2.4129 2.5151 3.0501 1.6493 1.5981 2.6817 1.7993 1.9845 2.5416 2.4285 1.1676 1.4855 2.4705 1.4643 1.4171 2.4237 1.3405 1.3838 3.2149 3.6126 2.1383 2.2497 2.4880 2.0815 2.4364 2.3773 2.4727 2.5197 2.4918 1.9656 2.5959 2.0491 1.8558 1.8869 1.2835 1.8505 1.4558 1.0886 1.5104 1.2974 1.8841 1.7167 1.3762 1.5837 1.4524 1.1904 1.2188 1.3743 1.3095 1.3346 1.2890 1.2247 1.4723 1.4317 2.2294 1.2776 1.2138 1.4147 3.1008 1.2064 3.6321 1.7124 1.2913 1.0825 1.0977 2.1670 1.1068 1.0608 1.0482 1.0727 1.0921 1.0715 1.0769 1.0496 3.6369 7.0049 5.3294 6.4310 12.6508 1.0705 1.0710 1.0688 1.0667 1.0666 1.0359 1.0364 1.0612 1.0885 1.0653 1.0896 1.0833 1.0952 1.0896 1.0996 1.0985 1.0960 1.0992 1.0970 1.0986 1.0992 1.0868 1.0867 1.0906 1.0912 1.0985 1.0986 1.0914 0.0006 0.0013 0.0034 0.0051 0.0055 0.0091 0.0154 0.0255 0.0483 0.0863 0.0544 0.0670 0.0736 0.0268 0.0390 0.0675 0.0769 0.0691 0.1300 0.1236 0.1682 0.1613 0.1971 0.1457 0.2547 0.1858 0.4495 0.3382 0.4951 0.3891 0.4269 0.3673 0.4332 0.6154 1.0075 1.0877 0.6445 0.3916 0.7124 1.1220 1.0358 1.0266 0.5962 0.4294 0.8979 1.6232 0.8814 0.9413 1.1746 0.6468 0.6666 1.1556 0.8170 0.9217 1.1907 1.1744 0.5818 0.7522 1.2828 0.7872 0.7724 1.3451 0.7716 0.8069 1.9039 2.2221 1.3315 1.4073 1.5906 1.3546 1.6416 1.6437 1.7262 1.7905 1.8025 1.4508 1.9679 1.5732 1.4473 1.5059 1.0441 1.5192 1.2011 0.9094 1.2977 1.1557 1.6973 1.5637 1.2908 1.5005 1.3912 1.1545 1.2015 1.3736 1.3251 1.3772 1.3396 1.3009 1.5968 1.5687 2.4674 1.4149 1.3674 1.6036 3.5728 1.3967 4.2318 2.0948 1.5818 1.3351 1.3598 2.7026 1.3858 1.3464 1.3352 1.3715 1.3999 1.3877 1.4044 1.3722 4.9435 10.3727 8.0528 10.0651 35.2054 5.1282 5.1528 5.1892 5.4668 5.4863 5.4170 5.4310 5.5944 5.7898 5.6864 5.8693 5.8423 5.9797 5.9736 6.1072 6.1289 6.1189 6.1496 6.1453 6.1693 6.1741 6.2420 6.2589 6.3100 6.3516 6.4586 6.4713 6.5817 0.3777 0.1284 0.2425 0.9906 0.3093 0.3393 1.2035 2.0818 2.6890 2.9480 0.4532 1.2253 2.1825 0.0770 0.3496 0.9653 0.5372 2.0423 1.4200 4.8239 7.3392 2.6621 1.6771 2.6525 2.0553 1.1848 1.9412 0.7518 1.0160 11.4314 0.8695 0.9600 1.4881 0.8155 0.3742 0.3759 6.1681 8.7537 0.5381 1.7747 1.3480 0.8751 9.3805 14.0383 1.6724 2.7361 50.0945 37.8365 5.2018 59.8285 0.0422 0.7888 5.7058 1.5193 1.6520 12.8055 4.8780 1.0899 14.3377 0.6350 6.2135 16.3244 1.3932 1.5210 0.7116 1.7881 13.8013 11.9721 2.6461 26.1833 7.0772 0.5716 39.5409 4.1749 5.1621 14.3535 31.7825 9.7362 7.3287 12.1091 5.3439 0.8674 3.5099 3.4774 4.9385 15.7087 4.7627 0.2194 19.7401 4.4928 16.6671 2.1108 1.0871 0.7901 2.9703 10.0257 7.0579 11.4071 4.1353 1.1347 8.1145 0.9935 16.0691 3.9250 4.9975 24.1605 8.7525 6.6142 1.6047 1.5397 15.2810 0.5005 2.1147 2.9207 0.0189 7.9262 7.2331 14.8490 6.6749 13.5105 12.9055 3.7768 5.1156 0.3468 8.0541 35.0015 43.6777 204.4781 40.7737 95.8050 23.4871 23.9961 12.6122 14.5620 20.6241 44.3841 7.3811 31.4145 39.0399 0.6300 45.1113 44.1773 33.8927 30.3890 52.5133 16.5871 0.9491 2.2838 15.1307 12.5805 32.9363 19.4839 12.0055 8 7 7 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 1 -0.07 -0.12 0.10 -0.03 -0.03 0.00 -0.04 -0.01 0.02 -0.01 0.02 -0.01 -0.02 0.05 -0.02 -0.04 0.02 0.00 -0.01 0.09 -0.02 0.03 0.02 -0.01 0.00 0.06 -0.06 -0.03 -0.04 0.02 -0.11 0.04 0.02 0.04 0.03 -0.03 -0.02 0.01 0.14 -0.04 -0.06 -0.10 -0.02 0.00 0.01 0.06 -0.01 0.01 -0.06 -0.09 0.20 -0.07 -0.17 -0.04 0.08 0.02 -0.03 0.11 -0.02 0.02 0.01 0.05 -0.06 0.12 0.00 0.00 0.10 0.04 -0.05 0.02 0.07 -0.08 0.06 0.06 -0.07 -0.04 0.05 -0.05 -0.01 0.04 -0.01 -0.02 0.05 -0.02 -0.03 0.11 0.02 0.01 0.13 -0.04 0.02 0.03 -0.13 0.01 0.13 -0.05 -0.05 -0.07 0.04 -0.05 -0.03 0.03 0.02 -0.05 0.00 -0.12 0.09 0.00 -0.13 0.03 0.02 -0.13 0.01 0.03 0.01 0.11 0.13 -0.02 0.03 0.21 -0.05 -0.10 -0.20 0.00 0.03 -0.12 0.06 -0.02 0.03 -0.09 -0.19 0.22 -0.05 -0.06 0.30 -0.08 -0.18 -0.11 -0.11 -0.26 -0.02 0.13 -0.03 0.04 -0.02 0.06 -0.06 0.15 -0.01 0.00 0.13 0.03 -0.04 0.00 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