Gaussian 09 GINC-KIMIK2064 CBGUSER 000178084 EM64L-G09RevD.01 14-Sep-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 298.2301999999998 0 1 AuxInfo=1/0/N:23,24,12,9,19,15,16,11,14,6,18,22,21,7,13,4,5,20,8,10,17,3,2,1/E:(1,2)/CRV:11.3,15.3,18.3,19.3,20.3,21.3/rA:53OONCCCCC3CC3CCC3CCCC3C3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s4;s5;s7s8;s3;s9s11;s8;s3;s7;s13s14;s1s10;s13;s15;s2s17s18;s19;s1s2;s21;s21;s4;s5;s6;s6;s7;s9;s9;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s18;s19;s19;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9041.inp" -scrdir="/scratch/" chk=000178084.chk nprocshared=4 mem=3GB #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 000178084 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 19 21 21 21 22 22 23 23 23 24 24 24 17 22 20 22 5 11 14 5 6 8 25 9 26 7 27 28 10 15 29 10 13 12 30 31 17 12 32 33 34 35 16 18 16 36 37 19 38 39 40 41 20 20 42 21 43 44 23 24 45 46 47 48 49 50 51 52 53 1.3566 1.4423 1.362 1.4428 1.4716 1.4695 1.4598 1.5354 1.5496 1.5053 1.099 1.5284 1.1004 1.5404 1.0921 1.0984 1.4978 1.5238 1.0965 1.4084 1.3997 1.5158 1.0939 1.0956 1.3701 1.5186 1.0952 1.0949 1.0938 1.0969 1.5053 1.4099 1.5362 1.0973 1.0985 1.5298 1.0953 1.0973 1.0988 1.0957 1.3727 1.3868 1.0863 1.54 1.0943 1.0978 1.5308 1.5294 1.0973 1.096 1.0961 1.0939 1.0953 1.0959 1.0954 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 17 20 5 5 11 5 5 5 6 6 8 3 3 3 4 4 9 4 4 4 7 7 27 6 6 6 10 10 15 4 4 10 5 5 5 12 12 30 7 7 8 3 3 3 12 12 32 9 9 9 11 11 34 8 8 16 3 3 3 16 16 36 7 7 7 19 19 38 13 13 13 14 14 40 1 1 10 13 13 20 15 15 15 21 21 43 2 2 17 19 19 19 23 23 24 1 1 1 2 2 46 21 21 21 48 48 49 21 21 21 51 51 52 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 22 22 11 14 14 6 8 25 8 25 25 4 9 26 9 26 26 7 27 28 27 28 28 10 15 29 15 29 29 10 13 13 12 30 31 30 31 31 8 17 17 12 32 33 32 33 33 11 34 35 34 35 35 16 18 18 16 36 37 36 37 37 19 38 39 38 39 39 14 40 41 40 41 41 10 20 20 20 42 42 21 43 44 43 44 44 17 18 18 23 24 45 24 45 45 2 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 100.9057 100.9579 108.989 117.8713 113.8622 113.0592 117.4424 109.1678 100.9648 107.8473 107.7423 117.5368 104.5202 104.9668 116.6344 105.6664 106.4735 106.7777 111.2736 110.0912 115.3671 107.3679 105.8686 100.3374 112.7603 109.8268 112.1749 110.609 110.7199 109.7839 128.7279 121.4235 102.3617 112.9491 112.0495 110.9081 109.9671 108.5091 112.0506 128.704 119.2411 105.9925 112.7295 110.6898 109.0473 111.1349 107.2875 103.2656 112.2988 110.0323 112.613 110.2564 108.3196 123.7515 117.9139 118.3166 116.7688 109.5386 107.5567 109.9365 107.8654 104.4184 111.2728 107.6735 111.2716 110.4362 109.5495 106.5162 116.9612 107.5067 108.2171 106.3674 111.0624 106.1326 127.3545 112.6905 119.9549 119.2755 120.6639 120.0579 113.3931 110.6731 109.3266 107.3231 109.3209 106.5627 112.1577 125.6916 122.1499 109.8122 112.4612 108.7118 109.6885 108.2588 107.7959 113.288 108.6855 108.6828 108.6741 108.6701 108.7546 111.8371 111.5658 110.5686 108.6539 106.3191 107.6691 111.2107 110.9676 110.6024 108.135 107.9943 107.7998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 22 22 17 17 17 22 22 20 20 20 11 11 11 14 14 14 5 5 5 14 14 14 5 5 5 11 11 11 6 6 6 8 8 8 25 25 25 5 5 5 8 8 8 25 25 25 5 5 6 6 25 25 3 3 3 4 4 4 26 26 26 4 4 4 27 27 27 28 28 28 6 6 15 15 29 29 6 6 6 10 10 10 29 29 29 4 4 13 13 4 4 10 10 5 5 5 30 30 30 31 31 31 7 7 8 8 3 3 3 32 32 32 33 33 33 8 8 8 18 18 18 8 8 16 16 3 3 3 36 36 36 37 37 37 7 7 7 38 38 38 39 39 39 1 1 10 10 13 13 42 42 15 15 15 43 43 43 44 44 44 19 19 19 24 24 24 45 45 45 19 19 19 23 23 23 45 45 45 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 17 17 22 22 22 20 20 22 22 22 5 5 5 5 5 5 11 11 11 11 11 11 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 10 10 10 10 13 13 13 13 12 12 12 12 12 12 12 12 12 17 17 17 17 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 18 18 18 18 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 10 20 2 46 47 17 18 1 46 47 4 9 26 4 9 26 12 32 33 12 32 33 16 36 37 16 36 37 3 9 26 3 9 26 3 9 26 7 27 28 7 27 28 7 27 28 10 13 10 13 10 13 12 30 31 12 30 31 12 30 31 10 15 29 10 15 29 10 15 29 8 17 8 17 8 17 19 38 39 19 38 39 19 38 39 7 17 7 17 16 18 16 18 11 34 35 11 34 35 11 34 35 1 20 1 20 9 34 35 9 34 35 9 34 35 14 40 41 14 40 41 20 42 20 42 13 40 41 13 40 41 13 40 41 21 43 44 21 43 44 21 43 44 2 18 2 18 2 17 2 17 23 24 45 23 24 45 23 24 45 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 53 179.7398 -0.1253 0.0524 -120.848 120.9458 -0.1152 179.5565 0.0367 120.9436 -120.8639 149.4531 18.3598 -93.507 17.6989 -113.3944 134.7388 5.5664 -113.6517 126.1756 139.4201 20.202 -99.9707 60.194 -65.5568 -178.4741 -69.3312 164.918 52.0007 175.3284 -59.3754 58.667 -67.6714 57.6247 175.6672 55.2875 -179.4164 -61.3739 157.0168 -76.287 40.7687 30.6704 157.3666 -85.5777 -82.1893 44.5069 161.5626 -142.4913 40.4435 -19.1134 163.8215 93.8261 -83.2391 -34.8281 -154.1385 82.9429 -166.4458 74.2438 -48.6747 75.9523 -43.3581 -166.2766 -30.1819 89.3289 -146.6762 -154.3996 -34.8888 89.1061 87.867 -152.6222 -28.6273 18.6097 -162.1631 -101.3251 77.902 134.5185 -46.2543 66.0923 -172.7556 -56.3816 178.4966 -60.3514 56.0227 -57.4088 63.7433 -179.8827 0.3825 -178.9263 177.6996 -1.6092 -2.3191 179.2541 -179.0825 2.4907 37.879 159.4571 -79.8039 158.6114 -79.8105 40.9285 -81.3646 40.2135 160.9525 0.9898 -179.1538 -179.8311 0.0253 -27.3709 -148.7369 90.1548 94.2414 -27.1246 -148.2329 -147.691 90.943 -30.1652 22.0797 141.5493 -104.2119 -159.4995 -40.0299 74.209 -1.8315 178.7679 179.6543 0.2538 -75.2892 164.6347 49.5828 50.2625 -69.8136 175.1345 163.5413 43.4653 -71.5866 177.0994 -62.2377 54.8411 57.5781 178.241 -64.6802 -59.4387 61.2242 178.303 0.1662 -179.5189 -179.71 0.6049 -179.315 0.3259 0.0893 179.7302 -57.3017 -179.7433 60.9685 -179.8398 57.7186 -61.5695 64.9597 -57.4819 -176.77 70.0706 -51.8602 -171.6554 -165.8583 72.211 -47.5842 -48.4797 -170.4104 69.7944 61.6231 -177.9609 -58.3705 -60.8883 59.5277 179.1181 -178.556 -58.14 61.4504 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 318 318 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 102969 LenC2= 17846 LenP2D= 55372. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 1.89D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00217 0.00231 0.00287 0.00358 0.00375 0.00477 0.00579 0.00665 0.00716 0.01035 0.01221 0.01385 0.01525 0.01649 0.01851 0.02099 0.02229 0.02330 0.02383 0.02793 0.02909 0.03097 0.03296 0.03317 0.03420 0.03528 0.03672 0.04074 0.04150 0.04305 0.04545 0.04596 0.04729 0.04778 0.04795 0.04906 0.04916 0.05100 0.05279 0.05384 0.05407 0.05469 0.05558 0.05578 0.05596 0.05786 0.05895 0.06037 0.06124 0.06255 0.06597 0.06669 0.06792 0.06946 0.07344 0.07603 0.08318 0.08400 0.08470 0.08686 0.08981 0.09208 0.09455 0.09811 0.09882 0.10122 0.11358 0.11618 0.11843 0.12356 0.12457 0.12713 0.13145 0.15472 0.15825 0.15859 0.15995 0.16002 0.16016 0.16050 0.16074 0.16402 0.16764 0.17001 0.18072 0.18908 0.20344 0.21083 0.21413 0.21842 0.23021 0.23248 0.24204 0.24786 0.25419 0.26570 0.26845 0.27173 0.27610 0.27850 0.28377 0.28623 0.28922 0.29388 0.29459 0.29576 0.29817 0.30396 0.31057 0.31973 0.33151 0.33314 0.33702 0.33793 0.33835 0.33854 0.33893 0.33912 0.33963 0.33988 0.34022 0.34038 0.34077 0.34144 0.34167 0.34176 0.34197 0.34200 0.34230 0.34237 0.34242 0.34277 0.34333 0.34350 0.34377 0.34450 0.34465 0.34642 0.34660 0.34992 0.35299 0.35397 0.36269 0.38069 0.38718 0.40636 0.41918 0.45232 0.46799 0.49402 0.49438 0.51604 RFO step: Lambda=-8.05169991D-08. 1 2 3 0.00135010 0.00000124 0.00000000 0.00000534 0.00000530 0.00000530 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 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 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 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 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 2.69715 2.80883 2.69279 2.80573 2.84133 2.82285 2.78958 2.92302 2.95872 2.89922 2.10026 2.93519 2.10571 2.95237 2.08739 2.08902 2.86949 2.94660 2.09491 2.70230 2.68085 2.92565 2.08644 2.09176 2.62797 2.93709 2.10377 2.09343 2.08542 2.09018 2.88333 2.70588 2.94540 2.08892 2.09272 2.91919 2.09115 2.09768 2.09659 2.09951 2.66454 2.63445 2.06778 2.93506 2.09775 2.10015 2.92533 2.92436 2.10075 2.09403 2.07898 2.08745 2.09317 2.09030 2.09288 2.09010 2.09075 1.81764 1.82343 1.90195 2.08582 2.01004 1.95216 2.05203 1.86023 1.80686 1.88974 1.89795 1.99217 1.82294 1.88374 2.04014 1.84558 1.87207 1.86275 1.95015 1.90634 1.96004 1.90913 1.87506 1.78009 1.99024 1.93759 1.95282 1.93492 1.86907 1.89897 2.25530 2.12794 1.77545 1.97597 1.92185 1.96013 1.93829 1.89101 1.96622 2.25934 2.05662 1.84428 1.94046 1.94271 1.91877 1.95042 1.86841 1.80500 1.97661 1.91609 1.95790 1.92538 1.88251 2.15534 2.07309 2.05476 2.03530 1.91049 1.86371 1.90824 1.88774 1.84890 1.96634 1.89151 1.90573 1.91527 1.91888 1.86305 2.01950 1.89620 1.91309 1.89535 1.89111 1.84019 2.24843 1.92650 2.10732 2.06779 2.10811 2.10728 2.00454 1.90680 1.90279 1.89131 1.89822 1.85432 1.92183 2.22665 2.13339 1.95762 1.92516 1.88005 1.92731 1.88526 1.88599 1.87743 1.90170 1.90330 1.90193 1.90348 1.97364 1.95447 1.92795 1.93588 1.88237 1.87932 1.88118 1.92993 1.94219 1.94356 1.87993 1.88111 1.88460 2.99244 -0.19616 0.30949 -1.74986 2.37155 0.18865 -3.00766 -0.30753 1.75167 -2.36948 2.60869 0.35980 -1.62845 0.24653 -2.00236 2.29258 0.06718 -2.01398 2.18780 2.46665 0.38548 -1.69593 1.12551 -1.05160 -3.04561 -1.19130 2.91479 0.92077 3.01364 -1.13560 0.94574 -1.18246 0.95148 3.03283 0.95138 3.08533 -1.11651 2.64541 -1.48891 0.58322 0.41933 2.56820 -1.64286 -1.59320 0.55567 2.62780 -2.41233 0.77671 -0.25021 2.93883 1.75646 -1.33768 -0.63737 -2.74433 1.41907 -2.85697 1.31926 -0.80053 1.35912 -0.74784 -2.86762 -0.42212 1.68618 -2.48404 -2.56481 -0.45651 1.65646 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0.00001 -0.00001 -0.00004 -0.00004 -0.00005 0.00004 -0.00002 0.00001 -0.00004 0.00001 -0.00002 -0.00001 -0.00007 0.00003 0.00000 -0.00005 -0.00003 -0.00002 -0.00007 0.00002 -0.00002 -0.00002 0.00004 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00014 0.00016 -0.00024 -0.00030 -0.00026 0.00002 0.00019 0.00009 -0.00026 -0.00002 -0.00004 0.00001 0.00011 -0.00023 -0.00003 0.00013 -0.00001 -0.00014 0.00009 -0.00018 0.00034 -0.00009 -0.00004 -0.00027 0.00031 0.00003 -0.00004 -0.00014 0.00008 -0.00001 0.00002 0.00000 -0.00002 -0.00008 0.00011 -0.00005 0.00012 -0.00007 -0.00007 0.00005 0.00003 0.00019 -0.00011 -0.00003 0.00006 -0.00008 -0.00003 0.00008 -0.00005 -0.00001 -0.00001 0.00004 -0.00004 -0.00020 0.00000 0.00020 0.00003 0.00001 -0.00020 0.00003 0.00008 0.00005 0.00017 -0.00026 0.00023 -0.00024 0.00018 -0.00010 -0.00020 0.00002 0.00015 0.00006 -0.00005 0.00005 -0.00001 0.00006 -0.00005 -0.00003 0.00004 -0.00001 -0.00003 0.00013 0.00003 -0.00001 -0.00009 -0.00004 -0.00001 -0.00003 0.00005 -0.00005 -0.00001 -0.00003 0.00005 -0.00001 0.00006 0.00002 0.00017 -0.00013 0.00022 -0.00009 -0.00019 -0.00002 -0.00001 0.00000 0.00003 -0.00002 0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00041 0.00059 -0.00099 -0.00135 -0.00115 -0.00064 -0.00044 0.00101 0.00134 0.00120 0.00086 0.00081 0.00088 0.00186 0.00181 0.00187 -0.00101 -0.00113 -0.00100 -0.00197 -0.00209 -0.00197 -0.00117 -0.00124 -0.00120 -0.00012 -0.00020 -0.00015 -0.00035 -0.00022 -0.00016 -0.00055 -0.00041 -0.00035 -0.00040 -0.00026 -0.00020 0.00153 0.00191 0.00180 0.00146 0.00184 0.00173 0.00164 0.00203 0.00192 -0.00089 -0.00098 -0.00094 -0.00103 -0.00112 -0.00121 -0.00030 -0.00019 -0.00012 -0.00038 -0.00027 -0.00020 -0.00052 -0.00041 -0.00034 -0.00140 -0.00147 -0.00111 -0.00163 -0.00170 -0.00134 -0.00173 -0.00180 -0.00144 0.00082 0.00096 0.00063 0.00077 0.00065 0.00079 0.00059 0.00022 0.00008 0.00042 0.00005 -0.00009 0.00028 -0.00009 -0.00023 0.00007 -0.00005 0.00015 0.00003 -0.00015 -0.00003 -0.00025 -0.00013 -0.00038 -0.00036 -0.00046 -0.00051 -0.00049 -0.00059 -0.00055 -0.00054 -0.00063 0.00009 -0.00011 0.00023 0.00003 0.00082 0.00083 0.00087 0.00083 0.00084 0.00087 0.00078 0.00079 0.00083 0.00168 0.00162 0.00178 0.00157 0.00151 0.00167 0.00017 -0.00005 0.00028 0.00006 -0.00142 -0.00134 -0.00141 -0.00136 -0.00128 -0.00135 -0.00124 -0.00117 -0.00123 -0.00144 -0.00137 -0.00133 -0.00105 -0.00098 -0.00094 -0.00090 -0.00083 -0.00079 0.00003 -0.00015 0.00020 0.00001 -0.00033 -0.00012 -0.00011 0.00010 0.00032 0.00030 0.00026 0.00018 0.00016 0.00012 0.00028 0.00026 0.00021 0.00023 0.00021 0.00020 0.00022 0.00020 0.00018 0.00031 0.00029 0.00028 -0.00023 -0.00022 -0.00022 -0.00019 -0.00018 -0.00018 -0.00024 -0.00023 -0.00023 2.69697 2.80877 2.69268 2.80568 2.84135 2.82302 2.78966 2.92287 2.95865 2.89922 2.10029 2.93518 2.10570 2.95244 2.08737 2.08902 2.86952 2.94653 2.09490 2.70228 2.68083 2.92566 2.08644 2.09176 2.62795 2.93718 2.10373 2.09342 2.08543 2.09017 2.88328 2.70584 2.94535 2.08896 2.09269 2.91920 2.09111 2.09770 2.09657 2.09950 2.66447 2.63448 2.06778 2.93501 2.09772 2.10013 2.92526 2.92438 2.10074 2.09401 2.07902 2.08745 2.09315 2.09029 2.09287 2.09011 2.09075 1.81779 1.82359 1.90171 2.08553 2.00978 1.95219 2.05222 1.86033 1.80659 1.88972 1.89791 1.99218 1.82304 1.88350 2.04011 1.84571 1.87206 1.86262 1.95025 1.90616 1.96038 1.90904 1.87502 1.77982 1.99055 1.93763 1.95277 1.93478 1.86915 1.89895 2.25532 2.12795 1.77542 1.97590 1.92196 1.96008 1.93841 