Gaussian 09 GINC-KIMIK2160 CBGUSER 000153076 EM64L-G09RevD.01 1-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 336.25829999999974 0 1 AuxInfo=1/0/N:20,21,9,11,12,27,26,23,7,6,25,24,22,15,8,5,18,17,14,10,13,19,16,4,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.1,27.1/rA:55O1O1NNCCCCCC3CCC3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s3s7;s5;s4;s3;s3;s10;s13;s10;s1s13;s16;s17;s2s14s18;s11;s12;s14;s15s22;s17;s18;s24;s25s26;s5;s6;s6;s7;s7;s8;s8;s4;s9;s9;s9;s11;s11;s12;s12;s15;s20;s20;s20;s21;s21;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14485.inp" -scrdir="/scratch/" chk=000153076.chk nprocshared=12 mem=21GB #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 000153076 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 16 16 14 14 12 12 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 18 20 20 20 21 21 21 22 22 23 24 24 25 25 26 26 27 16 19 8 11 12 5 10 35 6 9 28 7 29 30 8 31 32 33 34 36 37 38 13 15 20 39 40 21 41 42 14 16 19 22 23 43 17 18 24 19 25 44 45 46 47 48 49 23 50 51 26 52 27 53 27 54 55 1.2245 1.2248 1.4584 1.4639 1.4639 1.4283 1.414 1.0135 1.5348 1.5252 1.0959 1.5338 1.0941 1.0981 1.5283 1.0923 1.0975 1.0949 1.0977 1.0952 1.095 1.0965 1.4001 1.3951 1.5194 1.0948 1.0972 1.5193 1.0886 1.0974 1.3964 1.4771 1.4772 1.4 1.3934 1.085 1.4772 1.3964 1.4 1.4772 1.4001 1.0961 1.0944 1.0955 1.0959 1.0941 1.0953 1.3952 1.0866 1.0863 1.3951 1.0867 1.3951 1.0867 1.3935 1.0862 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 11 5 5 10 4 4 4 6 6 9 5 5 5 7 7 29 6 6 6 8 8 31 3 3 3 7 7 33 5 5 5 36 36 37 4 4 13 3 3 3 20 20 39 3 3 3 21 21 41 10 10 14 13 13 19 10 10 23 1 1 13 16 16 18 17 17 19 2 2 14 11 11 11 44 44 45 12 12 12 47 47 48 14 14 23 15 15 22 17 17 26 18 18 27 24 24 27 25 25 26 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 11 12 12 10 35 35 6 9 28 9 28 28 7 29 30 29 30 30 8 31 32 31 32 32 7 33 34 33 34 34 36 37 38 37 38 38 13 15 15 20 39 40 39 40 40 21 41 42 41 42 42 14 16 16 19 22 22 23 43 43 13 17 17 18 24 24 19 25 25 14 18 18 44 45 46 45 46 46 47 48 49 48 49 49 23 50 50 22 51 51 26 52 52 27 53 53 27 54 54 26 55 55 110.6153 110.6055 110.2922 122.7682 117.8109 116.3588 110.2736 108.6058 111.4898 110.9314 109.3201 106.1542 112.5588 110.0093 108.8285 110.6449 108.9506 105.588 111.0798 113.348 108.6349 112.391 106.2478 104.6124 110.3411 111.9358 111.4989 106.1893 109.3983 107.2831 112.7619 111.1282 110.1528 108.4057 106.5645 107.5944 123.1593 116.8631 119.9776 111.1788 110.5946 111.9614 105.6141 109.5869 107.6524 111.1833 111.5532 111.8607 104.9335 109.6796 107.3359 119.9161 119.6018 120.4822 120.4782 119.9192 119.6025 120.1044 123.0073 116.8735 122.3588 118.5951 119.0461 120.4717 119.6079 119.9204 120.4856 119.9114 119.603 120.469 120.4948 119.0362 109.448 112.5403 111.8704 106.3534 107.2048 109.1402 109.5377 112.5922 111.7347 106.3356 107.3145 109.0526 119.9768 121.3364 118.6868 120.106 120.0001 119.8934 119.9822 121.4764 118.5414 119.9822 121.3325 118.6853 120.1002 119.9489 119.9508 120.1036 119.9413 119.9551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 12 12 12 8 8 8 12 12 12 8 8 8 11 11 11 10 10 10 35 35 35 5 5 35 35 4 4 4 9 9 9 28 28 28 4 4 4 6 6 6 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 4 4 15 15 4 4 13 13 3 3 3 39 39 39 40 40 40 3 3 3 41 41 41 42 42 42 10 10 16 16 10 10 14 14 13 13 22 22 13 13 19 19 10 10 43 43 1 1 13 13 16 16 24 24 16 16 18 18 17 17 25 25 17 17 19 19 14 14 50 50 17 17 52 52 18 18 53 53 24 24 54 54 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 5 5 5 5 5 5 10 10 10 10 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 15 15 15 15 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 14 14 14 14 16 16 16 16 19 19 19 19 22 22 22 22 23 23 23 23 17 17 17 17 18 18 18 18 24 24 24 24 19 19 19 19 25 25 25 25 23 23 23 23 26 26 26 26 27 27 27 27 27 27 27 27 7 33 34 7 33 34 20 39 40 20 39 40 21 41 42 21 41 42 6 9 28 6 9 28 13 15 13 15 7 29 30 7 29 30 7 29 30 36 37 38 36 37 38 36 37 38 8 31 32 8 31 32 8 31 32 3 33 34 3 33 34 3 33 34 14 16 14 16 23 43 23 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 19 22 19 22 1 17 1 17 2 18 2 18 23 50 23 50 22 51 22 51 18 24 18 24 19 25 19 25 26 52 26 52 2 14 2 14 27 53 27 53 15 51 15 51 27 54 27 54 26 55 26 55 25 55 25 55 177.5047 59.4792 -60.7102 -59.9953 -178.0208 61.7898 -57.3175 -174.315 65.631 179.9998 63.0023 -57.0517 177.3115 60.5536 -59.6892 -60.0 -176.7579 62.9992 -60.1172 178.1338 61.5158 99.3541 -22.395 -139.013 150.0042 -29.9251 -9.7431 170.3276 -58.1599 65.7294 -179.0364 62.201 -173.9097 -58.6756 178.9289 -57.1818 58.0524 53.5009 175.4541 -65.4014 -67.8454 54.1078 173.2523 173.497 -64.5498 54.5947 177.3646 49.6995 -66.1204 53.8282 -73.8369 170.3432 -61.8288 170.5061 54.6862 -60.8553 60.6446 176.1254 67.3279 -171.1722 -55.6914 -178.8269 -57.3271 58.1538 -179.9346 0.0497 -0.0073 179.977 179.9439 -1.4981 0.0122 178.5702 -166.0324 75.9434 -47.3636 -46.0345 -164.0586 72.6343 69.6645 -48.3597 -171.6667 -167.7794 74.1272 -49.0004 -47.0411 -165.1345 71.738 67.9771 -50.1163 -173.2438 179.9699 -0.0124 -0.0142 -179.9965 -0.0374 -179.9623 179.9468 0.0219 -179.9215 0.0061 0.0609 179.9885 0.0273 -179.9797 -179.9552 0.0378 0.0027 179.7177 -178.6416 1.0733 -179.9496 0.0521 -0.0219 179.9797 0.0142 179.9954 -179.9874 -0.0063 -179.9963 -0.0029 0.0054 179.9988 179.9214 -0.0061 -0.0598 -179.9874 -0.0022 -179.9882 179.9792 -0.0068 -0.0225 -179.7377 179.9843 0.2691 0.004 -179.9996 -179.9896 0.0068 0.0115 -179.9979 179.9979 -0.0115 -0.0124 179.997 179.9911 0.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 315 330 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 55 55 55 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= 23871 NPrTT= 120946 LenC2= 20776 LenP2D= 63666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 1.22D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 315 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00205 0.00340 0.00366 0.00422 0.00447 0.00519 0.00661 0.00719 0.00896 0.00916 0.01087 0.01339 0.01432 0.01644 0.01759 0.01795 0.01871 0.01899 0.01957 0.02081 0.02115 0.02120 0.02122 0.02124 0.02135 0.02154 0.02158 0.02161 0.02165 0.02171 0.02443 0.03033 0.03456 0.03968 0.04084 0.04140 0.04253 0.04441 0.04654 0.04725 0.04851 0.04904 0.05202 0.05532 0.05549 0.05558 0.05585 0.05637 0.05655 0.05676 0.05725 0.05745 0.06633 0.08235 0.08642 0.09501 0.09631 0.09712 0.12120 0.12332 0.12986 0.13043 0.13264 0.14988 0.15541 0.15900 0.15975 0.15996 0.16000 0.16000 0.16000 0.16001 0.16002 0.16002 0.16007 0.16013 0.16019 0.16035 0.16115 0.16187 0.17559 0.18247 0.18701 0.19669 0.21677 0.21998 0.22009 0.22106 0.22313 0.22571 0.23028 0.23393 0.23831 0.24481 0.24695 0.24819 0.24974 0.24992 0.25019 0.25175 0.27286 0.29167 0.29702 0.30055 0.30413 0.31049 0.31165 0.32147 0.32594 0.33503 0.33687 0.33914 0.33984 0.33995 0.34085 0.34101 0.34143 0.34178 0.34185 0.34201 0.34233 0.34239 0.34249 0.34278 0.34330 0.34375 0.34447 0.34546 0.34767 0.34947 0.35040 0.35199 0.35203 0.35212 0.35249 0.35259 0.35385 0.35423 0.36519 0.36875 0.38100 0.39242 0.40147 0.41211 0.41909 0.42083 0.44649 0.45082 0.45255 0.45641 0.45884 0.46063 0.46236 0.46392 0.46469 0.48867 0.77156 0.83703 0.92583 RFO step: Lambda=-8.09592502D-08. 