Gaussian 09 GINC-KIMIK2063 CBGUSER 000266649 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 392.27849999999967 0 1 AuxInfo=1/0/N:31,29,30,26,24,22,23,21,16,17,28,18,27,20,10,8,7,13,14,12,25,11,9,19,15,5,6,2,1,3,4/E:(2,3)(6,7)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,30.1,31.1/rA:53OOO1O1NNCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s5;s7;s5;s9;s8;s10;s11;s1s9;s11;s14;s15s17;s2s12;s12;s14;s13;s13;s16;s6s20;s21s24;s19;s25s27;s22;s23;s29s30;s7;s7;s8;s8;s10;s10;s16;s17;s18;s20;s21;s22;s23;s24;s26;s27;s28;s29;s30;s1;s31;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21834.inp" -scrdir="/scratch/" chk=000266649.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000266649 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15.9949146 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 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 5 5 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 26 27 27 28 29 29 30 30 31 15 51 19 53 6 6 7 8 10 25 9 32 33 12 34 35 11 15 13 36 37 14 16 19 20 22 23 17 21 18 24 38 18 39 40 27 25 41 26 42 29 43 30 44 26 45 28 46 28 47 48 31 49 31 50 52 1.3823 0.9868 1.3679 0.9926 1.2228 1.2213 1.502 1.4986 1.5018 1.4685 1.5066 1.1179 1.1161 1.5081 1.1174 1.1141 1.4349 1.3866 1.5109 1.116 1.1123 1.4234 1.4334 1.4156 1.393 1.4033 1.4021 1.4295 1.4322 1.4248 1.3711 1.094 1.3713 1.0907 1.0856 1.4062 1.4093 1.103 1.3709 1.0889 1.3967 1.0903 1.3982 1.0876 1.4262 1.0907 1.4057 1.0885 1.3909 1.0865 1.0962 1.3992 1.0891 1.398 1.0886 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 19 7 7 8 3 3 4 5 5 5 9 9 32 5 5 5 12 12 34 7 7 11 5 5 5 13 13 36 9 9 14 8 8 19 10 10 22 11 11 17 1 1 9 11 11 24 14 14 18 15 15 17 2 2 12 12 12 25 14 14 26 13 13 29 13 13 30 16 16 26 6 6 20 21 21 24 19 19 28 25 25 27 22 22 31 23 23 31 29 29 30 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 51 53 8 10 10 4 25 25 9 32 33 32 33 33 12 34 35 34 35 35 11 15 15 13 36 37 36 37 37 14 16 16 19 20 20 22 23 23 17 21 21 9 18 18 24 38 38 18 39 39 17 40 40 12 27 27 25 41 41 26 42 42 29 43 43 30 44 44 26 45 45 20 28 28 24 46 46 28 47 47 27 48 48 31 49 49 31 50 50 30 52 52 111.6937 112.3805 112.3426 110.6614 110.7024 124.3154 117.6375 118.0461 111.5009 107.2455 112.5328 108.9971 109.9937 106.346 108.7271 109.4803 113.5341 108.4498 110.6921 105.8196 122.2891 119.7192 117.9852 109.6153 108.2538 112.898 108.7915 111.1159 105.9946 119.4107 122.2271 118.3614 120.9512 121.2098 117.8348 119.9904 120.2667 119.7371 119.9781 119.5246 120.4969 116.6108 120.1314 123.257 120.8631 118.6142 120.5196 120.744 118.7246 120.5314 118.6183 119.7989 121.5826 115.7398 121.7591 122.501 120.0622 119.9432 119.9937 120.6168 118.5546 120.8282 120.0509 119.6723 120.2749 119.9679 120.3248 119.7074 120.5985 120.7393 118.6605 119.3255 119.3607 121.3136 120.0272 121.1831 118.7896 118.8361 120.8205 120.3434 119.4474 119.6809 120.8717 120.1709 119.8394 119.9898 120.236 119.803 119.9609 119.8367 120.0491 120.1141 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 51 51 53 53 8 8 8 10 10 10 7 7 7 10 10 10 7 7 7 8 8 8 3 3 4 4 5 5 32 32 33 33 5 5 34 34 35 35 7 7 15 15 7 7 11 11 5 5 36 36 37 37 9 9 16 16 9 9 14 14 8 8 20 20 8 8 19 19 10 10 23 23 10 10 22 22 11 11 21 21 11 11 17 17 1 1 9 9 11 11 38 38 14 14 39 39 2 2 12 12 12 12 41 41 14 14 42 42 13 13 43 43 13 13 44 44 16 16 45 45 6 6 20 20 19 19 47 47 22 22 49 49 23 23 50 50 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 29 29 29 29 30 30 30 30 15 15 19 19 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 25 25 25 25 9 9 9 9 9 9 12 12 12 12 12 12 11 11 11 11 15 15 15 15 13 13 13 13 13 13 14 14 14 14 16 16 16 16 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 17 17 17 17 21 21 21 21 18 18 18 18 24 24 24 24 18 18 18 18 27 27 27 27 25 25 25 25 26 26 26 26 29 29 29 29 30 30 30 30 26 26 26 26 28 28 28 28 28 28 28 28 31 31 31 31 31 31 31 31 9 18 12 27 9 32 33 9 32 33 12 34 35 12 34 35 13 36 37 13 36 37 20 28 20 28 11 15 11 15 11 15 19 20 19 20 19 20 14 16 14 16 1 18 1 18 22 23 22 23 22 23 17 21 17 21 24 38 24 38 2 27 2 27 25 41 25 41 29 43 29 43 30 44 30 44 18 39 18 39 26 42 26 42 17 40 17 40 26 45 26 45 15 40 15 40 28 47 28 47 6 28 6 28 24 46 24 46 31 49 31 49 31 50 31 50 21 46 21 46 27 48 27 48 25 48 25 48 30 52 30 52 29 52 29 52 177.1272 -3.1908 -179.8763 0.086 -60.4953 -179.7452 63.6503 175.2088 55.9589 -60.6456 154.1842 35.8657 -82.1332 -81.5426 160.1389 42.14 -71.8585 169.6104 52.5919 162.9135 44.3824 -72.6361 -175.5902 4.5522 4.7481 -175.1095 -62.7689 118.1828 55.4351 -123.6131 171.6666 -7.3816 139.7302 -41.0336 -101.303 77.9332 14.3685 -166.3953 -179.1569 1.1738 -0.0929 -179.7622 -1.8736 178.4554 179.0376 -0.6335 -62.0921 118.7899 56.1054 -123.0127 172.4275 -6.6906 0.6908 -179.0906 -179.6272 0.5914 178.5872 -0.7752 -1.0854 179.5522 -0.9574 179.0805 179.7813 -0.1807 -179.684 0.6558 -0.4247 179.9151 -179.0571 1.4517 0.0656 -179.4255 178.8844 -1.1083 -0.2358 179.7715 -0.5914 179.4797 179.1879 -0.741 0.1633 179.9454 -179.617 0.1651 -178.9163 0.9747 0.7437 -179.3653 0.8184 -178.7001 -179.8314 0.6501 -0.1076 -179.9966 179.82 -0.069 -179.5628 0.3735 0.397 -179.6667 -179.0275 0.8273 0.6325 -179.5127 -0.4542 179.4015 179.7687 -0.3756 0.1325 -179.8693 179.6206 -0.3812 0.209 -179.8869 -179.7982 0.1059 -0.0363 -179.8955 179.492 -0.3671 179.25 -0.6719 -0.6047 179.4734 -0.0015 179.9194 -179.9382 -0.0173 -0.1601 179.9039 179.8417 -0.0943 -0.0109 179.925 -179.9148 0.021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 294 318 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= 26565 NPrTT= 137220 LenC2= 22651 LenP2D= 69024. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 3.00D-04 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00456 0.00673 0.00805 0.00879 0.00916 0.01076 0.01441 0.01529 0.01588 0.01649 0.01696 0.01711 0.01801 0.01834 0.01931 0.01947 0.01954 0.01968 0.01983 0.02022 0.02036 0.02043 0.02067 0.02072 0.02079 0.02082 0.02090 0.02100 0.02103 0.02106 0.02110 0.02113 0.02114 0.02118 0.02126 0.02138 0.02157 0.02181 0.02203 0.02226 0.02327 0.02607 0.04903 0.05249 0.05753 0.06468 0.06492 0.06615 0.09701 0.09937 0.10089 0.10142 0.13369 0.13485 0.13646 0.15226 0.15797 0.15915 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16006 0.16025 0.16035 0.16050 0.16362 0.18012 0.18830 0.21351 0.21983 0.22009 0.22058 0.22114 0.22392 0.22565 0.22770 0.23287 0.23508 0.23676 0.24312 0.24482 0.24683 0.24756 0.24950 0.25002 0.25048 0.25309 0.25446 0.25553 0.27433 0.29461 0.30372 0.31474 0.31814 0.31853 0.31951 0.31967 0.32080 0.32232 0.32441 0.32877 0.32987 0.33548 0.33760 0.34110 0.34735 0.34740 0.34833 0.34919 0.34953 0.34970 0.34985 0.35028 0.35075 0.35162 0.35250 0.35497 0.36868 0.37357 0.38684 0.39681 0.39960 0.40481 0.40657 0.41253 0.41650 0.41796 0.41860 0.42186 0.43904 0.44342 0.45104 0.45377 0.45776 0.45936 0.46423 0.46992 0.47716 0.48675 0.48828 0.49185 0.49802 0.50217 0.50601 0.51020 0.71396 0.94237 RFO step: Lambda=-1.22493191D-07. 1 2 3 0.00166915 0.00000148 0.00000000 0.00000039 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 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 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 2.67173 1.86845 2.64741 1.87048 2.44592 2.44746 2.82705 2.79907 2.81736 2.78589 2.87257 2.09096 2.10180 2.88201 2.09065 2.10515 2.73032 2.65407 2.88098 2.09130 2.11464 2.74230 2.71488 2.69026 2.65709 2.68368 2.67727 2.70703 2.70949 2.70537 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0.00001 -0.00006 0.00011 0.00004 -0.00023 -0.00015 -0.00013 -0.00004 0.00011 0.00010 0.00001 0.00000 -0.00001 0.00011 -0.00003 0.00009 0.00001 0.00002 0.00003 0.00004 -0.00003 0.00006 -0.00003 0.00006 -0.00002 -0.00009 -0.00001 -0.00008 -0.00001 -0.00011 -0.00006 -0.00016 -0.00005 -0.00007 0.00002 0.00000 0.00005 0.00015 -0.00004 0.00006 0.00014 0.00011 0.00004 0.00002 0.00002 0.00002 0.00003 0.00004 0.00008 0.00004 0.00015 0.00011 0.00002 -0.00001 -0.00011 -0.00013 -0.00003 -0.00001 -0.00003 -0.00002 -0.00005 -0.00001 -0.00003 0.00002 -0.00001 -0.00003 -0.00002 -0.00004 -0.00001 0.00000 0.00001 0.00003 -0.00001 0.00001 0.00002 0.00004 0.00001 -0.00001 0.00000 -0.00002 2.67181 1.86848 2.64753 1.87052 2.44609 2.44755 2.82709 2.79924 2.81744 2.78570 2.87260 2.09102 2.10179 2.88208 2.09074 2.10507 2.73029 2.65402 2.88096 2.09135 2.11460 2.74235 2.71484 2.69011 2.65724 2.68370 2.67722 2.70700 2.70942 2.70530 2.63979 2.06543 2.63087 2.07135 2.07531 2.68287 2.66539 2.06362 2.63769 2.07277 2.66796 2.07202 2.67339 2.07393 2.70340 2.07002 2.66958 2.06994 2.65424 2.07379 2.06467 2.67520 2.07084 2.67045 2.07107 2.07089 1.92799 1.94310 1.98959 1.95173 1.95417 2.15634 2.06242 2.06438 1.98061 1.85631 1.94020 1.91043 1.90156 1.87113 1.94973 1.88250 1.97205 1.89638 1.90946 1.84945 2.12308 2.09620 2.06343 1.97885 1.86378 1.93696 1.90635 1.90822 1.86565 2.09475 2.12802 2.06041 2.12205 2.10499 2.05586 2.10457 2.10687 2.07152 2.07906 2.08903 2.11508 2.05695 2.09472 2.13149 2.11145 2.07778 2.09381 2.10605 2.07992 2.09722 2.09156 2.08960 2.10202 2.03540 2.12748 2.12030 2.10344 2.06890 2.11085 2.10824 2.07212 2.10282 2.10515 2.09070 2.08732 2.10958 2.08244 2.09116 2.10752 2.08889 2.08674 2.07699 2.08058 2.12556 2.08971 2.10226 2.09121 2.09709 2.09490 2.09119 2.06398 2.09141 2.12778 2.09857 2.08880 2.09580 2.09426 2.09325 2.09567 2.08728 2.09760 2.09830 3.12782 -0.01981 -3.11921 0.02452 -1.03021 -3.13161 1.12042 3.01430 0.91290 -1.11825 2.66184 0.57894 -1.45931 -1.38391 2.81637 0.77812 -1.18697 2.99589 0.96865 2.83886 0.73853 -1.28871 -3.05708 0.09552 0.09402 -3.03657 -1.16961 2.00584 0.90089 -2.20684 2.94188 -0.16585 2.70967 -0.45821 -1.49884 1.61647 0.51281 -2.65507 -3.10973 0.03261 -0.00138 3.14096 -0.04355 3.10420 3.13076 -0.00467 -1.12183 2.04280 0.95418 -2.16438 2.99006 -0.12849 0.00622 -3.13965 -3.13609 0.00122 3.13729 0.01392 -0.00357 -3.12694 -0.01373 3.12574 -3.12975 0.00973 -3.13408 0.00736 -0.01780 3.12364 -3.12187 0.01377 -0.00286 3.13279 3.12198 -0.01985 0.00299 -3.13883 -0.00515 3.13724 3.14078 -0.00001 0.00217 -3.14099 3.13940 -0.00377 -3.12945 0.01052 0.00585 -3.13737 0.00257 -3.13044 3.12577 -0.00724 -0.00073 -3.14069 3.14005 0.00009 3.13833 -0.00588 -0.00103 3.13794 -3.11251 0.01778 0.02924 -3.12366 -0.00326 3.13502 3.13993 -0.00498 0.00063 3.13659 -3.13503 0.00093 -0.00088 3.13935 3.14094 -0.00201 0.00091 -3.13739 3.13393 -0.00437 3.12169 -0.01407 -0.00858 3.13885 0.00028 3.13590 -3.13870 -0.00308 0.00153 3.14123 -3.13441 0.00529 -0.00140 -3.14110 3.14155 0.00185 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000015 0.006787 0.001669 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.800510e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 2 3 4 5 5 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 26 27 27 28 29 29 30 30 31 15 51 19 53 6 6 7 8 10 25 9 32 33 12 34 35 11 15 13 36 37 14 16 19 20 22 23 17 21 18 24 38 18 39 40 27 25 41 26 42 29 43 30 44 26 45 28 46 28 47 48 31 49 31 50 52 1.4138 0.9887 1.4009 0.9898 1.2943 1.2951 1.496 1.4812 1.4909 1.4742 1.5201 1.1065 1.1122 1.5251 1.1063 1.114 1.4448 1.4045 1.5245 1.1067 1.119 1.4512 1.4367 1.4236 1.4061 1.4201 1.4167 1.4325 1.4338 1.4316 1.3969 1.093 1.3922 1.0961 1.0982 1.4197 1.4105 1.092 1.3958 1.0969 1.4119 1.0965 1.4147 1.0975 1.4306 1.0954 1.4127 1.0954 1.4046 1.0974 1.0926 1.4157 1.0959 1.4132 1.096 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 19 7 7 8 3 3 4 5 5 5 9 9 32 5 5 5 12 12 34 7 7 11 5 5 5 13 13 36 9 9 14 8 8 19 10 10 22 11 11 17 1 1 9 11 11 24 