Gaussian 09 GINC-KIMIK2132 CBGUSER 000032570 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 230.19929999999988 0 1 AuxInfo=1/0/N:19,10,11,9,16,17,14,15,8,6,7,12,18,13,4,5,3,2,1/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,13.3,14.3/rA:46NCCCCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s2;s4s5;s4s6;s2;s3;s3;s1;s12;s13;s13;s14;s15;s16s17;s18;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s12;s12;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21055.inp" -scrdir="/scratch/" chk=000032570.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000032570 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 19 5 12 37 3 5 6 9 4 10 11 7 8 20 7 21 8 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 13 38 39 14 15 16 40 17 41 18 42 18 43 19 44 45 46 1.4567 1.4566 1.0198 1.5629 1.5639 1.5572 1.5185 1.5515 1.5422 1.543 1.5486 1.5443 1.0925 1.5446 1.0976 1.5376 1.0945 1.0957 1.0955 1.0952 1.095 1.0951 1.0951 1.0949 1.0947 1.096 1.0919 1.0962 1.0966 1.0915 1.0958 1.4997 1.0951 1.0979 1.3907 1.3908 1.3948 1.0867 1.3949 1.0867 1.3948 1.0868 1.3949 1.0868 1.4912 1.0945 1.0953 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 12 3 3 3 5 5 6 2 2 2 4 4 10 3 3 3 7 7 8 1 1 1 2 2 7 2 2 2 8 8 22 4 4 4 5 5 24 4 4 4 6 6 26 2 2 2 28 28 29 3 3 3 31 31 32 3 3 3 34 34 35 1 1 1 13 13 38 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 18 18 18 44 44 45 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 12 37 37 5 6 9 6 9 9 4 10 11 10 11 11 7 8 20 8 20 20 2 7 21 7 21 21 8 22 23 22 23 23 5 24 25 24 25 25 6 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 13 38 39 38 39 39 14 15 15 16 40 40 17 41 41 18 42 42 18 43 43 17 19 19 44 45 46 45 46 46 110.9587 109.1912 110.0176 102.0888 102.3411 116.6199 108.3037 113.6714 112.6601 91.5213 115.9657 115.4289 113.9255 114.1162 105.8601 103.9349 103.4104 115.6893 106.2955 113.1904 113.2488 115.4565 112.6933 107.4305 102.47 109.0608 109.5939 103.0223 113.3296 111.8761 111.6017 110.5575 106.5434 102.9608 111.5409 109.7847 110.6405 114.7608 107.2042 102.8254 111.4951 112.669 110.8398 111.769 107.2956 111.1108 111.3012 111.3265 107.4559 107.7172 107.7447 110.6256 114.5667 110.3664 106.5766 107.658 106.7245 110.1956 114.9257 110.6658 106.1221 107.5806 106.9989 108.9946 113.2615 110.7352 108.0307 109.4658 106.2537 119.7341 119.6836 120.5823 119.7186 120.9383 119.343 119.6989 120.9528 119.3481 119.9948 119.3162 120.689 120.0079 119.3114 120.6806 119.9975 119.9919 120.0106 110.07 111.1513 111.1535 108.6929 108.6839 106.9876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 12 12 12 37 37 37 5 5 5 37 37 37 5 5 5 6 6 6 9 9 9 3 3 3 6 6 6 9 9 9 3 3 3 5 5 5 9 9 9 3 3 3 5 5 5 6 6 6 2 2 2 10 10 10 11 11 11 2 2 2 4 4 4 11 11 11 2 2 2 4 4 4 10 10 10 3 3 3 8 8 8 20 20 20 3 3 3 7 7 7 20 20 20 1 1 1 2 2 2 21 21 21 2 2 2 22 22 22 23 23 23 1 1 38 38 39 39 12 12 15 15 12 12 14 14 13 13 40 40 13 13 41 41 14 14 42 42 15 15 43 43 16 16 16 17 17 17 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 5 5 5 5 5 5 12 12 12 12 12 12 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 2 7 21 2 7 21 13 38 39 13 38 39 4 10 11 4 10 11 4 10 11 1 7 21 1 7 21 1 7 21 8 22 23 8 22 23 8 22 23 28 29 30 28 29 30 28 29 30 7 8 20 7 8 20 7 8 20 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 5 24 25 5 24 25 5 24 25 6 26 27 6 26 27 6 26 27 4 24 25 4 24 25 4 24 25 4 26 27 4 26 27 4 26 27 14 15 14 15 14 15 16 40 16 40 17 41 17 41 18 42 18 42 18 43 18 43 17 19 17 19 16 19 16 19 44 45 46 44 45 46 -176.824 -59.5477 61.268 61.7463 179.0226 -60.1617 179.5597 59.2757 -59.9658 -59.4969 -179.7809 60.9776 -56.5 -174.1569 61.2236 55.5634 -62.0935 173.287 178.9848 61.3279 -63.2916 161.595 38.715 -77.3752 54.0729 -68.8071 175.1027 -71.9482 165.1718 49.0816 -36.4567 -157.2045 82.31 70.8915 -49.8563 -170.3419 -162.4986 76.7536 -43.732 -177.7149 -58.0011 62.2239 63.8938 -176.3924 -56.1675 -59.7898 59.924 -179.851 55.0514 -55.8256 179.7728 174.454 63.577 -60.8246 -63.7979 -174.6748 60.9236 -72.3576 48.1222 168.6007 -176.7387 -56.2588 64.2196 57.0519 177.5318 -61.9898 -173.4658 -53.6501 67.6715 -69.2811 50.5347 171.8563 56.812 176.6277 -62.0507 -33.7778 84.8897 -156.4295 74.9754 -166.357 -47.6762 -160.0905 -41.423 77.2578 36.0386 -82.7636 156.5218 -73.0865 168.1113 47.3967 162.0153 43.2131 -77.5014 -127.9161 112.7893 -8.6641 -3.1919 -122.4865 116.0601 112.5132 -6.7813 -128.2347 0.5219 119.7813 -120.5783 122.4433 -118.2973 1.3431 -119.1598 0.0996 119.74 90.0024 -90.009 -146.5421 33.4465 -31.2495 148.7391 -179.9918 -0.1341 0.0197 179.8774 179.9978 0.1502 -0.0136 -179.8613 -0.0211 179.8618 -179.8811 0.0018 0.009 -179.8653 179.8591 -0.0151 0.0166 -179.95 -179.8646 0.1687 -0.0106 179.9561 179.8619 -0.1714 -89.8912 30.5874 149.6399 90.1421 -149.3792 -30.3268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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 46 46 46 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= 14196 NPrTT= 70605 LenC2= 12511 LenP2D= 39895. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 7.61D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00203 0.00241 0.00383 0.00505 0.00582 0.00687 0.00903 0.00960 0.01599 0.01692 0.02103 0.02158 0.02159 0.02165 0.02173 0.02203 0.02232 0.02270 0.02352 0.02673 0.02906 0.03385 0.03516 0.03852 0.04373 0.04750 0.04897 0.04951 0.05062 0.05123 0.05193 0.05222 0.05267 0.05298 0.05500 0.05517 0.05560 0.05579 0.05728 0.05854 0.06252 0.06621 0.06688 0.06764 0.06886 0.07128 0.07143 0.07270 0.07806 0.07817 0.09053 0.09446 0.09803 0.10498 0.11278 0.11688 0.11947 0.13570 0.14208 0.15765 0.15916 0.15958 0.15989 0.16000 0.16000 0.16000 0.16001 0.16002 0.16004 0.16020 0.16029 0.16060 0.16115 0.16144 0.16481 0.17525 0.21399 0.22020 0.22315 0.22978 0.23268 0.23904 0.24095 0.24787 0.25008 0.25297 0.25747 0.26350 0.27363 0.27793 0.28331 0.28771 0.29186 0.30624 0.32252 0.33370 0.33967 0.33999 0.34072 0.34082 0.34139 0.34144 0.34167 0.34185 0.34205 0.34206 0.34228 0.34235 0.34255 0.34268 0.34296 0.34308 0.34324 0.34444 0.34541 0.34607 0.34900 0.35058 0.35183 0.35197 0.35234 0.35727 0.36670 0.38825 0.42354 0.43021 0.44160 0.46045 0.46392 0.46995 0.48753 RFO step: Lambda=-1.24480036D-07. 1 2 3 0.00174203 0.00000182 0.00000000 0.00000105 0.00000010 0.00000010 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 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 D1 D2 D3 D4 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2.11604 2.67587 2.67995 2.67091 2.07419 2.66653 2.06995 2.67921 2.07355 2.68335 2.07405 2.87179 2.09327 2.08689 2.08752 1.98798 1.94275 1.92360 1.76099 1.78045 2.04126 1.86769 1.99305 1.99272 1.62364 1.98312 2.01037 1.99213 1.98918 1.86362 1.79433 1.78986 2.01008 1.86719 1.98822 1.99198 1.97864 1.97411 1.91631 1.79934 1.88022 1.90991 1.81691 1.92588 1.93189 1.94958 1.95527 1.88456 1.80572 1.95430 1.93872 1.95334 1.92820 1.88392 1.79216 1.94642 1.94379 1.95026 1.95759 1.87478 1.94805 1.94014 1.94885 1.86282 1.87483 1.88524 1.92800 1.98034 1.92247 1.87767 1.87247 1.87889 1.91695 1.98598 1.93133 1.87371 1.87112 1.88034 1.95606 1.87140 1.96705 1.91276 1.90424 1.84852 2.10900 2.10931 2.06458 2.11009 2.08597 2.08712 2.10643 2.06869 2.10806 2.11253 2.08688 2.08376 2.11627 2.08594 2.08097 2.05643 2.11392 2.11264 1.94003 1.94650 1.94590 1.87239 1.87042 1.88501 2.96704 -1.27556 0.86328 0.77924 2.81983 -1.32451 3.11948 1.01980 -1.00753 -0.96579 -3.06546 1.19039 -0.98675 -3.04700 1.07841 0.93688 -1.12337 3.00204 3.12386 1.06361 -1.09417 2.80980 0.66921 -1.34933 0.95464 -1.18595 3.07870 -1.26835 2.87425 0.85571 -0.57347 -2.66764 1.53048 1.26783 -0.82633 -2.91140 -2.79217 1.39686 -0.68821 -3.09750 -1.01983 1.08684 1.13578 -3.06974 -0.96307 -1.02124 1.05643 -3.12009 0.95685 -0.97950 3.12953 3.00956 1.07320 -1.10096 -1.12590 -3.06226 1.04677 -1.30570 0.80436 2.91199 -3.13870 -1.02863 1.07899 0.93002 3.04008 -1.13547 -3.12898 -1.02817 1.09178 -1.28170 0.81910 2.93906 0.93452 3.03532 -1.12791 -0.57786 1.52866 -2.64679 1.30020 -2.87647 -0.76873 -2.76484 -0.65832 1.44941 0.66094 -1.42988 2.75912 -1.22028 2.97210 0.87791 2.84699 0.75618 -1.33801 -2.20529 1.97073 -0.12908 -0.06167 -2.16883 2.01453 1.93550 -0.17166 -2.27148 -0.04592 2.04222 -2.13453 2.03215 -2.16289 -0.05646 -2.13410 -0.04596 2.06047 2.43920 -0.72902 -1.76853 1.34643 0.24816 -2.92006 3.10526 -0.03207 -0.01037 3.13548 -3.10847 0.03703 0.00716 -3.13052 0.00905 -3.13696 -3.13680 0.00037 -0.00255 3.13574 3.13504 -0.00985 -0.00414 3.11652 -3.14132 -0.02066 0.00093 -3.11974 -3.13737 0.02515 -1.62419 0.46448 2.57323 1.49579 -2.69873 -0.58998 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000013 0.009719 0.001742 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.076632e-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 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 19 5 12 37 3 5 6 9 4 10 11 7 8 20 7 21 8 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 13 38 39 14 15 16 40 17 41 18 42 18 43 19 44 45 46 1.482 1.4821 1.0312 1.5901 1.5704 1.5666 1.5331 1.5722 1.5485 1.5504 1.5603 1.5564 1.1042 1.5735 1.1185 1.5699 1.1029 1.1054 1.1047 1.1049 1.105 1.1046 1.1079 1.1062 1.1068 1.1067 1.1023 1.1068 1.1068 1.102 1.107 1.5234 1.1092 1.1197 1.4161 1.4181 1.4134 1.0976 1.411 1.0954 1.4178 1.0973 1.42 1.0975 1.5197 1.1077 1.1043 1.1046 -DE/DX = -0.0001|-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 = 0.0001|-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 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 5 5 12 3 3 3 5 5 6 2 2 2 4 4 10 3 3 3 7 7 8 1 1 1 2 2 7 2 2 2 8 8 22 4 4 4 5 5 24 4 4 4 6 6 26 2 2 2 28 28 29 3 3 3 31 31 32 3 3 3 34 34 35 1 1 1 13 13 38 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 18 18 18 44 44 45 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 12 37 37 5 6 9 6 9 9 4 10 11 10 11 11 7 8 20 8 20 20 2 7 21 7 21 21 8 22 23 22 23 23 5 24 25 24 25 25 6 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 13 38 39 38 39 39 14 15 15 16 40 40 17 41 41 18 42 42 18 43 43 17 19 19 44 45 46 45 46 46 113.9276 111.3196 110.2254 100.8941 102.0074 116.953 107.0179 114.1836 114.1869 93.0288 113.6135 115.1888 114.1478 113.9679 106.7803 102.8054 102.5551 115.1677 106.9868 113.9127 114.1323 113.3694 113.1093 109.796 103.0961 107.7235 109.4318 104.0999 110.3409 110.6885 111.6937 112.0281 107.9924 103.4596 111.9724 111.0853 111.9212 110.4726 107.9391 102.6862 111.5168 111.3694 111.7453 112.1638 107.4151 111.6165 111.1645 111.6542 106.7274 107.4238 108.0195 110.4619 113.4612 110.1523 107.5893 107.2826 107.6541 109.8286 113.7828 110.6578 107.3627 107.2076 107.7374 112.0715 107.2243 112.7085 109.6006 109.0968 105.9099 120.8344 120.8646 118.2845 120.9034 119.5142 119.5819 120.6943 118.526 120.7793 121.0375 119.5715 119.3905 121.2565 119.5162 119.227 117.8212 121.1213 121.0464 111.1517 111.528 111.4924 107.2758 107.1664 108.0096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 12 12 12 37 37 37 5 5 5 37 37 37 5 5 5 6 6 6 9 9 9 3 3 3 6 6 6 9 9 9 3 3 3 5 5 5 9 9 9 3 3 3 5 5 5 6 6 6 2 2 2 10 10 10 11 11 11 2 2 2 4 4 4 11 11 11 2 2 2 4 4 