1 2 0.00134461 0.00000060 0.00000025 0.00000007 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 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 2.45182 2.40819 2.81092 2.81239 2.81606 2.79382 2.59284 1.96725 2.94429 2.91679 2.09815 2.91722 2.09108 2.09702 2.92531 2.09350 2.09423 2.09097 2.11604 2.08842 2.08645 2.08682 2.75196 2.71769 2.91190 2.08825 2.11731 2.91203 2.08833 2.11659 2.71634 2.76838 2.83267 2.65851 2.64382 2.06498 2.82097 2.69128 2.67832 2.81836 2.67823 2.09048 2.08876 2.08671 2.09022 2.08873 2.08642 2.67891 2.06638 2.07023 2.66249 2.06751 2.66130 2.06848 2.68157 2.07008 2.06979 1.96624 1.96495 1.96362 2.20189 2.09498 1.98521 1.95287 1.88961 1.89075 1.96693 1.88026 1.88075 2.00106 1.91661 1.88558 1.87001 1.91936 1.86692 1.95658 1.90695 1.93774 1.91219 1.88814 1.85961 1.97272 1.88497 1.94444 1.89330 1.90574 1.85836 1.94188 1.92283 1.93617 1.88352 1.88615 1.89158 2.09610 2.12222 2.06484 1.97493 1.88025 1.94213 1.89116 1.91510 1.85534 1.97223 1.88321 1.93882 1.89073 1.91893 1.85518 2.07732 2.10671 2.09915 2.11947 2.11187 2.05184 2.11105 2.08702 2.08512 2.13613 2.07265 2.07441 2.11747 2.07975 2.08597 2.10361 2.09286 2.08672 2.11800 2.11293 2.05226 1.92756 1.95572 1.92082 1.87704 1.89712 1.88384 1.92715 1.95544 1.92267 1.87723 1.89513 1.88439 2.08912 2.06749 2.12657 2.11213 2.08112 2.08992 2.09919 2.06028 2.12371 2.09829 2.06053 2.12437 2.09717 2.09350 2.09251 2.09289 2.09609 2.09421 2.70354 0.60888 -1.42611 -1.33643 2.85209 0.81710 -1.33206 2.86098 0.83373 2.70721 0.61707 -1.41018 2.69865 0.60870 -1.41829 -1.33995 2.85329 0.82629 -1.31877 2.78647 0.75144 1.76897 -0.40898 -2.44401 3.09877 -0.05104 0.00811 3.14149 -1.06693 1.03916 3.06948 1.06745 -3.10965 -1.07933 3.13984 -1.03726 0.99306 1.03819 3.12639 -1.06220 -1.13139 0.95681 3.05141 3.07968 -1.11531 0.97929 2.89896 0.77582 -1.27018 0.76737 -1.35577 2.88141 -1.25572 2.90432 0.85832 -1.06509 1.02479 3.04334 1.05505 -3.13825 -1.11970 3.07571 -1.11759 0.90096 3.12849 -0.01591 -0.00515 3.13363 -3.12310 0.01813 0.01043 -3.13154 -3.11112 1.07982 -1.01645 -1.02724 -3.11949 1.06744 0.99157 -1.10067 3.08625 -3.12170 1.06946 -1.02857 -1.03608 -3.12810 1.05705 0.98437 -1.10764 3.07751 3.13919 -0.00134 0.00040 -3.14014 0.00017 -3.14119 3.13892 -0.00244 -3.13868 0.00200 0.00189 -3.14061 0.00283 -3.14099 -3.13774 0.00162 -0.00920 3.13721 3.13276 -0.00401 -3.13928 0.00377 0.00209 -3.13804 0.00035 -3.14072 3.14048 -0.00059 3.14028 -0.00034 0.00011 -3.14050 3.13834 -0.00235 -0.00378 3.13871 0.00060 -3.14147 -3.14047 0.00064 0.00243 3.13917 -3.13686 -0.00011 0.00035 -3.14089 3.14092 -0.00032 -0.00014 3.14101 -3.14123 -0.00008 -0.00033 -3.14149 3.14091 -0.00025 -0.00003 -0.00001 0.00005 0.00003 0.00003 -0.00001 0.00005 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00004 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00006 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 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0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00003 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00005 -0.00003 -0.00002 -0.00001 0.00001 0.00006 0.00002 -0.00001 -0.00004 -0.00002 0.00000 -0.00002 0.00002 -0.00003 -0.00001 0.00000 0.00005 0.00002 0.00000 0.00002 -0.00003 -0.00002 0.00002 0.00004 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00004 0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00003 0.00002 0.00002 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0.00004 -0.00007 0.00004 0.00009 -0.00008 0.00000 0.00003 -0.00007 -0.00003 -0.00004 0.00008 0.00007 -0.00001 0.00002 -0.00008 -0.00003 -0.00002 0.00012 -0.00002 0.00003 -0.00005 -0.00001 -0.00001 0.00001 0.00002 -0.00009 0.00012 -0.00002 0.00010 -0.00016 -0.00002 -0.00008 0.00015 -0.00001 -0.00020 0.00016 -0.00011 0.00017 0.00002 -0.00001 0.00004 -0.00004 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00006 -0.00006 -0.00003 0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00003 -0.00003 0.00005 0.00001 -0.00001 0.00001 -0.00002 0.00008 -0.00007 -0.00004 0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00108 0.00115 0.00124 0.00059 0.00065 0.00074 -0.00064 -0.00049 -0.00038 -0.00043 -0.00029 -0.00017 -0.00066 -0.00085 -0.00087 -0.00097 -0.00116 -0.00118 -0.00040 -0.00019 -0.00025 -0.00081 -0.00059 -0.00066 -0.00025 -0.00028 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-0.00007 -0.00003 0.00006 -0.00003 0.00002 -0.00003 0.00000 0.00002 0.00000 -0.00002 0.00004 0.00002 -0.00006 -0.00005 0.00005 -0.00002 0.00001 0.00003 -0.00002 0.00007 -0.00008 -0.00005 0.00003 0.00003 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00092 0.00099 0.00110 0.00040 0.00047 0.00058 -0.00057 -0.00043 -0.00032 -0.00038 -0.00025 -0.00013 -0.00066 -0.00086 -0.00091 -0.00098 -0.00119 -0.00124 -0.00009 0.00012 0.00005 -0.00077 -0.00056 -0.00063 -0.00045 -0.00056 0.00019 0.00008 0.00016 0.00003 0.00018 -0.00003 -0.00016 -0.00001 0.00000 -0.00013 0.00002 -0.00012 -0.00016 -0.00017 0.00004 -0.00001 -0.00001 -0.00001 -0.00005 -0.00006 -0.00019 -0.00020 -0.00018 -0.00014 -0.00015 -0.00013 -0.00018 -0.00019 -0.00017 -0.00020 -0.00031 -0.00029 -0.00023 -0.00035 -0.00033 -0.00017 -0.00029 -0.00027 0.00007 0.00002 0.00018 0.00013 0.00003 0.00007 -0.00008 -0.00004 0.00007 0.00006 0.00007 -0.00013 -0.00014 -0.00014 -0.00008 -0.00009 -0.00008 0.00017 0.00014 0.00023 0.00038 0.00035 0.00043 0.00050 0.00047 0.00055 -0.00021 -0.00014 -0.00016 -0.00009 0.00027 0.00030 0.00022 0.00025 -0.00003 0.00003 -0.00010 -0.00004 -0.00001 0.00003 0.00006 0.00010 -0.00006 0.00013 -0.00011 0.00009 -0.00019 -0.00003 -0.00021 -0.00005 0.00008 0.00010 -0.00008 -0.00006 -0.00010 -0.00012 0.00006 0.00003 0.00007 0.00001 0.00005 -0.00001 0.00001 0.00003 0.00002 0.00005 0.00011 -0.00009 0.00007 -0.00013 -0.00001 -0.00001 0.00002 0.00002 0.00005 0.00003 0.00002 0.00000 -0.00005 -0.00003 -0.00004 -0.00002 2.45179 2.40818 2.81105 2.81251 2.81617 2.79381 2.59292 1.96725 2.94432 2.91672 2.09820 2.91725 2.09105 2.09702 2.92537 2.09352 2.09424 2.09100 2.11607 2.08845 2.08645 2.08683 2.75191 2.71771 2.91193 2.08828 2.11734 2.91204 2.08833 2.11660 2.71636 2.76843 2.83270 2.65851 2.64385 2.06497 2.82100 2.69129 2.67830 2.81842 2.67821 2.09048 2.08874 2.08673 2.09026 2.08876 2.08642 2.67893 2.06639 2.07023 2.66253 2.06752 2.66134 2.06849 2.68157 2.07008 2.06980 1.96617 1.96514 1.96317 2.20191 2.09498 1.98516 1.95285 1.88955 1.89085 1.96681 1.88034 1.88079 2.00097 1.91667 1.88564 1.86992 1.91937 