14 14 18 15 15 17 2 2 12 12 12 25 14 14 26 13 13 29 13 13 30 16 16 26 6 6 20 21 21 24 19 19 28 25 25 27 22 22 31 23 23 31 29 29 30 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 51 53 8 10 10 4 25 25 9 32 33 32 33 33 12 34 35 34 35 35 11 15 15 13 36 37 36 37 37 14 16 16 19 20 20 22 23 23 17 21 21 9 18 18 24 38 38 18 39 39 17 40 40 12 27 27 25 41 41 26 42 42 29 43 43 30 44 44 26 45 45 20 28 28 24 46 46 28 47 47 27 48 48 31 49 49 31 50 50 30 52 52 110.47 111.3374 114.0034 111.8296 111.9682 123.5553 118.1666 118.2756 113.4817 106.3512 111.1603 109.4674 108.9527 107.2095 111.7014 107.8584 112.9966 108.6576 109.4055 105.9659 121.6432 120.1029 118.2264 113.3842 106.783 110.9771 109.2251 109.3288 106.9004 120.0209 121.9259 118.0532 121.5763 120.609 117.7984 120.5851 120.7125 118.6896 119.1234 119.6953 121.1808 117.8575 120.0193 122.1223 120.9755 119.0466 119.9697 120.6651 119.1676 120.1672 119.8403 119.7175 120.4421 116.6243 121.9023 121.4733 120.5224 118.538 120.9396 120.7914 118.7202 120.4884 120.6159 119.7901 119.5931 120.8705 119.3147 119.8149 120.7536 119.6899 119.5547 119.0049 119.2134 121.7786 119.7306 120.4573 119.8118 120.1571 120.0278 119.8149 118.2624 119.8281 121.9086 120.2397 119.6783 120.0811 119.9918 119.9345 120.0737 119.5922 120.183 120.2248 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 51 51 53 53 8 8 8 10 10 10 7 7 7 10 10 10 7 7 7 8 8 8 3 3 4 4 5 5 32 32 33 33 5 5 34 34 35 35 7 7 15 15 7 7 11 11 5 5 36 36 37 37 9 9 16 16 9 9 14 14 8 8 20 20 8 8 19 19 10 10 23 23 10 10 22 22 11 11 21 21 11 11 17 17 1 1 9 9 11 11 38 38 14 14 39 39 2 2 12 12 12 12 41 41 14 14 42 42 13 13 43 43 13 13 44 44 16 16 45 45 6 6 20 20 19 19 47 47 22 22 49 49 23 23 50 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 29 29 29 29 30 30 30 15 15 19 19 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 25 25 25 25 9 9 9 9 9 9 12 12 12 12 12 12 11 11 11 11 15 15 15 15 13 13 13 13 13 13 14 14 14 14 16 16 16 16 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 17 17 17 17 21 21 21 21 18 18 18 18 24 24 24 24 18 18 18 18 27 27 27 27 25 25 25 25 26 26 26 26 29 29 29 29 30 30 30 30 26 26 26 26 28 28 28 28 28 28 28 28 31 31 31 31 31 31 31 9 18 12 27 9 32 33 9 32 33 12 34 35 12 34 35 13 36 37 13 36 37 20 28 20 28 11 15 11 15 11 15 19 20 19 20 19 20 14 16 14 16 1 18 1 18 22 23 22 23 22 23 17 21 17 21 24 38 24 38 2 27 2 27 25 41 25 41 29 43 29 43 30 44 30 44 18 39 18 39 26 42 26 42 17 40 17 40 26 45 26 45 15 40 15 40 28 47 28 47 6 28 6 28 24 46 24 46 31 49 31 49 31 50 31 50 21 46 21 46 27 48 27 48 25 48 25 48 30 52 30 52 29 52 29 179.2441 -1.0986 -178.6964 1.4306 -59.0487 -179.4555 64.1726 172.6708 52.2641 -64.1079 152.4117 33.0731 -83.714 -79.3786 161.2828 44.4957 -68.0273 171.6333 55.4765 162.6191 42.2798 -73.877 -175.1916 5.4396 5.3573 -174.0115 -67.0445 114.9 51.5833 -126.4723 168.5312 -9.5243 155.3387 -26.1612 -85.7964 92.7036 29.4652 -152.0347 -178.1686 1.8684 -0.0778 179.9592 -2.4995 177.8508 179.3793 -0.2704 -64.2702 117.0486 54.6742 -124.0069 171.3275 -7.3537 0.3555 -179.8896 -179.6801 0.0747 179.7526 0.801 -0.2111 -179.1626 -0.7733 179.1003 -179.3139 0.5596 -179.576 0.416 -1.0206 178.9715 -178.8695 0.7827 -0.162 179.4902 178.8752 -1.1384 0.1694 -179.8442 -0.2936 179.7471 179.9553 -0.0039 0.1255 -179.9607 179.8751 -0.2111 -179.3038 0.6093 0.3385 -179.7484 0.15 -179.3568 179.092 -0.4149 -0.0447 -179.9572 179.9141 0.0016 179.8055 -0.3434 -0.0614 179.7897 -178.3345 1.0174 1.6737 -178.9744 -0.1917 179.6209 179.896 -0.2914 0.0348 179.7139 -179.618 0.061 -0.0492 179.8726 179.9644 -0.1138 0.0549 -179.7589 179.5624 -0.2514 178.8601 -0.8044 -0.4904 179.845 0.0165 179.6737 -179.8349 -0.1777 0.088 179.9787 -179.5898 0.3009 -0.0809 -179.9715 179.9975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 392.27849999999967 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 0.4444 2.8220 -6.1956 6.8225 -160.1215 -161.7425 -180.3233 0.2210 -14.1437 -10.1155 7.2743 5.6533 -12.9275 0.2210 -14.1437 -10.1155 150.3160 19.4838 -96.3776 -48.1250 104.1939 -101.9368 -61.4061 22.5001 -24.0684 -11.8942 -5973.6610 -5256.0147 -4070.2421 240.8727 -555.5932 159.9000 -360.4881 -517.8753 -342.6509 -1742.7286 -1692.2761 -1387.7749 -256.7368 -13.0851 -47.0482 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 392.27849999999967 AuxInfo=1/0/N:31,29,30,26,24,22,23,21,16,17,28,18,27,20,10,8,7,13,14,12,25,11,9,19,15,5,6,2,1,3,4/E:(2,3)(6,7)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,30.1,31.1/rA:53OOO1O1NNCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s5;s7;s5;s9;s8;s10;s11;s1s9;s11;s14;s15s17;s2s12;s12;s14;s13;s13;s16;s6s20;s21s24;s19;s25s27;s22;s23;s29s30;s7;s7;s8;s8;s10;s10;s16;s17;s18;s20;s21;s22;s23;s24;s26;s27;s28;s29;s30;s1;s31;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1408714 0.1218021 0.1039981 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= 340 340 340 341 342 MxSgAt= 53 MxSgA2= 53. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F 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= 26565 NPrTT= 137220 LenC2= 22481 LenP2D= 68158. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 3.13D-04 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 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= 338 339 341 342 342 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1373.82317451450 -1373.60970591067 0.213468603833 -1372.01701403381 1.592691876853 -1374.20678685256 -2.189772818749 -1374.16528100930 0.041505843259 -1374.18377768090 -0.018496671593 -1374.37341652268 -0.189638841783 -1374.37876406101 -0.005347538332 -1374.37995621367 -0.001192152658 -1374.38041454993 -0.000458336261 -1374.38043295565 -0.000018405715 -1374.38044382708 -0.000010871430 -1374.38045012713 -0.000006300057 -1374.38044114507 0.000008982059 -1374.38046493705 -0.000023791978 -1374.38045972995 0.000005207099 -1374.38046517065 -0.000005440691 -1374.38046556899 -0.000000398350 -1374.38046557747 -0.000000008475 -1374.38046557797 -0.000000000500 -1374.38046557794 0.000000000032 -1374.38046557795 -0.000000000015 -1374.38046558 22 1.369105407851e+03 -9.221244900917e+03 3.469936529328e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 398852 IEndB= 398852 NGot= 402653184 MDV= 402396643 LenX= 402396643 LenY= 402270886 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.74847450e-01 1.11027705e+00 -2.43752976e+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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 0.001532294 0.001349892 -0.024364432 0.007285711 0.007829250 -0.027400112 0.076304419 0.015984657 0.057597636 -0.086582295 -0.036589669 0.026551790 0.001633102 0.004338058 -0.016587400 0.009203329 0.016867602 -0.067478557 -0.001767126 -0.010471247 0.001864055 -0.007111222 0.001149941 0.000696255 0.000884178 -0.004699439 0.005017696 0.005950580 0.005239961 0.009326658 0.005435142 -0.009544898 -0.005080502 0.004639906 0.002803858 -0.004881524 0.004699692 0.005795823 -0.010971878 -0.006925594 0.012196177 0.008717243 -0.004281716 0.005081022 0.002919083 0.003955799 -0.007003037 -0.019199803 -0.003027702 0.002202508 0.015383811 0.003317909 -0.004584464 -0.008478510 -0.002892841 -0.001591620 0.008365128 -0.008153247 -0.004869014 0.013994728 -0.006223612 0.011362410 -0.010319942 0.003179069 0.004465505 0.004487530 -0.000222155 -0.000345287 -0.003036938 -0.001341456 -0.001026124 0.018123743 -0.001492557 0.002598958 -0.013627907 0.005606334 -0.011152260 0.012661552 -0.001914997 -0.000853488 0.000315299 0.009045600 0.000089028 0.014211726 0.002062632 -0.000384751 0.010520872 -0.005745893 -0.008395796 -0.005387212 -0.003644437 -0.008686779 0.003778156 0.004579818 0.004360169 -0.000754390 0.002271407 0.000767075 0.003323640 0.001092166 -0.007647355 -0.000011774 -0.000911940 -0.001830264 0.002174584 -0.005338800 0.002825187 0.000529659 -0.003124725 0.001222967 -0.002188237 -0.000145810 0.001202593 0.000556060 -0.001722204 0.002855687 0.001688908 -0.003027709 0.006146264 -0.004478403 0.005999102 0.001750630 -0.003175936 -0.002591546 0.004161391 0.002104742 0.002058669 0.002768693 0.001502710 -0.000210163 0.001911273 -0.005963702 0.001435083 -0.002750282 0.000855979 -0.000866846 0.001260461 0.004627320 0.006086695 0.001953217 -0.002715076 -0.002129139 -0.000620963 -0.000341359 0.000836269 -0.000765123 0.004535312 -0.002697308 -0.003749892 -0.002479018 -0.000071233 0.000875635 -0.000527368 -0.001900494 -0.004612440 0.002365920 -0.003030140 -0.001241700 0.000652186 0.086582295 0.013787965 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1374.40321765416 -1374.40322894427 -0.000011290106 -1374.40322769713 0.000001247139 -1374.40317019074 0.000057506393 -1374.40317687554 -0.000006684799 -1374.40313386564 0.000043009893 -1374.40318335827 -0.000049492631 -1374.40318659901 -0.000003240733 -1374.40318660866 -0.000000009652 -1374.40318660935 -0.000000000692 -1374.40318660927 0.000000000085 -1374.40318660935 -0.000000000088 -1374.40318661 12 1.367701286332e+03 -9.127780012939e+03 3.423987682506e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 398852 IEndB= 398852 NGot= 402653184 MDV= 402396643 LenX= 402396643 LenY= 402270886 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.821713 -18.798462 -18.788405 -18.788102 -14.199535 -13.995245 -9.996774 -9.970659 -9.964706 -9.937095 -9.936392 -9.934434 -9.927495 -9.924559 -9.924060 -9.918375 -9.915963 -9.915180 -9.913368 -9.912727 -9.912365 -9.911257 -9.903966 -9.903034 -9.902684 -9.901980 -9.901930 -9.899686 -9.898954 -9.898586 -9.893204 -1.096114 -1.000348 -0.975058 -0.940236 -0.845864 -0.811560 -0.792485 -0.772194 -0.743529 -0.738305 -0.718633 -0.711524 -0.688364 -0.670217 -0.668120 -0.659437 -0.640923 -0.634781 -0.622024 -0.588533 -0.570892 -0.563090 -0.554065 -0.542319 -0.531883 -0.524088 -0.513722 -0.505743 -0.498494 -0.481220 -0.464104 -0.460802 -0.456548 -0.451609 -0.449577 -0.429571 -0.426284 -0.420113 -0.418788 -0.413200 -0.408577 -0.402354 -0.395443 -0.391573 -0.387137 -0.381488 -0.373048 -0.371095 -0.368278 -0.363616 -0.357514 -0.354919 -0.351465 -0.345628 -0.339813 -0.334598 -0.328806 -0.325074 -0.317364 -0.316556 -0.312345 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0.402861 0.406252 0.408412 0.413424 0.417822 0.419885 0.424264 0.432295 0.434942 0.439131 0.444441 0.449458 0.450944 0.457341 0.463490 0.467902 0.472146 0.483051 0.488685 0.490326 0.498948 0.505942 0.515065 0.517683 0.522017 0.538687 0.547133 0.549604 0.553073 0.559699 0.571098 0.578668 0.587177 0.589130 0.595209 0.601078 0.606428 0.619472 0.622711 0.624935 0.633921 0.652657 0.658001 0.667882 0.671126 0.674925 0.677550 0.682150 0.692653 0.695944 0.700780 0.711604 0.716769 0.721245 0.732293 0.738672 0.742441 0.756186 0.772189 0.782730 0.796707 0.818912 0.825903 0.833482 0.838303 0.848083 0.859023 0.863125 0.883773 0.889322 0.906343 0.911914 0.915223 0.924981 0.928546 0.949433 0.952959 0.961854 0.967439 0.980979 0.983591 0.990594 1.004375 1.018090 1.025299 1.033778 1.050565 1.077801 1.098852 1.106296 1.116147 1.120198 1.126170 1.140203 1.149090 1.160095 1.167860 1.176767 1.181407 1.191963 1.201917 1.227750 1.248201 1.263078 1.269715 1.291851 1.314502 1.337994 1.344101 1.376366 1.385070 1.399876 1.421071 1.443235 1.494806 1.502495 1.506766 1.562477 1.589848 1.639724 1.709031 1.744782 1.771690 22.283689 22.306080 22.337257 22.483357 22.531669 22.542508 22.561358 22.562796 22.577314 22.592541 22.606050 22.619145 22.642484 22.659435 22.671613 22.686026 22.692545 22.695160 22.706701 22.715360 22.741239 22.785245 