Gaussian 09 GINC-KIMIK2075 CBGUSER 000283908 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 256.16879999999986 0 1 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:48OOOOCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2s3s5;s2s4s6;s5;s6;s3s9;s4s10;s5;s6;s7;s8;s11;s11;s12;s12;s9;s9;s10;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29517.inp" -scrdir="/scratch/" chk=000283908.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000283908 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 (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 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 5 6 7 8 7 11 8 12 7 9 13 8 10 14 15 16 11 21 22 12 23 24 17 18 19 20 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 1.4336 1.4478 1.4567 1.4071 1.4225 1.4773 1.445 1.4674 1.5704 1.5446 1.5249 1.569 1.5391 1.518 1.5062 1.5213 1.546 1.1082 1.1005 1.5479 1.1069 1.101 1.5236 1.5234 1.525 1.5256 1.0979 1.0977 1.0959 1.0941 1.0987 1.1023 1.0923 1.1037 1.1025 1.0935 1.095 1.1026 1.096 1.0992 1.0937 1.0974 1.1025 1.0913 1.0972 1.0998 1.0934 1.0933 1.0957 1.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 5 7 7 8 1 1 1 7 7 9 1 1 1 8 8 10 2 2 2 3 3 5 2 2 2 4 4 6 5 5 5 11 11 21 6 6 6 12 12 23 3 3 3 9 9 17 4 4 4 10 10 19 5 5 5 25 25 26 6 6 6 28 28 29 7 7 7 31 31 32 8 8 8 34 34 35 11 11 11 37 37 38 11 11 11 40 40 41 12 12 12 43 43 44 12 12 12 46 46 47 1 2 3 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 6 8 11 12 7 9 13 9 13 13 8 10 14 10 14 14 3 5 15 5 15 15 4 6 16 6 16 16 11 21 22 21 22 22 12 23 24 23 24 24 9 17 18 17 18 18 10 19 20 19 20 20 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 121.5732 120.3304 110.9242 112.0116 113.6572 112.5412 101.7256 103.1239 113.3226 112.8856 112.3579 102.1135 108.2265 103.6673 114.9852 114.8025 101.8808 109.6105 109.3021 104.9402 108.0517 121.2334 107.6024 114.2633 104.1 105.3074 108.4399 116.7716 106.3831 109.8507 111.8203 111.5634 112.0496 105.2543 105.5533 110.0477 111.5091 111.5493 112.2147 106.0527 105.3939 104.1055 106.5637 113.678 113.0442 113.0448 106.1054 105.9573 105.7311 112.658 113.0884 112.5546 110.7006 111.1492 111.2695 106.5024 108.4804 108.5751 112.6886 110.3626 110.6805 107.8627 108.1822 106.8424 113.1051 110.0462 109.5915 109.9902 107.5622 106.2896 111.5448 111.7981 109.0767 109.6593 107.5171 107.0486 111.5603 110.3962 111.8026 106.3846 108.5206 107.9599 110.9659 109.8057 112.619 105.6935 108.248 109.2568 110.7705 110.5159 112.0092 107.2948 107.9832 108.0954 111.9748 111.4481 110.4507 108.5558 107.9949 106.1854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D148 D149 D150 6 6 6 5 5 5 8 8 8 7 7 7 11 11 11 7 7 7 12 12 12 8 8 8 1 1 1 9 9 9 13 13 13 1 1 1 7 7 7 13 13 13 1 1 1 7 7 7 9 9 9 1 1 1 10 10 10 14 14 14 1 1 1 8 8 8 14 14 14 1 1 1 8 8 8 10 10 10 2 2 2 3 3 3 5 5 5 2 2 2 4 4 4 6 6 6 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 3 3 3 9 9 9 18 18 18 3 3 3 9 9 9 17 17 17 4 4 4 10 10 10 20 20 20 4 4 4 10 10 10 19 19 19 1 1 1 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 5 5 5 6 6 6 7 7 7 8 8 8 7 7 7 11 11 11 8 8 8 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 7 9 13 8 10 14 3 5 15 4 6 16 2 5 15 9 17 18 2 6 16 10 19 20 2 3 15 2 3 15 2 3 15 11 21 22 11 21 22 11 21 22 25 26 27 25 26 27 25 26 27 2 4 16 2 4 16 2 4 16 12 23 24 12 23 24 12 23 24 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 3 17 18 3 17 18 3 17 18 4 19 20 4 19 20 4 19 20 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 -40.9953 75.7626 -163.161 35.812 146.2741 -92.2335 -159.1462 -48.3752 86.6991 -71.0668 45.4722 173.9819 84.3474 -29.927 -160.5754 17.729 137.6415 -102.6339 140.858 18.5946 -107.1053 -2.7174 -122.6908 117.6394 42.8268 151.5664 -85.9614 -79.3058 29.4338 151.906 158.325 -92.9354 29.5368 -141.6749 -20.7827 95.6955 -18.7953 102.0968 -141.4249 103.8664 -135.2415 -18.7632 -59.3727 58.7768 179.9153 178.2314 -63.6191 57.5195 61.4634 179.6129 -59.2486 -35.0519 82.8064 -156.8353 -144.5355 -26.6773 93.681 89.3355 -152.8063 -32.4479 -91.9566 28.5355 145.9356 24.9529 145.445 -97.1548 151.1978 -88.3101 29.09 -172.9754 -52.3251 65.7378 60.4918 -178.858 -60.795 -59.6746 60.9757 179.0386 -175.4203 -51.9629 64.5756 74.4847 -162.0579 -45.5195 -46.4969 76.9605 -166.501 -179.589 -56.3966 61.7947 66.0533 -170.7543 -52.5629 -52.6266 70.5658 -171.2429 2.253 -111.1221 118.2582 -117.5329 129.092 -1.5277 124.7379 11.3628 -119.2569 -14.6419 100.8648 -130.1004 -134.146 -18.6393 110.3954 107.0107 -137.4826 -8.4479 -65.3712 52.6962 172.8988 48.7744 166.8418 -72.9556 179.3938 -62.5387 57.6638 -63.4062 53.0733 175.065 -178.714 -62.2345 59.7572 50.3491 166.8287 -71.1796 -50.7971 67.9804 -171.4251 -166.3928 -47.6153 72.9792 64.2967 -176.9257 -56.3312 178.6985 -59.4839 58.2996 -65.6198 56.1978 173.9813 63.468 -174.7145 -56.9309 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 288 288 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 48 48 48 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= 15576 NPrTT= 77532 LenC2= 14588 LenP2D= 47069. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.28D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00277 0.00366 0.00427 0.00428 0.00441 0.00446 0.00454 0.00468 0.00487 0.00873 0.01286 0.02304 0.02879 0.03107 0.03861 0.03980 0.04026 0.04203 0.04365 0.04757 0.05006 0.05188 0.05263 0.05464 0.05543 0.05581 0.05595 0.05606 0.05650 0.05668 0.05684 0.05702 0.05724 0.05742 0.05763 0.05787 0.05800 0.05845 0.05978 0.06085 0.06370 0.06425 0.07138 0.07220 0.07271 0.07480 0.07813 0.08568 0.08651 0.08781 0.08896 0.09232 0.10776 0.12201 0.12650 0.13836 0.13954 0.14404 0.14943 0.15562 0.15801 0.15926 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16013 0.16024 0.16042 0.16105 0.16148 0.16432 0.16864 0.18384 0.18499 0.20390 0.22628 0.23380 0.26909 0.27031 0.27642 0.28710 0.29813 0.29919 0.30014 0.30221 0.30289 0.30572 0.30748 0.31974 0.32654 0.32975 0.33171 0.33398 0.33407 0.33453 0.33571 0.33618 0.33675 0.33685 0.33754 0.33811 0.33834 0.33894 0.33928 0.33971 0.33986 0.34092 0.34145 0.34181 0.34230 0.34276 0.34349 0.34384 0.34403 0.34428 0.34463 0.34610 0.34652 0.35213 0.35349 0.37445 0.38402 0.38598 0.40515 0.43833 RFO step: Lambda=-1.96107963D-07. 