1.86700 1.95653 1.90692 1.93772 1.91223 1.88819 1.85962 1.97278 1.88486 1.94441 1.89328 1.90587 1.85833 1.94190 1.92275 1.93618 1.88352 1.88617 1.89162 2.09601 2.12234 2.06481 1.97501 1.88007 1.94211 1.89110 1.91526 1.85534 1.97199 1.88339 1.93870 1.89091 1.91894 1.85518 2.07736 2.10667 2.09915 2.11952 2.11185 2.05181 2.11105 2.08708 2.08505 2.13610 2.07271 2.07437 2.11749 2.07972 2.08597 2.10363 2.09285 2.08670 2.11804 2.11295 2.05220 1.92751 1.95577 1.92080 1.87705 1.89715 1.88382 1.92722 1.95536 1.92262 1.87726 1.89517 1.88440 2.08912 2.06752 2.12655 2.11213 2.08112 2.08992 2.09920 2.06029 2.12369 2.09830 2.06054 2.12435 2.09716 2.09350 2.09253 2.09288 2.09608 2.09422 2.70447 0.60987 -1.42501 -1.33602 2.85256 0.81769 -1.33263 2.86055 0.83341 2.70683 0.61682 -1.41032 2.69799 0.60784 -1.41920 -1.34093 2.85210 0.82506 -1.31886 2.78658 0.75149 1.76820 -0.40955 -2.44464 3.09832 -0.05160 0.00830 3.14157 -1.06676 1.03918 3.06966 1.06742 -3.10982 -1.07934 3.13985 -1.03739 0.99308 1.03807 3.12623 -1.06236 -1.13135 0.95680 3.05140 3.07967 -1.11536 0.97923 2.89877 0.77562 -1.27036 0.76723 -1.35593 2.88128 -1.25590 2.90413 0.85815 -1.06529 1.02448 3.04305 1.05482 -3.13860 -1.12003 3.07554 -1.11788 0.90069 3.12856 -0.01589 -0.00498 3.13376 -3.12306 0.01820 0.01035 -3.13157 -3.11105 1.07988 -1.01638 -1.02737 -3.11963 1.06730 0.99150 -1.10076 3.08617 -3.12153 1.06961 -1.02834 -1.03570 -3.12775 1.05748 0.98487 -1.10718 3.07806 3.13899 -0.00148 0.00024 -3.14023 0.00044 -3.14089 3.13914 -0.00219 -3.13871 0.00203 0.00179 -3.14065 0.00283 -3.14096 -3.13768 0.00172 -0.00927 3.13734 3.13265 -0.00392 -3.13947 0.00374 0.00188 -3.13810 0.00043 -3.14062 3.14040 -0.00065 3.14018 -0.00046 0.00017 -3.14047 3.13840 -0.00234 -0.00373 3.13871 0.00061 -3.14144 -3.14044 0.00069 0.00254 3.13908 -3.13679 -0.00024 0.00034 -3.14091 3.14094 -0.00030 -0.00010 3.14104 -3.14121 -0.00008 -0.00038 -3.14152 3.14087 -0.00027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000012 0.006225 0.001345 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.204648e-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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 18 20 20 20 21 21 21 22 22 23 24 24 25 25 26 26 27 16 19 8 11 12 5 10 35 6 9 28 7 29 30 8 31 32 33 34 36 37 38 13 15 20 39 40 21 41 42 14 16 19 22 23 43 17 18 24 19 25 44 45 46 47 48 49 23 50 51 26 52 27 53 27 54 55 1.2974 1.2744 1.4875 1.4883 1.4902 1.4784 1.3721 1.041 1.558 1.5435 1.1103 1.5437 1.1066 1.1097 1.548 1.1078 1.1082 1.1065 1.1198 1.1051 1.1041 1.1043 1.4563 1.4381 1.5409 1.1051 1.1204 1.541 1.1051 1.12 1.4374 1.465 1.499 1.4068 1.399 1.0927 1.4928 1.4242 1.4173 1.4914 1.4173 1.1062 1.1053 1.1042 1.1061 1.1053 1.1041 1.4176 1.0935 1.0955 1.4089 1.0941 1.4083 1.0946 1.419 1.0954 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 11 5 5 10 4 4 4 6 6 9 5 5 5 7 7 29 6 6 6 8 8 31 3 3 3 7 7 33 5 5 5 36 36 37 4 4 13 3 3 3 20 20 39 3 3 3 21 21 41 10 10 14 13 13 19 10 10 23 1 1 13 16 16 18 17 17 19 2 2 14 11 11 11 44 44 45 12 12 12 47 47 48 14 14 23 15 15 22 17 17 26 18 18 27 24 24 27 25 25 26 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 11 12 12 10 35 35 6 9 28 9 28 28 7 29 30 29 30 30 8 31 32 31 32 32 7 33 34 33 34 34 36 37 38 37 38 38 13 15 15 20 39 40 39 40 40 21 41 42 41 42 42 14 16 16 19 22 22 23 43 43 13 17 17 18 24 24 19 25 25 14 18 18 44 45 46 45 46 46 47 48 49 48 49 49 23 50 50 22 51 51 26 52 52 27 53 53 27 54 54 26 55 55 112.6573 112.5836 112.5071 126.1592 120.0333 113.7441 111.8913 108.2669 108.332 112.6965 107.7312 107.7588 114.6525 109.8134 108.0357 107.1437 109.9715 106.9668 112.1035 109.2602 111.0244 109.5602 108.1825 106.548 113.0288 108.0006 111.4081 108.4783 109.1911 106.4761 111.2613 110.1701 110.9344 107.9179 108.0686 108.3796 120.0976 121.5942 118.3066 113.1552 107.7302 111.2758 108.3552 109.7272 106.303 113.0003 107.8997 111.0864 108.3307 109.9466 106.2938 119.0214 120.7058 120.2726 121.4369 121.0014 117.5617 120.954 119.5775 119.4685 122.3913 118.7541 118.8547 121.3221 119.1607 119.5171 120.5278 119.9118 119.5604 121.3523 121.0621 117.5856 110.4409 112.0546 110.0547 107.5465 108.6969 107.9362 110.4174 112.0384 110.161 107.5572 108.583 107.9677 119.6979 118.4587 121.8433 121.0162 119.2395 119.7437 120.275 118.0452 121.6798 120.2232 118.0595 121.7173 120.1592 119.9487 119.8921 119.9137 120.0969 119.9895 -DE/DX = 0.0|-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 = -0.0001|-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 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 11 11 11 12 12 12 8 8 8 12 12 12 8 8 8 11 11 11 10 10 10 35 35 35 5 5 35 35 4 4 4 9 9 9 28 28 28 4 4 4 6 6 6 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 4 4 15 15 4 4 13 13 3 3 3 39 39 39 40 40 40 3 3 3 41 41 41 42 42 42 10 10 16 16 10 10 14 14 13 13 22 22 13 13 19 19 10 10 43 43 1 1 13 13 16 16 24 24 16 16 18 18 17 17 25 25 17 17 19 19 14 14 50 50 17 17 52 52 18 18 53 53 24 24 54 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 5 5 5 5 5 5 10 10 10 10 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 15 15 15 15 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 14 14 14 14 16 16 16 16 19 19 19 19 22 22 22 22 23 23 23 23 17 17 17 17 18 18 18 18 24 24 24 24 19 19 19 19 25 25 25 25 23 23 23 23 26 26 26 26 27 27 27 27 27 27 27 7 33 34 7 33 34 20 39 40 20 39 40 21 41 42 21 41 42 6 9 28 6 9 28 13 15 13 15 7 29 30 7 29 30 7 29 30 36 37 38 36 37 38 36 37 38 8 31 32 8 31 32 8 31 32 3 33 34 3 33 34 3 33 34 14 16 14 16 23 43 23 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 19 22 19 22 1 17 1 17 2 18 2 18 23 50 23 50 22 51 22 51 18 24 18 24 19 25 19 25 26 52 26 52 2 14 2 14 27 53 27 53 15 51 15 51 27 54 27 54 26 55 26 55 25 55 25 154.9016 34.8862 -81.7103 -76.5716 163.413 46.8165 -76.3216 163.922 47.769 155.1118 35.3554 -80.7976 154.6213 34.8761 -81.2619 -76.7736 163.4812 47.3432 -75.5597 159.6527 43.0542 101.3545 -23.433 -140.0316 177.5463 -2.9243 0.4646 179.994 -61.1304 59.5393 175.868 61.1602 -178.1701 -61.8413 179.8998 -59.4305 56.8983 59.4841 179.1291 -60.8593 -64.8239 54.821 174.8327 176.4526 -63.9025 56.1092 166.0984 44.4513 -72.776 43.9669 -77.6802 165.0925 -71.9475 166.4054 49.1781 -61.0252 58.7163 174.3707 60.4499 -179.8087 -64.1543 176.2253 -64.0333 51.6211 179.2495 -0.9115 -0.2952 179.5438 -178.9402 1.0386 0.5974 -179.4239 -178.2542 61.8688 -58.2381 -58.8565 -178.7335 61.1596 56.8131 -63.0639 176.8292 -178.8605 61.2758 -58.9327 -59.3633 -179.227 60.5645 56.4004 -63.4633 176.3282 179.8625 -0.0769 0.0228 -179.9166 0.0099 -179.9769 179.8469 -0.1399 -179.8334 0.1147 0.108 -179.9439 0.1624 -179.9654 -179.7793 0.0929 -0.5274 179.749 179.4939 -0.2297 -179.8673 0.2161 0.1199 -179.7967 0.02 -179.9499 179.9362 -0.0336 179.9246 -0.0194 0.0065 -179.9374 179.8134 -0.1348 -0.2167 179.8351 0.0346 -179.9931 -179.9356 0.0368 0.1391 