Gaussian 09 GINC-KIMIK2124 CBGUSER 000029810 EM64L-G09RevD.01 3-May-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 300.2294999999998 0 1 AuxInfo=1/0/N:23,24,17,18,22,21,20,19,7,6,12,9,10,11,14,15,16,13,8,5,4,2,3,1/E:(1,2)(3,4)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,17.3,18.3,19.3,20.2/rA:54ONNNN2CCC3CCCCC3CCC3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s3s5s7;s3;s2;s2;s4s9;s3;s1s10;s1s11;s5s13;s4;s4;s13;s16;s19;s20s21;s17;s18;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16184.inp" -scrdir="/scratch/" chk=000029810.chk nprocshared=8 mem=31GB #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 000029810 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 16 14 14 14 14 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 1 1 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 19 19 20 20 21 21 22 23 23 23 24 24 24 14 15 6 10 11 8 9 13 12 17 18 8 16 7 25 26 8 27 28 12 29 30 14 31 32 15 33 34 35 36 16 19 37 38 39 40 20 23 41 42 24 43 44 21 45 22 46 22 47 48 49 50 51 52 53 54 1.4281 1.4281 1.4615 1.4694 1.4696 1.3508 1.4457 1.3713 1.4574 1.4642 1.4643 1.2962 1.3759 1.53 1.0978 1.0983 1.5088 1.0983 1.0916 1.5259 1.0899 1.0969 1.526 1.0978 1.0959 1.5261 1.0925 1.0977 1.0978 1.0953 1.3922 1.3953 1.0969 1.0946 1.0948 1.0969 1.4051 1.5192 1.0974 1.0949 1.5193 1.0973 1.0921 1.3988 1.084 1.4005 1.0852 1.3967 1.0873 1.087 1.0954 1.0944 1.0961 1.0955 1.0943 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A103 A104 14 6 6 10 8 8 9 12 12 17 8 2 2 2 7 7 25 6 6 6 8 8 27 3 3 5 3 3 3 12 12 29 2 2 2 14 14 31 2 2 2 15 15 33 4 4 4 9 9 35 3 3 16 1 1 1 10 10 37 1 1 1 11 11 39 5 5 13 4 4 4 23 23 41 4 4 4 24 24 43 13 13 21 16 16 22 19 19 22 20 20 21 17 17 17 49 49 50 18 18 18 52 52 53 1 2 2 2 3 3 3 4 4 4 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 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 23 23 23 24 24 24 24 24 24 15 10 11 11 9 13 13 17 18 18 16 7 25 26 25 26 26 8 27 28 27 28 28 5 7 7 12 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 9 35 36 35 36 36 16 19 19 10 37 38 37 38 38 11 39 40 39 40 40 13 20 20 23 41 42 41 42 42 24 43 44 43 44 44 21 45 45 22 46 46 22 47 47 21 48 48 49 50 51 50 51 51 52 53 54 53 54 54 110.8186 110.8013 110.8003 110.0381 127.4185 106.6519 125.9296 110.6445 110.6311 110.2546 103.922 111.048 110.9853 109.2846 110.7035 108.2762 106.3869 111.3715 109.3013 113.5439 107.9107 108.4963 105.9374 114.2044 121.0068 124.7888 111.9313 105.5117 107.8356 114.3432 110.7152 106.0805 109.8271 110.2822 110.3488 109.3807 108.8866 108.0777 109.8493 112.4982 110.4788 105.9083 109.5609 108.4157 110.1618 111.3178 111.4444 110.7534 106.1771 106.8249 104.3918 132.2878 123.3205 110.3735 109.5017 107.6872 111.6632 109.9025 107.5925 110.3885 107.6341 109.4883 109.9194 111.6891 107.5979 110.83 130.0013 119.1688 111.1767 111.9353 110.5941 109.595 105.6561 107.6345 111.1841 112.0668 111.7232 109.9418 103.9096 107.6569 116.7445 122.2751 120.9801 118.4959 121.0535 120.4506 121.2542 119.3217 119.4241 121.0162 119.4267 119.5571 111.8867 112.541 109.4485 109.1432 107.1988 106.3368 111.7987 112.4961 109.5697 109.0092 107.2819 106.415 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D142 D143 D144 15 15 15 14 14 14 10 10 10 11 11 11 6 6 6 11 11 11 6 6 6 10 10 10 9 9 13 13 8 8 8 13 13 13 8 8 9 9 17 17 17 18 18 18 12 12 12 18 18 18 12 12 12 17 17 17 16 16 8 8 2 2 2 25 25 25 26 26 26 6 6 27 27 28 28 3 3 3 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 2 2 2 33 33 33 34 34 34 3 3 19 19 3 3 16 16 5 5 13 13 4 4 4 41 41 41 42 42 42 4 4 4 43 43 43 44 44 44 13 13 45 45 16 16 46 46 19 19 47 47 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 14 14 14 15 15 15 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 9 9 9 9 9 9 13 13 13 13 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 8 8 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 21 21 21 21 22 22 22 22 22 22 22 22 10 37 38 11 39 40 7 25 26 7 25 26 14 31 32 14 31 32 15 33 34 15 33 34 5 7 5 7 12 29 30 12 29 30 16 19 16 19 9 35 36 9 35 36 23 41 42 23 41 42 24 43 44 24 43 44 3 7 13 20 8 27 28 8 27 28 8 27 28 3 5 3 5 3 5 4 35 36 4 35 36 4 35 36 1 37 38 1 37 38 1 37 38 1 39 40 1 39 40 1 39 40 5 20 5 20 21 45 21 45 22 46 22 46 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 52 53 54 22 47 22 47 21 48 21 48 20 48 20 48 59.7732 -63.5438 179.7456 -59.7283 -179.6975 63.6222 175.6347 -60.77 56.2521 -61.9264 61.6689 178.6911 179.5261 58.9077 -60.4262 56.6445 -63.9739 176.6922 -179.4876 62.8065 -58.5043 -56.6054 -174.3113 64.3779 179.9929 -0.074 0.0062 179.9393 -89.9755 34.9776 148.0113 90.0088 -145.0381 -32.0045 -0.0051 179.9889 -179.9921 0.0019 177.5021 -59.2346 59.9155 -60.0082 63.2552 -177.5948 -57.2918 65.6469 -174.3396 179.9991 -57.0623 62.9512 177.2801 -59.2289 61.6899 -60.0028 63.4881 -175.593 -0.0043 -179.9345 0.0008 179.9992 -179.0551 -59.9142 58.1174 57.1886 176.3295 -65.6389 -59.0709 60.07 178.1015 -89.9201 90.0055 150.1133 -29.9611 35.7571 -144.3172 178.9193 55.3271 -60.2813 59.0123 -64.5799 179.8117 -60.7317 175.6762 60.0677 -58.0268 64.025 -176.6556 63.1351 -174.8131 -55.4937 -178.9595 -56.9078 62.4117 57.9393 176.5225 -64.1237 179.6691 -61.7477 57.6062 -63.595 54.9882 174.3421 0.0028 -179.9959 -179.9919 0.0095 -179.993 -0.1875 0.0 179.8055 179.9925 0.0021 -0.0092 -179.9996 -47.4721 75.8519 -166.1439 -171.7461 -48.4222 69.5821 72.5496 -164.1264 -46.1222 -48.2472 74.7999 -167.0464 -172.9435 -49.8965 68.2572 72.0788 -164.8741 -46.7205 -0.0096 179.9485 -179.8178 0.1403 -0.0001 -179.9803 179.9903 0.0102 0.0099 179.99 -179.9483 0.0319 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 314 324 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 104790 LenC2= 17822 LenP2D= 54308. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 6.36D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 314 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00194 0.00271 0.00425 0.00535 0.00659 0.00691 0.00756 0.00763 0.00897 0.01014 0.01077 0.01408 0.01712 0.01752 0.02050 0.02077 0.02090 0.02106 0.02117 0.02118 0.02130 0.02135 0.02205 0.02348 0.02564 0.03322 0.03626 0.04149 0.04280 0.04427 0.04474 0.04572 0.04687 0.04982 0.05181 0.05190 0.05473 0.05524 0.05549 0.05558 0.05575 0.05586 0.05608 0.05687 0.05689 0.05717 0.05753 0.05801 0.06303 0.06325 0.08655 0.08865 0.09033 0.09101 0.09227 0.09352 0.09395 0.09508 0.09541 0.09706 0.10871 0.11544 0.11664 0.12485 0.12768 0.12872 0.12971 0.13003 0.13042 0.13393 0.15304 0.15754 0.15921 0.15979 0.16000 0.16000 0.16013 0.16016 0.16027 0.16079 0.16170 0.16428 0.18258 0.19488 0.19815 0.21209 0.21479 0.21687 0.22007 0.22207 0.22617 0.22859 0.24236 0.24718 0.24971 0.25130 0.25331 0.27092 0.27470 0.28422 0.28915 0.29545 0.30266 0.30589 0.30992 0.31753 0.33428 0.33790 0.33883 0.33907 0.33922 0.33934 0.33963 0.33986 0.34022 0.34043 0.34053 0.34123 0.34133 0.34182 0.34194 0.34211 0.34254 0.34273 0.34294 0.34353 0.34363 0.34444 0.34515 0.34594 0.34659 0.34787 0.35007 0.35110 0.35158 0.35208 0.35382 0.35530 0.35628 0.36646 0.38189 0.39028 0.39306 0.39808 0.40225 0.41476 0.41748 0.44548 0.45520 0.45835 0.46261 0.47190 0.50484 0.51789 0.65003 RFO step: Lambda=-9.44474589D-09. 1 2 0.00089683 0.00000028 0.00000012 0.00000001 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 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 A103 A104 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 2.78416 2.77991 2.79800 2.81204 2.80747 2.66897 2.77812 2.65698 2.79668 2.81247 2.81417 2.54520 2.67156 2.93588 2.11957 2.08864 2.83810 2.08205 2.09093 2.93163 2.08585 2.08580 2.90414 2.11553 2.09050 2.90668 2.09028 2.11888 2.11205 2.08660 2.71467 2.66514 2.10000 2.08330 2.08383 2.10033 2.67024 2.91093 2.11478 2.08792 2.91130 2.11533 2.09266 2.66822 2.07072 2.66587 2.06793 2.69527 2.07078 2.07027 2.08603 2.08926 2.08972 2.08584 2.08793 2.09005 1.90886 1.95708 1.97701 1.92045 2.22861 1.86439 2.18690 1.98407 1.96796 1.97632 1.83738 1.96079 1.94861 1.88872 1.91994 1.87822 1.86326 1.96284 1.88794 1.92670 1.88377 1.92376 1.87589 1.96304 2.14644 2.17329 1.96669 1.90264 1.90752 1.91960 1.89959 1.86502 1.92122 1.94724 1.89878 1.90128 1.90947 1.88525 1.92252 1.91428 1.94116 1.89568 1.90435 1.88490 1.93173 1.96177 1.91135 1.90563 1.89270 1.85811 1.83810 2.30849 2.13658 1.93877 1.91392 1.84224 1.91200 1.94067 1.91518 1.94268 1.84158 1.91535 1.93965 1.90880 1.91487 1.92174 2.26828 2.09315 1.97011 1.94414 1.87705 1.91735 1.89281 1.85777 1.97395 1.94021 1.88198 1.91793 1.89145 1.85332 2.03823 2.13475 2.11019 2.06004 2.09880 2.12435 2.12033 2.08215 2.08070 2.11804 2.08714 2.07801 1.92200 1.95469 1.92671 1.88612 1.89805 1.87458 1.92262 1.95327 1.92834 1.88242 1.89876 1.87670 1.01778 -1.09819 3.12312 -1.01380 -3.11968 1.10165 2.80447 -1.31224 0.73336 -1.29222 0.87426 2.91986 -3.06746 1.10275 -0.97534 0.99849 -1.11448 3.09061 3.08407 0.99847 -1.08543 -0.99306 -3.07867 1.12063 3.07246 -0.09884 0.01491 3.12680 -1.56905 0.56723 2.59987 1.47392 -2.67298 -0.64034 -0.01421 3.13466 -3.07431 0.07456 2.51295 -1.63434 0.42717 -1.49045 0.64544 2.70694 -1.28365 0.88301 2.91241 2.72391 -1.39261 0.63678 2.67192 -1.44395 0.58084 -1.32758 0.83973 2.86452 -0.00864 -3.11999 -0.00081 -3.13702 -3.12603 -1.04732 1.00068 0.97486 3.05357 -1.18161 -1.04876 1.02995 3.07796 -1.43147 1.67681 2.77057 -0.40433 0.72664 -2.44826 3.11376 0.94542 -1.07245 0.98704 -1.18130 3.08402 -1.05065 3.06419 1.04632 -1.01963 1.09747 -3.06581 1.12064 -3.04545 -0.92554 -3.10525 -0.98816 1.13175 1.01156 3.05876 -1.10771 3.10844 -1.12756 0.98916 -1.12399 0.92320 3.03992 0.00962 -3.13674 -3.13835 -0.00153 3.13355 -0.00451 0.00027 -3.13780 3.13701 -0.00529 0.00126 -3.14104 -1.01482 1.08444 -3.11087 3.08706 -1.09686 0.99102 1.06319 -3.12073 -1.03285 -1.01844 1.07564 -3.11682 3.08531 -1.10379 0.98693 1.06721 -3.12190 -1.03117 0.00121 -3.14030 3.13933 -0.00218 0.00018 3.14115 -3.14069 0.00028 -0.00147 3.14074 3.14003 -0.00094 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00003 0.00004 0.00005 0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00004 -0.00003 -0.00003 -0.00021 -0.00011 -0.00004 0.00006 0.00017 0.00009 -0.00005 -0.00013 0.00011 0.00006 -0.00001 -0.00006 0.00002 0.00003 0.00002 -0.00005 -0.00003 -0.00004 -0.00004 -0.00002 -0.00003 -0.00004 -0.00001 -0.00002 0.00001 0.00004 0.00003 0.00004 0.00006 0.00005 0.00001 -0.00001 0.00008 0.00007 -0.00003 -0.00003 0.00002 0.00002 0.00004 0.00004 0.00005 0.00005 2.78410 2.77989 2.79797 2.81199 2.80743 2.66894 2.77814 2.65700 2.79668 2.81249 2.81419 2.54524 2.67156 2.93587 2.11957 2.08864 2.83809 2.08205 2.09093 2.93161 2.08585 2.08580 2.90418 2.11553 2.09050 2.90671 2.09028 2.11888 2.11207 2.08659 2.71467 2.66514 2.10001 2.08330 2.08383 2.10034 2.67024 2.91091 2.11478 2.08792 2.91132 2.11534 2.09266 2.66823 2.07072 2.66587 2.06793 2.69527 2.07078 2.07027 2.08603 2.08925 2.08971 2.08584 2.08793 2.09004 1.90889 1.95715 1.97702 1.92048 2.22864 1.86440 2.18686 1.98409 1.96788 1.97620 1.83738 1.96077 1.94864 1.88873 1.91997 1.87820 1.86323 1.96288 1.88791 1.92670 1.88377 1.92375 1.87589 1.96303 2.14646 2.17327 1.96665 1.90262 1.90751 1.91973 1.89952 1.86504 1.92121 1.94726 1.89880 1.90128 1.90945 1.88525 1.92252 1.91430 1.94118 1.89567 1.90433 1.88490 1.93176 1.96175 1.91134 1.90569 1.89262 1.85814 1.83809 2.30848 2.13659 1.93878 1.91394 1.84226 1.91196 1.94065 1.91519 1.94268 1.84159 1.91536 1.93965 1.90877 1.91488 1.92175 2.26828 2.09314 1.97018 1.94414 1.87700 1.91737 1.89276 1.85777 1.97398 1.94017 1.88202 1.91791 1.89146 1.85331 2.03823 2.13477 2.11019 2.06004 2.09881 2.12434 2.12033 2.08215 2.08070 2.11804 2.08714 2.07801 1.92201 1.95475 1.92667 1.88610 1.89805 1.87456 1.92263 1.95327 1.92831 1.88243 1.89875 1.87671 1.01773 -1.09821 3.12307 -1.01376 -3.11964 1.10166 2.80420 -1.31247 0.73312 -1.29239 0.87413 2.91972 -3.06737 1.10285 -0.97528 0.99849 -1.11447 3.09059 3.08394 0.99835 -1.08557 -0.99307 -3.07867 1.12061 3.07243 -0.09889 