1 2 3 0.00114378 0.00000145 0.00000000 0.00000138 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 R49 R50 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 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1.93190 1.97257 1.81955 1.81873 1.90533 2.01710 1.85996 1.92874 1.92243 1.93256 1.94244 1.87841 1.84994 1.91999 1.91918 1.95481 1.92838 1.89152 1.82253 1.83922 1.88697 1.98279 1.97288 1.94720 1.82823 1.87651 1.87722 1.97130 1.96337 1.93915 1.90621 1.93710 1.93261 1.89020 1.89878 1.89807 1.93097 1.90972 1.95967 1.89072 1.87388 1.89721 1.92839 1.93005 1.88694 1.93186 1.89768 1.88759 1.93888 1.94629 1.88031 1.90707 1.89378 1.89616 1.93963 1.91868 1.92993 1.88752 1.89440 1.89247 1.92412 1.91864 1.93032 1.88734 1.89329 1.90941 1.92097 1.92325 1.92735 1.90720 1.88925 1.89522 1.92979 1.93477 1.92575 1.89414 1.89202 1.88612 -0.77423 1.27609 -2.89939 0.73650 2.64861 -1.50395 -2.86049 -0.90442 1.40506 -1.10177 0.93074 3.13483 1.44720 -0.54746 -2.78821 0.29670 2.39059 -1.80845 2.53614 0.41052 -1.75391 -0.07625 -2.17743 2.01610 0.76198 2.72766 -1.45179 -1.40290 0.56278 2.66652 2.79029 -1.52721 0.57653 -2.53436 -0.43357 1.63969 -0.38184 1.71895 -2.49098 1.72369 -2.45871 -0.38545 -1.03929 1.04346 -3.12986 3.10898 -1.09145 1.01841 1.10606 -3.09437 -0.98451 -0.75803 1.34046 -2.85225 -2.67393 -0.57544 1.51504 1.45008 -2.73461 -0.64414 -1.45982 0.65681 2.73877 0.53587 2.65250 -1.54872 2.71310 -1.45345 0.62852 -2.81194 -0.73010 1.37804 1.27950 -2.92185 -0.81370 -0.78286 1.29897 -2.87607 2.99581 -1.14236 0.92108 0.99525 3.14026 -1.07948 -1.08773 1.05727 3.12072 -3.11958 -0.98762 1.09159 1.09873 -3.05249 -0.97328 -0.94371 1.18825 -3.01572 0.07770 -1.91691 2.12452 -2.02063 2.26795 0.02619 2.17399 0.17938 -2.06238 -0.29603 1.74091 -2.32981 -2.39007 -0.35314 1.85932 1.78252 -2.46374 -0.25127 -1.12105 0.96798 3.05702 0.86358 2.95262 -1.24153 3.11843 -1.07572 1.01332 -1.06448 1.01455 3.12491 -3.07304 -0.99400 1.11635 0.95009 3.02912 -1.14371 -0.94026 1.16430 -3.02515 -2.94841 -0.84386 1.24989 1.10951 -3.06912 -0.97537 -3.10844 -1.00696 1.08181 -1.10416 0.99732 3.08610 1.12541 -3.05631 -0.96753 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000016 0.006562 0.001144 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.887688e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 5 6 7 8 7 11 8 12 7 9 13 8 10 14 15 16 11 21 22 12 23 24 17 18 19 20 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 1.4837 1.4959 1.5122 1.4515 1.4385 1.5164 1.4872 1.5084 1.5677 1.5661 1.5363 1.565 1.5437 1.5398 1.5249 1.5342 1.5587 1.0983 1.1036 1.56 1.1025 1.1048 1.5375 1.5403 1.5404 1.5413 1.1039 1.1025 1.1041 1.1042 1.1038 1.1031 1.1025 1.0986 1.1023 1.1035 1.1028 1.1021 1.1043 1.1041 1.1055 1.1042 1.1027 1.1066 1.1047 1.1021 1.1062 1.1065 1.1045 1.1041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 5 7 7 8 1 1 1 7 7 9 1 1 1 8 8 10 2 2 2 3 3 5 2 2 2 4 4 6 5 5 5 11 11 21 6 6 6 12 12 23 3 3 3 9 9 17 4 4 4 10 10 19 5 5 5 25 25 26 6 6 6 28 28 29 7 7 7 31 31 32 8 8 8 34 34 35 11 11 11 37 37 38 11 11 11 40 40 41 12 12 12 43 43 44 12 12 12 46 46 47 1 2 3 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 6 8 11 12 7 9 13 9 13 13 8 10 14 10 14 14 3 5 15 5 15 15 4 6 16 6 16 16 11 21 22 21 22 22 12 23 24 23 24 24 9 17 18 17 18 18 10 19 20 19 20 20 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 121.0981 118.8865 110.4728 110.6697 113.3186 114.4046 102.887 102.8304 112.5163 111.2292 109.7024 103.4851 111.5288 103.1622 114.8146 113.2741 105.7959 108.169 109.8848 104.9863 107.3627 119.7118 110.6969 113.0159 104.2476 104.2149 109.1664 115.5657 106.5674 110.501 110.1601 110.7141 111.3016 107.6257 105.9998 110.0068 109.9603 111.999 110.4891 108.3744 104.4242 105.397 108.0936 113.6081 113.0365 111.5677 104.7447 107.516 107.5606 112.9489 112.4926 111.1049 109.2207 110.982 110.7381 108.2978 108.7923 108.7487 110.6445 109.4249 112.2707 108.3281 107.3655 108.6995 110.5152 110.5748 108.1077 110.6863 108.7168 108.1516 111.0796 111.5301 107.7304 109.269 108.5072 108.636 111.1347 109.9326 110.5852 108.1388 108.5409 108.4276 110.2367 109.9321 110.6152 108.1247 108.4807 109.3981 110.0649 110.1922 110.4291 109.2758 108.249 108.5848 110.5736 110.8524 110.3419 108.5262 108.401 108.0627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D148 D149 6 6 6 5 5 5 8 8 8 7 7 7 11 11 11 7 7 7 12 12 12 8 8 8 1 1 1 9 9 9 13 13 13 1 1 1 7 7 7 13 13 13 1 1 1 7 7 7 9 9 9 1 1 1 10 10 10 14 14 14 1 1 1 8 8 8 14 14 14 1 1 1 8 8 8 10 10 10 2 2 2 3 3 3 5 5 5 2 2 2 4 4 4 6 6 6 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 3 3 3 9 9 9 18 18 18 3 3 3 9 9 9 17 17 17 4 4 4 10 10 10 20 20 20 4 4 4 10 10 10 19 19 1 1 1 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 5 5 5 6 6 6 7 7 7 8 8 8 7 7 7 11 11 11 8 8 8 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 7 9 13 8 10 14 3 5 15 4 6 16 2 5 15 9 17 18 2 6 16 10 19 20 2 3 15 2 3 15 2 3 15 11 21 22 11 21 22 11 21 22 25 26 27 25 26 27 25 26 27 2 4 16 2 4 16 2 4 16 12 23 24 12 23 24 12 23 24 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 3 17 18 3 17 18 3 17 18 4 19 20 4 19 20 4 19 20 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 -44.3986 73.0608 -166.1615 42.2216 151.7698 -86.1296 -163.8957 -51.8294 80.5025 -63.1537 53.3142 179.5859 82.9272 -31.3528 -159.7627 16.9597 136.9425 -103.6448 145.2556 23.4616 -100.5491 -4.3041 -124.692 115.5777 43.6845 156.2932 -83.146 -80.3453 32.2634 152.8242 159.8906 -87.5008 33.06 -145.2288 -24.8834 93.9094 -21.9201 98.4253 -142.7819 98.7316 -140.923 -22.1302 -59.5754 59.7525 -179.3636 178.1196 -62.5524 58.3314 63.3528 -177.3193 -56.4354 -43.4252 76.8218 -163.4013 -153.1875 -32.9405 86.8364 83.0884 -156.6646 -36.8877 -83.6255 37.6476 156.9322 30.7129 151.986 -88.7294 155.4473 -83.2796 36.005 -160.9399 -41.6531 79.1293 73.4908 -167.2224 -46.44 -44.6719 74.615 -164.6026 171.8171 -65.2725 52.9466 57.2109 180.1214 -61.6596 -62.1542 60.7563 178.9754 -178.7293 -56.5704 62.5596 62.9571 -174.8841 -55.754 -54.0732 68.0856 -172.7843 4.5014 -109.8041 121.7491 -115.7066 129.9879 1.5411 124.6296 10.3241 -118.1227 -17.0072 99.6983 -133.5361 -136.9883 -20.2828 106.4829 102.0875 -141.2069 -14.4413 -64.2107 55.4737 175.1688 49.5134 169.1978 -71.1071 178.709 -61.6066 58.0885 -60.9688 58.1332 179.0556 -176.0371 -56.9352 63.9872 54.4667 173.5686 -65.509 -53.8918 66.6916 -173.351 -168.945 -48.3617 71.5957 63.5563 -175.8603 -55.9029 -178.1088 -57.7013 61.9736 -63.2763 57.1312 176.8061 64.4703 -175.1222 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.16879999999986 