179.8614 -179.7286 -0.0064 0.0199 -179.96 179.9617 -0.0182 -0.0082 179.9668 -179.9795 -0.0045 -0.0191 -179.9942 179.9608 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 336.25829999999974 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-0.00590 -0.00713 -0.00067 0.01168 0.00117 0.00024 0.00024 -0.00122 0.00112 -0.00003 -0.00025 -0.00020 -0.00008 0.00048 0.00093 0.00021 -0.00008 -0.00172 -0.00034 -0.00060 0.00221 0.00043 0.00125 0.00021 0.00205 -0.00042 0.00012 -0.00013 -0.00006 -0.00009 0.00010 0.00013 -0.00014 0.00003 -0.00005 -0.00007 0.00668 0.00715 -0.00242 0.00108 -0.00405 0.00032 -0.00305 -0.00052 -0.00661 -0.00159 0.00019 -0.00031 0.00049 -0.00029 0.00539 0.00223 -0.00075 -0.00032 0.00139 -0.00139 -0.00566 0.01020 -0.00086 -0.01950 -0.01387 0.00421 0.01389 0.03996 -0.05874 -0.00066 0.03703 -0.01903 0.02924 -0.00653 0.04759 -0.02893 -0.01415 0.01809 0.07074 0.00443 -0.01523 -0.04623 0.00891 -0.01849 -0.00660 0.00831 0.07319 0.01010 0.03718 -0.00037 -0.11891 0.02186 -0.06909 -0.00667 -0.00558 0.07874 0.01017 -0.00067 -0.00217 0.00075 0.00106 0.00032 -0.00080 0.00154 0.00045 -0.00008 0.00018 0.01509 0.01970 0.00106 0.00130 0.00003 0.00009 -0.00043 -0.00156 -0.00170 -0.00227 0.04095 -0.08059 0.09161 0.08658 0.37002 -0.20723 -0.71801 0.11188 0.13520 -0.14229 0.22392 0.14647 -0.03263 0.12729 0.04974 0.01865 -0.25647 -0.00691 -0.05489 0.06847 -0.00495 -0.09544 -0.02956 0.10079 -0.04662 0.12482 -0.09844 -0.08172 0.09737 -0.19307 -0.19646 -0.47233 0.44589 -0.52197 -0.22270 -0.61412 -0.13046 -0.04756 0.42188 -0.08978 -0.03456 -0.25403 0.24173 -0.15233 0.01366 -0.04868 -0.39256 -0.29299 -0.04519 -0.06073 -0.13119 0.04713 -0.04400 -0.15673 0.27064 -0.13200 0.25225 -0.28947 -0.17491 -0.08013 -0.15671 -0.70936 -0.50501 -0.98889 0.07294 0.13801 -0.94924 0.23232 0.28315 0.27893 -0.71286 0.70396 1.28002 -0.68597 1.19376 0.72219 0.57196 0.43379 -1.25024 -0.65025 -0.63447 -0.18466 0.45862 -0.24177 -0.20904 -0.20718 0.21758 0.10410 0.08601 -0.15290 0.12345 -0.22187 -0.51100 -0.57314 -0.01873 0.10283 -0.36495 -0.18475 -0.41589 -0.21227 -0.22070 0.34453 1.49913 -0.01845 0.33869 0.75750 -0.20525 -0.10528 -0.80803 0.39733 -0.90990 0.07503 0.25614 0.77707 0.22913 -2.43077 0.78098 -0.05318 0.86994 0.90361 0.19743 0.58642 -0.41842 -0.64246 -0.37888 -0.00265 0.21164 -0.30572 0.19465 -0.08003 0.10629 -0.00871 0.03413 0.58986 -0.68729 0.06583 0.25889 -0.37810 -0.04635 0.00092 0.11984 0.18774 -0.83039 0.16241 0.16006 -0.03523 0.25776 -0.55693 -0.26808 -0.67633 -1.47115 0.16798 -0.08495 -0.28978 -0.14687 -0.39541 0.05892 -0.14974 -0.02908 0.15242 0.70212 -0.48311 0.24575 -0.63496 0.02651 0.50294 -2.48493 0.15694 0.79667 -0.10056 1.00153 -0.15575 0.33335 0.16725 -1.09680 -1.52742 -1.32358 -0.37208 -0.30637 -0.27280 0.31965 1.40135 0.06012 0.39828 -0.12413 -0.05407 0.01382 -0.21967 2.29193 -0.57183 1.08838 -0.05103 -0.05453 0.22092 -0.05753 -0.04477 -0.06389 -0.06374 0.03702 0.00158 -0.06456 0.06626 -0.01736 -0.00352 -0.00902 -0.02317 0.01158 -0.02105 0.00627 0.00353 -0.02111 0.03243 0.00601 0.10776 0.02151 -0.00505 -0.02020 -0.03005 0.01132 0.00962 0.01188 -0.00540 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 54 H 1S 2S 55 H 1S 2S 1 -1.9447 -0.3959 1.7522 2.6474 -149.4224 -158.8778 -157.9796 6.3594 11.5746 5.9936 6.0042 -3.4512 -2.5530 6.3594 11.5746 5.9936 123.1887 -17.2992 -15.4182 3.3035 4.9024 60.4760 15.6312 -18.2449 -2.7889 13.5082 -7924.7536 -3103.2737 -2277.5310 260.3592 242.0101 37.1360 8.7694 199.3397 80.0162 -1814.7983 -1747.2560 -955.4084 84.6854 27.8431 20.3718 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.25829999999974 AuxInfo=1/0/N:20,21,9,11,12,27,26,23,7,6,25,24,22,15,8,5,18,17,14,10,13,19,16,4,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.1,27.1/rA:55O1O1NNCCCCCC3CCC3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s3s7;s5;s4;s3;s3;s10;s13;s10;s1s13;s16;s17;s2s14s18;s11;s12;s14;s15s22;s17;s18;s24;s25s26;s5;s6;s6;s7;s7;s8;s8;s4;s9;s9;s9;s11;s11;s12;s12;s15;s20;s20;s20;s21;s21;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2876268 0.1078822 0.1019574 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= 314 314 314 314 314 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 23871 NPrTT= 120946 LenC2= 20236 LenP2D= 61212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 1.41D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 308 308 308 308 309 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1151.12332165162 -1151.24135872844 -0.118037076818 -1151.24787722802 -0.006518499579 -1149.99273219358 1.255145034435 -1151.56445201787 -1.571719824284 -1151.59533380166 -0.030881783794 -1151.65083847192 -0.055504670256 -1151.65211265728 -0.001274185363 -1151.65268432448 -0.000571667197 -1151.65283973287 -0.000155408396 -1151.65284910812 -0.000009375241 -1151.65254260530 0.000306502819 -1151.65254324801 -0.000000642710 -1151.65254344392 -0.000000195912 -1151.65254376649 -0.000000322574 -1151.65254386206 -0.000000095565 -1151.65254386709 -0.000000005036 -1151.65254386753 -0.000000000433 -1151.65254386766 -0.000000000132 -1151.65254386769 -0.000000000034 -1151.65254387 20 1.147763123991e+03 -7.783958521454e+03 2.933054581626e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1438351035. IVT= 343356 IEndB= 343356 NGot= 2818572288 MDV= 1397703982 LenX= 1397703982 LenY= 1397597265 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= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.65094337e-01 -1.55760899e-01 6.89371244e-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 54 55 8 8 7 7 6 6 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 -0.034303245 -0.042658376 0.067397623 0.031234343 0.034652771 -0.054065151 -0.001232416 0.002871172 -0.002850278 0.034305610 0.009334548 -0.023307403 -0.022042783 -0.004525188 0.006568753 -0.001051287 0.001148102 0.000063494 -0.011348589 -0.005073092 0.008000216 0.004962980 -0.016892845 0.000367425 0.001052268 -0.011231682 0.002958860 -0.035697291 -0.033238509 0.033618540 -0.014180107 -0.002873047 -0.013261191 0.005152424 -0.000136411 -0.017765346 0.016871920 -0.001581742 0.026075796 0.003585450 0.003483674 -0.011407030 -0.008645404 0.004177106 -0.029119874 0.024718173 0.030638293 -0.054861886 -0.005602329 -0.002305516 0.002439179 0.002324303 0.003256355 -0.006959038 -0.019318353 -0.021098829 0.031420310 -0.011022409 0.007720451 0.002946311 0.009611291 0.008352737 -0.004004583 0.007915851 0.008426728 -0.009575638 -0.005799183 -0.003472543 -0.001407361 0.001185411 -0.002360054 0.011874540 0.009451901 0.006659378 -0.002947919 0.000426963 -0.002806908 0.011699228 0.009672704 0.007249120 -0.003948541 -0.002457540 -0.003106261 -0.008774029 0.002570668 0.006030351 -0.004207584 -0.007210546 -0.000869949 0.000477560 0.006704711 0.000260607 -0.003192857 -0.002299319 -0.003925560 0.006486073 -0.006287433 0.003197081 -0.003171493 