Gaussian 09 GINC-KIMIK2022 CBGUSER 000100580 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 306.2075999999998 0 1 AuxInfo=1/0/N:17,24,13,18,20,11,22,15,12,10,16,9,8,19,6,23,14,21,7,5,1,3,4,2/E:(22,23)/CRV:5.3,7.3,11.3,14.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:47O1OO1O1NCCCCCCCCC3CC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s8;s7;s6;s9s10;s8;s1s7;s11s14;s9;s7;s13;s16s18;s16;s5s19;s20;s2s21s22;s2;s6;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s17;s17;s17;s18;s18;s20;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22474.inp" -scrdir="/scratch/" chk=000100580.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000100580 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 15 15 16 16 17 17 17 18 18 18 19 20 20 21 22 22 24 24 24 14 23 24 5 5 21 7 8 11 25 10 14 17 9 13 26 12 16 27 12 28 29 15 30 31 32 33 18 34 35 15 36 37 19 20 38 39 40 19 41 42 21 22 43 23 23 44 45 46 47 1.2237 1.3631 1.4259 1.251 1.2511 1.4277 1.5432 1.5278 1.5243 1.104 1.5245 1.5179 1.5399 1.5604 1.5294 1.0976 1.5537 1.5261 1.1013 1.5413 1.0981 1.0969 1.5361 1.0944 1.0953 1.097 1.0961 1.526 1.0958 1.0983 1.5196 1.0938 1.092 1.4121 1.4062 1.0931 1.0952 1.0969 1.5094 1.0969 1.095 1.4061 1.3966 1.0858 1.3919 1.3889 1.0868 1.0936 1.0945 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|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 23 3 3 4 7 7 7 8 8 11 6 6 6 10 10 14 6 6 6 9 9 13 8 8 8 12 12 16 7 7 7 12 12 28 6 6 6 15 15 30 9 9 9 10 10 32 8 8 8 18 18 34 1 1 7 11 11 11 14 14 36 9 9 19 7 7 7 38 38 39 13 13 13 19 19 41 16 16 18 16 16 22 5 5 19 20 20 23 2 2 21 2 2 2 45 45 46 2 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 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 24 4 21 21 8 11 25 11 25 25 10 14 17 14 17 17 9 13 26 13 26 26 12 16 27 16 27 27 12 28 29 28 29 29 15 30 31 30 31 31 10 32 33 32 33 33 18 34 35 34 35 35 7 15 15 14 36 37 36 37 37 19 20 20 38 39 40 39 40 40 19 41 42 41 42 42 18 21 21 22 43 43 19 23 23 23 44 44 21 22 22 45 46 47 46 47 47 116.9912 122.6501 118.6775 118.6724 111.2063 104.1603 108.6791 120.1248 106.7365 105.4246 107.8361 98.2565 116.0951 116.7315 111.1003 106.5299 108.2264 112.8787 109.5798 108.9441 109.6806 107.503 111.4042 111.2123 107.5018 115.1239 106.1051 104.8626 111.2969 110.087 110.7632 109.0978 109.6055 105.8331 102.7159 112.654 111.7163 110.9278 111.1203 107.7246 113.9212 109.5527 110.1767 109.6168 107.0766 106.1902 109.8217 111.2893 109.7671 108.8734 110.213 106.8314 124.7664 123.8811 111.3368 103.0386 111.0872 111.611 108.8343 111.0719 110.9175 120.4792 121.1714 118.2171 112.887 112.4563 110.1673 107.4817 107.2083 106.2869 114.096 107.9048 100.7337 110.0558 111.3537 112.4134 122.3619 119.8724 117.719 121.2826 121.1779 117.5381 120.9087 118.2537 120.8358 120.0938 119.4493 120.4564 121.5022 118.8414 119.6562 108.4607 109.304 112.3128 108.4794 108.9316 109.2752 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D151 D152 D153 D154 D155 D156 24 24 23 23 23 3 3 4 4 8 8 8 11 11 11 25 25 25 7 7 7 11 11 11 25 25 25 7 7 7 8 8 8 25 25 25 6 6 6 14 14 14 17 17 17 6 6 10 10 17 17 6 6 6 10 10 10 14 14 14 6 6 6 13 13 13 26 26 26 6 6 6 9 9 9 26 26 26 8 8 8 16 16 16 27 27 27 8 8 12 12 27 27 7 7 7 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 8 8 8 34 34 34 35 35 35 1 1 1 7 7 7 9 9 20 20 9 9 19 19 13 13 41 41 42 42 16 16 18 18 16 16 43 43 5 5 19 19 20 20 44 44 2 2 2 2 2 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 24 24 24 21 21 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 15 15 15 15 15 15 19 19 19 19 20 20 20 20 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 21 22 45 46 47 19 23 19 23 10 14 17 10 14 17 10 14 17 9 13 26 9 13 26 9 13 26 15 30 31 15 30 31 15 30 31 12 28 29 12 28 29 12 28 29 1 15 1 15 1 15 38 39 40 38 39 40 38 39 40 12 16 27 12 16 27 12 16 27 18 34 35 18 34 35 18 34 35 10 32 33 10 32 33 10 32 33 19 20 19 20 19 20 9 32 33 9 32 33 9 32 33 14 36 37 14 36 37 14 36 37 19 41 42 19 41 42 19 41 42 11 36 37 11 36 37 18 21 18 21 22 43 22 43 16 21 16 21 16 21 5 23 5 23 23 44 23 44 2 22 2 22 2 21 2 21 90.0002 -90.1749 -159.4454 82.4556 -38.9995 0.0067 -179.5174 179.9842 0.4601 -65.1 173.2882 60.259 164.124 42.5123 -70.5169 52.1088 -69.5029 177.4679 62.7798 -176.5608 -56.7879 -175.3146 -54.6552 65.1177 -55.6057 65.0537 -175.1734 -44.2902 -163.6942 74.8848 -169.5804 71.0156 -50.4055 70.0565 -49.3475 -170.7685 57.2542 -63.8408 179.4587 166.5811 45.4861 -71.2145 -71.0209 167.8841 51.1835 155.1371 -26.2625 40.3265 -141.0732 -84.4188 94.1815 -63.1338 58.6898 177.0546 60.5472 -177.6291 -59.2644 -171.3232 -49.4995 68.8652 -53.2904 176.8201 62.5595 -176.3687 53.7418 -60.5187 66.2138 -63.6757 -177.9362 174.6551 54.0252 -64.0258 -65.096 174.2742 56.2232 53.6933 -66.9365 175.0125 49.0009 -74.1805 169.3487 176.8116 53.6302 -62.8406 -67.7034 169.1152 52.6444 -23.8636 160.3921 -151.7706 32.4851 92.0336 -83.7107 -51.3743 71.7722 -173.447 70.2979 -166.5556 -51.7749 -174.2458 -51.0993 63.6814 26.2592 -90.1294 145.5142 146.8584 30.4698 -93.8866 -93.331 150.2804 25.924 44.8526 -77.7825 164.2434 166.932 44.297 -73.6771 -76.1986 161.1663 43.1923 179.0985 -62.9196 59.4703 0.4834 118.4653 -119.1447 4.2125 -178.3296 -179.9197 -2.4618 177.9256 -1.6269 2.0877 -177.4648 -14.6359 167.8542 106.8172 -70.6928 -127.8342 54.6559 -178.0559 1.4558 -0.4815 179.0303 -0.6548 179.6106 178.9134 -0.8212 -0.6342 179.5424 179.8414 0.018 179.7463 -0.4255 -0.5217 179.3064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 282 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 47 47 47 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= 