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:48OOOOCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2s3s5;s2s4s6;s5;s6;s3s9;s4s10;s5;s6;s7;s8;s11;s11;s12;s12;s9;s9;s10;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.811616 0.000000 3.619327 2.235833 0.000000 3.086116 2.301673 4.269068 0.000000 1.433554 2.474659 2.375229 3.591062 0.000000 1.447801 2.501228 4.094642 2.397283 2.514879 0.000000 2.515556 1.456741 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4.761484 2.172421 4.257538 4.078062 5.481784 3.900443 4.905235 2.780087 5.964233 1.102523 5.563577 4.381673 5.078295 4.473707 6.182839 4.929842 4.597693 5.763485 6.478506 3.868483 2.485037 2.603148 6.816473 6.383489 5.913513 0.000000 3.219139 2.781889 3.353291 2.361497 2.961235 3.671193 2.170248 3.025443 4.370972 4.059687 4.556597 3.207241 3.228559 5.096023 1.098639 4.338432 5.499057 5.471891 2.910566 4.393137 4.906300 5.090063 4.485649 5.004362 4.195383 2.677439 3.643331 5.761104 5.643325 5.286834 1.810616 0.000000 4.311292 2.645326 2.625352 3.311309 3.577371 4.595181 2.141349 3.543023 4.543110 5.341924 4.106001 4.586154 4.070352 5.769714 1.102299 4.502542 4.939361 4.796811 4.612992 5.601825 5.128319 5.372155 5.941729 6.154670 5.153509 3.862036 4.079696 6.425994 6.465803 5.630151 1.791809 1.782308 0.000000 4.280760 3.342484 5.673755 2.751625 5.036163 2.853246 4.692187 2.188442 5.563900 2.998636 6.018367 3.179901 6.363115 3.135080 5.301112 1.103508 7.549743 5.768341 4.691701 3.256918 5.019075 6.534917 4.073433 2.617809 6.828243 6.384042 7.129566 2.666755 4.150806 3.449016 6.363361 4.955797 5.374342 0.000000 4.184762 2.591086 4.632936 3.433311 4.492343 2.966303 4.043055 2.193595 4.573856 3.894441 4.747762 4.287080 5.993139 2.819731 5.011075 1.102840 6.270259 4.185854 5.622013 4.810195 3.956688 5.602479 4.872655 3.789993 6.500421 6.286698 6.571274 2.678138 3.910485 2.507509 6.021073 5.046901 5.012126 1.799224 0.000000 4.640863 2.584551 4.786428 2.641250 4.902072 3.537498 4.025762 2.144379 5.424724 4.077212 5.423401 3.783588 6.237410 4.076708 4.453483 1.102150 6.892893 5.098972 5.060951 4.032003 5.109622 6.504340 5.157771 4.090217 6.943765 6.256152 6.782125 3.975706 5.162449 4.010402 5.548247 4.334313 4.197889 1.790135 1.791040 0.000000 4.829811 4.820312 2.712140 6.639455 3.405462 5.859514 3.638187 5.938508 2.782723 7.148743 2.192687 7.418577 3.275885 6.182374 4.397558 7.031562 1.104335 3.510348 7.322006 8.890931 3.770346 2.549507 7.246333 8.018978 3.685535 4.173871 2.449544 7.238520 6.234523 5.663956 3.980600 5.277182 4.923722 7.948288 6.855769 7.355837 0.000000 5.748983 4.825962 2.619320 6.994844 4.319071 6.441039 3.988988 6.164871 3.531497 7.856477 2.177236 8.042433 4.651511 6.650136 4.773150 6.958903 1.104088 2.804664 8.181021 9.394084 4.276977 3.694949 8.176444 8.614071 5.235862 5.462237 3.924146 7.592699 6.926281 5.909953 4.552182 5.804705 4.919049 7.987875 6.640855 7.103626 1.788222 0.000000 5.462603 5.233704 3.412825 7.359731 4.197109 6.212141 4.476205 6.345493 2.942510 7.658708 2.186646 8.176284 4.534171 6.102033 5.587189 7.154525 1.105543 2.787080 8.364615 9.591695 3.521705 2.700964 7.828299 8.358782 4.754769 5.555041 3.978738 7.083880 6.132332 5.350327 5.432134 6.466709 5.989618 8.073932 6.705708 7.554362 1.793939 1.792463 0.000000 5.528087 3.798785 2.725623 6.215130 4.454996 5.604622 3.844229 5.074763 3.536656 7.107406 2.183679 7.400848 5.509526 5.504591 4.970436 5.341398 2.753771 1.104244 8.012543 8.528762 3.666356 4.218292 7.692211 7.595446 6.125316 6.276383 5.244927 6.199230 6.056579 4.550307 5.311819 5.870401 4.873163 6.383347 4.758186 5.446316 3.784285 2.558752 3.065619 0.000000 4.274278 2.600844 2.696853 4.921011 3.585821 4.037930 3.147055 3.593041 2.809070 5.538367 2.178625 5.989799 4.963202 3.808533 4.507122 3.758844 3.496020 1.102690 6.805862 7.058979 2.522309 3.747261 6.187014 5.914476 5.506526 5.668850 5.069562 4.431159 4.479492 2.848195 5.126755 5.153206 4.565224 4.734538 3.100359 4.091175 4.345767 3.775273 3.821064 1.786858 0.000000 5.087843 4.168584 3.449654 6.460901 4.229283 5.173793 4.243399 5.129268 2.877130 6.714094 2.190280 7.374257 5.330371 4.665658 5.657729 5.428236 2.848662 1.106615 8.040525 8.565868 2.644955 3.349867 7.153814 7.124222 5.642884 6.261427 5.241270 5.396352 4.981426 3.642005 6.008377 6.404005 5.860781 6.316307 4.690766 5.868216 3.844950 3.243234 2.642124 1.794058 1.803077 0.000000 4.081436 4.660888 5.893695 2.649419 4.713724 4.207524 4.525864 3.989714 6.238702 3.529157 6.868880 2.181886 4.789048 5.719578 3.783792 5.079032 7.910840 7.708212 1.104671 2.817407 6.520395 6.843523 3.723550 4.319156 5.353478 3.919507 5.551279 6.076079 6.134478 6.360270 4.282280 2.686341 4.294089 5.128662 6.056086 5.190495 7.611860 8.368509 8.771813 8.267112 7.196922 8.521127 0.000000 2.595810 4.127621 5.088575 2.757004 3.357829 3.181360 3.717869 3.537847 4.867873 2.748632 5.769345 2.181571 3.296413 4.625818 3.431315 4.917756 6.752598 6.756862 1.102080 3.497658 5.175013 5.313632 2.607099 3.789485 3.671566 2.526234 4.226549 5.207161 4.809413 5.288869 3.802593 2.546827 4.305264 5.070786 5.685069 5.342439 6.388278 7.389069 7.499759 7.469010 6.371281 7.431890 1.799629 0.000000 3.957315 5.420730 6.756129 3.431106 5.014433 4.067416 5.338045 4.461066 6.445748 2.936454 7.420661 2.187666 5.031754 5.388941 4.999964 5.521168 8.490614 8.266026 1.106181 2.761989 6.567214 6.896962 2.674788 3.631827 5.239152 4.257848 5.993390 5.662553 5.547347 6.256951 5.455064 3.980489 5.706082 5.320663 6.414379 5.934785 8.162575 9.134985 9.200373 9.004246 7.738884 8.907066 1.791436 1.793122 0.000000 5.006411 5.695452 7.683391 3.436318 6.224121 4.262118 6.276507 4.359022 7.422201 2.862326 8.298623 2.190525 6.801143 5.260253 6.169549 4.688464 9.635764 8.711781 2.833563 1.106465 7.207154 8.100893 3.205520 2.721065 7.075878 6.255286 7.784631 5.016901 5.685888 6.169271 6.965083 5.208153 6.565769 4.031333 5.641416 5.046746 9.582857 10.219393 10.293713 9.427277 7.908648 9.324346 3.248433 3.812455 2.602474 0.000000 4.863892 4.713034 6.946616 2.693926 5.905366 3.749859 5.657699 3.367341 6.921343 2.816957 7.571621 2.192611 6.825555 4.610320 5.712183 3.216466 9.016407 7.713358 3.504576 1.104536 6.599104 7.773941 3.672051 2.464721 7.258024 6.456752 7.720168 4.225736 5.335242 5.319719 6.686015 4.930509 5.886514 2.477239 4.195861 