0.003091318 0.008291074 0.013107973 0.007445574 0.005295625 0.008911185 0.001343232 0.004538262 0.004730120 -0.005424545 0.000619093 0.000407631 0.001896113 -0.006368531 -0.000373247 0.006884553 0.001066313 -0.004334627 0.005044398 0.009614367 0.011061732 -0.001083256 -0.009657956 0.004001316 0.004378529 0.007257920 0.012821917 -0.004551959 -0.003913323 0.004721161 -0.003667456 0.005971825 -0.001685283 -0.003328263 -0.002802260 0.004839209 0.000591643 -0.005203785 -0.003179476 0.006964148 -0.000174345 -0.001191947 -0.002194825 0.006170797 -0.001933982 -0.003877409 -0.003169005 -0.003246764 0.006525771 0.004220659 -0.000060243 -0.002572545 -0.000740289 -0.005263906 -0.006434808 -0.004262291 0.000089787 -0.001998007 0.000613381 -0.007409896 0.002387242 0.000012052 0.005860560 0.005331818 0.003318454 0.000560075 0.067397623 0.013899215 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1151.69235825841 -1151.69237381081 -0.000015552406 -1151.69237172857 0.000002082243 -1151.69237392923 -0.000002200660 -1151.69237399550 -0.000000066274 -1151.69237399894 -0.000000003440 -1151.69237400028 -0.000000001339 -1151.69237400038 -0.000000000095 -1151.69237400033 0.000000000050 -1151.69237400 9 1.145785849025e+03 -7.583822448147e+03 2.834221101005e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1438351035. IVT= 343356 IEndB= 343356 NGot= 2818572288 MDV= 1397703982 LenX= 1397703982 LenY= 1397597265 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= 53301 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V -18.753977 -18.751488 -14.015849 -13.980718 -9.988566 -9.987995 -9.967492 -9.946439 -9.928936 -9.927116 -9.926911 -9.924842 -9.922493 -9.922080 -9.921610 -9.917632 -9.917295 -9.916404 -9.914903 -9.914434 -9.911718 -9.908829 -9.893565 -9.890618 -9.890209 -9.881187 -9.874617 -0.944951 -0.942621 -0.866608 -0.828721 -0.798368 -0.783090 -0.729526 -0.726054 -0.694542 -0.691927 -0.688744 -0.680728 -0.664519 -0.643208 -0.614565 -0.607697 -0.593892 -0.578686 -0.559908 -0.553749 -0.544946 -0.525997 -0.520240 -0.495496 -0.493024 -0.480899 -0.456841 -0.441296 -0.434390 -0.427836 -0.425453 -0.421179 -0.414582 -0.414116 -0.406405 -0.393447 -0.389580 -0.387818 -0.386831 -0.381929 -0.374373 -0.366690 -0.364791 -0.360256 -0.350857 -0.347023 -0.343476 -0.343212 -0.337550 -0.334942 -0.328942 -0.326957 -0.320554 -0.316621 -0.315545 -0.310308 -0.307697 -0.305192 -0.300696 -0.293235 -0.287774 -0.279292 -0.276796 -0.267490 -0.243252 -0.238416 -0.237500 -0.214100 -0.204060 -0.184884 -0.156070 -0.129620 -0.081240 -0.052057 -0.033936 0.010151 0.015927 0.069909 0.074427 0.084524 0.086688 0.092991 0.095908 0.101064 0.101634 0.106155 0.112044 0.116231 0.119385 0.122524 0.126090 0.126870 0.131349 0.134762 0.139385 0.143483 0.145190 0.149722 0.151933 0.154540 0.155760 0.162664 0.166976 0.170326 0.174376 0.180568 0.183330 0.185506 0.187094 0.190867 0.194598 0.198422 0.201082 0.204139 0.207299 0.210197 0.213952 0.215510 0.217534 0.221304 0.227492 0.233528 0.239469 0.240639 0.246204 0.247904 0.255054 0.259304 0.264848 0.271543 0.276526 0.284139 0.286602 0.293745 0.294959 0.296479 0.302987 0.306173 0.313331 0.316577 0.320248 0.324811 0.332576 0.337786 0.340345 0.345691 0.347545 0.348445 0.353754 0.355626 0.360884 0.363374 0.366719 0.369003 0.373004 0.377017 0.379288 0.380883 0.384493 0.386428 0.391353 0.406574 0.408312 0.412697 0.413855 0.422351 0.426607 0.432326 0.438700 0.443789 0.451096 0.461485 0.466698 0.468207 0.474190 0.477823 0.482651 0.488566 0.491433 0.494147 0.503540 0.507469 0.515116 0.521653 0.528293 0.531700 0.536876 0.553146 0.557707 0.563327 0.576442 0.599508 0.604750 0.612876 0.618548 0.629168 0.644977 0.651938 0.672743 0.679938 0.681947 0.709069 0.723599 0.727909 0.766289 0.774512 0.781234 0.799952 0.831344 0.834812 0.845323 0.851146 0.859321 0.873991 0.883687 0.894352 0.898286 0.907770 0.917502 0.923848 0.931160 0.937725 0.948221 0.971170 0.982229 0.983957 0.994137 0.999732 1.004195 1.012798 1.025877 1.037746 1.040442 1.045280 1.057829 1.058735 1.069287 1.086208 1.089387 1.091947 1.102553 1.109267 1.119345 1.134815 1.138922 1.146415 1.156929 1.168979 1.190381 1.195736 1.200218 1.217514 1.231725 1.233495 1.245611 1.254422 1.269184 1.275948 1.298564 1.315866 1.327839 1.335649 1.372752 1.379817 1.401823 1.438414 1.472153 1.484157 1.536105 1.583738 1.675524 1.742850 22.240798 22.443760 22.488353 22.503788 22.519600 22.563400 22.568846 22.574722 22.586185 22.603453 22.626469 22.637891 22.644314 22.649849 22.653154 22.671916 22.689693 22.696638 22.713522 22.723075 22.746797 22.782495 22.793480 31.547995 31.562439 41.543144 41.574070 29.117421 29.117106 22.044275 22.049777 15.954088 15.954481 15.955179 15.960088 15.951992 15.952216 15.951830 15.951990 15.955531 15.955002 15.955640 15.953978 15.953837 15.953867 15.958472 15.959189 15.959139 15.953518 15.956165 15.957597 15.956968 15.957166 15.956910 2.560954 2.559851 1.864014 1.707103 1.572817 1.524477 1.508642 1.557402 1.690526 1.483439 1.655415 1.391972 1.649156 1.459217 1.715926 1.468943 1.514914 1.462943 1.507110 1.385676 1.499914 1.451246 1.458373 1.376120 1.306358 1.372663 1.572258 1.258059 1.525660 1.108865 1.322808 1.168467 1.264608 1.091792 1.381080 1.077416 1.127931 1.111623 1.155798 1.504779 1.176341 1.354224 1.913849 1.721798 1.291397 1.320302 1.196739 1.333278 1.145996 1.263548 1.314046 1.309925 1.197746 1.411906 1.411766 1.219112 1.498462 1.380899 1.200209 1.308577 1.196942 1.241675 1.282837 1.340316 1.634447 1.193825 1.295912 2.386698 2.377979 1.605137 1.687300 1.825612 1.601879 1.453606 1.578162 1.694497 1.921177 1.078886 1.081563 1.009029 1.371138 1.563330 1.179085 1.375226 1.268488 1.166893 1.151776 1.614314 1.329133 1.397833 1.229838 1.221388 1.234358 1.233663 1.258689 1.163488 1.242177 1.819799 1.162686 1.090141 1.379689 1.155093 1.170607 1.328419 1.151691 1.178961 1.291905 1.127832 1.439947 1.359895 1.410403 1.465060 1.412066 1.442701 1.539086 1.238973 1.544971 1.489222 1.270934 1.382490 1.251259 1.398128 1.373778 1.565713 1.480788 1.408034 1.244452 1.594548 1.327910 1.477265 1.547348 1.533115 1.552804 1.828529 1.504116 1.816320 1.592274 1.540255 1.873326 1.753903 1.660571 1.893364 1.531933 1.582022 2.066250 1.700587 1.679397 1.717947 1.791910 1.876752 1.915711 1.738924 1.783630 1.823102 1.782956 1.877820 1.710348 1.854708 1.888844 1.911794 2.072593 1.800389 2.132257 1.908523 2.002742 2.016145 1.773687 2.024412 2.362719 1.853371 1.983818 2.309799 2.057707 1.911288 2.332823 1.948233 2.523103 1.976772 2.177910 2.544993 2.216727 2.286297 1.987773 1.807787 1.952047 1.985943 2.058889 2.198831 1.993990 2.050816 1.696317 2.841900 2.030994 2.042562 2.937555 2.568488 2.192524 1.946875 2.532517 2.911576 3.043541 2.242037 2.348277 2.449600 2.456463 2.561995 2.387445 2.397275 2.384660 2.510962 2.532589 2.327482 2.491017 2.760153 2.832421 2.859315 