Gaussian 09 GINC-KIMIK2034 CBGUSER 000051893 EM64L-G09RevD.01 18-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 292.20419999999984 0 1 AuxInfo=1/0/N:15,16,12,13,9,10,23,21,22,19,20,6,7,8,14,18,11,17,5,4,1,3,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)/CRV:7.3,8.3,9.3,10.3,11.3,16.3,18.3,22.1/rA:53OOO1NNCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s6;s7;s1s8;s9;s10;s2s11;s12;s13;s2s3s5;s5;s18;s18;s19;s20;s21s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s1;s5;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29182.inp" -scrdir="/scratch/" chk=000051893.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000051893 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 16 16 14 14 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 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 (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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 18 18 19 19 20 20 21 21 22 22 23 11 47 14 17 17 6 7 8 17 18 48 9 24 25 10 26 27 11 28 29 12 30 31 13 32 33 14 34 15 35 36 16 37 38 39 40 41 42 43 44 45 46 19 20 21 49 22 50 23 51 23 52 53 1.4306 0.9727 1.4242 1.3731 1.225 1.4639 1.458 1.464 1.3813 1.4136 1.017 1.5277 1.0955 1.0983 1.5277 1.0983 1.0968 1.5305 1.1 1.0965 1.5291 1.0974 1.0936 1.5291 1.0951 1.0978 1.5272 1.0945 1.5204 1.0962 1.0962 1.5204 1.0963 1.0962 1.0962 1.0962 1.0947 1.0944 1.0947 1.0947 1.0944 1.0947 1.3949 1.3949 1.3948 1.087 1.3949 1.0812 1.3947 1.0861 1.3949 1.0863 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 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 11 14 6 6 7 17 17 18 4 4 4 9 9 24 4 4 4 10 10 26 4 4 4 11 11 28 6 6 6 12 12 30 7 7 7 13 13 32 1 1 1 8 8 14 9 9 9 15 15 35 10 10 10 16 16 37 2 2 2 11 11 39 12 12 12 41 41 42 13 13 13 44 44 45 2 2 3 5 5 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 47 17 7 8 8 18 48 48 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 8 14 34 14 34 34 15 35 36 35 36 36 16 37 38 37 38 38 11 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 3 5 5 19 20 20 21 49 49 22 50 50 23 51 51 23 52 52 22 53 53 107.7657 116.3446 110.623 110.2858 110.614 128.0062 116.2761 115.7176 110.329 111.5705 111.0961 106.9289 110.7252 106.041 110.3322 111.4437 110.9965 110.8948 106.8496 106.1556 112.0846 111.0017 112.7777 109.4548 107.9573 103.1437 111.1876 109.6472 111.6664 109.5188 107.5667 107.1404 111.1884 111.636 109.4492 108.3091 109.3633 106.7739 108.2038 108.5647 105.8353 113.3282 111.5001 109.0928 111.5102 109.8905 109.879 109.2126 108.9994 107.2463 111.5078 109.847 109.9151 109.1848 109.0326 107.2513 108.8423 109.3953 108.8513 110.3924 109.845 109.4879 111.0435 110.2847 110.9542 108.1112 108.2735 108.067 111.0117 110.2542 111.0177 108.0787 108.3055 108.0656 123.2447 109.0115 127.7439 119.9924 120.011 119.9966 120.0055 120.7328 119.2617 119.9926 124.1659 115.8415 120.0009 120.0052 119.9939 120.0024 120.0752 119.9224 120.0019 120.0016 119.9965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 47 47 47 17 17 17 14 14 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 18 18 48 48 17 17 48 48 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 1 1 1 8 8 8 34 34 34 9 9 9 35 35 35 36 36 36 10 10 10 37 37 37 38 38 38 5 5 20 20 5 5 19 19 18 18 49 49 18 18 50 50 19 19 51 51 20 20 52 52 1 1 1 2 2 2 2 2 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 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 8 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 11 11 11 14 14 14 17 17 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 17 17 17 17 18 18 18 18 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 8 14 34 11 39 40 3 5 9 24 25 9 24 25 10 26 27 10 26 27 11 28 29 11 28 29 2 3 2 3 19 20 19 20 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 1 14 34 1 14 34 1 14 34 15 35 36 15 35 36 15 35 36 16 37 38 16 37 38 16 37 38 2 39 40 2 39 40 2 39 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 21 49 21 49 22 50 22 50 23 51 23 51 23 52 23 52 22 53 22 53 21 53 21 53 64.5375 -58.8426 -175.8384 179.9978 -59.3069 60.2923 0.0014 179.9639 159.9957 41.2857 -76.8132 -77.31 163.98 45.8811 -80.0009 43.6534 161.749 157.4962 -78.8495 39.2462 154.9013 -82.3622 32.8123 -82.3992 40.3374 155.5119 -179.9936 -0.0333 -0.0663 179.894 179.9976 -0.0417 0.0699 -179.9694 179.1353 -59.6077 58.9832 -59.3585 61.8986 -179.5106 55.7284 176.9855 -64.4237 179.128 58.0492 -59.9414 55.1563 -65.9224 176.087 -60.1091 178.8121 60.8215 -178.3621 -57.9108 65.6441 58.0293 178.4807 -57.9645 -53.5626 66.8887 -169.5564 178.5537 -60.1983 57.5824 57.2215 178.4695 -63.7498 -58.8952 62.3527 -179.8665 178.5508 -60.2674 57.5149 -58.4384 62.7433 -179.4743 57.5697 178.7515 -63.4662 78.862 -41.218 -162.0518 -41.3846 -161.4645 77.7017 -166.2492 73.6709 -47.1629 -59.7171 -179.5387 60.7526 178.6412 58.8196 -60.8891 61.7662 -58.0554 -177.764 -60.2367 -179.9771 60.2949 178.1967 58.4563 -61.2717 61.3126 -58.4278 -178.1557 179.9732 -0.0209 0.0125 -179.9816 -179.9677 0.0137 -0.007 179.9744 -0.0115 -179.9947 179.9826 -0.0006 0.0005 179.9941 -179.9823 0.0112 0.0051 -179.9986 179.9883 -0.0154 0.0005 -179.9959 -179.9931 0.0105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 318 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= 19701 NPrTT= 98476 LenC2= 16556 LenP2D= 49962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 8.08D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00216 0.00276 0.00376 0.00386 0.00392 0.00400 0.00446 0.00473 0.00497 0.00775 0.00934 0.00945 0.01132 0.01471 0.01725 0.01905 0.01980 0.02001 0.02112 0.02153 0.02156 0.02157 0.02157 0.02158 0.02158 0.02160 0.02176 0.03540 0.03556 0.03573 0.03601 0.04171 0.04245 0.04404 0.04608 0.04798 0.04846 0.04868 0.04880 0.04902 0.05451 0.05525 0.05543 0.05548 0.05563 0.05616 0.05618 0.05648 0.06127 0.06756 0.07585 0.08356 0.08379 0.08384 0.08396 0.09228 0.09515 0.09566 0.11170 0.12169 0.12216 0.12236 0.12246 0.12749 0.12965 0.12987 0.13483 0.15340 0.15958 0.15999 0.16000 0.16000 0.16000 0.16001 0.16001 0.16002 0.16006 0.16013 0.16024 0.16147 0.16847 0.18698 0.19078 0.20732 0.21424 0.21784 0.21900 0.21912 0.21989 0.22004 0.22035 0.22290 0.22630 0.23174 0.23724 0.24592 0.24969 0.25302 0.26447 0.29041 0.29514 0.29580 0.29683 0.29971 0.30237 0.30395 0.30809 0.31337 0.33506 0.33795 0.33897 0.33912 0.33945 0.34042 0.34070 0.34096 0.34102 0.34104 0.34135 0.34159 0.34194 0.34229 0.34249 0.34270 0.34273 0.34277 0.34296 0.34307 0.34359 0.34437 0.35117 0.35161 0.35236 0.35263 0.35306 0.35983 0.36578 0.37558 0.38083 0.39439 0.42065 0.42383 0.42656 0.44746 0.44969 0.46364 0.46485 0.46633 0.48448 0.49748 0.50389 0.52847 0.91552 RFO step: Lambda=-2.29993883D-08. 