Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/537551/Gau-24134.inp" -scrdir="/scratch/webmo-13362/537551/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 24135. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 25-Oct-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------ Cation B C1 C11H15O4(+1) ------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 4 B8 5 A7 6 D6 0 H 9 B9 4 A8 5 D7 0 O 8 B10 9 A9 4 D8 0 C 11 B11 8 A10 9 D9 0 H 12 B12 11 A11 8 D10 0 H 12 B13 11 A12 8 D11 0 H 12 B14 11 A13 8 D12 0 O 7 B15 6 A14 5 D13 0 C 16 B16 7 A15 6 D14 0 H 17 B17 16 A16 7 D15 0 H 17 B18 16 A17 7 D16 0 H 17 B19 16 A18 7 D17 0 O 6 B20 7 A19 8 D18 0 C 21 B21 6 A20 7 D19 0 H 22 B22 21 A21 6 D20 0 H 22 B23 21 A22 6 D21 0 H 22 B24 21 A23 6 D22 0 H 5 B25 6 A24 7 D23 0 H 3 B26 4 A25 5 D24 0 H 1 B27 2 A26 3 D25 0 H 1 B28 2 A27 3 D26 0 H 1 B29 2 A28 3 D27 0 Variables: B1 1.45433 B2 1.30421 B3 1.39097 B4 1.4247 B5 1.3805 B6 1.43413 B7 1.44601 B8 1.42427 B9 1.08175 B10 1.34112 B11 1.43053 B12 1.08939 B13 1.0962 B14 1.0962 B15 1.313 B16 1.45019 B17 1.08909 B18 1.08959 B19 1.08959 B20 1.35319 B21 1.43026 B22 1.08963 B23 1.09623 B24 1.09623 B25 1.08335 B26 1.09154 B27 1.12148 B28 1.13038 B29 1.12994 A1 118.4574 A2 121.94682 A3 117.82647 A4 120.76084 A5 119.21508 A6 119.75132 A7 120.37258 A8 119.17411 A9 125.99594 A10 118.54244 A11 105.40856 A12 110.9145 A13 110.9145 A14 126.89048 A15 127.0854 A16 103.64922 A17 110.22815 A18 110.57008 A19 115.94294 A20 118.7942 A21 105.51165 A22 110.7734 A23 111.12035 A24 120.11449 A25 120.58056 A26 104.60861 A27 109.63295 A28 108.55839 D1 -178.23102 D2 -179.76412 D3 -179.99151 D4 -0.2363 D5 0.23452 D6 0.00824 D7 -179.69532 D8 -179.9679 D9 -0.26766 D10 -179.76015 D11 -61.08749 D12 61.56719 D13 179.96544 D14 0.56847 D15 179.63025 D16 -61.78292 D17 60.87926 D18 180. D19 -179.77456 D20 -179.78462 D21 -61.55452 D22 61.26496 D23 179.70272 D24 -0.07342 D25 -166.13884 D26 -46.75811 D27 75.46624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4543 estimate D2E/DX2 ! ! R2 R(1,28) 1.1215 estimate D2E/DX2 ! ! R3 R(1,29) 1.1304 estimate D2E/DX2 ! ! R4 R(1,30) 1.1299 estimate D2E/DX2 ! ! R5 R(2,3) 1.3042 estimate D2E/DX2 ! ! R6 R(3,4) 1.391 estimate D2E/DX2 ! ! R7 R(3,27) 1.0915 estimate D2E/DX2 ! ! R8 R(4,5) 1.4247 estimate D2E/DX2 ! ! R9 R(4,9) 1.4243 estimate D2E/DX2 ! ! R10 R(5,6) 1.3805 estimate D2E/DX2 ! ! R11 R(5,26) 1.0833 estimate D2E/DX2 ! ! R12 R(6,7) 1.4341 estimate D2E/DX2 ! ! R13 R(6,21) 1.3532 estimate D2E/DX2 ! ! R14 R(7,8) 1.446 estimate D2E/DX2 ! ! R15 R(7,16) 1.313 estimate D2E/DX2 ! ! R16 R(8,9) 1.3762 estimate D2E/DX2 ! ! R17 R(8,11) 1.3411 estimate D2E/DX2 ! ! R18 R(9,10) 1.0818 estimate D2E/DX2 ! ! R19 R(11,12) 1.4305 estimate D2E/DX2 ! ! R20 R(12,13) 1.0894 estimate D2E/DX2 ! ! R21 R(12,14) 1.0962 estimate D2E/DX2 ! ! R22 R(12,15) 1.0962 estimate D2E/DX2 ! ! R23 R(16,17) 1.4502 estimate D2E/DX2 ! ! R24 R(17,18) 1.0891 estimate D2E/DX2 ! ! R25 R(17,19) 1.0896 estimate D2E/DX2 ! ! R26 R(17,20) 1.0896 estimate D2E/DX2 ! ! R27 R(21,22) 1.4303 estimate D2E/DX2 ! ! R28 R(22,23) 1.0896 estimate D2E/DX2 ! ! R29 R(22,24) 1.0962 estimate D2E/DX2 ! ! R30 R(22,25) 1.0962 estimate D2E/DX2 ! ! A1 A(2,1,28) 104.6086 estimate D2E/DX2 ! ! A2 A(2,1,29) 109.6329 estimate D2E/DX2 ! ! A3 A(2,1,30) 108.5584 estimate D2E/DX2 ! ! A4 A(28,1,29) 111.2481 estimate D2E/DX2 ! ! A5 A(28,1,30) 110.853 estimate D2E/DX2 ! ! A6 A(29,1,30) 111.6652 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.4574 estimate D2E/DX2 ! ! A8 A(2,3,4) 121.9468 estimate D2E/DX2 ! ! A9 A(2,3,27) 117.4719 estimate D2E/DX2 ! ! A10 A(4,3,27) 120.5806 estimate D2E/DX2 ! ! A11 A(3,4,5) 117.8265 estimate D2E/DX2 ! ! A12 A(3,4,9) 121.801 estimate D2E/DX2 ! ! A13 A(5,4,9) 120.3726 estimate D2E/DX2 ! ! A14 A(4,5,6) 120.7608 estimate D2E/DX2 ! ! A15 A(4,5,26) 119.1246 estimate D2E/DX2 ! ! A16 A(6,5,26) 120.1145 estimate D2E/DX2 ! ! A17 A(5,6,7) 119.2151 estimate D2E/DX2 ! ! A18 A(5,6,21) 124.8415 estimate D2E/DX2 ! ! A19 A(7,6,21) 115.9429 estimate D2E/DX2 ! ! A20 A(6,7,8) 119.7513 estimate D2E/DX2 ! ! A21 A(6,7,16) 126.8905 estimate D2E/DX2 ! ! A22 A(8,7,16) 113.3577 estimate D2E/DX2 ! ! A23 A(7,8,9) 120.2348 estimate D2E/DX2 ! ! A24 A(7,8,11) 113.7688 estimate D2E/DX2 ! ! A25 A(9,8,11) 125.9959 estimate D2E/DX2 ! ! A26 A(4,9,8) 119.6646 estimate D2E/DX2 ! ! A27 A(4,9,10) 119.1741 estimate D2E/DX2 ! ! A28 A(8,9,10) 121.1613 estimate D2E/DX2 ! ! A29 A(8,11,12) 118.5424 estimate D2E/DX2 ! ! A30 A(11,12,13) 105.4086 estimate D2E/DX2 ! ! A31 A(11,12,14) 110.9145 estimate D2E/DX2 ! ! A32 A(11,12,15) 110.9145 estimate D2E/DX2 ! ! A33 A(13,12,14) 109.7085 estimate D2E/DX2 ! ! A34 A(13,12,15) 109.7085 estimate D2E/DX2 ! ! A35 A(14,12,15) 110.0833 estimate D2E/DX2 ! ! A36 A(7,16,17) 127.0854 estimate D2E/DX2 ! ! A37 A(16,17,18) 103.6492 estimate D2E/DX2 ! ! A38 A(16,17,19) 110.2281 estimate D2E/DX2 ! ! A39 A(16,17,20) 110.5701 estimate D2E/DX2 ! ! A40 A(18,17,19) 110.7755 estimate D2E/DX2 ! ! A41 A(18,17,20) 110.7755 estimate D2E/DX2 ! ! A42 A(19,17,20) 110.6482 estimate D2E/DX2 ! ! A43 A(6,21,22) 118.7942 estimate D2E/DX2 ! ! A44 A(21,22,23) 105.5117 estimate D2E/DX2 ! ! A45 A(21,22,24) 110.7734 estimate D2E/DX2 ! ! A46 A(21,22,25) 111.1203 estimate D2E/DX2 ! ! A47 A(23,22,24) 109.3479 estimate D2E/DX2 ! ! A48 A(23,22,25) 109.7993 estimate D2E/DX2 ! ! A49 A(24,22,25) 110.1769 estimate D2E/DX2 ! ! D1 D(28,1,2,3) -166.1388 estimate D2E/DX2 ! ! D2 D(29,1,2,3) -46.7581 estimate D2E/DX2 ! ! D3 D(30,1,2,3) 75.4662 estimate D2E/DX2 ! ! D4 D(1,2,3,4) -178.231 estimate D2E/DX2 ! ! D5 D(1,2,3,27) 2.0691 estimate D2E/DX2 ! ! D6 D(2,3,4,5) -179.7641 estimate D2E/DX2 ! ! D7 D(2,3,4,9) 0.2361 estimate D2E/DX2 ! ! D8 D(27,3,4,5) -0.0734 estimate D2E/DX2 ! ! D9 D(27,3,4,9) 179.9268 estimate D2E/DX2 ! ! D10 D(3,4,5,6) -179.9915 estimate D2E/DX2 ! ! D11 D(3,4,5,26) 0.0689 estimate D2E/DX2 ! ! D12 D(9,4,5,6) 0.0082 estimate D2E/DX2 ! ! D13 D(9,4,5,26) -179.9314 estimate D2E/DX2 ! ! D14 D(3,4,9,8) -179.771 estimate D2E/DX2 ! ! D15 D(3,4,9,10) 0.3044 estimate D2E/DX2 ! ! D16 D(5,4,9,8) 0.2293 estimate D2E/DX2 ! ! D17 D(5,4,9,10) -179.6953 estimate D2E/DX2 ! ! D18 D(4,5,6,7) -0.2363 estimate D2E/DX2 ! ! D19 D(4,5,6,21) -179.9793 estimate D2E/DX2 ! ! D20 D(26,5,6,7) 179.7027 estimate D2E/DX2 ! ! D21 D(26,5,6,21) -0.0403 estimate D2E/DX2 ! ! D22 D(5,6,7,8) 0.2345 estimate D2E/DX2 ! ! D23 D(5,6,7,16) 179.9654 estimate D2E/DX2 ! ! D24 D(21,6,7,8) 180.0 estimate D2E/DX2 ! ! D25 D(21,6,7,16) -0.2691 estimate D2E/DX2 ! ! D26 D(5,6,21,22) -0.024 estimate D2E/DX2 ! ! D27 D(7,6,21,22) -179.7746 estimate D2E/DX2 ! ! D28 D(6,7,8,9) 0.0 estimate D2E/DX2 ! ! D29 D(6,7,8,11) 179.7698 estimate D2E/DX2 ! ! D30 D(16,7,8,9) -179.7656 estimate D2E/DX2 ! ! D31 D(16,7,8,11) 0.0042 estimate D2E/DX2 ! ! D32 D(6,7,16,17) 0.5685 estimate D2E/DX2 ! ! D33 D(8,7,16,17) -179.686 estimate D2E/DX2 ! ! D34 D(7,8,9,4) -0.2283 estimate D2E/DX2 ! ! D35 D(7,8,9,10) 179.6947 estimate D2E/DX2 ! ! D36 D(11,8,9,4) -179.9679 estimate D2E/DX2 ! ! D37 D(11,8,9,10) -0.0448 estimate D2E/DX2 ! ! D38 D(7,8,11,12) 179.9782 estimate D2E/DX2 ! ! D39 D(9,8,11,12) -0.2677 estimate D2E/DX2 ! ! D40 D(8,11,12,13) -179.7602 estimate D2E/DX2 ! ! D41 D(8,11,12,14) -61.0875 estimate D2E/DX2 ! ! D42 D(8,11,12,15) 61.5672 estimate D2E/DX2 ! ! D43 D(7,16,17,18) 179.6302 estimate D2E/DX2 ! ! D44 D(7,16,17,19) -61.7829 estimate D2E/DX2 ! ! D45 D(7,16,17,20) 60.8793 estimate D2E/DX2 ! ! D46 D(6,21,22,23) -179.7846 estimate D2E/DX2 ! ! D47 D(6,21,22,24) -61.5545 estimate D2E/DX2 ! ! D48 D(6,21,22,25) 61.265 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 137 maximum allowed number of steps= 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.454327 3 6 0 1.146628 0.000000 2.075792 4 6 0 1.231556 -0.036435 3.463688 5 6 0 2.529546 -0.028091 4.050998 6 6 0 2.684254 -0.062935 5.422356 7 6 0 1.519021 -0.102778 6.257446 8 6 0 0.204463 -0.111050 5.655099 9 6 0 0.069390 -0.080853 4.285848 10 1 0 -0.906517 -0.091468 3.819280 11 8 0 -0.797728 -0.154335 6.545241 12 6 0 -2.143250 -0.165911 6.059603 13 1 0 -2.771680 -0.197822 6.948885 14 1 0 -2.360110 0.742778 5.486103 15 1 0 -2.329265 -1.053267 5.443451 16 8 0 1.490615 -0.139362 7.569634 17 6 0 2.627951 -0.136262 8.469356 18 1 0 2.173250 -0.167561 9.458486 19 1 0 3.245030 -1.018081 8.299579 20 1 0 3.214264 0.773278 8.342120 21 8 0 3.874300 -0.057793 6.066475 22 6 0 5.076317 -0.013838 5.292610 23 1 0 5.889942 -0.022009 6.017347 24 1 0 5.155814 -0.896480 4.647371 25 1 0 5.124949 0.900638 4.690049 26 1 0 3.399665 0.007091 3.406560 27 1 0 2.050497 0.034966 1.464853 28 1 0 -1.053624 0.259988 -0.282855 29 1 0 0.729379 0.775572 -0.379799 30 1 0 0.268814 -1.036905 -0.359627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.454327 0.000000 3 C 2.371427 1.304214 0.000000 4 C 3.676302 2.357030 1.390970 0.000000 5 C 4.775979 3.625202 2.411367 1.424703 0.000000 6 C 6.050713 4.791078 3.683442 2.438732 1.380497 7 C 6.440002 5.038645 4.199461 2.809292 2.427994 8 C 5.659884 4.207211 3.702897 2.421315 2.825957 9 C 4.287172 2.833525 2.459944 1.424272 2.471903 10 H 3.926453 2.534391 2.695092 2.168140 3.444450 11 O 6.595481 5.155346 4.876507 3.691594 4.160281 12 C 6.429606 5.082284 5.169292 4.259678 5.088076 13 H 7.483872 6.157232 6.256141 5.310230 6.043968 14 H 6.018236 4.730439 4.947641 4.194926 5.153882 15 H 6.013817 4.737927 4.953012 4.199149 5.157320 16 O 7.716263 6.295898 5.506364 4.115397 3.670498 17 C 8.868748 7.492351 6.564339 5.197749 4.420778 18 H 9.706393 8.295641 7.455616 6.069727 5.421008 19 H 8.969377 7.643571 6.646451 5.329497 4.420683 20 H 8.973317 7.640101 6.643790 5.327839 4.418683 21 O 7.198309 6.023740 4.834158 3.709319 2.423095 22 C 7.333547 6.364087 5.078441 4.257658 2.833345 23 H 8.420236 7.450708 6.167282 5.312433 3.893434 24 H 6.998868 6.130385 4.846676 4.188147 2.829672 25 H 7.005199 6.127492 4.844846 4.188147 2.829672 26 H 4.812736 3.920330 2.616710 2.169298 1.083349 27 H 2.520229 2.050822 1.091535 2.161274 2.630895 28 H 1.121483 2.048296 3.236034 4.398466 5.630664 29 H 1.130378 2.120737 2.608743 3.960295 4.849581 30 H 1.129940 2.106623 2.788726 4.067622 5.057888 6 7 8 9 10 6 C 0.000000 7 C 1.434130 0.000000 8 C 2.491153 1.446013 0.000000 9 C 2.851225 2.447266 1.376229 0.000000 10 H 3.932467 3.439189 2.145901 1.081754 0.000000 11 O 3.659703 2.335126 1.341124 2.421188 2.728856 12 C 4.870470 3.668155 2.382938 2.837114 2.560098 13 H 5.667071 4.347095 3.246358 3.895783 3.644801 14 H 5.108703 4.044453 2.708251 2.832217 2.363726 15 H 5.110437 4.046643 2.711521 2.835344 2.363726 16 O 2.457929 1.313005 2.306606 3.578624 4.451257 17 C 3.048402 2.474549 3.714024 4.904187 5.841034 18 H 4.069695 3.267854 4.283115 5.584795 6.425839 19 H 3.083048 2.826162 4.130499 5.203184 6.177947 20 H 3.083048 2.826162 4.130499 5.203184 6.179378 21 O 1.353191 2.363436 3.693205 4.201012 5.282729 22 C 2.396082 3.686892 4.886287 5.107580 6.162063 23 H 3.260694 4.378256 5.697703 6.072922 7.143401 24 H 2.721031 4.055683 5.113539 5.164073 6.171356 25 H 2.724287 4.057869 5.115273 5.165790 6.174228 26 H 2.140129 3.417081 3.908862 3.445521 4.327037 27 H 4.009123 4.823940 4.581193 3.449089 3.781963 28 H 6.828282 7.037446 6.081098 4.717031 4.119790 29 H 6.179776 6.741518 6.122225 4.789292 4.589137 30 H 6.341474 6.798623 6.085908 4.747025 4.442805 11 12 13 14 15 11 O 0.000000 12 C 1.430527 0.000000 13 H 2.015268 1.089387 0.000000 14 H 2.089886 1.096196 1.787134 0.000000 15 H 2.089886 1.096196 1.787134 1.796816 0.000000 16 O 2.507213 3.935209 4.307656 4.466246 4.466246 17 C 3.929100 5.345293 5.609959 5.878203 5.879710 18 H 4.160996 5.494050 5.545390 6.095892 6.097346 19 H 4.490841 5.897224 6.220771 6.514128 6.263503 20 H 4.492808 5.898722 6.222192 6.263499 6.516845 21 O 4.697487 6.018525 6.705766 6.312338 6.313742 22 C 6.007764 7.261787 8.022976 7.477323 7.479693 23 H 6.709778 8.034592 8.713345 8.302439 8.303506 24 H 6.292643 7.470239 8.284337 7.738201 7.528926 25 H 6.295460 7.472612 8.286477 7.528927 7.742782 26 H 5.243614 6.147559 7.118676 6.167718 6.172027 27 H 5.827398 6.224114 7.306312 6.010400 6.016295 28 H 6.845439 6.449453 7.447104 5.934717 6.011860 29 H 7.152131 7.113669 8.180129 6.629844 6.827166 30 H 7.042276 6.912539 7.960088 6.652148 6.358143 16 17 18 19 20 16 O 0.000000 17 C 1.450188 0.000000 18 H 2.008619 1.089087 0.000000 19 H 2.093547 1.089594 1.793087 0.000000 20 H 2.097765 1.089594 1.793087 1.792128 0.000000 21 O 2.819237 2.708022 3.796230 2.510954 2.510954 22 C 4.249453 4.012630 5.079956 3.661144 3.658729 23 H 4.666632 4.082400 5.067191 3.632672 3.632672 24 H 4.748319 4.644953 5.707349 4.123652 4.495428 25 H 4.752052 4.646862 5.708903 4.499365 4.123659 26 H 4.582260 5.123280 6.177411 5.001652 4.998117 27 H 6.132880 7.030352 7.997141 7.017785 7.014005 28 H 8.264031 9.503274 10.270796 9.683494 9.636832 29 H 8.038039 9.096350 9.988300 9.212888 9.068988 30 H 8.072890 9.183008 10.038824 9.156422 9.363378 21 22 23 24 25 21 O 0.000000 22 C 1.430260 0.000000 23 H 2.016559 1.089631 0.000000 24 H 2.087948 1.096226 1.783389 0.000000 25 H 2.092191 1.096226 1.788354 1.797890 0.000000 26 H 2.702709 2.523645 3.608121 2.332405 2.328600 27 H 4.950736 4.879518 5.955652 4.543017 4.539112 28 H 8.043594 8.290776 9.380042 8.012594 7.957071 29 H 7.220767 7.189942 8.257786 6.903733 6.711188 30 H 7.433234 7.490430 8.561127 6.998037 7.268793 26 27 28 29 30 26 H 0.000000 27 H 2.364584 0.000000 28 H 5.788568 3.569410 0.000000 29 H 4.696542 2.386754 1.858582 0.000000 30 H 5.007626 2.766230 1.853825 1.870187 0.000000 Stoichiometry C11H15O4(1+) Framework group C1[X(C11H15O4)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.950309 -0.766135 0.018355 2 8 0 -3.621479 -0.176159 -0.016375 3 6 0 -2.587973 -0.971644 -0.009955 4 6 0 -1.284829 -0.485239 -0.005105 5 6 0 -0.221179 -1.433092 -0.003405 6 6 0 1.095170 -1.017191 0.001543 7 6 0 1.385543 0.387234 -0.000178 8 6 0 0.301423 1.344122 -0.001899 9 6 0 -1.004960 0.911261 -0.001889 10 1 0 -1.827451 1.613890 0.001768 11 8 0 0.708361 2.622012 0.001527 12 6 0 -0.281649 3.654623 -0.000253 13 1 0 0.276133 4.590381 -0.001244 14 1 0 -0.906722 3.595895 -0.898852 15 1 0 -0.907491 3.598256 0.897962 16 8 0 2.573485 0.946477 0.004527 17 6 0 3.857420 0.272278 0.001030 18 1 0 4.576980 1.089801 0.000263 19 1 0 3.965508 -0.336887 0.897942 20 1 0 3.966274 -0.339242 -0.894185 21 8 0 2.166934 -1.843292 0.003087 22 6 0 1.947384 -3.256597 -0.000081 23 1 0 2.940128 -3.705729 0.005865 24 1 0 1.402728 -3.567469 0.899040 25 1 0 1.403496 -3.569831 -0.898848 26 1 0 -0.457137 -2.490427 -0.007048 27 1 0 -2.779613 -2.046219 -0.013557 28 1 0 -5.640371 0.074818 -0.254295 29 1 0 -5.012207 -1.607253 -0.734270 30 1 0 -5.154908 -1.129999 1.068358 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7531694 0.4079849 0.2664889 Standard basis: 6-31G(d) (6D, 7F) There are 255 symmetry adapted cartesian basis functions of A symmetry. There are 255 symmetry adapted basis functions of A symmetry. 255 basis functions, 480 primitive gaussians, 255 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1015.7641624904 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 255 RedAO= T EigKep= 3.63D-04 NBF= 255 NBsUse= 255 1.00D-06 EigRej= -1.00D+00 NBFU= 255 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -728.802449291 A.U. after 15 cycles NFock= 15 Conv=0.52D-08 -V/T= 2.0094 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.37247 -19.33737 -19.31786 -19.30831 -10.44252 Alpha occ. eigenvalues -- -10.42571 -10.40326 -10.39848 -10.39756 -10.36342 Alpha occ. eigenvalues -- -10.35927 -10.35769 -10.35220 -10.35091 -10.33977 Alpha occ. eigenvalues -- -1.25780 -1.23194 -1.20359 -1.19223 -1.00963 Alpha occ. eigenvalues -- -0.94148 -0.90442 -0.88514 -0.85818 -0.83673 Alpha occ. eigenvalues -- -0.82624 -0.78231 -0.74181 -0.72815 -0.68451 Alpha occ. eigenvalues -- -0.68362 -0.66349 -0.64472 -0.62874 -0.62720 Alpha occ. eigenvalues -- -0.62543 -0.61639 -0.59147 -0.58846 -0.58261 Alpha occ. eigenvalues -- -0.56851 -0.56543 -0.54922 -0.53661 -0.53526 Alpha occ. eigenvalues -- -0.52344 -0.51627 -0.50244 -0.48329 -0.48253 Alpha occ. eigenvalues -- -0.46863 -0.46362 -0.44903 -0.44510 -0.36689 Alpha occ. eigenvalues -- -0.35222 Alpha virt. eigenvalues -- -0.23904 -0.12336 -0.10785 -0.06461 -0.05163 Alpha virt. eigenvalues -- -0.02785 -0.02173 -0.01842 -0.00313 0.00618 Alpha virt. eigenvalues -- 0.01431 0.01542 0.02037 0.02390 0.03093 Alpha virt. eigenvalues -- 0.03378 0.04569 0.05034 0.05442 0.05895 Alpha virt. eigenvalues -- 0.06018 0.06862 0.07029 0.08299 0.10222 Alpha virt. eigenvalues -- 0.14323 0.16388 0.17227 0.19970 0.22690 Alpha virt. eigenvalues -- 0.25694 0.29077 0.31473 0.34662 0.35929 Alpha virt. eigenvalues -- 0.36658 0.36881 0.37292 0.38492 0.39772 Alpha virt. eigenvalues -- 0.40507 0.41750 0.42140 0.42166 0.42669 Alpha virt. eigenvalues -- 0.43086 0.43798 0.44869 0.46234 0.47892 Alpha virt. eigenvalues -- 0.48247 0.49250 0.51420 0.51901 0.53733 Alpha virt. eigenvalues -- 0.54057 0.55259 0.59066 0.59313 0.63886 Alpha virt. eigenvalues -- 0.65322 0.66440 0.67716 0.68423 0.69493 Alpha virt. eigenvalues -- 0.71266 0.71601 0.72127 0.72750 0.73143 Alpha virt. eigenvalues -- 0.74236 0.75133 0.75820 0.75927 0.77051 Alpha virt. eigenvalues -- 0.78133 0.79236 0.81028 0.83067 0.84221 Alpha virt. eigenvalues -- 0.85123 0.85900 0.86307 0.86462 0.87710 Alpha virt. eigenvalues -- 0.91194 0.94177 0.95203 0.95929 0.97151 Alpha virt. eigenvalues -- 0.99644 0.99788 1.00451 1.07061 1.07459 Alpha virt. eigenvalues -- 1.09371 1.13567 1.15030 1.16283 1.19200 Alpha virt. eigenvalues -- 1.20208 1.22668 1.23731 1.24791 1.25350 Alpha virt. eigenvalues -- 1.29186 1.30215 1.31105 1.35783 1.37649 Alpha virt. eigenvalues -- 1.39355 1.40261 1.40447 1.42577 1.44764 Alpha virt. eigenvalues -- 1.48113 1.49831 1.54106 1.59619 1.61192 Alpha virt. eigenvalues -- 1.63505 1.64457 1.67006 1.68234 1.72709 Alpha virt. eigenvalues -- 1.75403 1.75790 1.77902 1.78363 1.79994 Alpha virt. eigenvalues -- 1.80972 1.81958 1.83512 1.85307 1.87630 Alpha virt. eigenvalues -- 1.88801 1.89358 1.93120 1.94208 1.94471 Alpha virt. eigenvalues -- 1.95205 1.95837 1.97518 1.98599 2.01224 Alpha virt. eigenvalues -- 2.01726 2.04634 2.06033 2.09889 2.10437 Alpha virt. eigenvalues -- 2.11033 2.11855 2.14361 2.16073 2.16711 Alpha virt. eigenvalues -- 2.18607 2.19675 2.22549 2.25609 2.25867 Alpha virt. eigenvalues -- 2.26488 2.33419 2.36481 2.39020 2.40133 Alpha virt. eigenvalues -- 2.42901 2.45191 2.51162 2.52992 2.55110 Alpha virt. eigenvalues -- 2.56376 2.59782 2.61279 2.64143 2.73322 Alpha virt. eigenvalues -- 2.75732 2.76617 2.78819 2.88089 2.90676 Alpha virt. eigenvalues -- 2.96040 3.01301 3.22019 3.29114 3.81040 Alpha virt. eigenvalues -- 3.84988 3.91895 3.94742 4.02241 4.06293 Alpha virt. eigenvalues -- 4.07288 4.10851 4.11938 4.19292 4.24393 Alpha virt. eigenvalues -- 4.29579 4.47987 4.53706 5.00239 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.975443 0.193498 -0.033564 0.004633 -0.000105 0.000002 2 O 0.193498 8.024992 0.323427 -0.045691 0.001585 -0.000061 3 C -0.033564 0.323427 4.844132 0.465917 -0.027857 0.004855 4 C 0.004633 -0.045691 0.465917 4.729603 0.426625 0.007191 5 C -0.000105 0.001585 -0.027857 0.426625 5.261330 0.442219 6 C 0.000002 -0.000061 0.004855 0.007191 0.442219 4.701744 7 C 0.000000 0.000009 0.000293 -0.019523 -0.056768 0.399764 8 C -0.000001 0.000490 0.004479 0.006728 -0.029343 -0.059137 9 C -0.000104 0.000579 -0.047791 0.424927 -0.071951 -0.024210 10 H -0.000238 0.008745 -0.011115 -0.033975 0.005355 -0.000004 11 O -0.000000 -0.000000 -0.000069 0.002702 0.000312 0.002881 12 C 0.000000 -0.000004 -0.000015 0.000537 0.000031 -0.000129 13 H 0.000000 -0.000000 -0.000000 -0.000002 0.000000 0.000005 14 H -0.000000 -0.000000 -0.000003 -0.000044 -0.000006 -0.000003 15 H 0.000000 -0.000000 -0.000004 -0.000050 -0.000005 -0.000003 16 O -0.000000 -0.000000 -0.000001 -0.000220 0.004626 -0.051884 17 C 0.000000 -0.000000 0.000000 -0.000005 0.000241 -0.006798 18 H 0.000000 0.000000 -0.000000 -0.000001 0.000019 0.000048 19 H 0.000000 0.000000 -0.000000 0.000001 -0.000065 0.002943 20 H 0.000000 0.000000 0.000000 0.000001 -0.000068 0.002937 21 O -0.000000 0.000000 -0.000062 0.003158 -0.062567 0.287866 22 C 0.000000 -0.000000 -0.000015 0.000512 -0.006197 -0.041425 23 H -0.000000 0.000000 -0.000000 -0.000000 0.000013 0.003100 24 H 0.000000 0.000000 -0.000008 -0.000095 0.005529 -0.005853 25 H 0.000000 0.000000 -0.000007 -0.000094 0.005537 -0.005749 26 H -0.000010 0.000067 -0.007194 -0.038061 0.351045 -0.035963 27 H -0.004631 -0.044781 0.348570 -0.052942 -0.005037 0.000090 28 H 0.380328 -0.027551 0.002695 -0.000008 0.000003 -0.000000 29 H 0.362951 -0.027798 -0.005596 -0.000214 -0.000001 -0.000000 30 H 0.367470 -0.029096 -0.003283 -0.000323 0.000005 -0.000000 7 8 9 10 11 12 1 C 0.000000 -0.000001 -0.000104 -0.000238 -0.000000 0.000000 2 O 0.000009 0.000490 0.000579 0.008745 -0.000000 -0.000004 3 C 0.000293 0.004479 -0.047791 -0.011115 -0.000069 -0.000015 4 C -0.019523 0.006728 0.424927 -0.033975 0.002702 0.000537 5 C -0.056768 -0.029343 -0.071951 0.005355 0.000312 0.000031 6 C 0.399764 -0.059137 -0.024210 -0.000004 0.002881 -0.000129 7 C 4.794259 0.428851 -0.079547 0.003348 -0.057788 0.005398 8 C 0.428851 4.644406 0.473973 -0.039412 0.315450 -0.042592 9 C -0.079547 0.473973 5.235416 0.357183 -0.065370 -0.004811 10 H 0.003348 -0.039412 0.357183 0.517247 -0.006650 0.007113 11 O -0.057788 0.315450 -0.065370 -0.006650 8.161092 0.230790 12 C 0.005398 -0.042592 -0.004811 0.007113 0.230790 4.920742 13 H 0.000100 0.003056 0.000008 -0.000138 -0.030046 0.389214 14 H -0.000514 -0.006693 0.006231 0.001558 -0.032249 0.365967 15 H -0.000512 -0.006680 0.006143 0.001642 -0.032294 0.366041 16 O 0.326126 -0.068847 0.003794 -0.000037 -0.004660 0.000062 17 C -0.027562 0.004704 -0.000129 0.000002 -0.000034 0.000006 18 H 0.001580 0.000027 0.000005 -0.000000 0.000017 -0.000002 19 H -0.003878 -0.000352 0.000004 -0.000000 -0.000005 0.000000 20 H -0.003891 -0.000347 0.000003 -0.000000 -0.000005 0.000000 21 O -0.055388 0.002442 0.000250 0.000001 -0.000006 0.000000 22 C 0.004492 -0.000125 0.000026 -0.000000 0.000000 -0.000000 23 H 0.000012 0.000004 0.000000 -0.000000 -0.000000 0.000000 24 H -0.000328 -0.000004 -0.000003 0.000000 0.000000 0.000000 25 H -0.000322 -0.000005 -0.000002 0.000000 0.000000 0.000000 26 H 0.003099 0.000114 0.005000 -0.000111 0.000001 -0.000000 27 H 0.000002 -0.000016 0.006631 0.000229 0.000000 -0.000000 28 H 0.000000 -0.000001 -0.000031 -0.000001 0.000000 -0.000000 29 H -0.000000 0.000001 0.000060 0.000017 0.000000 -0.000000 30 H -0.000000 0.000000 0.000040 0.000011 0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 2 O -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 3 C -0.000000 -0.000003 -0.000004 -0.000001 0.000000 -0.000000 4 C -0.000002 -0.000044 -0.000050 -0.000220 -0.000005 -0.000001 5 C 0.000000 -0.000006 -0.000005 0.004626 0.000241 0.000019 6 C 0.000005 -0.000003 -0.000003 -0.051884 -0.006798 0.000048 7 C 0.000100 -0.000514 -0.000512 0.326126 -0.027562 0.001580 8 C 0.003056 -0.006693 -0.006680 -0.068847 0.004704 0.000027 9 C 0.000008 0.006231 0.006143 0.003794 -0.000129 0.000005 10 H -0.000138 0.001558 0.001642 -0.000037 0.000002 -0.000000 11 O -0.030046 -0.032249 -0.032294 -0.004660 -0.000034 0.000017 12 C 0.389214 0.365967 0.366041 0.000062 0.000006 -0.000002 13 H 0.482538 -0.026916 -0.027000 -0.000001 -0.000001 -0.000000 14 H -0.026916 0.562575 -0.043471 -0.000008 0.000000 0.000000 15 H -0.027000 -0.043471 0.562635 -0.000008 0.000000 0.000000 16 O -0.000001 -0.000008 -0.000008 8.125521 0.203580 -0.031278 17 C -0.000001 0.000000 0.000000 0.203580 4.928634 0.379781 18 H -0.000000 0.000000 0.000000 -0.031278 0.379781 0.497680 19 H 0.000000 -0.000000 0.000000 -0.026275 0.373161 -0.027942 20 H 0.000000 0.000000 -0.000000 -0.025899 0.372908 -0.027984 21 O -0.000000 0.000000 0.000000 -0.002009 -0.005313 0.000727 22 C 0.000000 0.000000 0.000000 -0.000093 0.000206 -0.000022 23 H -0.000000 -0.000000 -0.000000 -0.000004 0.000034 -0.000005 24 H -0.000000 0.000000 -0.000000 -0.000003 0.000018 0.000001 25 H -0.000000 -0.000000 0.000000 -0.000002 0.000017 0.000001 26 H -0.000000 0.000000 0.000000 -0.000036 -0.000005 0.000000 27 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 28 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 29 H -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 30 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 2 O 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 3 C -0.000000 0.000000 -0.000062 -0.000015 -0.000000 -0.000008 4 C 0.000001 0.000001 0.003158 0.000512 -0.000000 -0.000095 5 C -0.000065 -0.000068 -0.062567 -0.006197 0.000013 0.005529 6 C 0.002943 0.002937 0.287866 -0.041425 0.003100 -0.005853 7 C -0.003878 -0.003891 -0.055388 0.004492 0.000012 -0.000328 8 C -0.000352 -0.000347 0.002442 -0.000125 0.000004 -0.000004 9 C 0.000004 0.000003 0.000250 0.000026 0.000000 -0.000003 10 H -0.000000 -0.000000 0.000001 -0.000000 -0.000000 0.000000 11 O -0.000005 -0.000005 -0.000006 0.000000 -0.000000 0.000000 12 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 13 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 14 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 15 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 16 O -0.026275 -0.025899 -0.002009 -0.000093 -0.000004 -0.000003 17 C 0.373161 0.372908 -0.005313 0.000206 0.000034 0.000018 18 H -0.027942 -0.027984 0.000727 -0.000022 -0.000005 0.000001 19 H 0.514866 -0.030753 0.001420 0.000114 0.000016 -0.000025 20 H -0.030753 0.514706 0.001398 0.000111 0.000016 0.000014 21 O 0.001420 0.001398 8.217691 0.231187 -0.030334 -0.033003 22 C 0.000114 0.000111 0.231187 4.919008 0.388804 0.366725 23 H 0.000016 0.000016 -0.030334 0.388804 0.485180 -0.027206 24 H -0.000025 0.000014 -0.033003 0.366725 -0.027206 0.560967 25 H 0.000014 -0.000025 -0.032706 0.366485 -0.026774 -0.043925 26 H 0.000002 0.000002 -0.007686 0.008240 -0.000148 0.001722 27 H 0.000000 0.000000 0.000001 -0.000004 0.000000 -0.000005 28 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 29 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 30 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 25 26 27 28 29 30 1 C 0.000000 -0.000010 -0.004631 0.380328 0.362951 0.367470 2 O 0.000000 0.000067 -0.044781 -0.027551 -0.027798 -0.029096 3 C -0.000007 -0.007194 0.348570 0.002695 -0.005596 -0.003283 4 C -0.000094 -0.038061 -0.052942 -0.000008 -0.000214 -0.000323 5 C 0.005537 0.351045 -0.005037 0.000003 -0.000001 0.000005 6 C -0.005749 -0.035963 0.000090 -0.000000 -0.000000 -0.000000 7 C -0.000322 0.003099 0.000002 0.000000 -0.000000 -0.000000 8 C -0.000005 0.000114 -0.000016 -0.000001 0.000001 0.000000 9 C -0.000002 0.005000 0.006631 -0.000031 0.000060 0.000040 10 H 0.000000 -0.000111 0.000229 -0.000001 0.000017 0.000011 11 O 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 13 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 14 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 15 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 16 O -0.000002 -0.000036 -0.000000 0.000000 0.000000 0.000000 17 C 0.000017 -0.000005 0.000000 0.000000 0.000000 -0.000000 18 H 0.000001 0.000000 -0.000000 -0.000000 0.000000 0.000000 19 H 0.000014 0.000002 0.000000 0.000000 0.000000 -0.000000 20 H -0.000025 0.000002 0.000000 -0.000000 -0.000000 0.000000 21 O -0.032706 -0.007686 0.000001 0.000000 0.000000 0.000000 22 C 0.366485 0.008240 -0.000004 -0.000000 0.000000 -0.000000 23 H -0.026774 -0.000148 0.000000 0.000000 -0.000000 -0.000000 24 H -0.043925 0.001722 -0.000005 0.000000 0.000000 -0.000000 25 H 0.560043 0.001740 -0.000006 -0.000000 -0.000000 0.000000 26 H 0.001740 0.535848 0.006171 0.000000 -0.000001 -0.000000 27 H -0.000006 0.006171 0.541406 -0.000147 0.006715 0.001829 28 H -0.000000 0.000000 -0.000147 0.467874 -0.022487 -0.024050 29 H -0.000000 -0.000001 0.006715 -0.022487 0.519874 -0.029321 30 H 0.000000 -0.000000 0.001829 -0.024050 -0.029321 0.508771 Mulliken charges: 1 1 C -0.245672 2 O -0.378410 3 C 0.142214 4 C 0.118714 5 C -0.244507 6 C 0.375573 7 C 0.338688 8 C 0.368831 9 C -0.226325 10 H 0.189230 11 O -0.484072 12 C -0.238349 13 H 0.209183 14 H 0.173577 15 H 0.173567 16 O -0.452442 17 C -0.223447 18 H 0.207347 19 H 0.196754 20 H 0.196876 21 O -0.517067 22 C -0.238029 23 H 0.207292 24 H 0.175483 25 H 0.175778 26 H 0.176163 27 H 0.195926 28 H 0.223374 29 H 0.195803 30 H 0.207949 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.381454 2 O -0.378410 3 C 0.338140 4 C 0.118714 5 C -0.068343 6 C 0.375573 7 C 0.338688 8 C 0.368831 9 C -0.037095 11 O -0.484072 12 C 0.317978 16 O -0.452442 17 C 0.377530 21 O -0.517067 22 C 0.320523 Electronic spatial extent (au): = 4006.1432 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.4966 Y= -3.3428 Z= 0.0284 Tot= 5.6031 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.4265 YY= -55.2143 ZZ= -86.1633 XY= 1.1738 XZ= -0.1819 YZ= -0.0239 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 29.5082 YY= 0.7204 ZZ= -30.2286 XY= 1.1738 XZ= -0.1819 YZ= -0.0239 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -108.6047 