1.89094 1.96614 2.25940 2.05665 1.84446 1.94035 1.94268 1.91883 1.95034 1.86839 1.80508 1.97657 1.91608 1.95790 1.92542 1.88246 2.15513 2.07309 2.05496 2.03533 1.91050 1.86351 1.90827 1.88782 1.84895 1.96651 1.89124 1.90596 1.91503 1.91906 1.86295 2.01930 1.89621 1.91324 1.89541 1.89106 1.84025 2.24842 1.92656 2.10727 2.06776 2.10815 2.10727 2.00452 1.90693 1.90283 1.89130 1.89813 1.85428 1.92182 2.22662 2.13344 1.95757 1.92515 1.88002 1.92736 1.88524 1.88605 1.87745 1.90187 1.90317 1.90214 1.90339 1.97345 1.95445 1.92794 1.93588 1.88240 1.87930 1.88119 1.92992 1.94222 1.94356 1.87993 1.88111 1.88459 2.99285 -0.19557 0.30850 -1.75122 2.37040 0.18801 -3.00810 -0.30652 1.75301 -2.36828 2.60955 0.36061 -1.62757 0.24839 -2.00055 2.29445 0.06618 -2.01511 2.18679 2.46468 0.38339 -1.69789 1.12434 -1.05284 -3.04681 -1.19142 2.91459 0.92061 3.01329 -1.13582 0.94558 -1.18301 0.95107 3.03248 0.95099 3.08506 -1.11672 2.64694 -1.48700 0.58502 0.42079 2.57004 -1.64113 -1.59155 0.55769 2.62971 -2.41322 0.77573 -0.25115 2.93780 1.75534 -1.33889 -0.63767 -2.74452 1.41895 -2.85735 1.31899 -0.80073 1.35860 -0.74824 -2.86797 -0.42351 1.68472 -2.48514 -2.56644 -0.45820 1.65512 1.63652 -2.53843 -0.42511 0.27848 -2.91282 -1.85584 1.23604 2.34214 -0.84916 1.29482 -2.86602 -0.84303 -2.97955 -0.85721 1.16579 -0.85613 1.26621 -2.99398 -0.01841 -3.11661 3.07995 -0.01824 -0.03846 3.10670 -3.12722 0.01793 0.67309 2.79653 -1.38159 2.79097 -1.36878 0.73628 -1.37165 0.75179 2.85685 0.00320 -3.08732 3.09291 0.00239 -0.46706 -2.60300 1.58109 1.62840 -0.50753 -2.60663 -2.58273 1.56452 -0.53458 0.33968 2.47607 -1.80447 -2.80544 -0.66905 1.33359 -0.00168 -3.13948 -3.13991 0.00547 -1.30052 2.84584 0.85530 0.87778 -1.25904 3.03360 2.88354 0.74672 -1.24382 -3.04911 -0.92021 1.09937 1.12528 -3.02900 -1.00942 -0.91864 1.21027 -3.05334 0.00525 -3.08527 3.10440 0.01388 -3.09513 -0.01406 0.04268 3.12375 -1.09517 3.03180 0.97709 3.05066 0.89444 -1.16027 1.04206 -1.11415 3.11432 1.06647 -1.03198 -3.11674 -3.06174 1.12299 -0.96177 -1.00270 -3.10115 1.09728 1.08976 -3.10484 -1.00120 -1.08389 1.00470 3.10834 3.14075 -1.05385 1.04979 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000009 0.007204 0.001350 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.806140e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 19 21 21 21 22 22 23 23 23 24 24 24 17 22 20 22 5 11 14 5 6 8 25 9 26 7 27 28 10 15 29 10 13 12 30 31 17 12 32 33 34 35 16 18 16 36 37 19 38 39 40 41 20 20 42 21 43 44 23 24 45 46 47 48 49 50 51 52 53 1.4273 1.4864 1.425 1.4847 1.5036 1.4938 1.4762 1.5468 1.5657 1.5342 1.1114 1.5532 1.1143 1.5623 1.1046 1.1055 1.5185 1.5593 1.1086 1.43 1.4186 1.5482 1.1041 1.1069 1.3907 1.5542 1.1133 1.1078 1.1036 1.1061 1.5258 1.4319 1.5586 1.1054 1.1074 1.5448 1.1066 1.11 1.1095 1.111 1.41 1.3941 1.0942 1.5532 1.1101 1.1113 1.548 1.5475 1.1117 1.1081 1.1002 1.1046 1.1077 1.1061 1.1075 1.106 1.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 17 20 5 5 11 5 5 5 6 6 8 3 3 3 4 4 9 4 4 4 7 7 27 6 6 6 10 10 15 4 4 10 5 5 5 12 12 30 7 7 8 3 3 3 12 12 32 9 9 9 11 11 34 8 8 16 3 3 3 16 16 36 7 7 7 19 19 38 13 13 13 14 14 40 1 1 10 13 13 20 15 15 15 21 21 43 2 2 17 19 19 19 23 23 24 1 1 1 2 2 46 21 21 21 48 48 49 21 21 21 51 51 52 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 22 22 11 14 14 6 8 25 8 25 25 4 9 26 9 26 26 7 27 28 27 28 28 10 15 29 15 29 29 10 13 13 12 30 31 30 31 31 8 17 17 12 32 33 32 33 33 11 34 35 34 35 35 16 18 18 16 36 37 36 37 37 19 38 39 38 39 39 14 40 41 40 41 41 10 20 20 20 42 42 21 43 44 43 44 44 17 18 18 23 24 45 24 45 45 2 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 104.1432 104.4748 108.9736 119.5089 115.167 111.8506 117.5727 106.5836 103.5253 108.274 108.7448 114.1427 104.4465 107.9302 116.8916 105.7441 107.2617 106.7278 111.7356 109.2254 112.3021 109.3849 107.4328 101.9914 114.0322 111.0159 111.8881 110.8627 107.0897 108.8028 129.2193 121.9222 101.7255 113.2149 110.114 112.3074 111.0558 108.3471 112.656 129.4509 117.8358 105.6692 111.1801 111.3093 109.9374 111.7506 107.0523 103.4188 113.2517 109.784 112.1795 110.316 107.8598 123.4917 118.779 117.7289 116.6141 109.4632 106.7826 109.3342 108.1595 105.9339 112.6632 108.3753 109.1904 109.7368 109.944 106.7447 115.7091 108.6441 109.612 108.5955 108.3527 105.4353 128.8255 110.3803 120.7404 118.4756 120.786 120.738 114.8519 109.2517 109.0221 108.364 108.7599 106.2448 110.1128 127.5775 122.2342 112.1635 110.3035 107.7188 110.4267 108.0173 108.0594 107.5686 108.9593 109.0509 108.9724 109.0614 113.0812 111.9827 110.4635 110.9178 107.8517 107.6771 107.7834 110.577 111.2792 111.3577 107.712 107.7799 107.9795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 22 22 17 17 17 22 22 20 20 20 11 11 11 14 14 14 5 5 5 14 14 14 5 5 5 11 11 11 6 6 6 8 8 8 25 25 25 5 5 5 8 8 8 25 25 25 5 5 6 6 25 25 3 3 3 4 4 4 26 26 26 4 4 4 27 27 27 28 28 28 6 6 15 15 29 29 6 6 6 10 10 10 29 29 29 4 4 13 13 4 4 10 10 5 5 5 30 30 30 31 31 31 7 7 8 8 3 3 3 32 32 32 33 33 33 8 8 8 18 18 18 8 8 16 16 3 3 3 36 36 36 37 37 37 7 7 7 38 38 38 39 39 39 1 1 10 10 13 13 42 42 15 15 15 43 43 43 44 44 44 19 19 19 24 24 24 45 45 45 19 19 19 23 23 23 45 45 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 17 17 22 22 22 20 20 22 22 22 5 5 5 5 5 5 11 11 11 11 11 11 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 10 10 10 10 13 13 13 13 12 12 12 12 12 12 12 12 12 17 17 17 17 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 18 18 18 18 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 10 20 2 46 47 17 18 1 46 47 4 9 26 4 9 26 12 32 33 12 32 33 16 36 37 16 36 37 3 9 26 3 9 26 3 9 26 7 27 28 7 27 28 7 27 28 10 13 10 13 10 13 12 30 31 12 30 31 12 30 31 10 15 29 10 15 29 10 15 29 8 17 8 17 8 17 19 38 39 19 38 39 19 38 39 7 17 7 17 16 18 16 18 11 34 35 11 34 35 11 34 35 1 20 1 20 9 34 35 9 34 35 9 34 35 14 40 41 14 40 41 20 42 20 42 13 40 41 13 40 41 13 40 41 21 43 44 21 43 44 21 43 44 2 18 2 18 2 17 2 17 23 24 45 23 24 45 23 24 45 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 171.4543 -11.239 17.7324 -100.2597 135.8798 10.8086 -172.326 -17.6204 100.3632 -135.761 149.4671 20.6148 -93.3031 14.1254 -114.7269 131.3552 3.8492 -115.3928 125.3514 141.3285 22.0864 -97.1693 64.4867 -60.252 -174.5008 -68.2564 167.0049 52.7561 172.6688 -65.0653 54.187 -67.7501 54.5158 173.7682 54.5103 176.7762 -63.9715 151.5711 -85.3082 33.416 24.026 147.1467 -94.1291 -91.2834 31.8374 150.5616 -138.2163 44.5024 -14.3359 168.3828 100.6377 -76.6437 -36.5187 -157.2385 81.3066 -163.6921 75.5881 -45.8668 77.872 -42.8478 -164.3027 -24.1854 96.6112 -142.3248 -146.9526 -26.156 94.9081 93.8649 -145.3384 -24.2744 15.9087 -166.9474 -106.3683 70.7757 