1 2 3 0.00198974 0.00000106 0.00000000 0.00000028 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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 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 2.78367 1.87507 2.82340 2.66944 2.36925 2.80969 2.81111 2.80112 2.61711 2.69040 1.93145 2.91772 2.09045 2.11676 2.91652 2.11661 2.09250 2.93008 2.10540 2.08880 2.92075 2.09376 2.09582 2.92159 2.09538 2.09328 2.89008 2.08780 2.91810 2.09700 2.09667 2.91764 2.09665 2.09671 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1.92100 1.85524 1.93273 1.94100 1.82321 1.96791 1.90878 1.88366 1.96480 1.90886 1.90907 1.91279 1.91087 1.85417 1.96691 1.90840 1.90898 1.91131 1.91073 1.85410 1.84642 1.89291 1.91008 1.95321 1.92972 1.92903 1.93680 1.94731 1.93815 1.88221 1.87458 1.88186 1.93721 1.94593 1.93695 1.88169 1.87781 1.88150 2.16505 1.88031 2.23782 2.04558 2.14558 2.09203 2.09788 2.09315 2.09215 2.07973 2.08932 2.11414 2.09966 2.08512 2.09840 2.11673 2.07473 2.09173 2.08034 2.10046 2.10238 1.35936 -0.84317 -2.87074 -3.12384 -1.02573 1.07998 0.02858 -3.11010 2.64856 0.55461 -1.47585 -1.34134 2.84789 0.81743 -1.35413 0.80551 2.83228 2.63055 -1.49298 0.53378 2.48334 -1.68460 0.39000 -1.50235 0.61289 2.68749 -3.13208 0.01259 0.00599 -3.13253 -3.14098 0.00009 0.00420 -3.13792 3.09644 -1.05637 0.96705 -1.09743 1.03294 3.05636 0.91864 3.04901 -1.21075 3.10442 0.97693 -1.04611 0.92692 -1.20057 3.05958 -1.08616 3.06953 1.04650 2.96403 -1.13170 0.96406 0.79757 2.98501 -1.20241 -1.21603 0.97142 3.06718 3.12813 -1.02432 0.99969 1.01197 -3.14047 -1.11647 -1.01712 1.11362 3.13762 3.13635 -1.01689 1.00672 -1.01104 1.11891 -3.14067 1.01819 -3.13504 -1.11143 1.01924 -1.03899 3.08558 -1.16371 3.06124 0.90263 3.00932 0.95109 -1.20752 -1.04949 3.13422 1.03426 3.10518 1.00571 -1.09425 1.07793 -1.02154 -3.12150 -1.04066 -3.13883 1.04662 3.11422 1.01605 -1.08169 1.08798 -1.01019 -3.10793 3.14083 -0.00131 -0.00026 3.14079 -3.14084 0.00054 0.00022 -3.14159 -0.00001 3.14143 -3.14106 0.00038 0.00009 -3.14119 -3.14128 0.00063 0.00031 3.14147 -3.14113 0.00004 -0.00035 -3.14151 3.14092 -0.00025 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000006 0.006942 0.001990 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.725121e-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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 18 18 19 19 20 20 21 21 22 22 23 11 47 14 17 17 6 7 8 17 18 48 9 24 25 10 26 27 11 28 29 12 30 31 13 32 33 14 34 15 35 36 16 37 38 39 40 41 42 43 44 45 46 19 20 21 49 22 50 23 51 23 52 53 1.4731 0.9922 1.4941 1.4126 1.2538 1.4868 1.4876 1.4823 1.3849 1.4237 1.0221 1.544 1.1062 1.1201 1.5434 1.1201 1.1073 1.5505 1.1141 1.1053 1.5456 1.108 1.1091 1.546 1.1088 1.1077 1.5294 1.1048 1.5442 1.1097 1.1095 1.5439 1.1095 1.1095 1.1031 1.103 1.106 1.1055 1.1067 1.1062 1.1055 1.1063 1.4208 1.4199 1.4093 1.0978 1.4117 1.0919 1.4145 1.0956 1.4137 1.0958 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 14 6 6 7 17 17 18 4 4 4 9 9 24 4 4 4 10 10 26 4 4 4 11 11 28 6 6 6 12 12 30 7 7 7 13 13 32 1 1 1 8 8 14 9 9 9 15 15 35 10 10 10 16 16 37 2 2 2 11 11 39 12 12 12 41 41 42 13 13 13 44 44 45 2 2 3 5 5 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 47 17 7 8 8 18 48 48 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 8 14 34 14 34 34 15 35 36 35 36 36 16 37 38 37 38 38 11 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 3 5 5 19 20 20 21 49 49 22 50 50 23 51 51 23 52 52 22 53 53 107.2371 115.3124 113.6416 113.7538 113.1417 127.8102 115.0996 117.09 113.1211 107.9625 111.3811 108.4234 109.3788 106.2932 113.1678 111.3143 108.0557 109.438 108.4716 106.1 111.7941 112.6569 109.2983 107.5095 108.3376 107.0467 112.6898 108.5446 109.991 109.9796 109.1247 106.3121 112.6573 109.9375 108.5994 109.0868 110.0648 106.2974 110.731 111.2154 104.4633 112.7534 109.3692 107.9226 112.5751 109.3703 109.3808 109.5954 109.4841 106.2354 112.6966 109.3425 109.3767 109.5096 109.4767 106.2318 105.7996 108.4572 109.4403 111.9105 110.5609 110.5205 110.9719 111.5727 111.0475 107.844 107.4042 107.8222 110.9939 111.4934 110.9797 107.8132 107.5902 107.8015 124.0463 107.7347 128.2187 117.2026 122.9335 119.8639 120.1997 119.928 119.8723 119.1598 119.7086 121.1316 120.302 119.4689 120.2292 121.2794 118.8732 119.8473 119.1951 120.3473 120.4576 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 47 47 47 17 17 17 14 14 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 18 18 48 48 17 17 48 48 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 1 1 1 8 8 8 34 34 34 9 9 9 35 35 35 36 36 36 10 10 10 37 37 37 38 38 38 5 5 20 20 5 5 19 19 18 18 49 49 18 18 50 50 19 19 51 51 20 20 52 1 1 1 2 2 2 2 2 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 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 8 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 11 11 11 14 14 14 17 17 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 17 17 17 17 18 