YYY= 6.4488 ZZZ= 0.7204 XYY= -2.4796 XXY= -46.8616 XXZ= 0.6577 XZZ= 1.5796 YZZ= 0.6821 YYZ= -0.5779 XYZ= 0.2749 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1776.8131 YYYY= -1357.9711 ZZZZ= -106.2413 XXXY= 159.0438 XXXZ= -1.4465 YYYX= -89.9299 YYYZ= 1.4372 ZZZX= -3.4782 ZZZY= -0.7107 XXYY= -707.7232 XXZZ= -523.3176 YYZZ= -313.7210 XXYZ= -2.9191 YYXZ= 2.6507 ZZXY= 2.0786 N-N= 1.015764162490D+03 E-N=-3.714072049967D+03 KE= 7.220110577656D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000976755 -0.000764599 -0.014060289 2 8 0.001363378 0.000145428 -0.000970512 3 6 -0.000048583 -0.000041556 0.000685394 4 6 -0.000005918 -0.000090106 0.000088852 5 6 0.000003987 0.000159959 -0.000001821 6 6 -0.000061593 0.000478821 -0.000000748 7 6 -0.000054944 -0.000324273 0.000068247 8 6 0.000044997 -0.000398557 0.000096111 9 6 0.000014257 -0.000044251 0.000000007 10 1 0.000005361 0.000128722 0.000018513 11 8 -0.000008858 0.000145882 -0.000023368 12 6 0.000039972 0.000017169 0.000000188 13 1 0.000006000 -0.000013098 0.000004438 14 1 -0.000005638 0.000000899 0.000006758 15 1 0.000001305 -0.000006168 -0.000001135 16 8 -0.000031671 0.000524661 -0.000102117 17 6 0.000031170 -0.000511577 -0.000010720 18 1 -0.000009063 0.000006441 -0.000003652 19 1 0.000173627 0.000057934 0.000191174 20 1 -0.000179283 0.000063086 -0.000187112 21 8 0.000022277 0.000288640 -0.000002563 22 6 0.000024722 -0.001075072 -0.000002077 23 1 -0.000004692 0.000464484 0.000004193 24 1 0.000040968 0.000105588 -0.000296298 25 1 -0.000058878 0.000088757 0.000301177 26 1 0.000013078 -0.000068031 -0.000002584 27 1 -0.000095207 -0.000026496 -0.000038820 28 1 0.020427411 -0.004718731 0.002799820 29 1 -0.015202754 -0.015925452 0.005992215 30 1 -0.005468674 0.021331496 0.005446731 ------------------------------------------------------------------- Cartesian Forces: Max 0.021331496 RMS 0.004330940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022749628 RMS 0.003444537 Search for a local minimum. Step number 1 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00973 0.01028 0.01288 0.01292 0.01607 Eigenvalues --- 0.01793 0.01871 0.01954 0.01983 0.02076 Eigenvalues --- 0.02085 0.02136 0.02181 0.02208 0.02311 Eigenvalues --- 0.02449 0.02471 0.02843 0.02959 0.10067 Eigenvalues --- 0.10080 0.10091 0.10289 0.10686 0.10692 Eigenvalues --- 0.10783 0.10794 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.23467 0.23482 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.30534 Eigenvalues --- 0.30577 0.31414 0.34103 0.34103 0.34106 Eigenvalues --- 0.34106 0.34636 0.34855 0.34860 0.34860 Eigenvalues --- 0.34884 0.34918 0.35593 0.35783 0.37236 Eigenvalues --- 0.37684 0.38220 0.38986 0.40914 0.40952 Eigenvalues --- 0.40968 0.41335 0.46841 0.47150 0.49457 Eigenvalues --- 0.54348 0.56954 0.63707 0.66036 RFO step: Lambda=-4.92506681D-03 EMin= 9.73134983D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01262512 RMS(Int)= 0.00014702 Iteration 2 RMS(Cart)= 0.00021581 RMS(Int)= 0.00002747 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00002747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74828 -0.00018 0.00000 -0.00047 -0.00047 2.74781 R2 2.11930 -0.02099 0.00000 -0.06579 -0.06579 2.05350 R3 2.13610 -0.02275 0.00000 -0.07332 -0.07332 2.06278 R4 2.13528 -0.02261 0.00000 -0.07277 -0.07277 2.06251 R5 2.46461 0.00025 0.00000 0.00038 0.00038 2.46499 R6 2.62855 0.00015 0.00000 0.00030 0.00030 2.62886 R7 2.06270 -0.00006 0.00000 -0.00016 -0.00016 2.06254 R8 2.69230 0.00000 0.00000 0.00001 0.00001 2.69231 R9 2.69148 0.00003 0.00000 0.00008 0.00008 2.69156 R10 2.60876 0.00000 0.00000 0.00000 0.00000 2.60876 R11 2.04723 0.00001 0.00000 0.00003 0.00003 2.04726 R12 2.71011 -0.00001 0.00000 -0.00003 -0.00003 2.71008 R13 2.55716 0.00002 0.00000 0.00004 0.00004 2.55720 R14 2.73257 -0.00010 0.00000 -0.00027 -0.00026 2.73230 R15 2.48122 -0.00012 0.00000 -0.00018 -0.00018 2.48104 R16 2.60070 0.00004 0.00000 0.00008 0.00008 2.60078 R17 2.53436 -0.00004 0.00000 -0.00007 -0.00007 2.53429 R18 2.04422 -0.00001 0.00000 -0.00004 -0.00004 2.04418 R19 2.70330 -0.00004 0.00000 -0.00010 -0.00010 2.70320 R20 2.05864 0.00000 0.00000 0.00000 0.00000 2.05864 R21 2.07151 -0.00000 0.00000 -0.00000 -0.00000 2.07151 R22 2.07151 0.00001 0.00000 0.00002 0.00002 2.07153 R23 2.74046 0.00001 0.00000 0.00001 0.00001 2.74047 R24 2.05808 0.00000 0.00000 0.00000 0.00000 2.05808 R25 2.05903 0.00002 0.00000 0.00006 0.00006 2.05910 R26 2.05903 -0.00002 0.00000 -0.00006 -0.00006 2.05897 R27 2.70280 -0.00001 0.00000 -0.00004 -0.00004 2.70276 R28 2.05911 -0.00000 0.00000 -0.00001 -0.00001 2.05909 R29 2.07157 0.00009 0.00000 0.00027 0.00027 2.07183 R30 2.07157 -0.00009 0.00000 -0.00027 -0.00027 2.07129 A1 1.82576 0.00339 0.00000 0.02080 0.02067 1.84643 A2 1.91346 0.00164 0.00000 0.00957 0.00948 1.92293 A3 1.89470 0.00204 0.00000 0.01252 0.01240 1.90710 A4 1.94165 -0.00247 0.00000 -0.01531 -0.01543 1.92622 A5 1.93475 -0.00200 0.00000 -0.01124 -0.01140 1.92335 A6 1.94893 -0.00208 0.00000 -0.01309 -0.01317 1.93575 A7 2.06747 0.00161 0.00000 0.00632 0.00632 2.07379 A8 2.12837 0.00013 0.00000 0.00057 0.00057 2.12894 A9 2.05027 -0.00015 0.00000 -0.00082 -0.00082 2.04945 A10 2.10453 0.00002 0.00000 0.00025 0.00025 2.10478 A11 2.05646 -0.00004 0.00000 -0.00018 -0.00018 2.05628 A12 2.12583 0.00008 0.00000 0.00031 0.00031 2.12614 A13 2.10090 -0.00004 0.00000 -0.00013 -0.00013 2.10077 A14 2.10767 -0.00000 0.00000 -0.00001 -0.00001 2.10767 A15 2.07912 0.00001 0.00000 0.00004 0.00004 2.07916 A16 2.09639 -0.00000 0.00000 -0.00004 -0.00004 2.09636 A17 2.08070 0.00002 0.00000 0.00008 0.00008 2.08077 A18 2.17890 -0.00002 0.00000 -0.00005 -0.00005 2.17884 A19 2.02359 -0.00001 0.00000 -0.00001 -0.00002 2.02357 A20 2.09005 0.00000 0.00000 0.00000 0.00000 2.09006 A21 2.21466 0.00002 0.00000 0.00009 0.00009 2.21474 A22 1.97847 -0.00002 0.00000 -0.00008 -0.00008 1.97839 A23 2.09849 -0.00000 0.00000 -0.00001 -0.00001 2.09848 A24 1.98564 -0.00002 0.00000 -0.00006 -0.00006 1.98558 A25 2.19904 0.00002 0.00000 0.00009 0.00008 2.19913 A26 2.08854 0.00002 0.00000 0.00009 0.00009 2.08863 A27 2.07998 0.00000 0.00000 0.00002 0.00002 2.08000 A28 2.11466 -0.00002 0.00000 -0.00011 -0.00011 2.11456 A29 2.06896 0.00001 0.00000 0.00004 0.00004 2.06899 A30 1.83973 -0.00001 0.00000 -0.00010 -0.00010 1.83962 A31 1.93582 0.00001 0.00000 0.00009 0.00009 1.93592 A32 1.93582 -0.00000 0.00000 -0.00003 -0.00003 1.93579 A33 1.91477 0.00000 0.00000 0.00003 0.00003 1.91481 A34 1.91477 -0.00000 0.00000 -0.00005 -0.00005 1.91472 A35 1.92132 0.00000 0.00000 0.00005 0.00005 1.92137 A36 2.21806 0.00000 0.00000 0.00001 0.00001 2.21807 A37 1.80902 -0.00002 0.00000 -0.00011 -0.00011 1.80891 A38 1.92384 0.00052 0.00000 0.00330 0.00330 1.92715 A39 1.92981 -0.00052 0.00000 -0.00327 -0.00327 1.92654 A40 1.93340 -0.00006 0.00000 -0.00003 -0.00004 1.93336 A41 1.93340 0.00007 0.00000 0.00006 0.00006 1.93346 A42 1.93118 0.00000 0.00000 0.00005 0.00005 1.93122 A43 2.07335 -0.00000 0.00000 -0.00000 -0.00000 2.07335 A44 1.84153 0.00002 0.00000 0.00012 0.00012 1.84164 A45 1.93336 0.00050 0.00000 0.00359 0.00359 1.93695 A46 1.93942 -0.00052 0.00000 -0.00373 -0.00374 1.93568 A47 1.90848 0.00031 0.00000 0.00315 0.00314 1.91162 A48 1.91636 -0.00030 0.00000 -0.00308 -0.00308 1.91327 A49 1.92295 0.00000 0.00000 0.00000 0.00000 1.92295 D1 -2.89967 0.00027 0.00000 0.00613 0.00616 -2.89351 D2 -0.81608 0.00008 0.00000 0.00452 0.00455 -0.81153 D3 1.31713 -0.00016 0.00000 0.00229 0.00222 1.31935 D4 -3.11072 0.00012 0.00000 0.00338 0.00338 -3.10734 D5 0.03611 0.00013 0.00000 0.00389 0.00389 0.04000 D6 -3.13748 0.00011 0.00000 0.00405 0.00405 -3.13342 D7 0.00412 0.00010 0.00000 0.00354 0.00354 0.00766 D8 -0.00128 0.00009 0.00000 0.00352 0.00352 0.00224 D9 3.14032 0.00008 0.00000 0.00301 0.00301 -3.13986 D10 -3.14144 -0.00000 0.00000 0.00003 0.00003 -3.14142 D11 0.00120 -0.00003 0.00000 -0.00132 -0.00132 -0.00011 D12 0.00014 0.00001 0.00000 0.00054 0.00054 0.00068 D13 -3.14039 -0.00002 0.00000 -0.00081 -0.00081 -3.14120 D14 -3.13760 -0.00006 0.00000 -0.00247 -0.00247 -3.14007 D15 0.00531 -0.00008 0.00000 -0.00339 -0.00339 0.00192 D16 0.00400 -0.00007 0.00000 -0.00300 -0.00300 0.00100 D17 -3.13628 -0.00009 0.00000 -0.00392 -0.00392 -3.14019 D18 -0.00412 0.00006 0.00000 0.00230 0.00230 -0.00182 D19 -3.14123 -0.00006 0.00000 -0.00242 -0.00242 3.13954 D20 3.13640 0.00009 0.00000 0.00366 0.00366 3.14006 D21 -0.00070 -0.00003 0.00000 -0.00106 -0.00106 -0.00177 D22 0.00409 -0.00007 0.00000 -0.00274 -0.00274 0.00135 D23 3.14099 0.00002 0.00000 0.00117 0.00117 -3.14103 D24 3.14159 0.00004 0.00000 0.00157 0.00157 -3.14003 D25 -0.00470 0.00013 0.00000 0.00547 0.00547 0.00078 D26 -0.00042 0.00005 0.00000 0.00196 0.00196 0.00155 D27 -3.13766 -0.00007 0.00000 -0.00262 -0.00262 -3.14028 D28 -0.00000 0.00000 0.00000 0.00030 0.00030 0.00030 D29 3.13757 0.00011 0.00000 0.00449 0.00449 -3.14112 D30 -3.13750 -0.00008 0.00000 -0.00310 -0.00310 -3.14060 D31 0.00007 0.00003 0.00000 0.00108 0.00108 0.00116 D32 0.00992 -0.00009 0.00000 -0.00331 -0.00331 0.00661 D33 -3.13611 -0.00001 0.00000 0.00038 0.00038 -3.13573 D34 -0.00398 0.00007 0.00000 0.00253 0.00253 -0.00146 D35 3.13626 0.00009 0.00000 0.00347 0.00347 3.13973 D36 -3.14103 -0.00005 0.00000 -0.00220 -0.00220 3.13995 D37 -0.00078 -0.00003 0.00000 -0.00127 -0.00127 -0.00205 D38 3.14121 -0.00006 0.00000 -0.00222 -0.00222 3.13899 D39 -0.00467 0.00006 0.00000 0.00224 0.00224 -0.00243 D40 -3.13741 -0.00002 0.00000 -0.00076 -0.00076 -3.13817 D41 -1.06618 -0.00002 0.00000 -0.00073 -0.00073 -1.06691 D42 1.07455 -0.00000 0.00000 -0.00062 -0.00062 1.07393 D43 3.13514 -0.00013 0.00000 -0.00174 -0.00173 3.13340 D44 -1.07832 0.00004 0.00000 -0.00026 -0.00026 -1.07857 D45 1.06254 0.00005 0.00000 -0.00017 -0.00017 1.06237 D46 -3.13783 -0.00041 0.00000 -0.00337 -0.00337 -3.14121 D47 -1.07433 0.00022 0.00000 0.00230 0.00231 -1.07202 D48 1.06928 0.00021 0.00000 0.00222 0.00221 1.07149 Item Value Threshold Converged? Maximum Force 0.022750 0.000450 NO RMS Force 0.003445 0.000300 NO Maximum Displacement 0.071750 0.001800 NO RMS Displacement 0.012566 0.001200 NO Predicted change in Energy=-2.503655D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004856 -0.001038 -0.000947 2 8 0 0.002800 0.003450 1.453106 3 6 0 1.148935 -0.000065 2.075890 4 6 0 1.233069 -0.036556 3.463995 5 6 0 2.530808 -0.027073 4.051855 6 6 0 2.684959 -0.061930 5.423276 7 6 0 1.519533 -0.105832 6.257865 8 6 0 0.205314 -0.114670 5.655122 9 6 0 0.070660 -0.081494 4.285855 10 1 0 -0.905173 -0.089279 3.819125 11 8 0 -0.797122 -0.156386 6.545010 12 6 0 -2.142522 -0.165557 6.059141 13 1 0 -2.771067 -0.197341 6.948347 14 1 0 -2.358033 0.743912 5.486373 15 1 0 -2.329737 -1.052178 5.442281 16 8 0 1.490575 -0.141769 7.569962 17 6 0 2.627513 -0.137552 8.470197 18 1 0 2.172241 -0.166784 9.459128 19 1 0 3.247312 -1.018166 8.303899 20 1 0 3.211163 0.773260 8.340131 21 8 0 3.874828 -0.058437 6.067780 22 6 0 5.077090 -0.013913 5.294365 23 1 0 5.890506 -0.020115 6.019348 24 1 0 5.158609 -0.893204 4.644578 25 1 0 5.123831 0.903597 4.696548 26 1 0 3.401232 0.007722 3.407783 27 1 0 2.052980 0.032476 1.465232 28 1 0 -1.018802 0.259642 -0.292163 29 1 0 0.701998 0.737604 -0.383446 30 1 0 0.244829 -1.001248 -0.359357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.454080 0.000000 3 C 2.375813 1.304414 0.000000 4 C 3.679612 2.357718 1.391131 0.000000 5 C 4.780740 3.625638 2.411378 1.424709 0.000000 6 C 6.054833 4.791711 3.683502 2.438731 1.380497 7 C 6.442629 5.039655 4.199696 2.809372 2.428036 8 C 5.661113 4.208551 3.703303 2.421450 2.825962 9 C 4.288222 2.834835 2.460336 1.424314 2.471851 10 H 3.925724 2.535953 2.695587 2.168174 3.444416 11 O 6.595557 5.156832 4.876947 3.691706 4.160248 12 C 6.428168 5.083948 5.169852 4.259817 5.088063 13 H 7.482188 6.158922 6.256690 5.310336 6.043884 14 H 6.016899 4.731708 4.948103 4.194659 5.152963 15 H 6.011547 4.740105 4.953856 4.199844 5.158393 16 O 7.718471 6.296864 5.506508 4.115380 3.670466 17 C 8.871769 7.493234 6.564469 5.197762 4.420780 18 H 9.708771 8.296495 7.455679 6.069648 5.420949 19 H 8.976726 7.648785 6.650399 5.333423 4.424423 20 H 8.973065 7.636577 6.640146 5.324036 4.415056 21 O 7.203102 6.024254 4.834158 3.709321 2.423081 22 C 7.339392 6.364275 5.078305 4.257613 2.833295 23 H 8.426127 7.450919 6.167152 5.312421 3.893410 24 H 7.002731 6.129588 4.844930 4.187778 2.829636 25 H 7.013434 6.128225 4.846056 4.188210 2.829407 26 H 4.818812 3.920474 2.616647 2.169343 1.083364 27 H 2.526954 2.050421 1.091448 2.161497 2.631061 28 H 1.086668 2.038448 3.220901 4.389462 5.617155 29 H 1.091577 2.097804 2.606193 3.960324 4.858104 30 H 1.091431 2.086389 2.783918 4.065128 5.062954 6 7 8 9 10 6 C 0.000000 7 C 1.434114 0.000000 8 C 2.491018 1.445873 0.000000 9 C 2.851082 2.447171 1.376271 0.000000 10 H 3.932314 3.439030 2.145859 1.081734 0.000000 11 O 3.659522 2.334930 1.341089 2.421247 2.728851 12 C 4.870280 3.667929 2.382888 2.837214 2.560180 13 H 5.666780 4.346767 3.246245 3.895856 3.644896 14 H 5.107360 4.043857 2.708576 2.832152 2.363202 15 H 5.111568 4.046928 2.711219 2.835745 2.364570 16 O 2.457883 1.312909 2.306349 3.578429 4.450972 17 C 3.048400 2.474478 3.713788 4.904014 5.840777 18 H 4.069641 3.267695 4.282754 5.584502 6.425428 19 H 3.086846 2.829104 4.133531 5.207029 6.182165 20 H 3.079363 2.823163 4.127084 5.199088 6.174763 21 O 1.353213 2.363428 3.693071 4.200890 5.282595 22 C 2.396084 3.686868 4.886154 5.107446 6.161939 23 H 3.260764 4.378315 5.697631 6.072839 7.143320 24 H 2.723295 4.057773 5.114924 5.164764 6.172287 25 H 2.721851 4.055567 5.113466 5.164650 6.172890 26 H 2.140119 3.417111 3.908887 3.445531 4.327093 27 H 4.009292 4.824212 4.581560 3.449420 3.782368 28 H 6.818174 7.034172 6.083483 4.718215 4.127632 29 H 6.187844 6.744387 6.118608 4.782456 4.574750 30 H 6.346290 6.798107 6.079600 4.738595 4.428759 11 12 13 14 15 11 O 0.000000 12 C 1.430473 0.000000 13 H 2.015146 1.089388 0.000000 14 H 2.089902 1.096194 1.787155 0.000000 15 H 2.089824 1.096204 1.787107 1.796854 0.000000 16 O 2.506851 3.934786 4.307097 4.465150 4.466616 17 C 3.928718 5.344830 5.609302 5.876721 5.880403 18 H 4.160446 5.493368 5.544479 6.093893 6.098097 19 H 4.493751 5.900524 6.223516 6.516384 6.268451 20 H 4.489215 5.894594 6.218216 6.257855 6.513934 21 O 4.697282 6.018309 6.705416 6.311129 6.314696 22 C 6.007561 7.261589 8.022647 7.476110 7.480706 23 H 6.709639 8.034443 8.713052 8.300975 8.304851 24 H 6.294861 7.472414 8.286817 7.738777 7.532392 25 H 6.292699 7.469915 8.283241 7.525132 7.741889 26 H 5.243596 6.147595 7.118631 6.166980 6.173052 27 H 5.827769 6.224584 7.306763 6.011052 6.016776 28 H 6.853405 6.463946 7.463527 5.951431 6.026879 29 H 7.144934 7.100276 8.166485 6.619562 6.806896 30 H 7.033473 6.898909 7.946347 6.632724 6.347439 16 17 18 19 20 16 O 0.000000 17 C 1.450195 0.000000 18 H 2.008542 1.089088 0.000000 19 H 2.095914 1.089626 1.793092 0.000000 20 H 2.095438 1.089561 1.793097 1.792156 0.000000 21 O 2.819247 2.708073 3.796285 2.512983 2.509133 22 C 4.249445 4.012682 5.080036 3.662500 3.657597 23 H 4.666754 4.082593 5.067453 3.633421 3.632403 24 H 4.751526 4.648958 5.711915 4.130291 4.497417 25 H 4.748668 4.642846 5.704364 4.497497 4.117157 26 H 4.582215 5.123258 6.177349 5.004806 4.995020 27 H 6.133057 7.030542 7.997268 7.021228 7.011018 28 H 8.262634 9.499069 10.268995 9.681157 9.626677 29 H 8.040638 9.102774 9.992787 9.221243 9.077333 30 H 8.072465 9.186086 10.040612 9.168816 9.361042 21 22 23 24 25 21 O 0.000000 22 C 1.430241 0.000000 23 H 2.016624 1.089625 0.000000 24 H 2.090558 1.096367 1.785483 0.000000 25 H 2.089449 1.096082 1.786291 1.797889 0.000000 26 H 2.702638 2.523522 3.607982 2.330172 2.330420 27 H 4.950842 4.879514 5.955614 4.539830 4.542068 28 H 8.031043 8.273091 9.362263 7.991300 7.939386 29 H 7.233177 7.207202 8.275901 6.913895 6.736951 30 H 7.441362 7.502676 8.574623 7.014005 7.279785 26 27 28 29 30 26 H 0.000000 27 H 2.364720 0.000000 28 H 5.769728 3.546250 0.000000 29 H 4.710840 2.395824 1.788276 0.000000 30 H 5.017194 2.768956 1.786372 1.798108 0.000000 Stoichiometry C11H15O4(1+) Framework group C1[X(C11H15O4)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.953403 -0.762219 0.020232 2 8 0 -3.621846 -0.179347 -0.019298 3 6 0 -2.587203 -0.973648 -0.009434 4 6 0 -1.284238 -0.486301 -0.004977 5 6 0 -0.220108 -1.433625 -0.004427 6 6 0 1.096031 -1.017057 0.000108 7 6 0 1.385787 0.387479 0.002012 8 6 0 0.301356 1.343803 0.000867 9 6 0 -1.004871 0.910343 -0.001675 10 1 0 -1.827591 1.612682 -0.000838 11 8 0 0.707813 2.621814 0.002294 12 6 0 -0.282496 3.654055 -0.001928 13 1 0 0.275074 4.589939 -0.003424 14 1 0 -0.906565 3.594069 -0.901139 15 1 0 -0.909269 3.598655 0.895707 16 8 0 2.573359 0.947290 0.005639 17 6 0 3.857649 0.273760 0.000890 18 1 0 4.576684 1.091740 -0.002332 19 1 0 3.970272 -0.336261 0.896700 20 1 0 3.962673 -0.336737 -0.895440 21 8 0 2.168182 -1.842689 0.003261 22 6 0 1.949274 -3.256073 -0.000056 23 1 0 2.942176 -3.704866 0.003803 24 1 0 1.401473 -3.570543 0.896071 25 1 0 1.408732 -3.566029 -0.901797 26 1 0 -0.455498 -2.491103 -0.007350 27 1 0 -2.778373 -2.048223 -0.010284 28 1 0 -5.635143 0.038932 -0.252231 29 1 0 -5.026471 -1.583066 -0.695598 30 1 0 -5.164915 -1.108842 1.033314 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7536071 0.4077774 0.2664191 Standard basis: 6-31G(d) (6D, 7F) There are 255 symmetry adapted cartesian basis functions of A symmetry. There are 255 symmetry adapted basis functions of A symmetry. 255 basis functions, 480 primitive gaussians, 255 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1016.0997503505 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 255 RedAO= T EigKep= 3.63D-04 NBF= 255 NBsUse= 255 1.00D-06 EigRej= -1.00D+00 NBFU= 255 Initial guess from the checkpoint file: "/scratch/webmo-13362/537551/Gau-24135.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000024 0.000003 -0.000090 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -728.804868437 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000688398 -0.000285186 0.000248304 2 8 0.000007706 -0.000090926 -0.000581639 3 6 -0.000293145 0.000113609 -0.000492964 4 6 -0.000115206 -0.000005209 0.000027044 5 6 0.000004075 0.000029492 -0.000057529 6 6 -0.000053182 -0.000009595 0.000001548 7 6 -0.000008222 -0.000021765 -0.000016794 8 6 0.000048795 0.000018155 0.000017481 9 6 0.000016999 -0.000080420 -0.000048136 10 1 -0.000002456 0.000051654 -0.000007319 11 8 -0.000030167 0.000003298 -0.000017245 12 6 0.000019929 -0.000036097 0.000008724 13 1 -0.000006290 -0.000006967 -0.000001324 14 1 0.000002370 0.000005633 0.000004268 15 1 -0.000007458 0.000006412 -0.000006543 16 8 0.000017411 -0.000007464 0.000016542 17 6 -0.000005264 0.000053176 -0.000000729 18 1 0.000003596 -0.000012178 0.000002373 19 1 -0.000027978 0.000000118 -0.000039197 20 1 0.000027425 -0.000000871 0.000038076 21 8 0.000037594 -0.000055669 0.000003816 22 6 -0.000013484 -0.000130974 0.000006722 23 1 -0.000002143 0.000083659 0.000001810 24 1 -0.000094058 0.000057374 0.000041535 25 1 0.000097712 0.000063713 -0.000043117 26 1 0.000001771 -0.000025535 0.000003467 27 1 0.000063224 -0.000017582 0.000005021 28 1 -0.001260122 0.000485036 0.000342611 29 1 0.000667328 0.000777203 0.000198754 30 1 0.000214842 -0.000962094 0.000344439 ------------------------------------------------------------------- Cartesian Forces: Max 0.001260122 RMS 0.000248030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001200260 RMS 0.000245220 Search for a local minimum. Step number 2 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.42D-03 DEPred=-2.50D-03 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 5.0454D-01 3.8755D-01 Trust test= 9.66D-01 RLast= 1.29D-01 DXMaxT set to 3.88D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00973 0.01028 0.01288 0.01292 0.01607 Eigenvalues --- 0.01793 0.01871 0.01954 0.01983 0.02076 Eigenvalues --- 0.02085 0.02135 0.02181 0.02208 0.02311 Eigenvalues --- 0.02448 0.02471 0.02843 0.02958 0.10069 Eigenvalues --- 0.10079 0.10091 0.10171 0.10623 0.10684 Eigenvalues --- 0.10693 0.10795 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16296 0.22000 0.23467 0.23482 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25013 0.30556 Eigenvalues --- 0.30860 0.32553 0.34103 0.34106 0.34106 Eigenvalues --- 0.34108 0.34637 0.34855 0.34860 0.34860 Eigenvalues --- 0.34884 0.34918 0.35593 0.35783 0.37236 Eigenvalues --- 0.37847 0.38220 0.38986 0.40914 0.40952 Eigenvalues --- 0.40968 0.41335 0.46841 0.47151 0.49457 Eigenvalues --- 0.54348 0.56954 0.63707 0.66053 RFO step: Lambda=-1.90839202D-05 EMin= 9.72820258D-03 Quartic linear search produced a step of -0.04594. Iteration 1 RMS(Cart)= 0.00426950 RMS(Int)= 0.00002264 Iteration 2 RMS(Cart)= 0.00002595 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74781 -0.00114 0.00002 -0.00290 -0.00288 2.74493 R2 2.05350 0.00120 0.00302 0.00003 0.00306 2.05656 R3 2.06278 0.00089 0.00337 -0.00126 0.00211 2.06489 R4 2.06251 0.00082 0.00334 -0.00145 0.00189 2.06439 R5 2.46499 -0.00054 -0.00002 -0.00077 -0.00078 2.46420 R6 2.62886 -0.00007 -0.00001 -0.00012 -0.00014 2.62872 R7 2.06254 0.00005 0.00001 0.00013 0.00013 2.06267 R8 2.69231 -0.00003 -0.00000 -0.00007 -0.00007 2.69224 R9 2.69156 -0.00006 -0.00000 -0.00013 -0.00013 2.69143 R10 2.60876 0.00001 -0.00000 0.00001 0.00001 2.60878 R11 2.04726 -0.00000 -0.00000 -0.00000 -0.00000 2.04726 R12 2.71008 -0.00001 0.00000 -0.00002 -0.00002 2.71006 R13 2.55720 0.00003 -0.00000 0.00005 0.00005 2.55725 R14 2.73230 -0.00000 0.00001 -0.00002 -0.00000 2.73230 R15 2.48104 0.00002 0.00001 0.00001 0.00002 2.48106 R16 2.60078 0.00001 -0.00000 0.00003 0.00002 2.60080 R17 2.53429 0.00001 0.00000 0.00001 0.00001 2.53431 R18 2.04418 0.00001 0.00000 0.00001 0.00001 2.04419 R19 2.70320 -0.00001 0.00000 -0.00003 -0.00002 2.70318 R20 2.05864 0.00000 -0.00000 0.00001 0.00001 2.05865 R21 2.07151 0.00000 0.00000 0.00001 0.00001 2.07151 R22 2.07153 -0.00000 -0.00000 0.00000 -0.00000 2.07153 R23 2.74047 -0.00000 -0.00000 -0.00000 -0.00000 2.74047 R24 2.05808 0.00000 -0.00000 0.00000 0.00000 2.05808 R25 2.05910 -0.00001 -0.00000 -0.00002 -0.00003 2.05907 R26 2.05897 0.00001 0.00000 0.00002 0.00003 2.05900 R27 2.70276 -0.00001 0.00000 -0.00003 -0.00003 2.70274 R28 2.05909 -0.00000 0.00000 -0.00000 -0.00000 2.05909 R29 2.07183 -0.00008 -0.00001 -0.00020 -0.00021 2.07162 R30 2.07129 0.00008 0.00001 0.00021 0.00022 2.07152 A1 1.84643 -0.00083 -0.00095 -0.00380 -0.00475 1.84168 A2 1.92293 -0.00053 -0.00044 -0.00263 -0.00307 1.91987 A3 1.90710 -0.00066 -0.00057 -0.00308 -0.00365 1.90346 A4 1.92622 0.00053 0.00071 0.00191 0.00262 1.92883 A5 1.92335 0.00071 0.00052 0.00365 0.00417 1.92752 A6 1.93575 0.00070 0.00061 0.00354 0.00414 1.93990 A7 2.07379 -0.00054 -0.00029 -0.00172 -0.00201 2.07179 A8 2.12894 -0.00016 -0.00003 -0.00065 -0.00067 2.12827 A9 2.04945 0.00012 0.00004 0.00054 0.00057 2.05002 A10 2.10478 0.00004 -0.00001 0.00011 0.00010 2.10488 A11 2.05628 -0.00003 0.00001 -0.00013 -0.00012 2.05616 A12 2.12614 -0.00000 -0.00001 0.00001 0.00000 2.12614 A13 2.10077 0.00003 0.00001 0.00011 0.00012 2.10088 A14 2.10767 -0.00002 0.00000 -0.00009 -0.00009 2.10757 A15 2.07916 0.00001 -0.00000 0.00007 0.00007 2.07923 A16 2.09636 0.00001 0.00000 0.00002 0.00002 2.09638 A17 2.08077 0.00001 -0.00000 0.00005 0.00005 2.08082 A18 2.17884 -0.00001 0.00000 -0.00004 -0.00003 2.17881 A19 2.02357 -0.00000 0.00000 -0.00002 -0.00001 2.02355 A20 2.09006 -0.00001 -0.00000 -0.00004 -0.00004 2.09002 A21 2.21474 -0.00002 -0.00000 -0.00007 -0.00007 2.21467 A22 1.97839 0.00003 0.00000 0.00010 0.00011 1.97849 A23 2.09848 0.00000 0.00000 0.00001 0.00001 2.09849 A24 1.98558 0.00003 0.00000 0.00011 0.00011 1.98569 A25 2.19913 -0.00003 -0.00000 -0.00012 -0.00012 2.19901 A26 2.08863 -0.00001 -0.00000 -0.00004 -0.00005 2.08858 A27 2.08000 -0.00000 -0.00000 -0.00002 -0.00002 2.07998 A28 2.11456 0.00001 0.00000 0.00006 0.00007 2.11462 A29 2.06899 -0.00000 -0.00000 -0.00000 -0.00000 2.06899 A30 1.83962 0.00001 0.00000 0.00005 0.00005 1.83968 A31 1.93592 -0.00001 -0.00000 -0.00007 -0.00008 1.93584 A32 1.93579 0.00002 0.00000 0.00009 0.00010 1.93589 A33 1.91481 -0.00000 -0.00000 -0.00001 -0.00001 1.91480 A34 1.91472 -0.00001 0.00000 -0.00003 -0.00003 1.91469 A35 1.92137 -0.00000 -0.00000 -0.00002 -0.00003 1.92134 A36 2.21807 -0.00001 -0.00000 -0.00003 -0.00003 2.21804 A37 1.80891 0.00001 0.00001 0.00004 0.00004 1.80895 A38 1.92715 -0.00009 -0.00015 -0.00037 -0.00052 1.92663 A39 1.92654 0.00009 0.00015 0.00034 0.00049 1.92704 A40 1.93336 0.00001 0.00000 -0.00000 0.00000 1.93336 A41 1.93346 -0.00001 -0.00000 -0.00001 -0.00001 1.93345 A42 1.93122 -0.00000 -0.00000 -0.00001 -0.00001 1.93121 A43 2.07335 0.00000 0.00000 0.00001 0.00001 2.07336 A44 1.84164 -0.00000 -0.00001 -0.00000 -0.00001 1.84163 A45 1.93695 -0.00012 -0.00016 -0.00049 -0.00065 1.93630 A46 1.93568 0.00013 0.00017 0.00053 0.00071 1.93639 A47 1.91162 0.00008 -0.00014 0.00078 0.00063 1.91225 A48 1.91327 -0.00009 0.00014 -0.00080 -0.00066 1.91262 A49 1.92295 -0.00000 -0.00000 -0.00002 -0.00002 1.92293 D1 -2.89351 0.00014 -0.00028 0.00970 0.00942 -2.88409 D2 -0.81153 0.00001 -0.00021 0.00838 0.00817 -0.80336 D3 1.31935 0.00010 -0.00010 0.00909 0.00899 1.32834 D4 -3.10734 0.00006 -0.00016 0.00246 0.00230 -3.10504 D5 0.04000 0.00005 -0.00018 0.00195 0.00177 0.04177 D6 -3.13342 0.00002 -0.00019 0.00140 0.00122 -3.13221 D7 0.00766 0.00003 -0.00016 0.00175 0.00159 0.00925 D8 0.00224 0.00004 -0.00016 0.00193 0.00177 0.00401 D9 -3.13986 0.00004 -0.00014 0.00228 0.00214 -3.13772 D10 -3.14142 -0.00001 -0.00000 -0.00019 -0.00019 3.14157 D11 -0.00011 -0.00001 0.00006 -0.00038 -0.00032 -0.00044 D12 0.00068 -0.00001 -0.00002 -0.00054 -0.00056 0.00012 D13 -3.14120 -0.00001 0.00004 -0.00073 -0.00069 3.14129 D14 -3.14007 -0.00001 0.00011 -0.00080 -0.00069 -3.14076 D15 0.00192 -0.00002 0.00016 -0.00131 -0.00115 0.00077 D16 0.00100 -0.00000 0.00014 -0.00045 -0.00031 0.00069 D17 -3.14019 -0.00001 0.00018 -0.00095 -0.00077 -3.14096 D18 -0.00182 0.00002 -0.00011 0.00095 0.00084 -0.00098 D19 3.13954 0.00001 0.00011 0.00020 0.00031 3.13985 D20 3.14006 0.00002 -0.00017 0.00114 0.00098 3.14104 D21 -0.00177 0.00001 0.00005 0.00039 0.00044 -0.00132 D22 0.00135 -0.00000 0.00013 -0.00043 -0.00030 0.00105 D23 -3.14103 -0.00001 -0.00005 -0.00026 -0.00031 -3.14134 D24 -3.14003 0.00000 -0.00007 0.00026 0.00019 -3.13984 D25 0.00078 -0.00001 -0.00025 0.00043 0.00018 0.00095 D26 0.00155 -0.00001 -0.00009 0.00004 -0.00005 0.00149 D27 -3.14028 -0.00001 0.00012 -0.00069 -0.00057 -3.14085 D28 0.00030 -0.00001 -0.00001 -0.00054 -0.00056 -0.00025 D29 -3.14112 -0.00002 -0.00021 -0.00055 -0.00075 3.14131 D30 -3.14060 -0.00000 0.00014 -0.00069 -0.00055 -3.14115 D31 0.00116 -0.00002 -0.00005 -0.00069 -0.00074 0.00041 D32 0.00661 0.00000 0.00015 -0.00023 -0.00008 0.00653 D33 -3.13573 -0.00000 -0.00002 -0.00007 -0.00009 -3.13582 D34 -0.00146 0.00001 -0.00012 0.00096 0.00085 -0.00061 D35 3.13973 0.00002 -0.00016 0.00148 0.00132 3.14105 D36 3.13995 0.00003 0.00010 0.00097 0.00107 3.14102 D37 -0.00205 0.00004 0.00006 0.00148 0.00154 -0.00051 D38 3.13899 0.00002 0.00010 0.00062 0.00072 3.13971 D39 -0.00243 0.00001 -0.00010 0.00061 0.00051 -0.00192 D40 -3.13817 -0.00001 0.00003 -0.00100 -0.00097 -3.13913 D41 -1.06691 -0.00001 0.00003 -0.00103 -0.00099 -1.06790 D42 1.07393 -0.00001 0.00003 -0.00104 -0.00101 1.07292 D43 3.13340 0.00004 0.00008 0.00206 0.00214 3.13555 D44 -1.07857 0.00001 0.00001 0.00191 0.00192 -1.07665 D45 1.06237 0.00001 0.00001 0.00189 0.00189 1.06427 D46 -3.14121 -0.00002 0.00015 -0.00035 -0.00019 -3.14140 D47 -1.07202 0.00001 -0.00011 0.00032 0.00021 -1.07181 D48 1.07149 0.00001 -0.00010 0.00033 0.00022 1.07171 Item Value Threshold Converged? Maximum Force 0.001200 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.022211 0.001800 NO RMS Displacement 0.004280 0.001200 NO Predicted change in Energy=-1.593244D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003336 -0.001702 0.001060 2 8 0 0.002426 0.006017 1.453584 3 6 0 1.148618 0.000760 2.075381 4 6 0 1.232713 -0.035592 3.463419 5 6 0 2.530484 -0.026595 4.051129 6 6 0 2.684633 -0.061117 5.422566 7 6 0 1.519263 -0.105224 6.257201 8 6 0 0.205042 -0.114235 5.654473 9 6 0 0.070337 -0.080368 4.285217 10 1 0 -0.905504 -0.087053 3.818471 11 8 0 -0.797464 -0.157056 6.544242 12 6 0 -2.142786 -0.167399 6.058216 13 1 0 -2.771437 -0.200952 6.947286 14 1 0 -2.359313 0.742464 5.486453 15 1 0 -2.328894 -1.053526 5.440311 16 8 0 1.490464 -0.141220 7.569313 17 6 0 2.627531 -0.136968 8.469381 18 1 0 2.172494 -0.168539 9.458350 19 1 0 3.248049 -1.016705 8.301223 20 1 0 3.210383 0.774609 8.340997 21 8 0 3.874549 -0.057694 6.067037 22 6 0 5.076789 -0.013690 5.293584 23 1 0 5.890210 -0.019647 6.018560 24 1 0 5.157350 -0.893250 4.644234 25 1 0 5.124519 0.903605 4.695298 26 1 0 3.400907 0.007434 3.407018 27 1 0 2.052710 0.031174 1.464556 28 1 0 -1.016482 0.271396 -0.287586 29 1 0 0.713583 0.729905 -0.379408 30 1 0 0.235634 -1.007756 -0.351291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.452557 0.000000 3 C 2.372723 1.304000 0.000000 4 C 3.676533 