2.727951 2.875707 2.848095 2.918008 2.643788 2.867145 2.887119 2.755059 2.890633 2.887129 2.864746 2.955912 2.835865 2.872349 2.906491 2.930315 2.766682 2.667642 2.698081 2.733131 2.603104 2.611591 2.750822 2.747474 2.702980 2.659525 2.665592 2.653015 2.761825 2.876400 2.705533 2.754294 2.735166 2.744795 2.755692 2.873595 2.996554 2.918112 2.965653 2.755085 2.985746 2.819470 3.056023 2.846202 2.836403 2.854432 2.741723 2.862435 2.869388 2.904299 2.983190 2.980902 3.874998 3.952165 5.081736 5.254754 57.415670 57.407973 57.411962 57.410988 57.408622 57.410228 57.402954 57.407517 57.410688 57.412461 57.408295 57.383613 57.381350 57.396213 57.392041 57.393860 57.377707 57.404792 57.393246 57.395354 57.397876 57.384903 57.380319 80.072562 80.071710 105.845165 105.840434 1.145785849025D+03 PT22980.300S Fri Sep 1 13:28:50 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|54 H 1S|2S|55 H 1S|2S 1.13238 0.85929 0.96181 0.86091 1.19588 1.05577 1.17117 0.38354 0.33619 0.28595 1.13244 0.85922 0.97219 0.84762 1.19358 1.02738 1.17926 0.35608 0.31461 0.28522 1.15940 0.83081 0.83563 0.75369 0.92712 0.99480 1.10253 0.06020 0.14115 0.24977 1.15909 0.83111 0.81634 0.75822 0.97090 1.13227 1.02425 0.11438 0.39489 0.21992 1.17428 0.81412 0.73150 0.56308 0.78591 0.91119 0.92706 0.03446 0.06137 0.09175 1.17425 0.81414 0.72450 0.61480 0.89892 0.87252 0.90955 0.16709 0.03374 0.16865 1.17422 0.81412 0.72007 0.64781 0.92539 0.87076 0.89084 0.22537 0.08438 0.15795 1.17427 0.81412 0.72949 0.63876 0.93445 0.87988 0.84516 0.16155 0.09654 0.10993 1.17419 0.81427 0.72311 0.71278 0.92829 0.91535 0.89065 0.24947 0.21435 0.16733 1.17434 0.81375 0.76549 0.31960 0.89828 0.80315 0.89402 -0.03376 0.06348 -0.01831 1.17427 0.81420 0.73493 0.58892 0.87274 0.83556 0.95188 0.04298 0.10176 0.18987 1.17425 0.81415 0.73252 0.60523 0.80882 0.94658 0.91031 0.05484 0.16559 0.12045 1.17417 0.81362 0.74120 0.47069 0.90468 0.85636 0.91438 0.03312 0.11713 -0.08708 1.17428 0.81360 0.75330 0.46571 0.88077 0.82547 0.93336 -0.05296 0.05974 -0.16941 1.17428 0.81398 0.75183 0.52619 0.90733 0.83192 0.91424 0.19646 0.21421 0.05578 1.17444 0.81352 0.78476 0.33801 0.87178 0.77352 0.89367 0.16790 0.14791 0.18970 1.17429 0.81363 0.75485 0.45584 0.88213 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 54 H 1S 2S 55 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|54 H 1S|2S|55 H 1S|2S 1.13249 0.85923 0.96410 0.88943 1.23667 1.02279 1.11550 0.40547 0.37688 0.30580 1.13254 0.85915 0.97574 0.86880 1.24411 0.98449 1.13292 0.37668 0.33729 0.28686 1.15942 0.83090 0.82885 0.76763 0.90553 1.02673 1.07093 0.05805 0.21512 0.25346 1.15914 0.83105 0.81924 0.76923 0.98508 1.10654 1.01639 0.16521 0.38528 0.18416 1.17438 0.81413 0.73029 0.58989 0.76866 0.88657 0.92513 0.04286 0.04920 0.08931 1.17429 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0.30143 0.51665 0.23557 0.50951 0.28287 0.51262 0.28127 0.50918 0.26751 0.50926 0.28256 0.51257 0.28351 0.50899 0.25227 0.50976 0.19780 0.51566 0.25020 0.51010 0.19823 0.51005 0.19972 0.51534 0.24815 0.51523 0.24709 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 54 55 O O N N C C 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 -0.308355 -0.198566 -0.116626 -0.421320 -0.070418 -0.371585 -0.415806 -0.372223 -0.759710 0.311918 -0.311593 -0.317100 0.048843 0.332436 -0.371625 -0.109944 0.287847 0.261712 -0.272604 -0.675986 -0.678378 -0.442231 -0.234493 -0.385614 -0.379642 -0.228624 -0.230468 0.215474 0.254790 0.189270 0.211918 0.210749 0.193007 0.196707 0.372848 0.230045 0.218941 0.232714 0.203957 0.184801 0.210746 0.185841 0.247784 0.207622 0.206118 0.223314 0.208181 0.203924 0.238744 0.292439 0.234138 0.291664 0.290234 0.236513 0.237672 0.00000 -1.28336240e+00 -1.35547554e-01 7.18908185e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2620 -0.3445 1.8273 3.7548 -144.6193 -159.7623 -161.7816 3.6811 12.4836 2.9752 10.7684 -4.3746 -6.3939 3.6811 12.4836 2.9752 92.4882 -8.2615 -6.1332 -21.9051 3.3735 76.0072 -12.1733 -10.9239 -2.2285 9.7983 -9819.6644 -2723.0530 -2407.7202 618.2163 443.8901 490.3570 136.4778 306.2466 173.5464 -2211.1239 -2191.6539 -907.0312 66.1153 35.7155 146.3634 0 -1151.692374 8.105E-9 1.393E-5 8.0060757,-3.2523766,-4.7536991,2.736783,9.281266,2.2120179 C01 [X(C23H28N2O2)] -1.2833624 -0.1355476 0.7189082 @ -0.000004587 -0.000001302 -0.000040410 0.000001152 -0.000009269 0.000010953 0.000007970 -0.000038307 -0.000033375 0.000000553 -0.000035822 0.000060376 0.000016015 -0.000005219 0.000004248 -0.000024210 -0.000005063 -0.000013985 0.000008569 -0.000013161 0.000014018 -0.000007106 -0.000024852 0.000023644 0.000005279 0.000015925 -0.000010234 0.000016558 0.000031553 -0.000017268 -0.000029675 0.000036012 0.000001308 0.000043761 0.000028149 0.000008193 -0.000024532 -0.000013615 -0.000014410 0.000005727 -0.000012305 0.000016372 0.000001648 -0.000005706 -0.000004178 -0.000019833 -0.000016213 0.000057484 0.000006322 0.000016531 -0.000000382 0.000012588 -0.000006629 0.000016554 0.000004778 0.000026853 -0.000029372 -0.000001758 -0.000001544 -0.000008474 -0.000003328 -0.000001617 -0.000015128 0.000000908 0.000003853 -0.000000802 0.000006607 -0.000010077 -0.000010366 -0.000014511 -0.000005416 -0.000005366 -0.000012624 -0.000006300 -0.000006239 0.000011923 0.000004747 0.000003976 0.000003296 -0.000000814 0.000019174 -0.000007616 -0.000011149 -0.000011376 0.000001635 0.000003526 0.000016284 0.000001429 -0.000005376 -0.000000102 0.000003711 -0.000003229 0.000001904 0.000002179 -0.000001943 -0.000007346 -0.000005641 0.000004202 -0.000013770 -0.000013051 0.000013171 -0.000002399 -0.000006142 0.000014253 0.000002927 -0.000002114 0.000005868 0.000006443 -0.000004523 0.000006357 -0.000004430 0.000000857 -0.000000725 -0.000000914 0.000014940 0.000001005 -0.000005380 0.000003423 0.000008406 0.000004492 -0.000005963 0.000012470 0.000003246 -0.000011518 0.000004721 -0.000008775 0.000010018 0.000003338 -0.000006235 0.000003189 0.000002628 -0.000002859 0.000003210 0.000000963 -0.000008669 0.000002793 -0.000007776 -0.000008194 0.000008577 -0.000000150 -0.000003004 -0.000011888 0.000001299 0.000001374 -0.000000649 -0.000005764 -0.000001595 0.000004481 -0.000002603 -0.000000074 0.000000679 0.000002438 0.000000069 -0.000003559 0.000001853 0.000006597 0.000001700 0.000000649 0.000003502 -0.000002788 -0.000000555 0.000007563 0.000001141 0.000001729 0.000004410 336.25829999999974 AuxInfo=1/0/N:20,21,9,11,12,27,26,23,7,6,25,24,22,15,8,5,18,17,14,10,13,19,16,4,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.1,27.1/rA:55O1O1NNCCCCCC3CCC3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s3s7;s5;s4;s3;s3;s10;s13;s10;s1s13;s16;s17;s2s14s18;s11;s12;s14;s15s22;s17;s18;s24;s25s26;s5;s6;s6;s7;s7;s8;s8;s4;s9;s9;s9;s11;s11;s12;s12;s15;s20;s20;s20;s21;s21;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000153076 