18 18 18 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 8 14 34 11 39 40 3 5 9 24 25 9 24 25 10 26 27 10 26 27 11 28 29 11 28 29 2 3 2 3 19 20 19 20 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 1 14 34 1 14 34 1 14 34 15 35 36 15 35 36 15 35 36 16 37 38 16 37 38 16 37 38 2 39 40 2 39 40 2 39 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 21 49 21 49 22 50 22 50 23 51 23 51 23 52 23 52 22 53 22 53 21 53 21 77.9045 -48.29 -164.4599 -179.0762 -58.8587 61.7847 1.6785 -178.1608 151.749 31.771 -84.5662 -76.8465 163.1755 46.8383 -77.5809 46.1658 162.288 150.7151 -85.5382 30.584 142.2873 -96.5126 22.3522 -86.0641 35.1361 154.0009 -179.443 0.7264 0.366 -179.4646 -179.9271 0.0445 0.2672 -179.7612 177.3782 -60.5564 55.3743 -62.9077 59.1576 175.0883 52.6001 174.6654 -69.4038 177.8855 55.991 -59.9237 53.1155 -68.779 175.3062 -62.221 175.8845 59.9698 169.8555 -64.8121 55.265 45.719 171.0514 -68.8715 -69.6472 55.6852 175.7622 179.211 -58.7048 57.2613 57.9589 -179.9568 -63.9908 -58.2973 63.787 179.753 179.691 -58.2721 57.6717 -57.9347 64.1023 -179.9539 58.3302 -179.6328 -63.6891 58.3823 -59.5517 176.7784 -66.6869 175.3791 51.7091 172.407 54.473 -69.197 -60.1703 179.536 59.2184 177.8728 57.5791 -62.7385 61.7209 -58.5729 -178.8905 -59.6241 -179.8402 59.9682 178.4333 58.2172 -61.9745 62.3387 -57.8774 -178.069 179.9616 -0.0683 -0.0109 179.9592 -179.9602 0.0176 0.0107 -180.0115 -0.0028 179.9903 -179.973 0.0202 0.0032 -179.9779 -179.9743 0.0447 0.0165 179.9943 -179.9766 0.0012 -0.0168 -179.9945 179.9641 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 292.20419999999984 AuxInfo=1/0/N:15,16,12,13,9,10,23,21,22,19,20,6,7,8,14,18,11,17,5,4,1,3,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)/CRV:7.3,8.3,9.3,10.3,11.3,16.3,18.3,22.1/rA:53OOO1NNCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s6;s7;s1s8;s9;s10;s2s11;s12;s13;s2s3s5;s5;s18;s18;s19;s20;s21s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s1;s5;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3447747 0.1152144 0.1073093 -10.05237 -9.95480 -9.95173 -9.94537 -9.91388 -9.91047 -9.91002 -9.90750 -9.90560 -9.90016 -9.89690 -9.89294 -9.88715 -9.88435 -9.88213 -9.88100 -9.88013 -9.87464 -1.03884 -0.95616 -0.94264 -0.88060 -0.85423 -0.78204 -0.72750 -0.72223 -0.71001 -0.68512 -0.68126 -0.66226 -0.65068 -0.61787 -0.59019 -0.57193 -0.56940 -0.55389 -0.52971 -0.52150 -0.51951 -0.51503 -0.50126 -0.48633 -0.46075 -0.44626 -0.43911 -0.43854 -0.43093 -0.42147 -0.41292 -0.40540 -0.40095 -0.39446 -0.39202 -0.38962 -0.37814 -0.37525 -0.37283 -0.36632 -0.35905 -0.35665 -0.34194 -0.33884 -0.33420 -0.33018 -0.31879 -0.31372 -0.31101 -0.30754 -0.30535 -0.29515 -0.29076 -0.28715 -0.28342 -0.27977 -0.27777 -0.27300 -0.26992 -0.25682 -0.23362 -0.22953 -0.22176 -0.19786 -0.16604 -0.03877 -0.03589 0.01116 0.03320 0.04694 0.06534 0.07937 0.08496 0.08760 0.09422 0.09883 0.10197 0.10536 0.11102 0.11394 0.11872 0.12679 0.13623 0.13891 0.14025 0.14125 0.15120 0.15323 0.15814 0.16073 0.16359 0.16641 0.17275 0.17390 0.17654 0.17852 0.18366 0.18642 0.18761 0.19055 0.19484 0.19746 0.20057 0.20676 0.21249 0.21490 0.22089 0.22756 0.22816 0.23285 0.23688 0.24018 0.24603 0.25459 0.26043 0.26156 0.26628 0.26759 0.27195 0.27679 0.27784 0.28241 0.28809 0.29336 0.30103 0.30342 0.30972 0.31128 0.31676 0.32176 0.33012 0.33584 0.33993 0.34289 0.34729 0.34999 0.35789 0.36882 0.37059 0.38010 0.38467 0.39302 0.39814 0.40101 0.40411 0.40509 0.41316 0.41462 0.42367 0.42781 0.43723 0.44220 0.44534 0.44846 0.45878 0.45982 0.47899 0.48049 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0.00225 -0.01324 0.02294 -0.03404 0.01953 0.00611 0.00539 -0.00658 -0.01104 -0.00003 -0.02590 -0.00661 0.00573 -0.02494 -0.00737 -0.00861 0.01506 0.01312 -0.00734 0.01516 0.00124 0.03969 -0.01080 -0.01782 -0.03860 -0.01704 0.07880 -0.01966 0.00396 -0.03046 0.05278 -0.01340 -0.08872 -0.01699 -0.01226 0.00489 -0.01429 0.02369 0.00409 -0.02099 -0.05412 -0.00974 -0.04434 -0.02192 -0.00571 -0.02163 -0.06406 -0.02812 0.02816 -0.00226 0.00878 0.02105 -0.02395 0.01023 0.02763 -0.01116 -0.06152 -0.01618 -0.02804 0.02327 0.05845 0.03317 -0.02582 -0.10660 0.04955 -0.02940 -0.03467 0.04841 0.03477 -0.02791 0.00513 -0.04130 0.02574 -0.02623 0.03849 0.04270 -0.01959 -0.00596 -0.00281 -0.01473 0.00130 -0.00784 0.00752 0.00910 0.00347 -0.08798 -0.01039 0.00529 -0.03033 0.06526 -0.05314 0.07173 0.03241 0.01304 -0.11263 0.04975 -0.04664 0.03271 -0.00589 0.02369 -0.02842 0.00481 0.00666 -0.00626 0.01735 -0.01917 0.04494 0.01086 0.00551 0.00213 0.01034 -0.03000 0.02562 0.05635 0.15486 0.02629 0.02233 -0.03412 -0.02099 0.08145 -0.09188 0.00710 0.01525 0.03708 -0.00601 -0.03891 -0.04062 -0.00541 0.05018 0.05558 -0.05409 -0.00421 -0.07065 -0.07928 -0.24927 0.08803 -0.42697 0.06686 0.13654 -0.51396 -0.09669 -0.44905 -0.59613 -0.01073 -0.27562 -0.18528 0.45810 -0.19192 -0.12266 -0.24911 0.17353 -0.31295 0.38727 0.05147 -0.19136 -0.15753 -0.14939 -0.33020 -0.13403 0.61804 0.15472 -0.01160 0.06436 0.02947 -0.01313 0.02148 -0.00253 0.00042 0.00103 0.00086 0.01329 0.00425 -0.00017 0.00050 0.00062 0.00588 0.00083 0.00035 -0.00064 -0.00008 -0.00052 -0.00004 -0.01239 0.00048 0.00005 -0.00073 0.00081 0.00054 0.00006 -0.00001 -0.00007 0.00078 0.00001 0.00061 -0.00145 0.00013 -0.00002 0.00010 0.00004 0.00001 -0.00043 0.00192 0.00211 0.00187 -0.00060 0.00006 0.00001 0.00005 0.00000 0.00014 0.00001 0.00064 0.00474 0.00360 -0.00816 -0.00031 -0.00163 -0.00049 -0.00099 0.00188 0.00528 -0.00320 -0.00022 -0.00444 -0.00468 0.00543 0.00066 -0.00453 0.00740 -0.00406 0.00260 0.00361 -0.00086 0.00970 0.02197 -0.01513 -0.06672 0.01183 -0.02355 0.05672 0.00629 -0.00110 0.00707 0.00464 -0.02240 0.06588 -0.02812 -0.00579 -0.01171 0.02852 -0.00507 -0.00010 -0.00138 -0.00076 0.00123 -0.00126 -0.00694 -0.15117 -0.09631 -0.05945 -0.03667 0.01608 -0.00008 0.00042 0.00122 0.00245 0.00052 0.00021 0.00451 -0.00172 -0.00157 -0.03333 0.00013 0.00015 -0.00023 -0.00085 0.00002 -0.00009 0.00207 0.00596 -0.04928 0.07219 0.13516 0.18600 -0.20794 -0.08270 -0.08277 0.16586 -0.46709 0.10626 0.02461 -0.31391 0.22602 -0.55941 0.12745 0.08482 0.05900 0.12390 -0.01344 0.08097 -0.24228 -0.10494 0.28628 -0.40911 0.04356 0.21714 0.22644 0.10997 0.02990 0.05952 -0.13604 0.25181 0.01966 -0.14776 -0.22268 -0.32544 0.61077 -0.03947 0.03545 -0.19821 0.26247 -0.17253 -0.43120 -0.22107 -0.04546 -0.07577 -0.29615 0.26265 0.32300 -0.07900 -0.07581 0.03896 -0.25635 -0.24516 0.11283 -0.08785 -0.79576 -0.89122 0.49936 -0.20544 0.15904 0.30056 -0.34604 -0.02736 0.38127 -0.09905 -0.53947 -1.08984 -0.28078 -0.14480 1.90018 1.28030 -0.82743 -0.49912 0.51947 -0.35463 -0.31755 0.23885 0.05137 -0.60477 0.05371 -0.57850 -0.28112 -0.54869 0.25916 0.47859 -0.12753 -0.00471 -0.12999 -0.35308 0.13935 0.04884 -0.03120 0.04853 0.07350 -0.53517 0.46555 -0.17395 -0.64971 0.85914 -0.75855 1.97340 2.22598 -0.59838 -0.27882 1.26629 -0.97224 0.52985 0.35273 0.64725 -0.44396 -0.19838 -0.02009 -0.23263 -0.02170 -0.21276 0.64816 0.05144 -0.10465 -0.05420 0.18150 -0.21869 -0.07534 -0.14649 -0.61073 0.11315 0.09655 0.18994 0.12201 0.31903 0.80166 0.52626 0.67240 -0.44509 -0.31145 0.17879 -0.31039 -0.08509 -0.61855 -0.22525 0.29116 0.05528 0.18650 0.13354 0.45552 -0.16605 1.09326 -0.12278 -0.39298 1.39224 0.16569 1.37483 1.76107 0.00179 0.97807 0.50916 -1.42340 0.72908 0.48491 1.24951 -0.23098 1.21985 -1.36896 -0.15981 1.02276 0.72133 0.40355 0.60920 0.34478 -2.11889 -0.66803 -0.04738 -0.00626 -0.02918 0.07529 -0.06056 -0.01109 -0.01006 -0.01038 -0.00689 -0.15678 -0.04922 0.00589 -0.01216 -0.01099 0.00734 0.00220 -0.00128 0.00608 -0.00578 -0.01247 -0.00086 0.03845 -0.04878 -0.00043 0.00113 0.00105 -0.00934 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 H 1S 2S 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 1 0.4628 -3.0590 -1.7478 3.5534 -131.6880 -148.8349 -140.2166 0.2365 5.1260 5.1680 8.5585 -8.5884 0.0299 0.2365 5.1260 5.1680 -91.2926 -4.0312 -5.7223 -27.1645 -21.9158 24.4550 -49.7733 0.2874 13.2188 11.7366 -10108.0826 -2639.7644 -1716.6053 191.2846 -233.1741 -67.3000 55.2608 -120.4919 13.1920 -2233.7191 -2021.6629 -768.4415 107.0537 64.2665 -42.9950 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.20419999999984 AuxInfo=1/0/N:15,16,12,13,9,10,23,21,22,19,20,6,7,8,14,18,11,17,5,4,1,3,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)/CRV:7.3,8.3,9.3,10.3,11.3,16.3,18.3,22.1/rA:53OOO1NNCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s6;s7;s1s8;s9;s10;s2s11;s12;s13;s2s3s5;s5;s18;s18;s19;s20;s21s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s1;s5;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3991496 0.0972045 0.0889154 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= 271 272 272 274 274 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 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= 19701 NPrTT= 98476 LenC2= 16027 LenP2D= 47911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 8.98D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 272 272 272 272 273 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1037.13236903572 -1037.16587907802 -0.033510042296 -1037.53810870264 -0.372229624626 -1037.37654902035 0.161559682295 -1037.67218321111 -0.295634190759 -1037.70239808838 -0.030214877271 -1037.70351303974 -0.001114951357 -1037.70364537126 -0.000132331526 -1037.70366287173 -0.000017500473 -1037.70371483729 -0.000051965552 -1037.70371518018 -0.000000342890 -1037.70371550529 -0.000000325112 -1037.70371560189 -0.000000096604 -1037.70371563394 -0.000000032047 -1037.70371563500 -0.000000001059 -1037.70371563507 -0.000000000076 -1037.70371563505 0.000000000026 -1037.70371564 17 1.034015956833e+03 -6.422916031151e+03 2.349053291976e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825486. IVT= 274436 IEndB= 274436 NGot= 939524096 MDV= 49019551 LenX= 49019551 LenY= 48935010 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.82071966e-01 -1.20349888e+00 -6.87634447e-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 8 8 7 7 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 0.012211612 0.025270135 -0.017873984 -0.007322334 -0.014531922 -0.030679759 -0.004810889 0.022283404 0.040038475 -0.003063383 0.001530654 -0.004634566 -0.000964053 -0.006120448 -0.011063507 -0.016131734 -0.002196259 0.007333282 0.002075313 0.001993332 0.017867538 0.001843264 0.003708182 -0.000073230 0.001636062 -0.012366512 -0.004014215 0.009959571 0.002357965 -0.001062459 -0.008965785 -0.007899166 0.004796504 -0.001534880 0.001692460 0.001724348 -0.002326963 -0.001446776 0.002299567 0.025604510 0.006009548 0.019240382 -0.002584952 -0.005740127 -0.000337923 0.005302157 -0.000342890 0.003252879 -0.010211130 -0.017613683 -0.019919312 0.017819457 0.012269642 0.005375690 0.000100058 -0.007905120 -0.012694894 -0.008647037 0.009404058 0.022007939 -0.003420553 -0.004938817 -0.005220497 -0.003315214 -0.000611617 0.001731445 -0.015850530 -0.004257759 0.005973415 0.005128303 -0.000787139 0.005847376 0.003576615 -0.003214417 -0.013336065 0.008909310 -0.006865549 -0.007859641 -0.000535326 0.006926524 -0.001983654 0.010240828 0.005113579 -0.005912700 -0.007731145 -0.004203590 0.003544076 -0.000059566 0.002542550 0.005268499 -0.002035648 0.008072873 -0.003376476 -0.004025249 -0.006935477 -0.000609174 -0.004717112 0.003297969 0.002046903 0.003313847 0.003076522 0.002602457 0.004095478 -0.001593452 -0.007145453 0.005112035 -0.005527750 0.003475990 0.004636983 -0.003042304 -0.006139565 0.002894071 0.007485925 -0.002208839 0.001100852 0.006485564 0.001460779 0.000693971 -0.000622634 0.006124273 -0.003300376 