22.789655 22.794170 22.812219 31.359125 31.550251 41.461673 41.495020 41.522027 41.570416 29.116618 29.116929 29.116893 29.116975 22.046907 22.049194 15.955744 15.955678 15.953622 15.954162 15.954533 15.953813 15.956571 15.951751 15.956886 15.956570 15.954090 15.953372 15.953855 15.953494 15.953490 15.955147 15.955877 15.956104 15.955041 15.954181 15.955782 15.955736 15.954313 15.955243 15.953020 2.490635 2.583236 2.572688 2.817656 1.692585 1.622558 1.514797 1.496348 1.575989 1.857061 1.630247 1.580246 1.610640 1.603391 1.703882 1.634223 1.940620 1.691505 1.585628 1.576560 1.555028 1.714304 1.604222 1.427568 1.858430 1.442792 1.423122 1.522277 1.641488 2.200277 1.369544 1.223647 1.670007 1.331430 1.380560 1.205912 2.063491 1.347188 1.595581 1.305095 1.270803 1.423079 1.299453 1.351072 1.364678 1.404575 1.491092 1.381213 1.258173 1.277462 1.353091 1.413874 1.628304 1.357074 1.560331 1.495486 1.445243 1.258613 1.396844 1.562606 1.393158 1.710359 1.556860 1.435540 1.436383 1.509242 1.288281 2.267613 1.497371 2.213223 1.304647 2.313508 1.928900 1.140905 1.258728 1.341268 1.454333 1.713203 2.503933 1.432023 1.425057 1.458525 1.607171 1.439639 1.795828 1.467132 1.505373 1.484210 1.706005 2.221520 1.699119 1.446804 1.632790 1.661903 2.059558 1.450832 1.342340 1.351699 1.384320 1.367214 1.264357 1.427440 1.390902 1.578705 1.165249 1.878164 1.256310 1.644022 1.637743 1.299992 1.495343 1.779954 1.628226 1.698663 1.281085 1.661935 1.497375 1.567110 1.508217 1.426191 2.061369 1.554983 1.592102 1.404087 1.736021 1.275353 1.360598 1.516999 1.511955 1.248573 1.471956 1.351978 1.367684 1.360797 1.424340 1.259513 1.654984 1.668789 1.361953 1.400301 1.631504 1.464625 1.651197 1.828536 1.636789 1.688283 1.641502 1.643628 1.713775 1.860939 1.769642 1.747377 1.576478 1.875677 1.895369 1.852278 1.883149 1.779338 1.737144 1.860259 2.095789 1.887455 1.684616 1.803885 1.939058 1.714342 1.791764 1.836515 2.270567 2.003926 1.870828 1.973694 1.824665 1.894933 1.728930 2.154157 1.842222 2.045542 2.223515 1.852205 1.843614 2.005326 1.783753 2.031705 1.959988 2.174631 2.334889 2.015826 1.839315 2.041136 1.950590 1.908394 2.014875 2.119276 2.016974 2.436911 2.171042 2.223765 2.081728 2.129026 2.234546 2.480587 2.392720 2.106096 2.743519 2.246457 2.682188 2.192406 3.098121 2.563679 2.960571 2.314188 2.346870 2.651991 2.153241 2.518060 2.397328 2.195023 2.544792 2.744797 2.305692 2.613802 2.617795 2.435401 2.542478 2.419359 2.393101 2.297276 1.976873 2.258679 2.393927 2.303197 2.449405 2.449538 2.957000 2.533487 2.682515 2.744373 2.645591 2.750765 2.855729 2.731558 2.853082 2.798544 2.915276 2.772715 2.915967 2.728772 2.954144 2.827554 2.920303 2.883134 2.919907 2.768862 2.908550 2.862124 2.879996 2.930200 2.826497 2.974470 2.816799 2.754829 2.866275 2.927483 2.668110 2.875098 2.713386 2.726632 2.695999 2.706948 3.147853 2.737241 3.110391 2.905760 2.776115 2.964924 2.815281 3.137895 3.443605 2.858494 3.402872 2.923372 2.996576 2.970712 3.037109 3.120696 3.606517 4.201230 3.602669 5.038514 5.087133 5.331429 57.407100 57.408292 57.407183 57.406685 57.410629 57.409756 57.406012 57.405512 57.402448 57.400424 57.397246 57.410217 57.405661 57.392556 57.402315 57.397560 57.393021 57.399969 57.396244 57.403895 57.396296 57.390485 57.386240 57.388682 57.382729 80.066605 80.071844 105.851492 105.845662 105.844641 105.838156 1.367701286332D+03 PT17754.800S Sat Mar 3 18:13:26 2018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13225 0.85949 0.94406 0.89135 1.26521 1.18845 1.02107 0.48537 0.39519 0.25804 1.13225 0.85948 0.94637 0.88803 1.12759 1.27475 1.07256 0.32397 0.48841 0.29926 1.13259 0.85895 0.98013 0.90523 1.06432 1.08877 1.20038 0.26598 0.36536 0.33676 1.13258 0.85894 0.97933 0.91175 0.98976 1.03365 1.33027 0.20931 0.33275 0.41279 1.15955 0.83070 0.83899 0.79138 0.88637 0.88417 1.19685 0.06178 0.07465 0.42908 1.15949 0.83051 0.89978 0.56310 0.96943 0.98469 1.03174 0.07962 0.26804 0.18788 1.17426 0.81407 0.72226 0.72173 0.79186 0.92271 0.93910 0.04534 0.15267 0.25268 1.17426 0.81408 0.72428 0.71083 0.87881 0.84984 0.92759 0.10353 0.11809 0.19052 1.17426 0.81378 0.74684 0.38516 0.83946 0.87528 0.91412 0.16136 -0.00293 -0.13158 1.17431 0.81406 0.72770 0.71005 0.91227 0.82378 0.90874 0.19113 0.04887 0.21779 1.17432 0.81366 0.75203 0.47870 0.81081 0.88944 0.92055 0.12282 -0.08045 -0.06177 1.17433 0.81384 0.75449 0.38977 0.89198 0.80022 0.92147 -0.15620 0.20272 -0.18352 1.17438 0.81390 0.75839 0.37148 0.79966 0.88174 0.91581 0.12238 -0.08304 -0.24124 1.17429 0.81378 0.75246 0.43617 0.82064 0.88518 0.92597 0.06534 -0.18134 -0.11713 1.17439 0.81380 0.77002 0.35900 0.85794 0.93618 0.76205 0.14530 0.03708 0.02247 1.17432 0.81381 0.75295 0.55619 0.80642 0.89718 0.93437 0.23731 0.19442 0.01156 1.17436 0.81394 0.75305 0.55398 0.80371 0.89079 0.93137 0.21552 0.15543 0.16512 1.17428 0.81406 0.74327 0.53674 0.83419 0.88250 0.94070 0.22525 0.14469 0.14872 1.17442 0.81379 0.77588 0.35580 0.96664 0.80920 0.77106 0.04468 0.17450 0.04016 1.17435 0.81375 0.75373 0.59670 0.95086 0.75490 0.91919 0.15146 0.19559 0.14105 1.17435 0.81396 0.75246 0.54607 0.81026 0.90261 0.91798 0.23916 0.21022 0.08699 1.17435 0.81395 0.75317 0.54185 0.80580 0.90502 0.92066 0.23589 0.13281 0.09139 1.17436 0.81402 0.75260 0.53716 0.80402 0.89230 0.93360 0.21165 0.10763 0.23061 1.17438 0.81404 0.75509 0.53198 0.79279 0.88568 0.94382 0.18426 0.13047 0.04365 1.17430 0.81391 0.75966 0.37013 0.94860 0.86811 0.78848 -0.24390 0.19863 -0.02259 1.17437 0.81411 0.75316 0.52668 0.80078 0.88037 0.94604 0.17613 0.03357 0.15038 1.17427 0.81410 0.74361 0.53291 0.91419 0.82778 0.91815 0.11695 0.26543 0.06072 1.17436 0.81402 0.75345 0.56682 0.92796 0.76070 0.93469 0.12913 0.20126 0.12083 1.17438 0.81410 