2.356856 1.391058 0.000000 5 C 4.777440 3.624828 2.411200 1.424673 0.000000 6 C 6.051565 4.790778 3.683316 2.438643 1.380504 7 C 6.439591 5.038641 4.199551 2.809302 2.428066 8 C 5.658371 4.207491 3.703169 2.421366 2.825965 9 C 4.285512 2.833764 2.460213 1.424245 2.471844 10 H 3.923496 2.534894 2.695458 2.168106 3.444387 11 O 6.593028 5.155697 4.876768 3.691591 4.160274 12 C 6.426029 5.082779 5.169584 4.259617 5.087994 13 H 7.480117 6.157753 6.256436 5.310169 6.043881 14 H 6.016141 4.731194 4.948851 4.195318 5.153807 15 H 6.008328 4.738320 4.952511 4.198730 5.157322 16 O 7.715527 6.295877 5.506388 4.115332 3.670476 17 C 8.868609 7.492197 6.564251 5.197639 4.420696 18 H 9.705793 8.295537 7.455549 6.069601 5.420917 19 H 8.971870 7.646580 6.648605 5.331839 4.422501 20 H 8.971355 7.636634 6.641360 5.325258 4.416691 21 O 7.199806 6.023399 4.833987 3.709260 2.423089 22 C 7.336118 6.363579 5.078146 4.257570 2.833289 23 H 8.422857 7.450212 6.166990 5.312370 3.893404 24 H 6.999043 6.128798 4.844397 4.187203 2.829008 25 H 7.010731 6.127822 4.846326 4.188767 2.830060 26 H 4.815548 3.919895 2.616506 2.169354 1.083362 27 H 2.523931 2.050467 1.091519 2.161551 2.630963 28 H 1.088285 2.034766 3.216289 4.384422 5.611971 29 H 1.092692 2.095141 2.597479 3.952569 4.847997 30 H 1.092430 2.083194 2.781974 4.060946 5.060664 6 7 8 9 10 6 C 0.000000 7 C 1.434102 0.000000 8 C 2.490978 1.445870 0.000000 9 C 2.851048 2.447187 1.376283 0.000000 10 H 3.932286 3.439074 2.145916 1.081741 0.000000 11 O 3.659557 2.335017 1.341097 2.421189 2.728810 12 C 4.870248 3.667978 2.382882 2.837079 2.560035 13 H 5.666836 4.346894 3.246277 3.895746 3.644745 14 H 5.107956 4.044253 2.708889 2.832530 2.363012 15 H 5.110835 4.046591 2.710897 2.835064 2.364418 16 O 2.457840 1.312921 2.306437 3.578512 4.451114 17 C 3.048294 2.474471 3.713850 4.904047 5.840872 18 H 4.069567 3.267732 4.282908 5.584635 6.425648 19 H 3.085005 2.827989 4.132751 5.206043 6.181531 20 H 3.080924 2.824216 4.127897 5.200022 6.175454 21 O 1.353239 2.363428 3.693060 4.200884 5.282596 22 C 2.396100 3.686858 4.886130 5.107426 6.161913 23 H 3.260776 4.378294 5.697600 6.072815 7.143296 24 H 2.722605 4.056886 5.113981 5.164045 6.171712 25 H 2.722619 4.056494 5.114418 5.165377 6.173443 26 H 2.140136 3.417136 3.908889 3.445524 4.327054 27 H 4.009200 4.824170 4.581531 3.449401 3.782317 28 H 6.812830 7.028946 6.078560 4.713326 4.123167 29 H 6.178483 6.737294 6.113829 4.777973 4.572860 30 H 6.342802 6.792233 6.071945 4.731234 4.420046 11 12 13 14 15 11 O 0.000000 12 C 1.430461 0.000000 13 H 2.015178 1.089392 0.000000 14 H 2.089839 1.096197 1.787152 0.000000 15 H 2.089880 1.096204 1.787093 1.796839 0.000000 16 O 2.507117 3.935048 4.307469 4.465421 4.466817 17 C 3.929014 5.345144 5.609788 5.877063 5.880603 18 H 4.160866 5.493865 5.545174 6.094519 6.098388 19 H 4.493568 5.900296 6.223569 6.516142 6.268051 20 H 4.489896 5.895327 6.219029 6.258671 6.514572 21 O 4.697372 6.018341 6.705557 6.311764 6.314045 22 C 6.007624 7.261580 8.022746 7.476937 7.479768 23 H 6.709711 8.034453 8.713182 8.301722 8.304032 24 H 6.293792 7.471157 8.285469 7.738547 7.530157 25 H 6.293924 7.471165 8.284783 7.527260 7.742013 26 H 5.243620 6.147516 7.118621 6.168019 6.171753 27 H 5.827704 6.224414 7.306614 6.012282 6.015118 28 H 6.848753 6.459900 7.459649 5.946817 6.023839 29 H 7.141911 7.099789 8.166536 6.622022 6.804881 30 H 7.024198 6.888023 7.934900 6.623917 6.334157 16 17 18 19 20 16 O 0.000000 17 C 1.450194 0.000000 18 H 2.008575 1.089089 0.000000 19 H 2.095535 1.089612 1.793082 0.000000 20 H 2.095795 1.089574 1.793103 1.792151 0.000000 21 O 2.819161 2.707876 3.796088 2.510735 2.510924 22 C 4.249344 4.012449 5.079782 3.660085 3.659456 23 H 4.666624 4.082323 5.067123 3.631211 3.634011 24 H 4.750546 4.647977 5.710541 4.127256 4.498722 25 H 4.749524 4.643430 5.705314 4.495712 4.119670 26 H 4.582203 5.123132 6.177263 5.002547 4.996900 27 H 6.133017 7.030381 7.997185 7.019038 7.012727 28 H 8.257475 9.493685 10.263838 9.675385 9.621437 29 H 8.033963 9.094819 9.985845 9.210185 9.070913 30 H 8.066068 9.180615 10.034180 9.161917 9.358516 21 22 23 24 25 21 O 0.000000 22 C 1.430226 0.000000 23 H 2.016603 1.089624 0.000000 24 H 2.090000 1.096253 1.785788 0.000000 25 H 2.090021 1.096200 1.785973 1.797880 0.000000 26 H 2.702643 2.523521 3.607980 2.329598 2.331014 27 H 4.950739 4.879397 5.955497 4.539129 4.542558 28 H 8.025691 8.267931 9.357061 7.987205 7.933518 29 H 7.222788 7.195369 8.263975 6.900628 6.726006 30 H 7.439035 7.502637 8.574706 7.013677 7.281658 26 27 28 29 30 26 H 0.000000 27 H 2.364605 0.000000 28 H 5.764816 3.542266 0.000000 29 H 4.699010 2.383630 1.792146 0.000000 30 H 5.017414 2.771000 1.791113 1.802413 0.000000 Stoichiometry C11H15O4(1+) Framework group C1[X(C11H15O4)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.950417 -0.763864 0.021535 2 8 0 -3.621206 -0.179677 -0.021398 3 6 0 -2.587236 -0.974147 -0.009601 4 6 0 -1.284461 -0.486498 -0.005435 5 6 0 -0.220233 -1.433658 -0.004193 6 6 0 1.095820 -1.016791 -0.000127 7 6 0 1.385326 0.387784 0.001634 8 6 0 0.300693 1.343875 0.000461 9 6 0 -1.005457 0.910149 -0.002636 10 1 0 -1.828369 1.612274 -0.003046 11 8 0 0.706740 2.622023 0.002675 12 6 0 -0.283898 3.653936 -0.000594 13 1 0 0.273318 4.590036 -0.000561 14 1 0 -0.907478 3.594918 -0.900212 15 1 0 -0.911149 3.597161 0.896622 16 8 0 2.572850 0.947728 0.005158 17 6 0 3.857193 0.274301 0.000510 18 1 0 4.576206 1.092307 -0.000587 19 1 0 3.968556 -0.336914 0.895646 20 1 0 3.963532 -0.334996 -0.896497 21 8 0 2.168149 -1.842233 0.003268 22 6 0 1.949525 -3.255649 0.000818 23 1 0 2.942520 -3.704232 0.004515 24 1 0 1.401832 -3.568967 0.897276 25 1 0 1.409006 -3.567033 -0.900589 26 1 0 -0.455409 -2.491184 -0.006089 27 1 0 -2.778265 -2.048818 -0.008057 28 1 0 -5.629853 0.037042 -0.263562 29 1 0 -5.017268 -1.593078 -0.686921 30 1 0 -5.160559 -1.097884 1.040198 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7535938 0.4080107 0.2665198 Standard basis: 6-31G(d) (6D, 7F) There are 255 symmetry adapted cartesian basis functions of A symmetry. There are 255 symmetry adapted basis functions of A symmetry. 255 basis functions, 480 primitive gaussians, 255 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1016.2099614563 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 255 RedAO= T EigKep= 3.63D-04 NBF= 255 NBsUse= 255 1.00D-06 EigRej= -1.00D+00 NBFU= 255 Initial guess from the checkpoint file: "/scratch/webmo-13362/537551/Gau-24135.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000043 0.000009 -0.000117 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -728.804883356 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000123286 0.000026951 -0.000156482 2 8 0.000219732 -0.000117831 0.000283725 3 6 -0.000131355 0.000056913 0.000098855 4 6 0.000053037 -0.000005417 0.000076731 5 6 -0.000004646 0.000010055 -0.000000231 6 6 -0.000019018 -0.000032238 0.000005569 7 6 0.000001558 0.000000030 -0.000017908 8 6 0.000022945 -0.000009683 0.000014736 9 6 0.000010456 -0.000024914 -0.000024434 10 1 0.000003106 0.000013683 0.000005205 11 8 -0.000011495 0.000012765 -0.000000499 12 6 0.000011802 -0.000011675 0.000006385 13 1 -0.000000003 -0.000002687 0.000000084 14 1 -0.000006197 0.000002542 0.000004570 15 1 0.000003433 0.000001589 -0.000005098 16 8 -0.000006320 0.000049742 0.000015824 17 6 -0.000000812 -0.000069696 -0.000002055 18 1 -0.000001373 0.000001516 -0.000000327 19 1 0.000003642 0.000015952 0.000009160 20 1 -0.000004702 0.000014586 -0.000005291 21 8 0.000021627 0.000032736 -0.000000264 22 6 -0.000010820 -0.000056694 0.000005146 23 1 0.000001107 0.000018031 -0.000000073 24 1 -0.000001722 0.000013234 0.000002731 25 1 0.000003887 0.000014549 -0.000004583 26 1 0.000000630 -0.000002381 0.000002433 27 1 0.000001214 0.000021987 0.000003336 28 1 -0.000026568 0.000060396 -0.000154560 29 1 0.000041133 0.000044603 -0.000114651 30 1 -0.000050989 -0.000078645 -0.000048035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283725 RMS 0.000057507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000474182 RMS 0.000061828 Search for a local minimum. Step number 3 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.49D-05 DEPred=-1.59D-05 R= 9.36D-01 TightC=F SS= 1.41D+00 RLast= 2.02D-02 DXNew= 6.5178D-01 6.0455D-02 Trust test= 9.36D-01 RLast= 2.02D-02 DXMaxT set to 3.88D-01 ITU= 1 1 0 Eigenvalues --- 0.00831 0.01028 0.01286 0.01292 0.01607 Eigenvalues --- 0.01793 0.01871 0.01954 0.01983 0.02075 Eigenvalues --- 0.02086 0.02124 0.02176 0.02196 0.02310 Eigenvalues --- 0.02450 0.02469 0.02842 0.02923 0.10069 Eigenvalues --- 0.10079 0.10091 0.10197 0.10652 0.10679 Eigenvalues --- 0.10692 0.10797 0.15758 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17807 0.22144 0.23468 0.23484 Eigenvalues --- 0.24997 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.26109 0.30550 Eigenvalues --- 0.30875 0.32096 0.34089 0.34103 0.34106 Eigenvalues --- 0.34106 0.34635 0.34855 0.34859 0.34860 Eigenvalues --- 0.34884 0.34918 0.35593 0.35783 0.37236 Eigenvalues --- 0.38220 0.38985 0.40912 0.40951 0.40966 Eigenvalues --- 0.41330 0.43508 0.46840 0.47410 0.49460 Eigenvalues --- 0.54346 0.56954 0.63707 0.66202 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.54024641D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.62291 -0.62291 Iteration 1 RMS(Cart)= 0.00335495 RMS(Int)= 0.00001692 Iteration 2 RMS(Cart)= 0.00001754 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74493 0.00047 -0.00179 0.00265 0.00086 2.74579 R2 2.05656 0.00008 0.00190 -0.00130 0.00060 2.05716 R3 2.06489 0.00010 0.00131 -0.00077 0.00055 2.06544 R4 2.06439 0.00008 0.00118 -0.00072 0.00046 2.06485 R5 2.46420 0.00004 -0.00049 0.00045 -0.00004 2.46416 R6 2.62872 0.00009 -0.00009 0.00026 0.00017 2.62889 R7 2.06267 -0.00000 0.00008 -0.00007 0.00002 2.06269 R8 2.69224 0.00001 -0.00004 0.00005 0.00001 2.69225 R9 2.69143 -0.00001 -0.00008 0.00003 -0.00005 2.69139 R10 2.60878 0.00001 0.00001 0.00002 0.00003 2.60880 R11 2.04726 -0.00000 -0.00000 -0.00000 -0.00000 2.04725 R12 2.71006 -0.00001 -0.00001 -0.00000 -0.00002 2.71004 R13 2.55725 0.00001 0.00003 0.00000 0.00003 2.55728 R14 2.73230 -0.00002 -0.00000 -0.00004 -0.00005 2.73225 R15 2.48106 0.00002 0.00001 0.00001 0.00003 2.48109 R16 2.60080 0.00002 0.00001 0.00002 0.00003 2.60083 R17 2.53431 0.00001 0.00001 0.00000 0.00001 2.53432 R18 2.04419 -0.00001 0.00001 -0.00002 -0.00001 2.04418 R19 2.70318 -0.00001 -0.00001 -0.00001 -0.00003 2.70315 R20 2.05865 0.00000 0.00000 -0.00000 0.00000 2.05865 R21 2.07151 0.00000 0.00000 0.00000 0.00000 2.07152 R22 2.07153 0.00000 -0.00000 0.00000 0.00000 2.07153 R23 2.74047 -0.00000 -0.00000 -0.00000 -0.00001 2.74046 R24 2.05808 0.00000 0.00000 -0.00000 0.00000 2.05808 R25 2.05907 -0.00001 -0.00002 -0.00002 -0.00004 2.05903 R26 2.05900 0.00001 0.00002 0.00002 0.00003 2.05903 R27 2.70274 -0.00001 -0.00002 -0.00001 -0.00002 2.70271 R28 2.05909 0.00000 -0.00000 0.00000 0.00000 2.05909 R29 2.07162 -0.00001 -0.00013 0.00007 -0.00006 2.07156 R30 2.07152 0.00001 0.00014 -0.00007 0.00007 2.07159 A1 1.84168 0.00018 -0.00296 0.00345 0.00048 1.84216 A2 1.91987 0.00010 -0.00191 0.00217 0.00025 1.92012 A3 1.90346 -0.00001 -0.00227 0.00179 -0.00049 1.90296 A4 1.92883 -0.00013 0.00163 -0.00208 -0.00046 1.92837 A5 1.92752 -0.00009 0.00260 -0.00266 -0.00007 1.92745 A6 1.93990 -0.00004 0.00258 -0.00228 0.00029 1.94019 A7 2.07179 0.00033 -0.00125 0.00229 0.00104 2.07282 A8 2.12827 0.00010 -0.00042 0.00079 0.00037 2.12865 A9 2.05002 -0.00005 0.00036 -0.00050 -0.00014 2.04988 A10 2.10488 -0.00006 0.00006 -0.00030 -0.00024 2.10464 A11 2.05616 0.00001 -0.00007 0.00010 0.00003 2.05619 A12 2.12614 0.00000 0.00000 0.00001 0.00001 2.12615 A13 2.10088 -0.00001 0.00007 -0.00011 -0.00004 2.10085 A14 2.10757 0.00001 -0.00006 0.00008 0.00003 2.10760 A15 2.07923 -0.00000 0.00004 -0.00004 0.00001 2.07924 A16 2.09638 -0.00001 0.00001 -0.00004 -0.00003 2.09635 A17 2.08082 -0.00000 0.00003 -0.00003 0.00000 2.08083 A18 2.17881 -0.00001 -0.00002 -0.00001 -0.00003 2.17878 A19 2.02355 0.00001 -0.00001 0.00004 0.00003 2.02358 A20 2.09002 -0.00001 -0.00002 -0.00001 -0.00003 2.08999 A21 2.21467 0.00002 -0.00004 0.00013 0.00009 2.21476 A22 1.97849 -0.00002 0.00007 -0.00012 -0.00005 1.97844 A23 2.09849 0.00001 0.00001 0.00003 0.00004 2.09853 A24 1.98569 -0.00001 0.00007 -0.00010 -0.00003 1.98565 A25 2.19901 0.00000 -0.00008 0.00007 -0.00000 2.19900 A26 2.08858 0.00000 -0.00003 0.00004 0.00000 2.08858 A27 2.07998 0.00000 -0.00001 0.00002 0.00001 2.07999 A28 2.11462 -0.00000 0.00004 -0.00006 -0.00001 2.11461 A29 2.06899 0.00001 -0.00000 0.00004 0.00004 2.06903 A30 1.83968 -0.00000 0.00003 -0.00003 0.00000 1.83968 A31 1.93584 0.00001 -0.00005 0.00008 0.00003 1.93587 A32 1.93589 -0.00000 0.00006 -0.00007 -0.00001 1.93588 A33 1.91480 -0.00000 -0.00001 -0.00002 -0.00003 1.91477 A34 1.91469 0.00000 -0.00002 0.00002 0.00001 1.91470 A35 1.92134 -0.00000 -0.00002 0.00001 -0.00000 1.92134 A36 2.21804 0.00002 -0.00002 0.00009 0.00007 2.21811 A37 1.80895 -0.00000 0.00003 -0.00005 -0.00002 1.80893 A38 1.92663 0.00003 -0.00032 0.00044 0.00012 1.92674 A39 1.92704 -0.00002 0.00031 -0.00040 -0.00009 1.92695 A40 1.93336 -0.00000 0.00000 0.00002 0.00002 1.93338 A41 1.93345 -0.00000 -0.00001 -0.00003 -0.00003 1.93341 A42 1.93121 -0.00000 -0.00000 0.00001 0.00000 1.93122 A43 2.07336 -0.00000 0.00001 -0.00001 -0.00001 2.07335 A44 1.84163 0.00000 -0.00001 0.00001 0.00001 1.84164 A45 1.93630 0.00001 -0.00041 0.00039 -0.00002 1.93628 A46 1.93639 -0.00000 0.00044 -0.00040 0.00004 1.93643 A47 1.91225 0.00001 0.00039 -0.00022 0.00017 1.91243 A48 1.91262 -0.00001 -0.00041 0.00022 -0.00019 1.91243 A49 1.92293 -0.00000 -0.00001 0.00000 -0.00001 1.92292 D1 -2.88409 0.00007 0.00587 0.00285 0.00872 -2.87537 D2 -0.80336 0.00007 0.00509 0.00349 0.00858 -0.79478 D3 1.32834 0.00009 0.00560 0.00319 0.00879 1.33713 D4 -3.10504 0.00004 0.00143 0.00014 0.00157 -3.10347 D5 0.04177 0.00005 0.00110 0.00093 0.00203 0.04380 D6 -3.13221 0.00002 0.00076 0.00026 0.00102 -3.13119 D7 0.00925 0.00002 0.00099 0.00006 0.00105 0.01030 D8 0.00401 0.00001 0.00110 -0.00055 0.00055 0.00456 D9 -3.13772 0.00001 0.00133 -0.00075 0.00058 -3.13714 D10 3.14157 -0.00001 -0.00012 -0.00016 -0.00028 3.14129 D11 -0.00044 0.00000 -0.00020 0.00020 -0.00000 -0.00044 D12 0.00012 -0.00001 -0.00035 0.00003 -0.00032 -0.00020 D13 3.14129 0.00000 -0.00043 0.00039 -0.00004 3.14125 D14 -3.14076 0.00000 -0.00043 0.00046 0.00003 -3.14073 D15 0.00077 -0.00000 -0.00072 0.00051 -0.00021 0.00057 D16 0.00069 0.00000 -0.00019 0.00026 0.00007 0.00076 D17 -3.14096 -0.00000 -0.00048 0.00031 -0.00017 -3.14113 D18 -0.00098 0.00000 0.00053 -0.00030 0.00023 -0.00075 D19 3.13985 0.00001 0.00019 0.00053 0.00073 3.14057 D20 3.14104 -0.00000 0.00061 -0.00066 -0.00005 3.14099 D21 -0.00132 0.00001 0.00028 0.00017 0.00045 -0.00088 D22 0.00105 0.00000 -0.00019 0.00028 0.00009 0.00114 D23 -3.14134 -0.00000 -0.00019 -0.00001 -0.00020 -3.14154 D24 -3.13984 -0.00001 0.00012 -0.00048 -0.00036 -3.14020 D25 0.00095 -0.00001 0.00011 -0.00076 -0.00065 0.00030 D26 0.00149 -0.00002 -0.00003 -0.00065 -0.00069 0.00080 D27 -3.14085 -0.00000 -0.00036 0.00015 -0.00021 -3.14105 D28 -0.00025 -0.00001 -0.00035 0.00001 -0.00034 -0.00059 D29 3.14131 -0.00001 -0.00047 -0.00005 -0.00052 3.14079 D30 -3.14115 -0.00000 -0.00034 0.00026 -0.00008 -3.14124 D31 0.00041 -0.00000 -0.00046 0.00020 -0.00026 0.00015 D32 0.00653 -0.00001 -0.00005 -0.00040 -0.00045 0.00607 D33 -3.13582 -0.00002 -0.00006 -0.00067 -0.00072 -3.13654 D34 -0.00061 0.00000 0.00053 -0.00028 0.00025 -0.00035 D35 3.14105 0.00001 0.00082 -0.00033 0.00049 3.14154 D36 3.14102 0.00001 0.00067 -0.00021 0.00046 3.14147 D37 -0.00051 0.00001 0.00096 -0.00026 0.00070 0.00019 D38 3.13971 0.00001 0.00045 0.00004 0.00049 3.14020 D39 -0.00192 0.00001 0.00032 -0.00002 0.00030 -0.00162 D40 -3.13913 -0.00001 -0.00060 -0.00026 -0.00086 -3.13999 D41 -1.06790 -0.00001 -0.00062 -0.00026 -0.00087 -1.06877 D42 1.07292 -0.00001 -0.00063 -0.00023 -0.00087 1.07205 D43 3.13555 -0.00000 0.00133 -0.00068 0.00066 3.13620 D44 -1.07665 0.00001 0.00120 -0.00047 0.00072 -1.07593 D45 1.06427 0.00001 0.00118 -0.00043 0.00075 1.06502 D46 -3.14140 -0.00002 -0.00012 -0.00038 -0.00051 3.14128 D47 -1.07181 0.00000 0.00013 -0.00044 -0.00031 -1.07211 D48 1.07171 0.00000 0.00014 -0.00044 -0.00030 1.07141 Item Value Threshold Converged? Maximum Force 0.000474 0.000450 NO RMS Force 0.000062 0.000300 YES Maximum Displacement 0.021647 0.001800 NO RMS Displacement 0.003357 0.001200 NO Predicted change in Energy=-1.770325D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003905 -0.001958 0.000230 2 8 0 0.002871 0.007727 1.453192 3 6 0 1.148813 0.001167 2.075391 4 6 0 1.232891 -0.035295 3.463518 5 6 0 2.530643 -0.026478 4.051284 6 6 0 2.684762 -0.060783 5.422744 7 6 0 1.519383 -0.104767 6.257355 8 6 0 0.205219 -0.113994 5.654566 9 6 0 0.070529 -0.080051 4.285292 10 1 0 -0.905313 -0.086438 3.818559 11 8 0 -0.797298 -0.157303 6.544308 12 6 0 -2.142600 -0.168515 6.058290 13 1 0 -2.771215 -0.203236 6.947342 14 1 0 -2.359981 0.741541 5.487154 15 1 0 -2.327912 -1.054388 5.439779 16 8 0 1.490446 -0.140768 7.569479 17 6 0 2.627367 -0.137173 8.469730 18 1 0 2.172147 -0.169198 9.458601 19 1 0 3.247879 -1.016827 8.301252 20 1 0 3.210276 0.774468 8.341919 21 8 0 3.874686 -0.056699 6.067230 22 6 0 5.076908 -0.013034 5.293754 23 1 0 5.890326 -0.017805 6.018744 24 1 0 5.157754 -0.893172 4.645278 25 1 0 5.124378 0.903719 4.694549 26 1 0 3.401098 0.007502 3.407216 27 1 0 2.053075 0.031013 1.464775 28 1 0 -1.014447 0.281509 -0.288755 29 1 0 0.720513 0.721696 -0.382067 30 1 0 0.224179 -1.011386 -0.350430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.453011 0.000000 3 C 2.373829 1.303978 0.000000 4 C 3.677655 2.357161 1.391149 0.000000 5 C 4.778659 3.625036 2.411301 1.424678 0.000000 6 C 6.052772 4.791093 3.683442 2.438677 1.380519 7 C 6.440699 5.039092 4.199687 2.809347 2.428071 8 C 5.659311 4.208004 3.703259 2.421362 2.825911 9 C 4.286420 2.834267 2.460276 1.424220 2.471800 10 H 3.924196 2.535473 2.695505 2.168084 3.444351 11 O 6.593828 5.156255 4.876852 3.691588 4.160226 12 C 6.426652 5.083407 5.169689 4.259640 5.087971 13 H 7.480701 6.158387 6.256541 5.310188 6.043848 14 H 6.017493 4.732272 4.949739 4.196106 5.154588 15 H 6.008104 4.738513 4.951860 4.198032 5.156557 16 O 7.716599 6.296340 5.506529 4.115383 3.670528 17 C 8.869854 7.492715 6.564513 5.197798 4.420891 18 H 9.706903 8.296001 7.455738 6.069691 5.421067 19 H 8.972794 7.646941 6.648589 5.331721 4.422380 20 H 8.973159 7.637401 6.642063 5.325840 4.417349 21 O 7.201039 6.023658 4.834099 3.709293 2.423098 22 C 7.337315 6.363663 5.078188 4.257549 2.833263 23 H 8.424057 7.450305 6.167037 5.312362 3.893385 24 H 7.000962 6.129752 4.845181 4.187728 2.829435 25 H 7.011146 6.126910 4.845586 4.188180 2.829578 26 H 4.816813 3.919969 2.616598 2.169360 1.083360 27 H 2.525301 2.050369 1.091527 2.161498 2.630857 28 H 1.088605 2.035749 3.216749 4.385254 5.612349 29 H 1.092981 2.095934 2.596479 3.952732 4.846745 30 H 1.092671 2.083416 2.786542 4.064044 5.066054 6 7 8 9 10 6 C 0.000000 7 C 1.434092 0.000000 8 C 2.490925 1.445845 0.000000 9 C 2.851032 2.447207 1.376301 0.000000 10 H 3.932265 3.439072 2.145918 1.081734 0.000000 11 O 3.659503 2.334975 1.341103 2.421207 2.728809 12 C 4.870210 3.667943 2.382901 2.837127 2.560080 13 H 5.666778 4.346839 3.246289 3.895792 3.644793 14 H 5.108552 4.044615 2.709283 2.833172 2.363433 15 H 5.110229 4.046219 2.710576 2.834553 2.364121 16 O 2.457898 1.312937 2.306387 3.578510 4.451069 17 C 3.048484 2.474526 3.713824 4.904101 5.840873 18 H 4.069726 3.267755 4.282819 5.584610 6.425550 19 H 3.084952 2.827908 4.132534 5.205866 6.181356 20 H 3.081460 2.824461 4.128148 5.200427 6.175761 21 O 1.353255 2.363453 3.693043 4.200888 5.282594 22 C 2.396098 3.686859 4.886076 5.107379 6.161864 23 H 3.260783 4.378315 5.697572 6.072790 7.143266 24 H 2.722686 4.056861 5.114039 5.164361 6.172121 25 H 2.722546 4.056525 5.114245 5.164947 6.172920 26 H 2.140129 3.417126 3.908834 3.445486 4.327032 27 H 4.009111 4.824116 4.581479 3.449368 3.782348 28 H 6.813408 7.030012 6.080055 4.714850 4.125206 29 H 6.177894 6.738187 6.115950 4.780117 4.576205 30 H 6.347255 6.794287 6.071708 4.730847 4.417210 11 12 13 14 15 11 O 0.000000 12 C 1.430447 0.000000 13 H 2.015166 1.089392 0.000000 14 H 2.089850 1.096199 1.787138 0.000000 15 H 2.089863 1.096206 1.787099 1.796839 0.000000 16 O 2.506994 3.934906 4.307285 4.465460 4.466562 17 C 3.928865 5.344961 5.609520 5.877204 5.880193 18 H 4.160630 5.493556 5.544764 6.094425 6.097952 19 H 4.493227 5.899811 6.222901 6.516064 6.267287 20 H 4.490016 5.895546 6.219243 6.259275 6.514496 21 O 4.697356 6.018331 6.705525 6.312270 6.313580 22 C 6.007578 7.261542 8.022691 7.477574 7.479111 23 H 6.709694 8.034437 8.713149 8.302214 8.303562 24 H 6.293684 7.471071 8.285171 7.739340 7.529437 25 H 6.293935 7.471174 8.284975 7.527958 7.741199 26 H 5.243571 6.147500 7.118592 6.168872 6.170938 27 H 5.827671 6.224458 7.306654 6.013273 6.014299 28 H 6.850582 6.462216 7.462058 5.948380 6.027098 29 H 7.145003 7.104090 8.171163 6.628544 6.807441 30 H 7.022128 6.883587 7.929878 6.620274 6.327838 16 17 18 19 20 16 O 0.000000 17 C 1.450191 0.000000 18 H 2.008558 1.089090 0.000000 19 H 2.095600 1.089592 1.793078 0.000000 20 H 2.095743 1.089591 1.793097 1.792151 0.000000 21 O 2.819295 2.708189 3.796405 2.511092 2.511273 22 C 4.249465 4.012791 5.080155 3.660327 3.660026 23 H 4.666781 4.082706 5.067582 3.631861 3.634214 24 H 4.750391 4.647669 5.710172 4.126628 4.498761 25 H 4.749910 4.644407 5.706401 4.496449 4.121141 26 H 4.582250 5.123342 6.177443 5.002431 4.997594 27 H 6.132983 7.030469 7.997220 7.018757 7.013342 28 H 8.258611 9.494691 10.264915 9.676845 9.621842 29 H 8.035156 9.095496 9.986976 9.209238 9.072466 30 H 8.067612 9.183397 10.035982 9.164845 9.362851 21 22 23 24 25 21 O 0.000000 22 C 1.430214 0.000000 23 H 2.016598 1.089625 0.000000 24 H 2.089952 1.096221 1.785871 0.000000 25 H 2.090069 1.096237 1.785883 1.797876 0.000000 26 H 2.702607 2.523448 3.607905 2.330205 2.330263 27 H 4.950612 4.879200 5.955294 4.539687 4.541581 28 H 8.025993 8.267755 9.356818 7.988782 7.931307 29 H 7.221367 7.192562 8.261006 6.897182 6.723034 30 H 7.444729 7.510159 8.582470 7.022196 7.289127 26 27 28 29 30 26 H 0.000000 27 H 2.364487 0.000000 28 H 5.764748 3.542218 0.000000 29 H 4.696198 2.379830 1.792361 0.000000 30 H 5.025022 2.779644 1.791529 1.803032 0.000000 Stoichiometry C11H15O4(1+) Framework group C1[X(C11H15O4)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.951521 -0.763168 0.022236 2 8 0 -3.621475 -0.179909 -0.022786 3 6 0 -2.587291 -0.974040 -0.009546 4 6 0 -1.284396 -0.486450 -0.005384 5 6 0 -0.220206 -1.433659 -0.003775 6 6 0 1.095890 -1.016876 -0.000025 7 6 0 1.385492 0.387670 0.001319 8 6 0 0.300913 1.343785 0.000173 9 6 0 -1.005286 0.910151 -0.002897 10 1 0 -1.828130 1.612345 -0.003745 11 8 0 0.707050 2.621909 0.002605 12 6 0 -0.283469 3.653918 -0.000001 13 1 0 0.273844 4.589961 0.001001 14 1 0 -0.906838 3.595796 -0.899826 15 1 0 -0.910951 3.596405 0.897009 16 8 0 2.573020 0.947642 0.004718 17 6 0 3.857420 0.274327 0.000848 18 1 0 4.576349 1.092409 0.000028 19 1 0 3.968442 -0.336839 0.896036 20 1 0 3.964245 -0.334988 -0.896109 21 8 0 2.168154 -1.842430 0.002871 22 6 0 1.949382 -3.255812 0.001056 23 1 0 2.942333 -3.704504 0.003653 24 1 0 1.402593 -3.568784 0.898146 25 1 0 1.407892 -3.567456 -0.899722 26 1 0 -0.455421 -2.491175 -0.005401 27 1 0 -2.778146 -2.048749 -0.007210 28 1 0 -5.630292 0.034938 -0.273328 29 1 0 -5.016959 -1.599900 -0.677911 30 1 0 -5.164513 -1.086235 1.044093 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7535973 0.4079291 0.2664861 Standard basis: 6-31G(d) (6D, 7F) There are 255 symmetry adapted cartesian basis functions of A symmetry. There are 255 symmetry adapted basis functions of A symmetry. 255 basis functions, 480 primitive gaussians, 255 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1016.1680281551 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 255 RedAO= T EigKep= 3.63D-04 NBF= 255 NBsUse= 255 1.00D-06 EigRej= -1.00D+00 NBFU= 255 Initial guess from the checkpoint file: "/scratch/webmo-13362/537551/Gau-24135.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000043 0.000005 0.000037 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -728.804886353 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000082442 0.000073450 -0.000109544 2 8 0.000111531 -0.000139274 0.000122582 3 6 -0.000074274 0.000094656 -0.000003731 4 6 0.000008210 -0.000021946 0.000024981 5 6 -0.000008518 0.000008862 -0.000015331 6 6 -0.000015801 0.000011028 0.000009865 7 6 0.000004413 -0.000032990 -0.000018711 8 6 0.000012021 -0.000024802 0.000004918 9 6 0.000004727 0.000005483 -0.000008865 10 1 -0.000002827 -0.000000646 0.000001780 11 8 -0.000013961 0.000023119 0.000000753 12 6 0.000009340 -0.000009176 0.000002658 13 1 -0.000000345 -0.000001837 0.000000046 14 1 -0.000002653 0.000001714 0.000001976 15 1 0.000000638 0.000001103 -0.000003297 16 8 0.000002115 0.000043858 0.000018563 17 6 -0.000004431 -0.000028660 -0.000013403 18 1 0.000001181 -0.000000985 0.000000294 19 1 0.000006569 0.000001768 -0.000000194 20 1 -0.000002447 0.000004483 -0.000001954 21 8 0.000006333 0.000015625 0.000005046 22 6 -0.000006066 -0.000004017 0.000004828 23 1 0.000000955 -0.000001513 -0.000000270 24 1 0.000007071 -0.000002788 -0.000005844 25 1 -0.000005508 -0.000002683 0.000004432 26 1 0.000000762 -0.000003670 0.000000524 27 1 0.000004370 0.000016432 0.000000356 28 1 0.000145297 -0.000008012 -0.000017434 29 1 -0.000040582 -0.000112818 -0.000019065 30 1 -0.000065678 0.000094236 0.000014040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145297 RMS 0.000040100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132416 RMS 0.000029840 Search for a local minimum. Step number 4 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.00D-06 DEPred=-1.77D-06 R= 1.69D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-02 DXNew= 6.5178D-01 4.7349D-02 Trust test= 1.69D+00 RLast= 1.58D-02 DXMaxT set to 3.88D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00146 0.01028 0.01287 0.01296 0.01608 Eigenvalues --- 0.01796 0.01877 0.01963 0.01984 0.02075 Eigenvalues --- 0.02091 0.02142 0.02189 0.02204 0.02313 Eigenvalues --- 0.02457 0.02467 0.02810 0.02878 0.10069 Eigenvalues --- 0.10079 0.10092 0.10241 0.10665 0.10676 Eigenvalues --- 0.10692 0.10798 0.15832 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16082 0.17584 0.22296 0.23470 0.23486 Eigenvalues --- 0.24894 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.26992 0.30549 Eigenvalues --- 0.30924 0.34069 0.34103 0.34106 0.34106 Eigenvalues --- 0.34634 0.34855 0.34856 0.34859 0.34884 Eigenvalues --- 0.34918 0.35593 0.35783 0.37236 0.38213 Eigenvalues --- 0.38936 0.39606 0.40911 0.40937 0.40951 Eigenvalues --- 0.41332 0.46382 0.46844 0.49426 0.53117 Eigenvalues --- 0.54369 0.56956 0.63721 0.67838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.59498955D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.89999 -0.10001 Iteration 1 RMS(Cart)= 0.02102142 RMS(Int)= 0.00068200 Iteration 2 RMS(Cart)= 0.00071406 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74579 0.00013 0.00143 0.00095 0.00238 2.74817 R2 2.05716 -0.00013 0.00152 -0.00007 0.00145 2.05861 R3 2.06544 -0.00009 0.00130 -0.00013 0.00117 2.06660 R4 2.06485 -0.00011 0.00110 -0.00041 0.00069 2.06554 R5 2.46416 -0.00006 -0.00016 -0.00061 -0.00077 2.46340 R6 2.62889 0.00001 0.00033 0.00021 0.00054 2.62943 R7 2.06269 0.00000 0.00004 0.00010 0.00015 2.06283 R8 2.69225 -0.00001 0.00001 -0.00011 -0.00010 2.69215 R9 2.69139 -0.00000 -0.00011 -0.00010 -0.00021 2.69117 R10 2.60880 0.00000 0.00006 0.00006 0.00011 2.60892 R11 2.04725 0.00000 -0.00001 -0.00000 -0.00001 2.04724 R12 2.71004 -0.00002 -0.00004 -0.00018 -0.00022 2.70982 R13 2.55728 0.00001 0.00007 0.00009 0.00015 2.55744 R14 2.73225 -0.00001 -0.00009 -0.00010 -0.00019 2.73206 R15 2.48109 0.00000 0.00006 0.00005 0.00011 2.48120 R16 2.60083 0.00001 0.00007 0.00008 0.00015 2.60098 R17 2.53432 0.00001 0.00002 0.00005 0.00007 2.53439 R18 2.04418 0.00000 -0.00002 0.00001 -0.00001 2.04417 R19 2.70315 -0.00001 -0.00006 -0.00009 -0.00015 2.70301 R20 2.05865 0.00000 0.00000 0.00001 0.00001 2.05866 R21 2.07152 0.00000 0.00001 0.00002 0.00002 2.07154 R22 2.07153 0.00000 0.00001 0.00001 0.00002 2.07155 R23 2.74046 -0.00001 -0.00001 -0.00009 -0.00010 2.74037 R24 2.05808 -0.00000 0.00000 0.00000 0.00000 2.05808 R25 2.05903 0.00000 -0.00008 -0.00002 -0.00010 2.05893 R26 2.05903 0.00000 0.00007 0.00006 0.00013 2.05916 R27 2.70271 -0.00001 -0.00005 -0.00008 -0.00013 2.70259 R28 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 R29 2.07156 0.00001 -0.00014 -0.00007 -0.00022 2.07134 R30 2.07159 -0.00000 0.00016 0.00010 0.00026 2.07184 A1 1.84216 0.00007 0.00049 0.00038 0.00087 1.84303 A2 1.92012 0.00007 0.00019 0.00075 0.00094 1.92106 A3 1.90296 -0.00000 -0.00135 -0.00183 -0.00318 1.89978 A4 1.92837 -0.00004 -0.00066 -0.00024 -0.00090 1.92748 A5 1.92745 -0.00005 0.00027 0.00029 0.00057 1.92801 A6 1.94019 -0.00005 0.00100 