4 10 10 10 3 3 3 8 8 8 20 20 20 3 3 3 7 7 7 20 20 20 1 1 1 2 2 2 21 21 21 2 2 2 22 22 22 23 23 23 1 1 38 38 39 39 12 12 15 15 12 12 14 14 13 13 40 40 13 13 41 41 14 14 42 42 15 15 43 43 16 16 16 17 17 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 5 5 5 5 5 5 12 12 12 12 12 12 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 2 7 21 2 7 21 13 38 39 13 38 39 4 10 11 4 10 11 4 10 11 1 7 21 1 7 21 1 7 21 8 22 23 8 22 23 8 22 23 28 29 30 28 29 30 28 29 30 7 8 20 7 8 20 7 8 20 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 5 24 25 5 24 25 5 24 25 6 26 27 6 26 27 6 26 27 4 24 25 4 24 25 4 24 25 4 26 27 4 26 27 4 26 27 14 15 14 15 14 15 16 40 16 40 17 41 17 41 18 42 18 42 18 43 18 43 17 19 17 19 16 19 16 19 44 45 46 44 45 169.9978 -73.0815 49.4677 44.6052 161.526 -75.9248 178.6779 58.367 -57.7911 -55.3516 -175.6624 68.1795 -56.5309 -174.5804 61.791 53.6902 -64.3592 172.0121 179.0055 60.956 -62.6726 160.9747 38.3251 -77.3289 54.6867 -67.9629 176.3831 -72.6968 164.6536 48.9996 -32.8831 -152.8561 87.6625 72.6128 -47.3602 -166.8416 -160.0057 80.0213 -39.4601 -177.5457 -58.5069 62.1979 65.0172 -175.944 -55.2392 -58.5834 60.4555 -178.8398 54.8379 -56.1127 179.3155 172.4391 61.4886 -63.0832 -64.4986 -175.4492 59.979 -74.7155 46.1851 166.9445 -179.7376 -58.837 61.9224 53.3804 174.281 -64.9596 -179.1948 -58.8253 62.6384 -73.3527 47.0168 168.4805 53.6362 174.0057 -64.5306 -33.1301 87.5673 -151.6669 74.4793 -164.8233 -44.0575 -158.4295 -37.7321 83.0337 37.8438 -81.9543 158.0639 -69.942 170.2598 50.2781 163.0965 43.2983 -76.6834 -126.3341 112.9338 -7.3734 -3.5109 -124.2429 115.4499 110.9141 -9.818 -130.1252 -2.6003 117.0391 -122.2698 116.4545 -123.906 -3.2149 -122.242 -2.6025 118.0886 139.6258 -41.8785 -101.4552 77.0405 14.0898 -167.4145 177.9502 -1.8001 -0.5835 179.6662 -178.1296 2.0789 0.4036 -179.3879 0.516 -179.7291 -179.7339 0.021 -0.1521 179.6633 179.6346 -0.55 -0.2464 178.5549 -180.0017 -1.2004 0.067 -178.7352 -179.7489 1.4489 -92.8235 26.8415 147.6738 85.9391 -154.396 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.19929999999988 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5.582165 5.338108 6.232382 5.866358 4.573786 4.994302 0.000000 2.097735 4.201552 4.934273 4.297886 2.695894 4.598905 2.787852 4.706624 5.099150 6.418067 5.226908 1.109184 2.164432 3.153781 2.980495 4.389479 4.264447 4.863944 6.358165 4.969070 2.946911 4.184068 5.667813 2.927529 2.402207 5.802510 4.416552 5.025071 6.129152 5.231923 6.993343 6.678904 6.992449 6.018987 4.497707 5.827436 2.966309 0.000000 2.175268 4.189917 5.130173 5.034662 2.781677 4.997863 3.624871 5.543622 4.566783 6.597937 5.151588 1.119745 2.165823 2.635066 3.459150 4.044073 4.619610 4.880382 6.372259 5.844192 2.494263 4.624441 5.937055 3.686272 3.709606 6.629817 5.541279 4.363601 5.671057 4.423600 6.905274 6.966943 7.309745 6.097286 4.389622 5.430057 2.533179 1.779058 0.000000 4.025538 6.352723 7.452613 7.284827 5.048164 6.938963 5.845987 7.580688 6.519428 8.878432 7.513837 2.760526 2.177494 1.097611 3.430463 2.175800 3.907203 3.452836 4.733313 8.092702 4.840168 6.303555 7.811709 5.913425 5.663723 8.676139 7.389454 6.017534 7.594804 6.394738 9.151179 9.147510 9.641067 8.465198 6.735610 7.711970 4.064837 3.329076 2.378253 0.000000 2.671362 4.773368 5.971245 5.303997 3.985580 4.289536 4.373787 4.745846 5.481249 7.084741 6.892416 2.744871 2.166715 3.421300 1.095393 3.909584 2.184676 3.461079 4.742875 6.152686 4.765745 3.304533 5.085627 5.133337 3.678734 5.692159 4.172485 4.969420 6.289622 6.090830 7.693492 6.870366 7.844040 7.761612 6.556333 7.395872 2.912826 3.013957 3.804432 4.329795 0.000000 5.821643 8.277700 9.536754 9.254576 7.110784 8.542084 7.877578 9.245802 8.384039 10.882012 9.810122 4.731072 3.449704 2.175417 3.911470 1.097283 3.428086 2.177427 2.763456 10.093554 7.113975 7.687008 9.321087 8.096651 7.472825 10.305837 8.878127 7.665927 9.382156 8.426855 11.187076 10.976438 11.704095 10.785807 9.105850 10.012183 5.699104 5.248450 4.720116 2.496760 5.006794 0.000000 4.990776 7.147448 8.440381 7.800873 6.410482 6.581012 6.866007 7.115970 7.614763 9.485409 9.354728 4.730572 3.447864 3.907143 2.172921 3.426877 1.097544 2.177807 2.761284 8.625646 7.074994 5.507646 7.198208 7.556269 6.115108 7.964582 6.456884 6.882785 8.370302 8.209815 10.040295 9.174030 10.284567 10.255016 8.986379 9.783228 4.951931 5.062761 5.586515 5.004731 2.512365 4.338518 0.000000 6.948737 9.219792 10.658360 10.305724 8.424210 8.981725 9.211920 9.797681 9.277034 11.759757 11.339922 6.392005 4.890212 4.373012 4.339470 3.114163 3.066071 2.179744 1.107725 11.217250 8.779085 7.930636 9.526874 9.759988 8.643233 10.706028 9.306193 8.360292 10.071934 9.648940 12.109804 11.548430 12.664435 12.347075 10.872700 11.553591 6.624297 6.977150 6.812208 5.210135 5.168330 3.239573 3.154304 0.000000 7.291899 9.755399 11.073453 10.599122 8.715923 9.650138 9.337313 10.286058 9.962813 12.321161 11.603795 6.405977 4.910818 4.111284 4.624421 2.714189 3.442425 2.181877 1.104332 11.421040 8.971192 8.647509 10.348736 9.713391 8.714748 11.265041 9.727550 9.155384 10.869044 10.222946 12.729335 12.225551 13.148855 12.563935 10.989666 11.895582 7.167530 6.800792 6.729386 4.805882 5.583436 2.499953 3.771841 1.781339 0.000000 7.045941 9.401494 10.713654 10.106134 8.499005 9.016060 8.996493 9.568868 9.740552 11.855387 11.458057 6.404671 4.909809 4.607760 4.126955 3.420313 2.740555 2.181664 1.104636 10.907629 8.968952 7.955823 9.654992 9.519977 8.253383 10.461597 8.904548 8.938055 10.563259 10.184095 12.355352 11.619964 12.663880 12.385411 10.953297 11.835154 6.961903 6.725703 6.999306 5.552536 4.843438 3.740100 2.546313 1.780331 1.787201 0.000000 1.0399693 0.1480555 0.1441703 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= 238 238 238 238 238 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 14196 NPrTT= 70605 LenC2= 12410 LenP2D= 39458. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 8.13D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 238 238 238 238 238 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -755.326877939599 -755.464938976620 -0.138061037021 -755.772252957463 -0.307313980843 -755.779582680979 -0.007329723516 -755.783731937501 -0.004149256522 -755.783946019722 -0.000214082221 -755.783972512135 -0.000026492413 -755.783975060730 -0.000002548595 -755.784349218717 -0.000374157987 -755.784350631854 -0.000001413137 -755.784350462781 0.000000169073 -755.784350718316 -0.000000255535 -755.784350725563 -0.000000007247 -755.784350726518 -0.000000000955 -755.784350726565 -0.000000000047 -755.784350726612 -0.000000000046 -755.784350727 16 7.528136725369e+02 -4.688049284839e+03 1.712676784134e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274601. IVT= 200666 IEndB= 200666 NGot= 4160749568 MDV= 3713827908 LenX= 3713827908 LenY= 3713767931 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.18731402e-02 2.97248472e-01 -1.06486872e-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 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 0.008644696 -0.014579182 0.007512958 -0.006240991 0.010174192 0.015802655 0.004106677 -0.001643860 -0.005709267 0.000512041 -0.011466895 -0.008676207 0.007803312 -0.006462802 0.005313835 -0.003612232 0.002355025 0.002255363 0.010885113 -0.003045994 -0.007128131 0.004894609 -0.007878430 -0.001127732 -0.000210168 0.001848952 -0.001568768 -0.003647032 0.000375646 0.002258803 -0.001168212 -0.001170083 -0.000399471 -0.014683525 0.002781584 -0.000889991 0.016077377 0.002784930 -0.012168827 -0.004349530 0.009166348 0.002766930 -0.003425904 -0.011205854 0.002378828 0.001291647 0.010035605 0.000940099 0.004647267 -0.009639364 -0.000914577 -0.013993741 -0.000501395 0.002547997 -0.009293297 -0.000880383 -0.000404494 0.005345690 -0.003603358 -0.005197870 0.006983486 0.011518541 -0.007158952 -0.006609175 0.003941667 -0.001259720 0.003922878 0.004283118 0.005257364 0.001033207 0.000554402 -0.006711648 -0.005501278 -0.001922951 0.002626186 0.005141239 -0.004830342 0.001059500 -0.003376501 -0.004096792 -0.003860136 -0.006103347 0.001467918 0.004842073 0.004608127 -0.000157879 0.005262018 0.000787475 0.007484043 -0.004076956 0.002805353 0.006508766 0.001628685 -0.003156091 -0.005026637 0.005087058 0.004359572 -0.001459459 -0.004802653 0.006139456 -0.002358300 -0.001923823 -0.007044318 0.000550463 -0.003502222 0.002617365 0.005832246 0.003284287 -0.006659642 0.004156273 0.008637688 0.007686260 -0.004936810 0.001073956 0.000249865 0.011172974 -0.010450544 0.004227690 0.005736935 -0.002851114 0.005566189 -0.003550381 -0.001920834 -0.005619045 0.004129934 0.001481044 -0.004662354 -0.005127426 0.001089714 -0.003849720 -0.000639953 0.007941522 -0.004096647 0.005059997 0.000992700 -0.003033840 -0.005735028 0.000662676 0.016077377 0.005883876 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -755.801797107085 -755.801946092186 -0.000148985101 -755.801946478840 -0.000000386653 -755.802247168042 -0.000300689202 -755.802247946796 -0.000000778754 -755.802247909434 0.000000037362 -755.802248334640 -0.000000425206 -755.802248359672 -0.000000025032 -755.802248360508 -0.000000000837 -755.802248360669 -0.000000000161 -755.802248360673 -0.000000000005 -755.802248361 11 7.516244423797e+02 -4.643684072788e+03 1.691218489922e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274601. IVT= 200666 IEndB= 200666 NGot= 4160749568 MDV= 3713827908 LenX= 3713827908 LenY= 3713767931 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.974041 -9.917368 -9.914999 -9.908037 -9.903519 -9.901491 -9.899598 -9.896787 -9.895837 -9.894607 -9.891945 -9.888348 -9.887725 -9.879254 -9.878998 -9.877840 -9.875370 -9.874296 -9.874143 -0.824073 -0.780674 -0.766221 -0.700776 -0.676540 -0.673233 -0.664023 -0.656283 -0.628943 -0.600400 -0.591504 -0.571435 -0.557207 -0.540061 -0.523184 -0.508100 -0.464216 -0.458470 -0.437996 -0.427964 -0.418582 -0.415403 -0.409729 -0.394267 -0.385410 -0.372944 -0.369625 -0.365208 -0.361358 -0.357492 -0.353207 -0.343021 -0.338752 -0.338156 -0.329889 -0.325395 -0.325115 -0.319525 -0.308092 -0.297041 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.15938 0.83087 0.83047 0.82019 0.90095 1.20335 0.93193 0.11867 0.43986 0.14171 1.17441 0.81385 0.71629 0.56460 0.84209 0.86226 0.85183 0.00405 -0.05656 -0.05324 1.17443 0.81395 0.72037 0.50345 0.85119 0.84917 0.84645 -0.07479 -0.01928 -0.02704 1.17439 0.81403 0.72279 0.60131 0.86218 0.85777 0.87381 0.13196 0.05999 0.10923 1.17440 0.81401 0.72521 0.59817 0.79650 0.90326 0.87031 -0.04456 0.21945 0.04989 1.17430 0.81415 0.71880 0.65420 0.93059 0.83658 0.88470 0.24335 0.09129 0.18988 1.17431 0.81414 0.72236 0.63953 0.88024 0.87996 0.89155 0.15462 0.16221 0.20523 1.17432 0.81418 0.72302 0.63432 0.90708 0.88375 0.85529 0.21696 0.16011 0.11116 1.17422 0.81425 0.72120 0.73759 0.91510 0.89621 0.90623 0.24101 0.20199 0.21943 1.17424 0.81422 0.72178 0.72890 0.88509 0.91824 0.90622 0.19073 0.23794 0.22121 1.17424 0.81424 0.72187 0.72741 0.91677 0.89216 0.90037 0.24207 0.19226 0.21287 1.17429 0.81414 0.72740 0.68902 0.84454 