0.001057179 0.006194359 -0.004681683 -0.006258112 -0.001998009 -0.005193946 0.004782558 -0.004363764 -0.003738922 0.003074031 0.005329751 0.006661909 -0.000746828 0.004583525 -0.002350391 -0.006868488 0.001727791 -0.013942473 -0.003253456 -0.008762684 0.004641364 -0.000844629 -0.003087328 0.003591911 -0.002185602 -0.006095029 0.010516081 0.003620709 -0.002607194 -0.002938941 -0.003928936 -0.003892919 -0.001126638 0.002765129 0.005309273 -0.006138712 -0.001971032 0.001796323 0.040038475 0.008615395 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1037.72857925215 -1037.72859119862 -0.000011946473 -1037.72859113044 0.000000068177 -1037.72859125334 -0.000000122900 -1037.72859126991 -0.000000016570 -1037.72859127383 -0.000000003920 -1037.72859127396 -0.000000000129 -1037.72859127395 0.000000000009 -1037.72859127 8 1.032442559483e+03 -6.281609950811e+03 2.279460318045e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825486. IVT= 274436 IEndB= 274436 NGot= 939524096 MDV= 49019551 LenX= 49019551 LenY= 48935010 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= 42195 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.810247 -18.758254 -18.756639 -14.054470 -13.987312 -10.057526 -9.963206 -9.953345 -9.952065 -9.917067 -9.916734 -9.915747 -9.915519 -9.913645 -9.909889 -9.906566 -9.904507 -9.891319 -9.890753 -9.887032 -9.885764 -9.880823 -9.879311 -1.016777 -0.940268 -0.922197 -0.880017 -0.834671 -0.776449 -0.717405 -0.714939 -0.702905 -0.683009 -0.679848 -0.654435 -0.644188 -0.611221 -0.587313 -0.568605 -0.566777 -0.548779 -0.526404 -0.519890 -0.515781 -0.508966 -0.497063 -0.480853 -0.450351 -0.442481 -0.434222 -0.430363 -0.427290 -0.411594 -0.404812 -0.401419 -0.397454 -0.391633 -0.390201 -0.381367 -0.376644 -0.373222 -0.369961 -0.358982 -0.354779 -0.349372 -0.337149 -0.335660 -0.329911 -0.326315 -0.324638 -0.318574 -0.309931 -0.309087 -0.302266 -0.291599 -0.289548 -0.285724 -0.281401 -0.280591 -0.277889 -0.274032 -0.271603 -0.259191 -0.237063 -0.231154 -0.221160 -0.201310 -0.160943 -0.048924 -0.042577 0.000240 0.023066 0.053046 0.066446 0.078317 0.084636 0.085308 0.088999 0.095683 0.096630 0.099194 0.100703 0.107448 0.110087 0.122066 0.127938 0.131750 0.134227 0.137066 0.143575 0.145576 0.150321 0.151622 0.156269 0.158151 0.161893 0.165685 0.168802 0.169981 0.177439 0.177916 0.179517 0.181066 0.182927 0.191646 0.194169 0.199650 0.202854 0.212240 0.214636 0.217836 0.219662 0.220606 0.225175 0.237709 0.239554 0.242536 0.247445 0.249908 0.256756 0.262879 0.266927 0.273068 0.275716 0.280229 0.283192 0.285922 0.290647 0.298553 0.304387 0.304754 0.313838 0.317092 0.326834 0.327305 0.329269 0.336454 0.338003 0.342379 0.348426 0.354692 0.367001 0.370903 0.377063 0.378235 0.386856 0.388033 0.393176 0.395552 0.398831 0.403935 0.409859 0.416452 0.427548 0.430101 0.433281 0.438545 0.442786 0.449455 0.454520 0.468434 0.473520 0.481642 0.485787 0.496526 0.500484 0.504775 0.532977 0.538427 0.543444 0.554535 0.564716 0.579094 0.587663 0.606642 0.607486 0.620106 0.629845 0.645834 0.648304 0.662662 0.664679 0.702265 0.708442 0.739798 0.760623 0.789745 0.808871 0.825840 0.830195 0.845285 0.852504 0.862829 0.866346 0.883215 0.894234 0.907614 0.910986 0.916145 0.921586 0.944669 0.956367 0.958081 0.962024 0.975902 0.983441 0.990413 1.004453 1.010549 1.018297 1.022102 1.025616 1.045664 1.053370 1.068060 1.077894 1.083662 1.097156 1.099465 1.110954 1.116844 1.124614 1.134181 1.141424 1.145622 1.160546 1.186016 1.192306 1.196868 1.206227 1.213308 1.230031 1.253509 1.264723 1.293335 1.310637 1.350486 1.359041 1.375479 1.431103 1.449723 1.486711 1.491872 1.584869 1.681393 1.730361 1.758246 22.281745 22.382301 22.480289 22.494533 22.520814 22.539638 22.552960 22.580606 22.605229 22.611054 22.627616 22.643858 22.653047 22.656135 22.668865 22.677372 22.687085 22.765423 31.489066 31.560377 41.510702 41.516809 41.539275 29.116345 29.117280 29.118477 22.044487 22.049316 15.958894 15.957354 15.958891 15.957892 15.957203 15.958394 15.958340 15.954924 15.956236 15.955913 15.956210 15.954628 15.959051 15.958940 15.957644 15.957428 15.957731 15.957713 2.408027 2.649225 2.639693 2.048232 1.728772 1.552960 1.350177 1.513142 1.542279 1.628393 1.664669 1.408410 1.551425 1.591466 1.610152 1.431990 1.460642 1.623037 1.534694 1.487405 1.249184 1.377853 1.433406 1.473932 1.375027 1.317880 1.230173 1.119836 1.372003 1.080697 1.598565 1.185794 1.450954 1.445925 1.482082 1.086957 1.342689 1.316510 1.195181 1.207077 1.145860 1.374891 1.294357 1.288052 1.283533 1.246458 1.442545 1.809123 1.199585 1.381718 1.124742 1.251780 1.212053 1.232835 1.434019 1.291746 1.458871 1.209799 1.720043 2.226163 2.463331 1.139175 2.265731 1.552888 1.726175 1.810432 1.374667 2.133749 2.041166 1.363443 1.636249 1.015499 1.261412 1.194918 1.348650 1.201391 1.268124 1.281432 1.684921 1.170810 1.406501 1.391641 1.387691 1.371424 1.359783 1.448710 1.369899 1.075476 1.453813 1.262379 1.255282 1.220027 1.449424 1.398653 1.322720 1.236843 0.990495 1.298410 0.980532 1.196920 1.468008 1.616194 1.365605 1.289499 1.504947 1.454727 1.418621 1.515123 1.158144 1.490119 1.502725 1.347688 1.384219 1.441480 1.388803 1.506797 1.361490 2.302192 1.368210 1.306980 1.229087 1.287835 1.467767 1.569435 1.561471 1.453628 1.417390 1.589019 1.414194 1.592277 1.587100 1.651388 1.521740 1.391251 1.593603 1.620484 1.734728 1.909348 1.574172 1.572907 1.671308 1.609636 2.098339 1.804960 1.620233 1.905719 1.958704 1.963120 2.197930 2.098021 2.074373 2.048571 2.353105 2.160033 2.058118 1.997483 1.995279 1.810634 2.017017 2.166888 2.485483 2.525952 1.911991 2.790625 1.881371 2.367471 1.916753 1.948548 1.969103 2.065123 2.112361 2.244141 2.341157 2.509726 2.321526 2.087074 1.961794 2.254035 2.341465 2.962897 2.429084 2.576854 2.551173 2.756436 2.407009 2.747122 2.852455 2.788487 2.784903 2.841680 2.924942 2.799211 2.681705 2.868688 2.781323 2.856668 2.982337 2.996503 2.903897 2.988476 2.954353 2.981979 2.885675 2.970639 2.790494 2.954354 2.894671 2.766139 2.967202 2.650579 2.663762 2.689363 2.661395 2.588793 2.672416 2.693149 2.675168 2.658451 2.691254 2.673237 2.639212 2.708556 2.681193 2.602631 2.612025 2.628456 2.734408 2.695495 2.762732 2.808854 2.791391 2.804407 2.784073 3.023049 2.975538 3.139270 3.295486 3.146459 2.862750 3.408335 3.775948 4.991010 4.828083 5.302383 57.408477 57.394833 57.409968 57.411454 57.416379 57.408241 57.406125 57.399178 57.403098 57.405442 57.391938 57.381491 57.384068 57.387829 57.395786 57.377457 57.376686 57.381211 80.072256 80.071523 105.848973 105.848336 105.841882 1.032442559483D+03 PT7234.400S 2017-05-18T22:25:02.