0.00061 0.00161 1.94181 A7 2.07282 0.00010 0.00187 0.00162 0.00349 2.07631 A8 2.12865 0.00001 0.00068 0.00020 0.00088 2.12953 A9 2.04988 -0.00000 -0.00022 0.00008 -0.00015 2.04974 A10 2.10464 -0.00001 -0.00046 -0.00028 -0.00074 2.10390 A11 2.05619 -0.00001 0.00004 -0.00011 -0.00007 2.05612 A12 2.12615 0.00000 0.00002 0.00006 0.00008 2.12623 A13 2.10085 0.00000 -0.00006 0.00005 -0.00002 2.10083 A14 2.10760 -0.00000 0.00004 -0.00008 -0.00004 2.10756 A15 2.07924 0.00000 0.00002 0.00009 0.00010 2.07934 A16 2.09635 0.00000 -0.00006 -0.00001 -0.00007 2.09628 A17 2.08083 0.00000 0.00001 0.00007 0.00008 2.08090 A18 2.17878 0.00001 -0.00006 0.00006 0.00000 2.17878 A19 2.02358 -0.00001 0.00005 -0.00013 -0.00008 2.02350 A20 2.08999 0.00000 -0.00007 -0.00000 -0.00007 2.08991 A21 2.21476 -0.00002 0.00017 -0.00025 -0.00008 2.21468 A22 1.97844 0.00002 -0.00010 0.00025 0.00015 1.97859 A23 2.09853 -0.00000 0.00008 -0.00002 0.00005 2.09858 A24 1.98565 0.00001 -0.00006 0.00011 0.00006 1.98571 A25 2.19900 -0.00000 -0.00002 -0.00009 -0.00011 2.19889 A26 2.08858 -0.00000 0.00000 -0.00001 -0.00001 2.08858 A27 2.07999 0.00000 0.00002 0.00006 0.00008 2.08007 A28 2.11461 -0.00000 -0.00002 -0.00005 -0.00007 2.11454 A29 2.06903 -0.00000 0.00007 0.00001 0.00008 2.06911 A30 1.83968 0.00000 0.00001 0.00002 0.00003 1.83970 A31 1.93587 0.00000 0.00005 0.00004 0.00010 1.93597 A32 1.93588 0.00000 -0.00001 0.00003 0.00002 1.93590 A33 1.91477 -0.00000 -0.00005 -0.00007 -0.00012 1.91465 A34 1.91470 0.00000 0.00001 0.00001 0.00002 1.91472 A35 1.92134 -0.00000 -0.00001 -0.00004 -0.00005 1.92129 A36 2.21811 -0.00003 0.00014 -0.00041 -0.00026 2.21785 A37 1.80893 0.00000 -0.00003 0.00006 0.00002 1.80896 A38 1.92674 0.00001 0.00018 0.00013 0.00031 1.92706 A39 1.92695 -0.00001 -0.00013 -0.00014 -0.00027 1.92667 A40 1.93338 0.00000 0.00004 0.00006 0.00010 1.93348 A41 1.93341 0.00000 -0.00007 -0.00005 -0.00012 1.93329 A42 1.93122 -0.00000 0.00001 -0.00004 -0.00003 1.93118 A43 2.07335 0.00000 -0.00002 0.00004 0.00002 2.07337 A44 1.84164 0.00000 0.00001 0.00002 0.00003 1.84167 A45 1.93628 0.00001 -0.00010 0.00005 -0.00005 1.93623 A46 1.93643 -0.00001 0.00016 0.00003 0.00018 1.93661 A47 1.91243 -0.00000 0.00041 0.00036 0.00077 1.91319 A48 1.91243 0.00000 -0.00045 -0.00042 -0.00087 1.91156 A49 1.92292 -0.00000 -0.00003 -0.00003 -0.00006 1.92286 D1 -2.87537 0.00007 0.01838 0.03962 0.05800 -2.81737 D2 -0.79478 0.00010 0.01798 0.03994 0.05793 -0.73685 D3 1.33713 0.00008 0.01848 0.03999 0.05847 1.39560 D4 -3.10347 0.00004 0.00337 0.00668 0.01005 -3.09341 D5 0.04380 0.00004 0.00423 0.00717 0.01140 0.05520 D6 -3.13119 0.00001 0.00215 0.00264 0.00479 -3.12640 D7 0.01030 0.00001 0.00226 0.00244 0.00471 0.01501 D8 0.00456 0.00001 0.00127 0.00214 0.00341 0.00796 D9 -3.13714 0.00000 0.00138 0.00194 0.00332 -3.13382 D10 3.14129 -0.00000 -0.00058 -0.00066 -0.00124 3.14006 D11 -0.00044 -0.00000 -0.00004 -0.00045 -0.00049 -0.00093 D12 -0.00020 -0.00000 -0.00069 -0.00047 -0.00116 -0.00135 D13 3.14125 -0.00000 -0.00015 -0.00026 -0.00040 3.14085 D14 -3.14073 -0.00000 -0.00001 -0.00028 -0.00029 -3.14102 D15 0.00057 0.00000 -0.00053 -0.00056 -0.00109 -0.00053 D16 0.00076 -0.00000 0.00010 -0.00048 -0.00038 0.00038 D17 -3.14113 -0.00000 -0.00042 -0.00076 -0.00118 3.14087 D18 -0.00075 0.00000 0.00054 0.00100 0.00154 0.00080 D19 3.14057 0.00000 0.00148 0.00109 0.00257 -3.14004 D20 3.14099 0.00000 -0.00000 0.00079 0.00078 -3.14141 D21 -0.00088 0.00000 0.00094 0.00087 0.00181 0.00093 D22 0.00114 -0.00000 0.00015 -0.00062 -0.00047 0.00067 D23 -3.14154 0.00000 -0.00043 -0.00022 -0.00065 3.14100 D24 -3.14020 -0.00000 -0.00071 -0.00070 -0.00141 3.14157 D25 0.00030 0.00000 -0.00129 -0.00030 -0.00158 -0.00128 D26 0.00080 -0.00000 -0.00138 -0.00103 -0.00241 -0.00161 D27 -3.14105 -0.00000 -0.00047 -0.00095 -0.00141 3.14072 D28 -0.00059 0.00000 -0.00073 -0.00031 -0.00104 -0.00163 D29 3.14079 0.00000 -0.00111 -0.00003 -0.00113 3.13966 D30 -3.14124 -0.00000 -0.00022 -0.00066 -0.00089 3.14106 D31 0.00015 0.00000 -0.00060 -0.00038 -0.00098 -0.00084 D32 0.00607 -0.00002 -0.00091 -0.00253 -0.00344 0.00263 D33 -3.13654 -0.00001 -0.00146 -0.00215 -0.00360 -3.14015 D34 -0.00035 0.00000 0.00059 0.00085 0.00144 0.00109 D35 3.14154 0.00000 0.00112 0.00114 0.00226 -3.13939 D36 3.14147 -0.00000 0.00102 0.00053 0.00155 -3.14016 D37 0.00019 -0.00000 0.00155 0.00081 0.00236 0.00255 D38 3.14020 0.00000 0.00105 0.00126 0.00232 -3.14067 D39 -0.00162 0.00001 0.00065 0.00157 0.00222 0.00059 D40 -3.13999 -0.00001 -0.00182 -0.00260 -0.00442 3.13878 D41 -1.06877 -0.00001 -0.00185 -0.00264 -0.00449 -1.07326 D42 1.07205 -0.00001 -0.00183 -0.00264 -0.00447 1.06759 D43 3.13620 0.00000 0.00153 0.00287 0.00440 3.14060 D44 -1.07593 0.00001 0.00164 0.00304 0.00467 -1.07126 D45 1.06502 0.00001 0.00168 0.00297 0.00466 1.06967 D46 3.14128 -0.00000 -0.00103 -0.00054 -0.00157 3.13971 D47 -1.07211 0.00000 -0.00059 -0.00007 -0.00066 -1.07278 D48 1.07141 0.00000 -0.00058 -0.00006 -0.00065 1.07076 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.135395 0.001800 NO RMS Displacement 0.021114 0.001200 NO Predicted change in Energy=-8.061007D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005933 -0.005049 -0.001775 2 8 0 0.004741 0.016749 1.452294 3 6 0 1.149668 0.004580 2.075426 4 6 0 1.233441 -0.032833 3.463833 5 6 0 2.531045 -0.024257 4.051803 6 6 0 2.684864 -0.058017 5.423372 7 6 0 1.519484 -0.103111 6.257726 8 6 0 0.205559 -0.113412 5.654674 9 6 0 0.071049 -0.078192 4.285336 10 1 0 -0.904773 -0.083274 3.818561 11 8 0 -0.797176 -0.159088 6.544111 12 6 0 -2.142234 -0.174460 6.057756 13 1 0 -2.770918 -0.215106 6.946514 14 1 0 -2.363596 0.736675 5.489856 15 1 0 -2.323533 -1.058896 5.435993 16 8 0 1.490475 -0.139469 7.569896 17 6 0 2.627618 -0.139186 8.469792 18 1 0 2.172710 -0.174972 9.458679 19 1 0 3.248476 -1.017866 8.297878 20 1 0 3.210125 0.773241 8.345219 21 8 0 3.874668 -0.051254 6.068228 22 6 0 5.077032 -0.008125 5.295065 23 1 0 5.890218 -0.008774 6.020337 24 1 0 5.159248 -0.889912 4.649199 25 1 0 5.123631 0.907055 4.693147 26 1 0 3.401676 0.009813 3.407988 27 1 0 2.054628 0.031744 1.465584 28 1 0 -0.996160 0.343587 -0.292691 29 1 0 0.764907 0.664931 -0.392790 30 1 0 0.152531 -1.032048 -0.340733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.454271 0.000000 3 C 2.377030 1.303573 0.000000 4 C 3.680660 2.357638 1.391435 0.000000 5 C 4.782063 3.625100 2.411452 1.424625 0.000000 6 C 6.056022 4.791462 3.683678 2.438658 1.380579 7 C 6.443435 5.039939 4.199998 2.809376 2.428079 8 C 5.661438 4.209189 3.703549 2.421326 2.825779 9 C 4.288426 2.835408 2.460482 1.424107 2.471644 10 H 3.925430 2.537014 2.695731 2.168026 3.444231 11 O 6.595332 5.157576 4.877102 3.691538 4.160147 12 C 6.427316 5.084914 5.169876 4.259539 5.087823 13 H 7.481175 6.159910 6.256736 5.310102 6.043723 14 H 6.022187 4.735950 4.953516 4.199475 5.157957 15 H 6.004264 4.737904 4.948486 4.194554 5.152998 16 O 7.719294 6.297370 5.506913 4.115482 3.670563 17 C 8.872487 7.493269 6.564519 5.197563 4.420538 18 H 9.709560 8.296931 7.455956 6.069646 5.420832 19 H 8.972247 7.645540 6.645999 5.329038 4.419403 20 H 8.978923 7.639318 6.644292 5.327754 4.419340 21 O 7.204591 6.023936 4.834377 3.709351 2.423225 22 C 7.341188 6.363619 5.078427 4.257605 2.833374 23 H 8.427956 7.450270 6.167278 5.312425 3.893509 24 H 7.006685 6.132796 4.847799 4.189467 2.830847 25 H 7.013320 6.123628 4.843481 4.186667 2.828457 26 H 4.820633 3.919689 2.616733 2.169373 1.083355 27 H 2.529903 2.049986 1.091604 2.161370 2.630331 28 H 1.089371 2.038037 3.213640 4.384551 5.608129 29 H 1.093600 2.098172 2.583834 3.947144 4.832043 30 H 1.093037 2.082489 2.811887 4.079402 5.095817 6 7 8 9 10 6 C 0.000000 7 C 1.433977 0.000000 8 C 2.490687 1.445744 0.000000 9 C 2.850887 2.447224 1.376379 0.000000 10 H 3.932117 3.439031 2.145939 1.081727 0.000000 11 O 3.659353 2.334965 1.341141 2.421244 2.728726 12 C 4.869997 3.667867 2.382925 2.837140 2.560004 13 H 5.666586 4.346783 3.246322 3.895817 3.644718 14 H 5.111057 4.046378 2.711156 2.835908 2.365103 15 H 5.107441 4.044446 2.708886 2.831928 2.362373 16 O 2.457797 1.312995 2.306462 3.578667 4.451167 17 C 3.048039 2.474368 3.713748 4.904022 5.840792 18 H 4.069359 3.267717 4.282981 5.584785 6.425748 19 H 3.082492 2.826378 4.130849 5.203799 6.179581 20 H 3.082869 2.825578 4.129480 5.202056 6.177105 21 O 1.353336 2.363364 3.692865 4.200826 5.282526 22 C 2.396126 3.686717 4.885863 5.107281 6.161793 23 H 3.260842 4.378193 5.697369 6.072707 7.143198 24 H 2.722861 4.056390 5.113998 5.165371 6.173571 25 H 2.722532 4.056873 5.114032 5.163875 6.171491 26 H 2.140138 3.417075 3.908702 3.445368 4.326978 27 H 4.008658 4.823815 4.581332 3.449300 3.782563 28 H 6.810623 7.031071 6.084745 4.719657 4.134362 29 H 6.167384 6.737109 6.122950 4.787331 4.591636 30 H 6.370741 6.802289 6.065609 4.724087 4.395201 11 12 13 14 15 11 O 0.000000 12 C 1.430370 0.000000 13 H 2.015124 1.089397 0.000000 14 H 2.089861 1.096211 1.787078 0.000000 15 H 2.089819 1.096214 1.787123 1.796826 0.000000 16 O 2.507183 3.935018 4.307412 4.466325 4.466043 17 C 3.929103 5.345151 5.609842 5.878721 5.879089 18 H 4.161152 5.494089 5.545453 6.095960 6.097501 19 H 4.492271 5.898240 6.221232 6.516038 6.264132 20 H 4.491290 5.897318 6.221421 6.262651 6.514728 21 O 4.697256 6.018172 6.705374 6.314371 6.311319 22 C 6.007430 7.261347 8.022496 7.480348 7.476117 23 H 6.709558 8.034248 8.712959 8.304369 8.301200 24 H 6.293153 7.470445 8.283753 7.742459 7.525929 25 H 6.294337 7.471588 8.286182 7.531424 7.738025 26 H 5.243486 6.147371 7.118474 6.172590 6.167087 27 H 5.827575 6.224485 7.306670 6.017674 6.010153 28 H 6.858143 6.473796 7.474489 5.955019 6.045386 29 H 7.158191 7.124998 8.194016 6.663198 6.817973 30 H 7.004647 6.851428 7.894170 6.592045 6.285076 16 17 18 19 20 16 O 0.000000 17 C 1.450140 0.000000 18 H 2.008533 1.089091 0.000000 19 H 2.095735 1.089540 1.793098 0.000000 20 H 2.095557 1.089659 1.793079 1.792143 0.000000 21 O 2.819071 2.707466 3.795672 2.509541 2.511195 22 C 4.249176 4.011944 5.079233 3.657879 3.660508 23 H 4.666471 4.081837 5.066526 3.631014 3.633115 24 H 4.749056 4.644316 5.706282 4.120714 4.497302 25 H 4.750865 4.646262 5.708679 4.496178 4.125172 26 H 4.582189 5.122814 6.177003 4.999062 4.999576 27 H 6.132716 7.029684 7.996640 7.014785 7.015295 28 H 8.260567 9.494521 10.266443 9.678242 9.617220 29 H 8.036036 9.091845 9.986931 9.193892 9.074339 30 H 8.072475 9.195031 10.042120 9.176638 9.383694 21 22 23 24 25 21 O 0.000000 22 C 1.430147 0.000000 23 H 2.016567 1.089630 0.000000 24 H 2.089770 1.096107 1.786264 0.000000 25 H 2.090243 1.096372 1.785450 1.797857 0.000000 26 H 2.702652 2.523528 3.607985 2.332202 2.328477 27 H 4.950128 4.878671 5.954760 4.541313 4.538955 28 H 8.021356 8.260167 9.348833 7.989546 7.913780 29 H 7.206129 7.169318 8.237166 6.866544 6.702526 30 H 7.476031 7.553896 8.627361 7.070137 7.335660 26 27 28 29 30 26 H 0.000000 27 H 2.363885 0.000000 28 H 5.757377 3.534980 0.000000 29 H 4.672007 2.349013 1.792941 0.000000 30 H 5.069056 2.830620 1.792811 1.804841 0.000000 Stoichiometry C11H15O4(1+) Framework group C1[X(C11H15O4)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.954198 -0.762120 0.027760 2 8 0 -3.621771 -0.182302 -0.030149 3 6 0 -2.587015 -0.974884 -0.010287 4 6 0 -1.284004 -0.486790 -0.005889 5 6 0 -0.219627 -1.433705 -0.002778 6 6 0 1.096414 -1.016536 -0.000186 7 6 0 1.385710 0.387956 0.000343 8 6 0 0.300946 1.343709 -0.000999 9 6 0 -1.005230 0.909764 -0.004713 10 1 0 -1.828165 1.611833 -0.007804 11 8 0 0.706673 2.622003 0.002041 12 6 0 -0.284057 3.653707 0.002218 13 1 0 0.272989 4.589898 0.007851 14 1 0 -0.906123 3.599234 -0.898751 15 1 0 -0.912873 3.592357 0.898048 16 8 0 2.573223 0.948098 0.003299 17 6 0 3.857478 0.274606 0.003641 18 1 0 4.576553 1.092560 0.005447 19 1 0 3.965548 -0.337065 0.898782 20 1 0 3.967100 -0.334271 -0.893358 21 8 0 2.168978 -1.841838 0.001124 22 6 0 1.950643 -3.255220 0.001782 23 1 0 2.943725 -3.703640 0.000834 24 1 0 1.406861 -3.567143 0.900923 25 1 0 1.406340 -3.568392 -0.896933 26 1 0 -0.454476 -2.491299 -0.003042 27 1 0 -2.776775 -2.049848 -0.003800 28 1 0 -5.627482 0.014326 -0.333554 29 1 0 -5.007920 -1.644216 -0.616431 30 1 0 -5.184491 -1.014950 1.065918 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7536879 0.4077372 0.2664190 Standard basis: 6-31G(d) (6D, 7F) There are 255 symmetry adapted cartesian basis functions of A symmetry. There are 255 symmetry adapted basis functions of A symmetry. 255 basis functions, 480 primitive gaussians, 255 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1016.0962311410 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 255 RedAO= T EigKep= 3.63D-04 NBF= 255 NBsUse= 255 1.00D-06 EigRej= -1.00D+00 NBFU= 255 Initial guess from the checkpoint file: "/scratch/webmo-13362/537551/Gau-24135.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000271 0.000043 -0.000069 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -728.804899020 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000136028 0.000381295 0.000331153 2 8 -0.000222507 -0.000277726 -0.000497916 3 6 0.000251289 0.000165144 -0.000073173 4 6 -0.000082250 -0.000034894 -0.000116952 5 6 -0.000000009 -0.000017154 -0.000017536 6 6 0.000020265 0.000090981 0.000002187 7 6 0.000000591 -0.000071425 -0.000028656 8 6 -0.000025279 -0.000018686 -0.000017422 9 6 -0.000009752 0.000096885 0.000046966 10 1 -0.000008939 -0.000058879 -0.000005213 11 8 0.000014120 0.000022686 0.000016715 12 6 -0.000015429 0.000009251 -0.000009259 13 1 0.000000534 0.000003384 0.000000063 14 1 0.000011417 -0.000002942 -0.000008793 15 1 -0.000007946 -0.000002680 0.000009018 16 8 -0.000015748 0.000001735 0.000026226 17 6 -0.000007543 0.000081196 0.000010215 18 1 0.000000758 -0.000006564 0.000002701 19 1 0.000006832 -0.000027871 -0.000001081 20 1 -0.000007447 -0.000036091 0.000014861 21 8 -0.000023142 -0.000031864 -0.000043421 22 6 0.000012270 0.000210843 -0.000010882 23 1 0.000001697 -0.000089090 -0.000001479 24 1 0.000048735 -0.000062779 -0.000028423 25 1 -0.000051242 -0.000067492 0.000028410 26 1 0.000002334 0.000012191 -0.000006132 27 1 -0.000027366 0.000012393 -0.000007095 28 1 0.000513237 -0.000239670 0.000187089 29 1 -0.000207802 -0.000504790 0.000137567 30 1 -0.000035649 0.000462612 0.000060260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000513237 RMS 0.000140368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000718297 RMS 0.000115814 Search for a local minimum. Step number 5 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.27D-05 DEPred=-8.06D-06 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 6.5178D-01 3.1019D-01 Trust test= 1.57D+00 RLast= 1.03D-01 DXMaxT set to 3.88D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00037 0.01031 0.01290 0.01306 0.01609 Eigenvalues --- 0.01795 0.01878 0.01961 0.01984 0.02076 Eigenvalues --- 0.02089 0.02155 0.02189 0.02278 0.02352 Eigenvalues --- 0.02458 0.02472 0.02826 0.02950 0.10068 Eigenvalues --- 0.10079 0.10093 0.10384 0.10667 0.10692 Eigenvalues --- 0.10790 0.10905 0.15911 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16008 Eigenvalues --- 0.16407 0.18163 0.22336 0.23473 0.23488 Eigenvalues --- 0.24989 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25002 0.25439 0.27128 0.30548 Eigenvalues --- 0.30959 0.34026 0.34103 0.34106 0.34106 Eigenvalues --- 0.34629 0.34851 0.34855 0.34863 0.34884 Eigenvalues --- 0.34918 0.35592 0.35784 0.37227 0.38187 Eigenvalues --- 0.38476 0.39153 0.40913 0.40951 0.40981 Eigenvalues --- 0.41342 0.46735 0.46844 0.49428 0.54287 Eigenvalues --- 0.56953 0.63473 0.66438 0.66677 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-3.57239880D-05. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.05898810 RMS(Int)= 0.00546636 Iteration 2 RMS(Cart)= 0.00608918 RMS(Int)= 0.00003388 Iteration 3 RMS(Cart)= 0.00005487 RMS(Int)= 0.00000087 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74817 -0.00072 0.00476 -0.00202 0.00274 2.75092 R2 2.05861 -0.00059 0.00289 -0.00071 0.00218 2.06080 R3 2.06660 -0.00050 0.00234 -0.00128 0.00106 2.06766 R4 2.06554 -0.00046 0.00138 -0.00144 -0.00006 2.06548 R5 2.46340 -0.00003 -0.00153 -0.00062 -0.00215 2.46125 R6 2.62943 -0.00015 0.00108 0.00003 0.00111 2.63054 R7 2.06283 -0.00002 0.00029 0.00002 0.00031 2.06314 R8 2.69215 -0.00004 -0.00020 -0.00018 -0.00038 2.69177 R9 2.69117 0.00003 -0.00043 -0.00015 -0.00058 2.69059 R10 2.60892 -0.00002 0.00023 0.00006 0.00028 2.60920 R11 2.04724 0.00001 -0.00002 0.00002 -0.00000 2.04724 R12 2.70982 0.00006 -0.00043 0.00025 -0.00019 2.70964 R13 2.55744 -0.00004 0.00031 0.00001 0.00032 2.55776 R14 2.73206 0.00001 -0.00038 -0.00015 -0.00053 2.73153 R15 2.48120 0.00005 0.00022 0.00030 0.00052 2.48172 R16 2.60098 -0.00003 0.00030 0.00004 0.00034 2.60131 R17 2.53439 0.00000 0.00015 0.00005 0.00020 2.53459 R18 2.04417 0.00001 -0.00003 0.00001 -0.00002 2.04415 R19 2.70301 0.00001 -0.00029 -0.00005 -0.00034 2.70267 R20 2.05866 -0.00000 0.00002 0.00001 0.00002 2.05869 R21 2.07154 -0.00000 0.00005 0.00002 0.00006 2.07160 R22 2.07155 -0.00000 0.00003 0.00000 0.00003 2.07158 R23 2.74037 0.00001 -0.00019 0.00005 -0.00014 2.74023 R24 2.05808 0.00000 0.00001 0.00002 0.00003 2.05811 R25 2.05893 0.00003 -0.00020 -0.00003 -0.00023 2.05871 R26 2.05916 -0.00004 0.00026 -0.00007 0.00019 2.05935 R27 2.70259 0.00002 -0.00025 -0.00003 -0.00028 2.70230 R28 2.05910 0.00000 0.00002 0.00001 0.00003 2.05913 R29 2.07134 0.00007 -0.00043 0.00003 -0.00040 2.07094 R30 2.07184 -0.00007 0.00051 -0.00001 0.00050 2.07234 A1 1.84303 -0.00001 0.00174 -0.00016 0.00158 1.84461 A2 1.92106 0.00006 0.00188 -0.00000 0.00188 1.92294 A3 1.89978 0.00006 -0.00636 -0.00346 -0.00982 1.88996 A4 1.92748 0.00013 -0.00179 0.00173 -0.00006 1.92742 A5 1.92801 -0.00004 0.00113 0.00142 0.00255 1.93057 A6 1.94181 -0.00019 0.00323 0.00035 0.00358 1.94538 A7 2.07631 -0.00032 0.00698 0.00065 0.00763 2.08394 A8 2.12953 -0.00018 0.00176 -0.00042 0.00134 2.13087 A9 2.04974 0.00007 -0.00029 0.00024 -0.00006 2.04968 A10 2.10390 0.00011 -0.00149 0.00017 -0.00132 2.10258 A11 2.05612 -0.00003 -0.00013 -0.00016 -0.00029 2.05583 A12 2.12623 0.00001 0.00016 0.00014 0.00031 2.12654 A13 2.10083 0.00002 -0.00003 0.00002 -0.00002 2.10081 A14 2.10756 -0.00001 -0.00007 0.00001 -0.00007 2.10750 A15 2.07934 -0.00000 0.00021 0.00004 0.00025 2.07959 A16 2.09628 0.00001 -0.00014 -0.00005 -0.00018 2.09610 A17 2.08090 0.00000 0.00016 0.00006 0.00021 2.08112 A18 2.17878 -0.00006 0.00000 -0.00069 -0.00068 2.17810 A19 2.02350 0.00006 -0.00016 0.00063 0.00047 2.02397 A20 2.08991 -0.00001 -0.00014 -0.00023 -0.00038 2.08954 A21 2.21468 0.00007 -0.00016 0.00103 0.00087 2.21555 A22 1.97859 -0.00006 0.00030 -0.00079 -0.00049 1.97810 A23 2.09858 -0.00000 0.00011 0.00016 0.00027 2.09885 A24 1.98571 0.00000 0.00011 -0.00011 0.00001 1.98572 A25 2.19889 0.00000 -0.00022 -0.00006 -0.00028 2.19861 A26 2.08858 0.00000 -0.00002 -0.00001 -0.00003 2.08855 A27 2.08007 0.00000 0.00016 0.00004 0.00020 2.08027 A28 2.11454 -0.00000 -0.00015 -0.00002 -0.00017 2.11437 A29 2.06911 -0.00002 0.00016 0.00003 0.00020 2.06931 A30 1.83970 0.00000 0.00005 0.00004 0.00009 1.83980 A31 1.93597 -0.00001 0.00019 -0.00008 0.00011 1.93608 A32 1.93590 0.00001 0.00005 0.00013 0.00018 1.93608 A33 1.91465 0.00001 -0.00024 -0.00001 -0.00024 1.91441 A34 1.91472 -0.00000 0.00004 -0.00005 -0.00001 1.91471 A35 1.92129 0.00000 -0.00010 -0.00003 -0.00013 1.92116 A36 2.21785 0.00008 -0.00053 0.00111 0.00058 2.21843 A37 1.80896 -0.00000 0.00004 -0.00013 -0.00009 1.80887 A38 1.92706 -0.00002 0.00062 0.00005 0.00067 1.92773 A39 1.92667 0.00003 -0.00055 0.00031 -0.00023 1.92644 A40 1.93348 -0.00001 0.00020 -0.00014 0.00006 1.93354 A41 1.93329 -0.00000 -0.00024 -0.00013 -0.00038 1.93291 A42 1.93118 -0.00000 -0.00007 0.00004 -0.00003 1.93116 A43 2.07337 -0.00001 0.00005 -0.00016 -0.00011 2.07326 A44 1.84167 0.00000 0.00006 0.00003 0.00009 1.84176 A45 1.93623 0.00004 -0.00010 -0.00010 -0.00020 1.93603 A46 1.93661 -0.00004 0.00037 0.00013 0.00050 1.93711 A47 1.91319 -0.00007 0.00153 0.00004 0.00157 1.91476 A48 1.91156 0.00007 -0.00174 -0.00007 -0.00180 1.90976 A49 1.92286 0.00000 -0.00012 -0.00004 -0.00015 1.92271 D1 -2.81737 0.00003 0.11600 0.05571 0.17170 -2.64567 D2 -0.73685 0.00021 0.11586 0.05767 0.17353 -0.56332 D3 1.39560 0.00005 0.11694 0.05587 0.17280 1.56840 D4 -3.09341 -0.00002 0.02011 0.00553 0.02564 -3.06778 D5 0.05520 -0.00003 0.02280 0.00672 0.02952 0.08472 D6 -3.12640 -0.00003 0.00958 0.00246 0.01204 -3.11436 D7 0.01501 -0.00003 0.00941 0.00211 0.01152 0.02653 D8 0.00796 -0.00002 0.00681 0.00123 0.00804 0.01601 D9 -3.13382 -0.00003 0.00665 0.00088 0.00753 -3.12629 D10 3.14006 0.00001 -0.00248 -0.00012 -0.00259 3.13746 D11 -0.00093 -0.00000 -0.00097 -0.00040 -0.00137 -0.00229 D12 -0.00135 0.00002 -0.00231 0.00022 -0.00209 -0.00344 D13 3.14085 0.00000 -0.00080 -0.00006 -0.00086 3.13999 D14 -3.14102 0.00000 -0.00058 -0.00021 -0.00080 3.14137 D15 -0.00053 0.00002 -0.00218 -0.00004 -0.00223 -0.00275 D16 0.00038 -0.00001 -0.00076 -0.00057 -0.00132 -0.00094 D17 3.14087 0.00001 -0.00236 -0.00040 -0.00275 3.13812 D18 0.00080 -0.00001 0.00309 0.00047 0.00356 0.00435 D19 -3.14004 -0.00003 0.00514 -0.00025 0.00489 -3.13515 D20 -3.14141 0.00000 0.00157 0.00075 0.00232 -3.13909 D21 0.00093 -0.00002 0.00362 0.00004 0.00366 0.00459 D22 0.00067 -0.00001 -0.00095 -0.00082 -0.00177 -0.00110 D23 3.14100 0.00001 -0.00129 -0.00032 -0.00161 3.13939 D24 3.14157 0.00001 -0.00282 -0.00016 -0.00299 3.13858 D25 -0.00128 0.00003 -0.00317 0.00034 -0.00283 -0.00411 D26 -0.00161 0.00003 -0.00482 0.00029 -0.00453 -0.00614 D27 3.14072 0.00001 -0.00283 -0.00041 -0.00324 3.13748 D28 -0.00163 0.00002 -0.00208 0.00048 -0.00159 -0.00322 D29 3.13966 0.00003 -0.00227 0.00055 -0.00172 3.13794 D30 3.14106 0.00001 -0.00178 0.00004 -0.00173 3.13933 D31 -0.00084 0.00002 -0.00197 0.00011 -0.00186 -0.00269 D32 0.00263 -0.00002 -0.00688 -0.00309 -0.00997 -0.00734 D33 -3.14015 -0.00000 -0.00721 -0.00262 -0.00982 3.13321 D34 0.00109 -0.00001 0.00288 0.00021 0.00309 0.00417 D35 -3.13939 -0.00003 0.00451 0.00003 0.00455 -3.13484 D36 -3.14016 -0.00002 0.00309 0.00013 0.00323 -3.13694 D37 0.00255 -0.00004 0.00473 -0.00004 0.00468 0.00724 D38 -3.14067 -0.00001 0.00463 0.00150 0.00613 -3.13454 D39 0.00059 0.00000 0.00443 0.00157 0.00600 0.00659 D40 3.13878 0.00002 -0.00883 -0.00126 -0.01009 3.12868 D41 -1.07326 0.00002 -0.00898 -0.00129 -0.01027 -1.08354 D42 1.06759 0.00002 -0.00893 -0.00130 -0.01023 1.05735 D43 3.14060 0.00001 0.00879 0.00319 0.01198 -3.13061 D44 -1.07126 -0.00001 0.00935 0.00297 0.01232 -1.05894 D45 1.06967 -0.00000 0.00931 0.00327 0.01258 1.08225 D46 3.13971 0.00006 -0.00313 0.00081 -0.00232 3.13739 D47 -1.07278 -0.00001 -0.00133 0.00082 -0.00050 -1.07328 D48 1.07076 -0.00001 -0.00129 0.00080 -0.00049 1.07028 Item Value Threshold Converged? Maximum Force 0.000718 0.000450 NO RMS Force 0.000116 0.000300 YES Maximum Displacement 0.395761 0.001800 NO RMS Displacement 0.060739 0.001200 NO Predicted change in Energy=-1.945381D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011173 -0.014206 -0.004121 2 8 0 0.009600 0.038271 1.450506 3 6 0 1.152306 0.013410 2.074959 4 6 0 1.235284 -0.026231 3.463941 5 6 0 2.532485 -0.016736 4.052293 6 6 0 2.685743 -0.049500 5.424099 7 6 0 1.520376 -0.098932 6.258055 8 6 0 0.207118 -0.112339 5.654288 9 6 0 0.072928 -0.074041 4.284824 10 1 0 -0.902866 -0.077195 3.817994 11 8 0 -0.796067 -0.164055 6.543043 12 6 0 -2.140482 -0.190668 6.055923 13 1 0 -2.769167 -0.245069 6.943961 14 1 0 -2.371880 0.722315 5.494972 15 1 0 -2.311800 -1.072189 5.427198 16 8 0 1.490002 -0.136741 7.570430 17 6 0 2.625777 -0.145568 8.471888 18 1 0 2.169357 -0.192083 9.459648 19 1 0 3.247843 -1.021614 8.291846 20 1 0 3.207614 0.768818 8.358139 21 8 0 3.875730 -0.036359 6.068874 22 6 0 5.077668 0.007309 5.295355 23 1 0 5.891020 0.014640 6.020425 24 1 0 5.162545 -0.877037 4.653707 25 1 0 5.121550 0.919955 4.688922 26 1 0 3.403473 0.018391 3.409017 27 1 0 2.058619 0.035334 1.466622 28 1 0 -0.917050 0.512972 -0.305314 29 1 0 0.873815 0.483101 -0.412366 30 1 0 -0.056896 -1.062878 -0.308849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.455722 0.000000 3 C 2.382650 1.302436 0.000000 4 C 3.685275 2.358046 1.392022 0.000000 5 C 4.787975 3.624538 2.411566 1.424422 0.000000 6 C 6.061368 4.791543 3.684036 2.438564 1.380729 7 C 6.447300 5.041210 4.200760 2.809562 2.428273 8 C 5.663469 4.211115 3.704159 2.421191 2.825396 9 C 4.290187 2.837249 2.460936 1.423800 2.471190 10 H 3.925258 2.539867 2.696315 2.167865 3.443863 11 O 6.595747 5.159842 4.877645 3.691376 4.159904 12 C 6.425670 5.087744 5.170317 4.259250 5.087377 13 H 7.479015 6.162781 6.257151 5.309808 6.043294 14 H 6.029546 4.743107 4.961746 4.206785 5.165300 15 H 5.992616 4.736676 4.941262 4.186910 5.145041 16 O 7.722848 6.298865 5.507884 4.115866 3.671303 17 C 8.877697 7.495198 6.566361 5.198774 4.422457 18 H 9.713356 8.298432 7.457228 6.070297 5.422371 19 H 8.969901 7.642873 6.641704 5.324458 4.415351 20 H 8.994505 7.646986 6.653817 5.336232 4.428680 21 O 7.210394 6.023443 4.834343 3.709143 2.423075 22 C 7.347191 6.361536 5.077347 4.256656 2.832620 23 H 8.433972 7.448210 6.166208 5.311607 3.892851 24 H 7.014784 6.136051 4.850242 4.190798 2.831789 25 H 7.017276 6.115288 4.838339 4.183170 2.825941 26 H 4.828083 3.918487 2.616770 2.169343 1.083355 27 H 2.539603 2.049085 1.091768 2.161238 2.629249 28 H 1.090526 2.041305 3.193352 4.373850 5.582887 29 H 1.094158 2.101198 2.546558 3.926300 4.788967 30 H 1.093006 2.076603 2.881512 4.120475 5.178694 6 7 8 9 10 6 C 0.000000 7 C 1.433878 0.000000 8 C 2.490084 1.445462 0.000000 9 C 2.850501 2.447319 1.376557 0.000000 10 H 3.931724 3.438964 2.145991 1.081718 0.000000 11 O 3.658983 2.334817 1.341245 2.421324 2.728524 12 C 4.869453 3.667581 2.382996 2.837178 2.559863 13 H 5.666063 4.346494 3.246405 3.895865 3.644575 14 H 5.116666 4.050482 2.715375 2.841782 2.368433 15 H 5.101112 4.040190 2.705149 2.826349 2.358951 16 O 2.458484 1.313271 2.306076 3.578721 4.450859 17 C 3.049893 2.474903 3.713473 4.904454 5.840782 18 H 4.070951 3.268035 4.282231 5.584600 6.424953 19 H 3.079762 2.823436 4.126681 5.199443 6.175408 20 H 3.090402 2.830214 4.134032 5.208509 6.182613 21 O 1.353506 2.363768 3.692746 4.200662 5.282340 22 C 2.396061 3.686788 4.885224 5.106390 6.160887 23 H 3.260909 4.378573 5.697098 6.072099 7.142551 24 H 2.722658 4.055215 5.112942 5.165760 6.174736 25 H 2.722772 4.058172 5.113629 5.161387 6.168177 26 H 2.140164 3.417139 3.908327 3.445013 4.326772 27 H 4.007755 4.823439 4.581093 3.449231 3.783121 28 H 6.791367 7.028036 6.096854 4.732230 4.165353 29 H 6.134417 6.726911 6.132156 4.797439 4.622388 30 H 6.435503 6.822112 6.044191 4.700690 4.326438 11 12 13 14 15 11 O 0.000000 12 C 1.430190 0.000000 13 H 2.015049 1.089410 0.000000 14 H 2.089807 1.096244 1.786963 0.000000 15 H 2.089800 1.096232 1.787143 1.796789 0.000000 16 O 2.506468 3.934088 4.306359 4.467622 4.463430 17 C 3.928079 5.343795 5.608020 5.881482 5.874388 18 H 4.159460 5.491817 5.542609 6.097345 6.092291 19 H 4.488533 5.892696 6.214840 6.514989 6.254471 20 H 4.493806 5.901097 6.224933 6.271415 6.514880 21 O 4.697535 6.018204 6.705520 6.319619 6.306364 22 C 6.007234 7.260809 8.022121 7.486445 7.469066 23 H 6.709858 8.034204 8.713164 8.309779 8.295745 24 H 6.291501 7.468032 8.279897 7.748110 7.516795 25 H 6.295318 7.472568 8.288902 7.539249 7.731002 26 H 5.243238 6.146971 7.118056 6.180730 6.158472 27 H 5.827438 6.224565 7.306667 6.027343 6.001112 28 H 6.882804 6.515922 7.520435 5.983617 6.108990 29 H 7.182272 7.167895 8.241183 6.744509 6.831368 30 H 6.950013 6.753696 7.786429 6.498492 6.163353 16 17 18 19 20 16 O 0.000000 17 C 1.450065 0.000000 18 H 2.008415 1.089106 0.000000 19 H 2.096055 1.089421 1.793047 0.000000 20 H 2.095403 1.089759 1.792939 1.792110 0.000000 21 O 2.820717 2.710864 3.799119 2.511288 2.517026 22 C 4.250655 4.015658 5.083244 3.658674 3.668466 23 H 4.668446 4.086215 5.071663 3.635871 3.637906 24 H 4.747934 4.642063 5.703105 4.113762 4.500378 25 H 4.754770 4.655648 5.719432 4.501280 4.141153 26 H 4.582881 5.124877 6.178793 4.994782 5.009522 27 H 6.132651 7.030515 7.997027 7.008214 7.025040 28 H 8.260955 9.488129 10.265354 9.675353 9.598632 29 H 8.030500 9.077146 9.979528 9.146775 9.080199 30 H 8.082925 9.227109 10.056741 9.213846 9.440806 21 22 23 24 25 21 O 0.000000 22 C 1.429998 0.000000 23 H 2.016518 1.089643 0.000000 24 H 2.089337 1.095893 1.787088 0.000000 25 H 2.090663 1.096635 1.784539 1.797804 0.000000 26 H 2.702012 2.522167 3.606572 2.333533 2.324384 27 H 4.948510 4.875924 5.951878 4.541396 4.532914 28 H 7.993922 8.219479 9.306618 7.967778 7.846829 29 H 7.161551 7.104706 8.171451 6.775565 6.652611 30 H 7.562715 7.675686 8.752056 7.204448 7.464961 26 27 28 29 30 26 H 0.000000 27 H 2.362586 0.000000 28 H 5.719072 3.496070 0.000000 29 H 4.606310 2.266022 1.794310 0.000000 30 H 5.192863 2.972167 1.795322 1.807482 0.000000 Stoichiometry C11H15O4(1+) Framework group C1[X(C11H15O4)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.958523 -0.756392 0.042581 2 8 0 -3.621843 -0.186993 -0.047945 3 6 0 -2.586708 -0.976650 -0.012212 4 6 0 -1.283397 -0.487687 -0.007445 5 6 0 -0.218977 -1.434233 -0.001377 6 6 0 1.097095 -1.016658 -0.001338 7 6 0 1.386287 0.387754 -0.002054 8 6 0 0.301316 1.342843 -0.004189 9 6 0 -1.004950 0.908620 -0.009363 10 1 0 -1.827856 1.610671 -0.017269 11 8 0 0.706497 2.621417 -0.000180 12 6 0 -0.284367 3.652717 0.007040 13 1 0 0.272346 4.589007 0.022748 14 1 0 -0.904108 3.606649 -0.896038 15 1 0 -0.915629 3.583001 0.900558 16 8 0 2.573529 0.949120 0.000192 17 6 0 3.858697 0.277642 0.012387 18 1 0 4.576393 1.096774 0.021709 19 1 0 3.959620 -0.334945 0.907591 20 1 0 3.977913 -0.329896 -0.884418 21 8 0 2.169455 -1.842503 -0.002986 22 6 0 1.950422 -3.255615 0.002765 23 1 0 2.943210 -3.704664 -0.004254 24 1 0 1.411480 -3.564498 0.905602 25 1 0 1.400973 -3.571572 -0.892157 26 1 0 -0.453347 -2.491929 0.001504 27 1 0 -2.774614 -2.052007 0.003785 28 1 0 -5.609372 -0.068367 -0.498032 29 1 0 -4.979166 -1.746657 -0.422319 30 1 0 -5.240322 -0.803928 1.097566 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7537562 0.4074645 0.2663231 Standard basis: 6-31G(d) (6D, 7F) There are 255 symmetry adapted cartesian basis functions of A symmetry. There are 255 symmetry adapted basis functions of A symmetry. 