18145 NPrTT= 92379 LenC2= 15623 LenP2D= 49538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 2.32D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00241 0.00267 0.00417 0.00510 0.00574 0.00666 0.00767 0.00835 0.01095 0.01192 0.01374 0.01568 0.01621 0.01918 0.02008 0.02064 0.02097 0.02124 0.02197 0.02468 0.02617 0.02867 0.03130 0.03388 0.03572 0.03705 0.03985 0.04091 0.04319 0.04424 0.04639 0.04756 0.04982 0.05043 0.05146 0.05231 0.05273 0.05350 0.05571 0.05610 0.05636 0.05716 0.05760 0.06137 0.06745 0.07292 0.07769 0.07987 0.08017 0.08128 0.08419 0.08517 0.08664 0.09317 0.09455 0.10358 0.10601 0.10744 0.11215 0.11610 0.12925 0.13860 0.15278 0.15588 0.15826 0.16000 0.16021 0.16100 0.16210 0.16274 0.16789 0.17103 0.18725 0.18959 0.19862 0.20892 0.21958 0.22470 0.23714 0.24109 0.24490 0.24811 0.24986 0.25358 0.26503 0.26906 0.27087 0.27648 0.27860 0.28108 0.28436 0.29094 0.29176 0.29741 0.29872 0.30070 0.30233 0.30920 0.32001 0.33241 0.33527 0.33822 0.33890 0.33907 0.33947 0.34021 0.34036 0.34059 0.34112 0.34157 0.34217 0.34239 0.34289 0.34318 0.34340 0.34350 0.34526 0.34604 0.34661 0.34955 0.35270 0.35539 0.38356 0.39418 0.40022 0.44025 0.44569 0.45941 0.47366 0.52264 0.64472 0.75891 0.77910 0.83029 0.93591 RFO step: Lambda=-5.66048600D-07. 1 2 3 0.00157404 0.00000180 0.00000000 0.00000108 0.00000025 0.00000025 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 A83 A84 A85 A86 A87 A88 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1.90702 1.76465 1.98611 2.03984 1.93326 1.82942 1.88786 1.98159 1.90941 1.89585 1.90308 1.88491 1.96550 1.93964 1.83981 1.98449 1.85649 1.86696 1.93013 1.90456 1.93529 1.91190 1.91948 1.86109 1.79092 1.96653 1.93889 1.95548 1.93999 1.87315 1.97777 1.90679 1.91757 1.92457 1.87780 1.85523 1.94086 1.93286 1.90297 1.90009 1.92041 1.86519 2.20504 2.18858 1.88956 1.84692 1.94762 2.00100 1.88098 1.92762 1.85743 2.10918 2.10110 2.07256 1.94889 1.96259 1.90509 1.87746 1.88592 1.88118 1.98340 1.90663 1.92182 1.89090 1.90946 1.84635 2.13273 2.05341 2.09614 2.13717 2.08364 2.06228 2.09676 2.03273 2.15350 2.08639 2.11408 2.08236 2.08784 2.12791 2.06233 1.83780 1.93971 1.91158 1.91909 1.92520 1.92860 1.93061 -1.32142 3.03976 0.96247 -1.17342 -1.01774 2.14451 2.11772 -1.00321 -1.09128 3.03083 1.07950 2.87982 0.71874 -1.23259 0.92835 -1.23273 3.09912 1.04342 -3.13432 -1.02752 -3.08398 -0.97853 1.12827 -0.97138 1.13407 -3.04232 -0.70162 -2.80787 1.37283 -2.92074 1.25620 -0.84629 1.24755 -0.85870 -2.96119 0.98166 -1.12254 3.11573 2.97040 0.86619 -1.17872 -1.21976 2.95922 0.91431 2.68152 -0.46404 0.61416 -2.53141 -1.53333 1.60429 -1.15384 0.95862 3.04532 1.00274 3.11520 -1.08128 -3.06565 -0.95318 1.13352 -0.92975 3.10378 1.08724 -3.08782 0.94571 -1.07083 1.14520 -1.10445 -3.12099 3.05199 0.93687 -1.11065 -1.13026 3.03781 0.99029 0.93144 -1.18368 3.05199 0.88880 -1.26452 2.98976 3.11494 0.96163 -1.06727 -1.11813 3.01173 0.98283 -0.41914 2.75111 -2.65862 0.51164 1.58054 -1.53239 -0.90621 1.23731 -3.02960 1.19362 -2.94605 -0.92977 -3.04950 -0.90598 1.11029 0.40104 -1.64024 2.52983 2.51489 0.47361 -1.63951 -1.67263 2.56927 0.45615 0.73852 -1.37517 2.88751 2.87272 0.75903 -1.26148 -1.37181 2.79769 0.77718 -3.10299 -1.01730 1.00502 0.04253 2.12822 -2.13265 0.03612 3.13191 -3.13368 -0.03789 3.11812 -0.00855 0.00460 -3.12208 -0.19111 2.99738 1.93136 -1.16333 -2.34684 0.84164 -3.07026 0.04918 0.02653 -3.13721 0.02064 -3.09208 -3.13569 0.03477 -0.15236 3.09554 3.01063 -0.02466 -3.04356 -0.01085 0.06969 3.10240 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000253 0.000035 0.009272 0.001574 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.625962e-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 2 2 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 15 15 16 16 17 17 17 18 18 18 19 20 20 21 22 22 24 24 24 14 23 24 5 5 21 7 8 11 25 10 14 17 9 13 26 12 16 27 12 28 29 15 30 31 32 33 18 34 35 15 36 37 19 20 38 39 40 19 41 42 21 22 43 23 23 44 45 46 47 1.254 1.4041 1.4798 1.2891 1.2903 1.4854 1.5588 1.5375 1.5526 1.1163 1.5411 1.5409 1.5635 1.5631 1.5407 1.111 1.5598 1.5388 1.1153 1.5542 1.1087 1.1059 1.5569 1.1035 1.1061 1.1076 1.1061 1.5415 1.106 1.1093 1.547 1.1073 1.1048 1.4285 1.4203 1.1028 1.1047 1.1048 1.5269 1.1104 1.1036 1.4205 1.4075 1.0934 1.4159 1.4088 1.0945 1.0998 1.107 1.1045 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 23 3 3 4 7 7 7 8 8 11 6 6 6 10 10 14 6 6 6 9 9 13 8 8 8 12 12 16 7 7 7 12 12 28 6 6 6 15 15 30 9 9 9 10 10 32 8 8 8 18 18 34 1 1 7 11 11 11 14 14 36 9 9 19 7 7 7 38 38 39 13 13 13 19 19 41 16 16 18 16 16 22 5 5 19 20 20 23 2 2 21 2 2 2 45 45 46 2 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 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 24 4 21 21 8 11 25 11 25 25 10 14 17 14 17 17 9 13 26 13 26 26 12 16 27 16 27 27 12 28 29 28 29 29 15 30 31 30 31 31 10 32 33 32 33 33 18 34 35 34 35 35 7 15 15 14 36 37 36 37 37 19 20 20 38 39 40 39 40 40 19 41 42 41 42 42 18 21 21 22 43 43 19 23 23 23 44 44 21 22 22 45 46 47 46 47 47 115.8862 124.0446 118.7518 117.2024 112.0514 104.2296 105.9966 120.944 106.452 106.1758 109.2612 101.1122 113.7858 116.8749 110.7663 104.8267 108.1734 113.5285 109.4082 108.6058 109.052 107.9976 112.6377 111.1341 105.3932 113.7151 106.3608 106.9564 110.5882 109.1222 110.8843 109.5461 109.9829 106.6262 102.6265 112.6658 111.0866 112.0436 111.1573 107.3144 113.3196 109.263 109.8619 110.2657 107.5856 106.2977 111.2054 110.7429 109.0188 108.8751 110.0407 106.8631 126.3442 125.3925 108.2626 105.8287 111.6016 114.641 107.7799 110.4324 106.4165 120.8404 120.3899 118.7494 111.6611 