0.93388 0.86684 0.05799 0.25017 0.14149 1.17440 0.81398 0.75414 0.41629 0.89589 0.87736 0.80828 -0.12611 -0.14874 0.09987 1.17440 0.81404 0.75097 0.55146 0.91278 0.88823 0.80989 0.09201 0.20832 0.24620 1.17439 0.81399 0.75142 0.55662 0.92922 0.88019 0.80219 0.12159 0.16414 0.18830 1.17440 0.81405 0.75099 0.54637 0.91962 0.87975 0.81024 0.16443 0.13902 0.19137 1.17440 0.81404 0.75045 0.55125 0.91118 0.88732 0.81183 0.04477 0.19166 0.24232 1.17443 0.81407 0.75797 0.39109 0.89396 0.87391 0.80039 -0.12784 -0.11208 0.09973 1.17420 0.81432 0.72360 0.72869 0.87906 0.92858 0.92138 0.16338 0.24532 0.23051 0.51916 0.24404 0.51876 0.25577 0.51289 0.25176 0.51698 0.26357 0.51765 0.25281 0.51303 0.27565 0.51771 0.25417 0.51600 0.28049 0.51098 0.28337 0.51082 0.26237 0.51091 0.27480 0.51119 0.27920 0.51480 0.24727 0.51052 0.27652 0.51054 0.27805 0.51577 0.24683 0.51085 0.27728 0.50585 0.24954 0.51395 0.25727 0.51367 0.29286 0.51668 0.25343 0.51294 0.22360 0.51670 0.25688 0.51655 0.25738 0.50719 0.25924 0.51049 0.26651 0.50995 0.26599 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 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 -0.377383 0.280426 0.362098 -0.207454 -0.106658 -0.537841 -0.524145 -0.480198 -0.827225 -0.798563 -0.794267 -0.499766 0.434638 -0.448301 -0.382043 -0.390251 -0.379223 0.434358 -0.809038 0.236800 0.225475 0.235350 0.219452 0.229539 0.211321 0.228125 0.203510 0.205654 0.226808 0.214292 0.209609 0.237927 0.212966 0.211407 0.237406 0.211872 0.244606 0.228777 0.193471 0.229889 0.263455 0.226426 0.226075 0.233573 0.222997 0.224054 0.00000 6.09612470e-02 3.20284369e-01 2.78566444e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1549 0.8141 0.0708 0.8317 -109.4265 -115.2086 -117.2670 -0.3460 -2.2915 -2.4840 4.5408 -1.2412 -3.2996 -0.3460 -2.2915 -2.4840 -92.0948 -8.9565 -2.5430 -20.7364 -0.5741 12.9287 -6.1404 -2.3298 -2.4906 13.4271 -8641.2812 -911.0120 -811.2160 9.1768 -59.7344 68.4464 44.1040 27.0366 61.1211 -1634.0744 -1664.8945 -286.4418 -24.4712 19.6297 14.5074 0 -755.8022484 9.462E-9 2.788E-5 3.3760039,-0.922834,-2.4531699,-0.2572608,-1.7036716,-1.8468033 C01 [X(C18H27N1)] 0.0609612 0.3202844 0.0278566 @ 0.000058136 -0.000046360 -0.000001582 -0.000070920 -0.000021357 -0.000080492 0.000012341 0.000018793 0.000017933 -0.000003452 -0.000017094 -0.000001329 -0.000047067 0.000016305 0.000067921 -0.000017344 0.000029676 -0.000028672 0.000012201 -0.000029607 0.000005651 0.000031102 0.000007999 0.000027137 -0.000002306 0.000021280 0.000021590 0.000001886 0.000020136 -0.000027276 0.000004152 -0.000014086 -0.000008546 0.000030118 -0.000038460 0.000007130 -0.000070479 0.000113246 -0.000044521 0.000068429 -0.000063577 -0.000001297 -0.000021850 -0.000097316 0.000043726 -0.000014529 -0.000072044 -0.000009428 0.000040339 0.000012236 0.000034590 0.000004113 0.000035773 -0.000033528 -0.000002921 0.000012579 0.000027271 0.000009087 -0.000006060 0.000011088 0.000009127 0.000012568 -0.000030326 -0.000010716 0.000027192 0.000014705 0.000012752 0.000028739 0.000034062 -0.000010025 -0.000007404 0.000001493 0.000001621 -0.000027402 0.000007576 0.000000033 0.000010493 0.000031071 -0.000009962 0.000002525 0.000012152 -0.000002090 0.000015610 -0.000016161 0.000008012 0.000020831 -0.000020811 -0.000005570 0.000027657 -0.000023124 0.000004683 0.000017487 -0.000002892 0.000003122 0.000016122 0.000017259 0.000002164 0.000007198 -0.000001282 0.000006714 -0.000002760 -0.000014275 -0.000001106 -0.000007312 -0.000025520 -0.000004474 0.000009448 -0.000010479 -0.000011877 0.000003903 0.000003148 -0.000022818 -0.000038179 0.000011870 -0.000000970 0.000029767 -0.000038555 -0.000011282 -0.000003202 -0.000015167 0.000013235 0.000016944 0.000025214 0.000000113 -0.000005962 -0.000009735 0.000001423 -0.000003791 0.000018783 0.000007108 -0.000018179 0.000008067 0.000001692 0.000011395 0.000000889 -0.000001947 -0.000025748 -0.000005328 230.19929999999988 AuxInfo=1/0/N:19,10,11,9,16,17,14,15,8,6,7,12,18,13,4,5,3,2,1/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,13.3,14.3/rA:46NCCCCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s2;s4s5;s4s6;s2;s3;s3;s1;s12;s13;s13;s14;s15;s16s17;s18;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s12;s12;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000032570 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C18H27N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 230.19929999999988 0 1 AuxInfo=1/0/N:19,10,11,9,16,17,14,15,8,6,7,12,18,13,4,5,3,2,1/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,13.3,14.3/rA:46NCCCCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s2;s4s5;s4s6;s2;s3;s3;s1;s12;s13;s13;s14;s15;s16s17;s18;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s12;s12;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22480.inp" -scrdir="/scratch/" chk=000032570-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000032570 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000319 0.000075 0.087502 0.025559 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.173208e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1445.0388933105 244 564 244 71 71 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.19929999999988 AuxInfo=1/0/N:19,10,11,9,16,17,14,15,8,6,7,12,18,13,4,5,3,2,1/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,13.3,14.3/rA:46NCCCCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s2;s4s5;s4s6;s2;s3;s3;s1;s12;s13;s13;s14;s15;s16s17;s18;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s12;s12;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.551226 