255 basis functions, 480 primitive gaussians, 255 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1015.9742968563 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 255 RedAO= T EigKep= 3.63D-04 NBF= 255 NBsUse= 255 1.00D-06 EigRej= -1.00D+00 NBFU= 255 Initial guess from the checkpoint file: "/scratch/webmo-13362/537551/Gau-24135.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000787 0.000134 -0.000004 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -728.804916871 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000476819 0.001371469 0.001478345 2 8 -0.000546071 -0.000829987 -0.001464433 3 6 0.000873842 0.000399252 0.000234705 4 6 -0.000163198 0.000025057 -0.000354924 5 6 -0.000044347 -0.000113209 -0.000019028 6 6 0.000107431 0.000183748 0.000084960 7 6 0.000058332 -0.000096224 -0.000009294 8 6 -0.000129204 0.000025683 -0.000096305 9 6 -0.000066770 0.000277739 0.000153577 10 1 -0.000020250 -0.000178797 -0.000013043 11 8 0.000045506 -0.000023303 0.000025366 12 6 -0.000066058 0.000079036 -0.000040782 13 1 0.000003934 0.000019700 0.000001623 14 1 0.000028329 -0.000017313 -0.000030773 15 1 -0.000014642 -0.000015411 0.000033863 16 8 0.000053753 -0.000086585 0.000015287 17 6 -0.000023465 0.000262336 -0.000099245 18 1 0.000017496 -0.000011446 0.000002714 19 1 0.000038367 -0.000107322 -0.000039483 20 1 0.000004930 -0.000068702 -0.000017275 21 8 -0.000160096 -0.000099200 0.000074019 22 6 0.000057865 0.000614075 -0.000009774 23 1 -0.000001203 -0.000268323 -0.000000695 24 1 0.000152470 -0.000177427 -0.000062917 25 1 -0.000157170 -0.000189215 0.000075149 26 1 -0.000012789 0.000059195 -0.000009672 27 1 -0.000119808 -0.000095340 -0.000040748 28 1 0.000823663 -0.000807531 0.000133672 29 1 -0.000474953 -0.000943237 0.000150029 30 1 0.000210924 0.000811280 -0.000154917 ------------------------------------------------------------------- Cartesian Forces: Max 0.001478345 RMS 0.000376991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001622388 RMS 0.000253452 Search for a local minimum. Step number 6 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.79D-05 DEPred=-1.95D-05 R= 9.18D-01 TightC=F SS= 1.41D+00 RLast= 3.05D-01 DXNew= 6.5178D-01 9.1415D-01 Trust test= 9.18D-01 RLast= 3.05D-01 DXMaxT set to 6.52D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00040 0.01032 0.01291 0.01312 0.01609 Eigenvalues --- 0.01795 0.01878 0.01960 0.01984 0.02077 Eigenvalues --- 0.02090 0.02155 0.02189 0.02292 0.02384 Eigenvalues --- 0.02461 0.02485 0.02833 0.03332 0.10067 Eigenvalues --- 0.10077 0.10094 0.10493 0.10674 0.10691 Eigenvalues --- 0.10793 0.11375 0.15923 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16017 Eigenvalues --- 0.16577 0.19079 0.22474 0.23474 0.23488 Eigenvalues --- 0.24989 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25010 0.26513 0.27283 0.30565 Eigenvalues --- 0.30939 0.32375 0.34103 0.34106 0.34106 Eigenvalues --- 0.34305 0.34664 0.34855 0.34865 0.34884 Eigenvalues --- 0.34904 0.34919 0.35593 0.35785 0.37248 Eigenvalues --- 0.38238 0.39201 0.40912 0.40950 0.40970 Eigenvalues --- 0.41331 0.46255 0.46849 0.49405 0.54107 Eigenvalues --- 0.56182 0.56953 0.63807 0.66861 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-2.28494580D-05. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.28113 -1.41172 1.13059 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00944754 RMS(Int)= 0.00011754 Iteration 2 RMS(Cart)= 0.00012496 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75092 -0.00162 -0.00192 -0.00070 -0.00262 2.74829 R2 2.06080 -0.00111 -0.00102 -0.00119 -0.00221 2.05858 R3 2.06766 -0.00087 -0.00103 -0.00112 -0.00214 2.06552 R4 2.06548 -0.00074 -0.00080 -0.00106 -0.00186 2.06363 R5 2.46125 0.00033 0.00026 0.00034 0.00060 2.46185 R6 2.63054 -0.00036 -0.00030 -0.00013 -0.00043 2.63011 R7 2.06314 -0.00008 -0.00008 -0.00009 -0.00017 2.06298 R8 2.69177 -0.00003 0.00000 0.00008 0.00008 2.69185 R9 2.69059 0.00014 0.00008 0.00018 0.00026 2.69085 R10 2.60920 -0.00002 -0.00005 0.00002 -0.00002 2.60918 R11 2.04724 -0.00000 0.00001 -0.00003 -0.00002 2.04722 R12 2.70964 -0.00015 0.00019 -0.00060 -0.00041 2.70922 R13 2.55776 -0.00006 -0.00008 0.00003 -0.00005 2.55770 R14 2.73153 0.00010 0.00007 0.00016 0.00023 2.73175 R15 2.48172 -0.00014 0.00002 -0.00031 -0.00029 2.48144 R16 2.60131 -0.00007 -0.00007 -0.00002 -0.00009 2.60123 R17 2.53459 -0.00001 -0.00003 -0.00000 -0.00003 2.53455 R18 2.04415 0.00002 0.00001 0.00002 0.00003 2.04418 R19 2.70267 0.00006 0.00007 0.00005 0.00011 2.70278 R20 2.05869 -0.00000 -0.00000 -0.00000 -0.00000 2.05868 R21 2.07160 -0.00000 -0.00001 -0.00001 -0.00002 2.07158 R22 2.07158 -0.00000 -0.00001 -0.00000 -0.00001 2.07157 R23 2.74023 -0.00007 0.00007 -0.00022 -0.00015 2.74008 R24 2.05811 -0.00000 0.00000 -0.00002 -0.00002 2.05810 R25 2.05871 0.00011 0.00005 0.00016 0.00021 2.05892 R26 2.05935 -0.00005 -0.00009 0.00004 -0.00005 2.05929 R27 2.70230 0.00004 0.00006 0.00001 0.00007 2.70238 R28 2.05913 -0.00000 -0.00000 -0.00001 -0.00001 2.05912 R29 2.07094 0.00019 0.00013 0.00015 0.00028 2.07122 R30 2.07234 -0.00021 -0.00015 -0.00016 -0.00031 2.07203 A1 1.84461 0.00035 -0.00054 0.00253 0.00199 1.84660 A2 1.92294 0.00018 -0.00054 0.00059 0.00006 1.92299 A3 1.88996 0.00030 0.00084 0.00043 0.00126 1.89122 A4 1.92742 0.00020 0.00100 0.00011 0.00110 1.92852 A5 1.93057 -0.00031 0.00008 -0.00126 -0.00119 1.92938 A6 1.94538 -0.00066 -0.00082 -0.00213 -0.00295 1.94243 A7 2.08394 -0.00038 -0.00180 0.00107 -0.00073 2.08321 A8 2.13087 -0.00036 -0.00062 -0.00014 -0.00076 2.13010 A9 2.04968 0.00008 0.00015 -0.00021 -0.00006 2.04962 A10 2.10258 0.00028 0.00047 0.00037 0.00084 2.10342 A11 2.05583 -0.00005 -0.00001 -0.00005 -0.00006 2.05577 A12 2.12654 0.00002 -0.00001 -0.00002 -0.00002 2.12652 A13 2.10081 0.00003 0.00001 0.00007 0.00008 2.10089 A14 2.10750 -0.00003 0.00002 -0.00010 -0.00008 2.10742 A15 2.07959 0.00000 -0.00005 0.00001 -0.00004 2.07955 A16 2.09610 0.00003 0.00003 0.00009 0.00012 2.09621 A17 2.08112 -0.00001 -0.00003 -0.00006 -0.00008 2.08103 A18 2.17810 0.00020 -0.00019 0.00112 0.00093 2.17903 A19 2.02397 -0.00020 0.00022 -0.00107 -0.00085 2.02312 A20 2.08954 0.00011 -0.00003 0.00041 0.00039 2.08992 A21 2.21555 -0.00040 0.00033 -0.00191 -0.00157 2.21398 A22 1.97810 0.00029 -0.00031 0.00149 0.00118 1.97928 A23 2.09885 -0.00009 0.00002 -0.00031 -0.00029 2.09856 A24 1.98572 0.00009 -0.00006 0.00034 0.00028 1.98599 A25 2.19861 0.00000 0.00005 -0.00003 0.00001 2.19863 A26 2.08855 -0.00001 -0.00000 -0.00001 -0.00001 2.08853 A27 2.08027 0.00001 -0.00003 0.00003 -0.00001 2.08026 A28 2.11437 0.00000 0.00003 -0.00001 0.00002 2.11439 A29 2.06931 -0.00006 -0.00004 -0.00010 -0.00014 2.06917 A30 1.83980 -0.00000 -0.00000 -0.00001 -0.00002 1.83978 A31 1.93608 -0.00002 -0.00008 0.00003 -0.00005 1.93603 A32 1.93608 0.00001 0.00002 -0.00004 -0.00002 1.93606 A33 1.91441 0.00002 0.00006 0.00003 0.00009 1.91450 A34 1.91471 -0.00001 -0.00002 -0.00001 -0.00003 1.91468 A35 1.92116 0.00000 0.00002 0.00001 0.00003 1.92119 A36 2.21843 -0.00048 0.00046 -0.00228 -0.00182 2.21661 A37 1.80887 0.00004 -0.00005 0.00033 0.00028 1.80915 A38 1.92773 -0.00008 -0.00016 -0.00028 -0.00044 1.92729 A39 1.92644 0.00003 0.00024 -0.00023 0.00001 1.92645 A40 1.93354 -0.00000 -0.00010 0.00012 0.00002 1.93356 A41 1.93291 0.00002 0.00003 0.00023 0.00026 1.93317 A42 1.93116 -0.00001 0.00003 -0.00014 -0.00011 1.93104 A43 2.07326 0.00009 -0.00006 0.00040 0.00034 2.07360 A44 1.84176 -0.00001 -0.00001 -0.00007 -0.00007 1.84168 A45 1.93603 0.00011 0.00000 0.00023 0.00024 1.93627 A46 1.93711 -0.00013 -0.00007 -0.00024 -0.00030 1.93680 A47 1.91476 -0.00021 -0.00043 -0.00051 -0.00093 1.91383 A48 1.90976 0.00022 0.00047 0.00052 0.00099 1.91075 A49 1.92271 0.00001 0.00002 0.00006 0.00008 1.92279 D1 -2.64567 -0.00011 -0.01730 0.00066 -0.01664 -2.66230 D2 -0.56332 0.00043 -0.01671 0.00257 -0.01414 -0.57746 D3 1.56840 -0.00008 -0.01752 0.00058 -0.01694 1.55146 D4 -3.06778 -0.00031 -0.00416 -0.00605 -0.01021 -3.07799 D5 0.08472 -0.00037 -0.00459 -0.00766 -0.01225 0.07247 D6 -3.11436 -0.00015 -0.00203 -0.00308 -0.00511 -3.11948 D7 0.02653 -0.00016 -0.00208 -0.00315 -0.00523 0.02130 D8 0.01601 -0.00009 -0.00159 -0.00143 -0.00302 0.01298 D9 -3.12629 -0.00010 -0.00164 -0.00149 -0.00313 -3.12942 D10 3.13746 0.00004 0.00067 0.00052 0.00119 3.13865 D11 -0.00229 0.00001 0.00016 0.00039 0.00056 -0.00174 D12 -0.00344 0.00005 0.00072 0.00058 0.00130 -0.00214 D13 3.13999 0.00002 0.00021 0.00046 0.00067 3.14066 D14 3.14137 0.00001 0.00011 0.00030 0.00040 -3.14141 D15 -0.00275 0.00006 0.00061 0.00078 0.00139 -0.00137 D16 -0.00094 -0.00000 0.00006 0.00023 0.00029 -0.00065 D17 3.13812 0.00004 0.00056 0.00071 0.00127 3.13939 D18 0.00435 -0.00004 -0.00075 -0.00068 -0.00143 0.00293 D19 -3.13515 -0.00009 -0.00153 -0.00089 -0.00242 -3.13757 D20 -3.13909 -0.00001 -0.00023 -0.00056 -0.00079 -3.13988 D21 0.00459 -0.00006 -0.00102 -0.00076 -0.00178 0.00281 D22 -0.00110 -0.00001 0.00004 0.00001 0.00005 -0.00106 D23 3.13939 0.00003 0.00028 0.00043 0.00071 3.14009 D24 3.13858 0.00003 0.00076 0.00020 0.00096 3.13954 D25 -0.00411 0.00007 0.00100 0.00062 0.00161 -0.00250 D26 -0.00614 0.00009 0.00145 0.00088 0.00233 -0.00381 D27 3.13748 0.00004 0.00069 0.00067 0.00136 3.13885 D28 -0.00322 0.00006 0.00073 0.00080 0.00152 -0.00170 D29 3.13794 0.00008 0.00080 0.00093 0.00173 3.13967 D30 3.13933 0.00002 0.00052 0.00043 0.00095 3.14028 D31 -0.00269 0.00004 0.00059 0.00057 0.00116 -0.00154 D32 -0.00734 -0.00001 0.00109 -0.00005 0.00103 -0.00631 D33 3.13321 0.00003 0.00131 0.00034 0.00166 3.13487 D34 0.00417 -0.00005 -0.00076 -0.00090 -0.00166 0.00251 D35 -3.13484 -0.00010 -0.00127 -0.00139 -0.00267 -3.13751 D36 -3.13694 -0.00007 -0.00084 -0.00105 -0.00190 -3.13883 D37 0.00724 -0.00012 -0.00135 -0.00154 -0.00290 0.00434 D38 -3.13454 -0.00005 -0.00089 -0.00083 -0.00172 -3.13626 D39 0.00659 -0.00003 -0.00082 -0.00069 -0.00151 0.00509 D40 3.12868 0.00006 0.00215 0.00173 0.00388 3.13256 D41 -1.08354 0.00007 0.00219 0.00177 0.00396 -1.07958 D42 1.05735 0.00007 0.00217 0.00177 0.00394 1.06129 D43 -3.13061 0.00000 -0.00160 -0.00096 -0.00256 -3.13317 D44 -1.05894 -0.00002 -0.00182 -0.00077 -0.00259 -1.06153 D45 1.08225 -0.00006 -0.00173 -0.00130 -0.00302 1.07923 D46 3.13739 0.00017 0.00112 0.00083 0.00195 3.13934 D47 -1.07328 -0.00003 0.00061 0.00030 0.00091 -1.07237 D48 1.07028 -0.00003 0.00059 0.00038 0.00097 1.07125 Item Value Threshold Converged? Maximum Force 0.001622 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.055293 0.001800 NO RMS Displacement 0.009442 0.001200 NO Predicted change in Energy=-9.202976D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010987 -0.012022 -0.002590 2 8 0 0.008544 0.028106 1.451059 3 6 0 1.151908 0.010198 2.075209 4 6 0 1.234607 -0.028494 3.464005 5 6 0 2.531748 -0.017606 4.052571 6 6 0 2.684740 -0.050793 5.424383 7 6 0 1.519317 -0.100295 6.257882 8 6 0 0.205880 -0.113417 5.654213 9 6 0 0.071981 -0.076566 4.284727 10 1 0 -0.903685 -0.081983 3.817619 11 8 0 -0.797491 -0.163125 6.542846 12 6 0 -2.141892 -0.187089 6.055373 13 1 0 -2.771011 -0.236151 6.943411 14 1 0 -2.370022 0.724565 5.490948 15 1 0 -2.315923 -1.070375 5.429888 16 8 0 1.490633 -0.137698 7.570154 17 6 0 2.629117 -0.144609 8.468080 18 1 0 2.176015 -0.188690 9.457469 19 1 0 3.250209 -1.021449 8.287858 20 1 0 3.211028 0.769153 8.350047 21 8 0 3.874011 -0.039159 6.070452 22 6 0 5.077077 0.006194 5.298715 23 1 0 5.889393 0.009795 6.024965 24 1 0 5.162601 -0.876282 4.654330 25 1 0 5.122023 0.920632 4.695368 26 1 0 3.402763 0.018326 3.409396 27 1 0 2.057729 0.035308 1.466421 28 1 0 -0.929569 0.491845 -0.300955 29 1 0 0.860365 0.510239 -0.405941 30 1 0 -0.027636 -1.057485 -0.317624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.454334 0.000000 3 C 2.381190 1.302753 0.000000 4 C 3.683620 2.357623 1.391794 0.000000 5 C 4.786425 3.624433 2.411367 1.424466 0.000000 6 C 6.059743 4.791196 3.683784 2.438538 1.380716 7 C 6.445396 5.040285 4.200232 2.809263 2.428013 8 C 5.661866 4.210163 3.703987 2.421260 2.825615 9 C 4.288606 2.836311 2.460842 1.423936 2.471402 10 H 3.923748 2.538678 2.696285 2.167993 3.444059 11 O 6.594252 5.158737 4.877498 3.691451 4.160106 12 C 6.424197 5.086294 5.170082 4.259234 5.087519 13 H 7.477626 6.161305 6.256946 5.309836 6.043506 14 H 6.023833 4.739550 4.957982 4.203444 5.162083 15 H 5.995386 4.737181 4.944428 4.190044 5.148324 16 O 7.721212 6.298207 5.507362 4.115572 3.670386 17 C 8.873555 7.492384 6.563148 5.196047 4.418409 18 H 9.711174 8.297441 7.455609 6.069062 5.419293 19 H 8.965817 7.638834 6.638085 5.321482 4.411524 20 H 8.986555 7.642061 6.647525 5.330656 4.421393 21 O 7.209423 6.023716 4.834692 3.709465 2.423629 22 C 7.347963 6.363566 5.079169 4.258162 2.834103 23 H 8.434832 7.450191 6.168009 5.312911 3.894210 24 H 7.014261 6.135403 4.850089 4.191033 2.832106 25 H 7.020573 6.121259 4.843132 4.186776 2.828957 26 H 4.826620 3.918661 2.616576 2.169349 1.083343 27 H 2.537680 2.049255 1.091679 2.161468 2.629765 28 H 1.089356 2.040750 3.195416 4.373709 5.585109 29 H 1.093025 2.099166 2.547772 3.925146 4.790665 30 H 1.092024 2.075586 2.873486 4.117378 5.170145 6 7 8 9 10 6 C 0.000000 7 C 1.433660 0.000000 8 C 2.490279 1.445581 0.000000 9 C 2.850612 2.447179 1.376509 0.000000 10 H 3.931852 3.438918 2.145973 1.081731 0.000000 11 O 3.659168 2.335113 1.341229 2.421276 2.728502 12 C 4.869609 3.667832 2.382937 2.837011 2.559638 13 H 5.666306 4.346875 3.246379 3.895724 3.644345 14 H 5.114316 4.049141 2.713695 2.839042 2.366579 15 H 5.103548 4.041744 2.706581 2.828627 2.360243 16 O 2.457189 1.313119 2.306948 3.579154 4.451672 17 C 3.045650 2.473580 3.713610 4.903470 5.840496 18 H 4.067382 3.267480 4.283906 5.585408 6.426806 19 H 3.075942 2.822289 4.126566 5.197980 6.174178 20 H 3.083634 2.827540 4.132478 5.205352 6.180469 21 O 1.353479 2.362932 3.692418 4.200671 5.282373 22 C 2.396313 3.686326 4.885617 5.107446 6.162056 23 H 3.261008 4.377663 5.696926 6.072740 7.143298 24 H 2.722904 4.055496 5.113786 5.166291 6.175015 25 H 2.723137 4.057490 5.114401 5.163909 6.171291 26 H 2.140213 3.416915 3.908532 3.445188 4.326916 27 H 4.008244 4.823523 4.581382 3.449429 3.783102 28 H 6.792436 7.026095 6.092587 4.728073 4.158437 29 H 6.134801 6.724098 6.127215 4.792521 4.615307 30 H 6.429702 6.822504 6.050507 4.706779 4.338122 11 12 13 14 15 11 O 0.000000 12 C 1.430251 0.000000 13 H 2.015084 1.089408 0.000000 14 H 2.089818 1.096235 1.787013 0.000000 15 H 2.089836 1.096227 1.787116 1.796793 0.000000 16 O 2.508290 3.936018 4.308608 4.468921 4.465478 17 C 3.930459 5.346539 5.611985 5.883041 5.877165 18 H 4.163822 5.497143 5.549397 6.101949 6.097235 19 H 4.490619 5.895328 6.219270 6.516001 6.257173 20 H 4.494813 5.902007 6.226882 6.270930 6.516010 21 O 4.696962 6.017740 6.705011 6.317202 6.307853 22 C 6.007253 7.261088 8.022234 7.484137 7.472125 23 H 6.709137 8.033755 8.712441 8.307467 8.297475 24 H 6.292677 7.469506 8.282020 7.746164 7.521135 25 H 6.295105 7.472691 8.288053 7.536719 7.734770 26 H 5.243431 6.147079 7.118252 6.177110 6.162064 27 H 5.827671 6.224528 7.306698 6.023028 6.005034 28 H 6.876340 6.506426 7.510108 5.972873 6.099596 29 H 7.175483 7.158798 8.231461 6.727156 6.829645 30 H 6.961222 6.770728 7.805339 6.511681 6.186301 16 17 18 19 20 16 O 0.000000 17 C 1.449988 0.000000 18 H 2.008558 1.089097 0.000000 19 H 2.095763 1.089534 1.793145 0.000000 20 H 2.095322 1.089732 1.793069 1.792110 0.000000 21 O 2.817678 2.703609 3.791758 2.504179 2.507882 22 C 4.247673 4.007509 5.074384 3.650819 3.657168 23 H 4.664596 4.077016 5.060697 3.626216 3.627157 24 H 4.746671 4.636656 5.697597 4.108630 4.491594 25 H 4.750943 4.645716 5.708517 4.492366 4.126927 26 H 4.581757 5.120094 6.174703 4.990371 5.001054 27 H 6.132462 7.027239 7.995062 7.005052 7.018044 28 H 8.258817 9.485004 10.263265 9.671004 9.594858 29 H 8.027151 9.072241 9.975284 9.145467 9.069729 30 H 8.085060 9.223898 10.057998 9.208686 9.431548 21 22 23 24 25 21 O 0.000000 22 C 1.430037 0.000000 23 H 2.016490 1.089637 0.000000 24 H 2.089651 1.096043 1.786617 0.000000 25 H 2.090356 1.096469 1.785024 1.797840 0.000000 26 H 2.703072 2.524481 3.608962 2.333927 2.328891 27 H 4.949902 4.878913 5.955051 4.542465 4.538699 28 H 7.996947 8.226297 9.313854 7.971271 7.859317 29 H 7.164325 7.111809 8.179127 6.785132 6.659842 30 H 7.554294 7.663731 8.739495 7.189696 7.453994 26 27 28 29 30 26 H 0.000000 27 H 2.363167 0.000000 28 H 5.723637 3.500856 0.000000 29 H 4.611134 2.272659 1.793105 0.000000 30 H 5.178387 2.953940 1.792814 1.803914 0.000000 Stoichiometry C11H15O4(1+) Framework group C1[X(C11H15O4)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.956247 -0.761902 0.037469 2 8 0 -3.621386 -0.189865 -0.040019 3 6 0 -2.585511 -0.979365 -0.011401 4 6 0 -1.283030 -0.488840 -0.006940 5 6 0 -0.217433 -1.434137 -0.002547 6 6 0 1.098088 -1.014874 -0.001486 7 6 0 1.385314 0.389719 -0.001205 8 6 0 0.299319 1.343824 -0.003357 9 6 0 -1.006353 0.907957 -0.007689 10 1 0 -1.830189 1.608962 -0.013129 11 8 0 0.702895 2.622891 -0.000483 12 6 0 -0.289446 3.652867 0.004445 13 1 0 0.265993 4.589976 0.015517 14 1 0 -0.910714 3.602312 -0.897332 15 1 0 -0.918994 3.585784 0.899365 16 8 0 2.572533 0.950776 0.001334 17 6 0 3.856278 0.276716 0.011718 18 1 0 4.575885 1.094175 0.019325 19 1 0 3.957075 -0.335453 0.907359 20 1 0 3.972524 -0.331947 -0.884681 21 8 0 2.172256 -1.838323 -0.001880 22 6 0 1.956820 -3.252035 0.001266 23 1 0 2.950805 -3.698456 -0.002080 24 1 0 1.415707 -3.563806 0.901991 25 1 0 1.411182 -3.567829 -0.895840 26 1 0 -0.450563 -2.492098 -0.001166 27 1 0 -2.772911 -2.054772 0.000720 28 1 0 -5.609959 -0.060764 -0.479987 29 1 0 -4.977127 -1.738274 -0.453415 30 1 0 -5.235896 -0.841213 1.090095 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7540188 0.4075685 0.2663935 Standard basis: 6-31G(d) (6D, 7F) There are 255 symmetry adapted cartesian basis functions of A symmetry. There are 255 symmetry adapted basis functions of A symmetry. 255 basis functions, 480 primitive gaussians, 255 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1016.1185918942 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 255 RedAO= T EigKep= 3.63D-04 NBF= 255 NBsUse= 255 1.00D-06 EigRej= -1.00D+00 NBFU= 255 Initial guess from the checkpoint file: "/scratch/webmo-13362/537551/Gau-24135.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000111 -0.000006 -0.000549 Ang= -0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -728.804934130 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000131927 0.000770362 0.001254919 2 8 -0.000460578 -0.000444526 -0.000811143 3 6 0.000514299 0.000235438 0.000096331 4 6 -0.000112054 0.000019976 -0.000214338 5 6 0.000051206 -0.000079019 0.000038195 6 6 0.000077628 0.000092569 -0.000067755 7 6 -0.000037018 -0.000035972 -0.000037355 8 6 -0.000053451 0.000045897 -0.000013112 9 6 -0.000005117 0.000160449 0.000096875 10 1 -0.000002785 -0.000110851 -0.000008025 11 8 0.000081399 -0.000043469 0.000044756 12 6 -0.000054385 0.000060780 -0.000017874 13 1 0.000005133 0.000015538 0.000001003 14 1 0.000020330 -0.000011783 -0.000018743 15 1 -0.000005371 -0.000012151 0.000024009 16 8 -0.000108100 -0.000072963 0.000024836 17 6 0.000006767 0.000153596 0.000147371 18 1 -0.000016306 -0.000006141 0.000004709 19 1 -0.000016659 -0.000022567 0.000043147 20 1 -0.000028760 -0.000085542 0.000050106 21 8 -0.000014055 -0.000057261 -0.000220580 22 6 0.000022996 0.000378238 -0.000058986 23 1 0.000005975 -0.000164849 -0.000002919 24 1 0.000085745 -0.000101779 -0.000034347 25 1 -0.000098160 -0.000113551 0.000032142 26 1 0.000018522 0.000045508 -0.000016265 27 1 -0.000072083 -0.000016863 -0.000023278 28 1 0.000230782 -0.000282938 0.000095148 29 1 0.000040855 -0.000370388 -0.000123721 30 1 0.000055172 0.000054263 -0.000285105 ------------------------------------------------------------------- Cartesian Forces: Max 0.001254919 RMS 0.000223237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000947853 RMS 0.000171239 Search for a local minimum. Step number 7 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.73D-05 DEPred=-9.20D-06 R= 1.88D+00 TightC=F SS= 1.41D+00 RLast= 3.59D-02 DXNew= 1.0962D+00 1.0755D-01 Trust test= 1.88D+00 RLast= 3.59D-02 DXMaxT set to 6.52D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00019 0.01026 0.01267 0.01295 0.01608 Eigenvalues --- 0.01794 0.01877 0.01961 0.01981 0.02011 Eigenvalues --- 0.02081 0.02096 0.02158 0.02193 0.02305 Eigenvalues --- 0.02433 0.02467 0.02619 0.02838 0.10067 Eigenvalues --- 0.10077 0.10105 0.10234 0.10664 0.10691 Eigenvalues --- 0.10754 0.10794 0.15916 0.15968 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16034 Eigenvalues --- 0.16591 0.18285 0.22197 0.23475 0.23488 Eigenvalues --- 0.24985 0.24998 0.25000 0.25000 0.25000 Eigenvalues --- 0.25001 0.25002 0.27195 0.30538 0.31151 Eigenvalues --- 0.32367 0.34103 0.34106 0.34106 0.34217 Eigenvalues --- 0.34635 0.34831 0.34855 0.34879 0.34884 Eigenvalues --- 0.34918 0.35589 0.35784 0.37113 0.37775 Eigenvalues --- 0.38391 0.40903 0.40917 0.40952 0.41243 Eigenvalues --- 0.42615 0.46797 0.47581 0.49434 0.53894 Eigenvalues --- 0.56937 0.58136 0.66313 0.71618 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-7.37084677D-05. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.43397 -0.03860 -2.00000 1.60464 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.04095320 RMS(Int)= 0.00263420 Iteration 2 RMS(Cart)= 0.00275877 RMS(Int)= 0.00000699 Iteration 3 RMS(Cart)= 0.00000930 RMS(Int)= 0.00000312 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74829 -0.00095 -0.00387 -0.00085 -0.00472 2.74357 R2 2.05858 -0.00035 -0.00242 0.00061 -0.00181 2.05678 R3 2.06552 -0.00010 -0.00239 0.00009 -0.00230 2.06322 R4 2.06363 0.00003 -0.00194 -0.00052 -0.00246 2.06117 R5 2.46185 0.00017 0.00064 -0.00117 -0.00053 2.46132 R6 2.63011 -0.00021 -0.00062 0.00055 -0.00007 2.63004 R7 2.06298 -0.00005 -0.00018 0.00001 -0.00017 2.06280 R8 2.69185 -0.00006 0.00004 -0.00034 -0.00030 2.69155 R9 2.69085 0.00002 0.00023 -0.00030 -0.00008 2.69077 R10 2.60918 -0.00005 -0.00008 0.00023 0.00014 2.60932 R11 2.04722 0.00003 0.00001 0.00002 0.00003 2.04725 R12 2.70922 0.00035 0.00010 -0.00022 -0.00013 2.70910 R13 2.55770 -0.00013 -0.00014 0.00011 -0.00003 2.55767 R14 2.73175 -0.00003 0.00019 -0.00033 -0.00014 2.73162 R15 2.48144 0.00027 -0.00009 0.00046 0.00036 2.48180 R16 2.60123 -0.00006 -0.00014 0.00019 0.00005 2.60127 R17 2.53455 -0.00001 -0.00005 0.00015 0.00009 2.53465 R18 2.04418 0.00001 0.00003 0.00000 0.00003 2.04420 R19 2.70278 0.00004 0.00015 -0.00016 -0.00001 2.70277 R20 2.05868 -0.00000 -0.00001 0.00001 0.00001 2.05869 R21 2.07158 -0.00000 -0.00002 0.00003 0.00001 2.07159 R22 2.07157 -0.00000 -0.00002 0.00002 0.00001 2.07157 R23 2.74008 0.00011 0.00004 -0.00017 -0.00014 2.73994 R24 2.05810 0.00001 -0.00000 0.00003 0.00003 2.05812 R25 2.05892 0.00000 0.00016 -0.00000 0.00016 2.05908 R26 2.05929 -0.00009 -0.00015 0.00001 -0.00015 2.05915 R27 2.70238 0.00005 0.00012 -0.00014 -0.00002 2.70236 R28 2.05912 0.00000 -0.00001 0.00002 0.00001 2.05912 R29 2.07122 0.00011 0.00031 0.00005 0.00036 2.07158 R30 2.07203 -0.00012 -0.00035 -0.00000 -0.00035 2.07167 A1 1.84660 -0.00002 0.00009 0.00578 0.00586 1.85247 A2 1.92299 0.00022 -0.00074 0.00390 0.00315 1.92614 A3 1.89122 0.00030 0.00177 -0.00763 -0.00586 1.88536 A4 1.92852 0.00011 0.00189 0.00097 0.00285 1.93136 A5 1.92938 -0.00019 -0.00042 -0.00062 -0.00104 1.92834 A6 1.94243 -0.00041 -0.00246 -0.00215 -0.00461 1.93781 A7 2.08321 -0.00031 -0.00290 0.00925 0.00635 2.08956 A8 2.13010 -0.00022 -0.00121 0.00053 -0.00068 2.12942 A9 2.04962 0.00005 0.00018 -0.00057 -0.00039 2.04924 A10 2.10342 0.00017 0.00104 0.00004 0.00108 2.10451 A11 2.05577 -0.00003 -0.00004 -0.00037 -0.00041 2.05537 A12 2.12652 0.00002 -0.00002 0.00041 0.00039 2.12691 A13 2.10089 0.00000 0.00005 -0.00004 0.00002 2.10091 A14 2.10742 0.00004 -0.00000 -0.00000 0.00000 2.10742 A15 2.07955 -0.00002 -0.00009 0.00015 0.00006 2.07961 A16 2.09621 -0.00002 0.00009 -0.00015 -0.00006 2.09615 A17 2.08103 -0.00001 -0.00008 0.00011 0.00003 2.08106 A18 2.17903 -0.00038 0.00013 -0.00050 -0.00036 2.17866 A19 2.02312 0.00039 -0.00005 0.00039 0.00033 2.02346 A20 2.08992 -0.00013 0.00013 -0.00020 -0.00007 2.08985 A21 2.21398 0.00063 -0.00021 0.00049 0.00028 2.21426 A22 1.97928 -0.00051 0.00008 -0.00029 -0.00021 1.97907 A23 2.09856 0.00008 -0.00010 0.00016 0.00005 2.09861 A24 1.98599 -0.00010 0.00003 0.00005 0.00009 1.98608 A25 2.19863 0.00003 0.00007 -0.00021 -0.00014 2.19849 A26 2.08853 0.00002 -0.00000 -0.00002 -0.00002 2.08851 A27 2.08026 -0.00001 -0.00005 0.00019 0.00013 2.08039 A28 2.11439 -0.00001 0.00006 -0.00017 -0.00011 2.11428 A29 2.06917 -0.00001 -0.00011 0.00004 -0.00007 2.06910 A30 1.83978 -0.00000 -0.00002 0.00003 0.00002 1.83980 A31 1.93603 -0.00001 -0.00013 0.00013 -0.00001 1.93602 A32 1.93606 -0.00000 0.00002 0.00002 0.00005 1.93611 A33 1.91450 0.00001 0.00013 -0.00011 0.00003 1.91453 A34 1.91468 -0.00000 -0.00005 -0.00002 -0.00007 1.91461 A35 1.92119 0.00001 0.00004 -0.00006 -0.00002 1.92117 A36 2.21661 0.00074 -0.00013 0.00014 0.00001 2.21662 A37 1.80915 -0.00005 0.00005 -0.00001 0.00004 1.80919 A38 1.92729 0.00002 -0.00042 0.00035 -0.00007 1.92722 A39 1.92645 0.00008 0.00035 0.00001 0.00036 1.92682 A40 1.93356 -0.00003 -0.00013 -0.00013 -0.00026 1.93329 A41 1.93317 -0.00002 0.00016 -0.00016 0.00000 1.93317 A42 1.93104 0.00000 -0.00001 -0.00005 -0.00006 1.93099 A43 2.07360 -0.00014 0.00007 -0.00009 -0.00003 2.07358 A44 1.84168 0.00001 -0.00004 0.00004 -0.00001 1.84168 A45 1.93627 0.00005 0.00011 0.00021 0.00032 1.93658 A46 1.93680 -0.00007 -0.00023 -0.00008 -0.00031 1.93650 A47 1.91383 -0.00013 -0.00102 -0.00011 -0.00112 1.91270 A48 1.91075 0.00014 0.00111 0.00001 0.00112 1.91186 A49 1.92279 0.00000 0.00007 -0.00006 0.00000 1.92280 D1 -2.66230 -0.00002 -0.03240 0.17315 0.14073 -2.52158 D2 -0.57746 0.00023 -0.03048 0.17975 0.14928 -0.42818 D3 1.55146 0.00006 -0.03285 0.17463 0.14179 1.69325 D4 -3.07799 -0.00016 -0.01043 0.00630 -0.00414 -3.08213 D5 0.07247 -0.00018 -0.01193 0.00623 -0.00570 0.06676 D6 -3.11948 -0.00008 -0.00515 0.00209 -0.00305 -3.12253 D7 0.02130 -0.00009 -0.00526 0.00157 -0.00370 0.01761 D8 0.01298 -0.00007 -0.00360 0.00216 -0.00144 0.01154 D9 -3.12942 -0.00007 -0.00372 0.00163 -0.00209 -3.13151 D10 3.13865 0.00002 0.00148 -0.00057 0.00090 3.13956 D11 -0.00174 0.00001 0.00048 0.00031 0.00078 -0.00095 D12 -0.00214 0.00003 0.00159 -0.00005 0.00154 -0.00060 D13 3.14066 0.00002 0.00059 0.00083 0.00142 -3.14111 D14 -3.14141 0.00001 0.00033 0.00026 0.00058 -3.14083 D15 -0.00137 0.00003 0.00147 0.00038 0.00185 0.00048 D16 -0.00065 0.00000 0.00021 -0.00029 -0.00008 -0.00073 D17 3.13939 0.00003 0.00135 -0.00017 0.00119 3.14058 D18 0.00293 -0.00003 -0.00169 0.00093 -0.00076 0.00216 D19 -3.13757 -0.00005 -0.00324 0.00180 -0.00145 -3.13902 D20 -3.13988 -0.00002 -0.00068 0.00004 -0.00064 -3.14052 D21 0.00281 -0.00004 -0.00223 0.00091 -0.00133 0.00148 D22 -0.00106 -0.00000 0.00008 -0.00146 -0.00138 -0.00243 D23 3.14009 0.00002 0.00071 -0.00014 0.00057 3.14066 D24 3.13954 0.00002 0.00150 -0.00225 -0.00075 3.13878 D25 -0.00250 0.00004 0.00212 -0.00093 0.00119 -0.00131 D26 -0.00381 0.00005 0.00309 -0.00129 0.00180 -0.00201 D27 3.13885 0.00003 0.00158 -0.00044 0.00114 3.13998 D28 -0.00170 0.00003 0.00170 0.00114 0.00283 0.00113 D29 3.13967 0.00004 0.00189 0.00103 0.00292 -3.14060 D30 3.14028 0.00002 0.00115 -0.00002 0.00114 3.14142 D31 -0.00154 0.00002 0.00134 -0.00012 0.00122 -0.00031 D32 -0.00631 -0.00000 0.00203 -0.00942 -0.00739 -0.01369 D33 3.13487 0.00002 0.00262 -0.00817 -0.00555 3.12932 D34 0.00251 -0.00003 -0.00181 -0.00026 -0.00207 0.00044 D35 -3.13751 -0.00006 -0.00298 -0.00039 -0.00337 -3.14087 D36 -3.13883 -0.00004 -0.00203 -0.00014 -0.00217 -3.14100 D37 0.00434 -0.00007 -0.00320 -0.00026 -0.00346 0.00088 D38 -3.13626 -0.00004 -0.00204 0.00289 0.00085 -3.13541 D39 0.00509 -0.00003 -0.00184 0.00278 0.00094 0.00603 D40 3.13256 