0.01489 3.12676 -1.56915 0.56725 2.59990 1.47381 -2.67297 -0.64032 -0.01407 3.13460 -3.07417 0.07450 2.51337 -1.63383 0.42768 -1.49026 0.64572 2.70724 -1.28365 0.88310 2.91246 2.72411 -1.39233 0.63703 2.67198 -1.44394 0.58084 -1.32767 0.83960 2.86438 -0.00875 -3.12007 -0.00062 -3.13693 -3.12624 -1.04753 1.00046 0.97461 3.05333 -1.18187 -1.04898 1.02974 3.07772 -1.43155 1.67670 2.77050 -0.40444 0.72657 -2.44836 3.11451 0.94613 -1.07176 0.98776 -1.18062 3.08468 -1.04999 3.06481 1.04693 -1.01958 1.09752 -3.06578 1.12070 -3.04539 -0.92550 -3.10521 -0.98811 1.13178 1.01153 3.05874 -1.10774 3.10842 -1.12757 0.98915 -1.12403 0.92317 3.03988 0.00941 -3.13685 -3.13839 -0.00147 3.13372 -0.00443 0.00021 -3.13793 3.13712 -0.00523 0.00125 -3.14110 -1.01480 1.08448 -3.11084 3.08701 -1.09689 0.99097 1.06316 -3.12075 -1.03288 -1.01848 1.07563 -3.11684 3.08532 -1.10376 0.98696 1.06724 -3.12184 -1.03112 0.00121 -3.14030 3.13941 -0.00211 0.00015 3.14112 -3.14068 0.00030 -0.00143 3.14077 3.14008 -0.00089 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.004044 0.000897 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.774782e-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 R56 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 19 19 20 20 21 21 22 23 23 23 24 24 24 14 15 6 10 11 8 9 13 12 17 18 8 16 7 25 26 8 27 28 12 29 30 14 31 32 15 33 34 35 36 16 19 37 38 39 40 20 23 41 42 24 43 44 21 45 22 46 22 47 48 49 50 51 52 53 54 1.4733 1.4711 1.4806 1.4881 1.4857 1.4124 1.4701 1.406 1.4799 1.4883 1.4892 1.3469 1.4137 1.5536 1.1216 1.1053 1.5019 1.1018 1.1065 1.5514 1.1038 1.1038 1.5368 1.1195 1.1062 1.5381 1.1061 1.1213 1.1176 1.1042 1.4365 1.4103 1.1113 1.1024 1.1027 1.1114 1.413 1.5404 1.1191 1.1049 1.5406 1.1194 1.1074 1.412 1.0958 1.4107 1.0943 1.4263 1.0958 1.0955 1.1039 1.1056 1.1058 1.1038 1.1049 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A103 A104 14 6 6 10 8 8 9 12 12 17 8 2 2 2 7 7 25 6 6 6 8 8 27 3 3 5 3 3 3 12 12 29 2 2 2 14 14 31 2 2 2 15 15 33 4 4 4 9 9 35 3 3 16 1 1 1 10 10 37 1 1 1 11 11 39 5 5 13 4 4 4 23 23 41 4 4 4 24 24 43 13 13 21 16 16 22 19 19 22 20 20 21 17 17 17 49 49 50 18 18 18 52 52 53 1 2 2 2 3 3 3 4 4 4 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 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 23 23 23 24 24 24 24 24 24 15 10 11 11 9 13 13 17 18 18 16 7 25 26 25 26 26 8 27 28 27 28 28 5 7 7 12 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 9 35 36 35 36 36 16 19 19 10 37 38 37 38 38 11 39 40 39 40 40 13 20 20 23 41 42 41 42 42 24 43 44 43 44 44 21 45 45 22 46 46 22 47 47 21 48 48 49 50 51 50 51 51 52 53 54 53 54 54 109.3696 112.1326 113.2742 110.0339 127.6901 106.8217 125.3002 113.6787 112.7556 113.2346 105.2744 112.345 111.6473 108.2156 110.0047 107.614 106.757 112.4626 108.1707 110.3919 107.9323 110.2233 107.4807 112.4737 122.9819 124.5206 112.6831 109.0134 109.2926 109.9849 108.8386 106.8577 110.078 111.5685 108.7921 108.9355 109.4047 108.0167 110.1525 109.6804 111.2204 108.6145 109.1111 107.997 110.6801 112.401 109.5122 109.1844 108.4438 106.462 105.3152 132.2665 122.4171 111.0832 109.6598 105.5527 109.5496 111.1921 109.7318 111.3073 105.5148 109.7413 111.1337 109.3659 109.714 110.1078 129.9631 119.9285 112.8787 111.391 107.5472 109.8559 108.4498 106.4425 113.0991 111.166 107.8295 109.8896 108.3722 106.1872 116.7822 122.3124 120.9051 118.0314 120.2525 121.716 121.4862 119.2984 119.2154 121.3545 119.5841 119.0613 110.1225 111.9955 110.3921 108.0667 108.7501 107.4055 110.1581 111.914 110.4859 107.8548 108.7907 107.5271 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D141 D142 D143 15 15 15 14 14 14 10 10 10 11 11 11 6 6 6 11 11 11 6 6 6 10 10 10 9 9 13 13 8 8 8 13 13 13 8 8 9 9 17 17 17 18 18 18 12 12 12 18 18 18 12 12 12 17 17 17 16 16 8 8 2 2 2 25 25 25 26 26 26 6 6 27 27 28 28 3 3 3 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 2 2 2 33 33 33 34 34 34 3 3 19 19 3 3 16 16 5 5 13 13 4 4 4 41 41 41 42 42 42 4 4 4 43 43 43 44 44 44 13 13 45 45 16 16 46 46 19 19 47 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 14 14 14 15 15 15 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 9 9 9 9 9 9 13 13 13 13 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 8 8 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 21 21 21 21 22 22 22 22 22 22 22 10 37 38 11 39 40 7 25 26 7 25 26 14 31 32 14 31 32 15 33 34 15 33 34 5 7 5 7 12 29 30 12 29 30 16 19 16 19 9 35 36 9 35 36 23 41 42 23 41 42 24 43 44 24 43 44 3 7 13 20 8 27 28 8 27 28 8 27 28 3 5 3 5 3 5 4 35 36 4 35 36 4 35 36 1 37 38 1 37 38 1 37 38 1 39 40 1 39 40 1 39 40 5 20 5 20 21 45 21 45 22 46 22 46 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 52 53 54 22 47 22 47 21 48 21 48 20 48 20 58.3143 -62.9217 178.9419 -58.0865 -178.7442 63.1199 160.6844 -75.1856 42.0186 -74.0385 50.0916 167.2957 -175.7526 63.1831 -55.883 57.2095 -63.8548 177.0791 176.7043 57.2079 -62.1903 -56.8982 -176.3945 64.2072 176.0388 -5.663 0.8544 179.1526 -89.9001 32.4998 148.9618 84.4493 -153.1507 -36.6888 -0.814 179.6028 -176.145 4.2717 143.9816 -93.6405 24.4748 -85.3967 36.9811 155.0965 -73.5479 50.5929 166.8686 156.0684 -79.7908 36.485 153.0898 -82.7325 33.2795 -76.0647 48.1129 164.125 -0.495 -178.7624 -0.0467 -179.7378 -179.1083 -60.0068 57.335 55.8553 174.9568 -67.7014 -60.0894 59.0121 176.3539 -82.0172 96.0742 158.7422 -23.1665 41.6335 -140.2752 178.4054 54.1684 -61.4468 56.5534 -67.6837 176.7011 -60.198 175.565 59.9497 -58.4203 62.8803 -175.6578 64.2081 -174.4912 -53.0293 -177.9179 -56.6173 64.8446 57.9583 175.2538 -63.4673 178.1003 -64.6042 56.6748 -64.3999 52.8956 174.1746 0.5509 -179.7222 -179.8144 -0.0875 179.5392 -0.2586 0.0153 -179.7825 179.7374 -0.3029 0.0721 -179.9683 -58.1449 62.1341 -178.2395 176.8755 -62.8455 56.781 60.9165 -178.8045 -59.1781 -58.3523 61.6297 -178.5805 176.7752 -63.2428 56.5471 61.1464 -178.8716 -59.0818 0.0692 -179.9258 179.8701 -0.1249 0.0105 179.9749 -179.9485 0.0159 -0.0844 179.951 