0.75493 0.52041 0.79584 0.88792 0.93914 0.17453 0.02008 0.16614 1.17439 0.81411 0.75576 0.50911 0.80270 0.89763 0.92094 0.22494 0.12638 0.00593 1.17439 0.81414 0.75535 0.52355 0.80169 0.90317 0.91661 0.19551 0.14662 0.01070 0.50818 0.25196 0.50900 0.23744 0.50568 0.24066 0.50924 0.24101 0.51013 0.26096 0.51446 0.27936 0.51486 0.18102 0.51828 0.24110 0.51871 0.25783 0.49948 0.17088 0.52031 0.23812 0.51781 0.21356 0.52059 0.23723 0.51725 0.24687 0.51936 0.24756 0.51636 0.25069 0.50661 0.21274 0.51913 0.24596 0.51987 0.25226 0.48455 0.15743 0.51966 0.24845 0.47947 0.15382 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 O N N C C C C C C C C C C C C C C C C C C C C C C 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 -0.440487 -0.412669 -0.198473 -0.191134 -0.153514 0.025721 -0.536664 -0.491839 0.224262 -0.528697 0.179894 0.390892 0.486550 0.424644 0.121771 -0.378531 -0.457272 -0.444416 0.073859 -0.451580 -0.454055 -0.374889 -0.457961 -0.256158 0.344662 -0.255593 -0.368103 -0.383214 -0.247461 -0.231893 -0.241724 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0.46790 0.47215 0.48305 0.48868 0.49033 0.49895 0.50594 0.51507 0.51768 0.52202 0.53869 0.54713 0.54960 0.55307 0.55970 0.57110 0.57867 0.58718 0.58913 0.59521 0.60108 0.60643 0.61947 0.62271 0.62494 0.63392 0.65266 0.65800 0.66788 0.67113 0.67493 0.67755 0.68215 0.69265 0.69594 0.70078 0.71160 0.71677 0.72124 0.73229 0.73867 0.74244 0.75619 0.77219 0.78273 0.79671 0.81891 0.82590 0.83348 0.83830 0.84808 0.85902 0.86313 0.88377 0.88932 0.90634 0.91191 0.91522 0.92498 0.92855 0.94943 0.95296 0.96185 0.96744 0.98098 0.98359 0.99059 1.00437 1.01809 1.02530 1.03378 1.05056 1.07780 1.09885 1.10630 1.11615 1.12020 1.12617 1.14020 1.14909 1.16009 1.16786 1.17677 1.18141 1.19196 1.20192 1.22775 1.24820 1.26308 1.26972 1.29185 1.31450 1.33799 1.34410 1.37637 1.38507 1.39988 1.42107 1.44323 1.49481 1.50249 1.50677 1.56248 1.58985 1.63972 1.70903 1.74478 1.77169 22.28369 22.30608 22.33726 22.48336 22.53167 22.54251 22.56136 22.56280 22.57731 22.59254 22.60605 22.61914 22.64248 22.65944 22.67161 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6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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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 1.13230 0.85945 0.94648 0.90055 1.27203 1.17304 1.00983 0.49505 0.38408 0.27151 1.13230 0.85944 0.94903 0.89792 1.14848 1.22271 1.08420 0.34584 0.43907 0.33483 1.13275 0.85884 0.98991 0.92921 1.00490 1.14056 1.14234 0.28168 0.39503 0.34398 1.13275 0.85884 0.98917 0.93180 0.97939 0.99619 1.31203 0.26528 0.31908 0.43725 1.15942 0.83085 0.82855 0.77139 0.89094 0.88832 1.22125 0.06124 0.06173 0.44242 1.15967 0.83046 0.89380 0.65079 0.94498 0.96421 0.99806 0.11312 0.24490 0.18386 1.17426 0.81407 0.72313 0.71947 0.79042 0.92207 0.94258 0.04342 0.14995 0.25192 1.17426 0.81411 0.72605 0.69222 0.87686 0.86098 0.92102 0.10128 0.11830 0.17188 1.17430 0.81382 0.74553 0.41249 0.83300 0.86996 0.90476 0.16444 -0.00854 -0.13978 1.17430 0.81408 0.72762 0.70744 0.91604 0.81882 0.90990 0.18932 0.04570 0.21966 1.17436 0.81370 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0.92724 0.21151 0.10364 0.22240 1.17441 0.81408 0.75449 0.54035 0.78900 0.88391 0.93174 0.19067 0.12495 0.05750 1.17434 0.81393 0.76080 0.37500 0.94250 0.85918 0.78868 -0.18834 0.12421 -0.03144 1.17440 0.81414 0.75311 0.53859 0.79554 0.87449 0.93798 0.18238 0.03637 0.14505 1.17431 0.81412 0.74390 0.54450 0.89662 0.84100 0.90090 0.11764 0.24743 0.06287 1.17438 0.81403 0.75454 0.57144 0.91251 0.78483 0.91625 0.13877 0.18382 0.12922 1.17442 0.81412 0.75507 0.53222 0.79151 0.87839 0.93371 0.17435 0.02996 0.16054 1.17442 0.81415 0.75538 0.52185 0.79998 0.88930 0.91344 0.22486 0.12534 0.00992 1.17442 0.81417 0.75531 0.53752 0.79667 0.89565 0.90889 0.19667 0.14759 0.01186 0.51243 0.24526 0.51125 0.23741 0.50934 0.22747 0.50938 0.25367 0.51372 0.25414 0.51233 0.28775 0.51538 0.19752 0.51547 0.24589 0.51348 0.27144 0.50223 0.18423 0.51649 0.24507 0.51453 0.22935 0.51624 0.25031 0.51521 0.24977 0.51601 0.25540 0.51184 0.26114 0.50669 0.20763 0.51559 0.25067 0.51616 0.25935 0.48450 0.15812 0.51589 0.25595 0.48188 0.15248 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 O N N C C C C C C C C C C C C C C C C C C C C C C 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 -0.444329 -0.413817 -0.219217 -0.221786 -0.156107 0.016153 -0.531284 -0.456958 0.230016 -0.522885 0.189700 0.355259 0.481625 0.435830 0.110720 -0.371351 -0.461797 -0.423675 0.067883 -0.424803 -0.449438 -0.376165 -0.440741 -0.261085 0.381150 -0.252059 -0.343297 -0.379781 -0.244282 -0.228633 -0.238754 0.242307 0.251340 0.263190 0.236948 0.232138 0.199916 0.287103 0.238642 0.215073 0.313539 0.238439 0.256112 0.233446 0.235025 0.228595 0.227024 0.285675 0.233738 0.224486 0.357378 0.228162 0.365634 0.00000 7.17812234e-03 1.54022709e+00 -2.33700469e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0182 3.9149 -5.9401 7.1141 -163.9100 -158.4801 -181.1078 5.5622 -16.1351 -8.3885 3.9226 9.3525 -13.2751 5.5622 -16.1351 -8.3885 126.8993 39.6456 -77.0867 -39.5663 129.3585 -95.4100 -74.3562 39.0850 -32.0734 -8.7058 -6496.5815 -5532.6203 -3924.1523 339.9831 -581.0146 236.2759 -240.2414 -542.9331 -143.8133 -1764.7490 -1794.6291 -1409.0620 -182.1135 -51.9689 -1.4504 0 -1374.4031866 7.332E-9 2.796E-5 2.9163752,6.9533651,-9.8697403,4.1353255,-11.9960859,-6.2366556 C01 [X(C25H22N2O4)] 0.0071781 1.5402271 -2.3370047 @ 0.000018915 -0.000004781 -0.000021491 -0.000016841 -0.000006471 -0.000043025 0.000057519 0.000018930 0.000055479 -0.000013042 -0.000021366 0.000014926 -0.000043105 -0.000022788 0.000008364 -0.000034459 0.000034801 -0.000156060 0.000037195 