112.4522 109.153 107.5711 108.0552 107.7813 113.6441 109.2349 110.1129 108.326 109.4197 105.7894 122.1902 117.6433 120.1136 122.4566 119.3857 118.1523 120.1497 116.4456 123.3932 119.5313 121.1289 119.3189 119.6101 121.9258 118.1702 105.2961 111.1296 109.5202 109.9483 110.3225 110.5066 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 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 D151 D152 D153 D154 D155 24 24 23 23 23 3 3 4 4 8 8 8 11 11 11 25 25 25 7 7 7 11 11 11 25 25 25 7 7 7 8 8 8 25 25 25 6 6 6 14 14 14 17 17 17 6 6 10 10 17 17 6 6 6 10 10 10 14 14 14 6 6 6 13 13 13 26 26 26 6 6 6 9 9 9 26 26 26 8 8 8 16 16 16 27 27 27 8 8 12 12 27 27 7 7 7 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 8 8 8 34 34 34 35 35 35 1 1 1 7 7 7 9 9 20 20 9 9 19 19 13 13 41 41 42 42 16 16 18 18 16 16 43 43 5 5 19 19 20 20 44 2 2 2 2 2 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 23 23 24 24 24 21 21 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 15 15 15 15 15 15 19 19 19 19 20 20 20 20 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 21 22 45 46 47 19 23 19 23 10 14 17 10 14 17 10 14 17 9 13 26 9 13 26 9 13 26 15 30 31 15 30 31 15 30 31 12 28 29 12 28 29 12 28 29 1 15 1 15 1 15 38 39 40 38 39 40 38 39 40 12 16 27 12 16 27 12 16 27 18 34 35 18 34 35 18 34 35 10 32 33 10 32 33 10 32 33 19 20 19 20 19 20 9 32 33 9 32 33 9 32 33 14 36 37 14 36 37 14 36 37 19 41 42 19 41 42 19 41 42 11 36 37 11 36 37 18 21 18 21 22 43 22 43 16 21 16 21 16 21 5 23 5 23 23 44 23 44 2 22 2 22 2 21 2 110.4912 -75.8509 174.2194 55.214 -67.1622 -58.273 122.9181 121.336 -57.4729 -62.5562 173.6206 61.8086 164.9846 41.1614 -70.6507 53.1654 -70.6578 177.5301 59.7741 -179.6163 -58.906 -176.7166 -56.107 64.6033 -55.6707 64.9389 -174.3508 -40.1387 -160.8261 78.7296 -167.2691 72.0434 -48.4008 71.551 -49.1364 -169.5807 56.271 -64.2931 178.5506 170.2227 49.6586 -67.4978 -69.8448 169.591 52.4347 153.6589 -26.6193 35.2069 -145.0713 -87.8401 91.8817 -66.0926 54.9443 174.5033 57.4581 178.495 -61.946 -175.6377 -54.6007 64.9582 -53.2304 177.8383 62.3241 -176.8617 54.207 -61.3071 65.6758 -63.2556 -178.7697 174.8678 53.6701 -63.6297 -64.7668 174.0356 56.7357 53.366 -67.8316 174.8685 50.8692 -72.5118 171.2363 178.4496 55.0686 -61.1833 -64.1022 172.5169 56.265 -24.0823 157.5811 -152.4367 29.2266 90.4607 -87.8759 -51.8998 70.9286 -173.5506 68.4112 -168.7603 -53.2396 -174.7056 -51.8772 63.6435 22.9013 -94.0757 144.8568 144.0161 27.0392 -94.0283 -95.9175 147.1055 26.038 42.347 -78.7367 165.4982 164.6322 43.5486 -72.2165 -78.5571 160.3593 44.5942 -177.7706 -58.2477 57.6131 2.5043 122.0272 -122.112 2.1546 179.5108 -179.4819 -2.1258 178.606 -0.5367 0.2349 -178.9078 -11.0158 171.6917 110.5754 -66.7171 -134.5457 48.1618 -175.9351 2.7875 1.4784 -179.799 1.1773 -177.1483 -179.67 2.0044 -8.7545 177.3506 172.4791 -1.4158 -174.3462 -0.6006 4.0099 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 306.2075999999998 AuxInfo=1/0/N:17,24,13,18,20,11,22,15,12,10,16,9,8,19,6,23,14,21,7,5,1,3,4,2/E:(22,23)/CRV:5.3,7.3,11.3,14.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:47O1OO1O1NCCCCCCCCC3CC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s8;s7;s6;s9s10;s8;s1s7;s11s14;s9;s7;s13;s16s18;s16;s5s19;s20;s2s21s22;s2;s6;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s17;s17;s17;s18;s18;s20;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.865749 0.000000 9.704618 4.032323 0.000000 11.112964 2.388910 2.195244 0.000000 9.927794 2.781631 1.251008 1.251106 0.000000 3.474059 7.933252 6.279457 7.822380 6.598044 0.000000 2.433058 8.514924 7.381864 8.716881 7.546148 1.543201 0.000000 4.840636 6.460981 4.879735 6.323335 5.111117 1.527771 2.534010 0.000000 5.225476 5.711420 5.149707 6.116538 5.016524 2.502067 2.990252 1.560436 0.000000 3.032474 8.036849 7.613871 8.633640 7.543025 2.479300 1.524544 2.993688 2.594506 0.000000 3.578517 9.047618 6.811363 8.608858 7.363088 1.524314 2.419902 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4.955274 2.176478 6.558726 6.284785 3.228356 5.397542 1.110362 2.151871 4.430024 2.880714 4.840746 4.214414 5.956912 4.842871 2.683949 4.267787 6.327757 6.748942 4.757722 4.521889 4.904137 5.703035 2.394728 3.078273 6.870575 6.901138 4.772142 5.408592 6.437195 0.000000 8.312527 5.040332 2.322675 3.816437 2.734693 4.742693 6.040817 3.487322 3.907467 6.322086 5.322053 5.425150 2.182765 7.134770 6.797660 3.370266 6.471628 1.103647 2.161044 4.537585 2.771489 4.857126 4.139429 6.125194 4.897234 3.769902 4.051037 6.516342 7.336767 5.030205 5.391339 5.685877 5.975134 2.588405 2.432582 7.130629 7.568568 5.976811 6.587024 7.520046 1.765740 0.000000 7.152539 4.605271 6.117391 6.001676 5.347707 5.167721 5.121253 4.222367 2.760789 4.066383 6.674567 2.602993 4.967250 6.546870 7.403667 2.176375 5.510467 4.758934 3.442696 1.093363 3.864397 2.151453 3.412926 5.257415 5.232471 4.428060 3.134297 4.371225 4.466202 7.187928 6.948829 2.718781 2.032552 6.022973 5.080601 7.876219 8.297075 4.839246 6.427951 5.920429 5.329931 5.476518 0.000000 9.578505 2.698765 5.563216 5.001551 4.631223 7.234813 7.402246 5.987659 4.751910 6.504911 8.643007 4.981618 6.294957 8.885813 9.593231 3.469896 7.594372 5.483342 3.957203 2.184467 3.417273 1.094512 2.166296 3.161952 7.353195 6.023360 5.120262 6.830031 6.900793 9.027417 8.778871 4.857874 4.520692 7.325234 6.455096 10.092127 10.460304 6.736946 8.393856 8.062169 5.919356 5.922412 2.489583 0.000000 12.757676 2.063516 5.224204 3.807159 4.294822 9.887069 10.348747 8.392604 7.669938 9.831417 11.007103 8.285184 8.194118 11.866818 12.259370 6.142774 10.258676 6.820917 