0.000000 3.788251 1.590125 0.000000 3.599126 2.294442 1.572189 0.000000 1.481973 1.570420 2.436928 2.460381 0.000000 2.930229 1.566645 2.453443 2.441373 2.522044 0.000000 2.550016 2.462094 2.448238 1.560338 1.573495 2.925832 0.000000 3.646359 2.473352 2.440889 1.556388 3.001474 1.569948 2.505189 0.000000 3.230854 1.533111 2.662493 3.772358 2.605623 2.602487 3.868687 3.862478 0.000000 5.096629 2.626582 1.548488 2.619442 3.877331 2.985381 3.883830 2.954155 3.230899 0.000000 4.434619 2.651522 1.550363 2.618341 2.964295 3.899934 2.992886 3.880569 3.278365 2.487493 0.000000 1.482103 3.883621 4.910225 4.569746 2.484862 4.363237 3.175252 4.840385 4.494758 6.345211 5.244475 0.000000 2.492840 5.038373 6.235916 5.835894 3.834591 5.225839 4.521419 5.811457 5.490581 7.583437 6.705879 1.523412 0.000000 3.712691 6.193186 7.389957 7.099438 4.956008 6.536933 5.714948 7.183235 6.446069 8.768443 7.674188 2.556864 1.416086 0.000000 2.960161 5.347825 6.601378 6.042640 4.389650 5.110746 4.930561 5.663297 5.888519 7.807454 7.349728 2.558999 1.418128 2.433012 0.000000 4.878222 7.368786 8.640400 8.297339 6.225748 7.535357 6.960247 8.213471 7.568542 9.964873 9.022929 3.859455 2.461471 1.413385 2.814230 0.000000 4.329603 6.670841 7.973696 7.411483 5.781912 6.335577 6.330038 6.922075 7.095731 9.128064 8.745583 3.857438 2.458654 2.809628 1.411033 2.430166 0.000000 5.152804 7.599254 8.921705 8.458376 6.598864 7.471929 7.248234 8.124285 7.877001 10.149503 9.524244 4.394768 2.871716 2.464600 2.467099 1.417806 1.419971 0.000000 6.628249 9.023892 10.379097 9.901374 8.088762 8.802231 8.729816 9.470174 9.241797 11.559749 11.023547 5.914392 4.391223 3.860775 3.861287 2.558665 2.559584 1.519665 0.000000 4.595557 3.348567 2.273247 1.104221 3.445358 3.442339 2.247386 2.246536 4.768467 2.978888 2.954041 5.410909 6.696606 7.941038 6.903939 9.146627 8.260846 9.312872 10.751189 0.000000 2.137791 2.187881 2.781012 3.144634 1.118534 3.489897 2.213156 3.982929 2.753616 4.239364 2.700404 2.674085 4.117402 4.992373 4.963000 6.349128 6.322477 6.943184 8.447829 3.986810 0.000000 2.451311 2.207241 3.398976 3.181467 2.650823 1.102879 3.214501 2.227360 3.028346 4.079612 4.728873 3.846861 4.443825 5.773094 4.149888 6.654801 5.306065 6.479733 7.766534 4.195874 3.684983 0.000000 3.877463 2.213550 2.931208 3.229146 3.491312 1.105369 3.966789 2.233454 2.734197 2.900288 4.395847 5.347313 6.116802 7.392110 5.916061 8.323640 7.043083 8.192333 9.451794 4.113524 4.344793 1.786424 0.000000 3.254119 3.261569 2.942596 2.223720 2.234761 3.973075 1.104710 3.479308 4.524323 4.398659 2.926328 3.490418 4.924869 5.954848 5.543355 7.264766 6.929485 7.711948 9.210727 2.509037 2.364930 4.298205 4.974649 0.000000 2.567223 3.183518 3.393327 2.212698 2.216518 3.194573 1.104934 2.625499 4.596651 4.709371 4.089926 2.993972 4.107482 5.374915 4.307578 6.507290 5.656477 6.651769 8.090320 2.759623 3.005014 3.184874 4.278401 1.786950 0.000000 4.713884 3.217803 2.876790 2.214700 4.014855 2.229607 3.485951 1.104992 4.440703 2.806293 4.329590 5.941854 6.885152 8.264224 6.657815 9.263420 7.862623 9.109727 10.412690 2.527359 4.929786 2.995790 2.394360 4.355251 3.639850 0.000000 3.673190 3.259408 3.410929 2.212520 3.372393 2.234550 2.674680 1.104568 4.664524 4.049496 4.738776 4.684122 5.480590 6.885230 5.157340 7.817759 6.348218 7.610094 8.906715 2.721346 4.428460 2.395015 2.974788 3.643840 2.318518 1.780919 0.000000 3.009215 2.197550 3.615664 4.480338 2.923500 2.870744 4.352602 4.330176 1.107872 4.221632 4.292847 4.240695 4.970259 5.858732 5.287767 6.862435 6.377635 7.111745 8.410335 5.545321 3.148868 2.896409 2.983583 5.084026 4.887393 4.982068 4.956660 0.000000 4.228508 2.190563 2.930034 4.184939 3.563625 2.877486 4.629752 4.111020 1.106151 2.924824 3.642572 5.557843 6.505406 7.486156 6.782055 8.556842 7.944354 8.783118 10.100001 5.090882 3.769064 3.474229 2.579566 5.314854 5.367254 4.427304 5.028259 1.776620 0.000000 3.609409 2.197215 2.965596 4.215637 2.848090 3.565702 4.141593 4.646251 1.106811 3.646912 3.019291 4.620692 5.719615 6.508542 6.353061 7.707847 7.572755 8.203208 9.595591 5.124313 2.537409 3.991854 3.792877 4.551608 4.996141 5.258724 5.453313 1.785148 1.790545 0.000000 5.541487 3.003047 2.195632 3.571715 4.337323 3.621850 4.639739 3.931984 3.069164 1.106709 2.668485 6.789082 8.022418 9.116045 8.335247 10.321935 9.636236 10.579653 11.982880 3.984911 4.497179 4.660666 3.376140 5.082488 5.545121 3.827591 5.034239 4.101889 2.532450 3.301947 0.000000 5.206025 2.827063 2.229824 2.915293 4.211153 2.604054 4.245333 2.638455 3.423842 1.102331 3.484508 6.566097 7.657137 8.910617 7.684698 10.011741 8.935783 10.046155 11.393964 3.349254 4.788800 3.678597 2.208856 4.958617 4.878867 2.232228 3.705741 4.234716 2.968574 4.110601 1.782488 0.000000 5.910252 3.569320 2.191740 2.890453 4.612537 3.857923 4.289150 3.417119 4.291417 1.106796 2.762119 7.063968 8.361210 9.558449 8.595408 10.783926 9.938019 10.979001 12.405432 2.822174 4.926762 4.951644 3.825839 4.633303 5.098272 3.073861 4.434500 5.303535 4.006282 4.598041 1.782584 1.783296 0.000000 5.411921 3.594953 2.189210 2.977796 3.930028 4.636911 3.607971 4.316898 4.282209 2.661188 1.106765 6.171977 7.653854 8.638275 8.268958 9.995506 9.675375 10.486278 11.990590 2.904242 3.717159 5.547475 5.061791 3.384224 4.652475 4.565968 5.169630 5.331717 4.485669 4.049243 2.893449 3.723356 2.470653 0.000000 4.071438 2.953360 2.235211 2.835563 2.656191 4.271303 2.628333 4.223581 3.654791 3.485882 1.102047 