0.000002774 -0.000029447 0.000005189 -0.000000559 -0.000005051 -0.000023003 0.000017784 -0.000009084 -0.000011301 -0.000025364 -0.000028279 0.000010840 -0.000029039 -0.000000521 0.000056589 0.000069062 -0.000102864 -0.000012665 -0.000012983 -0.000011608 -0.000016522 0.000028446 0.000023388 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-0.000007639 0.000010021 -0.000014937 0.000009517 -0.000014649 -0.000008544 -0.000003896 0.000004544 -0.000004919 0.000009777 0.000004927 -0.000001875 -0.000015835 -0.000005509 0.000006801 -0.000010254 -0.000016011 -0.000003200 0.000003987 -0.000005916 0.000001890 -0.000001362 0.000002699 0.000000091 -0.000013432 0.000008460 0.000006049 0.000004377 -0.000017840 0.000001860 -0.000004223 0.000007065 0.000008261 -0.000008507 0.000011112 0.000020405 0.000002027 392.27849999999967 AuxInfo=1/0/N:31,29,30,26,24,22,23,21,16,17,28,18,27,20,10,8,7,13,14,12,25,11,9,19,15,5,6,2,1,3,4/E:(2,3)(6,7)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,30.1,31.1/rA:53OOO1O1NNCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s5;s7;s5;s9;s8;s10;s11;s1s9;s11;s14;s15s17;s2s12;s12;s14;s13;s13;s16;s6s20;s21s24;s19;s25s27;s22;s23;s29s30;s7;s7;s8;s8;s10;s10;s16;s17;s18;s20;s21;s22;s23;s24;s26;s27;s28;s29;s30;s1;s31;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000266649 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C25H22N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 392.27849999999967 0 1 AuxInfo=1/0/N:31,29,30,26,24,22,23,21,16,17,28,18,27,20,10,8,7,13,14,12,25,11,9,19,15,5,6,2,1,3,4/E:(2,3)(6,7)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,30.1,31.1/rA:53OOO1O1NNCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s5;s7;s5;s9;s8;s10;s11;s1s9;s11;s14;s15s17;s2s12;s12;s14;s13;s13;s16;s6s20;s21s24;s19;s25s27;s22;s23;s29s30;s7;s7;s8;s8;s10;s10;s16;s17;s18;s20;s21;s22;s23;s24;s26;s27;s28;s29;s30;s1;s31;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15318.inp" -scrdir="/scratch/" chk=000266649-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000266649 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15.9949146 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 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000305 0.000057 0.076220 0.018918 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.611676e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2961.6877976593 354 832 354 109 109 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 C25H22N2O4 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 0 392.27849999999967 AuxInfo=1/0/N:31,29,30,26,24,22,23,21,16,17,28,18,27,20,10,8,7,13,14,12,25,11,9,19,15,5,6,2,1,3,4/E:(2,3)(6,7)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,30.1,31.1/rA:53OOO1O1NNCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s5;s7;s5;s9;s8;s10;s11;s1s9;s11;s14;s15s17;s2s12;s12;s14;s13;s13;s16;s6s20;s21s24;s19;s25s27;s22;s23;s29s30;s7;s7;s8;s8;s10;s10;s16;s17;s18;s20;s21;s22;s23;s24;s26;s27;s28;s29;s30;s1;s31;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1408714 0.1218021 0.1039981 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= 26565 NPrTT= 137220 LenC2= 22481 LenP2D= 68158. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 3.13D-04 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 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= 342 343 343 343 344 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1373.84684764939 -1373.55840196948 0.288445679907 -1372.00288875917 1.555513210310 -1374.16034547368 -2.157456714513 -1374.02511751123 0.135227962454 -1374.25360399678 -0.228486485551 -1374.39129077793 -0.137686781151 -1374.39921465700 -0.007923879069 -1374.40262639600 -0.003411739001 -1374.40321534658 -0.000588950576 -1374.40325822743 -0.000042880853 -1374.40327990918 -0.000021681752 -1374.40329337790 -0.000013468719 -1374.40312408360 0.000169294301 -1374.40314658712 -0.000022503522 -1374.40314066434 0.000005922778 -1374.40314774352 -0.000007079176 -1374.40314795061 -0.000000207088 -1374.40314798724 -0.000000036638 -1374.40314798958 -0.000000002339 -1374.40314798966 -0.000000000078 -1374.40314798982 -0.000000000163 -1374.40314799 22 1.367701540031e+03 -9.127780718665e+03 3.423988232984e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 399436 IEndB= 399436 NGot= 402653184 MDV= 402396059 LenX= 402396059 LenY= 402270302 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652296 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 162 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.67D-14 1.00D-09 XBig12= 9.87D+02 1.20D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.67D-14 1.00D-09 XBig12= 5.74D+02 8.96D+00. 159 vectors produced by pass 2 Test12= 2.67D-14 1.00D-09 XBig12= 1.53D+00 7.18D-02. 159 vectors produced by pass 3 Test12= 2.67D-14 1.00D-09 XBig12= 9.06D-04 2.32D-03. 124 vectors produced by pass 4 Test12= 2.67D-14 1.00D-09 XBig12= 1.86D-07 4.09D-05. 15 vectors produced by pass 5 Test12= 2.67D-14 1.00D-09 XBig12= 1.64D-11 5.18D-07. 3 vectors produced by pass 6 Test12= 2.67D-14 1.00D-09 XBig12= 7.77D-15 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 778 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 303.