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|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 1.13228 0.85952 0.94251 0.90174 1.13195 1.20825 1.12838 0.31903 0.44763 0.34627 1.13221 0.85948 0.93648 0.87859 1.03620 1.23016 1.21437 0.19753 0.40746 0.41084 1.13245 0.85924 0.97113 0.84037 1.26309 1.09332 1.05649 0.42090 0.34972 0.25883 1.15938 0.83078 0.83060 0.78195 1.00792 0.92084 1.10078 0.14231 0.04691 0.25627 1.15905 0.83118 0.81847 0.73880 1.00525 1.10416 1.04020 0.18347 0.33884 0.24923 1.17429 0.81410 0.73302 0.63005 0.90152 0.82370 0.93049 0.11229 0.07161 0.18983 1.17429 0.81410 0.73391 0.62157 0.81093 0.94189 0.90405 0.06678 0.19247 0.11957 1.17428 0.81407 0.73351 0.63642 0.95358 0.84831 0.85917 0.17999 0.05661 0.16693 1.17426 0.81415 0.72852 0.59270 0.87204 0.88141 0.92438 0.07126 0.08531 0.20177 1.17427 0.81418 0.72827 0.59002 0.88067 0.91976 0.87545 0.09710 0.19478 0.09443 1.17439 0.81397 0.74659 0.53462 0.92433 0.85297 0.79331 0.17903 0.08247 0.04899 1.17424 0.81425 0.72359 0.59429 0.87439 0.88540 0.91844 0.06785 0.12808 0.18484 1.17425 0.81428 0.72500 0.58916 0.87930 0.91750 0.88047 0.11599 0.18082 0.07767 1.17433 0.81413 0.75006 0.59012 0.79087 0.89063 0.94312 0.03967 0.15239 0.14423 1.17422 0.81431 0.72657 0.67426 0.87662 0.92068 0.92486 0.12687 0.22122 0.23085 1.17422 0.81433 0.72669 0.67030 0.92399 0.91771 0.88147 0.22861 0.21858 0.14437 1.17439 0.81429 0.79761 0.10969 0.83060 0.83674 0.84803 0.09951 0.12180 0.10093 1.17435 0.81407 0.76864 0.26152 0.81490 0.86666 0.91674 -0.05500 0.05071 -0.09420 1.17429 0.81409 0.74777 0.52214 0.90908 0.84602 0.90070 0.13332 0.18521 0.20554 1.17429 0.81407 0.75151 0.53273 0.91819 0.85166 0.88636 0.07734 0.21681 0.13044 1.17438 0.81413 0.75701 0.50100 0.89959 0.83273 0.89191 0.05712 0.20703 0.07800 1.17439 0.81408 0.75627 0.52232 0.90052 0.82063 0.90026 0.02939 0.15099 0.16865 1.17436 0.81416 0.75427 0.51016 0.91749 0.83041 0.88356 0.16881 0.15179 0.04962 0.52163 0.26839 0.52168 0.28887 0.52153 0.28483 0.52232 0.27194 0.51932 0.24730 0.51929 0.27101 0.51571 0.27060 0.52312 0.29787 0.52092 0.28260 0.51614 0.27538 0.52291 0.24222 0.51950 0.28405 0.51941 0.28244 0.51934 0.28333 0.51959 0.28388 0.51440 0.23361 0.51446 0.24682 0.51441 0.26221 0.51593 0.26274 0.51736 0.29560 0.51534 0.27011 0.51615 0.26537 0.51563 0.27349 0.49743 0.16609 0.49484 0.18944 0.51954 0.25732 0.51166 0.18140 0.52021 0.24687 0.52027 0.24642 0.52040 0.24712 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 O O N N 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 -0.417557 -0.303307 -0.245531 -0.077735 -0.468659 -0.380892 -0.379574 -0.422883 -0.345812 -0.368937 -0.150680 -0.365376 -0.354447 -0.289544 -0.690467 -0.700273 0.266402 0.481628 -0.438156 -0.353393 -0.212893 -0.237502 -0.254623 0.209977 0.189448 0.193636 0.205735 0.233373 0.209704 0.213693 0.179009 0.196476 0.208483 0.234871 0.196448 0.198146 0.197328 0.196528 0.251986 0.238721 0.223384 0.221325 0.187036 0.214555 0.218488 0.210874 0.336478 0.315721 0.223140 0.306940 0.232917 0.233314 0.232475 0.00000 -10.05753 -9.96321 -9.95334 -9.95207 -9.91707 -9.91673 -9.91575 -9.91552 -9.91365 -9.90989 -9.90657 -9.90451 -9.89132 -9.89075 -9.88703 -9.88576 -9.88082 -9.87931 -1.01678 -0.94027 -0.92220 -0.88002 -0.83467 -0.77645 -0.71740 -0.71494 -0.70291 -0.68301 -0.67985 -0.65443 -0.64419 -0.61122 -0.58731 -0.56860 -0.56678 -0.54878 -0.52640 -0.51989 -0.51578 -0.50897 -0.49706 -0.48085 -0.45035 -0.44248 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|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 1.13236 0.85946 0.94615 0.91593 1.09164 1.15110 1.19172 0.30089 0.43022 0.42276 1.13234 0.85939 0.94089 0.90509 0.98750 1.27316 1.16653 0.20916 0.47307 0.40891 1.13252 0.85918 0.97464 0.85457 1.27716 1.08113 1.02580 0.43253 0.40479 0.21814 1.15935 0.83094 0.82140 0.77206 0.95041 0.90279 1.16600 0.10923 0.05178 0.35269 1.15908 0.83118 0.82006 0.73887 0.98019 1.17052 0.98667 0.15018 0.45466 0.17432 1.17436 0.81416 0.73219 0.63713 0.90170 0.80177 0.91874 0.11249 0.07054 0.19650 1.17436 0.81417 0.73241 0.63753 0.78921 0.93200 0.90027 0.05035 0.19329 0.13645 1.17434 0.81415 0.73240 0.64407 0.92194 0.84719 0.86475 0.19099 0.06517 0.15820 1.17431 0.81419 0.72643 0.61094 0.86971 0.87425 0.91160 0.07990 0.10050 0.19085 1.17431 0.81421 0.72715 0.60318 0.86867 0.91181 0.87360 0.08091 0.18823 0.11039 1.17447 0.81396 0.74630 0.54645 0.91225 0.80521 0.82292 0.14285 0.06725 0.08439 1.17430 0.81429 0.72321 0.61026 0.87282 0.87193 0.90589 0.08604 0.11893 0.16867 1.17430 0.81431 0.72377 0.60737 0.86358 0.91045 0.87686 0.09793 0.17435 0.09768 1.17443 0.81411 0.75082 0.62106 0.72954 0.97650 0.87617 0.03106 0.21510 0.09133 1.17426 0.81436 0.72494 0.68595 0.87099 0.91475 0.91353 0.14586 0.22072 0.22523 1.17426 0.81436 0.72500 0.68512 0.91343 0.91062 0.87533 0.22001 0.22025 0.15523 1.17449 0.81431 0.79914 0.13702 0.81974 0.79355 0.85893 0.08736 0.15023 0.07972 1.17441 0.81413 0.76719 0.29981 0.80320 0.80941 0.95448 -0.07968 