Gaussian 09 GINC-KIMIK2020 CBGUSER 000062084 EM64L-G09RevD.01 3-Jun-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 324.2691999999998 0 1 AuxInfo=1/0/N:20,17,15,13,12,10,8,7,9,11,24,23,22,21,14,19,18,16,6,5,2,3,4,1/E:(22,23)/CRV:11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.2,22.1,23.1/rA:52SOO1O1NN2CCCCCCCCCC3CC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s7;s7;s8;s9;s10;s12;s11;s13;s5s6s14;s15;s5;s6s18;s17;s18;s19;s21;s22s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s13;s13;s15;s15;s17;s17;s20;s20;s20;s21;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1161.inp" -scrdir="/scratch/" chk=000062084.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 000062084 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 32 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 31.9720718 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 18 18 19 20 20 20 21 21 22 22 23 23 24 2 3 4 5 52 16 18 16 19 8 9 25 26 10 27 28 11 29 30 12 31 32 14 33 34 13 35 36 15 39 40 16 37 38 17 41 42 20 43 44 19 21 22 45 46 47 23 48 24 49 24 50 51 1.6472 1.4637 1.4625 1.6626 0.986 1.3671 1.3714 1.3143 1.376 1.5297 1.5304 1.0967 1.0969 1.5303 1.0968 1.097 1.5318 1.0966 1.0967 1.5299 1.0967 1.0966 1.5328 1.0976 1.0979 1.5317 1.097 1.0969 1.5316 1.0975 1.0976 1.5087 1.0958 1.0942 1.5288 1.097 1.0971 1.5211 1.0961 1.0961 1.3922 1.3954 1.4051 1.0946 1.0945 1.0946 1.3988 1.0823 1.4005 1.0853 1.3968 1.0872 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 2 2 2 3 3 4 1 1 1 16 16 8 8 8 9 9 25 7 7 7 10 10 27 7 7 7 11 11 29 8 8 8 12 12 31 9 9 9 14 14 33 10 10 10 13 13 35 12 12 12 15 15 39 11 11 11 16 16 37 13 13 13 17 17 41 5 5 6 15 15 15 20 20 43 5 5 19 6 6 18 17 17 17 45 45 46 18 18 23 19 19 24 21 21 24 22 22 23 1 1 1 1 1 1 2 5 5 5 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 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 3 4 5 4 5 5 52 16 18 18 19 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 14 33 34 33 34 34 13 35 36 35 36 36 15 39 40 39 40 40 16 37 38 37 38 38 17 41 42 41 42 42 6 14 14 20 43 44 43 44 44 19 21 21 18 22 22 45 46 47 46 47 47 23 48 48 24 49 49 24 50 50 23 51 51 107.1574 107.7073 109.5324 120.5988 106.1605 105.3795 114.9746 126.2321 125.9934 107.7743 105.0398 111.3019 109.616 109.5135 109.6662 109.4851 107.1656 111.3369 109.6389 109.4794 109.6402 109.5004 107.1507 111.2249 109.5947 109.7844 109.5846 109.3586 107.2057 111.2008 109.6378 109.729 109.4278 109.5707 107.187 113.2296 109.3097 108.9115 109.2994 109.3808 106.4872 113.4755 109.1756 109.5031 108.7599 108.9634 106.7416 115.8698 108.4487 108.6925 108.7632 108.3689 106.2858 113.2225 109.495 106.6761 109.7588 108.8994 108.6546 113.4805 108.8946 108.846 109.4473 109.2288 106.721 111.9661 122.4852 125.5487 111.3596 109.8034 109.7805 109.2755 109.2655 107.263 104.3938 132.2853 123.3209 110.826 130.0074 119.1666 111.0107 110.2376 111.0086 108.0769 108.3195 108.0814 116.7383 123.4393 119.8067 118.5032 121.0482 120.4486 121.261 119.3359 119.4024 121.0101 119.431 119.5589 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 3 4 5 2 2 3 3 4 4 1 1 18 18 1 1 16 16 19 19 16 16 9 9 9 25 25 25 26 26 26 8 8 8 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 12 12 12 39 39 39 40 40 40 11 11 37 37 38 38 13 13 13 41 41 41 42 42 42 15 15 15 43 43 43 44 44 44 5 5 21 21 5 5 19 19 6 6 18 18 18 18 48 48 19 19 49 49 21 21 50 50 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 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 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 2 2 2 5 5 5 5 5 5 16 16 16 16 18 18 18 18 16 16 19 19 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 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 52 52 52 16 18 16 18 16 18 6 14 6 14 19 21 19 21 5 14 18 22 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 14 33 34 14 33 34 14 33 34 13 35 36 13 35 36 13 35 36 16 37 38 16 37 38 16 37 38 15 39 40 15 39 40 15 39 40 17 41 42 17 41 42 17 41 42 5 6 5 6 5 6 20 43 44 20 43 44 20 43 44 45 46 47 45 46 47 45 46 47 6 22 6 22 23 48 23 48 24 49 24 49 24 50 24 50 23 51 23 51 22 51 22 51 -72.8076 58.3247 172.4458 -34.427 145.3939 -149.8114 30.0095 81.1861 -98.993 179.8581 -0.1565 0.0102 179.9956 -179.8525 0.1342 -0.0041 179.9826 -0.0116 -179.9964 0.0088 -179.9958 -178.6527 59.8454 -57.434 59.8511 -61.6508 -178.9302 -57.453 -178.9549 63.7657 178.6678 -60.0034 57.4956 -59.8652 61.4636 178.9626 57.4516 178.7804 -63.7206 178.4918 57.3467 -60.1225 -60.0071 178.8478 61.3787 57.2854 -63.8597 178.6711 179.0058 -58.8881 57.0831 57.671 179.7772 -64.2516 -59.573 62.5331 178.5043 -179.096 -57.6124 58.9205 -57.8279 63.6557 -179.8114 59.4257 -179.0907 -62.5578 -176.7741 60.3967 -57.0074 61.114 -61.7152 -179.1193 -55.1143 -177.9436 64.6524 176.4134 -60.9969 54.1508 54.6975 177.2872 -67.5651 -61.3033 61.2864 176.4341 177.6775 -60.1577 55.8281 55.2539 177.4187 -66.5955 -59.8886 62.2761 178.2619 -179.9871 -0.0037 -57.3041 122.6793 61.5265 -118.4902 179.6977 -59.1334 58.5568 57.8403 179.0092 -63.3006 -58.6664 62.5025 -179.8073 -60.276 179.9973 60.2664 178.2472 58.5205 -61.2104 61.1653 -58.5614 -178.2923 -0.0028 -179.9988 -179.991 0.013 -179.9913 1.4543 -0.0067 -178.5611 179.9897 -0.0158 -0.0151 179.9793 0.0031 -179.6721 178.6129 -1.0622 0.012 179.9217 -179.9824 -0.0727 -0.0061 -179.9157 179.6689 -0.2407 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 302 312 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 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 103872 LenC2= 14219 LenP2D= 43039. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 6.23D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 302 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00224 0.00320 0.00340 0.00347 0.00349 0.00364 0.00366 0.00372 0.00373 0.00385 0.00400 0.00488 0.00761 0.01722 0.02054 0.02082 0.02100 0.02113 0.02118 0.02124 0.02135 0.02227 0.02567 0.03389 0.03439 0.03454 0.03458 0.03463 0.03464 0.03488 0.03532 0.03542 0.03638 0.04024 0.04796 0.04807 0.04808 0.04813 0.04814 0.04816 0.04818 0.04826 0.04872 0.05338 0.05534 0.05614 0.08221 0.08368 0.08445 0.08454 0.08460 0.08462 0.08464 0.08468 0.08478 0.09522 0.11196 0.12188 0.12229 0.12276 0.12292 0.12295 0.12297 0.12300 0.12302 0.12324 0.12987 0.13620 0.15420 0.15949 0.15981 0.16000 0.16000 0.16001 0.16006 0.16016 0.16743 0.18906 0.21153 0.21715 0.21884 0.21907 0.21908 0.21909 0.21911 0.21940 0.21976 0.22006 0.22103 0.22384 0.22657 0.22993 0.24245 0.24933 0.25246 0.26710 0.29220 0.29261 0.29271 0.29307 0.29390 0.29421 0.29437 0.29524 0.29956 0.30436 0.31464 0.32638 0.33902 0.33953 0.33960 0.33967 0.34005 0.34013 0.34016 0.34028 0.34030 0.34035 0.34045 0.34052 0.34054 0.34059 0.34068 0.34112 0.34122 0.34222 0.34256 0.34283 0.34289 0.34372 0.34819 0.35149 0.35252 0.35415 0.35996 0.39336 0.40240 0.41963 0.43859 0.45175 0.45823 0.46004 0.46872 0.49625 0.50479 0.52003 0.59338 0.73168 0.89773 RFO step: Lambda=-5.19567098D-08. 1 2 3 0.00157786 0.00000209 0.00000000 0.00000097 0.00000006 0.00000006 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 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2.69782 2.51543 2.68784 2.91996 2.91975 2.09769 2.09751 2.92009 2.09819 2.09817 2.91743 2.09850 2.09825 2.92034 2.09801 2.09817 2.91825 2.09107 2.09075 2.92045 2.09821 2.09817 2.92047 2.09832 2.09820 2.83527 2.09358 2.09651 2.92131 2.09830 2.09826 2.91801 2.09636 2.09625 2.70075 2.66068 2.66349 2.09104 2.08946 2.09107 2.67126 2.06307 2.66646 2.06738 2.68866 2.06975 2.06924 1.92460 1.88818 1.65174 2.09952 1.91760 1.92941 1.87854 2.20609 2.17418 1.90057 1.87686 1.97784 1.90694 1.90748 1.90712 1.90668 1.85369 1.97710 1.90727 1.90767 1.90684 1.90696 1.85396 1.96804 1.90562 1.90606 1.91190 1.91372 1.85505 1.97878 1.90691 1.90710 1.90684 1.90649 1.85354 1.95304 1.92059 1.92054 1.90700 1.90918 1.85064 1.97811 1.90705 1.90704 1.90694 1.90695 1.85363 1.97926 1.90699 1.90684 1.90644 1.90664 1.85347 1.96484 1.92187 1.91915 1.91120 1.89940 1.84331 1.97803 1.90809 1.90822 1.90596 1.90591 1.85350 1.91108 2.15457 2.21750 1.97258 1.90484 1.90478 1.91178 1.91209 1.85400 1.80229 2.34071 2.14013 1.93373 2.24897 2.10047 1.93687 1.94722 1.93659 1.88133 1.87762 1.88141 2.02793 2.13466 2.12059 2.05512 2.09783 2.13023 2.12852 2.07366 2.08101 2.11417 2.08749 2.08152 -1.28014 1.04847 3.02783 -1.20768 1.85204 3.09436 -0.12910 0.73652 -2.48694 3.09273 -0.04050 0.02237 -3.11087 -3.09128 0.06251 -0.01931 3.13448 -0.01502 3.11784 0.00260 3.13837 -3.13445 1.01840 -1.00368 1.01778 -1.11255 -3.13463 -1.00368 -3.13401 1.12710 -3.12608 -0.99659 1.02498 -0.99523 1.13426 -3.12735 1.02588 -3.12781 -1.10624 -3.13461 1.01736 -1.00370 -1.00404 -3.13525 1.12687 1.01741 -1.11381 -3.13487 -3.12697 -1.00329 1.02980 1.03028 -3.12923 -1.09614 -0.99916 1.12452 -3.12557 -3.13832 -1.00732 1.01388 -1.00706 1.12393 -3.13806 1.01362 -3.13857 -1.11737 -3.11708 1.02802 -0.99610 1.03463 -1.10345 -3.12757 -0.98416 -3.12224 1.13683 -3.13958 -1.00850 1.01237 1.01255 -3.13955 -1.11868 -1.00854 1.12255 -3.13977 -3.14066 -1.01023 1.01206 1.01113 3.14156 -1.11933 -1.00932 1.12111 -3.13978 3.13857 0.00684 -1.00054 2.15092 1.00639 -2.12533 -3.14159 -1.00975 1.00942 1.00998 -3.14137 -1.12220 -1.00984 1.12200 3.14117 -1.04569 3.13915 1.04089 3.10955 1.01120 -1.08705 1.08240 -1.01595 -3.11421 0.01066 -3.12568 -3.14133 0.00552 3.12593 -0.01785 -0.00157 3.13784 3.14159 -0.00090 -0.00631 3.13439 -0.00128 3.13939 -3.14071 -0.00004 0.00357 -3.13849 -3.13711 0.00401 0.00026 -3.14087 -3.14041 0.00165 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000011 0.008643 0.001578 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.392745e-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 1 1 2 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 18 18 19 20 20 20 21 21 22 22 23 23 24 2 3 4 5 52 16 18 16 19 8 9 25 26 10 27 28 11 29 30 12 31 32 14 33 34 13 35 36 15 39 40 16 37 38 17 41 42 20 43 44 19 21 22 45 46 47 23 48 24 49 24 50 51 1.8547 1.6063 1.6069 1.8092 1.0026 1.4383 1.4276 1.3312 1.4224 1.5452 1.5451 1.1101 1.11 1.5452 1.1103 1.1103 1.5438 1.1105 1.1103 1.5454 1.1102 1.1103 1.5443 1.1066 1.1064 1.5454 1.1103 1.1103 1.5454 1.1104 1.1103 1.5004 1.1079 1.1094 1.5459 1.1104 1.1104 1.5441 1.1093 1.1093 1.4292 1.408 1.4095 1.1065 1.1057 1.1065 1.4136 1.0917 1.411 1.094 1.4228 1.0953 1.095 -DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 2 2 2 3 3 4 1 1 1 16 16 8 8 8 9 9 25 7 7 7 10 10 27 7 7 7 11 11 29 8 8 8 12 12 31 9 9 9 14 14 33 10 10 10 13 13 35 12 12 12 15 15 39 11 11 11 16 16 37 13 13 13 17 17 41 5 5 6 15 15 15 20 20 43 5 5 19 6 6 18 17 17 17 45 45 46 18 18 23 19 19 24 21 21 24 22 22 23 1 1 1 1 1 1 2 5 5 5 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 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 3 4 5 4 5 5 52 16 18 18 19 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 14 33 34 33 34 34 13 35 36 35 36 36 15 39 40 39 40 40 16 37 38 37 38 38 17 41 42 41 42 42 6 14 14 20 43 44 43 44 44 19 21 21 18 22 22 45 46 47 46 47 47 23 48 48 24 49 49 24 50 50 23 51 51 110.2834 108.1757 94.6376 120.2979 109.8527 110.5572 107.6242 126.3828 124.5787 108.8995 107.5314 113.3226 109.2595 109.2901 109.27 109.2443 106.2078 113.2793 109.2786 109.3013 109.2539 109.2611 106.2238 112.7605 109.1841 109.2091 109.5442 109.6479 106.2863 113.3765 109.2577 109.2688 109.2536 109.2338 106.1999 111.9003 110.0412 110.041 109.2618 109.3883 106.0335 113.3371 109.2661 109.2652 109.26 109.2599 106.2049 113.4026 109.2625 109.254 109.2311 109.2424 106.1958 112.5788 110.1169 109.9567 109.5042 108.825 105.6147 113.3327 109.3258 109.333 109.2032 109.2003 106.1978 109.4981 123.4547 127.0454 113.0204 