4.598810 6.108730 6.982958 6.896888 8.367675 8.292938 8.972482 10.488159 3.175202 2.135190 4.912897 4.966873 2.249611 3.707172 4.869620 4.893690 4.516562 4.277432 3.269743 3.732824 4.399523 3.755709 1.779721 0.000000 4.822094 2.936903 2.199973 3.564677 3.451736 4.325630 3.881272 4.628943 3.007243 2.766284 1.106962 5.661280 7.072984 7.940415 7.780178 9.280594 9.140348 9.842967 11.323896 4.001373 2.999855 5.136248 4.648788 3.863616 4.975034 5.034836 5.554785 4.045681 3.249781 2.482451 2.482893 3.762161 3.189580 1.781903 1.784149 0.000000 1.031166 2.679266 4.151657 4.263425 2.090630 3.065929 3.431804 4.148026 2.862327 5.299564 4.818182 2.077652 2.681257 3.735569 3.083940 4.794568 4.302058 5.051225 6.463858 5.325682 2.556746 2.494433 3.798279 4.152221 3.545717 5.132255 4.288912 2.323099 3.837926 3.282527 5.582165 5.338108 6.232383 5.866358 4.573786 4.994302 0.000000 2.097735 4.201552 4.934273 4.297885 2.695894 4.598904 2.787852 4.706624 5.099150 6.418067 5.226907 1.109184 2.164432 3.153781 2.980495 4.389478 4.264446 4.863944 6.358165 4.969070 2.946911 4.184068 5.667813 2.927529 2.402207 5.802510 4.416552 5.025070 6.129152 5.231923 6.993343 6.678903 6.992449 6.018987 4.497707 5.827436 2.966310 0.000000 2.175269 4.189918 5.130174 5.034663 2.781678 4.997864 3.624872 5.543623 4.566784 6.597938 5.151588 1.119746 2.165824 2.635066 3.459150 4.044073 4.619609 4.880382 6.372260 5.844193 2.494264 4.624443 5.937056 3.686272 3.709607 6.629817 5.541279 4.363601 5.671058 4.423601 6.905274 6.966943 7.309746 6.097286 4.389622 5.430058 2.533180 1.779058 0.000000 4.025539 6.352723 7.452613 7.284827 5.048165 6.938963 5.845987 7.580688 6.519428 8.878433 7.513837 2.760525 2.177494 1.097611 3.430463 2.175800 3.907202 3.452835 4.733313 8.092703 4.840168 6.303555 7.811709 5.913425 5.663723 8.676139 7.389453 6.017534 7.594804 6.394739 9.151179 9.147509 9.641068 8.465198 6.735610 7.711970 4.064837 3.329075 2.378253 0.000000 2.671362 4.773368 5.971245 5.303997 3.985580 4.289536 4.373787 4.745846 5.481249 7.084742 6.892417 2.744872 2.166715 3.421300 1.095393 3.909584 2.184675 3.461079 4.742876 6.152686 4.765746 3.304533 5.085627 5.133337 3.678734 5.692159 4.172485 4.969420 6.289622 6.090830 7.693493 6.870366 7.844040 7.761612 6.556333 7.395871 2.912826 3.013958 3.804432 4.329796 0.000000 5.821643 8.277699 9.536753 9.254575 7.110784 8.542083 7.877577 9.245801 8.384039 10.882011 9.810122 4.731071 3.449703 2.175416 3.911470 1.097283 3.428086 2.177426 2.763457 10.093554 7.113975 7.687008 9.321087 8.096651 7.472825 10.305836 8.878126 7.665926 9.382156 8.426855 11.187075 10.976437 11.704095 10.785806 9.105849 10.012183 5.699103 5.248449 4.720116 2.496759 5.006794 0.000000 4.990777 7.147448 8.440381 7.800873 6.410483 6.581012 6.866007 7.115970 7.614764 9.485409 9.354728 4.730572 3.447864 3.907142 2.172921 3.426877 1.097545 2.177807 2.761284 8.625647 7.074995 5.507647 7.198209 7.556269 6.115108 7.964583 6.456884 6.882786 8.370302 8.209816 10.040296 9.174030 10.284567 10.255017 8.986379 9.783228 4.951932 5.062761 5.586515 5.004732 2.512365 4.338518 0.000000 6.948737 9.219792 10.658359 10.305723 8.424210 8.981725 9.211920 9.797680 9.277033 11.759757 11.339921 6.392004 4.890211 4.373012 4.339470 3.114163 3.066071 2.179744 1.107725 11.217250 8.779085 7.930636 9.526874 9.759987 8.643233 10.706028 9.306192 8.360292 10.071933 9.648940 12.109804 11.548429 12.664435 12.347074 10.872700 11.553591 6.624297 6.977150 6.812208 5.210134 5.168330 3.239573 3.154304 0.000000 7.291900 9.755399 11.073453 10.599122 8.715924 9.650138 9.337313 10.286059 9.962813 12.321162 11.603795 6.405977 4.910817 4.111284 4.624421 2.714189 3.442425 2.181878 1.104332 11.421041 8.971192 8.647509 10.348737 9.713392 8.714748 11.265042 9.727550 9.155384 10.869044 10.222946 12.729336 12.225551 13.148855 12.563935 10.989666 11.895582 7.167531 6.800792 6.729386 4.805882 5.583437 2.499954 3.771841 1.781339 0.000000 7.045942 9.401494 10.713654 10.106134 8.499005 9.016060 8.996493 9.568868 9.740552 11.855387 11.458057 6.404671 4.909809 4.607760 4.126955 3.420314 2.740555 2.181665 1.104635 10.907629 8.968952 7.955823 9.654992 9.519977 8.253383 10.461597 8.904548 8.938055 10.563258 10.184095 12.355352 11.619964 12.663880 12.385411 10.953297 11.835154 6.961903 6.725703 6.999306 5.552536 4.843438 3.740100 2.546313 1.780331 1.787201 0.000000 C18H27N 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 0 230.19929999999988 AuxInfo=1/0/N:19,10,11,9,16,17,14,15,8,6,7,12,18,13,4,5,3,2,1/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,13.3,14.3/rA:46NCCCCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s2;s4s5;s4s6;s2;s3;s3;s1;s12;s13;s13;s14;s15;s16s17;s18;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s12;s12;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0399693 0.1480555 0.1441703 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= 14196 NPrTT= 70605 LenC2= 12410 LenP2D= 39458. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 8.13D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 238 238 238 238 238 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -755.382382116340 -755.510023718619 -0.127641602279 -755.792628750909 -0.282605032290 -755.797809008528 -0.005180257619 -755.802181184857 -0.004372176329 -755.802501443357 -0.000320258500 -755.802527476091 -0.000026032734 -755.802177193745 0.000350282347 -755.802177634798 -0.000000441053 -755.802177789530 -0.000000154732 -755.802178065151 -0.000000275621 -755.802178089941 -0.000000024789 -755.802178090728 -0.000000000787 -755.802178090796 -0.000000000068 -755.802178090803 -0.000000000007 -755.802178091 15 7.516247208729e+02 -4.643684461071e+03 1.691218668797e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454275013. IVT= 201078 IEndB= 201078 NGot= 4160749568 MDV= 3713827496 LenX= 3713827496 LenY= 3713767519 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 4160748860 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454087321. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 2.99D+02 9.39D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 6.93D+01 2.09D+00. 138 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 1.78D-01 5.10D-02. 138 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 2.98D-05 6.98D-04. 62 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 3.35D-09 5.95D-06. 3 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 2.40D-13 3.98D-08. 2 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 3.07D-16 1.79D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 619 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.033 5.145 183.462 9.112 -0.288 145.739 377.025 6.622 348.563 22.491 -0.391 243.625 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2981.600S 2017-04-30T21:21:13.000+02:00 -13.97403 -9.91737 -9.91500 -9.90804 -9.90351 -9.90148 -9.89961 -9.89678 -9.89584 -9.89461 -9.89194 -9.88834 -9.88772 -9.87926 -9.87897 -9.87784 -9.87536 -9.87431 -9.87415 -0.82407 -0.78067 -0.76621 -0.70078 -0.67654 -0.67323 -0.66403 -0.65628 -0.62894 -0.60040 -0.59151 -0.57143 -0.55720 -0.54006 -0.52318 -0.50810 -0.46421 -0.45847 -0.43799 -0.42796 -0.41858 -0.41539 -0.40973 -0.39427 -0.38541 -0.37294 -0.36962 -0.36521 -0.36136 -0.35750 -0.35321 -0.34302 -0.33875 -0.33816 -0.32989 -0.32540 -0.32512 -0.31953 -0.30809 -0.29704 -0.29128 -0.28880 -0.28535 -0.28149 -0.26825 -0.26514 -0.26341 -0.24214 -0.23690 -0.21700 -0.20379 -0.16366 -0.03024 -0.02716 0.06247 0.07800 0.08194 0.09182 0.09576 0.09940 0.10435 0.10963 0.11447 0.12069 0.12579 0.12953 0.13049 0.13721 0.13849 0.14400 0.14759 0.14914 0.15181 0.15886 0.16275 0.16398 0.16618 0.17031 0.17553 0.17923 0.18296 0.18610 0.18953 0.19144 0.19767 0.20005 0.20629 0.21150 0.21736 0.22219 0.22804 0.23853 0.24790 0.25110 0.25360 0.25812 0.26539 0.26906 0.27709 0.28094 0.28765 0.28917 0.29506 0.30691 0.31261 0.31827 0.32583 0.33174 0.33327 0.34330 0.34777 0.35210 0.36205 0.36517 0.36820 0.37231 0.37580 0.38201 0.38951 0.39791 0.40464 0.41255 0.41629 0.42122 0.42249 0.42406 0.42780 0.43666 0.44517 0.44747 0.45758 0.46205 0.47941 0.48191 0.48895 0.50471 0.50882 0.51234 0.52480 0.52716 0.54436 0.55072 0.56396 0.57417 0.59858 0.60989 0.62995 0.63834 0.64317 0.65349 0.66881 0.70104 0.71467 0.74273 0.75051 0.76341 0.77735 0.80589 0.84476 0.86421 0.87754 0.89714 0.91053 0.92727 0.93689 0.95297 0.96177 0.96971 0.97657 0.98560 0.99570 1.01844 1.03689 1.04651 1.05125 1.06305 1.07273 1.08583 1.08823 1.09397 1.09856 1.11640 1.12156 1.13390 1.15606 1.17252 1.17836 1.19053 1.20270 1.20740 1.21779 1.22536 1.25358 1.25984 1.27243 1.27925 1.30780 1.31514 1.34977 1.36965 1.39126 1.40817 1.47021 1.47968 1.52809 1.64892 22.34006 22.47200 22.54309 22.58448 22.59953 22.61549 22.63023 22.64714 22.65257 22.66593 22.67107 22.68068 22.69869 22.70999 22.71565 22.72360 22.73398 22.79712 31.56912 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 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 -0.377267 0.281070 0.362028 -0.207118 -0.106915 -0.538482 -0.524137 -0.480113 -0.827586 -0.798647 -0.794274 -0.499628 0.434566 -0.448386 -0.381858 -0.390279 -0.379272 0.434372 -0.808961 0.236713 0.225453 0.235441 0.219554 0.229527 0.211290 0.228123 0.203504 0.205715 0.226852 0.214363 0.209607 0.237967 0.212999 0.211376 0.237365 0.211843 0.244600 0.228749 0.193456 0.229905 0.263407 0.226433 0.226094 0.233539 0.222979 0.224033 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 N C C C C C C C C C C C C C C C C C C -0.132667 0.281070 0.362028 0.029595 0.118539 -0.083487 -0.083320 -0.048486 -0.180656 -0.138074 -0.133690 -0.077423 0.434566 -0.218481 -0.118451 -0.163846 -0.153179 0.434372 -0.128409 0.00000 -5.59566322e-02 -2.53469261e-01 1.99513266e-01 2.57032775e+02 5.14468652e+00 1.83461547e+02 9.11182439e+00 -2.87965643e-01 1.45738731e+02 -32.7989 -17.4908 -9.1562 -4.2650 0.0003 0.0005 0.0007 18.6197 25.1485 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -32.5548 14.2375 24.8216 37.6200 87.3751 99.3028 129.9703 157.5356 177.3634 190.0414 198.7101 212.9804 231.1364 251.7813 264.8471 296.4648 321.1129 336.2092 349.2417 375.9206 399.0255 407.5970 421.5996 451.2185 476.3285 489.0856 511.6081 557.2194 573.5093 586.4590 635.0688 639.6519 692.9283 720.1422 730.7466 738.9289 783.9592 812.3323 819.3792 828.6669 839.8698 855.7981 883.8693 911.4876 932.4043 941.0999 942.9488 947.0087 956.2545 970.2575 975.7252 981.3380 988.9040 993.7185 1013.8613 1031.3343 1042.5516 1046.7390 1073.5933 1083.0218 1101.1518 1116.9555 1128.9100 1143.2889 1154.4153 1168.6180 1183.7446 1197.8676 1199.5178 1209.9683 1218.5911 1221.1939 1222.7660 1233.8244 1250.0844 1266.3918 1274.2837 1294.3417 1299.7921 1302.3087 1315.5347 1333.5369 1357.5676 1377.6475 1384.2582 1384.7971 1395.7433 1396.2389 1405.4981 1442.9797 1455.7246 1459.2903 1469.5969 1471.8046 1473.0734 1473.1997 1476.7402 1481.0285 1483.0820 1486.0115 1491.0627 1499.9295 1508.7246 1584.7863 1626.2630 2849.2202 2854.2833 2962.3830 2971.7682 2972.6898 2976.4458 2979.6533 2997.6773 3001.3273 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