179.9106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.2294999999998 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-0.04090 0.03631 -0.11248 0.00046 -0.03057 -0.10868 0.00295 -0.00581 0.02225 -0.07005 -0.05533 0.03384 0.04401 0.00639 0.00017 -0.00058 -0.00087 0.00188 -0.00119 0.00756 0.00102 0.00117 0.00162 -0.00128 -0.00229 -0.01179 -0.01695 -0.01623 0.03477 0.03248 -0.00549 0.00256 0.02960 -0.00380 0.00021 0.00798 0.05450 0.00873 -0.01281 0.01400 -0.00565 -0.02606 0.03174 0.02839 -0.02944 0.01312 0.03281 0.00473 -0.00950 0.05239 -0.01157 0.01889 -0.02794 -0.01759 -0.06801 0.00959 0.02898 -0.03497 0.01058 -0.00895 -0.00668 -0.03543 -0.01955 -0.04048 -0.02795 -0.00958 0.00424 -0.01459 -0.02869 -0.02303 -0.00305 0.00237 -0.01363 -0.01125 -0.01252 -0.00249 0.02843 0.00475 -0.01551 0.01695 -0.01288 0.08669 -0.01999 0.02340 -0.02747 -0.00744 -0.03559 0.01494 -0.00419 -0.01356 -0.05501 0.01643 0.03066 0.01485 0.00269 -0.00426 -0.03325 -0.00098 -0.00648 0.01205 -0.01533 -0.01169 -0.00862 -0.04802 -0.01133 0.03707 -0.02170 -0.01259 -0.00529 0.09121 0.04553 0.00367 -0.01389 0.03731 -0.05751 -0.02368 0.01192 0.01169 -0.03826 0.01179 0.06084 0.03674 0.02994 -0.04291 -0.01605 -0.00083 0.05708 -0.00563 0.03153 -0.02227 -0.02355 -0.01150 0.03366 -0.02145 0.03064 -0.00031 -0.01272 -0.00831 0.02472 -0.01228 0.02354 0.01524 0.01206 -0.00636 0.01312 0.02534 0.03082 -0.00796 0.00774 0.00161 0.04293 -0.03545 0.10682 0.05400 0.11698 -0.07504 0.00095 0.05291 -0.21711 0.01102 -0.00180 -0.09597 0.07930 0.00116 -0.02513 0.09641 -0.04611 0.04915 -0.14825 0.07301 0.03555 -0.41472 0.48024 0.33198 -0.75624 0.22332 -0.15507 -0.30047 0.04669 -0.35521 0.03694 0.25148 -0.24112 0.08458 0.16227 0.18632 -0.15913 -0.03038 -0.14791 -0.04437 -0.23604 0.34914 -0.10613 0.30382 -0.46936 -0.04470 0.14968 0.09531 0.04528 -0.05019 0.00199 0.04598 -0.04564 -0.13178 -0.06832 0.03995 -0.00973 -0.00005 0.00165 0.01080 -0.00262 0.00576 -0.00271 -0.01146 -0.00276 -0.00059 -0.00038 0.00035 -0.00495 0.00398 0.00111 0.00064 0.00053 -0.00011 0.00049 0.00000 0.00069 -0.00130 0.00015 0.00004 -0.00016 -0.00001 -0.00002 -0.00011 -0.00003 0.00001 -0.00002 0.00005 0.00006 0.00000 0.00023 -0.00004 0.00006 -0.00031 0.00004 0.00010 -0.00003 0.00004 -0.00006 -0.00005 0.00003 0.00001 0.00001 0.00336 0.00067 0.00045 0.00004 -0.00133 0.00014 -0.00067 0.00003 -0.00114 -0.00344 -0.00142 0.00163 0.00374 0.00030 0.00541 0.00042 0.00363 -0.00026 -0.02284 -0.01525 -0.00206 0.00017 0.01012 0.00950 0.00038 -0.00743 0.00212 0.00350 -0.01429 0.00060 -0.00371 -0.00550 0.01986 0.01846 -0.01291 0.02020 -0.00113 0.00523 0.02843 0.01962 -0.00157 -0.00856 0.00075 -0.01555 -0.02271 0.12265 -0.00342 -0.03500 0.03480 -0.11934 0.00201 -0.01811 -0.09314 -0.01134 -0.00545 0.00717 -0.04316 -0.03098 0.04150 0.03861 0.00825 0.00096 -0.00109 -0.00134 0.00367 -0.00151 0.03123 -0.00375 0.00380 0.01461 -0.03341 -0.10944 -0.07495 -0.27063 -0.06864 0.18394 0.01615 0.24401 -0.35578 0.07400 0.04126 -0.03291 -0.00976 0.37610 -0.06490 -0.49009 0.04519 -0.06287 -0.43064 0.54536 0.40354 -0.25439 0.27114 0.15000 0.22494 -0.14500 0.72503 -0.25657 0.17325 -0.41974 -0.23452 -1.02023 0.02699 0.34754 -0.69382 0.32926 0.04005 -0.13211 -0.40060 -0.35146 -0.40722 -0.10821 -0.07042 0.22395 -0.06340 -0.61035 -0.21632 0.15562 -0.17994 -0.31458 -0.23664 0.00119 0.12152 0.08602 -0.12668 0.14282 0.14011 -0.01124 0.24312 -0.18467 0.32931 -0.06166 -0.27402 -0.40781 0.16316 -0.15565 -0.16916 -0.61064 0.00721 0.22541 0.09133 -0.00329 -0.02963 -0.24724 0.00350 -0.01825 0.13213 -0.10233 -0.05098 -0.04163 -0.32590 -0.06972 0.29253 -0.13872 -0.18411 0.06392 0.89101 0.46359 -0.03149 -0.12493 0.32057 -0.48810 -0.10398 -0.08807 -0.03667 -0.40848 -0.07671 0.32700 0.46154 0.56666 -0.45674 -0.21052 0.11781 0.39187 -0.07876 0.24033 -0.18960 0.03344 0.15557 -0.02728 -0.05894 -0.02328 0.19299 0.15809 -0.10167 0.20587 -0.23996 0.10314 0.09464 -0.23516 -0.56901 0.14360 -0.91629 -0.43378 0.05156 0.51637 0.33273 -0.29871 0.24616 -0.62713 -0.09654 0.14575 0.44241 0.12540 -0.02938 0.56140 0.00082 0.04802 0.21991 -0.34570 0.00239 0.33397 -0.27196 0.13505 -0.02060 0.49573 -0.25911 -0.10091 0.92889 -0.91115 -0.55871 1.56668 -0.30677 0.34871 0.61141 -0.12688 0.55838 -0.07385 -0.47333 0.19865 0.00588 -0.38323 -0.28637 0.67397 -0.04673 0.41216 -0.18170 0.62519 -0.91258 0.20040 -0.39476 0.28069 0.08351 0.09396 -0.18330 0.29763 0.15357 -0.03146 -0.06879 0.00752 0.12921 0.09402 -0.07125 0.04345 -0.00038 -0.00717 -0.05430 0.01533 -0.03426 0.00567 0.04769 0.02748 0.00375 0.00543 0.00620 0.08253 -0.06274 -0.05321 -0.03966 -0.00230 -0.01113 -0.00030 0.00022 -0.00161 0.00223 0.00167 -0.00209 0.00121 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 -0.5320 3.4321 0.6504 3.5334 -156.1064 -142.6122 -147.9806 6.1502 4.2845 -7.3965 -7.2067 6.2875 0.9191 6.1502 4.2845 -7.3965 173.3220 -22.4556 -0.2250 -14.4368 -43.8607 -4.4186 -1.3245 -6.8960 -1.8408 12.6503 -9266.3389 -4970.4155 -630.3338 -32.6225 228.4168 -2.5161 -65.3618 11.7291 20.8030 -2105.6384 -1563.9309 -987.5207 -13.8173 -60.4677 15.8708 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2294999999998 AuxInfo=1/0/N:23,24,17,18,22,21,20,19,7,6,12,9,10,11,14,15,16,13,8,5,4,2,3,1/E:(1,2)(3,4)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,17.3,18.3,19.3,20.2/rA:54ONNNN2CCC3CCCCC3CCC3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s3s5s7;s3;s2;s2;s4s9;s3;s1s10;s1s11;s5s13;s4;s4;s13;s16;s19;s20s21;s17;s18;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2445451 0.1386963 0.0923186 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= 285 285 285 285 285 MxSgAt= 54 MxSgA2= 54. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 104790 LenC2= 17564 LenP2D= 53187. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 6.88D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 282 282 283 284 284 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1034.36033354367 -1034.46134535908 -0.101011815417 -1034.71644974012 -0.255104381039 -1034.74129588880 -0.024846148674 -1034.79005021931 -0.048754330515 -1034.79245024868 -0.002400029365 -1034.79261672353 -0.000166474852 -1034.79265826937 -0.000041545845 -1034.79252925904 0.000129010339 -1034.79252943358 -0.000000174549 -1034.79252967751 -0.000000243922 -1034.79252982127 -0.000000143764 -1034.79252983909 -0.000000017820 -1034.79252984064 -0.000000001546 -1034.79252984085 -0.000000000211 -1034.79252984084 0.000000000012 -1034.79252984 16 1.031511136243e+03 -6.658330602591e+03 2.466344498704e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1033211983. IVT= 292858 IEndB= 292858 NGot= 4160749568 MDV= 3141172886 LenX= 3141172886 LenY= 3141082445 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 45150 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.09295922e-01 1.35028269e+00 2.55900468e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 8 7 7 7 7 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 1 1 -0.025472488 0.014392002 0.015932575 0.003222613 -0.002024015 -0.007586005 0.005595410 0.029320397 0.018662231 -0.000348509 0.000153350 0.003553187 0.008166265 -0.044241634 -0.021759433 0.001286408 -0.005157629 -0.010654682 0.016251483 -0.007381035 -0.004755217 -0.071311191 0.011959515 -0.018320147 0.000188663 -0.008626007 0.005607274 -0.005673746 -0.006130745 -0.008275039 -0.011795288 -0.001001833 -0.012598855 0.005797816 -0.006049584 0.011036898 0.016750619 0.019190227 0.013895124 0.001901753 -0.013913359 0.007239765 0.006433605 0.010272030 -0.003137079 0.034716367 -0.031999542 -0.005990558 0.015392933 0.011057750 0.006513843 -0.004694985 0.010040378 0.018299749 0.002280772 0.005020951 0.003280642 0.002607285 -0.006126786 -0.002590929 0.004941960 0.014540273 0.009557955 0.002429854 -0.015050847 -0.007574377 0.007314366 0.005724820 -0.009698088 -0.012137748 0.007340666 -0.000286204 0.004004993 0.007802339 0.013781787 0.000863512 -0.004706564 -0.000615857 -0.001237893 -0.003760554 -0.001230628 -0.003860788 0.007377450 0.001962059 -0.008253192 0.004384627 0.000447008 0.002072125 0.005637991 0.003419833 -0.000405561 0.004322855 0.013595229 0.004031942 -0.005914988 -0.000747443 0.007637706 0.000125490 -0.004352967 0.001179719 0.009014738 0.012219358 -0.006754361 -0.006472462 -0.012647689 0.004236552 0.003863057 -0.001143401 0.002573574 -0.006044403 -0.008952397 -0.004595955 0.000368802 0.004892749 -0.003414479 0.005410171 0.002385000 0.003104111 -0.005109940 -0.009695088 -0.008417929 -0.002043825 -0.012144398 -0.006556847 0.001334722 0.004610333 -0.007444063 -0.004670723 -0.012956223 0.004044919 -0.009080447 0.001721229 -0.000114391 0.006997042 0.003782884 -0.001543433 -0.005481316 -0.003400635 0.004609750 0.002414098 0.002748471 0.004963584 -0.002946116 -0.000117446 0.001518196 -0.001376516 0.005627319 0.004080169 -0.004261603 -0.002883130 0.001302783 0.005746024 -0.003276969 0.005100789 0.000760046 0.002765286 -0.000233153 0.006026726 -0.002536320 -0.006336596 -0.001026062 0.002389413 0.071311191 0.011095287 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1034.82460034447 -1034.82461081191 -0.000010467434 -1034.82461070837 0.000000103535 -1034.82461088044 -0.000000172071 -1034.82461088219 -0.000000001750 -1034.82461088322 -0.000000001027 -1034.82461088329 -0.000000000067 -1034.82461088327 0.000000000021 -1034.82461088 8 1.029601266161e+03 -6.549870671099e+03 2.413467458279e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1033211983. IVT= 292858 IEndB= 292858 NGot= 4160749568 MDV= 3141172886 LenX= 3141172886 LenY= 3141082445 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 45150 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.760310 -14.051830 -13.999561 -13.997333 -13.979055 -9.962572 -9.947529 -9.942537 -9.940387 -9.936128 -9.932822 -9.930762 -9.930146 -9.927994 -9.926905 -9.924986 -9.919420 -9.910772 -9.908061 -9.902065 -9.898398 -9.897436 -9.891135 -9.889972 -0.934096 -0.932691 -0.846963 -0.845627 -0.813277 -0.764730 -0.715558 -0.702224 -0.701691 -0.695418 -0.669978 -0.661225 -0.648148 -0.625842 -0.590279 -0.589960 -0.569127 -0.568552 -0.544501 -0.533969 -0.516956 -0.509930 -0.506424 -0.466726 -0.460438 -0.453603 -0.442976 -0.432239 -0.426597 -0.422581 -0.420624 -0.411588 -0.410729 -0.402796 -0.397245 -0.394085 -0.390606 -0.386533 -0.376008 -0.371373 -0.367122 -0.358174 -0.352321 -0.346617 -0.343326 -0.338526 -0.336573 -0.326463 -0.324842 -0.321836 -0.318882 -0.317834 -0.314154 -0.307845 -0.303359 -0.299571 -0.297948 -0.286713 -0.259181 -0.258083 -0.210681 -0.206206 -0.199194 -0.194418 -0.175042 -0.171305 -0.046695 -0.013199 0.010560 0.037152 0.050667 0.060743 0.061941 0.073685 0.083719 0.085931 0.089909 0.098770 0.101319 0.103910 0.108839 0.111875 0.115548 0.118936 0.123980 0.124489 0.129283 0.132237 0.135078 0.138918 0.140661 0.147266 0.150939 0.153474 0.154192 0.157138 0.158966 0.161247 0.169161 0.171259 0.176190 0.177935 0.178518 0.179996 0.182119 0.184803 0.190331 0.192991 0.199075 0.202425 0.203383 0.210601 0.215975 0.220150 0.221740 0.227617 0.229527 0.234439 0.237405 0.253240 0.255639 0.257898 0.262711 0.264672 0.277515 0.287372 0.288198 0.292696 0.295481 0.299011 0.306286 0.310083 0.314967 0.317004 0.323613 0.327379 0.334689 0.343828 0.347630 0.348142 0.353439 0.358181 0.364971 0.366470 0.369697 0.375260 0.377650 0.382173 0.386564 0.391677 0.395563 0.399421 0.402160 0.409209 0.409882 0.421036 0.422805 0.433539 0.435962 0.441993 0.443362 0.448726 0.453707 0.459306 0.461344 0.475933 0.486798 0.495187 0.501374 0.506244 0.513665 0.536867 0.541235 0.544907 0.563734 0.585711 0.605885 0.617829 0.622031 0.627736 0.645136 0.647675 0.666008 0.690429 0.703269 0.715685 0.719984 0.740009 0.751859 0.769633 0.806504 0.829588 0.839726 0.850854 0.874232 0.874883 0.889571 0.898830 0.901930 0.911498 0.915426 0.920473 0.929228 0.935666 0.951183 0.957368 0.962788 0.971610 0.977799 0.980146 0.986863 0.994499 1.019209 1.035167 1.039040 1.053077 1.063278 1.069917 