109.1391 109.1357 109.5375 109.5542 106.2258 103.261 134.1142 122.6211 110.7949 128.8581 120.3461 110.9741 111.568 110.9585 107.7925 107.5796 107.7967 116.1926 122.3053 121.5019 117.7512 120.1967 122.0521 121.9544 118.812 119.2336 121.1336 119.6033 119.263 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 3 4 5 2 2 3 3 4 4 1 1 18 18 1 1 16 16 19 19 16 16 9 9 9 25 25 25 26 26 26 8 8 8 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 12 12 12 39 39 39 40 40 40 11 11 37 37 38 38 13 13 13 41 41 41 42 42 42 15 15 15 43 43 43 44 44 44 5 5 21 21 5 5 19 19 6 6 18 18 18 18 48 48 19 19 49 49 21 21 50 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 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 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 2 2 2 5 5 5 5 5 5 16 16 16 16 18 18 18 18 16 16 19 19 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 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 52 52 52 16 18 16 18 16 18 6 14 6 14 19 21 19 21 5 14 18 22 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 14 33 34 14 33 34 14 33 34 13 35 36 13 35 36 13 35 36 16 37 38 16 37 38 16 37 38 15 39 40 15 39 40 15 39 40 17 41 42 17 41 42 17 41 42 5 6 5 6 5 6 20 43 44 20 43 44 20 43 44 45 46 47 45 46 47 45 46 47 6 22 6 22 23 48 23 48 24 49 24 49 24 50 24 50 23 51 23 51 22 51 22 -73.5652 59.862 173.2796 -69.097 106.1342 177.3831 -7.3857 42.2898 -142.479 177.1426 -2.3903 1.2916 -178.2413 -177.0581 3.6576 -1.1148 179.6009 -0.8674 178.6444 0.1503 179.8064 -179.6001 58.3409 -57.5153 58.3046 -63.7545 -179.6107 -57.5155 -179.5745 64.5693 -179.1315 -57.1202 58.7069 -57.042 64.9693 -179.2036 58.7584 -179.2303 -63.4032 -179.6054 58.2847 -57.513 -57.5326 -179.6425 64.5598 58.2874 -63.8225 -179.6202 -179.167 -57.4917 58.9968 59.0249 -179.2998 -62.8114 -57.2527 64.4226 -179.089 -179.8123 -57.715 58.0914 -57.7001 64.3972 -179.7965 58.0758 -179.8269 -64.0206 -178.6059 58.8877 -57.0868 59.2717 -63.2347 -179.2092 -56.3957 -178.9021 65.1235 -179.8826 -57.7804 58.0069 58.0168 -179.881 -64.0938 -57.7832 64.319 -179.8938 -179.9465 -57.8817 57.9874 57.9339 179.9986 -64.1323 -57.8295 64.2353 -179.8956 179.9865 0.5381 -57.163 123.3886 57.826 -121.6224 -179.9961 -57.8501 57.8391 57.8708 -179.9832 -64.294 -57.8561 64.29 179.9791 -59.9113 179.8621 59.6407 178.1662 57.9396 -62.2819 62.0188 -58.2078 -178.4292 0.6153 -179.0744 -179.9948 0.3155 179.0872 -1.0491 -0.0857 179.778 180.0075 -0.0436 -0.365 179.5839 -0.0776 179.8695 -179.9425 0.0046 0.2081 -179.8191 -179.7398 0.233 0.0151 -179.9578 -179.9318 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 324.2691999999998 AuxInfo=1/0/N:20,17,15,13,12,10,8,7,9,11,24,23,22,21,14,19,18,16,6,5,2,3,4,1/E:(22,23)/CRV:11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.2,22.1,23.1/rA:52SOO1O1NN2CCCCCCCCCC3CC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s7;s7;s8;s9;s10;s12;s11;s13;s5s6s14;s15;s5;s6s18;s17;s18;s19;s21;s22s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s13;s13;s15;s15;s17;s17;s20;s20;s20;s21;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5380129 0.0469613 0.0437126 -14.00184 -9.98884 -9.96160 -9.93817 -9.91615 -9.91125 -9.91064 -9.91011 -9.90806 -9.88667 -9.88417 -9.88024 -9.87921 -9.87898 -9.87787 -9.87677 -9.87641 -9.87542 -9.87106 -8.00138 -6.01971 -6.01920 -6.01863 -1.15385 -1.01335 -1.00563 -0.99552 -0.86884 -0.79522 -0.74480 -0.73307 -0.72357 -0.71309 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AuxInfo=1/0/N:20,17,15,13,12,10,8,7,9,11,24,23,22,21,14,19,18,16,6,5,2,3,4,1/E:(22,23)/CRV:11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.2,22.1,23.1/rA:52SOO1O1NN2CCCCCCCCCC3CC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s7;s7;s8;s9;s10;s12;s11;s13;s5s6s14;s15;s5;s6s18;s17;s18;s19;s21;s22s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s13;s13;s15;s15;s17;s17;s20;s20;s20;s21;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4960711 0.0452959 0.0420918 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= 271 272 272 272 272 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 103872 LenC2= 14038 LenP2D= 42231. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 6.72D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 267 268 269 269 270 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1433.29195417246 -1432.73103697087 0.560917201592 -1433.93649355343 -1.205456582562 -1434.15278879167 -0.216295238245 -1434.22944985258 -0.076661060908 -1434.24957938372 -0.020129531138 -1434.25123678377 -0.001657400051 -1434.25143326828 -0.000196484513 -1434.25151542101 -0.000082152730 -1434.25151970855 -0.000004287543 -1434.25176946970 -0.000249761142 -1434.25177248071 -0.000003011015 -1434.25177074539 0.000001735319 -1434.25177328395 -0.000002538553 -1434.25177335019 -0.000000066241 -1434.25177335295 -0.000000002760 -1434.25177335318 -0.000000000235 -1434.25177335326 -0.000000000075 -1434.25177335326 -0.000000000005 -1434.25177335 19 1.430657453067e+03 -7.582053649513e+03 2.605318437860e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299550 IEndB= 299550 NGot= 939524096 MDV= 939333907 LenX= 939333907 LenY= 939241050 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.63540904e-01 5.41182266e-01 3.85665180e-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 16 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 0.018490972 -0.015812181 0.013057587 0.060169890 0.010803984 0.046659873 -0.127418486 0.023523638 0.069806153 0.016712319 0.049388098 -0.143474949 0.021635041 -0.016142161 0.016603724 0.026178283 -0.015265679 0.000000215 -0.000841935 0.010797392 -0.000418985 -0.000393840 -0.011057890 -0.000120369 -0.007206670 -0.006437455 -0.000710327 0.004019058 0.008946885 0.000472422 -0.002430589 -0.003264384 -0.002668164 0.007085309 -0.002334981 -0.001079260 -0.000235162 -0.003231398 0.000226145 