3.451197 9.154274 9.494543 9.672765 8.338798 6.791342 8.358538 3.799543 4.347543 3.802314 1.794687 0.000000 5.194084 5.104952 7.051803 2.721420 6.082563 4.510205 5.702687 3.999964 7.369756 3.533935 7.943133 2.185803 6.687373 5.737420 5.288226 4.305265 9.255251 8.340537 2.756529 1.104106 7.305785 8.174526 4.159988 3.663574 7.224129 6.061658 7.517012 5.620842 6.387053 6.428873 6.131975 4.325444 5.443152 3.910925 5.391901 4.280844 9.226582 9.666487 10.048646 8.880918 7.540136 9.120020 2.580145 3.790086 3.042143 1.792925 1.787539 0.000000 0.6499326 0.2660064 0.2496663 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= 249 250 250 251 251 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 15576 NPrTT= 77532 LenC2= 14518 LenP2D= 46569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.51D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 251 251 251 251 251 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -925.637586854553 -925.809051636516 -0.171464781963 -926.159394953573 -0.350343317057 -926.173089883300 -0.013694929727 -926.179270130775 -0.006180247475 -926.179412660763 -0.000142529988 -926.179423049783 -0.000010389020 -926.179426068331 -0.000003018548 -926.179424051410 0.000002016921 -926.179427036115 -0.000002984704 -926.179426969278 0.000000066836 -926.179427066602 -0.000000097324 -926.179427068565 -0.000000001964 -926.179427068820 -0.000000000255 -926.179427068845 -0.000000000025 -926.179427068912 -0.000000000067 -926.179427069 16 9.227433529748e+02 -6.034552599013e+03 2.249247845645e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218326 IEndB= 218326 NGot= 402653184 MDV= 402517291 LenX= 402517291 LenY= 402451314 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. 3.41529485e-01 -2.38013719e-01 1.17043402e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 8 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 0.009871704 0.014510828 0.007965418 -0.009119102 -0.017485158 -0.005326431 -0.008859941 0.019316224 -0.010781508 0.004794316 0.006149408 -0.010701246 -0.007444459 0.009391370 -0.003575935 0.012629502 -0.008659428 0.001744312 -0.008672424 0.003453186 -0.000448641 0.006312213 -0.007599696 0.001927509 -0.004821676 -0.010103643 0.006563314 0.006022998 -0.003631136 0.007291921 -0.006915833 -0.002769622 0.002617024 0.009491271 0.002742798 0.001226757 -0.004499393 0.006312299 -0.001904674 -0.003226652 -0.009924948 0.003804836 0.011919272 0.008218873 -0.007957200 0.000756350 -0.006933147 -0.002781945 -0.006358003 0.000518425 -0.001586935 0.002880875 -0.008269476 -0.006491076 -0.001667998 0.007734812 0.001341024 0.006264568 0.001299947 -0.003538164 -0.004705176 0.006315642 -0.004367102 -0.001446533 0.004016818 -0.000390670 -0.002866046 -0.001734445 -0.002406628 0.001775281 -0.004072686 -0.003202909 -0.001251531 -0.003090957 0.004013876 0.002623176 0.001266873 -0.002821109 -0.005021404 0.002389866 -0.001961651 0.003839674 -0.004684552 -0.001728011 0.001209724 0.002673693 0.003093262 0.003453145 -0.004553813 -0.001022679 -0.003542668 0.005120514 0.003022880 -0.003479159 0.000889355 0.001422715 -0.002192545 -0.003196820 0.000901138 0.005510578 -0.002758028 0.003468533 -0.003375569 -0.003916223 0.003391029 -0.000270573 0.003717211 0.000258201 0.002039701 0.005023106 0.003385845 -0.000417543 -0.002065731 -0.003685980 -0.004287743 -0.004130710 0.005381966 -0.004480406 0.001153259 -0.003269686 0.000602256 0.000554700 0.002514421 -0.004607444 -0.004634275 0.007647711 0.002309453 0.000283457 -0.005134838 -0.001442257 -0.000514311 0.002391569 0.006173687 0.002290648 0.005014904 0.005765099 0.002088024 0.005930636 -0.001423010 -0.006166582 0.001868712 0.000150248 0.003464051 -0.003104496 0.019316224 0.005496570 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -926.199523103502 -926.199547138962 -0.000024035460 -926.199884056343 -0.000336917381 -926.199881341974 0.000002714368 -926.199886888085 -0.000005546111 -926.199887031781 -0.000000143695 -926.199887074109 -0.000000042329 -926.199887075777 -0.000000001668 -926.199887075924 -0.000000000147 -926.199887075911 0.000000000013 -926.199887076 10 9.216008495660e+02 -5.969412480035e+03 2.217544932619e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218326 IEndB= 218326 NGot= 402653184 MDV= 402517291 LenX= 402517291 LenY= 402451314 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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 -18.762291 -18.759048 -18.757174 -18.748724 -9.998405 -9.994128 -9.965177 -9.963572 -9.956862 -9.956169 -9.898661 -9.894111 -9.892884 -9.885679 -9.884087 -9.882935 -9.882372 -9.876954 -9.875907 -9.868397 -0.973243 -0.937411 -0.918478 -0.891266 -0.744453 -0.728472 -0.717041 -0.692167 -0.662412 -0.641458 -0.631079 -0.623387 -0.617537 -0.615711 -0.573672 -0.555334 -0.532331 -0.508931 -0.501506 -0.475775 -0.460414 -0.437341 -0.420486 -0.413973 -0.407399 -0.396825 -0.392178 -0.389826 -0.375707 -0.373718 -0.365097 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0.18558 1.17456 0.81386 0.75077 0.45375 0.85563 0.86337 0.75677 -0.06651 -0.02728 0.00471 1.17456 0.81390 0.75081 0.45469 0.80842 0.89113 0.77543 -0.04677 -0.03273 0.01351 1.17422 0.81419 0.72544 0.72297 0.92951 0.86513 0.92630 0.23958 0.14905 0.23094 1.17421 0.81424 0.72362 0.72216 0.92427 0.88829 0.91149 0.22542 0.17918 0.21722 1.17417 0.81419 0.72483 0.71611 0.94496 0.88830 0.90618 0.21942 0.17577 0.20377 1.17421 0.81421 0.72731 0.69582 0.92099 0.87225 0.93276 0.21745 0.14893 0.23047 1.17425 0.81423 0.72712 0.70555 0.87746 0.90833 0.92775 0.16068 0.20826 0.24230 1.17425 0.81425 0.72741 0.69851 0.93621 0.86009 0.91795 0.25300 0.13799 0.21939 1.17424 0.81422 0.72639 0.70525 0.93242 0.85784 0.92436 0.24413 0.13235 0.23765 1.17426 0.81424 0.72799 0.69474 0.87339 0.91761 0.91861 0.14920 0.23424 0.22161 0.51784 0.23560 0.51419 0.25514 0.50992 0.24107 0.51399 0.26568 0.50927 0.26082 0.51144 0.25139 0.50940 0.26949 0.51101 0.26724 0.50749 0.25567 0.51257 0.26517 0.51084 0.26968 0.50740 0.21848 0.50641 0.24929 0.51158 0.27940 0.51010 0.26461 0.50595 0.23878 0.51144 0.26948 0.50905 0.25770 0.50937 0.28432 0.50975 0.26461 0.50813 0.24108 0.50973 0.29023 0.50956 0.26846 0.50926 0.23789 0.50966 0.28595 0.50942 0.28347 0.51146 0.27023 0.50963 0.26004 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 O O O O 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 -0.313179 -0.268670 -0.268726 -0.294341 0.274297 0.317604 0.262584 0.254692 -0.573114 -0.602418 0.420375 0.397047 -0.777338 -0.780087 -0.767713 -0.734401 -0.745921 -0.739059 -0.748857 -0.725899 0.246567 0.230666 0.249009 0.220330 0.229906 0.237162 0.221104 0.221741 0.236839 0.222265 0.219477 0.274119 0.244293 0.209015 0.225289 0.255268 0.219079 0.233242 0.206305 0.225643 0.250791 0.200038 0.221981 0.252853 0.204395 0.207110 0.218313 0.230324 0.00000 2.78231183e-01 -3.04673759e-01 1.22401558e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7072 -0.7744 3.1111 3.2831 -114.3598 -118.4429 -128.2893 -1.2150 -2.0756 -1.8317 6.0042 1.9211 -7.9252 -1.2150 -2.0756 -1.8317 3.9470 -2.4330 -5.2205 3.1018 -4.9410 16.3834 1.2924 -1.3562 -3.4113 -2.6052 -4358.8941 -1471.5279 -1001.7673 25.7138 10.5661 -29.2406 3.5776 -4.3465 7.3586 -975.3699 -917.7135 -410.2907 7.5803 -5.6530 -0.5373 0 -926.1998871 9.409E-9 3.002E-5 4.4639567,1.4282675,-5.8922242,-0.9033511,-1.543156,-1.3617912 C01 [X(C16H28O4)] 0.2782312 -0.3046738 1.2240156 @ -0.000052401 -0.000039927 0.000037135 -0.000017930 0.000025961 0.000041517 -0.000033539 0.000066980 0.000033450 0.000053976 0.000039240 0.000029308 0.000084851 -0.000005374 -0.000072193 -0.000035018 -0.000018104 -0.000156274 0.000018859 -0.000070306 -0.000028961 -0.000034389 -0.000021785 0.000105991 -0.000006236 -0.000029959 0.000036561 0.000033078 0.000020891 0.000064836 -0.000011655 -0.000020268 -0.000021769 -0.000031745 -0.000060315 -0.000021970 -0.000010504 0.000023684 0.000009380 -0.000013900 0.000049940 0.000019104 0.000016969 0.000045949 -0.000037025 0.000033516 -0.000002754 -0.000014007 0.000002482 0.000013928 -0.000034701 0.000015305 -0.000056644 -0.000046677 0.000002262 0.000054857 0.000005763 0.000013947 0.000000511 -0.000023519 0.000002867 0.000002955 0.000015455 0.000011080 -0.000000963 -0.000011386 0.000006832 -0.000007151 -0.000012657 0.000013772 0.000011130 -0.000008911 -0.000003699 -0.000001620 -0.000016484 -0.000012474 -0.000002588 -0.000000983 -0.000006269 -0.000007905 -0.000000247 -0.000000136 0.000002374 -0.000017715 0.000027010 0.000006261 -0.000013921 0.000024685 0.000012988 0.000028029 -0.000033984 -0.000028906 0.000004623 -0.000047503 0.000005709 -0.000005471 -0.000003458 -0.000008400 0.000017322 -0.000001056 -0.000011275 -0.000010664 0.000012920 0.000023056 0.000013963 0.000005393 -0.000001912 0.000014007 -0.000000388 -0.000028620 0.000003961 0.000011854 -0.000015532 0.000020056 0.000007672 -0.000009892 0.000001057 0.000008873 -0.000012799 0.000039806 -0.000021578 0.000014291 0.000019530 -0.000002268 0.000005590 0.000011363 -0.000002546 0.000000404 0.000013058 0.000010699 -0.000004467 -0.000016579 -0.000013160 0.000011220 -0.000020359 -0.000014273 0.000005600 -0.000009241 0.000002284 0.000022625 0.000001674 -0.000011078 0.000001324 0.000014763 256.16879999999986 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:48OOOOCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2s3s5;s2s4s6;s5;s6;s3s9;s4s10;s5;s6;s7;s8;s11;s11;s12;s12;s9;s9;s10;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000283908 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C16H28O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.16879999999986 0 1 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:48OOOOCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2s3s5;s2s4s6;s5;s6;s3s9;s4s10;s5;s6;s7;s8;s11;s11;s12;s12;s9;s9;s10;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30254.inp" -scrdir="/scratch/" chk=000283908-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 000283908 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 (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| 0.000216 0.000044 0.010088 0.003201 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.830270e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1904.0667982767 256 592 256 78 78 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 48 48 48 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 0 0 256.16879999999986 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:48OOOOCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2s3s5;s2s4s6;s5;s6;s3s9;s4s10;s5;s6;s7;s8;s11;s11;s12;s12;s9;s9;s10;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.826323 0.000000 3.693301 2.353818 0.000000 3.010442 2.417497 4.392220 0.000000 1.483746 2.494532 2.386053 3.584558 0.000000 1.495902 2.516412 4.221747 2.409132 2.594616 0.000000 2.549609 1.512198 1.438543 3.058741 1.567654 3.058577 0.000000 2.503088 1.451486 3.700996 1.487168 2.965790 1.564995 2.552292 0.000000 2.564086 3.059078 2.430325 4.771743 1.566138 3.322721 2.449642 3.755759 0.000000 2.386954 3.714660 5.529533 2.430350 3.755557 1.543655 4.207631 2.435628 4.729473 0.000000 3.775889 3.048524 1.516408 5.230877 2.504866 4.326931 2.427931 4.217276 1.558670 5.794646 0.000000 3.045363 3.660420 5.511953 1.508395 4.101002 2.478699 4.094423 2.463852 5.365852 1.559991 6.166437 0.000000 2.361913 3.848653 3.188087 4.496929 1.536336 3.789985 2.581178 4.268253 2.560394 4.587017 3.394297 4.770810 0.000000 2.509793 3.318116 4.830783 3.790696 3.378425 1.539754 4.009585 2.615852 3.413172 2.575275 4.475111 3.843811 4.665318 0.000000 3.413614 2.486133 2.388328 3.032513 2.674451 3.964487 1.524936 3.245650 3.849683 4.701290 3.727240 4.081501 3.015997 5.206425 0.000000 3.885229 2.357257 4.664708 2.462430 4.344517 2.622065 3.801750 1.534189 4.799603 3.254864 5.062765 3.347788 5.742032 3.005049 4.497448 0.000000 4.934636 4.483296 2.429291 6.575091 3.541284 5.723638 3.581467 5.687744 2.590912 7.137076 1.537503 7.473555 3.864833 5.867266 4.568223 6.587368 0.000000 4.618039 3.272129 2.474417 5.650613 3.647375 4.706715 3.336228 4.409059 2.584733 6.239697 1.540278 6.696342 4.807064 4.504501 4.679885 4.786609 2.545085 0.000000 3.287708 4.403864 5.739255 2.458983 4.186852 3.407464 4.316303 3.557434 5.662293 2.584607 6.501400 1.540370 4.340207 4.866450 3.935092 4.718084 7.599413 7.330443 0.000000 4.534595 4.767686 6.816718 2.460428 5.601607 3.711058 5.439774 3.478900 6.798270 2.578526 7.522814 1.541285 6.305014 4.826717 5.307871 3.786635 8.885728 7.882412 2.541270 0.000000 2.633489 3.109545 3.150544 4.774817 2.205397 2.953562 3.023294 3.545589 1.098269 4.418247 2.201504 5.290017 3.417871 2.592590 4.510754 4.344768 3.386510 2.579755 5.840350 6.618356 0.000000 3.105010 4.132450 3.223869 