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C23H28N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.25829999999974 0 1 AuxInfo=1/0/N:20,21,9,11,12,27,26,23,7,6,25,24,22,15,8,5,18,17,14,10,13,19,16,4,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.1,27.1/rA:55O1O1NNCCCCCC3CCC3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s3s7;s5;s4;s3;s3;s10;s13;s10;s1s13;s16;s17;s2s14s18;s11;s12;s14;s15s22;s17;s18;s24;s25s26;s5;s6;s6;s7;s7;s8;s8;s4;s9;s9;s9;s11;s11;s12;s12;s15;s20;s20;s20;s21;s21;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12032.inp" -scrdir="/scratch/" chk=000153076-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 000153076 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 16 16 14 14 12 12 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000320 0.000072 0.098547 0.023294 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.546584e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2452.1230785813 326 760 326 98 98 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 55 55 55 1.00e+00 60 F C23H28N2O2 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 0 0 336.25829999999974 AuxInfo=1/0/N:20,21,9,11,12,27,26,23,7,6,25,24,22,15,8,5,18,17,14,10,13,19,16,4,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.1,27.1/rA:55O1O1NNCCCCCC3CCC3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s3s7;s5;s4;s3;s3;s10;s13;s10;s1s13;s16;s17;s2s14s18;s11;s12;s14;s15s22;s17;s18;s24;s25s26;s5;s6;s6;s7;s7;s8;s8;s4;s9;s9;s9;s11;s11;s12;s12;s15;s20;s20;s20;s21;s21;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2876268 0.1078822 0.1019574 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= 23871 NPrTT= 120946 LenC2= 20236 LenP2D= 61212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 1.41D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 307 307 308 309 309 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1151.19182714265 -1151.29598543143 -0.104158288780 -1151.29337880937 0.002606622064 -1150.01982771272 1.273551096644 -1151.57697615793 -1.557148445202 -1150.24211242200 1.334863735924 -1151.54226570814 -1.300153286139 -1151.67356021851 -0.131294510371 -1151.68685979441 -0.013299575896 -1151.69118064092 -0.004320846511 -1151.69189332941 -0.000712688488 -1151.69199080901 -0.000097479599 -1151.69200074647 -0.000009937463 -1151.69200513024 -0.000004383774 -1151.69211757217 -0.000112441928 -1151.69213283796 -0.000015265790 -1151.69212201154 0.000010826426 -1151.69213347049 -0.000011458958 -1151.69213405774 -0.000000587246 -1151.69213406652 -0.000000008776 -1151.69213406732 -0.000000000800 -1151.69213406748 -0.000000000166 -1151.69213406749 -0.000000000007 -1151.69213407 23 1.145787000883e+03 -7.583823694996e+03 2.834221481464e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 341944 IEndB= 341944 NGot= 939524096 MDV= 939305395 LenX= 939305395 LenY= 939198678 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 939523216 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= 730000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.23D-14 1.00D-09 XBig12= 1.44D+03 2.93D+01. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.23D-14 1.00D-09 XBig12= 3.16D+02 3.15D+00. 165 vectors produced by pass 2 Test12= 2.23D-14 1.00D-09 XBig12= 9.25D-01 6.25D-02. 165 vectors produced by pass 3 Test12= 2.23D-14 1.00D-09 XBig12= 4.86D-04 2.20D-03. 94 vectors produced by pass 4 Test12= 2.23D-14 1.00D-09 XBig12= 5.88D-08 1.72D-05. 8 vectors produced by pass 5 Test12= 2.23D-14 1.00D-09 XBig12= 7.61D-12 1.95D-07. 2 vectors produced by pass 6 Test12= 2.23D-14 1.00D-09 XBig12= 4.91D-15 8.07D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 764 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 292.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 379.780 -33.859 264.222 -71.837 -41.778 233.855 721.036 -113.208 581.786 -191.753 -160.924 479.312 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12514.700S Fri Sep 1 14:21:16 2017 -18.75397 -18.75149 -14.01584 -13.98068 -9.98857 -9.98799 -9.96749 -9.94643 -9.92894 -9.92711 -9.92691 -9.92484 -9.92249 -9.92207 -9.92161 -9.91762 -9.91730 -9.91641 -9.91488 -9.91442 -9.91172 -9.90882 -9.89356 -9.89061 -9.89019 -9.88118 -9.87462 -0.94495 -0.94262 -0.86661 -0.82871 -0.79836 -0.78308 -0.72952 -0.72605 -0.69455 -0.69192 -0.68875 -0.68072 -0.66452 -0.64321 -0.61457 -0.60770 -0.59389 -0.57869 -0.55991 -0.55375 -0.54495 -0.52599 -0.52024 -0.49549 -0.49301 -0.48089 -0.45684 -0.44130 -0.43439 -0.42783 -0.42545 -0.42117 -0.41458 -0.41411 -0.40640 -0.39344 -0.38958 -0.38782 -0.38683 -0.38193 -0.37437 -0.36669 -0.36479 -0.36026 -0.35086 -0.34703 -0.34348 -0.34321 -0.33755 -0.33494 -0.32894 -0.32696 -0.32055 -0.31662 -0.31555 -0.31031 -0.30770 -0.30519 -0.30069 -0.29323 -0.28777 -0.27929 -0.27679 -0.26749 -0.24325 -0.23842 -0.23751 -0.21410 -0.20406 -0.18488 -0.15605 -0.12962 -0.08124 -0.05206 -0.03393 0.01015 0.01593 0.06991 0.07444 0.08454 0.08671 0.09300 0.09592 0.10107 0.10165 0.10617 0.11208 0.11625 0.11939 0.12252 0.12611 0.12687 0.13135 0.13476 0.13939 0.14348 0.14519 0.14973 0.15194 0.15456 0.15576 0.16267 0.16699 0.17033 0.17439 0.18058 0.18333 0.18552 0.18711 0.19088 0.19460 0.19843 0.20110 0.20415 0.20731 0.21020 0.21396 0.21551 0.21754 0.22131 0.22750 0.23354 0.23948 0.24065 0.24621 0.24787 0.25507 0.25927 0.26485 0.27155 0.27655 0.28414 0.28661 0.29375 0.29493 0.29648 0.30299 0.30614 0.31333 0.31658 0.32026 0.32483 0.33259 0.33779 0.34034 0.34568 0.34755 0.34845 0.35375 0.35564 0.36090 0.36338 0.36673 0.36900 0.37300 0.37703 0.37929 0.38088 0.38450 0.38643 0.39137 0.40658 0.40832 0.41272 0.41390 0.42237 0.42664 0.43235 0.43873 0.44385 0.45110 0.46150 0.46671 0.46824 0.47421 0.47785 0.48265 0.48861 0.49146 0.49415 0.50356 0.50748 0.51515 0.52167 0.52828 0.53174 0.53690 0.55318 0.55774 0.56335 0.57648 0.59953 0.60473 0.61292 0.61856 0.62915 0.64500 0.65198 0.67280 0.67995 0.68193 0.70910 0.72364 0.72794 0.76629 0.77453 0.78127 0.79995 0.83135 0.83486 0.84535 0.85119 0.85935 0.87400 0.88369 0.89436 0.89832 0.90777 0.91752 0.92385 0.93118 0.93774 0.94822 0.97114 0.98224 0.98398 0.99415 0.99972 1.00420 1.01280 1.02588 1.03775 1.04043 1.04530 1.05784 1.05873 1.06929 1.08620 1.08939 1.09194 1.10255 1.10926 1.11934 1.13482 1.13891 1.14639 1.15693 1.16896 1.19039 1.19571 1.20021 1.21752 1.23171 1.23347 1.24558 1.25441 1.26916 1.27595 1.29851 1.31585 1.32787 1.33564 1.37275 1.37982 1.40183 1.43842 1.47216 1.48416 1.53614 1.58376 1.67553 1.74283 22.24080 22.44376 22.48837 22.50379 22.51961 22.56340 22.56884 22.57472 22.58620 22.60345 22.62647 22.63789 22.64432 22.64985 22.65316 22.67193 22.68970 22.69664 22.71352 22.72307 22.74680 22.78249 22.79348 31.54803 31.56245 41.54315 41.57407 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 54 55 O O N N C C 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 -0.308381 -0.198564 -0.116788 -0.421503 -0.070408 -0.371252 -0.415717 -0.372013 -0.759743 0.311996 -0.311522 -0.316904 0.048736 0.332698 -0.371666 -0.109884 0.287938 0.261693 -0.272564 -0.675798 -0.678399 -0.442340 -0.234474 -0.385694 -0.379657 -0.228625 -0.230449 0.215491 0.254687 0.189176 0.211837 0.210696 0.192921 0.196640 0.372846 0.230018 0.218919 0.232712 0.203924 0.184778 0.210676 0.185816 0.247733 0.207581 0.206060 0.223255 0.208182 0.203923 0.238719 0.292477 0.234102 0.291687 0.290236 0.236521 0.237669 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 25 26 27 O O N N C C C C C C C C C C C C C C C C C C C C C C C -0.308381 -0.198564 -0.116788 -0.048656 0.145083 0.072610 0.006815 0.017549 -0.078094 0.311996 0.077180 0.079588 0.048736 0.332698 -0.123933 -0.109884 0.287938 0.261693 -0.272564 -0.038902 -0.027576 -0.149862 -0.000371 -0.094008 -0.089421 0.007896 0.007220 0.00000 -1.27823227e+00 6.60497808e-01 -3.34377970e-01 3.79780408e+02 -3.38588925e+01 2.64221621e+02 -7.18373099e+01 -4.17778912e+01 2.33855343e+02 -17.7154 -13.2639 -10.8526 -7.9821 0.0006 0.0007 0.0008 10.2357 19.4916 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -16.0204 5.5096 19.2116 34.6271 47.6117 61.5296 68.2968 77.8337 98.8764 105.5060 124.3850 138.0152 173.7595 176.5616 192.1243 202.4648 204.7038 213.1994 229.8032 236.5553 246.3222 276.3136 288.7725 296.6571 317.7585 328.6120 347.3863 384.2319 391.9458 412.0898 421.5421 422.9072 425.8724 459.3661 465.0411 469.3858 489.6161 493.8071 549.1477 598.2593 613.6056 626.1104 660.7827 666.5959 685.1644 696.4083 717.2563 733.7539 771.6057 774.6719 791.9568 794.6450 795.4676 800.4160 809.2400 849.6733 854.0869 864.5826 891.6272 906.2028 914.2861 914.7948 924.3807 943.8124 949.4332 990.6109 993.5744 996.9873 999.1228 1013.2000 1027.0934 1036.9805 1046.5751 1071.8059 1072.5827 1077.3234 1083.1885 1085.0249 1089.4768 1109.4310 1122.9132 1153.9565 1163.7667 1167.8191 1176.3062 1182.4170 1197.9197 1202.1133 1220.0502 1243.4547 1249.4854 1280.3917 1281.9015 1288.2775 1290.0664 1295.5792 1301.7331 1323.8682 1331.6449 1349.0690 1357.6491 1362.4061 1364.6972 1378.4810 1385.8498 1387.8314 1388.8452 1390.9409 1393.7015 1416.0958 1428.8503 1446.4248 1454.3332 1460.2679 1462.1417 1467.8350 1470.0772 1472.4053 1473.2941 1477.9807 1480.6564 1480.8881 1486.5123 1490.5275 1497.8844 1532.5321 1549.2858 1580.1797 1588.5009 1608.7824 1618.6027 2848.1642 2851.2669 2864.6678 2957.9422 2974.5542 2978.3938 2981.4140 2982.2945 2987.2364 3015.8618 3028.1795 3031.5531 3034.1593 3046.9730 3073.7679 3075.4608 3082.8520 3087.6290 3089.3908 3091.4901 3133.9677 3137.5810 3150.4532 3163.2104 3168.2025 3171.6042 3177.0295 3193.9634 3.4381 4.2169 5.4659 3.9838 4.3650 6.5611 2.7890 1.8990 3.1665 3.0595 2.9729 3.6402 4.4065 2.4546 1.7272 1.6246 1.8074 1.6445 2.2800 2.6729 3.6804 3.6974 1.8704 2.3188 3.3377 3.6118 4.3313 4.1188 3.6204 10.9604 3.0079 4.0410 3.7368 2.6061 4.0688 9.6739 3.7143 3.2351 4.2379 6.5128 3.6146 4.4342 3.7104 6.2131 6.4399 2.2136 2.7347 2.2904 1.7068 3.4423 1.3840 1.5094 1.2803 2.1125 1.8260 1.3505 2.2506 2.4192 2.4183 6.1157 1.4990 1.7864 1.8638 2.0972 2.5292 1.3773 1.9008 1.4022 1.7570 1.3651 2.2004 2.1488 2.3347 1.8482 2.0911 2.2899 2.2234 2.4880 2.0294 1.9383 2.0261 2.1918 1.9490 1.2402 1.8782 1.4247 2.1245 1.7518 1.5097 1.5584 1.6629 1.1529 1.1870 2.1002 1.4378 1.2232 2.4971 1.3132 1.7912 1.8841 1.4065 1.3276 1.3679 1.3785 1.2438 1.3763 1.3328 2.5724 4.9182 5.3370 4.3182 2.8224 1.0769 1.0594 1.0550 1.0843 2.5744 1.0591 1.0687 1.0662 1.0591 1.0663 1.0713 1.0759 4.8505 5.1109 4.5088 4.0360 3.6296 6.6669 7.2007 1.0722 1.0719 1.0710 1.0777 1.0671 1.0599 1.0358 1.0359 1.0365 1.0930 1.0887 1.0912 1.0877 1.1013 1.0985 1.0979 1.0997 1.1003 1.1003 1.0999 1.0862 1.0878 1.0905 1.0946 1.0917 1.0994 1.0969 1.0817 0.0005 0.0001 0.0012 0.0028 0.0058 0.0146 0.0077 0.0068 0.0182 0.0201 0.0271 0.0409 0.0784 0.0451 0.0376 0.0392 0.0446 0.0440 0.0709 0.0881 0.1316 0.1663 0.0919 0.1202 0.1986 0.2298 0.3080 0.3583 0.3277 1.0966 0.3149 0.4258 0.3993 0.3240 0.5184 1.2558 0.5246 0.4648 0.7530 1.3734 0.8018 1.0242 0.9545 1.6266 1.7812 0.6325 0.8289 0.7266 0.5987 1.2171 0.5114 0.5616 0.4773 0.7974 0.7045 0.5744 0.9673 1.0655 1.1327 2.9590 0.7383 0.8808 0.9383 1.1007 1.3433 0.7963 1.1056 0.8212 1.0334 0.8257 1.3676 1.3614 1.5067 1.2509 1.4174 1.5659 1.5370 1.7257 1.4193 1.4056 1.5052 1.7196 1.5552 0.9966 1.5312 1.1736 1.7962 1.4915 1.3241 1.4197 1.5296 1.1136 1.1493 2.0536 1.4099 1.2097 2.4931 1.3560 1.8714 2.0203 1.5274 1.4519 1.5010 1.5434 1.4074 1.5618 1.5147 2.9322 5.6286 6.3057 5.1943 3.4790 1.3420 1.3310 1.3289 1.3764 3.2780 1.3529 1.3667 1.3722 1.3680 1.3777 1.3948 1.4083 6.4120 7.0724 6.3764 5.9376 5.3962 10.1664 11.1149 5.1244 5.1342 5.1782 5.5555 5.5626 5.5394 5.4248 5.4283 5.4494 5.8570 5.8822 5.9088 5.8998 6.0243 6.1151 6.1183 6.1576 6.1805 6.1873 6.1935 6.2858 6.3096 6.3772 6.4529 6.4565 6.5160 6.5232 6.5018 0.0516 0.0763 0.1795 0.8450 0.3120 5.0622 0.1759 0.3867 0.0580 0.2256 0.0642 0.1805 0.2527 0.0770 3.0494 0.2237 0.0606 0.1615 0.5616 0.1072 1.8369 0.2317 2.1268 0.6759 1.0643 0.8460 1.2216 10.8226 5.7498 12.3359 1.0385 1.3352 2.6028 3.9065 0.7555 4.3356 1.5520 7.2990 5.5213 2.9113 1.6919 1.3696 8.4763 5.3513 4.6943 7.7245 47.0662 18.4914 10.8435 4.8705 4.9713 10.7172 10.6845 11.8191 90.8750 59.5014 30.6215 3.5978 4.3443 0.9097 1.4082 3.5666 3.8952 1.5044 18.7177 0.6400 9.6650 6.9513 13.3318 0.0059 19.8568 5.7487 8.1552 17.0313 31.8021 9.1590 2.7111 4.2125 14.4373 5.8051 5.2829 26.4094 9.3343 5.5273 12.8718 11.2478 38.3163 4.8766 31.2905 16.8936 1.3793 0.1492 2.6659 184.6322 2.3183 38.7792 175.3677 4.1821 299.0624 84.1553 4.4352 6.2946 3.2909 4.1939 19.1478 13.9892 52.8963 7.3793 8.7600 12.9282 10.7584 0.2710 0.1214 4.3208 6.5736 7.0108 2.4830 4.5606 9.2789 8.6324 14.9325 17.1924 13.4746 12.5781 108.4209 166.8844 128.1564 42.5227 179.8422 25.3576 41.0615 35.9466 30.2313 281.7676 15.6104 39.4796 35.6224 39.6291 18.9210 27.4458 7.5699 5.3771 16.0390 12.9124 94.2813 25.3879 86.1445 35.9003 40.4418 47.0532 38.0784 4.2850 13.7334 10.6797 3.7604 1.2047 35.6490 14.6742 45.3414 8 8 7 7 6 6 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 0.01 0.02 0.02 0.03 0.01 -0.03 -0.05 -0.02 0.01 0.02 -0.01 0.01 0.01 -0.02 0.00 0.02 -0.02 -0.02 0.07 -0.03 -0.02 0.05 0.00 -0.04 0.00 -0.02 0.02 0.02 -0.01 0.00 -0.09 0.04 -0.06 -0.01 -0.10 0.12 0.02 0.00 0.00 0.03 0.00 -0.01 0.02 -0.02 -0.01 0.02 0.02 0.01 0.02 0.03 0.00 0.02 0.02 -0.01 0.03 0.01 -0.02 -0.19 0.11 -0.14 -0.13 -0.13 0.21 0.03 -0.01 -0.02 0.03 -0.02 -0.02 0.01 0.04 0.01 0.02 0.03 -0.02 0.01 0.05 0.00 0.02 0.04 -0.01 -0.01 -0.03 0.00 0.01 -0.02 -0.01 0.01 -0.02 -0.05 0.07 -0.07 0.01 0.11 -0.02 -0.04 0.03 0.06 -0.10 0.12 -0.03 -0.05 0.02 0.00 0.02 0.01 -0.01 0.02 -0.01 -0.03 0.01 -0.01 -0.02 0.03 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