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.433 -5.726 290.439 -36.226 30.965 347.970 515.566 -2.602 547.907 -138.050 110.397 833.096 (Enter /mnt/data/applications/G09/g09/l716.exe) PT18146.700S Sat Mar 3 19:29:26 2018 -18.82171 -18.79847 -18.78841 -18.78810 -14.19953 -13.99525 -9.99676 -9.97065 -9.96469 -9.93709 -9.93638 -9.93443 -9.92750 -9.92454 -9.92406 -9.91837 -9.91596 -9.91519 -9.91337 -9.91273 -9.91236 -9.91125 -9.90395 -9.90302 -9.90267 -9.90198 -9.90191 -9.89969 -9.89894 -9.89859 -9.89321 -1.09611 -1.00034 -0.97506 -0.94023 -0.84586 -0.81155 -0.79249 -0.77218 -0.74353 -0.73830 -0.71863 -0.71152 -0.68836 -0.67021 -0.66812 -0.65944 -0.64092 -0.63478 -0.62202 -0.58853 -0.57089 -0.56309 -0.55406 -0.54231 -0.53188 -0.52408 -0.51371 -0.50574 -0.49850 -0.48122 -0.46410 -0.46079 -0.45654 -0.45160 -0.44958 -0.42957 -0.42628 -0.42011 -0.41879 -0.41320 -0.40857 -0.40235 -0.39544 -0.39157 -0.38714 -0.38148 -0.37305 -0.37109 -0.36828 -0.36361 -0.35751 -0.35491 -0.35146 -0.34563 -0.33981 -0.33459 -0.32880 -0.32508 -0.31735 -0.31655 -0.31234 -0.30943 -0.29920 -0.29523 -0.29231 -0.28374 -0.27103 -0.25812 -0.24831 -0.24626 -0.24429 -0.22789 -0.22464 -0.22296 -0.21724 -0.21057 -0.18465 -0.16876 -0.12610 -0.06973 -0.06031 -0.03857 -0.03615 -0.03391 -0.03219 -0.00683 0.00923 0.02543 0.05130 0.05858 0.07859 0.08375 0.08711 0.09160 0.09489 0.10319 0.10982 0.11489 0.12149 0.12466 0.12859 0.13182 0.13389 0.13514 0.13843 0.14190 0.14336 0.14697 0.14781 0.15114 0.15612 0.15912 0.16927 0.17245 0.17457 0.17658 0.18301 0.18863 0.19468 0.20165 0.20382 0.20737 0.21464 0.21853 0.22340 0.23192 0.23354 0.23872 0.24461 0.24701 0.25067 0.25715 0.25937 0.26394 0.26967 0.27275 0.27792 0.28136 0.29130 0.29613 0.29905 0.30677 0.30904 0.31117 0.32024 0.32338 0.32692 0.33083 0.33289 0.33725 0.34326 0.34611 0.35001 0.35405 0.35528 0.35850 0.36119 0.36385 0.36880 0.37123 0.37479 0.37900 0.38075 0.38358 0.38648 0.38919 0.39181 0.39434 0.39791 0.40288 0.40628 0.40851 0.41345 0.41784 0.41993 0.42430 0.43232 0.43494 0.43913 0.44443 0.44948 0.45097 0.45735 0.46349 0.46790 0.47214 0.48306 0.48870 0.49032 0.49896 0.50596 0.51507 0.51768 0.52200 0.53870 0.54713 0.54961 0.55308 0.55967 0.57111 0.57869 0.58719 0.58913 0.59522 0.60108 0.60643 0.61949 0.62271 0.62493 0.63393 0.65265 0.65803 0.66790 0.67115 0.67493 0.67755 0.68218 0.69263 0.69593 0.70078 0.71160 0.71677 0.72124 0.73230 0.73867 0.74245 0.75619 0.77220 0.78276 0.79673 0.81892 0.82591 0.83350 0.83830 0.84809 0.85902 0.86312 0.88379 0.88933 0.90634 0.91192 0.91524 0.92499 0.92854 0.94941 0.95296 0.96187 0.96746 0.98098 0.98360 0.99060 1.00436 1.01807 1.02532 1.03378 1.05056 1.07781 1.09886 1.10637 1.11620 1.12020 1.12615 1.14025 1.14914 1.16009 1.16786 1.17676 1.18143 1.19196 1.20193 1.22772 1.24820 1.26306 1.26969 1.29188 1.31451 1.33805 1.34410 1.37639 1.38505 1.39989 1.42107 1.44325 1.49483 1.50252 1.50677 1.56250 1.58987 1.63972 1.70902 1.74479 1.77167 22.28370 22.30608 22.33727 22.48335 22.53168 22.54252 22.56137 22.56281 22.57732 22.59254 22.60605 22.61914 22.64249 22.65944 22.67161 22.68604 22.69256 22.69516 22.70671 22.71536 22.74124 22.78525 22.78966 22.79418 22.81222 31.35912 31.55024 41.46167 41.49502 41.52203 41.57041 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 O N N C C C C C C C C C C C C C C C C C C C C C C 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 -0.444312 -0.413799 -0.219234 -0.221794 -0.156127 0.016119 -0.531237 -0.457004 0.230155 -0.522994 0.189574 0.355286 0.481576 0.435954 0.110559 -0.371349 -0.461812 -0.423714 0.067937 -0.424608 -0.449473 -0.376041 -0.440644 -0.260996 0.381091 -0.252061 -0.343459 -0.379698 -0.244260 -0.228631 -0.238816 0.242310 0.251334 0.263180 0.236990 0.232179 0.199942 0.287145 0.238650 0.215062 0.313492 0.238439 0.256028 0.233422 0.234973 0.228598 0.227058 0.285653 0.233713 0.224489 0.357374 0.228169 0.365615 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O N N C C C C C C C C C C C C C C C C C C C C C C C C C -0.086938 -0.048184 -0.219234 -0.221794 -0.156127 0.016119 -0.037594 0.043165 0.230155 -0.090873 0.189574 0.355286 0.481576 0.435954 0.110559 -0.084205 -0.223162 -0.208652 0.067937 -0.111116 -0.211034 -0.120014 -0.207221 -0.026023 0.381091 -0.023463 -0.116400 -0.094046 -0.010546 -0.004142 -0.010647 0.00000 7.95590507e-01 -1.33645210e+00 -2.32708200e+00 2.72432545e+02 -5.72625165e+00 2.90438576e+02 -3.62262780e+01 3.09645191e+01 3.47969579e+02 -5.7779 0.0004 0.0006 0.0008 4.6940 5.4594 14.8317 19.2960 22.7281 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.6586 19.1637 22.6806 26.3907 35.3973 48.0279 61.0193 71.0990 80.9965 96.0951 105.8890 110.5632 143.7770 173.3278 192.1649 206.9852 212.5825 250.1242 281.2699 305.4413 313.6088 319.8808 322.8132 330.3374 348.0088 350.1551 368.4996 390.5268 404.8033 405.5935 421.6050 428.3266 447.4832 475.7303 484.4697 504.7185 517.8470 527.1261 530.2928 544.2401 553.1856 578.7811 602.8745 615.8416 616.2245 624.7325 661.2956 683.8886 702.2278 707.5937 723.9428 732.3616 746.7183 752.7847 757.3114 782.4448 788.6862 808.0676 812.1101 817.4791 840.7845 859.1629 861.7840 879.5644 895.7669 917.4721 923.5667 939.7311 946.5842 961.7927 965.9175 968.8463 981.1595 987.5987 993.6778 995.2695 1000.2133 1011.8436 1025.1867 1034.8672 1056.6169 1061.1204 1083.5857 1098.3851 1105.5039 1123.0524 1147.4654 1152.8988 1163.0440 1171.6257 1175.4946 1185.9709 1188.9435 1203.5479 1213.5044 1215.8488 1230.5777 1233.8440 1240.9280 1242.6569 1252.7040 1260.9509 1277.2407 1283.3875 1324.5631 1352.9893 1356.1221 1362.9097 1368.1005 1376.7920 1387.3711 1408.3261 1422.0973 1426.5949 1427.1586 1437.5880 1439.2759 1460.2748 1469.2673 1470.8036 1483.6760 1486.7367 1487.7780 1516.8957 1591.0015 1592.9605 1601.2290 1609.8654 1611.8058 1612.5564 1636.7834 2865.1304 2917.0108 2936.2637 3014.9423 3016.3835 3021.2850 3108.1959 3114.2200 3119.1632 3123.8186 3123.9428 3134.5653 3137.1530 3141.5132 3145.9154 3156.4791 3162.6751 3172.8309 3187.1262 3189.8888 3574.1464 3586.8172 7.9425 6.2384 5.4754 6.5806 5.1620 4.1694 10.8563 6.3546 5.0432 4.7117 5.7638 7.0725 4.5237 5.1301 4.6298 5.6855 4.7073 3.7893 3.2916 4.8115 4.8810 1.6238 2.0800 2.3431 7.1309 3.0589 3.9100 3.4458 1.6647 1.6159 3.2875 6.9884 3.1545 5.0027 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