5.671406 2.205020 4.092128 3.346183 4.747101 1.103610 5.370611 2.212962 6.097002 2.576716 4.083667 4.587374 5.836711 2.612290 3.317507 6.217484 7.574523 1.777123 0.000000 2.440166 4.487360 5.991544 3.302823 3.909389 2.182441 4.685186 3.371773 4.898254 1.102541 6.149058 2.222099 4.437049 3.021299 5.151298 4.317899 7.363443 6.763114 2.638218 3.235129 4.653454 5.331915 0.000000 3.335467 4.312062 6.317695 3.043517 4.679976 2.183552 5.062226 2.918208 5.460813 1.104825 6.496258 2.204715 5.625587 2.664486 5.626631 3.214903 7.905402 6.725131 3.443877 2.584107 4.964562 6.128966 1.790026 0.000000 2.574397 4.637171 4.084773 5.178067 2.166957 4.058057 3.528696 4.875204 2.817477 4.751393 3.951633 5.197198 1.103940 4.715371 4.091516 6.313728 4.312306 5.316083 4.741116 6.725348 3.526119 2.467444 4.374736 5.744477 0.000000 2.601599 4.079375 3.734777 4.167903 2.188308 3.950780 2.861926 4.315468 3.526165 4.425358 4.270167 4.312332 1.102451 5.092826 2.767201 5.845358 4.795074 5.634388 3.588098 5.795910 4.296840 3.660798 4.241789 5.520896 1.788373 0.000000 3.353241 4.266557 2.951835 5.242489 2.186440 4.701253 2.825248 4.976126 2.784325 5.613821 3.176330 5.705575 1.104061 5.494617 3.145215 6.393863 3.236350 4.701187 5.251946 7.221326 3.821814 2.667319 5.527462 6.640305 1.795241 1.793541 0.000000 3.444203 3.932247 5.719829 4.064426 4.409473 2.188353 4.867936 2.989636 4.480948 2.727823 5.431018 3.999744 5.700555 1.104174 5.967587 2.878880 6.864851 5.260840 5.233368 4.649549 3.613651 5.171453 3.298750 2.353664 5.760492 6.035177 6.554225 0.000000 2.624166 4.167123 5.337662 4.570242 3.569999 2.172471 4.560564 3.543698 3.488319 2.940305 4.793782 4.377575 4.616277 1.103784 5.765784 4.093610 6.023332 4.987194 5.176145 5.425416 2.677936 3.871626 2.980959 3.083238 4.405798 5.112299 5.483359 1.789984 0.000000 2.954084 3.059432 4.323014 4.209184 3.343875 2.207986 3.803800 2.810274 2.960851 3.526710 3.778830 4.598818 4.762761 1.103136 5.172870 3.034384 5.183886 3.551049 5.609449 5.609033 1.995850 3.720093 4.037268 3.659087 4.901456 5.352700 5.414876 1.778539 1.793320 0.000000 3.917917 3.446621 2.625694 4.032382 2.972152 4.761484 2.172421 4.257537 4.078062 5.481783 3.900443 4.905234 2.780087 5.964233 1.102522 5.563577 4.381674 5.078294 4.473706 6.182838 4.929842 4.597692 5.763485 6.478505 3.868483 2.485037 2.603148 6.816473 6.383489 5.913513 0.000000 3.219139 2.781889 3.353291 2.361497 2.961235 3.671193 2.170247 3.025443 4.370972 4.059688 4.556597 3.207242 3.228559 5.096023 1.098639 4.338433 5.499057 5.471891 2.910567 4.393137 4.906300 5.090063 4.485649 5.004362 4.195384 2.677439 3.643331 5.761104 5.643325 5.286835 1.810616 0.000000 4.311291 2.645326 2.625351 3.311309 3.577370 4.595180 2.141349 3.543022 4.543110 5.341924 4.106001 4.586154 4.070352 5.769714 1.102298 4.502542 4.939361 4.796810 4.612991 5.601825 5.128319 5.372154 5.941729 6.154669 5.153510 3.862036 4.079695 6.425993 6.465804 5.630151 1.791809 1.782307 0.000000 4.280760 3.342483 5.673755 2.751625 5.036163 2.853245 4.692187 2.188443 5.563900 2.998636 6.018367 3.179902 6.363115 3.135080 5.301112 1.103508 7.549743 5.768341 4.691701 3.256918 5.019074 6.534916 4.073433 2.617809 6.828244 6.384042 7.129566 2.666755 4.150806 3.449016 6.363361 4.955798 5.374342 0.000000 4.184762 2.591085 4.632936 3.433311 4.492342 2.966302 4.043054 2.193595 4.573856 3.894441 4.747762 4.287081 5.993139 2.819731 5.011075 1.102840 6.270258 4.185854 5.622012 4.810195 3.956687 5.602478 4.872654 3.789993 6.500421 6.286698 6.571273 2.678138 3.910484 2.507509 6.021072 5.046901 5.012126 1.799224 0.000000 4.640863 2.584551 4.786428 2.641250 4.902071 3.537498 4.025762 2.144380 5.424724 4.077212 5.423401 3.783589 6.237410 4.076709 4.453483 1.102150 6.892893 5.098972 5.060950 4.032003 5.109622 6.504340 5.157771 4.090217 6.943766 6.256152 6.782125 3.975706 5.162450 4.010402 5.548246 4.334313 4.197888 1.790136 1.791041 0.000000 4.829810 4.820312 2.712140 6.639455 3.405461 5.859513 3.638187 5.938507 2.782723 7.148742 2.192687 7.418577 3.275885 6.182374 4.397558 7.031562 1.104335 3.510348 7.322005 8.890931 3.770346 2.549507 7.246333 8.018977 3.685535 4.173870 2.449543 7.238519 6.234523 5.663956 3.980600 5.277181 4.923721 7.948288 6.855768 7.355836 0.000000 5.748982 4.825962 2.619319 6.994844 4.319071 6.441039 3.988987 6.164870 3.531497 7.856477 2.177236 8.042434 4.651511 6.650136 4.773150 6.958903 1.104088 2.804663 8.181020 9.394084 4.276977 3.694949 8.176444 8.614071 5.235862 5.462237 3.924146 7.592698 6.926281 5.909953 4.552182 5.804704 4.919049 7.987874 6.640854 7.103625 1.788223 0.000000 5.462602 5.233703 3.412825 7.359731 4.197109 6.212140 4.476206 6.345493 2.942509 7.658708 2.186646 8.176285 4.534171 6.102033 5.587189 7.154525 1.105542 2.787080 8.364615 9.591695 3.521705 2.700964 7.828299 8.358782 4.754769 5.555041 3.978738 7.083880 6.132332 5.350327 5.432134 6.466709 5.989618 8.073931 6.705707 7.554361 1.793940 1.792464 0.000000 5.528086 3.798784 2.725623 6.215130 4.454995 5.604621 3.844229 5.074762 3.536655 7.107406 2.183679 7.400848 5.509526 5.504591 4.970435 5.341398 2.753771 1.104243 8.012543 8.528762 3.666356 4.218292 7.692210 7.595446 6.125316 6.276383 5.244927 6.199230 6.056579 4.550306 5.311819 5.870400 4.873162 6.383346 4.758185 5.446315 3.784286 2.558752 3.065619 0.000000 4.274278 2.600844 2.696853 4.921012 3.585821 4.037930 3.147055 3.593041 2.809070 5.538367 2.178625 5.989800 4.963203 3.808534 4.507122 3.758845 3.496019 1.102690 6.805861 7.058979 2.522309 3.747261 6.187014 5.914477 5.506527 5.668850 5.069562 4.431160 4.479493 2.848195 5.126754 5.153206 4.565224 4.734538 3.100359 4.091176 4.345767 3.775272 3.821064 1.786857 0.000000 5.087843 4.168584 3.449654 6.460901 4.229283 5.173792 4.243398 5.129267 2.877129 6.714093 2.190280 7.374257 5.330371 4.665658 5.657729 5.428235 2.848662 1.106615 8.040524 8.565868 2.644954 3.349867 7.153814 7.124222 5.642884 6.261426 5.241269 5.396351 4.981426 3.642004 6.008376 6.404004 5.860780 6.316306 4.690765 5.868215 3.844950 3.243233 2.642124 1.794058 1.803077 0.000000 4.081436 4.660888 5.893695 2.649418 4.713724 4.207525 4.525864 3.989714 6.238703 3.529157 6.868880 2.181886 4.789048 5.719578 3.783792 5.079032 7.910841 7.708212 1.104672 2.817408 6.520396 6.843523 3.723550 4.319156 5.353479 3.919507 5.551279 6.076079 6.134479 6.360270 4.282279 2.686341 4.294089 5.128662 