5.667516 5.458754 4.320465 4.098756 3.326550 1.099811 10.177715 8.169465 8.151514 10.279192 10.328421 11.214352 10.883829 7.962877 8.133708 8.971858 8.534959 12.840386 13.013908 9.253370 10.783266 10.874253 6.849975 6.875261 6.186310 3.918712 0.000000 11.430620 2.143888 5.581664 4.100652 4.438913 8.851223 9.090921 7.428519 6.578921 8.474584 10.059472 6.929215 7.545487 10.628767 11.187421 5.135136 8.925217 6.348388 5.016263 4.245210 3.923300 2.964341 2.717141 1.106988 9.195506 7.145942 7.171537 8.997999 8.850220 10.420066 9.938111 6.501399 6.732367 8.396677 7.953380 11.824866 11.925371 7.904104 9.541501 9.429606 6.390004 6.679810 4.812772 2.646692 1.807138 0.000000 11.605886 2.121796 4.527154 2.608435 3.359937 8.707174 9.152484 7.199836 6.703703 8.828307 9.712410 7.327093 7.068911 10.665903 10.994535 5.240371 8.890654 5.684270 4.659206 4.811894 3.417935 3.688712 2.778372 1.104505 9.153851 6.804781 7.365866 9.409110 9.332423 9.970628 9.462487 6.870885 7.387297 7.750247 7.603088 11.666100 11.661269 7.852929 9.316774 9.534386 5.496997 5.901236 5.639977 3.876580 1.809224 1.817141 0.000000 0.5937382 0.1165528 0.1035564 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 272 273 273 273 273 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 18145 NPrTT= 92379 LenC2= 15530 LenP2D= 49015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 2.60D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 272 273 273 273 273 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1091.33915255573 -1091.43610364998 -0.096951094249 -1088.89568342501 2.540420224975 -1091.73347615767 -2.837792732660 -1091.50184671470 0.231629442970 -1091.81991717351 -0.318070458814 -1091.83837831889 -0.018461145380 -1091.89907604992 -0.060697731029 -1091.92267253146 -0.023596481543 -1091.92537708706 -0.002704555598 -1091.92553639881 -0.000159311748 -1091.92555388838 -0.000017489572 -1091.92586576081 -0.000311872426 -1091.92582964525 0.000036115554 -1091.92587514920 -0.000045503944 -1091.92587690098 -0.000001751783 -1091.92587692176 -0.000000020782 -1091.92587727434 -0.000000352578 -1091.92587729688 -0.000000022544 -1091.92587729820 -0.000000001312 -1091.92587729840 -0.000000000201 -1091.92587729853 -0.000000000131 -1091.92587730 22 1.088423102836e+03 -6.836216248425e+03 2.511304646992e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289633. IVT= 267464 IEndB= 267464 NGot= 939524096 MDV= 97054272 LenX= 97054272 LenY= 96972035 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.64150642e-01 -7.69904969e-01 4.54436907e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.039210514 -0.032039372 -0.004729999 0.017504266 -0.016253280 -0.024311654 -0.010390469 0.055261149 0.007642637 0.053081617 0.008785307 0.007647748 -0.002627644 -0.012857777 -0.002136719 0.015240798 0.001278957 0.010402184 0.003424096 0.004119279 -0.011302666 -0.003863270 0.002337434 -0.013557528 -0.002935789 0.000703753 0.007184260 -0.001395722 -0.005846259 -0.001099728 0.002283337 0.013498758 -0.003586446 0.003671144 0.000529712 0.000923246 -0.007868258 -0.013858446 0.006840942 0.007384906 0.006894904 0.006120448 0.012206504 0.003154144 0.006989387 -0.006961983 0.000141173 -0.001884895 -0.000627951 0.002337086 0.004518093 -0.027870658 0.002971854 -0.020936293 -0.006707744 0.014311342 0.003720620 -0.000196478 -0.003618200 -0.001162105 -0.014679796 -0.009263344 -0.000756020 -0.008074580 -0.012311862 -0.004025452 0.006580292 -0.014180124 0.002877322 0.010044628 -0.003603399 0.015133298 -0.001468149 -0.005124548 -0.006216406 0.001251522 -0.001381781 0.007985619 -0.004812275 0.003614166 -0.007690529 -0.002423370 0.001530120 -0.006499561 -0.002294476 -0.005260114 0.002760759 0.003302523 0.005813973 -0.001773280 0.001590692 0.002175583 0.006181720 0.002650830 -0.000713480 0.006787130 0.003285033 -0.005344984 -0.003322037 -0.002425088 0.005142271 0.002375305 -0.001230718 -0.000907791 -0.007153010 -0.006233613 0.002418903 -0.004802318 -0.010189892 0.001655011 -0.000079803 0.006641449 -0.000457442 0.000919576 -0.000997150 0.006362844 0.002859304 -0.003553325 -0.004897220 -0.000721591 0.007011036 0.006559750 0.001207875 0.011668794 0.003593176 0.008734668 -0.005665138 -0.003696184 0.000227302 0.005739668 -0.002405533 -0.000016496 0.003690006 0.003050007 -0.002185397 -0.000832986 -0.009182592 0.004900942 -0.002716107 0.004963079 0.005009549 0.055261149 0.010647828 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1091.97074946259 -1091.97077083744 -0.000021374854 -1091.97076940024 0.000001437202 -1091.97077088101 -0.000001480770 -1091.97077086761 0.000000013400 -1091.97077116999 -0.000000302372 -1091.97077118431 -0.000000014328 -1091.97077118482 -0.000000000505 -1091.97077118474 0.000000000078 -1091.97077118484 -0.000000000098 -1091.97077118 10 1.086694151389e+03 -6.759007860898e+03 2.473657567441e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289633. IVT= 267464 IEndB= 267464 NGot= 939524096 MDV= 97054272 LenX= 97054272 LenY= 96972035 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.805427 -18.805071 -18.791137 -18.760794 -14.212672 -9.988935 -9.985026 -9.968757 -9.949770 -9.945010 -9.933771 -9.925716 -9.925364 -9.923352 -9.923172 -9.914440 -9.914026 -9.912120 -9.911743 -9.909079 -9.908243 -9.905987 -9.903766 -9.900918 -1.112698 -0.969928 -0.956040 -0.955883 -0.818913 -0.797615 -0.758881 -0.743861 -0.724692 -0.700262 -0.691665 -0.661657 -0.649271 -0.636801 -0.617182 -0.604087 -0.586884 -0.565433 -0.555186 -0.528688 -0.516163 -0.507288 -0.485921 -0.479829 -0.469427 -0.462944 -0.450113 -0.441134 -0.432960 -0.429789 -0.421943 -0.414521 -0.411316 -0.410712 -0.397781 -0.395336 -0.394295 -0.389784 -0.370966 -0.366892 -0.363828 -0.355253 -0.352833 -0.348537 -0.346163 -0.340302 -0.331208 -0.325420 -0.316306 -0.311678 -0.306243 -0.302566 -0.297512 -0.292967 -0.284969 -0.281729 -0.271147 -0.264193 -0.259619 -0.253444 -0.240753 -0.231755 -0.217662 -0.198213 -0.133631 -0.068999 -0.058836 -0.053888 0.031072 0.053485 0.060868 0.063767 0.070217 0.077912 0.084733 0.089361 0.096688 0.098897 0.102196 0.103787 0.108622 0.115204 0.120184 0.122135 0.126275 0.137885 0.139209 0.143716 0.147805 0.151242 0.153409 0.155969 0.162994 0.164888 0.171310 0.172220 0.178346 0.181757 0.186669 0.191168 0.196094 0.199737 0.209700 0.210380 0.214421 0.217733 0.220460 0.223531 0.227156 0.231496 0.238977 0.247766 0.250367 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33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 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 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-18.4949456,9.6400065,8.8549391,-23.512807,3.7091593,-1.3819211 C01 [X(C19H23N1O4)] -0.4069771 -0.7069344 0.4679619 @ 0.000013464 -0.000004885 -0.000050251 -0.000024929 -0.000099319 0.000195312 0.000047669 0.000080930 -0.000057054 0.000025794 0.000100216 -0.000071347 -0.000123443 -0.000017931 0.000204233 -0.000048627 0.000057432 0.000016130 0.000004402 0.000031062 0.000114867 0.000092561 0.000074221 -0.000065188 0.000031165 0.000019682 -0.000018655 -0.000000669 -0.000046859 -0.000045413 0.000063915 -0.000024903 -0.000011748 -0.000019858 -0.000022785 0.000005977 -0.000097351 -0.000074650 0.000031543 -0.000038279 0.000037336 0.000122554 0.000001851 -0.000013189 -0.000070690 -0.000001193 0.000028041 0.000003253 -0.000020829 -0.000010583 -0.000071896 -0.000005489 0.000019705 -0.000033382 -0.000021226 -0.000023944 -0.000025953 0.000034477 -0.000010344 -0.000007978 0.000028347 -0.000099268 -0.000082661 -0.000057846 0.000004063 0.000005823 0.000116472 -0.000003452 -0.000011559 -0.000090245 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AuxInfo=1/0/N:17,24,13,18,20,11,22,15,12,10,16,9,8,19,6,23,14,21,7,5,1,3,4,2/E:(22,23)/CRV:5.3,7.3,11.3,14.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:47O1OO1O1NCCCCCCCCC3CC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s8;s7;s6;s9s10;s8;s1s7;s11s14;s9;s7;s13;s16s18;s16;s5s19;s20;s2s21s22;s2;s6;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s17;s17;s17;s18;s18;s20;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000100580 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H23NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.2075999999998 0 1 AuxInfo=1/0/N:17,24,13,18,20,11,22,15,12,10,16,9,8,19,6,23,14,21,7,5,1,3,4,2/E:(22,23)/CRV:5.3,7.3,11.3,14.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:47O1OO1O1NCCCCCCCCC3CC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s8;s7;s6;s9s10;s8;s1s7;s11s14;s9;s7;s13;s16s18;s16;s5s19;s20;s2s21s22;s2;s6;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s17;s17;s17;s18;s18;s20;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23594.inp" -scrdir="/scratch/" chk=000100580-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000100580 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000278 0.000064 0.066655 0.020377 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.445141e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2106.6853656036 286 668 286 88 88 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 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 0 306.2075999999998 AuxInfo=1/0/N:17,24,13,18,20,11,22,15,12,10,16,9,8,19,6,23,14,21,7,5,1,3,4,2/E:(22,23)/CRV:5.3,7.3,11.3,14.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:47O1OO1O1NCCCCCCCCC3CC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s8;s7;s6;s9s10;s8;s1s7;s11s14;s9;s7;s13;s16s18;s16;s5s19;s20;s2s21s22;s2;s6;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s17;s17;s17;s18;s18;s20;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.021161 0.000000 10.410444 3.699460 0.000000 10.852798 2.888876 2.277978 0.000000 10.110542 2.780101 1.289095 1.290341 0.000000 3.578950 8.039413 6.890151 7.534673 6.707289 0.000000 2.497464 8.617661 8.028698 8.361390 7.650001 1.558833 0.000000 4.949934 6.558220 5.480601 6.013600 5.200505 1.537479 2.567762 0.000000 5.294188 5.801534 5.521655 5.970835 5.098622 2.511236 2.991009 1.563119 0.000000 3.086369 8.113051 8.095496 8.381280 7.627779 2.527803 1.541078 3.037959 2.601458 0.000000 3.691558 9.194438 7.571358 8.279005 7.515585 1.552596 2.455676 2.688730 3.987350 3.821984 0.000000 4.598866 6.592070 6.912817 7.042030 6.323391 2.945193 2.544582 2.598661 1.559758 1.554185 4.434597 0.000000 6.150719 6.292843 4.418736 5.413140 4.459747 2.574620 3.957245 1.540656 2.520651 4.453383 3.221532 3.930811 0.000000 1.253995 10.101079 9.265024 9.749777 9.003043 2.393817 1.540938 3.810425 4.382006 2.626092 2.476098 3.962227 4.961525 0.000000 2.492592 10.445086 9.050345 9.728948 8.959466 2.427166 2.502382 3.893079 4.888616 3.843264 1.556862 4.924484 4.648589 1.547040 0.000000 6.793769 4.263880 4.408983 4.653633 3.807779 3.889865 4.425784 2.558453 1.538786 3.980903 5.232566 2.594478 2.924051 5.873013 6.307762 0.000000 3.224018 8.722735 8.291712 8.237862 7.748430 2.615387 1.563452 3.131361 3.709586 2.554964 3.081427 3.125382 4.553741 2.460056 3.236208 4.843471 0.000000 7.468931 4.985422 2.991910 3.883840 2.933063 3.929783 5.108288 2.543246 3.031350 5.402611 4.631293 4.482099 1.541545 6.297763 6.091497 2.587696 5.435946 0.000000 7.690362 3.758672 3.045084 3.474063 2.518703 4.399440 5.256165 2.898344 2.581148 