1.074388 1.077492 1.084976 1.096159 1.107677 1.111451 1.120167 1.126400 1.132573 1.141519 1.157710 1.159283 1.169811 1.184377 1.185278 1.206624 1.215715 1.226920 1.231587 1.254474 1.280751 1.295976 1.300845 1.354957 1.380114 1.410090 1.430554 1.472680 1.494433 1.499309 1.522322 1.544159 1.586387 1.707190 22.345705 22.448411 22.491711 22.509575 22.529428 22.549450 22.552207 22.559034 22.585096 22.589757 22.617330 22.627917 22.637814 22.641178 22.655630 22.661887 22.674757 22.692640 22.783227 31.520514 31.533502 31.543068 31.588668 41.521369 29.118320 22.044549 22.049312 22.049623 22.046543 15.954892 15.957285 15.958450 15.958416 15.952948 15.957879 15.959044 15.958243 15.957327 15.959207 15.957498 15.952821 15.955470 15.955044 15.956447 15.954789 15.956587 15.957054 15.957062 2.382454 1.788944 1.713469 1.821144 1.964519 1.537449 1.476341 1.549072 1.516591 1.394384 1.616469 1.686705 1.591005 1.662640 1.519736 1.534807 1.482556 1.490881 1.538277 1.537076 1.359598 1.388338 1.345676 1.250629 1.307236 1.249781 1.108220 1.155679 1.374182 1.171884 1.248739 1.061338 1.208977 1.217721 1.123474 1.245712 1.226004 1.181635 1.375863 1.272049 1.441194 1.184773 1.230072 1.188937 1.215352 1.271005 1.528271 1.219005 1.267705 1.140327 1.182352 1.192192 1.406281 1.399882 1.305959 1.271308 1.257304 1.204208 1.863364 1.559472 1.915048 2.104111 1.450995 1.468330 1.675031 1.696089 1.543008 1.585944 1.790905 1.224724 1.869824 1.041648 1.078655 1.250418 1.202919 1.123897 1.387563 1.265963 1.399415 1.294340 1.212176 1.228208 1.310511 1.414519 1.430621 1.486329 1.353169 1.370823 1.385019 1.284318 1.379706 1.221097 1.175432 1.354315 1.144206 1.218148 1.443141 1.357612 1.218665 1.347945 1.361352 1.110874 1.292203 1.146263 1.467606 1.434403 1.334353 1.379123 1.296918 1.407734 1.618675 1.339587 1.374395 1.756193 1.356949 1.562706 1.290753 1.745313 1.546994 1.293885 1.317045 1.312921 1.493070 1.425269 1.468242 1.532229 1.525850 1.505684 1.653475 1.486927 1.974340 1.772879 1.683419 1.828980 1.939052 1.862875 1.507180 1.682738 1.717010 1.841415 1.720950 1.811067 1.996127 1.455174 1.911783 1.848207 1.879786 2.101517 2.015994 2.152011 2.116923 2.151205 1.787834 1.837999 2.100440 1.991413 2.173150 2.114741 2.126543 2.067782 2.013916 2.085619 2.188337 2.381264 1.952047 2.212833 1.917239 1.884053 1.957777 2.452233 2.037069 2.037465 2.002225 2.048569 2.228307 1.957524 2.169675 2.217160 2.761004 1.909645 2.445911 1.735942 2.163912 2.518727 2.247376 2.809141 2.211827 2.455860 2.252132 2.457910 2.489740 2.584193 2.482969 2.715265 2.844810 2.701832 2.892797 2.844727 2.913288 2.986202 2.824490 2.923540 2.814014 2.945618 2.826960 2.831139 2.933993 2.931466 2.872596 2.853213 2.757425 2.982989 2.900072 2.715679 2.671034 2.641150 2.729998 2.720302 2.686947 2.713338 2.638063 2.663001 2.652591 2.749661 2.757003 2.714843 2.698320 2.793958 2.613926 2.661670 2.772427 2.710190 2.644633 2.758069 2.747965 2.695518 2.726007 2.797310 2.865886 2.817353 2.773285 2.840352 2.991847 2.865689 3.299702 2.925053 3.202815 3.972578 3.929326 3.663094 3.876202 5.163589 57.408311 57.404432 57.402869 57.409847 57.409864 57.412527 57.410659 57.410564 57.402995 57.381058 57.390517 57.385145 57.382601 57.386659 57.389847 57.393407 57.390762 57.394309 57.382510 80.071842 80.071757 80.071436 80.068612 105.847449 1.029601266161D+03 PT9765.700S Wed May 3 01:59:06 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13229 0.85947 0.94216 0.87985 1.23791 1.00751 1.20483 0.41592 0.17943 0.36320 1.15938 0.83084 0.83300 0.75165 0.91297 0.96179 1.14966 0.06404 0.07473 0.30805 1.15908 0.83096 0.82727 0.68184 1.00800 1.02770 1.10904 0.06614 0.14345 0.30835 1.15940 0.83082 0.83592 0.74725 0.97174 0.92012 1.13339 0.10018 0.05004 0.28749 1.15967 0.83032 0.88311 0.72639 0.93221 1.06736 0.96891 -0.07398 0.22650 0.27750 1.17431 0.81412 0.73637 0.61101 0.79982 0.95042 0.90123 0.01926 0.23864 0.14482 1.17417 0.81408 0.72164 0.66405 0.86108 0.93794 0.91408 0.11758 0.15064 0.17862 1.17427 0.81392 0.77050 0.30444 0.92886 0.84596 0.82750 -0.08768 0.17277 0.17033 1.17422 0.81410 0.73099 0.67333 0.95073 0.80844 0.91695 0.20376 0.07042 0.14643 1.17427 0.81415 0.73498 0.59547 0.86647 0.92599 0.87078 0.04855 0.18837 0.14339 1.17425 0.81416 0.73431 0.59974 0.90565 0.81631 0.94723 0.06693 0.08512 0.18617 1.17426 0.81412 0.73359 0.61857 0.94632 0.82421 0.89617 0.20454 0.01379 0.13862 1.17421 0.81384 0.76137 0.25946 0.85476 0.91604 0.88440 -0.07104 0.00014 0.13398 1.17433 0.81414 0.74497 0.59685 0.90722 0.74120 0.97262 0.12215 0.06498 0.19606 1.17433 0.81413 0.74380 0.60564 0.84328 0.92680 0.85095 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0.17694 1.17432 0.81413 0.73504 0.65311 0.94361 0.78219 0.91285 0.21582 0.05821 0.14664 1.17433 0.81419 0.73409 0.60729 0.86695 0.89746 0.87017 0.06099 0.16643 0.15383 1.17432 0.81419 0.73350 0.61149 0.88692 0.81269 0.93756 0.06460 0.10000 0.19221 1.17434 0.81419 0.73325 0.63489 0.93206 0.81237 0.88469 0.21696 0.02783 0.14545 1.17430 0.81393 0.75948 0.31199 0.83936 0.90433 0.86328 -0.08444 -0.02045 0.14609 1.17441 0.81414 0.74439 0.61435 0.88178 0.74094 0.96375 0.11121 0.07845 0.19442 1.17441 0.81414 0.74391 0.61713 0.84606 0.88812 0.85295 0.09164 0.15534 0.14070 1.17433 0.81393 0.76142 0.38697 0.88814 0.88553 0.82898 -0.05530 0.11842 0.20090 1.17435 0.81426 0.73441 0.61518 0.87614 0.83938 0.90628 0.07572 0.11842 0.17218 1.17436 0.81422 0.73406 0.62182 0.78688 0.92395 0.90844 0.04763 0.14963 0.16299 1.17432 0.81410 0.74494 0.54356 0.89897 0.90996 0.82410 0.03856 0.19450 0.23821 1.17438 0.81407 0.75144 0.55906 0.90368 0.91038 0.80160 0.02614 0.19495 0.21246 1.17441 0.81415 0.75313 0.53382 0.91736 0.88211 0.80188 0.09887 0.04109 0.21346 1.17440 0.81417 0.75275 0.52561 0.92319 0.88231 0.80095 0.12238 0.05073 0.18921 1.17426 0.81434 0.72705 0.67970 0.87729 0.91603 0.91159 0.14492 0.21877 0.20890 1.17426 0.81434 0.72702 0.67667 0.90522 0.90201 0.89828 0.19655 0.18990 0.18620 0.51228 0.30372 