134.1574 -48.6986 74.1541 -164.2234 -48.3067 -170.7396 -49.117 66.7997 -49.0685 72.5541 -171.5293 -1.0591 -178.5655 176.4595 -1.0468 -2.195 178.0027 -179.1626 1.0351 38.5871 160.2502 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2301999999998 AuxInfo=1/0/N:23,24,12,9,19,15,16,11,14,6,18,22,21,7,13,4,5,20,8,10,17,3,2,1/E:(1,2)/CRV:11.3,15.3,18.3,19.3,20.3,21.3/rA:53OONCCCCC3CC3CCC3CCCC3C3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s4;s5;s7s8;s3;s9s11;s8;s3;s7;s13s14;s1s10;s13;s15;s2s17s18;s19;s1s2;s21;s21;s4;s5;s6;s6;s7;s9;s9;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s18;s19;s19;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2838017 0.1716239 0.1191100 -9.94818 -9.91068 -9.90746 -9.90086 -9.89841 -9.89617 -9.89521 -9.89437 -9.89189 -9.88965 -9.88950 -9.88562 -9.88186 -9.88158 -9.87926 -9.87721 -9.87717 -9.87069 -9.86797 -1.06491 -0.97704 -0.84900 -0.80322 -0.75625 -0.73152 -0.72569 -0.70706 -0.68468 -0.66804 -0.65228 -0.63933 -0.61739 -0.60808 -0.60450 -0.58136 -0.56127 -0.54800 -0.54239 -0.51941 -0.49923 -0.49293 -0.49061 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-0.28503 -0.01835 -0.06559 -0.18644 -0.03278 0.12277 0.06631 0.03388 -0.07930 0.20756 -0.15388 0.06032 0.07259 -0.34297 -0.22494 -0.17725 0.24982 -0.15223 -0.07662 -0.06038 -0.10892 -0.11055 -0.14725 0.26111 -0.08418 -0.06699 -0.09315 -0.11317 -0.27593 0.06981 0.13842 -0.08113 -0.30267 -0.38017 -0.10289 0.15845 -0.03979 -0.19795 0.51469 -0.75313 -0.04867 -0.11301 0.06628 -0.06136 0.17542 0.12023 -0.20505 -0.23156 0.42475 -0.85244 -0.70861 -0.10305 0.16301 0.26252 -0.32149 0.01455 0.03782 -0.04040 0.23456 0.16121 -0.03664 0.00312 -0.58499 1.76182 -0.40619 0.45048 0.05153 -0.35974 -0.22936 -0.83612 -0.04427 0.89002 0.09552 -0.11603 -0.24193 -0.04302 0.20503 -0.12362 0.05631 -0.78596 -0.21843 -0.02136 -0.29959 0.39338 0.08582 -0.03849 -0.33699 0.05679 0.30022 0.13616 -0.14364 -0.01617 -0.01249 0.05653 -0.01327 0.01314 0.03234 -0.01739 -0.00780 -0.04366 0.04424 0.01885 -0.03047 -0.00542 0.06660 -0.03328 0.07600 0.05020 0.07324 0.01548 0.02808 0.01145 -0.00064 0.00787 -0.00422 -0.00419 -0.00319 -0.00028 0.00041 0.00088 -0.00326 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 0.1370 0.2516 -0.5868 0.6530 -140.0801 -144.9218 -143.4412 1.3367 0.9069 0.7175 2.7343 -2.1074 -0.6269 1.3367 0.9069 0.7175 -69.1285 69.7428 -1.2007 23.2034 32.0228 2.6173 -11.4955 18.4397 -20.4519 -15.1801 -7676.8789 -4097.6992 -844.2411 69.4074 -3.2404 229.0838 -65.8472 -37.7907 -24.0332 -1970.3596 -1403.3565 -822.1260 16.9737 7.5543 11.3314 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2301999999998 AuxInfo=1/0/N:23,24,12,9,19,15,16,11,14,6,18,22,21,7,13,4,5,20,8,10,17,3,2,1/E:(1,2)/CRV:11.3,15.3,18.3,19.3,20.3,21.3/rA:53OONCCCCC3CC3CCC3CCCC3C3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s4;s5;s7s8;s3;s9s11;s8;s3;s7;s13s14;s1s10;s13;s15;s2s17s18;s19;s1s2;s21;s21;s4;s5;s6;s6;s7;s9;s9;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s18;s19;s19;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2835228 0.1608234 0.1145492 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= 286 286 287 287 287 MxSgAt= 53 MxSgA2= 53. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 102969 LenC2= 17679 LenP2D= 54676. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 2.28D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 286 286 286 287 287 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1020.92950937884 -1021.05045721719 -0.120947838352 -1021.35060084808 -0.300143630888 -1021.34695625468 0.003644593401 -1021.40243198136 -0.055475726681 -1021.40316675995 -0.000734778590 -1021.40327050035 -0.000103740404 -1021.40328884806 -0.000018347703 -1021.40301733498 0.000271513072 -1021.40302665065 -0.000009315665 -1021.40302403498 0.000002615671 -1021.40302769866 -0.000003663682 -1021.40302776785 -0.000000069190 -1021.40302776884 -0.000000000991 -1021.40302776906 -0.000000000215 -1021.40302776909 -0.000000000036 -1021.40302777 16 1.018115779867e+03 -6.723999723366e+03 2.511283315763e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288644 IEndB= 288644 NGot= 402653184 MDV= 402470283 LenX= 402470283 LenY= 402381038 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. 5.38820811e-02 9.89999287e-02 -2.30865421e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.025961451 0.010238998 -0.011168494 0.003313124 0.024903763 -0.000571422 -0.001471589 0.006257390 0.016461009 -0.002022355 0.000789569 -0.003848738 0.012153163 -0.010894040 -0.005471217 -0.006219682 -0.010945697 -0.007499324 -0.009680700 -0.005587607 -0.001013270 -0.005657480 0.003188940 0.005559714 0.006693601 0.003439804 -0.012266625 0.001084236 -0.006943986 -0.003196981 -0.009880403 -0.006558216 0.004472132 -0.006654995 -0.006938752 -0.010299939 -0.001601871 -0.001493512 -0.000646639 -0.000170239 -0.001977406 0.005026345 0.008095899 -0.001313781 -0.003404167 0.001664459 0.005159683 0.006711803 -0.014667990 -0.045667906 0.005340015 -0.003471208 0.006556772 0.003270671 0.005915043 -0.002883075 0.007345157 -0.046858056 -0.021326152 0.020390795 0.004133693 0.006893163 -0.004917392 0.041547443 0.058226584 -0.016323767 0.004997089 0.001204427 0.008492248 -0.003691142 -0.003264975 -0.000646668 0.000145513 -0.006213769 0.007119529 0.006357940 -0.008444480 -0.004019018 0.006084346 -0.005676045 0.001552216 -0.005723020 -0.000171065 -0.003547356 0.007901597 0.001018824 -0.003986277 0.004756100 -0.000250506 -0.005278561 0.002656900 0.007669860 0.000305630 -0.004392684 0.010235529 0.003969673 -0.006484128 -0.004581964 0.003740568 -0.005256824 0.000773321 -0.003801594 -0.000344309 -0.005539747 -0.002331866 0.006407858 0.000447385 0.002258718 -0.005663090 -0.001521280 0.002358047 0.004902766 0.004613693 0.001309369 -0.004954108 -0.001086259 0.005780505 -0.003675100 0.005901521 0.004097345 -0.009290089 -0.001487212 -0.004083915 -0.003623189 0.004077212 0.002120195 -0.006675000 -0.006052838 -0.002101598 0.003837594 0.001796534 -0.007079665 -0.004315508 -0.001739735 0.007501250 -0.001118355 0.002634495 -0.006903954 0.004541034 0.002016054 0.005468182 -0.003120659 0.006012525 0.001891408 0.001169466 0.002691190 -0.006740596 0.006777227 -0.001216184 0.002999754 0.003188441 0.001690514 -0.006490108 0.005359949 -0.001298951 0.003988096 -0.002962158 -0.007362611 -0.001891226 0.058226584 0.010167465 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1021.43424149857 -1021.43430905627 -0.000067557699 -1021.43430988524 -0.000000828975 -1021.43436081488 -0.000050929639 -1021.43436553581 -0.000004720923 -1021.43436275070 0.000002785107 -1021.43436812618 -0.000005375486 -1021.43436821250 -0.000000086314 -1021.43436821314 -0.000000000644 -1021.43436821333 -0.000000000184 -1021.43436821328 0.000000000041 -1021.43436821330 -0.000000000010 -1021.43436821 12 1.016197545283e+03 -6.644340029585e+03 2.472754336886e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288644 IEndB= 288644 NGot= 402653184 MDV= 402470283 LenX= 402470283 LenY= 402381038 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.803150 -18.802509 -13.971866 -10.011166 -9.959130 -9.956044 -9.919075 -9.914467 -9.909941 -9.909451 -9.906864 -9.903638 -9.903588 -9.902257 -9.901507 -9.895462 -9.893242 -9.890710 -9.889958 -9.885340 -9.884713 -9.882941 -9.875449 -9.873712 -1.018988 -0.934985 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0.210846 0.216030 0.222770 0.223897 0.235610 0.236429 0.244328 0.245427 0.249579 0.251688 0.253335 0.257938 0.261292 0.264353 0.270497 0.272808 0.276067 0.284205 0.286733 0.295019 0.296953 0.304082 0.305636 0.313087 0.322119 0.328261 0.331941 0.336240 0.342210 0.346436 0.351397 0.352474 0.354978 0.363669 0.364810 0.369795 0.377610 0.381195 0.387441 0.388409 0.398019 0.403747 0.410851 0.414338 0.429448 0.433213 0.434983 0.438423 0.446912 0.449302 0.459191 0.463399 0.466936 0.475593 0.484323 0.490414 0.493091 0.498314 0.504398 0.512123 0.516213 0.525128 0.535489 0.550458 0.566065 0.574500 0.580468 0.591042 0.599723 0.609483 0.631826 0.643114 0.655928 0.674974 0.677168 0.690984 0.705628 0.709153 0.745020 0.753891 0.782548 0.807943 0.812696 0.824111 0.834500 0.846312 0.859416 0.869507 0.876046 0.878753 0.901779 0.913630 0.923085 0.935332 0.947104 0.958451 0.964132 0.976955 0.983525 0.989207 1.001472 1.004133 1.015412 1.026711 1.039601 1.047480 1.057538 1.063389 1.070136 1.078878 1.084129 1.086281 1.093660 1.108467 1.110702 1.125566 1.139560 1.149135 1.155609 1.172179 1.176357 1.189266 1.200155 1.204810 1.219359 1.228294 1.248276 1.253128 1.266927 1.274797 1.279996 1.307965 1.335608 1.366795 1.380911 1.396120 1.413296 1.429554 1.477002 1.525550 1.545604 1.709705 1.769585 1.788737 22.339871 22.465461 22.514053 22.517135 22.564184 22.583967 22.601206 22.609349 22.621295 22.642923 22.647807 22.657961 22.670675 22.681839 22.687209 22.704360 22.719997 22.731569 22.752281 22.762185 22.853986 31.587674 41.540301 41.560707 29.116482 29.116433 22.048642 15.959562 15.953178 15.951935 15.959113 15.958558 15.958808 15.954864 15.952082 15.956812 15.957396 15.953739 15.952636 15.960136 15.956172 15.957707 15.956511 15.956854 15.957288 15.957657 15.957076 15.957244 2.303067 2.813756 1.612852 1.497489 1.437905 1.346460 1.492977 1.543175 1.472673 1.582890 1.605117 1.494470 1.618468 1.338000 1.659519 1.589050 1.453664 1.497199 1.635129 1.386082 1.431078 1.290026 1.386870 1.319928 1.210062 1.602914 1.122648 1.186116 1.165099 1.054739 1.160251 1.251114 1.223998 1.244418 1.109461 1.092573 1.141805 1.114555 1.334004 1.154121 1.290660 1.242915 1.107322 1.265547 1.406543 2.107988 1.531388 1.317229 1.318344 1.546435 1.782778 1.440819 1.348052 1.375696 1.310000 1.312667 1.326817 1.328775 1.155182 1.293462 1.429058 1.461800 1.448577 1.854766 1.753342 1.550165 1.677482 2.087857 2.225891 1.993584 1.183330 1.288107 1.061448 1.121201 1.346446 1.377602 1.271838 1.412520 1.246256 1.099269 1.249027 1.177689 1.228628 1.100555 1.216246 1.283757 1.200601 1.255621 1.277740 1.389564 1.276048 1.327248 1.006790 1.268039 1.214111 1.189932 1.304179 1.499196 1.298142 1.435410 1.515459 1.142049 1.310120 1.400959 1.433680 1.369640 1.557108 1.487786 1.550807 1.344681 1.372943 1.329977 1.474884 1.557055 1.320218 1.500325 1.569925 1.549976 1.529879 1.553185 1.485268 1.408088 1.643284 1.491314 1.528232 1.490731 1.836268 1.630085 1.487475 1.519102 1.655664 1.861546 1.821514 1.478721 1.411605 1.517899 1.520070 1.763355 1.720414 1.948147 1.792652 1.961858 2.224147 1.746836 1.715869 1.783551 1.711968 2.153527 1.901245 2.059898 2.075776 1.990616 2.296606 2.191277 2.164384 2.486727 2.252900 2.029405 2.501453 2.271620 2.048396 2.099317 2.031707 2.504382 2.049528 2.210232 2.235017 1.916153 2.217442 1.827096 2.038730 2.291469 1.765719 2.127695 2.541637 1.987027 2.315660 2.492029 2.047316 2.176438 2.155543 2.007123 2.104399 2.106394 2.220176 1.985900 2.426530 2.332542 2.566350 2.611027 2.553847 2.651123 2.772747 2.596201 2.562260 2.615910 2.846232 2.659376 2.679482 2.770290 2.880433 2.915442 3.066440 2.904372 2.927494 2.901576 2.848521 2.777515 2.955722 2.908879 2.812085 2.729597 2.655811 2.893429 2.848011 2.687148 2.662513 2.847549 2.896908 2.716425 2.818083 2.759091 2.603967 2.727342 2.710507 2.805080 2.796989 2.928673 2.783842 2.824147 2.743845 2.848472 2.670425 2.889262 2.816428 3.029554 2.779385 2.921703 2.845776 2.858360 2.859429 2.908753 2.921951 2.869801 3.188532 3.054265 3.293225 3.856179 5.270555 5.530626 57.409110 57.392531 57.411484 57.414639 57.414218 57.408793 57.414978 57.411820 57.410104 57.397973 57.405193 57.396327 57.386562 57.380144 57.377360 57.385096 57.393237 57.394662 57.393130 57.399094 57.395374 80.070981 105.844506 105.837823 1.016197545283D+03 PT22814.300S 2017-09-14T06:35:01.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13232 0.85928 0.95206 0.88925 1.16202 0.98413 1.30536 0.34390 0.14479 0.43514 1.13233 0.85927 0.95289 0.89426 1.06338 1.09838 1.28589 0.22121 0.29504 0.41330 1.15927 0.83093 0.82456 0.71777 0.89412 1.16211 0.99935 0.03158 0.29525 0.14527 1.17424 0.81393 0.72014 0.60990 0.87748 0.87405 0.90646 0.06739 0.06783 0.08121 1.17434 0.81400 0.73115 0.57411 0.84563 0.93354 0.82996 -0.04143 0.21719 0.03492 1.17425 0.81403 0.71929 0.68775 0.87217 0.90614 0.89818 0.15197 0.19326 0.17772 1.17424 0.81395 0.72008 0.62733 0.89040 0.85977 0.90900 0.03420 0.03042 0.16025 1.17430 0.81356 0.74593 0.46295 0.89805 0.90615 0.81916 -0.01633 -0.03217 0.19515 1.17423 0.81414 0.72515 0.61173 0.87128 0.92263 0.89855 0.10902 0.21352 0.16726 1.17425 0.81368 0.74699 0.38447 0.90434 0.91570 0.82495 -0.08715 -0.12710 0.16728 1.17428 0.81420 0.73438 0.59954 0.84437 0.94905 0.86572 0.09956 0.22546 0.08337 1.17423 0.81419 0.72533 0.60997 0.88616 0.92275 0.88243 0.12677 0.21522 0.12725 1.17431 0.81377 0.74959 0.39844 0.89033 0.91754 0.80649 -0.06299 -0.25658 0.14529 1.17429 0.81416 0.73093 0.64371 0.95798 0.83121 0.86196 0.23859 0.10215 0.14463 1.17424 0.81411 0.72490 0.62971 0.88703 0.90615 0.89148 0.10509 0.16255 0.15042 1.17420 0.81408 0.72314 0.64366 0.89130 0.89661 0.91692 0.17652 0.12987 0.18560 1.17416 0.81366 0.76511 0.32744 0.80747 0.97332 0.87290 0.12353 0.06082 0.18729 1.17424 0.81400 0.73907 0.57668 0.89684 0.93401 0.83630 0.21878 0.13109 0.26236 1.17427 0.81415 0.72526 0.61675 0.88634 0.89628 0.89068 0.11223 0.14725 0.14767 1.17424 0.81378 0.77172 0.26441 0.96749 0.76638 