0.18045 -0.20344 1.17434 0.81413 0.74727 0.54507 0.91116 0.80447 0.91245 0.12721 0.25494 0.15323 1.17435 0.81411 0.75123 0.55001 0.92465 0.78297 0.91984 0.07209 0.23069 0.13486 1.17442 0.81416 0.75718 0.51336 0.90656 0.76452 0.93106 0.03700 0.23063 0.06652 1.17443 0.81412 0.75654 0.53138 0.90490 0.75731 0.93811 -0.00261 0.22556 0.11001 1.17440 0.81420 0.75375 0.52770 0.92626 0.77787 0.90428 0.15474 0.24172 -0.01860 0.51761 0.27967 0.51292 0.30428 0.51272 0.30228 0.51751 0.27847 0.51206 0.25923 0.51523 0.27239 0.51172 0.28555 0.51487 0.29234 0.51480 0.29763 0.51222 0.28552 0.51759 0.26149 0.51393 0.29660 0.51388 0.29460 0.51376 0.29435 0.51385 0.29324 0.51190 0.23609 0.50716 0.23976 0.51055 0.27367 0.51134 0.27428 0.51054 0.28082 0.51078 0.27658 0.51129 0.27253 0.51089 0.27952 0.48462 0.17201 0.49126 0.18635 0.51559 0.26313 0.50696 0.19338 0.51593 0.25678 0.51557 0.25690 0.51554 0.25457 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 O O N N 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 -0.442244 -0.356027 -0.260465 -0.116651 -0.465733 -0.359585 -0.360037 -0.413204 -0.352668 -0.352462 -0.116057 -0.346339 -0.340593 -0.280129 -0.690591 -0.693620 0.285504 0.480046 -0.444269 -0.354807 -0.195409 -0.209728 -0.256325 0.202723 0.182807 0.184993 0.204023 0.228711 0.212376 0.202723 0.192790 0.187560 0.202264 0.220921 0.189469 0.191511 0.191892 0.192915 0.252005 0.253086 0.215783 0.214380 0.208645 0.212641 0.216183 0.209586 0.343371 0.322390 0.221283 0.299660 0.227286 0.227525 0.229890 0.00000 -9.24434699e-03 -8.80143446e-01 -8.40198685e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0235 -2.2371 -2.1356 3.0929 -127.3221 -151.1413 -138.4427 -2.4307 8.3036 2.1389 11.6466 -12.1726 0.5260 -2.4307 8.3036 2.1389 -84.1776 -10.5645 -6.3005 -2.5424 -18.8233 1.6798 -41.4558 4.3728 18.6777 18.3190 -12310.7740 -2673.9118 -1248.0146 526.5725 -397.4625 254.4447 85.8437 -370.3961 20.9161 -2785.5592 -2302.8592 -664.1271 53.6062 -67.4134 106.6414 0 -1037.7285913 5.372E-9 1.185E-5 8.6589495,-9.0500531,0.3911036,-1.8071665,6.1734965,1.5902525 C01 [X(C18H30N2O3)] -0.0092443 -0.8801434 -0.8401987 @ 0.000009093 -0.000018514 0.000036913 -0.000033315 -0.000029336 -0.000017012 -0.000003550 -0.000010041 -0.000015670 0.000007973 -0.000000039 0.000038693 -0.000012065 -0.000020975 -0.000014284 -0.000006212 -0.000018218 -0.000015716 0.000024420 0.000004664 -0.000004770 -0.000024011 0.000009329 -0.000033489 -0.000011470 0.000005182 0.000006193 0.000006072 -0.000006762 0.000004711 -0.000038487 0.000039267 -0.000009849 0.000017754 -0.000000730 0.000001392 -0.000001934 0.000002849 -0.000002038 0.000051043 -0.000015571 0.000036619 -0.000006595 0.000005876 -0.000010478 -0.000002211 -0.000002790 0.000004861 0.000020203 0.000026288 0.000025213 -0.000006113 0.000000822 0.000004602 0.000006127 0.000003615 0.000002348 0.000004230 -0.000013989 -0.000005292 -0.000003745 -0.000004260 0.000001732 0.000000605 -0.000004016 -0.000004796 -0.000001291 -0.000005273 -0.000004679 0.000005932 0.000003933 0.000002905 0.000003210 0.000007359 -0.000003422 -0.000002267 0.000004067 0.000005829 -0.000001624 0.000007789 0.000000709 0.000004478 0.000006793 0.000007765 0.000009404 0.000003982 0.000001818 0.000003042 -0.000000049 -0.000004103 0.000001858 -0.000005470 -0.000003729 -0.000007400 0.000000640 -0.000004827 -0.000001412 0.000001466 0.000001070 0.000005169 -0.000003294 0.000005386 0.000002251 0.000007777 -0.000009168 -0.000000840 0.000001764 -0.000009334 0.000000473 0.000004200 0.000001476 -0.000002147 0.000002212 0.000003556 -0.000005639 0.000015083 0.000004258 -0.000011651 0.000013844 -0.000009175 0.000003035 -0.000001366 -0.000004482 0.000003461 -0.000004123 -0.000004833 0.000003838 -0.000003405 -0.000007819 -0.000001774 -0.000001342 0.000001839 0.000000261 0.000000824 0.000002215 -0.000000466 -0.000000717 -0.000002473 -0.000003902 0.000000132 0.000005587 -0.000001525 0.000006616 0.000003646 -0.000001151 0.000001282 -0.000002271 -0.000002029 -0.000001170 0.000000302 0.000001406 -0.000001096 -0.000004270 -0.000000904 -0.000009116 -0.000000754 0.000000391 -0.000005995 -0.000002903 292.20419999999984 AuxInfo=1/0/N:15,16,12,13,9,10,23,21,22,19,20,6,7,8,14,18,11,17,5,4,1,3,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)/CRV:7.3,8.3,9.3,10.3,11.3,16.3,18.3,22.1/rA:53OOO1NNCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s6;s7;s1s8;s9;s10;s2s11;s12;s13;s2s3s5;s5;s18;s18;s19;s20;s21s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s1;s5;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000051893 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C18H30N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.20419999999984 0 1 AuxInfo=1/0/N:15,16,12,13,9,10,23,21,22,19,20,6,7,8,14,18,11,17,5,4,1,3,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)/CRV:7.3,8.3,9.3,10.3,11.3,16.3,18.3,22.1/rA:53OOO1NNCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s6;s7;s1s8;s9;s10;s2s11;s12;s13;s2s3s5;s5;s18;s18;s19;s20;s21s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s1;s5;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30177.inp" -scrdir="/scratch/" chk=000051893-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 000051893 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 16 16 14 14 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 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 (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| 0.000310 0.000068 0.065113 0.023775 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.943230e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1931.9784436930 290 672 290 88 88 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 C18H30N2O3 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 0 292.20419999999984 