6.056086 5.190495 7.611860 8.368509 8.771813 8.267111 7.196922 8.521126 0.000000 2.595810 4.127623 5.088576 2.757005 3.357830 3.181361 3.717870 3.537848 4.867874 2.748632 5.769346 2.181571 3.296413 4.625818 3.431315 4.917757 6.752599 6.756863 1.102080 3.497658 5.175014 5.313632 2.607099 3.789485 3.671566 2.526235 4.226549 5.207162 4.809414 5.288869 3.802593 2.546828 4.305264 5.070787 5.685070 5.342440 6.388278 7.389070 7.499759 7.469010 6.371282 7.431890 1.799630 0.000000 3.957315 5.420731 6.756128 3.431106 5.014433 4.067416 5.338045 4.461065 6.445748 2.936453 7.420661 2.187665 5.031754 5.388941 4.999964 5.521168 8.490614 8.266025 1.106181 2.761989 6.567213 6.896961 2.674787 3.631827 5.239152 4.257848 5.993390 5.662553 5.547346 6.256951 5.455064 3.980489 5.706082 5.320664 6.414379 5.934785 8.162575 9.134985 9.200372 9.004245 7.738883 8.907065 1.791437 1.793122 0.000000 5.006412 5.695452 7.683391 3.436317 6.224120 4.262118 6.276506 4.359022 7.422201 2.862326 8.298623 2.190524 6.801142 5.260252 6.169549 4.688464 9.635764 8.711781 2.833562 1.106464 7.207154 8.100892 3.205519 2.721065 7.075878 6.255285 7.784631 5.016901 5.685888 6.169271 6.965082 5.208153 6.565769 4.031333 5.641416 5.046746 9.582857 10.219393 10.293713 9.427276 7.908648 9.324345 3.248434 3.812455 2.602474 0.000000 4.863893 4.713034 6.946616 2.693926 5.905366 3.749860 5.657699 3.367341 6.921344 2.816958 7.571621 2.192611 6.825555 4.610320 5.712183 3.216466 9.016407 7.713358 3.504575 1.104536 6.599103 7.773940 3.672050 2.464721 7.258025 6.456752 7.720168 4.225737 5.335243 5.319719 6.686014 4.930509 5.886513 2.477240 4.195861 3.451198 9.154274 9.494542 9.672765 8.338798 6.791342 8.358538 3.799544 4.347543 3.802314 1.794687 0.000000 5.194084 5.104952 7.051803 2.721420 6.082563 4.510205 5.702687 3.999965 7.369757 3.533936 7.943133 2.185803 6.687373 5.737420 5.288226 4.305265 9.255252 8.340538 2.756529 1.104106 7.305785 8.174526 4.159987 3.663573 7.224129 6.061658 7.517012 5.620842 6.387053 6.428873 6.131974 4.325445 5.443153 3.910926 5.391901 4.280844 9.226582 9.666487 10.048646 8.880918 7.540136 9.120020 2.580145 3.790086 3.042143 1.792925 1.787539 0.000000 C16H28O4 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 0 256.16879999999986 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:48OOOOCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2s3s5;s2s4s6;s5;s6;s3s9;s4s10;s5;s6;s7;s8;s11;s11;s12;s12;s9;s9;s10;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6499325 0.2660064 0.2496663 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= 15576 NPrTT= 77532 LenC2= 14518 LenP2D= 46569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.51D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 251 251 251 251 251 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -925.676770991799 -925.833703598010 -0.156932606211 -926.172847066707 -0.339143468696 -926.191881510665 -0.019034443958 -926.199253797227 -0.007372286563 -926.199473374968 -0.000219577741 -926.199485075669 -0.000011700701 -926.199489954747 -0.000004879078 -926.199865085335 -0.000375130588 -926.199867580264 -0.000002494929 -926.199867521831 0.000000058433 -926.199867624219 -0.000000102388 -926.199867627081 -0.000000002863 -926.199867627613 -0.000000000532 -926.199867627642 -0.000000000029 -926.199867627674 -0.000000000031 -926.199867628 16 9.216009290277e+02 -5.969412645662e+03 2.217545050730e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 218758 IEndB= 218758 NGot= 402653184 MDV= 402516859 LenX= 402516859 LenY= 402450882 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652444 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= 860000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 1.81D+02 1.97D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 2.36D+01 6.16D-01. 144 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 3.16D-02 1.39D-02. 144 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 8.06D-06 1.70D-04. 66 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 4.94D-10 1.91D-06. 3 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 3.49D-14 2.38D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 645 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.370 0.502 174.775 0.718 0.928 153.956 313.824 -0.964 283.878 -5.880 1.371 268.728 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8810.200S 2018-03-26T21:23:20.000+02:00 -18.76229 -18.75904 -18.75717 -18.74872 -9.99840 -9.99412 -9.96517 -9.96357 -9.95686 -9.95617 -9.89866 -9.89411 -9.89289 -9.88568 -9.88409 -9.88294 -9.88238 -9.87695 -9.87591 -9.86839 -0.97324 -0.93741 -0.91848 -0.89126 -0.74445 -0.72847 -0.71704 -0.69217 -0.66241 -0.64146 -0.63108 -0.62339 -0.61754 -0.61571 -0.57367 -0.55533 -0.53233 -0.50893 -0.50151 -0.47577 -0.46041 -0.43734 -0.42048 -0.41397 -0.40740 -0.39682 -0.39218 -0.38983 -0.37571 -0.37372 -0.36510 -0.36402 -0.35934 -0.35552 -0.35085 -0.34724 -0.34691 -0.34310 -0.34102 -0.33248 -0.32768 -0.32563 -0.32060 -0.31530 -0.30865 -0.30584 -0.30423 -0.29793 -0.29520 -0.28506 -0.28259 -0.26645 -0.26097 -0.24868 -0.22489 -0.21863 -0.20109 -0.19311 0.03195 0.05579 0.06834 0.07111 0.07486 0.08011 0.08456 0.09553 0.09828 0.10432 0.11130 0.11190 0.11390 0.11776 0.12160 0.12633 0.12983 0.13080 0.13827 0.14060 0.14287 0.14524 0.14979 0.15725 0.15996 0.16492 0.16650 0.17100 0.17700 0.17788 0.18436 0.18815 0.19111 0.19547 0.19682 0.19908 0.20124 0.20849 0.21229 0.21694 0.22148 0.22533 0.23318 0.23787 0.24375 0.24978 0.25040 0.25337 0.26153 0.27173 0.27874 0.28612 0.29127 0.29762 0.30049 0.30609 0.31996 0.32437 0.32855 0.33370 0.33959 0.35223 0.35447 0.35736 0.36295 0.37893 0.38190 0.39040 0.39544 0.39846 0.40138 0.40822 0.41422 0.41710 0.42646 0.43055 0.43719 0.44269 0.45246 0.45425 0.46426 0.47031 0.47703 0.49267 0.51114 0.51897 0.53064 0.54065 0.55838 0.56693 0.57490 0.60589 0.62174 0.66443 0.67542 0.70777 0.71735 0.73454 0.77131 0.82765 0.84517 0.85997 0.86962 0.87316 0.89883 0.90530 0.92447 0.93122 0.94001 0.94858 0.97158 0.98327 0.98780 0.99786 1.00212 1.02064 1.02870 1.04398 1.04842 1.06260 1.07979 1.08194 1.09278 1.09691 1.09899 1.10536 1.12983 1.13382 1.14279 1.15321 1.16176 1.17429 1.18345 1.18613 1.19001 1.19792 1.20618 1.22511 1.23227 1.23859 1.27061 1.27459 1.29645 1.31404 1.31838 1.33236 1.33773 1.36258 1.38852 1.41243 1.42876 1.46022 1.47762 1.51509 1.76960 1.83351 1.86465 