0.00004 0.00478 -0.00313 0.00165 3.13422 D41 -1.07958 0.00005 0.00486 -0.00317 0.00169 -1.07789 D42 1.06129 0.00005 0.00483 -0.00314 0.00169 1.06299 D43 -3.13317 -0.00000 -0.00343 0.00808 0.00465 -3.12851 D44 -1.06153 -0.00006 -0.00375 0.00809 0.00433 -1.05719 D45 1.07923 0.00001 -0.00381 0.00827 0.00446 1.08369 D46 3.13934 0.00010 0.00244 0.00047 0.00291 -3.14094 D47 -1.07237 -0.00002 0.00126 0.00047 0.00173 -1.07064 D48 1.07125 -0.00003 0.00126 0.00048 0.00174 1.07299 Item Value Threshold Converged? Maximum Force 0.000948 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.272176 0.001800 NO RMS Displacement 0.041246 0.001200 NO Predicted change in Energy=-3.265952D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015926 -0.015130 -0.000648 2 8 0 0.011889 0.019565 1.450505 3 6 0 1.154890 0.009616 2.074913 4 6 0 1.236426 -0.028565 3.463757 5 6 0 2.533055 -0.012498 4.052954 6 6 0 2.685472 -0.045960 5.424900 7 6 0 1.519887 -0.100085 6.257768 8 6 0 0.206859 -0.115772 5.653444 9 6 0 0.073558 -0.080307 4.283839 10 1 0 -0.901866 -0.090766 3.816279 11 8 0 -0.797021 -0.166180 6.541537 12 6 0 -2.141010 -0.193709 6.053137 13 1 0 -2.770742 -0.240959 6.940842 14 1 0 -2.370079 0.715821 5.485665 15 1 0 -2.313290 -1.079215 5.430307 16 8 0 1.490317 -0.137789 7.570204 17 6 0 2.628192 -0.148975 8.468743 18 1 0 2.174489 -0.196682 9.457703 19 1 0 3.248664 -1.025751 8.285578 20 1 0 3.211075 0.764598 8.354825 21 8 0 3.874605 -0.031236 6.071123 22 6 0 5.077550 0.020226 5.299595 23 1 0 5.889865 0.022292 6.025856 24 1 0 5.165879 -0.859749 4.651854 25 1 0 5.119646 0.936865 4.699732 26 1 0 3.404301 0.027506 3.410307 27 1 0 2.060426 0.039565 1.466085 28 1 0 -0.858912 0.603899 -0.301964 29 1 0 0.916938 0.379685 -0.407997 30 1 0 -0.171666 -1.049236 -0.310567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.451834 0.000000 3 C 2.383144 1.302473 0.000000 4 C 3.683838 2.356903 1.391759 0.000000 5 C 4.788423 3.623540 2.410907 1.424309 0.000000 6 C 6.060946 4.790423 3.683501 2.438466 1.380792 7 C 6.444665 5.039657 4.200182 2.809264 2.428041 8 C 5.659374 4.209635 3.704101 2.421228 2.825495 9 C 4.285917 2.835764 2.461040 1.423895 2.471241 10 H 3.919125 2.538505 2.696790 2.168048 3.443954 11 O 6.590380 5.158241 4.877663 3.691420 4.160057 12 C 6.418425 5.085732 5.170160 4.259018 5.087283 13 H 7.471565 6.160739 6.257046 5.309673 6.043372 14 H 6.014645 4.737200 4.955538 4.201084 5.159829 15 H 5.992114 4.738418 4.946968 4.191858 5.149956 16 O 7.720208 6.297715 5.507491 4.115737 3.670701 17 C 8.873548 7.491936 6.563294 5.196287 4.418922 18 H 9.710370 8.296916 7.455717 6.069235 5.419760 19 H 8.963282 7.634632 6.635377 5.319157 4.410655 20 H 8.990852 7.645880 6.650953 5.333937 4.423763 21 O 7.211303 6.022729 4.834068 3.709225 2.423451 22 C 7.351008 6.362108 5.077987 4.257571 2.833662 23 H 8.437921 7.448788 6.166855 5.312385 3.893807 24 H 7.015002 6.130696 4.846076 4.188441 2.829890 25 H 7.026660 6.122752 4.844456 4.187969 2.830206 26 H 4.830567 3.917824 2.615998 2.169258 1.083358 27 H 2.542741 2.048694 1.091588 2.162015 2.630205 28 H 1.088400 2.042275 3.171453 4.355583 5.554340 29 H 1.091809 2.098292 2.521590 3.906305 4.760853 30 H 1.090724 2.068189 2.927701 4.155720 5.237428 6 7 8 9 10 6 C 0.000000 7 C 1.433592 0.000000 8 C 2.490106 1.445509 0.000000 9 C 2.850490 2.447173 1.376533 0.000000 10 H 3.931750 3.438872 2.145943 1.081745 0.000000 11 O 3.659111 2.335157 1.341278 2.421256 2.728317 12 C 4.869439 3.667807 2.382922 2.836826 2.559220 13 H 5.666248 4.346945 3.246409 3.895576 3.643919 14 H 5.112983 4.048912 2.712989 2.837176 2.364970 15 H 5.104436 4.041860 2.707243 2.830061 2.360982 16 O 2.457469 1.313310 2.306885 3.579204 4.451595 17 C 3.046124 2.473689 3.713470 4.903497 5.840386 18 H 4.067839 3.267632 4.283748 5.585367 6.426573 19 H 3.075817 2.820911 4.124168 5.195101 6.170553 20 H 3.085080 2.829388 4.134951 5.208723 6.184361 21 O 1.353462 2.363107 3.692420 4.200566 5.282286 22 C 2.396272 3.686398 4.885421 5.107035 6.161652 23 H 3.260973 4.377838 5.696869 6.072445 7.143012 24 H 2.722549 4.055774 5.113566 5.164755 6.173091 25 H 2.723420 4.057216 5.114009 5.164360 6.172124 26 H 2.140256 3.416917 3.908430 3.445073 4.326878 27 H 4.008767 4.824097 4.581901 3.449892 3.783593 28 H 6.766236 7.013156 6.092674 4.729400 4.176641 29 H 6.109957 6.710153 6.122970 4.789177 4.623190 30 H 6.485783 6.848741 6.048476 4.701864 4.299153 11 12 13 14 15 11 O 0.000000 12 C 1.430244 0.000000 13 H 2.015095 1.089411 0.000000 14 H 2.089810 1.096240 1.787036 0.000000 15 H 2.089865 1.096229 1.787079 1.796788 0.000000 16 O 2.508162 3.935880 4.308522 4.469520 4.464624 17 C 3.930203 5.346254 5.611722 5.884669 5.875005 18 H 4.163511 5.496782 5.549041 6.104330 6.094173 19 H 4.488664 5.892764 6.217512 6.514818 6.252260 20 H 4.496575 5.904314 6.228372 6.275646 6.516982 21 O 4.697190 6.017835 6.705299 6.316402 6.308641 22 C 6.007308 7.260936 8.022318 7.482356 7.473311 23 H 6.709389 8.033826 8.712785 8.306592 8.298178 24 H 6.293498 7.469794 8.283255 7.743922 7.522774 25 H 6.294117 7.471748 8.286619 7.534091 7.736075 26 H 5.243398 6.146865 7.118138 6.174492 6.164095 27 H 5.828169 6.224751 7.306972 6.020276 6.008005 28 H 6.886970 6.532017 7.538376 5.982708 6.148741 29 H 7.178555 7.171197 8.245581 6.756680 6.829975 30 H 6.937016 6.716172 7.745414 6.445522 6.127405 16 17 18 19 20 16 O 0.000000 17 C 1.449916 0.000000 18 H 2.008535 1.089111 0.000000 19 H 2.095714 1.089620 1.793065 0.000000 20 H 2.095456 1.089653 1.793017 1.792081 0.000000 21 O 2.818409 2.704809 3.792979 2.506925 2.507771 22 C 4.248396 4.008925 5.075891 3.654447 3.656808 23 H 4.665475 4.078670 5.062563 3.630521 3.626435 24 H 4.748446 4.638286 5.699495 4.111839 4.491297 25 H 4.750423 4.646702 5.709393 4.495635 4.126987 26 H 4.582073 5.120670 6.175248 4.990174 5.002888 27 H 6.133249 7.028166 7.995923 7.003734 7.021709 28 H 8.248636 9.468474 10.251514 9.657836 9.567162 29 H 8.015499 9.055627 9.962212 9.109909 9.066326 30 H 8.105521 9.258831 10.082182 9.251643 9.477443 21 22 23 24 25 21 O 0.000000 22 C 1.430027 0.000000 23 H 2.016479 1.089640 0.000000 24 H 2.090011 1.096232 1.786066 0.000000 25 H 2.089990 1.096283 1.785578 1.797846 0.000000 26 H 2.702698 2.523732 3.608207 2.330626 2.330656 27 H 4.950013 4.878443 5.954529 4.538913 4.540974 28 H 7.964033 8.182892 9.269604 7.936037 7.801985 29 H 7.134119 7.072235 8.139546 6.722484 6.637929 30 H 7.624605 7.757057 8.834058 7.290467 7.552858 26 27 28 29 30 26 H 0.000000 27 H 2.363503 0.000000 28 H 5.682268 3.459336 0.000000 29 H 4.570608 2.221583 1.793086 0.000000 30 H 5.271794 3.053558 1.790318 1.798991 0.000000 Stoichiometry C11H15O4(1+) Framework group C1[X(C11H15O4)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.956145 -0.758970 0.037411 2 8 0 -3.620388 -0.194700 -0.034536 3 6 0 -2.584075 -0.983325 -0.010833 4 6 0 -1.282338 -0.490925 -0.006907 5 6 0 -0.215867 -1.435006 -0.004234 6 6 0 1.099286 -1.014343 -0.002713 7 6 0 1.385069 0.390474 -0.001148 8 6 0 0.298095 1.343351 -0.004238 9 6 0 -1.007151 0.906124 -0.007317 10 1 0 -1.831659 1.606375 -0.010319 11 8 0 0.700191 2.622938 -0.003574 12 6 0 -0.293418 3.651683 0.001318 13 1 0 0.260858 4.589520 0.008693 14 1 0 -0.916906 3.598105 -0.898756 15 1 0 -0.920634 3.586084 0.897987 16 8 0 2.571733 0.953153 0.001375 17 6 0 3.856247 0.280867 0.018998 18 1 0 4.574757 1.099286 0.028817 19 1 0 3.953601 -0.329558 0.916314 20 1 0 3.977901 -0.329243 -0.875603 21 8 0 2.174003 -1.837048 -0.003023 22 6 0 1.959492 -3.250895 -0.002547 23 1 0 2.953784 -3.696652 -0.002232 24 1 0 1.415735 -3.564685 0.896112 25 1 0 1.416917 -3.565399 -0.901733 26 1 0 -0.447826 -2.493240 -0.004423 27 1 0 -2.771043 -2.058737 -0.000958 28 1 0 -5.583163 -0.133769 -0.595509 29 1 0 -4.952831 -1.789961 -0.321885 30 1 0 -5.288977 -0.707096 1.074817 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7542039 0.4075746 0.2664153 Standard basis: 6-31G(d) (6D, 7F) There are 255 symmetry adapted cartesian basis functions of A symmetry. There are 255 symmetry adapted basis functions of A symmetry. 255 basis functions, 480 primitive gaussians, 255 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1016.1777461638 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 255 RedAO= T EigKep= 3.63D-04 NBF= 255 NBsUse= 255 1.00D-06 EigRej= -1.00D+00 NBFU= 255 Initial guess from the checkpoint file: "/scratch/webmo-13362/537551/Gau-24135.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000543 0.000129 -0.000350 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -728.804969198 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000165641 0.000250917 0.001012494 2 8 -0.000266395 -0.000259766 -0.000027981 3 6 0.000149661 0.000094025 0.000034592 4 6 -0.000024136 0.000101731 -0.000056444 5 6 0.000049338 -0.000067399 0.000049703 6 6 0.000048825 -0.000021749 -0.000062801 7 6 -0.000031630 0.000095919 0.000013142 8 6 -0.000028900 0.000105672 0.000001795 9 6 0.000006600 0.000037176 0.000033438 10 1 0.000012427 -0.000033662 -0.000001130 11 8 0.000068477 -0.000125819 0.000023356 12 6 -0.000039521 0.000069104 -0.000005405 13 1 0.000006087 0.000016369 0.000001103 14 1 0.000010080 -0.000010136 -0.000010468 15 1 0.000001308 -0.000011341 0.000016978 16 8 -0.000084515 -0.000104688 -0.000021306 17 6 0.000018244 0.000059049 0.000123803 18 1 -0.000015176 0.000003817 0.000000003 19 1 -0.000024140 0.000010887 0.000040484 20 1 -0.000015972 -0.000035572 0.000025673 21 8 0.000013949 -0.000042704 -0.000144317 22 6 0.000016342 0.000096905 -0.000039700 23 1 0.000002905 -0.000042081 -0.000002091 24 1 0.000017467 -0.000015178 0.000009047 25 1 -0.000025639 -0.000020461 -0.000008897 26 1 0.000007479 0.000034233 -0.000007099 27 1 -0.000021684 -0.000011987 -0.000006789 28 1 -0.000462108 0.000330861 -0.000151755 29 1 0.000620998 0.000222811 -0.000411595 30 1 -0.000176013 -0.000726930 -0.000427831 ------------------------------------------------------------------- Cartesian Forces: Max 0.001012494 RMS 0.000187008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000835936 RMS 0.000152032 Search for a local minimum. Step number 8 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -3.51D-05 DEPred=-3.27D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.50D-01 DXNew= 1.0962D+00 7.5126D-01 Trust test= 1.07D+00 RLast= 2.50D-01 DXMaxT set to 7.51D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00022 0.01002 0.01175 0.01296 0.01590 Eigenvalues --- 0.01637 0.01795 0.01880 0.01963 0.01984 Eigenvalues --- 0.02078 0.02093 0.02157 0.02196 0.02301 Eigenvalues --- 0.02425 0.02476 0.02570 0.02839 0.10067 Eigenvalues --- 0.10077 0.10118 0.10282 0.10648 0.10689 Eigenvalues --- 0.10698 0.10792 0.15875 0.15958 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16010 0.16033 Eigenvalues --- 0.16525 0.17584 0.22285 0.23475 0.23489 Eigenvalues --- 0.24987 0.24996 0.25000 0.25000 0.25000 Eigenvalues --- 0.25001 0.25004 0.27180 0.30541 0.31506 Eigenvalues --- 0.34103 0.34106 0.34106 0.34177 0.34622 Eigenvalues --- 0.34770 0.34855 0.34870 0.34884 0.34917 Eigenvalues --- 0.35577 0.35784 0.36325 0.37413 0.38298 Eigenvalues --- 0.39970 0.40913 0.40924 0.40968 0.41328 Eigenvalues --- 0.43300 0.46850 0.47438 0.49454 0.54204 Eigenvalues --- 0.56946 0.60780 0.66173 0.75688 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-3.15921748D-05. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 2.09510 -0.35957 -0.12288 -0.61265 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.05892560 RMS(Int)= 0.01049270 Iteration 2 RMS(Cart)= 0.01859780 RMS(Int)= 0.00052240 Iteration 3 RMS(Cart)= 0.00058835 RMS(Int)= 0.00001263 Iteration 4 RMS(Cart)= 0.00000055 RMS(Int)= 0.00001262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74357 -0.00003 -0.00542 0.00205 -0.00337 2.74020 R2 2.05678 0.00059 -0.00227 0.00317 0.00091 2.05768 R3 2.06322 0.00076 -0.00345 0.00349 0.00004 2.06326 R4 2.06117 0.00084 -0.00409 0.00346 -0.00063 2.06054 R5 2.46132 0.00010 -0.00146 -0.00008 -0.00153 2.45978 R6 2.63004 -0.00002 0.00029 0.00027 0.00056 2.63060 R7 2.06280 -0.00001 -0.00012 0.00007 -0.00005 2.06276 R8 2.69155 -0.00000 -0.00050 0.00010 -0.00040 2.69115 R9 2.69077 -0.00002 -0.00025 -0.00009 -0.00034 2.69043 R10 2.60932 -0.00003 0.00031 0.00001 0.00033 2.60964 R11 2.04725 0.00001 0.00001 -0.00002 -0.00000 2.04725 R12 2.70910 0.00025 -0.00056 0.00013 -0.00043 2.70867 R13 2.55767 -0.00007 0.00012 0.00004 0.00016 2.55783 R14 2.73162 -0.00003 -0.00031 -0.00005 -0.00036 2.73126 R15 2.48180 0.00017 0.00050 0.00001 0.00052 2.48231 R16 2.60127 -0.00002 0.00019 0.00004 0.00022 2.60150 R17 2.53465 -0.00002 0.00020 -0.00002 0.00018 2.53483 R18 2.04420 -0.00001 0.00004 -0.00005 -0.00001 2.04419 R19 2.70277 0.00002 -0.00014 -0.00001 -0.00015 2.70262 R20 2.05869 -0.00000 0.00002 -0.00001 0.00001 2.05870 R21 2.07159 -0.00001 0.00004 -0.00001 0.00003 2.07162 R22 2.07157 -0.00000 0.00002 0.00001 0.00002 2.07160 R23 2.73994 0.00009 -0.00034 0.00008 -0.00026 2.73968 R24 2.05812 0.00001 0.00003 -0.00000 0.00003 2.05815 R25 2.05908 -0.00003 0.00020 -0.00011 0.00008 2.05917 R26 2.05915 -0.00004 -0.00008 0.00006 -0.00003 2.05912 R27 2.70236 0.00003 -0.00014 0.00001 -0.00013 2.70223 R28 2.05912 0.00000 0.00001 -0.00000 0.00001 2.05913 R29 2.07158 0.00001 0.00035 -0.00022 0.00013 2.07171 R30 2.07167 -0.00001 -0.00031 0.00022 -0.00009 2.07158 A1 1.85247 -0.00011 0.00885 -0.00160 0.00721 1.85968 A2 1.92614 0.00018 0.00464 0.00058 0.00517 1.93131 A3 1.88536 0.00028 -0.01151 0.00139 -0.01013 1.87523 A4 1.93136 -0.00006 0.00389 -0.00175 0.00206 1.93343 A5 1.92834 -0.00013 -0.00044 -0.00030 -0.00073 1.92761 A6 1.93781 -0.00014 -0.00504 0.00162 -0.00344 1.93438 A7 2.08956 -0.00015 0.01109 -0.00028 0.01081 2.10037 A8 2.12942 0.00001 -0.00049 0.00078 0.00029 2.12971 A9 2.04924 -0.00002 -0.00050 -0.00018 -0.00069 2.04855 A10 2.10451 0.00001 0.00100 -0.00061 0.00039 2.10489 A11 2.05537 -0.00000 -0.00067 0.00004 -0.00062 2.05475 A12 2.12691 0.00002 0.00060 0.00004 0.00064 2.12755 A13 2.10091 -0.00002 0.00007 -0.00009 -0.00002 2.10089 A14 2.10742 0.00004 -0.00010 0.00011 0.00002 2.10744 A15 2.07961 -0.00002 0.00019 -0.00006 0.00013 2.07974 A16 2.09615 -0.00002 -0.00009 -0.00005 -0.00015 2.09601 A17 2.08106 -0.00002 0.00010 -0.00005 0.00005 2.08111 A18 2.17866 -0.00026 -0.00013 -0.00015 -0.00029 2.17838 A19 2.02346 0.00028 0.00003 0.00021 0.00024 2.02369 A20 2.08985 -0.00009 -0.00002 -0.00010 -0.00012 2.08973 A21 2.21426 0.00048 -0.00032 0.00051 0.00019 2.21445 A22 1.97907 -0.00038 0.00034 -0.00041 -0.00007 1.97900 A23 2.09861 0.00007 0.00001 0.00013 0.00014 2.09876 A24 1.98608 -0.00011 0.00030 -0.00024 0.00006 1.98614 A25 2.19849 0.00004 -0.00031 0.00010 -0.00020 2.19829 A26 2.08851 0.00001 -0.00005 -0.00001 -0.00006 2.08845 A27 2.08039 -0.00001 0.00026 -0.00003 0.00023 2.08062 A28 2.11428 -0.00000 -0.00020 0.00004 -0.00017 2.11412 A29 2.06910 0.00002 -0.00006 0.00013 0.00007 2.06917 A30 1.83980 -0.00001 0.00006 -0.00004 0.00002 1.83982 A31 1.93602 -0.00000 0.00002 0.00005 0.00007 1.93609 A32 1.93611 -0.00001 0.00015 -0.00005 0.00009 1.93620 A33 1.91453 0.00001 -0.00005 -0.00003 -0.00008 1.91445 A34 1.91461 0.00000 -0.00010 0.00004 -0.00006 1.91455 A35 1.92117 0.00001 -0.00008 0.00003 -0.00005 1.92112 A36 2.21662 0.00056 -0.00097 0.00060 -0.00037 2.21625 A37 1.80919 -0.00004 0.00020 -0.00012 0.00008 1.80927 A38 1.92722 0.00003 0.00001 0.00020 0.00021 1.92743 A39 1.92682 0.00004 0.00026 -0.00013 0.00014 1.92695 A40 1.93329 -0.00002 -0.00024 0.00004 -0.00020 1.93309 A41 1.93317 -0.00001 -0.00004 -0.00006 -0.00010 1.93307 A42 1.93099 0.00001 -0.00016 0.00006 -0.00011 1.93088 A43 2.07358 -0.00009 0.00015 -0.00003 0.00012 2.07370 A44 1.84168 0.00001 -0.00001 0.00002 0.00001 1.84169 A45 1.93658 -0.00000 0.00040 -0.00020 0.00020 1.93678 A46 1.93650 -0.00001 -0.00025 0.00022 -0.00004 1.93646 A47 1.91270 -0.00003 -0.00096 0.00049 -0.00047 1.91223 A48 1.91186 0.00004 0.00085 -0.00051 0.00034 1.91220 A49 1.92280 0.00000 -0.00003 -0.00001 -0.00004 1.92276 D1 -2.52158 0.00005 0.24707 0.00106 0.24805 -2.27353 D2 -0.42818 0.00001 0.25938 -0.00167 0.25776 -0.17042 D3 1.69325 0.00012 0.24868 0.00155 0.25026 1.94351 D4 -3.08213 -0.00019 0.00367 -0.00357 0.00009 -3.08203 D5 0.06676 -0.00016 0.00283 -0.00134 0.00149 0.06826 D6 -3.12253 -0.00004 0.00027 0.00068 0.00095 -3.12158 D7 0.01761 -0.00004 -0.00083 0.00121 0.00037 0.01798 D8 0.01154 -0.00007 0.00112 -0.00162 -0.00050 0.01104 D9 -3.13151 -0.00007 0.00002 -0.00110 -0.00107 -3.13258 D10 3.13956 0.00001 0.00028 -0.00009 0.00019 3.13975 D11 -0.00095 0.00001 0.00043 0.00045 0.00088 -0.00007 D12 -0.00060 0.00001 0.00136 -0.00061 0.00075 0.00015 D13 -3.14111 0.00001 0.00151 -0.00007 0.00145 -3.13966 D14 -3.14083 0.00000 0.00045 -0.00016 0.00029 -3.14054 D15 0.00048 0.00001 0.00168 -0.00068 0.00101 0.00149 D16 -0.00073 0.00001 -0.00068 0.00038 -0.00030 -0.00104 D17 3.14058 0.00001 0.00055 -0.00013 0.00042 3.14100 D18 0.00216 -0.00002 0.00029 -0.00002 0.00027 0.00243 D19 -3.13902 -0.00001 -0.00037 0.00104 0.00067 -3.13834 D20 -3.14052 -0.00002 0.00014 -0.00057 -0.00043 -3.14096 D21 0.00148 -0.00001 -0.00052 0.00049 -0.00003 0.00145 D22 -0.00243 0.00001 -0.00256 0.00086 -0.00169 -0.00413 D23 3.14066 0.00000 0.00015 -0.00042 -0.00027 3.14039 D24 3.13878 0.00001 -0.00195 -0.00011 -0.00206 3.13672 D25 -0.00131 -0.00000 0.00076 -0.00140 -0.00064 -0.00195 D26 -0.00201 0.00001 0.00091 -0.00106 -0.00015 -0.00216 D27 3.13998 0.00002 0.00027 -0.00002 0.00025 3.14023 D28 0.00113 0.00001 0.00325 -0.00110 0.00215 0.00328 D29 -3.14060 -0.00000 0.00341 -0.00181 0.00160 -3.13899 D30 3.14142 0.00001 0.00088 0.00003 0.00091 -3.14086 D31 -0.00031 0.00000 0.00105 -0.00069 0.00036 0.00005 D32 -0.01369 0.00003 -0.01344 0.00184 -0.01160 -0.02529 D33 3.12932 0.00003 -0.01088 0.00063 -0.01025 3.11907 D34 0.00044 -0.00002 -0.00160 0.00047 -0.00114 -0.00070 D35 -3.14087 -0.00002 -0.00286 0.00099 -0.00187 3.14044 D36 -3.14100 -0.00001 -0.00179 0.00127 -0.00052 -3.14152 D37 0.00088 -0.00001 -0.00305 0.00179 -0.00125 -0.00038 D38 -3.13541 -0.00004 0.00342 -0.00115 0.00227 -3.13314 D39 0.00603 -0.00005 0.00360 -0.00191 0.00169 0.00772 D40 3.13422 0.00003 -0.00152 0.00054 -0.00098 3.13323 D41 -1.07789 0.00003 -0.00153 0.00050 -0.00103 -1.07892 D42 1.06299 0.00004 -0.00151 0.00054 -0.00098 1.06201 D43 -3.12851 -0.00001 0.01055 -0.00079 0.00976 -3.11875 D44 -1.05719 -0.00005 0.01039 -0.00072 0.00967 -1.04753 D45 1.08369 0.00001 0.01037 -0.00060 0.00977 1.09346 D46 -3.14094 0.00002 0.00319 -0.00194 0.00126 -3.13968 D47 -1.07064 -0.00001 0.00226 -0.00145 0.00081 -1.06983 D48 1.07299 -0.00002 0.00232 -0.00146 0.00086 1.07385 Item Value Threshold Converged? Maximum Force 0.000836 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.483918 0.001800 NO RMS Displacement 0.075422 0.001200 NO Predicted change in Energy=-1.564683D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022791 -0.020382 -0.000600 2 8 0 0.018015 0.014536 1.448458 3 6 0 1.159264 0.009707 2.074438 4 6 0 1.238998 -0.027820 3.463701 5 6 0 2.534836 -0.004736 4.053888 6 6 0 2.686330 -0.037359 5.426130 7 6 0 1.520612 -0.098102 6.257962 8 6 0 0.208344 -0.119101 5.652601 9 6 0 0.075882 -0.084909 4.282763 10 1 0 -0.899182 -0.101069 3.814629 11 8 0 -0.796210 -0.173491 6.539844 12 6 0 -2.139492 -0.209298 6.050273 13 1 0 -2.769770 -0.259494 6.937435 14 1 0 -2.373455 0.698408 5.481849 15 1 0 -2.306115 -1.096304 5.428015 16 8 0 1.489992 -0.136292 7.570633 17 6 0 2.627441 -0.154824 8.469365 18 1 0 2.173462 -0.210591 9.457794 19 1 0 3.248084 -1.030105 8.279493 20 1 0 3.210457 0.759582 8.363221 21 8 0 3.875073 -0.015428 6.073045 22 6 0 5.078147 0.043205 5.302358 23 1 0 5.890003 0.048891 6.029122 24 1 0 5.171989 -0.835852 4.654030 25 1 0 5.115500 0.960426 4.703159 26 1 0 3.406450 0.040629 3.412098 27 1 0 2.065248 0.044841 1.466598 28 1 0 -0.691626 0.780662 -0.311480 29 1 0 0.975728 0.125010 -0.417631 30 1 0 -0.427744 -0.989667 -0.292913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450052 0.000000 3 C 2.388292 1.301662 0.000000 4 C 3.686943 2.356650 1.392055 0.000000 5 C 4.793805 3.622572 2.410525 1.424096 0.000000 6 C 6.065395 4.790039 3.683475 2.438440 1.380965 7 C 6.446528 5.040021 4.200484 2.809295 2.428025 8 C 5.658785 4.210571 3.704604 2.421129 2.825159 9 C 4.284985 2.836640 2.461578 1.423714 2.470884 10 H 3.915423 2.540350 2.697727 2.168025 3.443691 11 O 6.587793 5.159509 4.878246 3.691334 4.159846 12 C 6.413203 5.087400 5.170785 4.258813 5.086918 13 H 7.465883 6.162444 6.257677 5.309494 6.043062 14 H 6.008288 4.738677 4.956295 4.201208 5.159923 15 H 5.986738 4.740509 4.947584 4.191422 5.149228 16 O 7.721755 6.298451 5.508071 4.116024 3.671035 17 C 8.875928 7.492057 6.563360 5.196208 4.418997 18 H 9.711895 8.297355 7.455941 6.069248 5.419886 19 H 8.959804 7.628084 6.629259 5.313460 4.406341 20 H 9.000874 7.652498 6.657214 5.339658 4.428430 21 O 7.216823 6.022010 4.833747 3.709140 2.423499 22 C 7.358326 6.360684 5.077227 4.257319 2.833621 23 H 8.445323 7.447410 6.166113 5.312167 3.893786 24 H 7.022557 6.128809 4.844711 4.187866 2.829400 25 H 7.034867 6.121449 4.844156 4.188097 2.830710 26 H 4.838380 3.916383 2.615365 2.169146 1.083357 27 H 2.552808 2.047537 1.091564 2.162496 2.630027 28 H 1.088880 2.046441 3.116532 4.316589 5.484828 29 H 1.091830 2.100406 2.501478 3.893252 4.737313 30 H 1.090389 2.059004 3.020214 4.220821 5.351789 6 7 8 9 10 6 C 0.000000 7 C 1.433364 0.000000 8 C 2.489656 1.445320 0.000000 9 C 2.850262 2.447209 1.376652 0.000000 10 H 3.931526 3.438792 2.145946 1.081739 0.000000 11 O 3.658821 2.335124 1.341375 2.421323 2.728121 12 C 4.869053 3.667678 2.382984 2.836801 2.558943 13 H 5.665900 4.346851 3.246487 3.895574 3.643641 14 H 5.113305 4.049758 2.713515 2.837366 2.364798 15 H 5.103516 4.040923 2.707004 2.829916 2.360713 16 O 2.457622 1.313583 2.306894 3.579446 4.451624 17 C 3.046070 2.473579 3.713147 4.903364 5.840079 18 H 4.067844 3.267689 4.283637 5.585390 6.426387 19 H 3.072913 2.817690 4.119527 5.189423 6.164246 20 H 3.088094 2.832546 4.139109 5.214294 6.190278 21 O 1.353547 2.363158 3.692211 4.200451 5.282167 22 C 2.396371 3.686353 4.885078 5.106725 6.161381 23 H 3.261067 4.377848 5.696599 6.072206 7.142794 24 H 2.722541 4.055789 5.113575 5.164501 6.172813 25 H 2.723808 4.057230 5.113414 5.164031 6.171925 26 H 2.140322 3.416807 3.908100 3.444779 4.326728 27 H 4.008790 4.824337 4.582313 3.450391 3.784492 28 H 6.708198 6.987402 6.098342 4.737652 4.224370 29 H 6.091147 6.701509 6.123413 4.790355 4.634482 30 H 6.581170 6.892383 6.042486 4.691379 4.228919 11 12 13 14 15 11 O 0.000000 12 C 1.430164 0.000000 13 H 2.015048 1.089416 0.000000 14 H 2.089800 1.096254 1.787001 0.000000 15 H 2.089871 1.096242 1.787058 1.796781 0.000000 16 O 2.508112 3.935731 4.308328 4.470566 4.463503 17 C 3.929985 5.345897 5.611386 5.887462 5.871640 18 H 4.163503 5.496614 5.548886 6.108098 6.090173 19 H 4.485140 5.888049 6.213657 6.512777 6.243751 20 H 4.499856 5.908503 6.231733 6.283798 6.518612 21 O 4.697208 6.017731 6.705273 6.316896 6.308045 22 C 6.007195 7.260678 8.022151 7.482505 7.472723 23 H 6.709376 8.033673 8.712739 8.306992 8.297539 24 H 6.293998 7.469928 8.283579 7.744222 7.522561 25 H 6.293449 7.471137 8.285994 7.533888 7.735368 26 H 5.243185 6.146535 7.117849 6.174451 6.163597 27 H 5.828673 6.225311 7.307536 6.020920 6.008648 28 H 6.918235 6.599108 7.612317 6.033073 6.250710 29 H 7.185773 7.186803 8.262785 6.808060 6.814227 30 H 6.891188 6.616272 7.635193 6.323232 6.022347 16 17 18 19 20 16 O 0.000000 17 C 1.449777 0.000000 18 H 2.008489 1.089127 0.000000 19 H 2.095775 1.089664 1.792989 0.000000 20 H 2.095420 1.089639 1.792954 1.792040 0.000000 21 O 2.818863 2.705247 3.793427 2.508206 2.507441 22 C 4.248781 4.009377 5.076342 3.655743 3.656548 23 H 4.665902 4.079289 5.063181 3.634300 3.623958 24 H 4.749006 4.636303 5.697215 4.108908 4.489000 25 H 4.750738 4.649573 5.712567 4.498847 4.131052 26 H 4.582305 5.120644 6.175257 4.986289 5.006888 27 H 6.133756 7.028134 7.996009 6.997867 7.027501 28 H 8.229699 9.433693 10.228881 9.623149 9.511947 29 H 8.009064 9.043515 9.953452 9.062994 9.082955 30 H 8.138876 9.317115 10.121734 9.327352 9.551180 21 22 23 24 25 21 O 0.000000 22 C 1.429959 0.000000 23 H 2.016435 1.089646 0.000000 24 H 2.090142 1.096302 1.785831 0.000000 25 H 2.089867 1.096235 1.785758 1.797838 0.000000 26 H 2.702478 2.523422 3.607897 2.329752 2.331034 27 H 4.949592 4.877563 5.953604 4.537310 4.540667 28 H 7.889909 8.083891 9.168237 7.851840 7.674740 29 H 7.110191 7.039518 8.106573 6.652339 6.637629 30 H 7.745244 7.917621 8.997814 7.473481 7.713051 26 27 28 29 30 26 H 0.000000 27 H 2.363009 0.000000 28 H 5.586314 3.362045 0.000000 29 H 4.536778 2.178027 1.794775 0.000000 30 H 5.430438 3.221971 1.789984 1.796606 0.000000 Stoichiometry C11H15O4(1+) Framework group C1[X(C11H15O4)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.958662 -0.754760 0.039702 2 8 0 -3.619784 -0.202679 -0.032844 3 6 0 -2.582331 -0.988459 -0.009059 4 6 0 -1.281284 -0.493398 -0.006395 5 6 0 -0.213702 -1.435903 -0.004691 6 6 0 1.101056 -1.013441 -0.004220 7 6 0 1.384996 0.391517 -0.002427 8 6 0 0.296831 1.342744 -0.006322 9 6 0 -1.007979 0.903837 -0.007829 10 1 0 -1.833249 1.603183 -0.009673 11 8 0 0.697086 2.623010 -0.007313 12 6 0 -0.297883 3.650317 -0.000496 13 1 0 0.255085 4.588939 0.006058 14 1 0 -0.922901 3.596112 -0.899489 15 1 0 -0.923481 3.583785 0.897250 16 8 0 2.571079 0.956058 -0.000502 17 6 0 3.856094 0.285470 0.029526 18 1 0 4.573551 1.104757 0.044452 19 1 0 3.946500 -0.323481 0.928621 20 1 0 3.986559 -0.325875 -0.862970 21 8 0 2.176696 -1.835074 -0.006245 22 6 0 1.963844 -3.249103 -0.006401 23 1 0 2.958655 -3.693717 -0.006157 24 1 0 1.420719 -3.564196 0.892270 25 1 0 1.421417 -3.563748 -0.905568 26 1 0 -0.444101 -2.494477 -0.005445 27 1 0 -2.767587 -2.064144 0.000574 28 1 0 -5.524938 -0.303030 -0.773275 29 1 0 -4.933264 -1.841447 -0.063054 30 1 0 -5.379461 -0.466111 1.003319 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7544774 0.4073749 0.2663655 Standard basis: 6-31G(d) (6D, 7F) There are 255 symmetry adapted cartesian basis functions of A symmetry. There are 255 symmetry adapted basis functions of A symmetry. 255 basis functions, 480 primitive gaussians, 255 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1016.1582918606 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 255 RedAO= T EigKep= 3.63D-04 NBF= 255 NBsUse= 255 1.00D-06 EigRej= -1.00D+00 NBFU= 255 Initial guess from the checkpoint file: "/scratch/webmo-13362/537551/Gau-24135.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.000980 0.000213 -0.000431 Ang= 0.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -728.804966906 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089060 0.000490958 0.000554284 2 8 -0.000390871 -0.000991690 0.000482416 3 6 0.000253425 0.000392873 -0.000115947 4 6 0.000010394 0.000267660 -0.000071764 5 6 0.000082535 -0.000106442 0.000093958 6 6 0.000084684 -0.000046315 -0.000098739 7 6 -0.000040632 0.000161775 0.000085510 8 6 -0.000065383 0.000129756 -0.000009990 9 6 -0.000011833 0.000043183 0.000037786 10 1 0.000007727 -0.000005402 -0.000004493 11 8 0.000085265 -0.000185375 0.000005987 12 6 -0.000044802 0.000091745 -0.000007714 13 1 0.000005406 0.000018184 0.000001254 14 1 0.000010057 -0.000012219 -0.000012091 15 1 0.000004237 -0.000012292 0.000018649 16 8 -0.000075128 -0.000166339 -0.000083389 17 6 0.000035204 0.000062555 0.000134076 18 1 -0.000015520 0.000011044 -0.000001484 19 1 -0.000032600 0.000019001 0.000038380 20 1 -0.000009947 -0.000023755 0.000017338 21 8 -0.000005378 -0.000042337 -0.000123969 22 6 0.000017333 0.000002157 -0.000046669 23 1 0.000000422 0.000004987 -0.000000112 24 1 -0.000009663 0.000012042 0.000018703 25 1 -0.000002347 0.000008225 -0.000018117 26 1 0.000009830 0.000017855 -0.000007889 27 1 0.000030724 -0.000297292 -0.000010610 28 1 -0.000537226 0.000554048 -0.000522345 29 1 0.000765915 0.000163551 -0.000185017 30 1 -0.000250888 -0.000562141 -0.000168002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000991690 RMS 0.000223479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000886681 RMS 0.000191767 Search for a local minimum. Step number 9 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= 2.29D-06 DEPred=-1.56D-05 R=-1.46D-01 Trust test=-1.46D-01 RLast= 4.38D-01 DXMaxT set to 3.76D-01 ITU= -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00034 0.01008 0.01195 0.01296 0.01603 Eigenvalues --- 0.01744 0.01797 0.01881 0.01962 0.01984 Eigenvalues --- 0.02079 0.02094 0.02164 0.02199 0.02302 Eigenvalues --- 0.02458 0.02475 0.02776 0.02843 0.10066 Eigenvalues --- 0.10076 0.10116 0.10281 0.10657 0.10690 Eigenvalues --- 0.10720 0.10791 0.15871 0.15967 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16018 0.16046 Eigenvalues --- 0.17275 0.17586 0.22336 0.23475 0.23490 Eigenvalues --- 0.24996 0.24998 0.25000 0.25000 0.25001 Eigenvalues --- 0.25001 0.25003 0.27673 0.30566 0.31571 Eigenvalues --- 0.34103 0.34106 0.34106 0.34177 0.34624 Eigenvalues --- 0.34760 0.34855 0.34870 0.34884 0.34917 Eigenvalues --- 0.35573 0.35784 0.36195 0.37391 0.38288 Eigenvalues --- 0.39782 0.40913 0.40923 0.40966 0.41309 Eigenvalues --- 0.43266 0.46849 0.47419 0.49455 0.54197 Eigenvalues --- 0.56945 0.60424 0.66112 0.73874 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-4.85476158D-05. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 8 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.48701 0.51299 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03153102 RMS(Int)= 0.00153213 Iteration 2 RMS(Cart)= 0.00162869 RMS(Int)= 0.00000354 Iteration 3 RMS(Cart)= 0.00000335 RMS(Int)= 0.00000278 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74020 0.00030 0.00173 -0.00255 -0.00082 2.73938 R2 2.05768 0.00089 -0.00046 0.00030 -0.00017 2.05752 R3 2.06326 0.00079 -0.00002 0.00015 0.00013 2.06339 R4 2.06054 0.00064 0.00033 0.00008 0.00040 2.06094 R5 2.45978 0.00020 0.00079 0.00020 0.00098 2.46077 R6 2.63060 -0.00004 -0.00029 -0.00025 -0.00053 2.63007 R7 2.06276 0.00002 0.00002 -0.00010 -0.00008 2.06268 R8 2.69115 0.00003 0.00021 -0.00001 0.00019 2.69135 R9 2.69043 -0.00001 0.00017 0.00004 0.00022 2.69065 R10 2.60964 -0.00006 -0.00017 -0.00002 -0.00018 2.60946 R11 2.04725 0.00001 0.00000 0.00002 0.00002 2.04727 R12 2.70867 0.00025 0.00022 0.00020 0.00042 2.70909 R13 2.55783 -0.00008 -0.00008 -0.00012 -0.00020 2.55763 R14 2.73126 0.00000 0.00018 0.00005 0.00023 2.73149 R15 2.48231 0.00011 -0.00026 0.00012 -0.00015 2.48217 R16 2.60150 -0.00003 -0.00012 -0.00006 -0.00018 2.60132 R17 2.53483 -0.00004 -0.00009 -0.00002 -0.00012 2.53471 R18 2.04419 -0.00000 0.00001 -0.00000 0.00000 2.04419 R19 2.70262 0.00002 0.00008 0.00009 0.00016 2.70278 R20 2.05870 -0.00000 -0.00001 -0.00001 -0.00001 2.05868 R21 2.07162 -0.00001 -0.00001 -0.00002 -0.00003 2.07159 R22 2.07160 -0.00000 -0.00001 -0.00000 -0.00002 2.07158 R23 2.73968 0.00010 0.00013 0.00006 0.00020 2.73988 R24 2.05815 0.00000 -0.00002 0.00001 -0.00001 2.05815 R25 2.05917 -0.00004 -0.00004 0.00007 0.00003 2.05919 R26 2.05912 -0.00003 0.00001 -0.00013 -0.00011 2.05900 R27 2.70223 0.00003 0.00007 0.00009 0.00015 2.70238 R28 2.05913 0.00000 -0.00001 -0.00000 -0.00001 2.05912 R29 2.07171 -0.00002 -0.00007 0.00018 0.00011 2.07182 R30 2.07158 0.00002 0.00005 -0.00020 -0.00016 2.07143 A1 1.85968 0.00049 -0.00370 0.00344 -0.00026 1.85942 A2 1.93131 -0.00028 -0.00265 0.00068 -0.00196 1.92934 A3 1.87523 -0.00004 0.00519 -0.00082 0.00438 1.87961 A4 1.93343 -0.00008 -0.00106 0.00088 -0.00016 1.93326 A5 1.92761 -0.00013 0.00037 -0.00133 -0.00097 1.92665 A6 1.93438 0.00005 0.00176 -0.00266 -0.00089 1.93348 A7 2.10037 -0.00078 -0.00554 0.00009 -0.00546 2.09491 A8 2.12971 0.00005 -0.00015 -0.00041 -0.00056 2.12915 A9 2.04855 -0.00001 0.00035 -0.00020 0.00015 2.04870 A10 2.10489 -0.00004 -0.00020 0.00062 0.00042 2.10532 A11 2.05475 0.00002 0.00032 -0.00014 0.00018 2.05492 A12 2.12755 -0.00001 -0.00033 0.00016 -0.00017 2.12738 A13 2.10089 -0.00001 0.00001 -0.00002 -0.00001 2.10088 A14 2.10744 0.00004 -0.00001 0.00010 0.00009 2.10752 A15 2.07974 -0.00002 -0.00007 -0.00007 -0.00014 2.07960 A16 2.09601 -0.00002 0.00007 -0.00002 0.00005 2.09606 A17 2.08111 -0.00002 -0.00002 -0.00007 -0.00010 2.08102 A18 2.17838 -0.00024 0.00015 -0.00035 -0.00021 2.17817 A19 2.02369 0.00025 -0.00012 0.00043 0.00030 2.02400 A20 2.08973 -0.00009 0.00006 -0.00007 -0.00000 2.08973 A21 2.21445 0.00042 -0.00010 0.00059 0.00050 2.21495 A22 1.97900 -0.00034 0.00004 -0.00053 -0.00049 1.97851 A23 2.09876 0.00007 -0.00007 0.00009 0.00002 2.09877 A24 1.98614 -0.00009 -0.00003 -0.00016 -0.00019 1.98595 A25 2.19829 0.00003 0.00010 0.00007 0.00017 2.19846 A26 2.08845 0.00000 0.00003 -0.00003 0.00000 2.08845 A27 2.08062 -0.00001 -0.00012 0.00001 -0.00011 2.08051 A28 2.11412 0.00001 0.00009 0.00002 0.00011 2.11422 A29 2.06917 0.00001 -0.00004 -0.00002 -0.00005 2.06911 A30 1.83982 -0.00001 -0.00001 -0.00004 -0.00005 1.83977 A31 1.93609 0.00000 -0.00004 -0.00003 -0.00006 1.93603 A32 1.93620 -0.00001 -0.00005 -0.00005 -0.00010 1.93610 A33 1.91445 0.00001 0.00004 0.00008 0.00012 1.91457 A34 1.91455 0.00001 0.00003 -0.00001 0.00002 1.91457 A35 1.92112 0.00001 0.00002 0.00005 0.00007 1.92120 A36 2.21625 0.00052 0.00019 0.00066 0.00085 2.21710 A37 1.80927 -0.00004 -0.00004 -0.00009 -0.00013 1.80914 A38 1.92743 0.00003 -0.00011 -0.00009 -0.00020 1.92723 A39 1.92695 0.00003 -0.00007 0.00027 0.00020 1.92716 A40 1.93309 -0.00001 0.00010 -0.00018 -0.00008 1.93301 A41 1.93307 -0.00001 0.00005 0.00004 0.00009 1.93316 A42 1.93088 0.00001 0.00005 0.00004 0.00009 1.93097 A43 2.07370 -0.00011 -0.00006 -0.00011 -0.00017 2.07353 A44 1.84169 0.00000 -0.00001 -0.00001 -0.00001 1.84168 A45 1.93678 -0.00002 -0.00010 0.00008 -0.00002 1.93676 A46 1.93646 0.00001 0.00002 -0.00017 -0.00015 1.93631 A47 1.91223 0.00000 0.00024 -0.00073 -0.00049 1.91174 A48 1.91220 0.00000 -0.00017 0.00080 0.00062 1.91283 A49 1.92276 0.00000 0.00002 0.00003 0.00005 1.92281 D1 -2.27353 -0.00004 -0.12725 0.04206 -0.08517 -2.35870 D2 -0.17042 0.00001 -0.13223 0.04562 -0.08663 -0.25705 D3 1.94351 -0.00012 -0.12838 0.04225 -0.08613 1.85738 D4 -3.08203 -0.00061 -0.00005 -0.01840 -0.01845 -3.10048 D5 0.06826 -0.00068 -0.00077 -0.02028 -0.02104 0.04721 D6 -3.12158 -0.00014 -0.00049 -0.00677 -0.00726 -3.12884 D7 0.01798 -0.00013 -0.00019 -0.00656 -0.00675 0.01123 D8 0.01104 -0.00007 0.00026 -0.00484 -0.00458 0.00646 D9 -3.13258 -0.00006 0.00055 -0.00463 -0.00408 -3.13666 D10 3.13975 0.00001 -0.00010 0.00132 0.00122 3.14097 D11 -0.00007 0.00001 -0.00045 0.00114 0.00069 0.00062 D12 0.00015 -0.00000 -0.00039 0.00111 0.00073 0.00088 D13 -3.13966 0.00000 -0.00074 0.00093 0.00019 -3.13947 D14 -3.14054 -0.00000 -0.00015 0.00027 0.00013 -3.14042 D15 0.00149 -0.00000 -0.00052 0.00118 0.00066 0.00215 D16 -0.00104 0.00001 0.00016 0.00049 0.00065 -0.00039 D17 3.14100 0.00001 -0.00021 0.00139 0.00118 -3.14101 D18 0.00243 -0.00001 -0.00014 -0.00142 -0.00156 0.00088 D19 -3.13834 -0.00000 -0.00035 -0.00172 -0.00207 -3.14041 D20 -3.14096 -0.00001 0.00022 -0.00124 -0.00101 3.14122 D21 0.00145 -0.00000 0.00001 -0.00154 -0.00153 -0.00007 D22 -0.00413 0.00001 0.00087 0.00020 0.00107 -0.00306 D23 3.14039 0.00000 0.00014 0.00048 0.00062 3.14101 D24 3.13672 0.00001 0.00106 0.00048 0.00154 3.13826 D25 -0.00195 -0.00001 0.00033 0.00076 0.00109 -0.00086 D26 -0.00216 0.00001 0.00008 0.00188 0.00196 -0.00020 D27 3.14023 0.00001 -0.00013 0.00159 0.00146 -3.14149 D28 0.00328 -0.00001 -0.00110 0.00139 0.00028 0.00357 D29 -3.13899 -0.00001 -0.00082 0.00104 0.00021 -3.13878 D30 -3.14086 0.00001 -0.00047 0.00115 0.00068 -3.14018 D31 0.00005 -0.00000 -0.00019 0.00080 0.00061 0.00066 D32 -0.02529 0.00006 0.00595 -0.00020 0.00575 -0.01954 D33 3.11907 0.00005 0.00526 0.00006 0.00532 3.12439 D34 -0.00070 -0.00000 0.00058 -0.00170 -0.00112 -0.00182 D35 3.14044 -0.00001 0.00096 -0.00262 -0.00166 3.13878 D36 -3.14152 0.00000 0.00027 -0.00131 -0.00104 3.14063 D37 -0.00038 0.00000 0.00064 -0.00223 -0.00158 -0.00196 D38 -3.13314 -0.00006 -0.00116 -0.00254 -0.00370 -3.13685 D39 0.00772 -0.00007 -0.00087 -0.00291 -0.00378 0.00394 D40 3.13323 0.00004 0.00051 0.00475 0.00525 3.13848 D41 -1.07892 0.00004 0.00053 0.00480 0.00533 -1.07359 D42 1.06201 0.00004 0.00050 0.00481 0.00531 1.06733 D43 -3.11875 -0.00002 -0.00501 -0.00121 -0.00622 -3.12497 D44 -1.04753 -0.00005 -0.00496 -0.00152 -0.00648 -1.05400 D45 1.09346 -0.00000 -0.00501 -0.00134 -0.00635 1.08711 D46 -3.13968 -0.00001 -0.00065 0.00105 0.00040 -3.13928 D47 -1.06983 -0.00001 -0.00041 0.00021 -0.00020 -1.07004 D48 1.07385 -0.00002 -0.00044 0.00019 -0.00026 1.07360 Item Value Threshold Converged? Maximum Force 0.000887 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.216801 0.001800 NO RMS Displacement 0.031822 0.001200 NO Predicted change in Energy=-2.469441D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019140 -0.013848 0.000359 2 8 0 0.014825 -0.000174 1.449517 3 6 0 1.157167 0.002865 2.074594 4 6 0 1.237743 -0.032666 3.463578 5 6 0 2.533972 -0.009951 4.053168 6 6 0 2.686228 -0.042132 5.425239 7 6 0 1.520638 -0.100108 6.257831 8 6 0 0.207948 -0.120149 5.653062 9 6 0 0.074885 -0.088041 4.283327 10 1 0 -0.900332 -0.105055 3.815541 11 8 0 -0.796057 -0.171642 6.541005 12 6 0 -2.139914 -0.201618 6.052369 13 1 0 -2.769856 -0.244871 6.940127 14 1 0 -2.368958 0.705234 5.480624 15 1 0 -2.311909 -1.090050 5.433632 16 8 0 1.489947 -0.136901 7.570464 17 6 0 2.626622 -0.149775 8.470442 18 1 0 2.171587 -0.199679 9.458695 19 1 0 3.247362 -1.026262 8.286461 20 1 0 3.209737 0.763916 8.359410 21 8 0 3.875465 -0.022789 6.071105 22 6 0 5.077902 0.034827 5.299197 23 1 0 5.890514 0.038015 6.025124 24 1 0 5.169792 -0.843808 4.649920 25 1 0 5.115802 0.952508 4.700888 26 1 0 3.405228 0.034276 3.410798 27 1 0 2.062410 0.040536 1.465875 28 1 0 -0.764220 0.721431 -0.299120 29 1 0 0.961137 0.239736 -0.408294 30 1 0 -0.323054 -1.012753 -0.314662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.449620 0.000000 3 C 2.384623 1.302181 0.000000 4 C 3.684290 2.356486 1.391773 0.000000 5 C 4.789953 3.622871 2.410500 1.424199 0.000000 6 C 6.062106 4.790044 3.683324 2.438506 1.380868 7 C 6.444712 5.039578 4.200261 2.809347 2.428068 8 C 5.658261 4.209690 3.704266 2.421151 2.825277 9 C 4.284642 2.835808 2.461321 1.423831 2.471068 10 H 3.916686 2.539012 2.697378 2.168060 3.443829 11 O 6.588516 5.158506 4.877947 3.691370 4.159876 12 C 6.415587 5.086230 5.170614 4.258985 5.087116 13 H 7.468613 6.161260 6.257499 5.309640 6.043204 14 H 6.005999 4.736017 4.952567 4.197769 5.156340 15 H 5.994619 4.740749 4.950969 4.195141 5.153140 16 O 7.720036 6.297672 5.507709 4.115942 3.671168 17 C 8.874730 7.492480 6.564257 5.197248 4.420457 18 H 9.710506 8.296889 7.456207 6.069711 5.420981 19 H 8.964067 7.631904 6.634403 5.318458 4.411641 20 H 8.994681 7.651008 6.655160 5.337835 4.427104 21 O 7.212626 6.021970 4.833415 3.709026 2.423187 22 C 7.352543 6.360504 5.076539 4.256862 2.833051 23 H 8.439460 7.447238 6.165427 5.311760 3.893236 24 H 7.016571 6.126009 4.842553 4.186451 2.828247 25 H 7.028260 6.123641 4.844588 4.188180 2.830498 26 H 4.833187 3.916968 2.615378 2.169161 1.083366 27 H 2.546281 2.048055 1.091523 2.162464 2.630400 28 H 1.088791 2.045814 3.137289 4.328326 5.509573 29 H 1.091900 2.098695 2.501853 3.891286 4.737172 30 H 1.090602 2.061990 2.988491 4.203778 5.314710 6 7 8 9 10 6 C 0.000000 7 C 1.433587 0.000000 8 C 2.489952 1.445441 0.000000 9 C 2.850471 2.447246 1.376558 0.000000 10 H 3.931730 3.438881 2.145926 1.081741 0.000000 11 O 3.658964 2.335032 1.341313 2.421289 2.728271 12 C 4.869330 3.667718 2.382969 2.836855 2.559158 13 H 5.666114 4.346818 3.246446 3.895604 3.643859 14 H 5.110433 4.047416 2.711353 2.834638 2.363458 15 H 5.106817 4.043230 2.708974 2.832668 2.362411 16 O 2.458060 1.313506 2.306562 3.579113 4.451280 17 C 3.047688 2.474129 3.713286 4.903785 5.840335 18 H 4.069207 3.267901 4.283111 5.585074 6.425794 19 H 3.077332 2.820403 4.122361 5.193260 6.167748 20 H 3.087578 2.831294 4.137224 5.212253 6.188258 21 O 1.353441 2.363484 3.692549 4.200573 5.282289 22 C 2.396229 3.686640 4.885252 5.106591 6.161176 23 H 3.260940 4.378247 5.696929 6.072173 7.142711 24 H 2.722479 4.056451 5.113694 5.163686 6.171576 25 H 2.723385 4.056757 5.113146 5.164102 6.172208 26 H 2.140274 3.416919 3.908221 3.444917 4.326786 27 H 4.009057 4.824535 4.582290 3.450336 3.784173 28 H 6.727325 6.992074 6.089486 4.728441 4.199052 29 H 6.089786 6.698191 6.118566 4.785832 4.628685 30 H 6.553193 6.886929 6.057428 4.706904 4.267990 11 12 13 14 15 11 O 0.000000 12 C 1.430251 0.000000 13 H 2.015080 1.089409 0.000000 14 H 2.089818 1.096236 1.787055 0.000000 15 H 2.089870 1.096234 1.787056 1.796805 0.000000 16 O 2.507349 3.935059 4.307540 4.468530 4.464152 17 C 3.929114 5.345057 5.610071 5.884375 5.873281 18 H 4.161803 5.494734 5.546448 6.104135 6.090618 19 H 4.486226 5.890157 6.215312 6.512591 6.248855 20 H 4.497582 5.905376 6.227965 6.277952 6.518124 21 O 4.697455 6.018066 6.705581 6.314389 6.311024 22 C 6.007338 7.260857 8.022356 7.479177 7.476144 23 H 6.709718 8.034049 8.713166 8.304248 8.300731 24 H 6.294391 7.470681 8.285034 7.740953 7.526665 25 H 6.292839 7.470203 8.284414 7.529327 7.738207 26 H 5.243223 6.146718 7.117988 6.170542 6.167789 27 H 5.828619 6.225278 7.307509 6.016399 6.012985 28 H 6.898254 6.563990 7.573837 5.998407 6.208160 29 H 7.179813 7.179935 8.255570 6.781267 6.827098 30 H 6.923249 6.670682 7.694702 6.381421 6.083124 16 17 18 19 20 16 O 0.000000 17 C 1.449882 0.000000 18 H 2.008480 1.089124 0.000000 19 H 2.095740 1.089678 1.792949 0.000000 20 H 2.095611 1.089578 1.792957 1.792059 0.000000 21 O 2.819893 2.707869 3.796085 2.511827 2.509670 22 C 4.249890 4.012436 5.079673 3.660673 3.658759 23 H 4.667297 4.082625 5.067181 3.637661 3.628001 24 H 4.750847 4.641743 5.703372 4.117457 4.492985 25 H 4.750590 4.649794 5.712501 4.501437 4.129581 26 H 4.582622 5.122509 6.176865 4.992169 5.005932 27 H 6.133938 7.029830 7.997174 7.004466 7.025700 28 H 8.230938 9.442564 10.231439 9.636359 9.527029 29 H 8.005127 9.041986 9.950665 9.079005 9.066620 30 H 8.138138 9.307168 10.119428 9.312752 9.532927 21 22 23 24 25 21 O 0.000000 22 C 1.430040 0.000000 23 H 2.016490 1.089641 0.000000 24 H 2.090244 1.096359 1.785564 0.000000 25 H 2.089769 1.096152 1.786079 1.797850 0.000000 26 H 2.702149 2.522676 3.607126 2.328120 2.330997 27 H 4.949678 4.877251 5.953245 4.536080 4.540947 28 H 7.915826 8.120527 9.205900 7.883874 7.721925 29 H 7.109489 7.040256 8.107300 6.668761 6.623671 30 H 7.706206 7.860227 8.938983 7.405874 7.655008 26 27 28 29 30 26 H 0.000000 27 H 2.363455 0.000000 28 H 5.623163 3.401274 0.000000 29 H 4.538861 2.182887 1.794660 0.000000 30 H 5.373584 3.157558 1.789487 1.796286 0.000000 Stoichiometry C11H15O4(1+) Framework group C1[X(C11H15O4)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.956811 -0.754972 0.028904 2 8 0 -3.619991 -0.196588 -0.021267 3 6 0 -2.583557 -0.984795 -0.006764 4 6 0 -1.282102 -0.491598 -0.004836 5 6 0 -0.215555 -1.435430 -0.004534 6 6 0 1.099644 -1.014661 -0.003398 7 6 0 1.385272 0.390183 -0.001425 8 6 0 0.298123 1.342758 -0.004493 9 6 0 -1.007117 0.905426 -0.005048 10 1 0 -1.831638 1.605661 -0.004725 11 8 0 0.700093 2.622421 -0.005660 12 6 0 -0.293615 3.651087 -0.002726 13 1 0 0.260602 4.588985 -0.001081 14 1 0 -0.919549 3.593374 -0.900841 15 1 0 -0.918355 3.589512 0.895959 16 8 0 2.571664 0.953893 0.000456 17 6 0 3.856967 0.283356 0.023577 18 1 0 4.574329 1.102785 0.034430 19 1 0 3.952246 -0.325170 0.922474 20 1 0 3.982731 -0.328277 -0.869323 21 8 0 2.173990 -1.837815 -0.004341 22 6 0 1.958798 -3.251570 -0.006438 23 1 0 2.952873 -3.697808 -0.004428 24 1 0 1.413650 -3.566773 0.891038 25 1 0 1.417321 -3.564124 -0.906807 26 1 0 -0.447348 -2.493707 -0.006381 27 1 0 -2.770692 -2.060146 -0.001929 28 1 0 -5.542562 -0.224472 -0.720049 29 1 0 -4.933193 -1.825461 -0.184970 30 1 0 -5.356752 -0.568380 1.026223 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7542269 0.4075420 0.2663977 Standard basis: 6-31G(d) (6D, 7F) There are 255 symmetry adapted cartesian basis functions of A symmetry. There are 255 symmetry adapted basis functions of A symmetry. 255 basis functions, 480 primitive gaussians, 255 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1016.1732103531 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 255 RedAO= T EigKep= 3.63D-04 NBF= 255 NBsUse= 255 1.00D-06 EigRej= -1.00D+00 NBFU= 255 Initial guess from the checkpoint file: "/scratch/webmo-13362/537551/Gau-24135.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000411 -0.000063 0.000435 Ang= -0.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -728.804991793 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000151789 -0.000226491 -0.000007779 2 8 -0.000030994 -0.000157809 0.000536983 3 6 -0.000083620 0.000128392 0.000031408 4 6 0.000058567 0.000096299 0.000069578 5 6 0.000012970 -0.000028053 0.000029458 6 6 0.000004109 -0.000076540 -0.000025866 7 6 -0.000004881 0.000125258 0.000051188 8 6 -0.000008929 0.000086893 0.000009610 9 6 0.000012147 -0.000059918 -0.000019170 10 1 0.000005570 0.000037959 0.000003546 11 8 0.000020077 -0.000124864 -0.000009237 12 6 -0.000006771 0.000052540 0.000002953 13 1 0.000001770 0.000008684 0.000000429 14 1 -0.000000982 -0.000005463 -0.000003086 15 1 0.000003815 -0.000005610 0.000004816 16 8 -0.000009042 -0.000107452 -0.000048658 17 6 0.000016966 -0.000002567 0.000031320 18 1 -0.000004879 0.000013188 -0.000003536 19 1 -0.000017092 0.000021935 0.000011102 20 1 0.000006589 0.000017412 -0.000007916 21 8 0.000014619 -0.000013641 0.000001410 22 6 0.000000881 -0.000133111 -0.000006746 23 1 -0.000001868 0.000063375 0.000001283 24 1 -0.000036610 0.000044705 0.000027083 25 1 0.000034308 0.000048097 -0.000025919 26 1 -0.000000409 -0.000003029 0.000000825 27 1 0.000016633 -0.000063074 0.000030774 28 1 -0.000438916 0.000558497 -0.000173958 29 1 0.000601281 0.000340926 -0.000300678 30 1 -0.000317101 -0.000636539 -0.000211217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000636539 RMS 0.000156187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000732356 RMS 0.000135348 Search for a local minimum. Step number 10 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -2.49D-05 DEPred=-2.47D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 6.3173D-01 4.5975D-01 Trust test= 1.01D+00 RLast= 1.53D-01 DXMaxT set to 4.60D-01 ITU= 1 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00030 0.00979 0.01174 0.01298 0.01610 Eigenvalues --- 0.01647 0.01797 0.01880 0.01963 0.01985 Eigenvalues --- 0.02078 0.02096 0.02157 0.02199 0.02302 Eigenvalues --- 0.02421 0.02478 0.02613 0.02878 0.10067 Eigenvalues --- 0.10077 0.10122 0.10604 0.10691 0.10709 Eigenvalues --- 0.10791 0.10946 0.15930 0.15984 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16020 0.16110 Eigenvalues --- 0.17298 0.17994 0.22311 0.23475 0.23489 Eigenvalues --- 0.24994 0.24997 0.25000 0.25000 0.25000 Eigenvalues --- 0.25002 0.25006 0.27343 0.30558 0.31595 Eigenvalues --- 0.34103 0.34106 0.34106 0.34178 0.34626 Eigenvalues --- 0.34792 0.34855 0.34873 0.34884 0.34918 Eigenvalues --- 0.35584 0.35784 0.36742 0.37493 0.38332 Eigenvalues --- 0.40874 0.40916 0.40952 0.41147 0.42312 Eigenvalues --- 0.46405 0.46916 0.49040 0.50008 0.54445 Eigenvalues --- 0.56944 0.59338 0.66199 0.70500 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.08222228D-05. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.80145 -0.14136 -0.75304 -0.01906 0.11200 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02213688 RMS(Int)= 0.00076708 Iteration 2 RMS(Cart)= 0.00081421 RMS(Int)= 0.00000177 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73938 0.00069 -0.00215 0.00209 -0.00005 2.73933 R2 2.05752 0.00073 0.00088 0.00103 0.00191 2.05943 R3 2.06339 0.00073 0.00058 0.00096 0.00154 2.06493 R4 2.06094 0.00073 0.00034 0.00089 0.00123 2.06217 R5 2.46077 0.00010 -0.00024 0.00009 -0.00015 2.46062 R6 2.63007 0.00010 -0.00000 0.00019 0.00019 2.63026 R7 2.06268 -0.00001 -0.00006 -0.00002 -0.00007 2.06261 R8 2.69135 0.00003 -0.00009 0.00004 -0.00005 2.69130 R9 2.69065 -0.00002 -0.00007 -0.00001 -0.00008 2.69057 R10 2.60946 -0.00000 0.00006 0.00001 0.00007 2.60953 R11 2.04727 -0.00000 0.00001 -0.00001 -0.00000 2.04727 R12 2.70909 0.00002 0.00011 -0.00027 -0.00016 2.70893 R13 2.55763 0.00001 -0.00005 0.00007 0.00003 2.55766 R14 2.73149 -0.00000 -0.00006 0.00004 -0.00002 2.73147 R15 2.48217 -0.00002 0.00022 -0.00017 0.00005 2.48222 R16 2.60132 0.00001 0.00001 0.00004 0.00005 2.60137 R17 2.53471 -0.00001 0.00002 -0.00001 0.00001 2.53473 R18 2.04419 -0.00001 -0.00001 0.00001 -0.00000 2.04419 R19 2.70278 -0.00000 0.00002 -0.00003 -0.00001 2.70278 R20 2.05868 -0.00000 -0.00000 0.00000 -0.00000 2.05868 R21 2.07159 -0.00000 -0.00001 0.00000 -0.00001 2.07158 R22 2.07158 0.00000 0.00000 0.00000 0.00001 2.07159 R23 2.73988 0.00002 0.00002 -0.00007 -0.00005 2.73983 R24 2.05815 -0.00000 0.00001 -0.00002 -0.00000 2.05815 R25 2.05919 -0.00003 0.00004 -0.00003 0.00000 2.05920 R26 2.05900 0.00002 -0.00009 0.00011 0.00002 2.05902 R27 2.70238 0.00000 0.00003 -0.00004 -0.00001 2.70237 R28 2.05912 -0.00000 0.00000 -0.00000 -0.00000 2.05912 R29 2.07182 -0.00005 0.00011 -0.00014 -0.00003 2.07179 R30 2.07143 0.00006 -0.00012 0.00015 0.00003 2.07146 A1 1.85942 -0.00013 0.00379 -0.00110 0.00268 1.86210 A2 1.92934 0.00006 0.00154 0.00005 0.00159 1.93093 A3 1.87961 0.00007 -0.00277 -0.00004 -0.00281 1.87679 A4 1.93326 -0.00013 0.00084 -0.00098 -0.00015 1.93312 A5 1.92665 -0.00001 -0.00102 0.00031 -0.00072 1.92593 A6 1.93348 0.00013 -0.00222 0.00168 -0.00054 1.93294 A7 2.09491 0.00013 0.00225 0.00057 0.00282 2.09773 A8 2.12915 0.00014 -0.00011 0.00048 0.00037 2.12952 A9 2.04870 -0.00003 -0.00029 0.00014 -0.00015 2.04855 A10 2.10532 -0.00011 0.00040 -0.00060 -0.00020 2.10511 A11 2.05492 0.00001 -0.00022 0.00003 -0.00020 2.05472 A12 2.12738 0.00000 0.00026 -0.00003 0.00022 2.12761 A13 2.10088 -0.00002 -0.00003 0.00001 -0.00002 2.10085 A14 2.10752 0.00002 0.00009 -0.00005 0.00004 2.10757 A15 2.07960 -0.00001 -0.00003 0.00003 0.00000 2.07960 A16 2.09606 -0.00001 -0.00006 0.00002 -0.00004 2.09601 A17 2.08102 -0.00001 -0.00004 0.00002 -0.00002 2.08100 A18 2.17817 -0.00001 -0.00042 0.00047 0.00004 2.17821 A19 2.02400 0.00002 0.00046 -0.00048 -0.00002 2.02398 A20 2.08973 -0.00002 -0.00012 0.00011 -0.00001 2.08972 A21 2.21495 0.00006 0.00067 -0.00078 -0.00011 2.21484 A22 1.97851 -0.00004 -0.00055 0.00067 0.00011 1.97862 A23 2.09877 0.00002 0.00014 -0.00010 0.00004 2.09881 A24 1.98595 -0.00003 -0.00015 0.00016 0.00001 1.98597 A25 2.19846 0.00001 0.00001 -0.00006 -0.00005 2.19841 A26 2.08845 0.00000 -0.00004 0.00001 -0.00003 2.08842 A27 2.08051 -0.00000 0.00005 0.00002 0.00008 2.08059 A28 2.11422 -0.00000 -0.00002 -0.00003 -0.00005 2.11418 A29 2.06911 0.00001 0.00003 -0.00003 -0.00001 2.06911 A30 1.83977 -0.00000 -0.00002 0.00002 -0.00001 1.83976 A31 1.93603 0.00001 0.00000 0.00003 0.00004 1.93606 A32 1.93610 -0.00001 -0.00002 -0.00001 -0.00003 1.93607 A33 1.91457 -0.00000 0.00003 -0.00002 0.00000 1.91457 A34 1.91457 0.00000 -0.00001 0.00001 -0.00000 1.91457 A35 1.92120 0.00000 0.00003 -0.00002 0.00001 1.92120 A36 2.21710 0.00007 0.00064 -0.00090 -0.00026 2.21685 A37 1.80914 -0.00001 -0.00008 0.00011 0.00003 1.80917 A38 1.92723 0.00001 0.00004 -0.00004 -0.00000 1.92723 A39 1.92716 -0.00001 0.00022 -0.00021 0.00001 1.92716 A40 1.93301 0.00001 -0.00017 0.00017 -0.00001 1.93301 A41 1.93316 -0.00000 -0.00003 0.00003 0.00000 1.93316 A42 1.93097 0.00000 0.00002 -0.00004 -0.00002 1.93095 A43 2.07353 -0.00001 -0.00009 0.00011 0.00002 2.07354 A44 1.84168 0.00000 0.00001 -0.00002 -0.00001 1.84166 A45 1.93676 -0.00003 0.00006 -0.00010 -0.00004 1.93672 A46 1.93631 0.00003 -0.00008 0.00014 0.00006 1.93637 A47 1.91174 0.00005 -0.00050 0.00049 -0.00001 1.91173 A48 1.91283 -0.00005 0.00051 -0.00051 -0.00000 1.91282 A49 1.92281 -0.00000 0.00001 -0.00000 0.00000 1.92281 D1 -2.35870 0.00007 0.08426 0.00068 0.08493 -2.27377 D2 -0.25705 -0.00013 0.08843 -0.00115 0.08729 -0.16975 D3 1.85738 0.00012 0.08488 0.00092 0.08580 1.94318 D4 -3.10048 -0.00012 -0.01320 0.00068 -0.01252 -3.11300 D5 0.04721 -0.00014 -0.01398 -0.00157 -0.01555 0.03166 D6 -3.12884 -0.00004 -0.00433 -0.00148 -0.00581 -3.13465 D7 0.01123 -0.00003 -0.00423 -0.00095 -0.00518 0.00605 D8 0.00646 -0.00002 -0.00353 0.00084 -0.00269 0.00377 D9 -3.13666 -0.00001 -0.00343 0.00138 -0.00205 -3.13872 D10 3.14097 -0.00000 0.00089 -0.00029 0.00059 3.14156 D11 0.00062 0.00001 0.00100 -0.00016 0.00083 0.00145 D12 0.00088 -0.00001 0.00079 -0.00082 -0.00003 0.00085 D13 -3.13947 -0.00001 0.00090 -0.00069 0.00021 -3.13926 D14 -3.14042 -0.00000 0.00019 -0.00040 -0.00020 -3.14062 D15 0.00215 -0.00002 0.00087 -0.00113 -0.00027 0.00188 D16 -0.00039 0.00001 0.00029 0.00015 0.00044 0.00005 D17 -3.14101 -0.00001 0.00097 -0.00059 0.00038 -3.14063 D18 0.00088 0.00000 -0.00084 0.00059 -0.00024 0.00063 D19 -3.14041 0.00002 -0.00081 0.00111 0.00030 -3.14012 D20 3.14122 -0.00001 -0.00095 0.00046 -0.00049 3.14073 D21 -0.00007 0.00001 -0.00092 0.00098 0.00006 -0.00002 D22 -0.00306 0.00001 -0.00014 0.00025 0.00011 -0.00294 D23 3.14101 0.00000 0.00018 0.00041 0.00059 -3.14158 D24 3.13826 -0.00000 -0.00017 -0.00022 -0.00038 3.13788 D25 -0.00086 -0.00001 0.00016 -0.00006 0.00010 -0.00077 D26 -0.00020 -0.00001 0.00104 -0.00080 0.00025 0.00005 D27 -3.14149 0.00000 0.00107 -0.00030 0.00078 -3.14072 D28 0.00357 -0.00002 0.00121 -0.00091 0.00030 0.00387 D29 -3.13878 -0.00002 0.00077 -0.00065 0.00011 -3.13867 D30 -3.14018 -0.00001 0.00093 -0.00105 -0.00012 -3.14029 D31 0.00066 -0.00001 0.00049 -0.00079 -0.00030 0.00036 D32 -0.01954 0.00006 -0.00248 0.00165 -0.00083 -0.02037 D33 3.12439 0.00005 -0.00217 0.00180 -0.00037 3.12402 D34 -0.00182 0.00000 -0.00127 0.00070 -0.00057 -0.00239 D35 3.13878 0.00002 -0.00196 0.00145 -0.00051 3.13827 D36 3.14063 0.00001 -0.00076 0.00040 -0.00036 3.14027 D37 -0.00196 0.00003 -0.00145 0.00116 -0.00030 -0.00226 D38 -3.13685 -0.00004 -0.00136 -0.00113 -0.00249 -3.13934 D39 0.00394 -0.00005 -0.00183 -0.00086 -0.00269 0.00125 D40 3.13848 0.00001 0.00297 -0.00028 0.00269 3.14118 D41 -1.07359 0.00001 0.00299 -0.00028 0.00271 -1.07087 D42 1.06733 0.00001 0.00301 -0.00029 0.00272 1.07005 D43 -3.12497 -0.00002 0.00131 -0.00075 0.00056 -3.12442 D44 -1.05400 -0.00001 0.00108 -0.00052 0.00056 -1.05344 D45 1.08711 -0.00001 0.00128 -0.00074 0.00054 1.08764 D46 -3.13928 -0.00004 0.00066 -0.00135 -0.00069 -3.13997 D47 -1.07004 -0.00000 0.00011 -0.00083 -0.00073 -1.07076 D48 1.07360 -0.00000 0.00010 -0.00080 -0.00071 1.07289 Item Value Threshold Converged? Maximum Force 0.000732 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.138884 0.001800 NO RMS Displacement 0.022195 0.001200 NO Predicted change in Energy=-5.207606D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020361 -0.012000 -0.000565 2 8 0 0.016390 -0.013049 1.448559 3 6 0 1.158040 -0.001194 2.074632 4 6 0 1.238129 -0.035451 3.463778 5 6 0 2.534178 -0.010081 4.053593 6 6 0 2.686302 -0.041575 5.425732 7 6 0 1.520744 -0.101237 6.258110 8 6 0 0.208205 -0.123809 5.653130 9 6 0 0.075278 -0.092852 4.283328 10 1 0 -0.899852 -0.112232 3.815451 11 8 0 -0.795881 -0.176549 6.540918 12 6 0 -2.139688 -0.205926 6.052116 13 1 0 -2.769792 -0.247580 6.939834 14 1 0 -2.367882 0.700426 5.479246 15 1 0 -2.312341 -1.094966 5.434429 16 8 0 1.490024 -0.137041 7.570797 17 6 0 2.626874 -0.147842 8.470540 18 1 0 2.172136 -0.198107 9.458912 19 1 0 3.248935 -1.023431 8.286733 20 1 0 3.208574 0.766709 8.359068 21 8 0 3.875381 -0.019433 6.071827 22 6 0 5.077836 0.040959 5.300170 23 1 0 5.890255 0.046789 6.026295 24 1 0 5.172233 -0.837845 4.651508 25 1 0 5.113446 0.958359 4.701256 26 1 0 3.405461 0.035858 3.411381 27 1 0 2.063485 0.040002 1.466513 28 1 0 -0.711609 0.777196 -0.295556 29 1 0 0.975521 0.172072 -0.410886 30 1 0 -0.396549 -0.985095 -0.320569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.449591 0.000000 3 C 2.386460 1.302103 0.000000 4 C 3.685922 2.356746 1.391874 0.000000 5 C 4.791855 3.622909 2.410419 1.424174 0.000000 6 C 6.063959 4.790318 3.683352 2.438546 1.380904 7 C 6.446238 5.040103 4.200363 2.809358 2.428014 8 C 5.659419 4.210402 3.704439 2.421118 2.825173 9 C 4.285723 2.836503 2.461526 1.423790 2.470996 10 H 3.917337 2.539983 2.697720 2.168070 3.443792 11 O 6.589349 5.159325 4.878141 3.691327 4.159782 12 C 6.415926 5.087102 5.170812 4.258896 5.086990 13 H 7.468870 6.162136 6.257696 5.309557 6.043086 14 H 6.003893 4.737112 4.951342 4.196062 5.154367 15 H 5.997095 4.741381 4.952586 4.196650 5.154845 16 O 7.721556 6.298315 5.507858 4.115991 3.671117 17 C 8.876144 7.492731 6.564039 5.197010 4.420067 18 H 9.712023 8.297424 7.456188 6.069634 5.420691 19 H 8.966081 7.630914 6.633778 5.317927 4.411035 20 H 8.995326 7.652006 6.654961 5.337601 4.426661 21 O 7.214625 6.022165 4.833409 3.709081 2.423259 22 C 7.354740 6.360508 5.076482 4.256938 2.833152 23 H 8.441675 7.447250 6.165371 5.311830 3.893332 24 H 7.020458 6.125511 4.842935 4.187089 2.828786 25 H 7.028847 6.124022 4.844082 4.187731 2.830188 26 H 4.835279 3.916742 2.615181 2.169138 1.083366 27 H 2.549007 2.047861 1.091484 2.162399 2.630027 28 H 1.089804 2.048513 3.117575 4.312130 5.483616 29 H 1.092716 2.100414 2.498227 3.889094 4.732248 30 H 1.091253 2.060390 3.020231 4.230281 5.354728 6 7 8 9 10 6 C 0.000000 7 C 1.433505 0.000000 8 C 2.489866 1.445430 0.000000 9 C 2.850467 2.447286 1.376585 0.000000 10 H 3.931729 3.438893 2.145924 1.081740 0.000000 11 O 3.658887 2.335038 1.341319 2.421288 2.728208 12 C 4.869244 3.667718 2.382967 2.836806 2.559032 13 H 5.666031 4.346823 3.246443 3.895560 3.643730 14 H 5.108640 4.046073 2.710318 2.833468 2.362994 15 H 5.108437 4.044563 2.710005 2.833723 2.362622 16 O 2.457946 1.313535 2.306661 3.579234 4.451376 17 C 3.047242 2.473973 3.713265 4.903714 5.840284 18 H 4.068834 3.267848 4.283284 5.585209 6.425973 19 H 3.076675 2.820000 4.122041 5.192816 6.167259 20 H 3.087160 2.831276 4.137310 5.212298 6.188389 21 O 1.353455 2.363410 3.692477 4.200584 5.282300 22 C 2.396250 3.686566 4.885185 5.106609 6.161218 23 H 3.260951 4.378158 5.696845 6.072182 7.142735 24 H 2.722742 4.056739 5.114163 5.164254 6.172173 25 H 2.723190 4.056358 5.112587 5.163608 6.171755 26 H 2.140280 3.416844 3.908118 3.444848 4.326768 27 H 4.008736 4.824304 4.582211 3.450371 3.784448 28 H 6.704425 6.978938 6.086439 4.726769 4.210332 29 H 6.085928 6.696826 6.119527 4.787094 4.632470 30 H 6.588943 6.909141 6.065692 4.713235 4.256978 11 12 13 14 15 11 O 0.000000 12 C 1.430247 0.000000 13 H 2.015070 1.089408 0.000000 14 H 2.089838 1.096233 1.787055 0.000000 15 H 2.089846 1.096238 1.787056 1.796810 0.000000 16 O 2.507504 3.935219 4.307711 4.467592 4.465386 17 C 3.929315 5.345303 5.610438 5.883450 5.874594 18 H 4.162244 5.495284 5.547149 6.103841 6.091908 19 H 4.486158 5.890593 6.216202 6.511705 6.250484 20 H 4.497895 5.905248 6.227670 6.276514 6.519190 21 O 4.697385 6.017992 6.705507 6.312502 6.312761 22 C 6.007272 7.260787 8.022283 7.477010 7.478172 23 H 6.709629 8.033960 8.713072 8.302007 8.302800 24 H 6.294884 7.471627 8.286170 7.739817 7.529802 25 H 6.292258 7.469158 8.283174 7.526092 7.739250 26 H 5.243129 6.146594 7.117870 6.168404 6.169664 27 H 5.828589 6.225343 7.307565 6.014582 6.015011 28 H 6.903196 6.580188 7.591913 6.008117 6.236991 29 H 7.182408 7.184553 8.260543 6.793464 6.825184 30 H 6.920493 6.652575 7.673960 6.353345 6.066493 16 17 18 19 20 16 O 0.000000 17 C 1.449855 0.000000 18 H 2.008477 1.089124 0.000000 19 H 2.095714 1.089680 1.792947 0.000000 20 H 2.095602 1.089589 1.792966 1.792056 0.000000 21 O 2.819693 2.707228 3.795433 2.511226 2.508809 22 C 4.249685 4.011746 5.078915 3.660242 3.657556 23 H 4.667045 4.081895 5.066284 3.637516 3.626504 24 H 4.751004 4.641117 5.702716 4.116841 4.491832 25 H 4.750090 4.649110 5.711743 4.501060 4.128542 26 H 4.582526 5.122015 6.176444 4.991559 5.005249 27 H 6.133717 7.029160 7.996683 7.003684 7.024717 28 H 8.219643 9.425795 10.218456 9.622051 9.501077 29 H 8.004220 9.039305 9.948961 9.068970 9.069301 30 H 8.157942 9.334114 10.141782 9.347549 9.560431 21 22 23 24 25 21 O 0.000000 22 C 1.430035 0.000000 23 H 2.016476 1.089641 0.000000 24 H 2.090198 1.096344 1.785546 0.000000 25 H 2.089820 1.096170 1.786091 1.797854 0.000000 26 H 2.702195 2.522773 3.607228 2.328681 2.330664 27 H 4.949285 4.876806 5.952800 4.536422 4.539736 28 H 7.887881 8.085287 9.169728 7.855024 7.676732 29 H 7.104325 7.032946 8.099852 6.652830 6.623795 30 H 7.748846 7.912925 8.992851 7.466898 7.704270 26 27 28 29 30 26 H 0.000000 27 H 2.362928 0.000000 28 H 5.589386 3.368900 0.000000 29 H 4.531323 2.173876 1.796075 0.000000 30 H 5.424488 3.208777 1.790407 1.797156 0.000000 Stoichiometry C11H15O4(1+) Framework group C1[X(C11H15O4)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.958307 -0.754395 0.022458 2 8 0 -3.620204 -0.198008 -0.012537 3 6 0 -2.583217 -0.985455 -0.004908 4 6 0 -1.281850 -0.491741 -0.003835 5 6 0 -0.215160 -1.435374 -0.003972 6 6 0 1.100020 -1.014427 -0.002980 7 6 0 1.385424 0.390378 -0.001015 8 6 0 0.298136 1.342778 -0.003797 9 6 0 -1.007079 0.905285 -0.003715 10 1 0 -1.831650 1.605459 -0.002701 11 8 0 0.699893 2.622515 -0.005143 12 6 0 -0.293997 3.651005 -0.005082 13 1 0 0.260061 4.588998 -0.005860 14 1 0 -0.919831 3.590808 -0.903099 15 1 0 -0.918811 3.591699 0.893710 16 8 0 2.571819 0.954151 0.000116 17 6 0 3.856963 0.283365 0.023211 18 1 0 4.574515 1.102630 0.033914 19 1 0 3.952182 -0.325081 0.922171 20 1 0 3.982532 -0.328419 -0.869625 21 8 0 2.174516 -1.837407 -0.004666 22 6 0 1.959588 -3.251195 -0.007771 23 1 0 2.953754 -3.697234 -0.006938 24 1 0 1.415267 -3.567210 0.889903 25 1 0 1.417417 -3.563164 -0.907945 26 1 0 -0.446772 -2.493690 -0.006268 27 1 0 -2.769721 -2.060884 -0.002276 28 1 0 -5.517969 -0.274351 -0.780044 29 1 0 -4.928874 -1.837394 -0.119929 30 1 0 -5.393409 -0.503516 0.991262 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7542902 0.4074283 0.2663543 Standard basis: 6-31G(d) (6D, 7F) There are 255 symmetry adapted cartesian basis functions of A symmetry. There are 255 symmetry adapted basis functions of A symmetry. 