0.89211 0.04882 0.01022 0.16755 1.17431 0.81415 0.72547 0.52868 0.86694 0.86077 0.89556 0.03439 -0.00026 0.12198 1.17445 0.81397 0.77239 0.59638 0.79379 0.78299 0.98120 0.08998 0.06268 0.19209 1.17423 0.81430 0.72670 0.68779 0.90673 0.89374 0.92030 0.20886 0.16196 0.24561 1.17424 0.81427 0.72706 0.68448 0.90521 0.89785 0.91646 0.20377 0.18641 0.22235 0.52024 0.23586 0.52567 0.25090 0.52201 0.25883 0.51982 0.24482 0.52068 0.23274 0.52036 0.24709 0.51858 0.24638 0.52366 0.28320 0.52281 0.24989 0.51926 0.24477 0.51923 0.26326 0.52035 0.25434 0.52006 0.26062 0.52076 0.23857 0.51886 0.26272 0.51676 0.27288 0.51761 0.25684 0.51678 0.22673 0.52275 0.27080 0.51853 0.28354 0.52267 0.27140 0.52064 0.24535 0.52061 0.24549 0.51795 0.25529 0.51471 0.27323 0.51596 0.27240 0.51477 0.27466 0.51571 0.26846 0.51635 0.26976 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.208246 -0.215937 -0.060219 -0.192630 -0.113403 -0.594756 -0.219643 0.033254 -0.507514 0.282590 -0.389928 -0.484302 0.423809 -0.499621 -0.445699 -0.551889 -0.105691 -0.583390 -0.410881 0.123295 -0.021980 -0.259919 -0.740221 -0.732101 0.243898 0.223435 0.219156 0.235357 0.246579 0.232552 0.235042 0.193132 0.227303 0.235970 0.217510 0.225307 0.219327 0.240665 0.218428 0.210354 0.225553 0.256491 0.206454 0.197925 0.205935 0.234010 0.233897 0.226760 0.212059 0.211636 0.210573 0.215832 0.213883 0.00000 -9.95604 -9.91907 -9.91447 -9.90994 -9.90945 -9.90686 -9.90364 -9.90359 -9.90226 -9.90151 -9.89546 -9.89324 -9.89071 -9.88996 -9.88534 -9.88471 -9.88294 -9.87545 -9.87371 -1.01899 -0.93498 -0.83501 -0.79346 -0.74798 -0.72434 -0.71730 -0.70000 -0.67820 -0.66371 -0.64560 -0.63489 -0.61282 -0.60534 -0.59516 -0.57491 -0.55400 -0.54179 -0.53244 -0.51680 -0.49276 -0.49121 -0.48740 -0.46342 -0.45655 -0.44803 -0.43070 -0.42392 -0.42175 -0.41067 -0.40242 -0.39556 -0.39212 -0.38604 -0.37845 -0.36979 -0.36546 -0.35654 -0.35297 -0.34837 -0.34357 -0.33311 -0.32942 -0.32747 -0.32491 -0.31966 -0.31227 -0.31121 -0.30923 -0.29975 -0.29709 -0.29596 -0.29265 -0.29123 -0.28544 -0.28163 -0.27679 -0.27173 -0.26904 -0.26682 -0.26229 -0.24525 -0.20163 -0.17476 -0.14373 -0.02916 -0.01962 0.03357 0.05468 0.07470 0.07914 0.08425 0.08704 0.09032 0.09711 0.09838 0.10136 0.10729 0.10842 0.11168 0.11858 0.12165 0.12371 0.12781 0.13234 0.13401 0.13797 0.14780 0.14902 0.15306 0.15569 0.15976 0.16270 0.16514 0.16994 0.17205 0.17356 0.18108 0.18148 0.18374 0.18781 0.19264 0.19668 0.19805 0.20429 0.20748 0.21085 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1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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0.87505 0.89462 0.88014 0.09375 0.15194 0.14838 1.17437 0.81385 0.76778 0.32524 0.94230 0.74717 0.87419 -0.00598 0.01440 0.18281 1.17436 0.81418 0.72462 0.54679 0.86057 0.85500 0.88323 0.03632 0.01261 0.11614 1.17461 0.81398 0.77568 0.61576 0.80939 0.75913 0.92519 0.10933 0.06368 0.15992 1.17427 0.81434 0.72532 0.69523 0.90007 0.88674 0.91344 0.20832 0.16891 0.22984 1.17428 0.81430 0.72540 0.69528 0.89897 0.89116 0.90701 0.20580 0.18835 0.21627 0.51517 0.25108 0.51958 0.26844 0.51581 0.27369 0.51646 0.25837 0.51475 0.25987 0.51572 0.26272 0.51321 0.25851 0.51668 0.29721 0.51712 0.26343 0.51474 0.25696 0.51495 0.27148 0.51676 0.26420 0.51582 0.26943 0.51504 0.25087 0.51342 0.28229 0.51214 0.27891 0.51165 0.27171 0.51214 0.23381 0.51561 0.28840 0.51264 0.29594 0.51655 0.28886 0.51467 0.25960 0.51523 0.24673 0.51298 0.26136 0.50982 0.28611 0.51128 0.27956 0.51015 0.28334 0.51135 0.27628 0.51174 0.27665 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.259861 -0.265594 -0.094415 -0.198053 -0.086192 -0.575696 -0.173991 0.018251 -0.480331 0.265239 -0.368125 -0.466966 0.419062 -0.470940 -0.447532 -0.544338 -0.076567 -0.578152 -0.386945 0.163859 -0.023824 -0.206681 -0.716462 -0.716810 0.233747 0.211984 0.210507 0.225176 0.225382 0.221560 0.228280 0.186114 0.219445 0.228306 0.213575 0.219037 0.214750 0.234086 0.204294 0.208952 0.216648 0.254055 0.195989 0.191425 0.194592 0.225736 0.238042 0.225654 0.204073 0.209160 0.206518 0.212370 0.211610 0.00000 -8.47126964e-02 -2.23044308e-02 -3.71941812e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2153 -0.0567 -0.9454 0.9712 -139.6276 -144.7051 -143.4403 0.6862 -0.0972 -1.2254 2.9634 -2.1141 -0.8493 0.6862 -0.0972 -1.2254 -66.4338 72.6013 -5.7871 23.6377 34.5318 1.5982 -12.8660 20.0873 -30.5847 -19.2649 -8157.8173 -4052.1594 -891.9122 71.1157 -11.7437 228.4898 -119.9204 -45.4806 -45.3629 -2037.0829 -1495.8055 -816.7523 9.1412 -7.4836 11.4205 0 -1021.4343682 3.449E-9 1.693E-5 2.2032157,-1.5718012,-0.6314145,0.5101525,-0.0722992,-0.9110904 C01 [X(C21H29N1O2)] -0.0847127 -0.0223044 -0.3719418 @ -0.000013837 -0.000015193 0.000025258 0.000028009 0.000005998 0.000006967 0.000029313 -0.000045688 0.000059417 -0.000044637 0.000008428 -0.000008203 0.000021677 0.000021088 -0.000011204 -0.000016706 0.000012651 -0.000017601 0.000055367 -0.000017934 0.000029635 -0.000004088 -0.000032235 0.000005370 -0.000004339 0.000025223 -0.000001611 0.000009886 0.000049724 -0.000002871 -0.000024784 0.000029968 -0.000025422 0.000005195 -0.000012229 -0.000004236 0.000008438 -0.000001621 0.000003221 0.000008871 0.000052578 -0.000025279 -0.000016024 -0.000018620 -0.000008283 -0.000007975 0.000003042 -0.000010690 0.000025697 0.000041802 -0.000001393 0.000021777 0.000008214 0.000014067 -0.000004786 0.000016111 -0.000010292 0.000017070 -0.000038987 -0.000009626 0.000024745 0.000010489 0.000003303 -0.000046553 -0.000026927 -0.000000945 -0.000020566 -0.000020743 -0.000004063 -0.000001971 -0.000005218 -0.000003362 0.000000809 0.000000089 0.000001362 -0.000027746 0.000003947 -0.000001695 -0.000021343 0.000002082 -0.000009008 -0.000003298 -0.000000961 0.000009425 -0.000018640 0.000019585 0.000002359 0.000001845 0.000006475 0.000004844 0.000004933 0.000004859 -0.000010373 0.000000678 -0.000008532 0.000008278 0.000007282 -0.000002216 -0.000017585 0.000004112 0.000019191 -0.000006067 -0.000011948 0.000015412 -0.000015904 0.000005823 -0.000003975 0.000001522 -0.000002126 -0.000006316 -0.000018297 -0.000005823 -0.000017345 -0.000008466 0.000002353 0.000009952 0.000019329 0.000000029 -0.000001687 -0.000005379 0.000004822 -0.000007308 0.000001144 0.000002318 -0.000001032 0.000002592 0.000014255 0.000003582 -0.000002563 0.000002140 -0.000016922 0.000012697 -0.000009393 -0.000002001 -0.000006428 0.000017758 0.000003206 0.000015885 0.000004166 -0.000011864 0.000013522 -0.000002142 -0.000012587 0.000002087 -0.000002851 -0.000010904 0.000006589 -0.000004865 -0.000011642 0.000000739 -0.000005041 -0.000006334 0.000004013 -0.000003141 -0.000011201 -0.000003347 -0.000004743 -0.000005475 -0.000003428 298.2301999999998 AuxInfo=1/0/N:23,24,12,9,19,15,16,11,14,6,18,22,21,7,13,4,5,20,8,10,17,3,2,1/E:(1,2)/CRV:11.3,15.3,18.3,19.3,20.3,21.3/rA:53OONCCCCC3CC3CCC3CCCC3C3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s4;s5;s7s8;s3;s9s11;s8;s3;s7;s13s14;s1s10;s13;s15;s2s17s18;s19;s1s2;s21;s21;s4;s5;s6;s6;s7;s9;s9;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s18;s19;s19;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000178084 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C21H29NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.2301999999998 0 1 AuxInfo=1/0/N:23,24,12,9,19,15,16,11,14,6,18,22,21,7,13,4,5,20,8,10,17,3,2,1/E:(1,2)/CRV:11.3,15.3,18.3,19.3,20.3,21.3/rA:53OONCCCCC3CC3CCC3CCCC3C3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s4;s5;s7s8;s3;s9s11;s8;s3;s7;s13s14;s1s10;s13;s15;s2s17s18;s19;s1s2;s21;s21;s4;s5;s6;s6;s7;s9;s9;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s18;s19;s19;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10535.inp" -scrdir="/scratch/" chk=000178084-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 000178084 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000028 0.072563 0.022892 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.060186e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2133.9537997496 298 692 298 89 89 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F C21H29NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2301999999998 AuxInfo=1/0/N:23,24,12,9,19,15,16,11,14,6,18,22,21,7,13,4,5,20,8,10,17,3,2,1/E:(1,2)/CRV:11.3,15.3,18.3,19.3,20.3,21.3/rA:53OONCCCCC3CC3CCC3CCCC3C3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s4;s5;s7s8;s3;s9s11;s8;s3;s7;s13s14;s1s10;s13;s15;s2s17s18;s19;s1s2;s21;s21;s4;s5;s6;s6;s7;s9;s9;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s18;s19;s19;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2835228 0.1608234 0.1145492 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= 20503 NPrTT= 102969 LenC2= 17679 LenP2D= 54676. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 2.28D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 286 286 286 287 287 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1021.00484145414 -1021.11136477127 -0.106523317132 -1021.38435703795 -0.272992266679 -1021.39447052784 -0.010113489886 -1021.43325431550 -0.038783787663 -1021.43425552695 -0.001001211455 -1021.43436013911 -0.000104612159 -1021.43437846861 -0.000018329495 -1021.43430906106 0.000069407545 -1021.43431590849 -0.000006847431 -1021.43431265847 0.000003250022 -1021.43431714556 -0.000004487092 -1021.43431725137 -0.000000105806 -1021.43431725275 -0.000000001376 -1021.43431725286 -0.000000000111 -1021.43431725295 -0.000000000090 -1021.43431725 16 1.016197800984e+03 -6.644340433167e+03 2.472754515181e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289144 IEndB= 289144 NGot= 402653184 MDV= 402469783 LenX= 402469783 LenY= 402380538 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652352 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= 740000000 NMat= 162 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.86D-14 1.00D-09 XBig12= 3.64D+02 7.83D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.86D-14 1.00D-09 XBig12= 1.27D+02 2.62D+00. 159 vectors produced by pass 2 Test12= 1.86D-14 1.00D-09 XBig12= 5.48D-01 4.96D-02. 159 vectors produced by pass 3 Test12= 1.86D-14 1.00D-09 XBig12= 3.17D-04 1.21D-03. 82 vectors produced by pass 4 Test12= 1.86D-14 1.00D-09 XBig12= 2.82D-08 1.15D-05. 7 vectors produced by pass 5 Test12= 1.86D-14 1.00D-09 XBig12= 2.67D-12 1.45D-07. 2 vectors produced by pass 6 Test12= 1.86D-14 1.00D-09 XBig12= 3.69D-15 4.64D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 727 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.586 14.970 253.658 -18.490 3.611 176.595 421.935 20.417 443.352 -58.176 1.931 315.187 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11332S 2017-09-14T07:22:31.000+02:00 -18.80315 -18.80251 -13.97187 -10.01117 -9.95913 -9.95604 -9.91907 -9.91447 -9.90994 -9.90945 -9.90686 -9.90363 -9.90358 -9.90225 -9.90150 -9.89546 -9.89324 -9.89071 -9.88995 -9.88534 -9.88471 -9.88293 -9.87545 -9.87371 -1.01899 -0.93498 -0.83501 -0.79346 -0.74798 -0.72433 -0.71730 -0.70000 -0.67820 -0.66371 -0.64560 -0.63489 -0.61282 -0.60534 -0.59516 -0.57491 -0.55400 -0.54179 -0.53244 -0.51680 -0.49276 -0.49121 -0.48740 -0.46342 -0.45655 -0.44803 -0.43070 -0.42391 -0.42175 -0.41067 -0.40242 -0.39556 -0.39212 -0.38604 -0.37845 -0.36979 -0.36546 -0.35654 -0.35297 -0.34836 -0.34357 -0.33311 -0.32942 -0.32747 -0.32490 -0.31966 -0.31227 -0.31121 -0.30923 -0.29975 -0.29709 -0.29596 -0.29265 -0.29123 -0.28544 -0.28163 -0.27679 -0.27173 -0.26905 -0.26682 -0.26229 -0.24524 -0.20163 -0.17476 -0.14373 -0.02916 -0.01961 0.03357 0.05469 0.07470 0.07914 0.08425 0.08704 0.09033 0.09711 0.09838 0.10136 0.10729 0.10842 0.11168 0.11858 0.12166 0.12371 0.12781 0.13234 0.13401 0.13797 0.14780 0.14902 0.15307 0.15570 0.15976 0.16270 0.16513 0.16995 0.17205 0.17356 0.18108 0.18148 0.18374 0.18781 0.19264 0.19669 0.19805 0.20429 0.20748 0.21085 0.21603 0.22277 0.22390 0.23562 0.23644 0.24433 0.24543 0.24959 0.25169 0.25333 0.25794 0.26129 0.26436 0.27050 0.27281 0.27607 0.28421 0.28674 0.29503 0.29696 0.30408 0.30564 0.31310 0.32212 0.32826 0.33195 0.33624 0.34222 0.34644 0.35140 0.35248 0.35499 0.36368 0.36481 0.36980 0.37761 0.38120 0.38744 0.38841 0.39802 0.40375 0.41086 0.41434 0.42945 0.43321 0.43499 0.43843 0.44692 0.44931 0.45919 0.46340 0.46694 0.47560 0.48432 0.49042 0.49310 0.49832 0.50441 0.51213 0.51623 0.52515 0.53550 0.55046 0.56607 0.57451 0.58047 0.59105 0.59972 0.60949 0.63183 0.64312 0.65594 0.67498 0.67719 0.69099 0.70563 0.70916 0.74503 0.75389 0.78256 0.80795 0.81270 0.82412 0.83450 0.84632 0.85942 0.86951 0.87604 0.87876 0.90178 0.91363 0.92308 0.93533 0.94711 0.95845 0.96414 0.97696 0.98353 0.98921 1.00147 1.00414 1.01542 1.02672 1.03960 1.04748 1.05754 1.06340 1.07014 1.07888 1.08413 1.08628 1.09366 1.10847 1.11070 1.12557 1.13956 1.14914 1.15561 1.17218 1.17636 1.18927 1.20016 1.20481 1.21936 1.22830 1.24828 1.25313 1.26693 1.27480 1.28000 1.30796 1.33561 1.36679 1.38091 1.39612 1.41330 1.42956 1.47700 1.52556 1.54561 1.70970 1.76958 1.78874 22.33987 22.46546 22.51405 22.51714 22.56419 22.58397 22.60121 22.60935 22.62130 22.64292 22.64781 22.65796 22.67068 22.68184 22.68721 22.70436 22.72000 22.73157 22.75228 22.76219 22.85399 31.58767 41.54030 41.56071 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.259873 -0.265608 -0.094452 -0.197946 -0.086161 -0.575778 -0.173767 0.018302 -0.480399 0.265156 -0.368129 -0.466970 