1.91123 22.40334 22.45976 22.52737 22.54351 22.58432 22.62142 22.63771 22.64298 22.65577 22.66192 22.66867 22.67365 22.68684 22.68983 22.70285 22.74273 41.58618 41.60378 41.61311 41.64082 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 O O O O 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 -0.313214 -0.268688 -0.268699 -0.294325 0.274490 0.317562 0.262483 0.254724 -0.573104 -0.602297 0.420230 0.396983 -0.777387 -0.780103 -0.767677 -0.734439 -0.745881 -0.739058 -0.748844 -0.725890 0.246561 0.230660 0.248993 0.220304 0.229917 0.237166 0.221115 0.221753 0.236843 0.222268 0.219465 0.274104 0.244288 0.209019 0.225302 0.255278 0.219081 0.233243 0.206308 0.225654 0.250796 0.200043 0.221979 0.252850 0.204393 0.207109 0.218316 0.230326 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 O O O O C C C C C C C C C C C C C C C C -0.313214 -0.268688 -0.268699 -0.294325 0.274490 0.317562 0.262483 0.254724 -0.095883 -0.133000 0.420230 0.396983 -0.089189 -0.099239 -0.029820 -0.044840 -0.087249 -0.062565 -0.069621 -0.070139 0.00000 -2.77639333e-01 3.28593922e-01 1.21795796e+00 2.17369732e+02 5.02188083e-01 1.74774870e+02 7.17740785e-01 9.28151455e-01 1.53956049e+02 -14.0710 -5.3324 0.0007 0.0007 0.0011 6.6041 51.4600 57.0231 79.3025 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 51.4414 56.9160 79.2779 123.8854 137.6110 172.4990 198.1841 200.8133 204.8513 214.6571 219.1686 227.9067 231.4962 244.1237 247.0272 255.0789 264.6931 268.5163 287.5423 292.6977 300.1540 312.0910 322.0948 326.6883 336.0235 347.0863 376.1430 386.1768 402.2944 433.0523 444.8074 478.9960 493.9760 501.3633 509.1715 549.6712 558.8037 588.7263 602.2178 634.9058 669.2855 716.7889 763.4552 768.9794 780.7157 819.7353 823.2165 853.1789 866.5417 873.2941 900.6059 912.4927 916.6530 919.5355 925.4700 931.9590 945.6752 952.0715 971.6542 979.2081 994.6955 997.4815 1038.4852 1043.3868 1069.1123 1075.7500 1088.9676 1113.8783 1120.5962 1140.7406 1156.5861 1157.7261 1170.4679 1182.0663 1191.5353 1219.1945 1232.2490 1236.1021 1260.1624 1273.1131 1276.7235 1280.6171 1299.3253 1310.7376 1369.0447 1372.3750 1376.4979 1380.1403 1387.0754 1388.4530 1389.1694 1392.1212 1447.1967 1449.3304 1449.7830 1452.1964 1455.5369 1457.4296 1460.2964 1462.0022 1464.8231 1466.7877 1468.8229 1471.7587 1476.3147 1477.1492 1481.4448 1487.1015 1489.5025 1493.8577 2978.6391 2980.7554 2984.3223 2985.1011 2992.5550 2995.6467 3000.8188 3012.5399 3015.1888 3034.2793 3072.6412 3077.0318 3078.2639 3082.8529 3083.0199 3087.8249 3090.1596 3091.3632 3094.3917 3095.6981 3100.6143 3101.8393 3102.5383 3105.1195 3110.3742 3113.2506 3121.4372 3143.9053 3.0978 3.2206 3.5066 3.3427 2.8561 2.8987 1.6309 1.0437 1.1823 1.2822 2.3368 1.3722 1.2903 1.1703 1.6481 1.4552 1.4743 2.1333 1.7794 1.7048 2.0724 2.6884 2.6165 2.4439 3.0699 3.7214 2.5008 2.7071 2.8644 2.4243 2.8860 3.4292 4.0178 3.5240 2.9530 3.9752 3.7032 4.2879 4.0801 4.6597 4.4535 4.6847 4.1962 3.3174 4.5429 2.8994 2.9790 2.6053 2.5629 2.3744 2.1511 1.8910 2.0488 2.4670 1.5448 1.4532 2.3384 2.8113 1.6405 1.8189 1.3179 1.3608 1.5902 1.6820 1.6776 1.9529 1.8118 2.2956 3.5585 2.2326 2.3551 2.2782 2.3869 2.4963 2.7739 3.5852 3.1840 3.2272 3.6501 3.2097 2.1673 2.1672 1.8373 1.7347 1.2481 1.2431 1.2397 1.2386 1.2106 1.2189 1.2208 1.2419 1.0544 1.0523 1.0515 1.0696 1.0556 1.0619 1.0510 1.0525 1.0569 1.0600 1.0603 1.0593 1.0512 1.0527 1.0562 1.0521 1.0522 1.0643 1.0357 1.0358 1.0361 1.0359 1.0360 1.0351 1.0356 1.0620 1.0366 1.0680 1.0989 1.0986 1.1000 1.0992 1.0994 1.0994 1.0995 1.1000 1.0998 1.1005 1.0997 1.0997 1.0998 1.1001 1.0994 1.0996 1.0953 1.0984 0.0048 0.0061 0.0130 0.0302 0.0319 0.0508 0.0377 0.0248 0.0292 0.0348 0.0661 0.0420 0.0407 0.0411 0.0593 0.0558 0.0609 0.0906 0.0867 0.0861 0.1100 0.1543 0.1599 0.1537 0.2042 0.2641 0.2085 0.2379 0.2731 0.2679 0.3364 0.4636 0.5776 0.5219 0.4511 0.7076 0.6813 0.8756 0.8718 1.1067 1.1754 1.4181 1.4410 1.1558 1.6314 1.1479 1.1895 1.1173 1.1338 1.0669 1.0280 0.9277 1.0143 1.2290 0.7796 0.7437 1.2321 1.5014 0.9125 1.0275 0.7683 0.7977 1.0104 1.0789 1.1298 1.3316 1.2659 1.6781 2.6328 1.7118 1.8561 1.7991 1.9267 2.0551 2.3204 3.1399 2.8486 2.9052 3.4151 3.0651 2.0815 2.0940 1.8276 1.7559 1.3782 1.3794 1.3839 1.3901 1.3723 1.3844 1.3881 1.4180 1.3011 1.3024 1.3022 1.3289 1.3176 1.3290 1.3205 1.3255 1.3361 1.3437 1.3478 1.3519 1.3499 1.3534 1.3658 1.3709 1.3755 1.3993 5.4139 5.4221 5.4369 5.4387 5.4664 5.4727 5.4943 5.6784 5.5524 5.7933 6.1127 6.1282 6.1414 6.1553 6.1570 6.1763 6.1860 6.1933 6.2049 6.2137 6.2290 6.2340 6.2375 6.2496 6.2667 6.2793 6.2876 6.3967 0.2778 0.2047 0.0386 4.2473 1.5741 3.3586 0.0464 0.2581 0.1311 0.0678 0.3939 0.0730 0.6726 0.8268 0.6569 1.3181 0.4567 1.1334 1.8005 0.1094 0.8421 0.6548 1.7530 1.7315 2.5046 1.5589 0.3545 2.2634 4.9348 4.0330 1.2811 0.0905 7.1272 7.9342 0.0682 8.2267 1.1586 1.9899 2.5098 1.3062 9.9694 5.9460 20.0107 35.1428 12.0362 5.7915 161.2883 2.8576 65.8070 57.2100 75.0574 1.9402 2.8204 4.6578 12.3710 2.0924 17.9009 63.4606 1.6524 6.9807 1.5309 4.2354 16.8033 17.7339 69.3275 101.7390 10.2466 41.5170 106.4244 65.3109 46.4764 67.2706 24.4981 2.8088 49.1755 3.1525 9.7844 14.9413 17.7622 18.4665 21.9554 2.6753 27.3081 27.0253 15.7471 10.9568 16.1821 45.3510 30.7090 27.0358 36.3101 30.5447 13.1903 1.8423 2.2834 2.4503 1.9829 12.8546 12.2821 3.9039 10.6346 4.8310 4.1745 3.2018 11.5539 6.7231 3.5740 14.4764 8.2148 6.6195 19.4431 19.6754 38.8403 26.3109 14.2014 15.7741 14.2213 33.4011 17.4315 19.7307 5.9591 6.7469 21.3453 42.8266 35.0296 17.9456 36.4120 34.0596 18.0386 19.3027 18.0938 68.9618 7.8998 24.6214 13.8762 13.0801 11.6024 3.6563 8 8 8 8 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 0.00 0.03 0.02 -0.01 0.05 0.02 -0.03 0.02 -0.03 -0.01 0.04 -0.01 0.00 0.06 0.00 -0.04 0.01 0.02 -0.02 0.04 0.00 -0.02 0.04 0.02 -0.02 0.11 -0.04 -0.03 -0.04 -0.01 0.03 -0.04 -0.02 0.01 -0.04 -0.02 0.05 0.07 0.03 -0.10 0.01 0.05 -0.05 0.04 0.02 -0.03 0.04 0.04 -0.05 -0.19 0.03 0.21 -0.08 -0.07 0.09 -0.05 -0.05 -0.01 -0.11 -0.01 -0.04 0.16 -0.20 -0.06 0.22 0.05 -0.02 -0.06 -0.01 -0.06 -0.07 0.00 0.08 0.10 0.03 0.06 0.05 0.06 0.05 0.09 0.01 -0.12 -0.02 0.05 -0.11 -0.01 0.05 -0.10 0.05 0.08 -0.05 0.04 0.02 -0.04 0.04 0.03 -0.06 0.03 0.02 -0.03 0.02 0.04 -0.04 0.04 0.06 -0.01 0.06 0.04 -0.17 -0.16 0.08 -0.04 -0.30 0.04 0.00 -0.23 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