5.135681 5.467636 3.879441 2.568238 6.636798 6.774177 1.428520 5.561909 1.526917 0.000000 7.526020 3.730824 5.040697 4.940459 4.254823 5.054629 5.288114 3.858295 2.568325 4.497232 6.483664 2.967748 4.340924 6.762254 7.417742 1.420285 5.623112 3.872269 2.451449 0.000000 9.045874 2.437328 2.389643 2.371463 1.485422 5.810650 6.595647 4.296812 3.863660 6.373074 6.850842 4.988011 3.886553 8.015888 8.178888 2.437509 6.776081 2.554548 1.420497 2.771130 0.000000 8.917704 2.459325 4.677838 4.269061 3.759319 6.329650 6.638334 5.009571 3.879571 5.893383 7.689526 4.352015 5.232872 8.130308 8.722713 2.478706 6.852623 4.389647 2.863472 1.407522 2.423382 0.000000 9.618278 1.404071 3.453619 2.946372 2.466659 6.662676 7.218349 5.199283 4.402738 6.724311 7.861072 5.215080 5.060933 8.700240 9.073063 2.864377 7.371505 3.880846 2.497270 2.433242 1.415860 1.408818 0.000000 11.699260 1.479803 4.740456 3.231849 3.656031 8.866584 9.286804 7.379408 6.669828 8.794377 9.992923 7.252916 7.274651 10.810379 11.224055 5.159120 9.165431 5.944973 4.741538 4.501752 3.463511 3.199486 2.444476 0.000000 3.668074 8.239548 7.065541 7.967398 7.007818 1.116330 2.152967 2.140608 2.653214 2.652549 2.149986 3.167628 2.820413 2.653971 2.698850 4.079617 3.535697 4.247800 4.657785 5.185829 6.067539 6.483536 6.873674 9.200088 0.000000 5.239981 6.494498 5.556159 5.699756 5.100227 2.175669 2.798467 1.111049 2.193532 3.418179 2.998585 2.882932 2.160053 4.108439 4.216002 2.821300 2.754170 2.707545 3.026530 4.016313 4.281673 5.053798 5.173048 7.120073 3.068923 0.000000 5.348620 6.187568 5.737019 6.537928 5.516345 2.701955 3.351849 2.147755 1.115334 2.836191 4.159301 2.157980 2.703067 4.503392 4.948585 2.147769 4.418092 3.407140 3.066732 3.035108 4.314465 4.303012 4.838734 7.220611 2.362295 3.074720 0.000000 3.122564 8.468962 8.344826 8.881477 8.006290 2.788321 2.173406 3.463715 2.916625 1.108743 4.056236 2.190398 4.659775 2.808368 3.938224 4.335169 3.505954 5.721591 5.488042 4.841361 6.743863 6.243147 7.093648 9.285392 2.444454 4.111939 2.705957 0.000000 3.029736 8.728669 9.019372 9.123798 8.456234 3.503364 2.193884 4.035027 3.549205 1.105931 4.631054 2.193935 5.503304 2.965923 4.402897 4.780660 2.749783 6.378543 6.006919 5.068063 7.159556 6.419913 7.370508 9.285649 3.688391 4.233345 3.848066 1.775974 0.000000 4.535819 9.348841 7.335831 8.304485 7.467679 2.224545 3.435215 3.100284 4.430295 4.655524 1.103466 5.152323 3.098082 3.383993 2.220583 5.560568 4.160443 4.546659 5.591840 6.893013 6.948618 8.029593 8.066134 10.248146 2.448768 3.563377 4.424751 4.718533 5.552398 0.000000 4.226275 9.183982 7.535106 8.013444 7.397785 2.206740 2.860930 2.917296 4.358328 4.318466 1.106093 4.774569 3.450442 3.041555 2.211407 5.431024 2.895075 4.637996 5.534350 6.684441 6.841259 7.808638 7.887812 9.856365 3.083109 2.811654 4.767012 4.781250 5.026930 1.779769 0.000000 4.994176 6.444254 7.003495 6.782002 6.250446 3.458814 2.886265 2.941576 2.190802 2.198838 4.796981 1.107634 4.324325 4.365192 5.336789 2.804172 2.871121 4.655705 3.984049 3.026279 4.952256 4.267717 5.107732 6.894078 3.960101 2.792424 3.077691 3.103476 2.487836 5.610851 4.892507 0.000000 5.216514 6.478525 7.250421 7.377939 6.636294 3.905417 3.481735 3.545104 2.197426 2.162818 5.428025 1.106118 4.708846 4.761417 5.822390 2.859965 4.124850 5.123628 4.274170 2.748743 5.205162 4.086258 5.167711 7.153686 3.903898 3.907036 2.460138 2.447320 2.520948 6.087418 5.846012 1.771437 0.000000 6.258797 7.139162 4.855415 5.877664 5.022499 2.795024 4.254078 2.191755 3.496057 5.064184 2.859319 4.769427 1.105979 5.020698 4.384704 3.977096 4.730875 2.168559 3.490451 5.397068 4.703848 6.249877 5.970713 8.066081 3.154436 2.557373 3.685022 5.292054 6.087731 2.506744 2.939959 5.091179 5.642405 0.000000 6.257953 6.539342 4.634927 5.967441 4.863892 2.846680 4.279832 2.172117 2.711893 4.590553 3.565175 4.160554 1.109313 5.141507 4.827027 3.198797 5.181973 2.186084 2.980882 4.525972 4.245962 5.437777 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3.905835 2.233670 4.226142 3.857635 3.050111 4.629426 3.339373 2.221889 3.790816 4.602609 5.047524 5.122621 4.538053 0.000000 3.528829 9.266030 8.474857 8.444593 8.004587 2.870071 2.232452 3.469947 4.409037 3.531224 2.760134 4.100040 4.675499 2.676217 2.956984 5.490880 1.104658 5.597308 5.982290 6.413368 7.200045 7.584078 7.942837 9.695333 3.883933 2.979243 5.098755 4.371801 3.791595 3.811901 2.254240 3.847723 5.146907 4.593358 5.390663 4.052654 3.014230 1.781028 0.000000 3.045845 9.420875 9.276604 9.107086 8.665303 3.551542 2.190493 4.148905 4.490409 2.804165 3.988571 3.569858 5.615483 2.715798 3.780732 5.612665 1.104758 6.470564 6.464367 6.199749 7.624841 7.431176 8.083639 9.777527 4.332578 3.793631 5.160615 3.754404 2.545858 5.088883 3.841550 3.229456 4.401954 5.827087 6.189302 4.730867 3.969895 1.786603 1.784974 0.000000 7.758207 5.220958 3.176054 3.578556 2.953421 4.296246 5.374029 2.940794 3.679971 5.848387 4.777138 4.955274 2.176478 6.558726 6.284785 3.228355 5.397541 1.110363 2.151870 4.430024 2.880714 4.840746 4.214414 5.956912 4.842871 2.683949 4.267787 6.327758 6.748941 4.757723 4.521890 4.904137 5.703035 2.394728 3.078273 6.870575 6.901138 4.772142 5.408593 6.437195 0.000000 8.312527 5.040331 2.322675 3.816436 2.734692 4.742693 6.040817 3.487322 3.907466 6.322086 5.322052 5.425149 2.182765 7.134769 6.797660 3.370266 6.471628 1.103647 2.161044 4.537585 2.771489 4.857125 4.139429 6.125194 4.897234 3.769902 4.051037 6.516343 7.336766 5.030205 5.391339 5.685877 5.975134 2.588405 2.432581 7.130630 7.568569 5.976811 6.587025 7.520046 1.765740 0.000000 7.152539 