0.000908198 -0.011446828 0.004690858 -0.007338984 -0.001016128 0.001399955 0.064040231 0.004447051 -0.003140129 -0.002460062 0.003694834 -0.000525805 -0.048598969 0.001971962 0.004511475 -0.015640709 -0.034795809 0.000454243 0.005665328 -0.002522354 -0.000032958 -0.007965988 0.002899008 -0.002539055 0.001191343 -0.006634723 -0.000288049 -0.010108644 0.008554363 -0.000873652 0.006050835 -0.014383768 0.000789518 -0.000674424 -0.005222546 0.005705078 -0.000226977 -0.005097560 -0.005680972 0.000364458 0.005166612 0.005940654 0.000506372 0.005195038 -0.005770357 0.000796420 0.005650264 0.006395767 0.001819648 0.005817500 -0.006010370 -0.000576771 -0.005299520 -0.005933554 -0.000559695 -0.005536438 0.005892548 -0.000133083 -0.004794580 -0.003831636 -0.001923588 -0.004229162 0.003355854 -0.000582547 0.005990287 -0.006226282 -0.000333946 0.005792891 0.006181894 -0.000270079 0.007180676 -0.004539574 -0.001662362 0.008677860 0.003295755 0.000235651 -0.005807481 0.006457606 -0.000931362 -0.006155214 -0.005994067 0.001182567 0.005238257 -0.006575665 0.001614961 0.006302293 0.005748674 -0.001417941 -0.005263731 0.006119506 -0.001684491 -0.006234610 -0.005162332 0.001007869 0.004441973 -0.005787761 0.007748192 -0.002593173 -0.000050008 0.001375028 0.005297274 0.004968954 -0.001316748 0.007055760 0.002041184 0.005015900 -0.004062514 -0.000265359 -0.005381344 0.000731491 -0.000022630 -0.002544963 -0.004936866 0.000197244 -0.002953515 0.006013737 -0.003250618 0.143474949 0.020347870 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1434.33939698362 -1434.33940293460 -0.000005950974 -1434.33940151678 0.000001417823 -1434.33940301043 -0.000001493657 -1434.33940304367 -0.000000033242 -1434.33940305601 -0.000000012339 -1434.33940305621 -0.000000000193 -1434.33940305635 -0.000000000146 -1434.33940305629 0.000000000057 -1434.33940306 9 1.428044778058e+03 -7.453596277107e+03 2.543243755189e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299550 IEndB= 299550 NGot= 939524096 MDV= 939333907 LenX= 939333907 LenY= 939241050 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.369866 -18.834145 -18.821956 -18.820380 -14.101418 -14.015665 -9.999223 -9.970017 -9.949114 -9.924227 -9.919543 -9.919297 -9.918048 -9.916997 -9.894210 -9.890037 -9.885979 -9.884648 -9.884554 -9.883311 -9.882792 -9.882268 -9.882020 -9.876566 -7.958132 -5.977489 -5.977083 -5.975892 -1.048093 -0.956414 -0.951750 -0.940349 -0.835651 -0.788520 -0.739083 -0.725453 -0.711111 -0.702412 -0.689379 -0.676143 -0.666301 -0.643260 -0.611056 -0.579871 -0.565923 -0.561773 -0.548793 -0.526361 -0.515367 -0.512949 -0.507240 -0.504987 -0.501172 -0.475685 -0.447959 -0.437851 -0.431946 -0.425135 -0.424348 -0.413039 -0.405421 -0.401091 -0.397257 -0.390850 -0.379135 -0.376025 -0.372404 -0.357724 -0.355435 -0.341810 -0.339150 -0.336367 -0.330559 -0.330398 -0.317236 -0.316461 -0.311275 -0.307669 -0.304600 -0.301663 -0.294649 -0.292091 -0.289503 -0.288858 -0.285520 -0.280051 -0.278579 -0.275518 -0.273620 -0.270380 -0.268316 -0.251682 -0.242330 -0.226068 -0.221103 -0.160805 -0.103977 -0.069443 -0.055279 -0.031583 -0.018138 -0.001531 0.022822 0.076310 0.085612 0.086578 0.090347 0.093134 0.099567 0.103174 0.107464 0.114191 0.117997 0.127767 0.130858 0.136107 0.137931 0.144239 0.150312 0.151453 0.152654 0.156071 0.161398 0.164982 0.170586 0.173295 0.175633 0.181544 0.183551 0.185715 0.189594 0.197628 0.197757 0.199098 0.200016 0.203355 0.208350 0.218441 0.223086 0.227116 0.228261 0.236392 0.237222 0.246888 0.248624 0.250354 0.255713 0.259804 0.266012 0.271249 0.281663 0.281896 0.288386 0.298298 0.303368 0.304603 0.309135 0.311165 0.311648 0.316772 0.320164 0.324090 0.324375 0.334472 0.341045 0.347814 0.352606 0.358095 0.361081 0.365605 0.373722 0.379282 0.381239 0.383568 0.387190 0.387783 0.394341 0.399787 0.410059 0.420390 0.422029 0.429244 0.431479 0.443821 0.451525 0.460257 0.464654 0.472472 0.483662 0.493443 0.497652 0.501833 0.503325 0.507214 0.514047 0.520746 0.528307 0.533273 0.554679 0.557612 0.564488 0.570664 0.577309 0.591404 0.600111 0.602926 0.607359 0.623006 0.630444 0.634237 0.642152 0.651161 0.688619 0.703944 0.729733 0.739550 0.745170 0.761999 0.782475 0.790843 0.797519 0.837790 0.844266 0.846688 0.864548 0.873215 0.896763 0.908398 0.922031 0.922711 0.939836 0.944847 0.954231 0.960534 0.964346 0.971951 0.979127 0.985252 1.003452 1.018319 1.019432 1.023150 1.041735 1.049947 1.056079 1.075316 1.086138 1.099156 1.101687 1.112408 1.135541 1.136922 1.144104 1.150293 1.166380 1.171514 1.179021 1.181739 1.184852 1.190873 1.211586 1.219332 1.229147 1.284772 1.285392 1.292759 1.325065 1.369096 1.375832 1.419038 1.436757 1.456878 1.505786 1.520575 1.569148 1.635836 4.961108 5.018521 5.054755 7.175961 22.323805 22.452115 22.502349 22.529542 22.551804 22.566887 22.578058 22.601777 22.626036 22.634636 22.649355 22.661599 22.670155 22.684047 22.689274 22.696145 22.696672 22.761896 31.464827 31.558584 41.326190 41.389029 41.429447 191.385125 121.098996 29.118766 29.117447 29.117660 22.044548 22.045551 15.955668 15.953880 15.952993 15.954802 15.954688 15.956193 15.955814 15.956294 15.957681 15.957894 15.958043 15.958930 15.958087 15.958155 15.958126 15.958282 15.958083 15.957731 18.410962 17.473700 17.477756 17.481313 2.564406 1.863338 2.761678 2.880401 2.179843 1.555333 1.379105 1.344485 1.463705 1.980686 1.504955 2.004910 1.810968 1.492644 1.464289 1.537181 1.762657 1.714053 1.706340 1.477937 1.492778 1.702247 1.231648 1.303313 1.837366 1.712101 2.511548 0.946789 1.323815 1.450559 0.974189 0.956682 1.551655 1.605170 1.235185 1.433492 0.972952 1.074773 1.173777 1.142731 0.992236 1.556279 1.372544 1.353376 1.188386 1.174125 1.999720 1.338598 1.755142 1.746057 1.856526 1.161592 1.768811 1.473535 1.607760 1.719695 1.163378 1.254832 2.292475 1.094960 1.168082 1.031746 