AuxInfo=1/0/N:15,16,12,13,9,10,23,21,22,19,20,6,7,8,14,18,11,17,5,4,1,3,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)/CRV:7.3,8.3,9.3,10.3,11.3,16.3,18.3,22.1/rA:53OOO1NNCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s6;s7;s1s8;s9;s10;s2s11;s12;s13;s2s3s5;s5;s18;s18;s19;s20;s21s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s1;s5;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3991495 0.0972045 0.0889154 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= 19701 NPrTT= 98476 LenC2= 16027 LenP2D= 47911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 8.98D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 272 272 272 273 274 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1037.19054639506 -1037.15625677502 0.034289620041 -1037.52570860667 -0.369451831654 -1037.46291892020 0.062789686474 -1037.67821276845 -0.215293848250 -1037.72692907151 -0.048716303059 -1037.72806295605 -0.001133884546 -1037.72830976581 -0.000246809755 -1037.72833252140 -0.000022755596 -1037.72854033406 -0.000207812656 -1037.72853966686 0.000000667203 -1037.72854094051 -0.000001273650 -1037.72854099663 -0.000000056118 -1037.72854103821 -0.000000041582 -1037.72854103994 -0.000000001733 -1037.72854104004 -0.000000000102 -1037.72854104002 0.000000000024 -1037.72854104 17 1.032442723776e+03 -6.281610107186e+03 2.279460398677e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825974. IVT= 274924 IEndB= 274924 NGot= 939524096 MDV= 49019063 LenX= 49019063 LenY= 48934522 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= 42195 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= 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= 939523272 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902566544. 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 3.72D+02 1.26D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 1.17D+02 2.67D+00. 159 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 4.94D-01 1.05D-01. 159 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 2.10D-04 1.83D-03. 79 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 2.53D-08 1.54D-05. 4 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 1.94D-12 1.68D-07. 2 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 6.43D-16 1.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 721 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 297.410 32.362 175.447 -3.380 0.752 199.119 428.565 58.709 270.558 -6.479 -1.160 392.513 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5778.300S 2017-05-18T22:49:35.000+02:00 -18.81026 -18.75825 -18.75663 -14.05447 -13.98732 -10.05752 -9.96320 -9.95334 -9.95208 -9.91706 -9.91674 -9.91574 -9.91552 -9.91364 -9.90989 -9.90656 -9.90450 -9.89132 -9.89075 -9.88703 -9.88576 -9.88082 -9.87931 -1.01678 -0.94027 -0.92219 -0.88002 -0.83467 -0.77645 -0.71740 -0.71494 -0.70291 -0.68301 -0.67984 -0.65443 -0.64419 -0.61122 -0.58731 -0.56861 -0.56678 -0.54878 -0.52640 -0.51989 -0.51578 -0.50897 -0.49706 -0.48086 -0.45035 -0.44248 -0.43422 -0.43036 -0.42729 -0.41159 -0.40481 -0.40142 -0.39745 -0.39163 -0.39020 -0.38137 -0.37664 -0.37322 -0.36996 -0.35898 -0.35478 -0.34937 -0.33715 -0.33566 -0.32991 -0.32631 -0.32464 -0.31857 -0.30993 -0.30908 -0.30227 -0.29160 -0.28955 -0.28572 -0.28140 -0.28059 -0.27789 -0.27403 -0.27160 -0.25919 -0.23706 -0.23115 -0.22115 -0.20131 -0.16095 -0.04892 -0.04257 0.00024 0.02306 0.05305 0.06645 0.07832 0.08464 0.08530 0.08900 0.09568 0.09663 0.09920 0.10070 0.10745 0.11009 0.12207 0.12794 0.13175 0.13423 0.13707 0.14357 0.14558 0.15032 0.15162 0.15627 0.15815 0.16190 0.16569 0.16881 0.16999 0.17744 0.17792 0.17952 0.18107 0.18293 0.19165 0.19417 0.19965 0.20285 0.21225 0.21464 0.21785 0.21966 0.22064 0.22518 0.23771 0.23956 0.24254 0.24745 0.24991 0.25677 0.26287 0.26694 0.27307 0.27572 0.28024 0.28321 0.28595 0.29065 0.29856 0.30438 0.30477 0.31384 0.31710 0.32681 0.32731 0.32926 0.33648 0.33802 0.34238 0.34843 0.35469 0.36700 0.37091 0.37705 0.37826 0.38686 0.38804 0.39317 0.39558 0.39883 0.40394 0.40987 0.41646 0.42755 0.43010 0.43329 0.43856 0.44278 0.44947 0.45454 0.46844 0.47353 0.48165 0.48579 0.49656 0.50049 0.50479 0.53298 0.53844 0.54344 0.55452 0.56471 0.57910 0.58769 0.60665 0.60748 0.62012 0.62984 0.64582 0.64827 0.66267 0.66469 0.70226 0.70842 0.73979 0.76063 0.78974 0.80887 0.82583 0.83018 0.84529 0.85249 0.86282 0.86635 0.88322 0.89423 0.90761 0.91098 0.91615 0.92158 0.94467 0.95637 0.95809 0.96202 0.97590 0.98344 0.99041 1.00445 1.01052 1.01830 1.02211 1.02564 1.04565 1.05336 1.06807 1.07790 1.08366 1.09716 1.09947 1.11096 1.11685 1.12462 1.13419 1.14142 1.14562 1.16054 1.18600 1.19231 1.19686 1.20622 1.21330 1.23003 1.25350 1.26473 1.29333 1.31064 1.35050 1.35904 1.37549 1.43109 1.44972 1.48672 1.49184 1.58485 1.68141 1.73036 1.75820 22.28175 22.38231 22.48029 22.49453 22.52082 22.53964 22.55296 22.58061 22.60523 22.61106 22.62762 22.64386 22.65305 22.65614 22.66887 22.67737 22.68709 22.76543 31.48907 31.56037 41.51070 41.51682 41.53927 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 O O N N 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 -0.442247 -0.355996 -0.260511 -0.116796 -0.465792 -0.359359 -0.360074 -0.413191 -0.352775 -0.352366 -0.115784 -0.346413 -0.340412 -0.280451 -0.690488 -0.693706 0.285634 0.480220 -0.444257 -0.354933 -0.195384 -0.209751 -0.256350 0.202677 0.182780 0.185014 0.204028 0.228691 0.212366 0.202752 0.192813 0.187505 0.202237 0.220860 0.189490 0.191535 0.191843 0.192860 0.252079 0.253119 0.215756 0.214358 0.208611 0.212654 0.216187 0.209599 0.343373 0.322379 0.221304 0.299595 0.227290 0.227520 0.229909 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 O O O N N C C C C C C C C C C C C C C C C C C -0.098874 -0.355996 -0.260511 -0.116796 -0.143413 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