4.605271 6.117393 6.001676 5.347708 5.167721 5.121253 4.222367 2.760789 4.066383 6.674567 2.602992 4.967251 6.546870 7.403666 2.176376 5.510466 4.758934 3.442697 1.093363 3.864398 2.151453 3.412926 5.257416 5.232470 4.428060 3.134298 4.371225 4.466202 7.187929 6.948829 2.718781 2.032551 6.022973 5.080601 7.876219 8.297075 4.839246 6.427951 5.920429 5.329931 5.476518 0.000000 9.578505 2.698764 5.563217 5.001551 4.631223 7.234813 7.402246 5.987658 4.751910 6.504911 8.643007 4.981618 6.294957 8.885813 9.593230 3.469896 7.594371 5.483341 3.957203 2.184466 3.417272 1.094511 2.166295 3.161952 7.353194 6.023360 5.120262 6.830031 6.900793 9.027416 8.778870 4.857873 4.520692 7.325233 6.455096 10.092127 10.460304 6.736946 8.393856 8.062168 5.919355 5.922411 2.489583 0.000000 12.757677 2.063516 5.224204 3.807160 4.294822 9.887070 10.348747 8.392604 7.669938 9.831417 11.007103 8.285184 8.194119 11.866819 12.259370 6.142775 10.258676 6.820916 5.667516 5.458755 4.320465 4.098756 3.326550 1.099812 10.177715 8.169466 8.151515 10.279192 10.328421 11.214352 10.883830 7.962877 8.133708 8.971858 8.534959 12.840387 13.013908 9.253370 10.783266 10.874253 6.849975 6.875261 6.186311 3.918713 0.000000 11.430620 2.143887 5.581663 4.100653 4.438913 8.851223 9.090921 7.428518 6.578921 8.474583 10.059471 6.929214 7.545487 10.628766 11.187421 5.135136 8.925216 6.348387 5.016262 4.245210 3.923298 2.964341 2.717141 1.106988 9.195505 7.145942 7.171537 8.997999 8.850220 10.420066 9.938110 6.501399 6.732367 8.396676 7.953379 11.824866 11.925371 7.904103 9.541501 9.429606 6.390003 6.679810 4.812772 2.646691 1.807138 0.000000 11.605887 2.121796 4.527155 2.608436 3.359937 8.707174 9.152484 7.199836 6.703703 8.828308 9.712410 7.327093 7.068912 10.665903 10.994535 5.240372 8.890653 5.684270 4.659206 4.811895 3.417934 3.688713 2.778373 1.104505 9.153851 6.804782 7.365867 9.409111 9.332423 9.970629 9.462487 6.870886 7.387297 7.750247 7.603088 11.666100 11.661269 7.852929 9.316775 9.534387 5.496997 5.901236 5.639978 3.876580 1.809224 1.817141 0.000000 C19H23NO4 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 0 306.2075999999998 AuxInfo=1/0/N:17,24,13,18,20,11,22,15,12,10,16,9,8,19,6,23,14,21,7,5,1,3,4,2/E:(22,23)/CRV:5.3,7.3,11.3,14.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:47O1OO1O1NCCCCCCCCC3CC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s8;s7;s6;s9s10;s8;s1s7;s11s14;s9;s7;s13;s16s18;s16;s5s19;s20;s2s21s22;s2;s6;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s17;s17;s17;s18;s18;s20;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5937382 0.1165528 0.1035564 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= 18145 NPrTT= 92379 LenC2= 15530 LenP2D= 49015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 2.60D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 273 273 273 273 273 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1091.39852703854 -1091.48612416013 -0.087597121588 -1089.00757302552 2.478551134610 -1091.76732286644 -2.759749840925 -1091.76890571064 -0.001582844196 -1091.73447944117 0.034426269468 -1091.92024377099 -0.185764329814 -1091.91013794173 0.010105829258 -1091.94394932246 -0.033811380732 -1091.97037068737 -0.026421364912 -1091.97048527036 -0.000114582989 -1091.97052403934 -0.000038768977 -1091.97052743063 -0.000003391288 -1091.97076892512 -0.000241494490 -1091.97076955445 -0.000000629333 -1091.97076940709 0.000000147361 -1091.97076971551 -0.000000308423 -1091.97076983692 -0.000000121406 -1091.97076986912 -0.000000032201 -1091.97076986987 -0.000000000752 -1091.97076987020 -0.000000000332 -1091.97076987018 0.000000000018 -1091.97076987 22 1.086694155292e+03 -6.759007787014e+03 2.473657496248e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290109. IVT= 267940 IEndB= 267940 NGot= 939524096 MDV= 97053796 LenX= 97053796 LenY= 96971559 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= 41041 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523336 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854036014. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 4.06D+02 9.19D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 2.04D+02 3.90D+00. 141 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 6.45D-01 6.27D-02. 141 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 3.64D-04 1.47D-03. 87 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 4.58D-08 1.24D-05. 7 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 3.49D-12 1.65D-07. 3 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 1.77D-15 4.08D-09. InvSVY: IOpt=1 It= 1 EMax= 7.46D-14 Solved reduced A of dimension 661 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.425 -3.479 220.379 14.533 0.081 150.537 447.752 8.854 436.018 52.766 -15.358 322.368 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6272.200S 2017-07-25T14:21:27.000+02:00 -18.80543 -18.80508 -18.79114 -18.76079 -14.21267 -9.98893 -9.98503 -9.96876 -9.94977 -9.94502 -9.93378 -9.92572 -9.92537 -9.92335 -9.92317 -9.91444 -9.91402 -9.91212 -9.91174 -9.90908 -9.90824 -9.90599 -9.90376 -9.90092 -1.11270 -0.96993 -0.95604 -0.95588 -0.81891 -0.79761 -0.75888 -0.74386 -0.72469 -0.70026 -0.69167 -0.66166 -0.64927 -0.63680 -0.61718 -0.60409 -0.58688 -0.56543 -0.55519 -0.52869 -0.51616 -0.50729 -0.48592 -0.47983 -0.46943 -0.46294 -0.45012 -0.44113 -0.43296 -0.42979 -0.42195 -0.41452 -0.41132 -0.41071 -0.39778 -0.39534 -0.39429 -0.38978 -0.37097 -0.36689 -0.36383 -0.35525 -0.35283 -0.34854 -0.34616 -0.34030 -0.33121 -0.32542 -0.31631 -0.31168 -0.30624 -0.30257 -0.29751 -0.29297 -0.28497 -0.28173 -0.27115 -0.26419 -0.25962 -0.25345 -0.24075 -0.23176 -0.21766 -0.19821 -0.13363 -0.06900 -0.05884 -0.05389 0.03107 0.05348 0.06087 0.06376 0.07022 0.07791 0.08473 0.08936 0.09669 0.09890 0.10220 0.10379 0.10862 0.11521 0.12019 0.12213 0.12628 0.13789 0.13921 0.14372 0.14781 0.15124 0.15341 0.15597 0.16300 0.16489 0.17131 0.17223 0.17835 0.18176 0.18667 0.19117 0.19609 0.19974 0.20970 0.21038 0.21442 0.21773 0.22045 0.22353 0.22716 0.23150 0.23897 0.24777 0.25038 0.26026 0.26229 0.26619 0.27221 0.27641 0.28293 0.28720 0.29143 0.29972 0.30789 0.31100 0.31775 0.32530 0.32943 0.33596 0.33918 0.34665 0.35331 0.35727 0.36498 0.37024 0.37408 0.37959 0.38657 0.39146 0.39698 0.40278 0.40927 0.41277 0.42318 0.42668 0.43376 0.44488 0.45101 0.45633 0.46726 0.47238 0.47711 0.48619 0.49110 0.50189 0.50861 0.51113 0.52798 0.53047 0.53421 0.54140 0.54660 0.55962 0.57642 0.57882 0.58546 0.59024 0.60042 0.61138 0.61585 0.62699 0.63939 0.65688 0.66189 0.68418 0.69670 0.70970 0.72862 0.74569 0.75385 0.78885 0.79516 0.81299 0.81530 0.83600 0.83723 0.85411 0.85864 0.87307 0.88206 0.88433 0.90187 0.90833 0.92263 0.93495 0.94535 0.94845 0.96108 0.96179 0.97012 0.98153 1.00288 1.00988 1.01440 1.03943 1.05794 1.06729 1.07114 1.08295 1.10231 1.10886 1.11508 1.12873 1.13399 1.14592 1.16455 1.16866 1.17930 1.18879 1.19486 1.20706 1.22501 1.24237 1.25624 1.26352 1.29824 1.32051 1.34114 1.36756 1.42370 1.43395 1.47142 1.50788 1.59585 1.61910 1.62945 1.68336 1.70592 1.76629 22.30686 22.45258 22.51732 22.54401 22.56780 22.56869 22.58945 22.59807 22.61922 22.63942 22.65395 22.67763 22.67834 22.69351 22.70989 22.72579 22.74160 22.74877 22.80338 31.32515 41.46501 41.51877 41.54822 41.56117 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 O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.177867 -0.281630 -0.189223 -0.186548 0.018461 -0.141842 0.298713 -0.091275 -0.185066 -0.525669 -0.548046 -0.479547 -0.514942 0.043084 -0.508215 0.297303 -0.794328 -0.559805 0.146941 -0.357090 0.089204 -0.403157 0.208328 -0.515864 0.217764 0.242594 0.221362 0.216548 0.229752 0.234308 0.219244 0.224289 0.199117 0.226712 0.220305 0.249457 0.249382 0.233850 0.229880 0.242605 0.234770 0.278258 0.232261 0.252108 0.239274 0.212918 0.251320 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O N C C C C C C C C C C C C C C C C C C C -0.177867 -0.281630 -0.189223 -0.186548 0.018461 0.075922 0.298713 0.151319 0.036296 -0.079369 -0.094494 -0.056142 -0.067925 0.043084 -0.009377 0.297303 -0.087993 -0.046777 0.146941 -0.124829 0.089204 -0.151049 0.208328 0.187648 0.00000 -4.04700351e-01 -7.26997757e-01 4.37951759e-01 2.91425201e+02 -3.47921262e+00 2.20379160e+02 1.45331574e+01 8.06746416e-02 1.50536668e+02 -3.6510 -0.0009 -0.0006 -0.0003 2.0921 9.3597 28.4008 36.5705 64.0792 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.3236 36.5071 64.0681 72.1131 78.2339 84.0970 116.1459 118.3842 144.9480 149.6341 172.5145 177.1131 195.3322 204.6650 224.9590 238.1749 244.1911 271.4776 277.6320 302.5590 322.2710 358.5170 364.8467 388.9155 401.2619 412.7060 445.2694 463.6459 479.6258 501.0751 512.0149 542.3588 563.0693 572.2288 585.1867 592.5345 633.0522 661.1016 673.9336 702.1799 709.3960 755.3609 767.5595 813.4232 816.5879 822.4812 835.0223 848.6863 858.4082 874.8034 905.2027 932.9414 945.8807 951.6416 972.4875 987.2393 1000.1187 1009.1040 1011.1586 1028.6481 1052.0169 1060.6227 1078.9793 1088.0163 1106.3694 1116.9313 1124.5531 1131.1046 1142.8519 1151.2410 1161.6661 1172.0370 1179.6469 1197.3117 1206.4168 1224.6766 1232.7759 1241.7530 1244.0646 1245.1740 1250.7209 1255.8444 1261.5526 1286.4244 1291.0575 1293.9786 1315.9537 1322.2255 1328.4766 1331.9509 1344.7271 1351.0601 1355.6346 1373.5227 1378.7880 1383.9256 1400.1888 1427.9988 1429.1909 1455.6167 1458.3881 1459.6796 1470.0962 1471.2813 1474.0138 1474.4221 1479.1435 1488.8926 1491.5051 1567.5548 1600.2237 1655.2029 2902.7607 2907.7399 2961.9149 2963.9671 2972.6738 2976.8465 2979.9535 2985.4770 2989.6025 2999.6794 3007.1058 3037.4609 3040.4049 3049.7517 3055.4035 3057.4687 3072.6976 3073.8850 3080.2589 3091.0552 3130.8169 3148.6427 3169.9073 4.0593 5.6769 3.6741 4.6557 8.6223 3.5090 4.7293 2.5731 1.1821 2.2303 3.8976 3.0532 2.6189 2.1736 2.4936 3.0910 3.7123 3.5115 2.5438 5.2330 3.1854 2.7829 3.1888 4.7361 4.4381 4.2577 3.9874 4.3862 2.8931 4.3030 3.3604 2.1719 3.5685 3.5026 3.5219 5.4832 3.4500 5.5004 4.2387 3.2017 4.9425 5.3153 4.8295 2.2776 2.0280 1.8015 1.7405 2.8979 2.1499 2.8713 2.9741 1.9699 1.8118 1.4224 2.5385 2.5962 2.0652 2.0689 2.2772 2.3445 2.3948 2.8107 2.7314 2.1654 1.2647 2.2505 2.0017 2.0173 1.5724 1.3900 1.5304 1.6804 2.2111 1.3856 1.8930 1.9024 2.4853 1.8905 1.7975 4.0230 1.6253 1.5770 1.5495 1.3669 1.4820 1.3575 1.3682 1.4537 1.4794 1.6117 1.4755 1.5739 4.7246 1.7320 3.9990 1.2393 3.4241 1.0806 1.2508 1.0619 1.3052 1.0743 1.0901 1.1016 1.0540 1.0834 1.9294 1.0625 1.0759 7.1919 7.5042 12.0593 1.0816 1.0795 1.0766 1.0710 1.0317 1.0667 1.0620 1.0552 1.0423 1.0600 1.0646 1.0987 1.0972 1.1018 1.0928 1.0990 1.1022 1.1031 1.0995 1.0986 1.1022 1.0874 1.0959 0.0019 0.0045 0.0089 0.0143 0.0311 0.0146 0.0376 0.0212 0.0146 0.0294 0.0683 0.0564 0.0589 0.0536 0.0743 0.1033 0.1304 0.1525 0.1155 0.2822 0.1949 0.2107 0.2501 0.4221 0.4210 0.4273 0.4658 0.5555 0.3921 0.6365 0.5190 0.3764 0.6666 0.6757 0.7106 1.1343 0.8146 1.4164 1.1343 0.9301 1.4655 1.7868 1.6764 0.8879 0.7968 0.7180 0.7150 1.2298 0.9334 1.2947 1.4358 1.0102 0.9551 0.7589 1.4145 1.4909 1.2171 1.2413 1.3718 1.4616 1.5616 1.8629 1.8735 1.5103 0.9121 1.6542 1.4915 1.5207 1.2100 1.0854 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