0.51428 0.24351 0.50716 0.22918 0.51427 0.27439 0.51584 0.26281 0.51161 0.24575 0.50954 0.29938 0.51349 0.26910 0.51584 0.28517 0.50843 0.30248 0.51232 0.27980 0.51647 0.25216 0.51191 0.29262 0.51567 0.26863 0.51580 0.27085 0.51179 0.29346 0.51285 0.29337 0.51785 0.27596 0.51249 0.29020 0.51924 0.28114 0.51493 0.25163 0.51335 0.23885 0.51606 0.26314 0.51599 0.26010 0.50899 0.26317 0.51265 0.27663 0.50912 0.27873 0.50893 0.26394 0.51208 0.27687 0.50920 0.28188 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O N N N N 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 H H -0.245606 -0.080247 -0.207584 -0.097954 -0.070502 -0.358127 -0.515030 0.161682 -0.435910 -0.345728 -0.327468 -0.376041 0.292129 -0.317839 -0.324406 -0.003325 -0.326334 -0.323975 -0.381236 -0.348171 -0.230280 -0.235678 -0.672854 -0.670461 0.184001 0.242212 0.263669 0.211346 0.221356 0.242637 0.191082 0.217417 0.198987 0.189080 0.207886 0.231372 0.195467 0.215701 0.213350 0.194746 0.193779 0.206194 0.197305 0.199615 0.233443 0.247798 0.220798 0.223909 0.227844 0.210712 0.212152 0.227130 0.211042 0.208914 0.00000 1.54674167e-03 1.49038386e+00 1.84597681e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0039 3.7882 0.4692 3.8171 -157.1307 -139.8311 -150.1793 5.6974 5.6183 -6.6993 -8.0837 9.2160 -1.1323 5.6974 5.6183 -6.6993 219.2501 -12.7467 14.3259 -7.7378 -20.8139 -12.5769 2.2914 -8.3353 6.3273 13.8083 -10083.6567 -5375.9398 -537.7153 -427.1435 432.8526 -198.6506 -69.7472 180.8560 -2.4351 -2245.5167 -1689.0027 -1054.0808 -1.6471 -11.5844 -64.1684 0 -1034.8246109 3.768E-9 7.349E-6 -6.0100192,6.8518456,-0.8418263,4.2358566,4.1770439,-4.9807764 C01 [X(C19H30N4O1)] 0.0015467 1.4903839 0.1845977 @ 0.000013668 -0.000013582 -0.000008735 -0.000002372 0.000008486 0.000011627 -0.000008334 -0.000018818 -0.000018840 0.000016902 -0.000002190 -0.000002773 0.000007215 -0.000027438 0.000009400 -0.000012257 0.000004725 -0.000007662 0.000000856 -0.000004801 0.000002424 -0.000010242 0.000038248 0.000009547 -0.000005510 0.000011824 0.000004317 0.000015377 0.000004817 -0.000002367 0.000017419 -0.000014326 -0.000000491 -0.000003593 -0.000000390 0.000001653 0.000006158 -0.000007439 0.000020963 -0.000025057 0.000025253 0.000002744 -0.000017088 -0.000000740 0.000008572 0.000003415 0.000007407 -0.000015047 0.000003712 -0.000000470 -0.000000113 0.000003398 -0.000005782 0.000004392 -0.000007529 -0.000000041 0.000000190 -0.000001256 -0.000000059 -0.000004939 0.000003146 -0.000003501 -0.000001993 0.000000091 -0.000000434 0.000002428 -0.000005574 0.000002754 -0.000006662 0.000002617 0.000002974 -0.000000025 0.000000895 -0.000001537 0.000004609 -0.000000152 -0.000000280 0.000000975 -0.000001275 -0.000001391 0.000003500 0.000000121 0.000000243 -0.000000624 0.000000468 -0.000005296 0.000000231 0.000000574 0.000001821 -0.000003046 -0.000001235 0.000001748 0.000001445 -0.000003204 0.000000787 0.000002068 -0.000003443 0.000001387 0.000000437 -0.000000876 0.000003288 0.000001363 -0.000003744 0.000000168 -0.000005643 -0.000001480 -0.000005671 0.000000347 0.000002213 -0.000000199 0.000001709 0.000001961 0.000001815 0.000003815 0.000001692 0.000000901 0.000001801 0.000001981 0.000000024 0.000000324 -0.000000650 0.000000426 -0.000004129 0.000002620 -0.000002160 0.000000233 0.000000739 0.000000749 -0.000003807 -0.000000935 0.000000372 -0.000003251 0.000001883 0.000000126 -0.000002287 -0.000001796 -0.000002378 0.000002173 -0.000000205 -0.000001062 -0.000000912 -0.000001117 -0.000002543 0.000001894 0.000002631 -0.000002680 -0.000001749 0.000003195 0.000004268 0.000001764 0.000002151 -0.000002165 -0.000004764 -0.000001874 0.000002122 -0.000001489 0.000001767 0.000001149 -0.000001638 0.000001929 -0.000000509 -0.000003954 300.2294999999998 AuxInfo=1/0/N:23,24,17,18,22,21,20,19,7,6,12,9,10,11,14,15,16,13,8,5,4,2,3,1/E:(1,2)(3,4)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,17.3,18.3,19.3,20.2/rA:54ONNNN2CCC3CCCCC3CCC3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s3s5s7;s3;s2;s2;s4s9;s3;s1s10;s1s11;s5s13;s4;s4;s13;s16;s19;s20s21;s17;s18;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000029810 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C19H30N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2294999999998 0 1 AuxInfo=1/0/N:23,24,17,18,22,21,20,19,7,6,12,9,10,11,14,15,16,13,8,5,4,2,3,1/E:(1,2)(3,4)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,17.3,18.3,19.3,20.2/rA:54ONNNN2CCC3CCCCC3CCC3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s3s5s7;s3;s2;s2;s4s9;s3;s1s10;s1s11;s5s13;s4;s4;s13;s16;s19;s20s21;s17;s18;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17989.inp" -scrdir="/scratch/" chk=000029810-Freq.chk nprocshared=8 mem=31GB #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 000029810 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 16 14 14 14 14 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 1 1 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000301 0.000059 0.086437 0.023537 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.167864e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2071.9773295419 300 696 300 90 90 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F C19H30N4O 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 0 300.2294999999998 AuxInfo=1/0/N:23,24,17,18,22,21,20,19,7,6,12,9,10,11,14,15,16,13,8,5,4,2,3,1/E:(1,2)(3,4)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,17.3,18.3,19.3,20.2/rA:54ONNNN2CCC3CCCCC3CCC3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s3s5s7;s3;s2;s2;s4s9;s3;s1s10;s1s11;s5s13;s4;s4;s13;s16;s19;s20s21;s17;s18;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2445451 0.1386963 0.0923186 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= 20910 NPrTT= 104790 LenC2= 17564 LenP2D= 53187. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 6.88D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 281 281 282 284 284 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1034.41670871089 -1034.48597357530 -0.069264864404 -1034.72527572211 -0.239302146808 -1034.73369481267 -0.008419090561 -1034.82053369647 -0.086838883804 -1034.82405438334 -0.003520686871 -1034.82446876749 -0.000414384148 -1034.82454794134 -0.000079173848 -1034.82455332292 -0.000005381585 -1034.82457828146 -0.000024958535 -1034.82457864119 -0.000000359730 -1034.82457868800 -0.000000046809 -1034.82457879190 -0.000000103908 -1034.82457880021 -0.000000008307 -1034.82457880085 -0.000000000635 -1034.82457880094 -0.000000000093 -1034.82457880094 0.000000000003 -1034.82457880 17 1.029601324748e+03 -6.549870616487e+03 2.413467383396e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1033212487. IVT= 293362 IEndB= 293362 NGot= 4160749568 MDV= 3141172382 LenX= 3141172382 LenY= 3141081941 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 45150 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1032934853. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 45150 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.89D-14 1.00D-09 XBig12= 4.32D+02 1.16D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.89D-14 1.00D-09 XBig12= 1.20D+02 2.69D+00. 162 vectors produced by pass 2 Test12= 1.89D-14 1.00D-09 XBig12= 5.26D-01 8.96D-02. 162 vectors produced by pass 3 Test12= 1.89D-14 1.00D-09 XBig12= 1.63D-04 9.75D-04. 81 vectors produced by pass 4 Test12= 1.89D-14 1.00D-09 XBig12= 1.82D-08 1.15D-05. 5 vectors produced by pass 5 Test12= 1.89D-14 1.00D-09 XBig12= 1.98D-12 9.92D-08. 2 vectors produced by pass 6 Test12= 1.89D-14 1.00D-09 XBig12= 7.50D-16 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 736 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 304.540 23.955 253.825 15.127 -9.866 162.872 477.067 36.884 427.300 43.498 -43.622 297.135 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4991.400S Wed May 3 02:09:52 2017 -18.76031 -14.05184 -13.99955 -13.99737 -13.97906 -9.96257 -9.94752 -9.94254 -9.94038 -9.93612 -9.93282 -9.93077 -9.93014 -9.92799 -9.92691 -9.92498 -9.91942 -9.91077 -9.90806 -9.90207 -9.89839 -9.89743 -9.89114 -9.88997 -0.93409 -0.93269 -0.84697 -0.84562 -0.81328 -0.76473 -0.71556 -0.70222 -0.70169 -0.69542 -0.66998 -0.66122 -0.64815 -0.62584 -0.59028 -0.58996 -0.56913 -0.56855 -0.54450 -0.53397 -0.51696 -0.50993 -0.50642 -0.46672 -0.46043 -0.45360 -0.44298 -0.43224 -0.42659 -0.42258 -0.42062 -0.41159 -0.41073 -0.40279 -0.39724 -0.39409 -0.39061 -0.38653 -0.37601 -0.37137 -0.36712 -0.35817 -0.35232 -0.34662 -0.34333 -0.33853 -0.33657 -0.32646 -0.32484 -0.32184 -0.31888 -0.31784 -0.31415 -0.30784 -0.30336 -0.29957 -0.29795 -0.28671 -0.25918 -0.25808 -0.21068 -0.20620 -0.19919 -0.19442 -0.17504 -0.17133 -0.04669 -0.01320 0.01056 0.03716 0.05067 0.06074 0.06193 0.07368 0.08372 0.08594 0.08991 0.09877 0.10132 0.10390 0.10883 0.11187 0.11554 0.11894 0.12397 0.12450 0.12928 0.13224 0.13508 0.13892 0.14066 0.14726 0.15094 0.15347 0.15419 0.15714 0.15897 0.16125 0.16914 0.17126 0.17619 0.17793 0.17852 0.17999 0.18211 0.18480 0.19033 0.19299 0.19907 0.20243 0.20339 0.21060 0.21599 0.22015 0.22174 0.22762 0.22953 0.23443 0.23740 0.25324 0.25566 0.25791 0.26272 0.26467 0.27751 0.28742 0.28820 0.29269 0.29548 0.29901 0.30630 0.31008 0.31498 0.31700 0.32361 0.32739 0.33467 0.34382 0.34765 0.34814 0.35344 0.35818 0.36497 0.36646 0.36970 0.37526 0.37766 0.38217 0.38656 0.39166 0.39556 0.39941 0.40215 0.40918 0.40987 0.42104 0.42280 0.43354 0.43597 0.44201 0.44336 0.44873 0.45371 0.45931 0.46134 0.47594 0.48679 0.49520 0.50141 0.50625 0.51367 0.53687 0.54125 0.54490 0.56378 0.58572 0.60588 0.61781 0.62204 0.62774 0.64515 0.64766 0.66600 0.69045 0.70330 0.71569 0.72000 0.74003 0.75186 0.76964 0.80652 0.82960 0.83971 0.85086 0.87424 0.87489 0.88957 0.89884 0.90193 0.91150 0.91545 0.92048 0.92922 0.93567 0.95118 0.95739 0.96279 0.97162 0.97781 0.98015 0.98687 0.99450 1.01921 1.03517 1.03903 1.05308 1.06326 1.06992 1.07438 1.07748 1.08497 1.09616 1.10768 1.11145 1.12017 1.12640 1.13257 1.14152 1.15770 1.15929 1.16983 1.18438 1.18527 1.20662 1.21571 1.22693 1.23159 1.25448 1.28075 1.29597 1.30084 1.35496 1.38011 1.41009 1.43056 1.47266 1.49443 1.49930 1.52230 1.54415 1.58639 1.70720 22.34571 22.44841 22.49171 22.50957 22.52943 22.54945 22.55220 22.55904 22.58510 22.58976 22.61733 22.62792 22.63781 22.64118 22.65563 22.66189 22.67476 22.69264 22.78323 31.52051 31.53347 31.54307 31.58866 41.52137 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O N N N N 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 H H -0.245641 -0.080246 -0.207626 -0.098018 -0.070443 -0.358073 -0.514891 0.161567 -0.435742 -0.345764 -0.327396 -0.375932 0.292182 -0.317794 -0.324382 -0.003448 -0.326549 -0.323957 -0.381160 -0.348083 -0.230381 -0.235652 -0.672785 -0.670438 0.183962 0.242219 0.263638 0.211298 0.221253 0.242630 0.191062 0.217409 0.198965 0.189056 0.207858 0.231361 0.195456 0.215702 0.213341 0.194733 0.193809 0.206259 0.197322 0.199603 0.233401 0.247787 0.220836 0.223906 0.227832 0.210717 0.212154 0.227133 0.211042 0.208910 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 O N N N N C C C C C C C C C C C C C C C C C C C -0.245641 -0.080246 -0.207626 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.2008 16.0963 22.5266 29.5838 40.3865 47.0422 63.6408 72.4430 84.1614 89.4583 115.1663 150.7891 160.3081 178.6470 201.0335 212.3812 231.5292 241.9746 263.1221 268.8474 285.1412 301.9335 308.4391 321.9877 350.7507 384.3650 396.7339 405.2674 432.5775 443.6786 451.5916 470.9848 483.3287 517.9170 533.7534 583.3884 594.4378 604.0854 671.2506 708.7810 719.9503 751.4355 761.6999 769.0146 770.1759 777.0832 789.7031 796.5034 801.6065 811.5279 842.4728 853.5799 859.9571 892.5691 899.7204 918.2704 933.5725 974.0701 989.4041 996.8082 1005.5436 1019.4648 1026.4598 1034.6304 1035.8869 1054.1200 1061.9729 1073.9235 1075.6757 1084.4890 1085.0128 1091.9010 1101.4627 1122.4555 1126.3085 1138.7056 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