0.419083 -0.470884 -0.447605 -0.544365 -0.076554 -0.578137 -0.386870 0.163888 -0.023823 -0.206692 -0.716468 -0.716786 0.233699 0.211980 0.210486 0.225168 0.225328 0.221577 0.228284 0.186112 0.219452 0.228307 0.213582 0.219032 0.214736 0.234071 0.204285 0.208949 0.216647 0.254052 0.195974 0.191392 0.194578 0.225742 0.238043 0.225645 0.204067 0.209166 0.206511 0.212366 0.211603 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 N C C C C C C C C C C C C C C C C C C C C C -0.259873 -0.265608 -0.094452 0.035752 0.125819 -0.140123 0.051561 0.018302 -0.030537 0.265156 0.037436 -0.025081 0.419083 -0.037116 -0.009249 -0.118769 -0.076554 -0.324085 0.000497 0.163888 0.170755 0.257094 -0.077590 -0.086306 0.00000 -8.67543423e-02 -2.86414183e-02 -3.71050390e-01 2.70586479e+02 1.49701198e+01 2.53657681e+02 -1.84902936e+01 3.61083652e+00 1.76594598e+02 -14.1061 -9.5281 -6.4797 -0.0003 0.0005 0.0009 25.3750 39.1080 41.0196 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.5944 38.9068 40.9334 42.9141 57.2173 91.0933 107.3587 122.6710 134.0947 154.8551 162.5420 169.1968 204.4803 216.6395 226.6456 236.3166 243.0226 249.1540 281.6673 291.3004 326.1074 349.7197 374.5906 381.2767 405.6969 418.7222 431.0093 444.7902 457.5603 481.2906 518.1841 540.9784 559.0947 582.5368 593.8483 639.2585 668.8068 682.5003 711.1437 722.3215 742.5146 757.6915 784.5129 815.0753 829.1814 833.9691 837.3655 860.8930 869.0959 877.9892 893.4355 899.0701 914.0048 920.2332 931.4101 940.9828 942.2926 957.5337 966.7818 976.1811 990.5355 1014.1317 1028.7155 1036.1713 1043.8221 1047.2363 1065.6310 1074.0474 1085.1239 1094.9135 1109.7020 1117.5342 1131.5929 1134.8372 1142.9145 1158.6085 1174.9656 1177.1724 1180.6502 1193.1577 1200.6941 1210.8056 1213.4587 1224.3584 1233.2612 1256.1799 1260.3650 1270.1154 1273.8605 1280.6171 1287.9584 1292.4224 1302.3756 1307.0577 1316.2961 1320.9675 1321.7089 1325.5558 1333.1137 1345.9614 1350.5048 1360.9022 1362.6621 1373.7966 1375.2341 1393.4633 1406.9547 1428.2278 1452.8027 1455.0257 1455.6142 1465.0510 1467.2876 1468.8867 1470.5574 1472.2495 1474.7163 1475.8831 1481.2453 1483.3094 1489.8605 1502.6547 1619.1545 1642.3178 2901.1141 2922.6539 2940.8361 2946.8881 2947.1871 2955.0780 2964.6748 2965.6666 2970.2774 2982.6030 2984.2156 2984.8192 2985.2705 2993.0308 3001.2106 3001.4459 3007.5587 3007.8518 3040.4168 3045.7886 3057.8567 3060.0004 3063.4250 3064.5695 3066.9312 3073.0671 3077.1091 3111.4462 3156.9325 3.9519 2.5479 3.8174 4.1571 2.7458 2.7930 2.8452 2.4578 3.7738 3.4175 3.6730 2.4547 2.4342 1.1137 2.2792 2.7797 3.4526 1.1958 4.2851 4.4909 3.4774 4.8001 2.3311 2.2432 3.5520 2.2631 2.8589 2.5744 4.4880 3.5619 3.5657 2.7827 3.8623 3.4956 2.8654 4.0658 4.1935 7.7850 3.2330 6.1871 2.2033 2.6631 2.3959 2.4320 5.0025 1.9713 3.6725 1.6444 2.2738 2.6002 1.6123 2.8382 1.1755 1.9301 2.0447 2.3840 1.7017 1.5762 4.7497 1.9839 3.9784 2.3815 2.2081 2.1365 2.7544 2.7426 2.0615 1.5215 2.0886 2.6234 1.6505 1.6658 1.8954 1.1557 2.2443 1.4128 1.7349 1.7492 1.8502 1.8542 1.6958 1.4374 1.6005 1.2968 1.4518 2.7054 1.2622 1.4155 1.2949 1.4211 1.3318 1.4333 1.2523 1.3722 1.5364 1.3560 1.3331 1.6193 1.4114 1.3461 1.5441 1.2955 1.4355 1.4716 1.2151 1.2154 5.1016 4.2669 1.4473 1.2091 1.8214 1.0896 1.0539 1.0972 1.0766 1.0845 1.0926 1.0912 1.1868 1.0584 1.0482 1.0859 8.9054 10.6873 1.0833 1.0673 1.0821 1.0617 1.0651 1.0763 1.0374 1.0637 1.0363 1.0640 1.0777 1.0758 1.0889 1.0604 1.0954 1.0835 1.0687 1.0661 1.1014 1.1016 1.0994 1.1020 1.1019 1.0998 1.0990 1.0990 1.1049 1.1067 1.0922 0.0014 0.0023 0.0038 0.0045 0.0053 0.0137 0.0193 0.0218 0.0400 0.0483 0.0572 0.0414 0.0600 0.0308 0.0690 0.0915 0.1201 0.0437 0.2003 0.2245 0.2179 0.3459 0.1927 0.1921 0.3445 0.2338 0.3129 0.3001 0.5536 0.4861 0.5641 0.4798 0.7113 0.6989 0.5954 0.9789 1.1052 2.1366 0.9633 1.9019 0.7157 0.9008 0.8688 0.9519 2.0265 0.8078 1.5172 0.7180 1.0119 1.1810 0.7582 1.3517 0.5786 0.9630 1.0451 1.2437 0.8902 0.8515 2.6156 1.1138 2.2998 1.4430 1.3768 1.3515 1.7682 1.7722 1.3792 1.0341 1.4490 1.8530 1.1975 1.2257 1.4300 0.8770 1.7273 1.1174 1.4112 1.4281 1.5195 1.5553 1.4404 1.2415 1.3885 1.1454 1.3010 2.5152 1.1813 1.3453 1.2380 1.3731 1.3017 1.4106 1.2515 1.3812 1.5685 1.3941 1.3721 1.6764 1.4779 1.4368 1.6593 1.4136 1.5705 1.6364 1.3540 1.3905 5.9500 5.1281 1.7997 1.5081 2.2738 1.3779 1.3369 1.3948 1.3717 1.3850 1.4001 1.4004 1.5341 1.3720 1.3709 1.4446 13.7557 16.9836 5.3718 5.3713 5.5138 5.4321 5.4505 5.5375 5.3721 5.5122 5.3869 5.5769 5.6545 5.6471 5.7174 5.5967 5.8131 5.7507 5.6958 5.6828 5.9986 6.0209 6.0565 6.0796 6.0926 6.0855 6.0904 6.1148 6.1638 6.3123 6.4133 0.0249 0.0030 0.0849 0.0740 0.4658 0.5345 10.8411 1.2400 3.4701 1.0414 0.1555 0.2859 0.2411 0.0803 3.2260 0.6358 0.1939 0.0532 1.4873 2.3039 0.1704 4.6826 0.4784 0.0705 3.9138 1.2827 9.2260 3.8048 1.4225 12.9763 5.3828 0.1607 2.3319 3.6190 0.1454 0.9272 1.3136 0.3671 4.1665 2.2361 5.1319 5.1986 0.6930 2.2007 26.8348 1.7391 12.4722 21.6695 0.9935 9.5179 4.0185 3.4597 3.5602 0.9366 10.5963 2.3263 0.6616 3.6062 64.2117 25.1429 78.5103 15.3288 10.3929 14.1101 1.3376 5.8875 1.0223 10.1854 9.6303 15.3312 20.2009 12.0131 1.7991 3.8374 8.5936 3.0276 7.0194 9.6127 35.1997 10.7973 25.2602 8.0000 10.8809 9.4523 6.6795 99.6645 3.2874 0.3733 1.9841 7.1712 7.8131 9.4348 2.3569 4.5147 0.9206 1.0068 3.7531 3.6489 4.9373 16.1631 2.7463 1.7723 3.3247 20.3996 19.3192 15.1436 23.6650 5.2735 62.3072 14.1093 79.8698 5.2088 2.6607 25.0358 4.9008 7.6301 8.1743 5.9543 6.8910 4.9829 24.2721 4.4496 3.4833 8.1466 69.7541 55.2143 19.3030 37.0394 10.2804 20.8887 35.5009 31.6062 29.1224 139.6706 46.0636 14.0486 36.7094 23.3119 18.2912 88.3519 76.9976 51.9048 43.2999 33.1526 11.3483 27.1049 33.4088 72.5664 82.6990 59.7006 50.3231 30.7661 5.0498 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.02 -0.08 0.04 0.03 -0.04 -0.02 -0.10 0.05 -0.04 -0.05 -0.03 0.09 -0.05 0.00 0.03 -0.01 -0.08 0.16 -0.02 -0.07 0.09 -0.02 -0.03 0.06 0.04 0.00 -0.01 -0.01 -0.06 0.07 -0.06 0.10 -0.11 0.02 0.06 -0.08 -0.02 0.00 0.02 -0.12 0.03 -0.02 0.02 -0.02 0.04 -0.05 0.03 0.00 0.00 -0.06 0.04 -0.01 -0.01 -0.01 0.03 0.00 0.01 0.01 -0.04 0.00 0.10 0.08 -0.06 0.04 -0.08 0.00 0.07 0.12 -0.15 0.11 0.10 -0.09 -0.12 -0.01 0.12 -0.07 -0.01 0.06 0.00 -0.05 0.26 0.03 -0.18 0.16 -0.06 -0.10 0.07 0.08 -0.03 0.02 0.09 0.00 -0.02 -0.02 0.12 -0.16 -0.12 0.13 -0.14 0.07 0.07 -0.13 -0.01 0.05 -0.06 -0.15 -0.01 0.02 -0.15 0.05 -0.06 0.00 0.00 0.00 0.08 -0.01 0.06 -0.04 0.03 0.00 -0.03 0.08 -0.01 0.00 0.01 -0.04 0.04 -0.02 0.07 -0.05 -0.01 -0.03 0.18 0.08 -0.02 0.05 -0.10 -0.01 0.04 -0.08 -0.01 0.07 0.11 -0.13 0.00 0.11 -0.19 0.12 0.17 -0.19 0.04 0.09 -0.12 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