1.005605 1.560561 1.992684 1.363117 1.340839 3.589663 3.185708 2.000425 2.399318 2.025326 2.604590 2.336063 1.494164 1.153060 1.232655 1.022873 1.300107 0.990094 1.854500 1.144919 1.615946 1.123985 1.118636 1.250536 1.031640 1.294673 1.217422 1.122565 0.872770 1.216330 1.259261 1.374769 1.433709 1.152564 1.399804 1.372469 1.292186 0.821233 1.637689 1.425487 1.198891 1.199377 1.208324 1.277710 1.119871 1.211938 1.385023 1.695296 1.503269 1.457224 1.332612 1.567765 1.411091 1.435910 1.665477 1.390902 1.296129 1.468510 1.408454 1.497923 1.282466 1.588308 1.211187 1.661787 1.687053 1.200183 1.090930 1.085119 1.574502 1.411345 1.670234 1.355556 1.500238 1.743484 1.406327 1.751116 1.782365 2.139328 1.618505 1.490380 1.920962 1.958138 1.912437 1.711674 1.586235 1.488471 1.840675 2.223580 2.233496 1.552254 2.380111 2.376646 2.431716 2.474993 1.983513 2.256240 2.070530 1.705934 2.357623 2.462868 2.139976 2.679341 2.622252 2.841855 2.782187 1.445498 2.569381 1.324980 1.265109 2.188318 2.309610 2.104100 2.152280 2.219815 2.096618 2.574200 2.434635 2.353375 1.965901 2.020176 2.059662 2.333288 2.793250 2.822616 2.345882 2.530820 2.208357 2.674520 2.495306 2.879917 2.821030 2.823767 2.726870 2.789882 2.756932 2.741661 2.969234 3.012498 2.967567 2.744605 2.918485 3.043684 3.117670 3.017437 2.948600 2.380302 3.065763 3.110248 3.031450 3.048840 2.489551 3.015930 2.823836 3.032842 3.057528 2.532346 2.597961 2.776351 2.634571 2.697647 2.863318 2.619401 2.618044 2.635601 2.630431 2.678753 2.568539 2.583055 2.690190 2.602324 2.698142 2.668126 2.711869 3.299526 3.413202 3.483885 2.972306 2.856417 3.888812 4.236399 2.869552 3.170593 3.265406 3.981913 3.033806 4.561780 13.800859 13.855641 13.872717 29.647244 57.407820 57.411976 57.416304 57.411134 57.415841 57.404522 57.414793 57.411452 57.405405 57.396864 57.397323 57.395549 57.386393 57.378847 57.373817 57.371001 57.378204 57.382421 80.070072 80.068961 105.860517 105.853562 105.851090 495.205304 1.428044778058D+03 PT10481.900S Sat Jun 3 07:03:59 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 0.74094 1.22755 0.97472 1.00697 1.19411 0.22935 1.79888 1.79745 1.80036 0.20795 0.20903 0.20723 0.73672 0.71422 0.75802 0.36704 0.49209 0.28419 1.13231 0.85945 0.93924 0.93980 1.18315 1.03520 1.25044 0.45668 0.29432 0.49214 1.13260 0.85896 0.96685 1.01169 0.99772 1.22932 1.16032 0.28711 0.45054 0.39920 1.13261 0.85895 0.96726 1.00740 1.21359 1.22422 0.94642 0.42506 0.43729 0.26338 1.15911 0.83080 0.81745 0.82746 1.02383 0.93229 1.20101 0.20200 0.19477 0.45950 1.15973 0.83024 0.88686 0.75590 1.04464 1.01567 0.88602 0.09113 0.05947 0.27460 1.17426 0.81419 0.72482 0.60579 0.86761 0.88364 0.92366 0.04993 0.13651 0.22293 1.17426 0.81419 0.72481 0.60353 0.86919 0.88359 0.92103 0.04969 0.13998 0.22092 1.17426 0.81417 0.72345 0.60944 0.86914 0.88564 0.92065 0.04908 0.14037 0.20349 1.17426 0.81419 0.72515 0.60311 0.86814 0.88407 0.92196 0.04969 0.13844 0.22146 1.17424 0.81418 0.72383 0.61655 0.84911 0.88921 0.93867 0.03865 0.10123 0.24144 1.17427 0.81419 0.72498 0.60271 0.86776 0.88473 0.92078 0.04840 0.14438 0.21340 1.17427 0.81419 0.72506 0.60210 0.86770 0.88475 0.92017 0.04224 0.14846 0.20246 1.17418 0.81414 0.72178 0.64662 0.85491 0.91481 0.94402 0.06150 0.14853 0.21474 1.17427 0.81421 0.72638 0.59643 0.86720 0.88422 0.92050 0.04014 0.13963 0.19899 1.17437 0.81394 0.77792 0.27787 0.86742 0.88298 0.81242 -0.10210 0.08844 0.19030 1.17426 0.81426 0.72642 0.58796 0.86319 0.88771 0.92393 0.04423 0.14006 0.20585 1.17422 0.81383 0.76465 0.21787 0.93643 0.83927 0.86892 -0.07657 -0.07271 0.19714 1.17424 0.81385 0.76449 0.34411 0.86425 0.94574 0.83745 -0.01038 0.04118 0.21527 1.17422 0.81433 0.72686 0.66877 0.89041 0.90912 0.92265 0.16255 0.20061 0.23204 1.17430 0.81406 0.74867 0.53676 0.90331 0.96261 0.78252 0.06016 0.12185 0.22787 1.17435 0.81404 0.75202 0.55478 0.92888 0.93829 0.76229 0.01801 0.17756 0.23191 1.17437 0.81410 0.75502 0.52464 0.94768 0.91406 0.76253 0.13941 -0.05126 0.24591 1.17437 0.81412 0.75526 0.51261 0.92140 0.93991 0.76473 0.00698 0.08904 0.24731 0.51922 0.27441 0.51905 0.27588 0.51968 0.27665 0.51952 0.27875 0.51961 0.28458 0.51962 0.28284 0.51933 0.27887 0.51943 0.27716 0.51683 0.26333 0.51594 0.26353 0.51942 0.28543 0.51958 0.28134 0.51376 0.23801 0.51188 0.22183 0.51930 0.28813 0.51928 0.28856 0.51896 0.28940 0.51898 0.29066 0.51940 0.27986 0.51942 0.28032 0.51567 0.27241 0.51626 0.26629 0.51569 0.27251 0.51402 0.20651 0.51652 0.22861 0.51865 0.24543 0.51908 0.24524 0.45796 0.11015 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 S 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 1.253177 -0.582739 -0.494309 -0.476184 -0.648223 -0.004263 -0.403337 -0.401187 -0.389679 -0.400478 -0.387119 -0.395593 -0.381389 -0.495226 -0.361985 0.216427 -0.367872 0.336944 0.009796 -0.701565 -0.332115 -0.352123 -0.226469 -0.225731 0.206370 0.205068 0.203668 0.201733 0.195802 0.197537 0.201809 0.203411 0.219835 0.220527 0.195155 0.199076 0.248232 0.266285 0.192566 0.192162 0.191635 0.190353 0.200743 0.200258 0.211923 0.217452 0.211803 0.279473 0.254869 0.235921 0.235683 0.431891 0.00000 -14.01567 -9.99922 -9.97002 -9.94911 -9.92423 -9.91954 -9.91930 -9.91805 -9.91700 -9.89421 -9.89004 -9.88598 -9.88465 -9.88455 -9.88331 -9.88279 -9.88227 -9.88202 -9.87657 -7.95813 -5.97749 -5.97708 -5.97589 -1.04809 -0.95641 -0.95175 -0.94035 -0.83565 -0.78852 -0.73908 -0.72545 -0.71111 -0.70241 -0.68938 -0.67614 -0.66630 -0.64326 -0.61106 -0.57987 -0.56592 -0.56177 -0.54879 -0.52636 -0.51537 -0.51295 -0.50724 -0.50499 -0.50117 -0.47569 -0.44796 -0.43785 -0.43195 -0.42513 -0.42435 -0.41304 -0.40542 -0.40109 -0.39726 -0.39085 -0.37914 -0.37603 -0.37240 -0.35772 -0.35544 -0.34181 -0.33915 -0.33637 -0.33056 -0.33040 -0.31724 -0.31646 -0.31128 -0.30767 -0.30460 -0.30166 -0.29465 -0.29209 -0.28950 -0.28886 -0.28552 -0.28005 -0.27858 -0.27552 -0.27362 -0.27038 -0.26832 -0.25168 -0.24233 -0.22607 -0.22110 -0.16080 -0.10398 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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 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0.14410 0.19820 1.17433 0.81393 0.76178 0.29015 0.91801 0.82584 0.84782 -0.09654 -0.07037 0.20537 1.17432 0.81394 0.76207 0.38664 0.83873 0.93290 0.83036 -0.01436 0.01695 0.22307 1.17427 0.81436 0.72498 0.68410 0.88111 0.90160 0.91565 0.16404 0.20309 0.23356 1.17434 0.81408 0.74905 0.55129 0.89399 0.95554 0.77846 0.05585 0.11665 0.23368 1.17437 0.81406 0.75225 0.56183 0.92536 0.93119 0.76023 0.03096 0.16711 0.23183 1.17442 0.81414 0.75514 0.53815 0.94104 0.90136 0.75756 0.13779 -0.04881 0.24648 1.17441 0.81416 0.75494 0.52575 0.91258 0.92984 0.76245 0.00749 0.09149 0.24958 0.51370 0.28982 0.51372 0.28923 0.51391 0.29317 0.51385 0.29220 0.51380 0.29591 0.51369 0.29309 0.51385 0.29222 0.51383 0.29274 0.51238 0.26997 0.51230 0.26843 0.51379 0.29412 0.51383 0.29447 0.50544 0.23220 0.50576 0.24380 0.51366 0.29693 0.51367 0.29664 0.51354 0.29876 0.51357 0.29893 0.51418 0.29110 0.51420 0.29088 0.51096 0.27934 0.51143 0.27358 0.51097 0.27952 0.50867 0.20587 0.51181 0.23331 0.51472 0.25441 0.51508 0.25315 0.47186 0.14005 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 S 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 1.155941 -0.537448 -0.469567 -0.462023 -0.625716 -0.058079 -0.390629 -0.385148 -0.373661 -0.385045 -0.377168 -0.382285 -0.372742 -0.508954 -0.353595 0.272531 -0.356650 0.329686 0.035375 -0.696759 -0.322927 -0.349195 -0.217267 -0.222681 0.196475 0.197057 0.192922 0.193951 0.190294 0.193212 0.193924 0.193425 0.217655 0.219270 0.192097 0.191708 0.262358 0.250435 0.189415 0.189689 0.187694 0.187501 0.194719 0.194923 0.209697 0.214992 0.209515 0.285458 0.254881 0.230870 0.231775 0.388093 0.00000 1.72943132e-01 9.42654553e-02 5.23246635e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4396 0.2396 1.3300 1.4211 -151.7139 -148.0277 -157.4481 6.4540 -5.1900 7.7508 0.6827 4.3689 -5.0516 6.4540 -5.1900 7.7508 -164.2749 -61.6551 8.7212 -58.2028 -102.6860 23.9578 10.3996 -16.0500 46.3411 -23.8172 -30298.1804 -2257.2798 -388.6617 802.8332 -97.0083 373.9402 209.5687 24.9579 71.6471 -5386.5180 -5213.3010 -481.9744 90.5337 -148.1828 71.7452 0 -1434.3394031 9.046E-9 2.116E-5 0.5075676,3.24814,-3.7557076,4.7983765,-3.8586404,5.7625154 C01 [X(C18H28N2O3S1)] 0.1729431 0.0942655 0.5232466 @ 0.000077901 -0.000066186 0.000140906 -0.000012921 -0.000011853 -0.000072803 -0.000119659 0.000026973 0.000008996 0.000065271 0.000034512 -0.000043765 -0.000042798 0.000036440 0.000030311 -0.000001145 0.000019224 -0.000015269 -0.000002065 -0.000004757 -0.000001738 -0.000000037 0.000004949 0.000001595 0.000000001 0.000004633 0.000002398 0.000002089 -0.000004279 -0.000002697 -0.000003119 -0.000007487 0.000000366 0.000004184 0.000001541 0.000000745 -0.000000190 0.000001018 -0.000004406 -0.000006705 0.000024293 0.000007506 -0.000002526 0.000000400 -0.000000044 0.000041341 -0.000043181 -0.000005671 -0.000002586 -0.000002711 -0.000005687 0.000012227 0.000014161 -0.000008894 -0.000002014 -0.000011579 -0.000007319 0.000003768 0.000001261 -0.000002381 0.000000076 0.000001082 0.000009880 -0.000001314 -0.000001461 -0.000005962 -0.000002108 0.000002729 -0.000003603 0.000001483 -0.000002623 -0.000005602 -0.000000184 -0.000002674 -0.000002423 0.000000423 0.000004076 -0.000003307 -0.000000030 -0.000003083 0.000004909 -0.000000008 0.000002918 0.000001505 0.000001009 -0.000001173 0.000006080 -0.000000129 0.000002567 0.000002901 -0.000000532 0.000003070 -0.000004410 0.000000190 -0.000002529 -0.000003691 0.000000851 0.000003636 -0.000001613 0.000000453 -0.000004005 0.000000711 -0.000001476 0.000004007 0.000000291 -0.000000333 -0.000001186 0.000002951 0.000004618 -0.000008323 0.000004281 -0.000003906 -0.000000167 0.000004343 0.000000045 -0.000004519 -0.000003841 0.000000084 0.000001094 -0.000006198 -0.000000193 0.000004724 -0.000000399 0.000001401 -0.000001793 0.000001988 0.000000666 -0.000003742 -0.000005579 -0.000000795 0.000002712 -0.000007010 -0.000000137 0.000003298 -0.000001773 0.000001863 -0.000000474 -0.000004468 -0.000000637 -0.000001819 0.000000992 -0.000000749 0.000000409 0.000001924 0.000000759 -0.000001690 -0.000010910 -0.000000837 -0.000000980 -0.000001606 -0.000000046 -0.000002189 -0.000009127 -0.000011526 -0.000009263 0.000016617 324.2691999999998 AuxInfo=1/0/N:20,17,15,13,12,10,8,7,9,11,24,23,22,21,14,19,18,16,6,5,2,3,4,1/E:(22,23)/CRV:11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.2,22.1,23.1/rA:52SOO1O1NN2CCCCCCCCCC3CC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s7;s7;s8;s9;s10;s12;s11;s13;s5s6s14;s15;s5;s6s18;s17;s18;s19;s21;s22s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s13;s13;s15;s15;s17;s17;s20;s20;s20;s21;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000062084 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C18H28N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.2691999999998 0 1 AuxInfo=1/0/N:20,17,15,13,12,10,8,7,9,11,24,23,22,21,14,19,18,16,6,5,2,3,4,1/E:(22,23)/CRV:11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.2,22.1,23.1/rA:52SOO1O1NN2CCCCCCCCCC3CC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s7;s7;s8;s9;s10;s12;s11;s13;s5s6s14;s15;s5;s6s18;s17;s18;s19;s21;s22s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s13;s13;s15;s15;s17;s17;s20;s20;s20;s21;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12043.inp" -scrdir="/scratch/" chk=000062084-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 000062084 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 32 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 31.9720718 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000133 0.000030 0.082400 0.023438 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.501773e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2047.9682967512 304 700 304 95 95 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 52 52 52 1.00e+00 60 F C18H28N2O3S 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 0 324.2691999999998 AuxInfo=1/0/N:20,17,15,13,12,10,8,7,9,11,24,23,22,21,14,19,18,16,6,5,2,3,4,1/E:(22,23)/CRV:11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.2,22.1,23.1/rA:52SOO1O1NN2CCCCCCCCCC3CC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s7;s7;s8;s9;s10;s12;s11;s13;s5s6s14;s15;s5;s6s18;s17;s18;s19;s21;s22s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s13;s13;s15;s15;s17;s17;s20;s20;s20;s21;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4960711 0.0452959 0.0420918 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 103872 LenC2= 14038 LenP2D= 42231. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 6.72D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 270 270 270 270 270 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1433.35921716542 -1432.06726189034 1.291955275084 -1433.77849447182 -1.711232581480 -1432.08667441207 1.691820059754 -1434.10844513027 -2.021770718202 -1434.23827446605 -0.129829335785 -1434.29817918685 -0.059904720800 -1434.33376995175 -0.035590764896 -1434.33821429693 -0.004444345183 -1434.33867051793 -0.000456221000 -1434.33898922388 -0.000318705943 -1434.33905010646 -0.000060882583 -1434.33941688063 -0.000366774167 -1434.33941480222 0.000002078405 -1434.33941803150 -0.000003229282 -1434.33941866699 -0.000000635488 -1434.33942057511 -0.000001908118 -1434.33942067757 -0.000000102460 -1434.33942068323 -0.000000005663 -1434.33942068432 -0.000000001087 -1434.33942068438 -0.000000000061 -1434.33942068438 -0.000000000004 -1434.33942068 22 1.428044779860e+03 -7.453596354092e+03 2.543243856796e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300058 IEndB= 300058 NGot= 402653184 MDV= 402462487 LenX= 402462487 LenY= 402369630 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 402652356 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= 560000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.99D-14 1.00D-09 XBig12= 6.76D+02 9.99D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.99D-14 1.00D-09 XBig12= 5.34D+02 4.91D+00. 156 vectors produced by pass 2 Test12= 1.99D-14 1.00D-09 XBig12= 1.44D+00 1.94D-01. 154 vectors produced by pass 3 Test12= 1.99D-14 1.00D-09 XBig12= 1.11D-03 3.39D-03. 85 vectors produced by pass 4 Test12= 1.99D-14 1.00D-09 XBig12= 2.90D-07 5.37D-05. 13 vectors produced by pass 5 Test12= 1.99D-14 1.00D-09 XBig12= 2.43D-11 3.74D-07. 3 vectors produced by pass 6 Test12= 1.99D-14 1.00D-09 XBig12= 3.32D-15 6.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 723 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 331.475 22.608 272.018 1.047 0.922 159.257 548.306 15.300 565.253 5.171 19.102 325.655 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6532.100S Sat Jun 3 07:31:35 2017 -88.36986 -18.83415 -18.82196 -18.82037 -14.10142 -14.01566 -9.99922 -9.97001 -9.94911 -9.92422 -9.91954 -9.91930 -9.91805 -9.91700 -9.89421 -9.89004 -9.88598 -9.88465 -9.88455 -9.88331 -9.88279 -9.88227 -9.88202 -9.87657 -7.95813 -5.97749 -5.97708 -5.97589 -1.04809 -0.95641 -0.95175 -0.94035 -0.83565 -0.78852 -0.73908 -0.72545 -0.71111 -0.70241 -0.68938 -0.67614 -0.66630 -0.64326 -0.61106 -0.57987 -0.56592 -0.56177 -0.54879 -0.52636 -0.51537 -0.51295 -0.50724 -0.50499 -0.50117 -0.47569 -0.44796 -0.43785 -0.43194 -0.42513 -0.42435 -0.41304 -0.40542 -0.40109 -0.39726 -0.39085 -0.37914 -0.37602 -0.37240 -0.35772 -0.35544 -0.34181 -0.33915 -0.33637 -0.33056 -0.33040 -0.31724 -0.31646 -0.31128 -0.30767 -0.30460 -0.30166 -0.29465 -0.29209 -0.28950 -0.28886 -0.28552 -0.28005 -0.27858 -0.27552 -0.27362 -0.27038 -0.26832 -0.25168 -0.24233 -0.22606 -0.22110 -0.16080 -0.10398 -0.06944 -0.05528 -0.03158 -0.01814 -0.00153 0.02282 0.07631 0.08562 0.08658 0.09035 0.09314 0.09957 0.10318 0.10747 0.11419 0.11800 0.12777 0.13086 0.13611 0.13793 0.14424 0.15032 0.15146 0.15265 0.15607 0.16140 0.16498 0.17059 0.17329 0.17563 0.18154 0.18355 0.18572 0.18959 0.19763 0.19776 0.19910 0.20002 0.20335 0.20835 0.21845 0.22309 0.22712 0.22828 0.23639 0.23722 0.24689 0.24862 0.25036 0.25572 0.25981 0.26601 0.27125 0.28166 0.28190 0.28838 0.29829 0.30337 0.30460 0.30914 0.31117 0.31166 0.31679 0.32017 0.32409 0.32439 0.33447 0.34105 0.34782 0.35261 0.35810 0.36108 0.36561 0.37371 0.37927 0.38123 0.38357 0.38719 0.38779 0.39433 0.39978 0.41005 0.42039 0.42203 0.42924 0.43148 0.44382 0.45152 0.46026 0.46466 0.47247 0.48367 0.49344 0.49766 0.50183 0.50332 0.50722 0.51405 0.52075 0.52831 0.53327 0.55468 0.55762 0.56448 0.57067 0.57731 0.59141 0.60011 0.60292 0.60736 0.62301 0.63045 0.63422 0.64214 0.65116 0.68861 0.70394 0.72974 0.73955 0.74518 0.76202 0.78249 0.79082 0.79753 0.83779 0.84427 0.84668 0.86455 0.87322 0.89677 0.90839 0.92202 0.92271 0.93983 0.94485 0.95423 0.96054 0.96435 0.97195 0.97913 0.98525 1.00346 1.01832 1.01943 1.02315 1.04174 1.04993 1.05607 1.07532 1.08614 1.09916 1.10169 1.11241 1.13554 1.13692 1.14411 1.15029 1.16638 1.17151 1.17902 1.18174 1.18485 1.19087 1.21158 1.21933 1.22914 1.28478 1.28539 1.29276 1.32507 1.36909 1.37584 1.41903 1.43675 1.45687 1.50578 1.52058 1.56914 1.63582 4.96109 5.01852 5.05476 7.17597 22.32381 22.45212 22.50235 22.52954 22.55180 22.56688 22.57805 22.60177 22.62603 22.63464 22.64935 22.66160 22.67015 22.68404 22.68927 22.69614 22.69667 22.76190 31.46482 31.55858 41.32619 41.38903 41.42945 191.38513 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 S 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 1.155863 -0.537432 -0.469533 -0.462032 -0.625673 -0.058064 -0.390627 -0.385156 -0.373685 -0.385040 -0.377189 -0.382284 -0.372738 -0.508943 -0.353583 0.272448 -0.356657 0.329839 0.035382 -0.696745 -0.323016 -0.349150 -0.217322 -0.222667 0.196478 0.197057 0.192922 0.193955 0.190301 0.193222 0.193921 0.193425 0.217659 0.219276 0.192098 0.191705 0.262369 0.250440 0.189416 0.189686 0.187692 0.187497 0.194717 0.194922 0.209693 0.214989 0.209512 0.285422 0.254877 0.230885 0.231771 0.388097 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 S O O O N N C C C C C C C C C C C C C C C C C C 1.155863 -0.149335 -0.469533 -0.462032 -0.625673 -0.058064 0.002908 0.001721 0.009838 0.002307 0.059746 0.001519 0.006364 0.003866 0.021606 0.272448 0.032982 0.329839 0.035382 -0.062552 -0.037593 -0.094273 0.013563 0.009104 0.00000 -1.69238393e-01 -7.65083921e-02 5.27384630e-01 3.31475172e+02 2.26080391e+01 2.72017894e+02 1.04732076e+00 9.21769313e-01 1.59257104e+02 -1.7628 -0.0020 0.0019 0.0021 3.1842 5.5678 14.2351 17.4331 30.8825 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.7070 17.3619 30.8780 34.8893 49.6347 51.2569 63.2812 68.3193 78.1750 97.0867 100.3813 112.2199 114.2146 131.6673 141.5680 154.6696 157.0532 158.6288 165.4678 183.6569 194.0173 223.9690 229.8166 241.0899 277.6443 283.4256 294.7298 302.6065 317.2641 331.0584 378.9184 403.9916 427.7958 429.8834 463.8881 487.4930 515.3412 537.0939 565.8032 593.1106 614.4602 620.3861 695.6523 722.1926 723.7727 728.2812 742.0053 755.4828 770.3759 770.5910 813.5138 844.3251 855.8146 865.1155 871.0269 878.0960 887.0349 921.8453 934.8987 952.1574 978.0511 980.8456 986.0093 987.4601 998.6741 1013.7976 1018.7302 1025.6709 1043.7275 1051.6053 1062.6294 1074.3431 1079.5859 1081.2262 1084.2017 1106.1293 1121.1446 1124.5420 1142.3778 1162.2693 1183.2858 1196.8325 1207.0144 1208.5306 1235.1489 1235.6611 1240.3856 1262.6703 1268.9618 1279.7503 1282.7960 1288.6761 1291.5392 1293.5699 1298.0422 1299.3655 1301.2518 1323.0176 1343.3829 1354.1487 1355.8513 1359.1588 1368.2687 1387.4233 1402.4903 1435.2230 1451.3952 1460.9994 1461.3229 1462.6577 1464.4757 1464.7601 1468.1215 1473.0453 1475.6569 1478.3501 1483.5846 1487.9742 1490.2499 1532.7142 1596.1647 1615.8560 2949.7232 2950.1967 2951.4229 2952.4744 2954.7052 2959.9062 2965.1673 2969.0710 2971.4375 2974.5999 2983.0205 2986.4582 2991.4818 2998.7212 2998.9692 3009.2912 3018.7964 3022.6069 3033.4159 3042.4480 3063.8834 3067.9494 3070.2617 3139.6315 3156.6945 3173.3021 3191.5091 3468.8869 4.7071 4.9670 6.6185 4.0924 2.7204 2.1287 2.7195 4.4628 1.9124 2.7784 2.8798 2.7989 3.4221 1.7749 2.7887 3.3730 2.1110 2.2470 2.6718 4.3302 5.1535 1.1376 3.9260 2.6828 7.0723 3.7543 4.5065 4.7267 8.1514 10.6464 3.3436 3.7144 3.0641 9.5663 3.4798 3.1288 4.5891 15.5329 4.0172 6.5464 4.3699 7.2950 5.5260 1.0585 1.0669 1.0903 1.1333 1.9221 1.9115 1.2183 1.2385 9.6210 8.9293 1.2646 1.4310 6.3945 1.9063 1.2507 9.4173 1.3760 1.2323 4.7980 1.6055 4.5850 4.3035 2.0520 3.9140 1.0959 3.5037 1.1978 2.8152 2.9363 2.2177 2.2146 2.2894 1.8579 2.6822 1.4102 3.1874 1.2855 1.8454 2.5830 1.5191 1.3338 2.8202 1.4904 1.3423 1.2715 1.3285 1.0179 1.1433 1.0806 1.4484 1.0876 1.3762 1.1224 1.1055 1.4081 1.4824 1.6587 1.6309 1.6413 1.6842 1.2173 4.0236 2.9478 1.1655 1.0771 1.0774 2.6425 1.0869 1.0625 1.0816 1.0821 1.0427 1.0844 1.0908 1.0949 1.0978 6.8155 7.3257 7.7780 1.0586 1.0585 1.0591 1.0590 1.0595 1.0593 1.0587 1.0584 1.0368 1.0609 1.0961 1.0972 1.0990 1.1011 1.0601 1.1031 1.0987 1.1035 1.1049 1.1046 1.1036 1.1007 1.0992 1.0864 1.0917 1.0978 1.0963 1.0661 0.0005 0.0009 0.0037 0.0029 0.0039 0.0033 0.0064 0.0123 0.0069 0.0154 0.0171 0.0208 0.0263 0.0181 0.0329 0.0475 0.0307 0.0333 0.0431 0.0861 0.1143 0.0336 0.1222 0.0919 0.3212 0.1777 0.2306 0.2550 0.4834 0.6875 0.2829 0.3572 0.3304 1.0416 0.4412 0.4381 0.7181 2.6400 0.7577 1.3568 0.9721 1.6542 1.5756 0.3253 0.3293 0.3407 0.3676 0.6464 0.6684 0.4262 0.4829 4.0410 3.8532 0.5576 0.6397 2.9050 0.8838 0.6262 4.8496 0.7350 0.6945 2.7196 0.9196 2.6341 2.5288 1.2426 2.3933 0.6793 2.2488 0.7805 1.8729 1.9968 1.5229 1.5254 1.5856 1.3393 1.9864 1.0507 2.4508 1.0232 1.5224 2.1799 1.3039 1.1478 2.5349 1.3408 1.2168 1.1943 1.2604 0.9822 1.1085 1.0573 1.4235 1.0723 1.3662 1.1165 1.1028 1.4522 1.5762 1.7920 1.7665 1.7864 1.8577 1.3806 4.6630 3.5776 1.4466 1.3546 1.3555 3.3308 1.3734 1.3431 1.3735 1.3834 1.3378 1.3963 1.4145 1.4282 1.4365 9.4335 10.9965 11.9653 5.4267 5.4282 5.4356 5.4389 5.4495 5.4679 5.4845 5.4972 5.3934 5.5306 5.7467 5.7659 5.7948 5.8340 5.6175 5.8858 5.8993 5.9403 5.9900 6.0241 6.1040 6.1040 6.1052 6.3097 6.4092 6.5132 6.5792 7.5583 0.0215 0.0431 0.9636 0.8129 0.0562 0.0161 0.1339 0.5570 0.2956 0.3214 0.0709 1.0165 0.3555 0.2430 2.2482 19.5612 2.5269 0.8155 19.8806 1.1300 1.2207 0.0005 9.5499 50.5534 12.0532 1.9021 0.7249 5.1509 28.6284 4.7782 2.3410 1.4935 7.1641 99.2811 1.0187 1.3849 6.0301 175.8747 2.3651 3.3123 0.9230 16.3725 2.4033 17.9842 0.9904 6.1445 0.1491 51.5359 54.4290 0.1158 0.0674 53.8918 32.2512 1.2873 0.5634 27.4381 6.6639 0.0583 18.5640 4.4755 1.5343 2.3446 17.0627 77.8926 3.0041 9.7943 3.3650 0.0033 1.1090 101.3665 4.6227 10.4166 2.4764 0.1334 2.6578 6.5967 4.2818 0.0084 78.6687 7.3420 0.1437 23.0473 1.7296 22.4986 37.4339 6.2228 8.0266 0.0536 6.1757 0.1215 0.0987 0.0324 1.0126 0.2149 11.0930 0.2542 0.0670 6.6997 5.3880 1.7377 1.1547 1.2146 7.7147 11.2062 9.6126 65.2363 4.7641 0.0756 0.0095 5.0134 0.3268 0.0690 1.5785 0.4789 12.2710 2.9424 1.8794 1.7126 38.6229 56.3632 5.9059 4.3823 0.1294 0.6179 0.3567 2.7856 2.8693 0.5894 77.6029 197.2483 36.4591 3.6326 0.1265 0.3426 0.8954 1.0150 23.4174 0.6977 2.9313 3.0466 0.0893 211.7716 70.1175 103.0398 55.7812 4.1801 15.9976 13.2632 4.0528 59.0428 16 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 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