255 basis functions, 480 primitive gaussians, 255 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1016.1333204910 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 255 RedAO= T EigKep= 3.63D-04 NBF= 255 NBsUse= 255 1.00D-06 EigRej= -1.00D+00 NBFU= 255 Initial guess from the checkpoint file: "/scratch/webmo-13362/537551/Gau-24135.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000277 0.000078 -0.000044 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -728.805000338 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042752 -0.000178320 -0.000473043 2 8 0.000023625 -0.000127348 0.000482413 3 6 -0.000111002 -0.000042729 -0.000098446 4 6 0.000028556 0.000077835 0.000051027 5 6 0.000021343 0.000020654 0.000018857 6 6 -0.000012274 -0.000051333 -0.000045108 7 6 -0.000025655 0.000136464 0.000033757 8 6 0.000011417 0.000046643 0.000018616 9 6 0.000016961 -0.000054046 -0.000022226 10 1 0.000004438 0.000046280 0.000000922 11 8 0.000007602 -0.000078614 -0.000003659 12 6 0.000003014 0.000023311 0.000008629 13 1 -0.000000032 0.000001138 0.000000007 14 1 -0.000000028 -0.000001139 -0.000000651 15 1 -0.000000378 -0.000001725 0.000001297 16 8 -0.000022589 -0.000116302 -0.000036195 17 6 0.000014855 -0.000001189 0.000049632 18 1 -0.000006703 0.000013120 -0.000001377 19 1 -0.000017594 0.000023966 0.000018751 20 1 0.000000534 0.000009518 -0.000000076 21 8 0.000034976 -0.000012834 -0.000032137 22 6 -0.000005234 -0.000129567 -0.000005802 23 1 0.000000116 0.000062732 0.000000547 24 1 -0.000034015 0.000039093 0.000015729 25 1 0.000032550 0.000041650 -0.000017090 26 1 0.000003195 -0.000012382 -0.000000007 27 1 0.000029577 -0.000022215 0.000008538 28 1 -0.000110938 0.000239916 -0.000067982 29 1 0.000176626 0.000161697 0.000012511 30 1 -0.000105694 -0.000114275 0.000082569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000482413 RMS 0.000094017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000445926 RMS 0.000066126 Search for a local minimum. Step number 11 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -8.54D-06 DEPred=-5.21D-06 R= 1.64D+00 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 7.7320D-01 4.5242D-01 Trust test= 1.64D+00 RLast= 1.51D-01 DXMaxT set to 4.60D-01 ITU= 1 1 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00020 0.00959 0.01194 0.01296 0.01605 Eigenvalues --- 0.01675 0.01797 0.01887 0.01964 0.01987 Eigenvalues --- 0.02078 0.02096 0.02151 0.02198 0.02300 Eigenvalues --- 0.02370 0.02537 0.02562 0.02916 0.10067 Eigenvalues --- 0.10077 0.10123 0.10545 0.10691 0.10726 Eigenvalues --- 0.10781 0.10802 0.15945 0.15975 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16021 0.16103 Eigenvalues --- 0.17385 0.18733 0.22244 0.23476 0.23489 Eigenvalues --- 0.24986 0.24998 0.25000 0.25000 0.25002 Eigenvalues --- 0.25002 0.25006 0.26888 0.30549 0.31704 Eigenvalues --- 0.34103 0.34106 0.34106 0.34209 0.34628 Eigenvalues --- 0.34792 0.34855 0.34878 0.34884 0.34918 Eigenvalues --- 0.35584 0.35784 0.36743 0.37498 0.38333 Eigenvalues --- 0.40902 0.40923 0.40950 0.41132 0.42947 Eigenvalues --- 0.45881 0.46980 0.47954 0.49500 0.53831 Eigenvalues --- 0.56841 0.57087 0.66326 0.69419 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-6.53417443D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.35927 0.39236 -0.04907 -1.41125 0.70870 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01005736 RMS(Int)= 0.00013667 Iteration 2 RMS(Cart)= 0.00017410 RMS(Int)= 0.00000452 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73933 0.00045 0.00035 0.00060 0.00094 2.74027 R2 2.05943 0.00026 0.00248 -0.00086 0.00162 2.06105 R3 2.06493 0.00018 0.00231 -0.00120 0.00111 2.06605 R4 2.06217 0.00011 0.00204 -0.00139 0.00065 2.06282 R5 2.46062 -0.00004 -0.00002 -0.00003 -0.00004 2.46058 R6 2.63026 0.00005 0.00011 -0.00001 0.00010 2.63036 R7 2.06261 0.00002 0.00000 0.00001 0.00001 2.06262 R8 2.69130 0.00001 0.00006 -0.00005 0.00000 2.69130 R9 2.69057 -0.00003 -0.00005 -0.00003 -0.00007 2.69050 R10 2.60953 -0.00001 0.00001 -0.00002 -0.00001 2.60953 R11 2.04727 0.00000 -0.00001 0.00002 0.00001 2.04727 R12 2.70893 0.00008 0.00005 0.00009 0.00014 2.70907 R13 2.55766 0.00001 -0.00001 0.00000 -0.00000 2.55766 R14 2.73147 -0.00002 0.00001 -0.00003 -0.00002 2.73145 R15 2.48222 0.00003 0.00002 0.00003 0.00004 2.48226 R16 2.60137 0.00001 0.00001 0.00000 0.00001 2.60138 R17 2.53473 -0.00000 -0.00002 0.00001 -0.00001 2.53471 R18 2.04419 -0.00001 -0.00003 0.00002 -0.00000 2.04419 R19 2.70278 -0.00001 0.00002 -0.00002 0.00000 2.70278 R20 2.05868 -0.00000 -0.00001 0.00001 -0.00000 2.05868 R21 2.07158 -0.00000 -0.00001 0.00001 -0.00001 2.07157 R22 2.07159 0.00000 0.00000 0.00000 0.00000 2.07159 R23 2.73983 0.00003 0.00004 0.00003 0.00008 2.73991 R24 2.05815 0.00000 -0.00000 0.00000 0.00000 2.05815 R25 2.05920 -0.00003 -0.00004 -0.00004 -0.00007 2.05912 R26 2.05902 0.00001 0.00001 0.00001 0.00002 2.05904 R27 2.70237 -0.00000 0.00003 -0.00002 0.00001 2.70238 R28 2.05912 0.00000 -0.00000 0.00000 0.00000 2.05912 R29 2.07179 -0.00004 -0.00009 -0.00002 -0.00011 2.07167 R30 2.07146 0.00005 0.00008 0.00003 0.00012 2.07158 A1 1.86210 0.00000 0.00168 0.00012 0.00181 1.86391 A2 1.93093 -0.00011 0.00050 -0.00088 -0.00037 1.93056 A3 1.87679 -0.00012 -0.00068 -0.00135 -0.00203 1.87477 A4 1.93312 -0.00004 -0.00074 0.00031 -0.00041 1.93271 A5 1.92593 0.00007 -0.00076 0.00081 0.00005 1.92598 A6 1.93294 0.00019 -0.00001 0.00092 0.00092 1.93386 A7 2.09773 -0.00011 0.00000 -0.00008 -0.00008 2.09765 A8 2.12952 0.00006 0.00040 -0.00013 0.00027 2.12978 A9 2.04855 -0.00000 -0.00015 0.00022 0.00007 2.04862 A10 2.10511 -0.00005 -0.00025 -0.00008 -0.00033 2.10478 A11 2.05472 0.00002 -0.00009 0.00005 -0.00004 2.05469 A12 2.12761 -0.00001 0.00013 -0.00007 0.00006 2.12767 A13 2.10085 -0.00001 -0.00004 0.00002 -0.00002 2.10083 A14 2.10757 0.00001 0.00009 -0.00005 0.00005 2.10761 A15 2.07960 -0.00000 -0.00005 0.00004 -0.00001 2.07959 A16 2.09601 -0.00001 -0.00004 0.00000 -0.00003 2.09598 A17 2.08100 0.00000 -0.00007 0.00007 0.00000 2.08100 A18 2.17821 -0.00007 -0.00008 -0.00018 -0.00026 2.17795 A19 2.02398 0.00007 0.00015 0.00011 0.00026 2.02424 A20 2.08972 -0.00004 -0.00004 -0.00007 -0.00011 2.08961 A21 2.21484 0.00015 0.00027 0.00020 0.00047 2.21531 A22 1.97862 -0.00012 -0.00023 -0.00013 -0.00036 1.97826 A23 2.09881 0.00003 0.00009 0.00000 0.00009 2.09890 A24 1.98597 -0.00004 -0.00015 0.00004 -0.00011 1.98586 A25 2.19841 0.00001 0.00006 -0.00005 0.00002 2.19843 A26 2.08842 0.00001 -0.00004 0.00003 -0.00001 2.08841 A27 2.08059 -0.00001 0.00001 -0.00000 0.00001 2.08060 A28 2.11418 -0.00000 0.00002 -0.00003 -0.00000 2.11417 A29 2.06911 0.00002 0.00006 -0.00002 0.00004 2.06915 A30 1.83976 -0.00000 -0.00004 0.00003 -0.00001 1.83975 A31 1.93606 0.00000 0.00002 -0.00001 0.00001 1.93607 A32 1.93607 -0.00000 -0.00006 0.00003 -0.00003 1.93604 A33 1.91457 -0.00000 0.00001 0.00001 0.00002 1.91459 A34 1.91457 -0.00000 0.00002 -0.00003 -0.00001 1.91456 A35 1.92120 0.00000 0.00004 -0.00003 0.00001 1.92121 A36 2.21685 0.00019 0.00028 0.00028 0.00056 2.21741 A37 1.80917 -0.00002 -0.00006 -0.00004 -0.00010 1.80907 A38 1.92723 0.00002 0.00005 0.00004 0.00009 1.92732 A39 1.92716 -0.00001 -0.00000 0.00001 0.00000 1.92717 A40 1.93301 0.00000 -0.00002 0.00003 0.00001 1.93302 A41 1.93316 -0.00001 -0.00000 -0.00006 -0.00006 1.93310 A42 1.93095 0.00000 0.00003 0.00002 0.00005 1.93100 A43 2.07354 -0.00003 -0.00002 -0.00010 -0.00012 2.07343 A44 1.84166 0.00000 -0.00000 0.00001 0.00001 1.84168 A45 1.93672 -0.00002 -0.00012 -0.00001 -0.00012 1.93660 A46 1.93637 0.00003 0.00010 0.00001 0.00011 1.93648 A47 1.91173 0.00005 0.00009 0.00024 0.00033 1.91206 A48 1.91282 -0.00005 -0.00009 -0.00024 -0.00032 1.91250 A49 1.92281 -0.00000 0.00001 -0.00002 -0.00001 1.92280 D1 -2.27377 0.00005 0.04103 0.00019 0.04124 -2.23252 D2 -0.16975 -0.00006 0.04155 0.00012 0.04166 -0.12810 D3 1.94318 0.00003 0.04142 -0.00013 0.04128 1.98446 D4 -3.11300 -0.00012 -0.01537 -0.00001 -0.01538 -3.12838 D5 0.03166 -0.00008 -0.01631 -0.00034 -0.01665 0.01501 D6 -3.13465 0.00002 -0.00471 0.00040 -0.00431 -3.13896 D7 0.00605 0.00003 -0.00405 0.00042 -0.00363 0.00242 D8 0.00377 -0.00002 -0.00374 0.00074 -0.00300 0.00077 D9 -3.13872 -0.00002 -0.00308 0.00076 -0.00232 -3.14103 D10 3.14156 -0.00000 0.00062 -0.00009 0.00054 -3.14109 D11 0.00145 -0.00000 0.00088 -0.00055 0.00034 0.00179 D12 0.00085 -0.00000 -0.00003 -0.00011 -0.00013 0.00072 D13 -3.13926 -0.00001 0.00023 -0.00057 -0.00033 -3.13960 D14 -3.14062 -0.00001 -0.00019 -0.00045 -0.00064 -3.14126 D15 0.00188 -0.00002 -0.00020 -0.00070 -0.00090 0.00098 D16 0.00005 -0.00000 0.00049 -0.00043 0.00006 0.00011 D17 -3.14063 -0.00001 0.00047 -0.00068 -0.00020 -3.14083 D18 0.00063 0.00000 -0.00053 0.00034 -0.00019 0.00044 D19 -3.14012 0.00001 0.00005 -0.00004 0.00001 -3.14011 D20 3.14073 0.00000 -0.00079 0.00080 0.00001 3.14074 D21 -0.00002 0.00001 -0.00021 0.00042 0.00021 0.00019 D22 -0.00294 0.00001 0.00063 -0.00005 0.00058 -0.00236 D23 -3.14158 -0.00001 0.00008 0.00002 0.00010 -3.14149 D24 3.13788 0.00001 0.00010 0.00030 0.00040 3.13828 D25 -0.00077 -0.00001 -0.00044 0.00036 -0.00008 -0.00085 D26 0.00005 -0.00001 0.00018 0.00003 0.00021 0.00026 D27 -3.14072 -0.00000 0.00074 -0.00034 0.00040 -3.14032 D28 0.00387 -0.00002 -0.00018 -0.00048 -0.00066 0.00321 D29 -3.13867 -0.00002 -0.00074 -0.00011 -0.00085 -3.13951 D30 -3.14029 -0.00000 0.00030 -0.00054 -0.00024 -3.14053 D31 0.00036 -0.00001 -0.00026 -0.00017 -0.00043 -0.00007 D32 -0.02037 0.00006 0.00111 0.00146 0.00257 -0.01780 D33 3.12402 0.00004 0.00060 0.00152 0.00212 3.12613 D34 -0.00239 0.00001 -0.00038 0.00071 0.00033 -0.00206 D35 3.13827 0.00002 -0.00036 0.00097 0.00060 3.13887 D36 3.14027 0.00002 0.00026 0.00029 0.00055 3.14081 D37 -0.00226 0.00003 0.00027 0.00054 0.00082 -0.00144 D38 -3.13934 -0.00002 -0.00269 -0.00035 -0.00304 3.14081 D39 0.00125 -0.00003 -0.00329 0.00005 -0.00324 -0.00199 D40 3.14118 0.00000 0.00306 -0.00044 0.00261 -3.13939 D41 -1.07087 0.00000 0.00306 -0.00042 0.00264 -1.06823 D42 1.07005 0.00000 0.00308 -0.00044 0.00264 1.07269 D43 -3.12442 -0.00002 -0.00092 -0.00093 -0.00185 -3.12627 D44 -1.05344 -0.00002 -0.00094 -0.00090 -0.00185 -1.05529 D45 1.08764 -0.00000 -0.00088 -0.00085 -0.00173 1.08592 D46 -3.13997 -0.00004 -0.00112 -0.00033 -0.00145 -3.14142 D47 -1.07076 0.00000 -0.00107 -0.00004 -0.00112 -1.07188 D48 1.07289 0.00000 -0.00107 -0.00006 -0.00113 1.07176 Item Value Threshold Converged? Maximum Force 0.000446 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.052792 0.001800 NO RMS Displacement 0.010059 0.001200 NO Predicted change in Energy=-2.290756D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019997 -0.007180 -0.001390 2 8 0 0.016562 -0.025665 1.448121 3 6 0 1.157912 -0.007410 2.074539 4 6 0 1.238086 -0.039668 3.463782 5 6 0 2.534164 -0.012585 4.053459 6 6 0 2.686499 -0.042685 5.425603 7 6 0 1.521044 -0.102406 6.258243 8 6 0 0.208533 -0.127210 5.653308 9 6 0 0.075415 -0.097537 4.283488 10 1 0 -0.899758 -0.118035 3.815754 11 8 0 -0.795356 -0.180798 6.541256 12 6 0 -2.139324 -0.208569 6.052797 13 1 0 -2.769272 -0.248552 6.940702 14 1 0 -2.366299 0.697634 5.479215 15 1 0 -2.313435 -1.097881 5.435908 16 8 0 1.489912 -0.136919 7.570977 17 6 0 2.625954 -0.143001 8.471849 18 1 0 2.170288 -0.191777 9.459867 19 1 0 3.250127 -1.017634 8.290903 20 1 0 3.205712 0.772593 8.358727 21 8 0 3.875812 -0.018853 6.071207 22 6 0 5.077810 0.042195 5.298880 23 1 0 5.890556 0.050921 6.024612 24 1 0 5.173212 -0.837543 4.651735 25 1 0 5.111753 0.958651 4.698315 26 1 0 3.405352 0.033367 3.411109 27 1 0 2.063426 0.036366 1.466693 28 1 0 -0.688368 0.805132 -0.289431 29 1 0 0.981580 0.152394 -0.409673 30 1 0 -0.424431 -0.966270 -0.330277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450090 0.000000 3 C 2.386829 1.302080 0.000000 4 C 3.686630 2.356948 1.391928 0.000000 5 C 4.792241 3.623021 2.410440 1.424174 0.000000 6 C 6.064539 4.790534 3.683402 2.438575 1.380901 7 C 6.447238 5.040498 4.200507 2.809450 2.428075 8 C 5.660587 4.210791 3.704492 2.421088 2.825104 9 C 4.286893 2.836889 2.461581 1.423753 2.470947 10 H 3.918782 2.540445 2.697790 2.168041 3.443755 11 O 6.590716 5.159777 4.878205 3.691294 4.159704 12 C 6.417576 5.087665 5.170954 4.258923 5.086969 13 H 7.470570 6.162710 6.257832 5.309569 6.043036 14 H 6.003243 4.738238 4.950653 4.194899 5.152837 15 H 6.001141 4.741411 4.953602 4.197904 5.156379 16 O 7.722526 6.298611 5.507979 4.116057 3.671356 17 C 8.877797 7.493694 6.564990 5.197844 4.421266 18 H 9.713228 8.297843 7.456672 6.070023 5.421601 19 H 8.970889 7.633061 6.636347 5.320322 4.413463 20 H 8.994709 7.652736 6.655291 5.337771 4.427506 21 O 7.214838 6.022190 4.833266 3.709002 2.423089 22 C 7.354110 6.359967 5.075868 4.256497 2.832703 23 H 8.441013 7.446740 6.164770 5.311453 3.892921 24 H 7.022143 6.124813 4.842901 4.187249 2.828969 25 H 7.025305 6.123202 4.842554 4.186407 2.828975 26 H 4.835267 3.916721 2.615161 2.169136 1.083371 27 H 2.549081 2.047888 1.091489 2.162252 2.629706 28 H 1.090660 2.050912 3.107625 4.302502 5.469376 29 H 1.093304 2.101039 2.495585 3.886687 4.728350 30 H 1.091599 2.059590 3.034199 4.244695 5.374007 6 7 8 9 10 6 C 0.000000 7 C 1.433577 0.000000 8 C 2.489841 1.445422 0.000000 9 C 2.850473 2.447350 1.376593 0.000000 10 H 3.931734 3.438936 2.145927 1.081739 0.000000 11 O 3.658835 2.334942 1.341312 2.421299 2.728223 12 C 4.869237 3.667666 2.382991 2.836873 2.559118 13 H 5.665981 4.346714 3.246449 3.895617 3.643819 14 H 5.107026 4.044550 2.709324 2.832671 2.362871 15 H 5.110077 4.046039 2.711049 2.834671 2.362939 16 O 2.458320 1.313558 2.306400 3.579097 4.451133 17 C 3.048499 2.474374 3.713266 4.904047 5.840419 18 H 4.069889 3.268012 4.282819 5.585004 6.425468 19 H 3.078660 2.821184 4.123233 5.194685 6.169100 20 H 3.088281 2.831212 4.136667 5.211857 6.187625 21 O 1.353454 2.363662 3.692603 4.200613 5.282327 22 C 2.396170 3.686715 4.885097 5.106320 6.160897 23 H 3.260913 4.378438 5.696927 6.072019 7.142546 24 H 2.722941 4.057046 5.114270 5.164373 6.172319 25 H 2.722770 4.056156 5.112012 5.162588 6.170610 26 H 2.140261 3.416902 3.908054 3.444802 4.326734 27 H 4.008421 4.824146 4.582045 3.450284 3.784493 28 H 6.691049 6.969732 6.081928 4.723322 4.213012 29 H 6.082372 6.694553 6.118458 4.786373 4.633227 30 H 6.607651 6.923852 6.075192 4.721374 4.258522 11 12 13 14 15 11 O 0.000000 12 C 1.430250 0.000000 13 H 2.015066 1.089407 0.000000 14 H 2.089841 1.096229 1.787064 0.000000 15 H 2.089832 1.096240 1.787051 1.796815 0.000000 16 O 2.506931 3.934636 4.307012 4.465681 4.466253 17 C 3.928611 5.344529 5.609280 5.880911 5.875908 18 H 4.160944 5.493739 5.545148 6.100595 6.092376 19 H 4.486368 5.891510 6.216727 6.510912 6.253852 20 H 4.496743 5.903338 6.225268 6.272520 6.519396 21 O 4.697551 6.018156 6.705664 6.310924 6.314640 22 C 6.007271 7.260737 8.022269 7.475084 7.479910 23 H 6.709846 8.034121 8.713295 8.300081 8.304925 24 H 6.294872 7.472066 8.286696 7.738586 7.532104 25 H 6.291956 7.468276 8.282281 7.523243 7.739947 26 H 5.243056 6.146583 7.117828 6.166868 6.171228 27 H 5.828464 6.225388 7.307594 6.013324 6.016485 28 H 6.902304 6.584582 7.597054 6.008684 6.248344 29 H 7.182196 7.185670 8.261819 6.795923 6.825769 30 H 6.926220 6.652714 7.673365 6.347411 6.069147 16 17 18 19 20 16 O 0.000000 17 C 1.449896 0.000000 18 H 2.008439 1.089124 0.000000 19 H 2.095784 1.089640 1.792922 0.000000 20 H 2.095646 1.089600 1.792937 1.792062 0.000000 21 O 2.820598 2.709361 3.797596 2.513185 2.511607 22 C 4.250591 4.014177 5.081559 3.662767 3.660723 23 H 4.668211 4.084629 5.069543 3.640020 3.630053 24 H 4.751795 4.643724 5.705497 4.119980 4.495040 25 H 4.750810 4.651063 5.713850 4.503115 4.131129 26 H 4.582839 5.123441 6.177665 4.994105 5.006519 27 H 6.133616 7.029994 7.997144 7.006356 7.024741 28 H 8.210870 9.415079 10.208553 9.615423 9.484490 29 H 8.002055 9.037292 9.946824 9.067265 9.067318 30 H 8.172047 9.352007 10.157723 9.371754 9.576031 21 22 23 24 25 21 O 0.000000 22 C 1.430040 0.000000 23 H 2.016490 1.089641 0.000000 24 H 2.090071 1.096283 1.785704 0.000000 25 H 2.089951 1.096231 1.785937 1.797848 0.000000 26 H 2.701884 2.522077 3.606514 2.328727 2.329131 27 H 4.948671 4.875675 5.951618 4.536406 4.537211 28 H 7.872002 8.065985 9.149766 7.840385 7.651313 29 H 7.099839 7.027007 8.093724 6.645872 6.618151 30 H 7.769729 7.935936 9.016560 7.494707 7.722784 26 27 28 29 30 26 H 0.000000 27 H 2.362526 0.000000 28 H 5.572088 3.353706 0.000000 29 H 4.526281 2.169010 1.797012 0.000000 30 H 5.446511 3.228593 1.791423 1.798493 0.000000 Stoichiometry C11H15O4(1+) Framework group C1[X(C11H15O4)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.959352 -0.752871 0.013095 2 8 0 -3.620512 -0.196115 -0.003898 3 6 0 -2.583775 -0.983886 -0.001568 4 6 0 -1.282072 -0.490903 -0.001886 5 6 0 -0.215960 -1.435189 -0.002515 6 6 0 1.099494 -1.015109 -0.002255 7 6 0 1.385842 0.389578 -0.000792 8 6 0 0.299082 1.342570 -0.002580 9 6 0 -1.006421 0.905911 -0.001858 10 1 0 -1.830537 1.606617 -0.000657 11 8 0 0.701679 2.622035 -0.003490 12 6 0 -0.291493 3.651218 -0.006258 13 1 0 0.263226 4.588815 -0.008836 14 1 0 -0.916908 3.589440 -0.904455 15 1 0 -0.916797 3.594352 0.892353 16 8 0 2.572365 0.953135 -0.000473 17 6 0 3.857830 0.282765 0.019068 18 1 0 4.575046 1.102342 0.028305 19 1 0 3.955624 -0.326048 0.917455 20 1 0 3.981398 -0.328494 -0.874420 21 8 0 2.173231 -1.839077 -0.004453 22 6 0 1.956834 -3.252646 -0.007602 23 1 0 2.950532 -3.699726 -0.008740 24 1 0 1.413568 -3.568188 0.890803 25 1 0 1.412938 -3.563950 -0.907040 26 1 0 -0.448235 -2.493366 -0.004414 27 1 0 -2.770537 -2.059279 -0.001070 28 1 0 -5.502821 -0.291957 -0.812580 29 1 0 -4.925909 -1.839362 -0.104088 30 1 0 -5.414741 -0.479652 0.966804 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7541807 0.4073855 0.2663197 Standard basis: 6-31G(d) (6D, 7F) There are 255 symmetry adapted cartesian basis functions of A symmetry. There are 255 symmetry adapted basis functions of A symmetry. 255 basis functions, 480 primitive gaussians, 255 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1016.0786517177 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 255 RedAO= T EigKep= 3.63D-04 NBF= 255 NBsUse= 255 1.00D-06 EigRej= -1.00D+00 NBFU= 255 Initial guess from the checkpoint file: "/scratch/webmo-13362/537551/Gau-24135.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000103 0.000039 0.000255 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -728.805003075 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009633 -0.000135356 -0.000556652 2 8 0.000073313 0.000101294 0.000211327 3 6 -0.000100242 -0.000048974 -0.000052971 4 6 0.000015239 -0.000023627 0.000032284 5 6 -0.000018560 0.000036399 -0.000016196 6 6 -0.000028024 -0.000023774 0.000009297 7 6 0.000000434 0.000081619 0.000008564 8 6 0.000016207 -0.000005018 0.000002420 9 6 0.000003401 -0.000036705 -0.000016001 10 1 0.000000172 0.000027474 0.000000706 11 8 -0.000025087 0.000002297 -0.000005740 12 6 0.000015370 -0.000007932 0.000005517 13 1 -0.000001541 -0.000004857 -0.000000092 14 1 -0.000001699 0.000001992 0.000001247 15 1 -0.000003302 0.000001666 -0.000003222 16 8 0.000029180 -0.000098630 -0.000008330 17 6 -0.000003500 0.000026929 -0.000033364 18 1 0.000003938 0.000010301 -0.000000626 19 1 0.000001429 -0.000002036 -0.000006139 20 1 0.000010330 0.000013444 -0.000016640 21 8 0.000008992 -0.000001162 0.000052221 22 6 -0.000005656 -0.000050559 0.000018024 23 1 -0.000000569 0.000025286 0.000000126 24 1 -0.000009310 0.000011255 0.000000564 25 1 0.000013392 0.000013630 -0.000000493 26 1 -0.000005251 -0.000016721 0.000003352 27 1 0.000010713 0.000028409 0.000003087 28 1 0.000153904 -0.000118372 0.000120278 29 1 -0.000209318 -0.000001951 0.000116450 30 1 0.000065677 0.000193679 0.000131001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000556652 RMS 0.000082289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235416 RMS 0.000052918 Search for a local minimum. Step number 12 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -2.74D-06 DEPred=-2.29D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 7.61D-02 DXNew= 7.7320D-01 2.2822D-01 Trust test= 1.19D+00 RLast= 7.61D-02 DXMaxT set to 4.60D-01 ITU= 1 1 1 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00018 0.00917 0.01206 0.01293 0.01580 Eigenvalues --- 0.01657 0.01796 0.01887 0.01966 0.01987 Eigenvalues --- 0.02074 0.02095 0.02131 0.02191 0.02290 Eigenvalues --- 0.02321 0.02514 0.02586 0.02987 0.10067 Eigenvalues --- 0.10077 0.10124 0.10423 0.10690 0.10698 Eigenvalues --- 0.10740 0.10793 0.15918 0.15947 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16021 0.16087 Eigenvalues --- 0.17413 0.18257 0.22213 0.23477 0.23489 Eigenvalues --- 0.24950 0.24998 0.25000 0.25000 0.25002 Eigenvalues --- 0.25002 0.25008 0.26405 0.30551 0.31713 Eigenvalues --- 0.34103 0.34106 0.34106 0.34205 0.34621 Eigenvalues --- 0.34792 0.34855 0.34875 0.34884 0.34918 Eigenvalues --- 0.35584 0.35784 0.36743 0.37507 0.38335 Eigenvalues --- 0.40852 0.40916 0.40945 0.41075 0.41749 Eigenvalues --- 0.46176 0.47124 0.47735 0.49503 0.54179 Eigenvalues --- 0.56946 0.60017 0.66420 0.73927 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-2.45648818D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.39640 -0.40933 -0.19116 0.24509 -0.04101 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01279466 RMS(Int)= 0.00025784 Iteration 2 RMS(Cart)= 0.00026620 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74027 0.00019 0.00040 0.00003 0.00043 2.74070 R2 2.06105 -0.00021 0.00069 -0.00062 0.00007 2.06111 R3 2.06605 -0.00024 0.00040 -0.00062 -0.00022 2.06583 R4 2.06282 -0.00023 0.00013 -0.00059 -0.00045 2.06237 R5 2.46058 -0.00008 -0.00028 -0.00004 -0.00032 2.46025 R6 2.63036 0.00003 0.00017 -0.00001 0.00016 2.63052 R7 2.06262 0.00001 0.00002 0.00002 0.00004 2.06265 R8 2.69130 0.00000 -0.00006 0.00001 -0.00005 2.69125 R9 2.69050 0.00000 -0.00009 0.00002 -0.00007 2.69044 R10 2.60953 0.00001 0.00005 0.00001 0.00006 2.60958 R11 2.04727 -0.00001 0.00000 -0.00001 -0.00001 2.04727 R12 2.70907 -0.00008 -0.00005 -0.00007 -0.00012 2.70895 R13 2.55766 0.00004 0.00005 0.00003 0.00007 2.55773 R14 2.73145 -0.00000 -0.00007 -0.00001 -0.00007 2.73138 R15 2.48226 -0.00006 0.00007 -0.00004 0.00003 2.48229 R16 2.60138 0.00001 0.00005 -0.00000 0.00005 2.60143 R17 2.53471 0.00001 0.00003 0.00001 0.00004 2.53475 R18 2.04419 -0.00000 -0.00000 -0.00000 -0.00001 2.04418 R19 2.70278 -0.00001 -0.00004 -0.00001 -0.00004 2.70274 R20 2.05868 0.00000 0.00000 0.00000 0.00000 2.05868 R21 2.07157 0.00000 0.00000 0.00000 0.00001 2.07158 R22 2.07159 0.00000 0.00001 0.00000 0.00001 2.07160 R23 2.73991 -0.00003 -0.00002 -0.00003 -0.00005 2.73986 R24 2.05815 -0.00000 0.00000 -0.00000 0.00000 2.05815 R25 2.05912 0.00000 -0.00003 0.00002 -0.00002 2.05911 R26 2.05904 0.00002 0.00003 0.00001 0.00004 2.05908 R27 2.70238 -0.00001 -0.00003 -0.00001 -0.00004 2.70234 R28 2.05912 -0.00000 0.00000 0.00000 0.00000 2.05913 R29 2.07167 -0.00001 -0.00006 0.00003 -0.00003 2.07164 R30 2.07158 0.00001 0.00007 -0.00003 0.00005 2.07162 A1 1.86391 -0.00010 0.00103 -0.00001 0.00102 1.86494 A2 1.93056 -0.00002 0.00045 -0.00014 0.00030 1.93086 A3 1.87477 -0.00006 -0.00208 -0.00009 -0.00217 1.87260 A4 1.93271 0.00002 -0.00004 0.00025 0.00021 1.93292 A5 1.92598 0.00007 0.00020 0.00013 0.00033 1.92631 A6 1.93386 0.00008 0.00041 -0.00015 0.00026 1.93412 A7 2.09765 0.00005 0.00149 -0.00017 0.00132 2.09897 A8 2.12978 -0.00000 0.00023 -0.00012 0.00010 2.12989 A9 2.04862 0.00001 -0.00003 0.00002 -0.00001 2.04861 A10 2.10478 -0.00001 -0.00020 0.00010 -0.00009 2.10469 A11 2.05469 0.00001 -0.00007 0.00005 -0.00002 2.05467 A12 2.12767 -0.00001 0.00008 -0.00006 0.00002 2.12769 A13 2.10083 0.00000 -0.00001 0.00001 -0.00000 2.10083 A14 2.10761 -0.00001 0.00000 -0.00003 -0.00003 2.10758 A15 2.07959 0.00001 0.00003 0.00001 0.00004 2.07963 A16 2.09598 0.00001 -0.00003 0.00002 -0.00001 2.09597 A17 2.08100 0.00001 0.00002 0.00001 0.00003 2.08103 A18 2.17795 0.00009 -0.00007 0.00016 0.00009 2.17804 A19 2.02424 -0.00010 0.00005 -0.00016 -0.00011 2.02412 A20 2.08961 0.00003 -0.00005 0.00005 0.00000 2.08961 A21 2.21531 -0.00015 0.00009 -0.00024 -0.00014 2.21517 A22 1.97826 0.00012 -0.00005 0.00018 0.00014 1.97840 A23 2.09890 -0.00002 0.00004 -0.00005 -0.00001 2.09889 A24 1.98586 0.00003 -0.00000 0.00004 0.00004 1.98589 A25 2.19843 -0.00000 -0.00004 0.00001 -0.00003 2.19840 A26 2.08841 0.00000 -0.00001 0.00001 0.00001 2.08842 A27 2.08060 -0.00000 0.00004 -0.00002 0.00002 2.08061 A28 2.11417 0.00000 -0.00003 0.00000 -0.00003 2.11415 A29 2.06915 0.00000 0.00003 0.00000 0.00003 2.06918 A30 1.83975 0.00000 0.00001 -0.00000 0.00001 1.83976 A31 1.93607 -0.00000 0.00002 -0.00001 0.00001 1.93608 A32 1.93604 0.00001 0.00001 0.00002 0.00004 1.93608 A33 1.91459 -0.00000 -0.00002 0.00001 -0.00001 1.91458 A34 1.91456 -0.00000 -0.00001 -0.00002 -0.00003 1.91453 A35 1.92121 -0.00000 -0.00001 -0.00001 -0.00002 1.92120 A36 2.21741 -0.00018 0.00004 -0.00027 -0.00023 2.21718 A37 1.80907 0.00001 -0.00001 0.00004 0.00003 1.80911 A38 1.92732 -0.00001 0.00008 -0.00003 0.00006 1.92737 A39 1.92717 -0.00002 -0.00004 -0.00004 -0.00007 1.92709 A40 1.93302 0.00001 0.00001 0.00003 0.00004 1.93306 A41 1.93310 0.00000 -0.00005 0.00002 -0.00003 1.93307 A42 1.93100 -0.00000 -0.00000 -0.00002 -0.00002 1.93098 A43 2.07343 0.00004 -0.00001 0.00009 0.00008 2.07351 A44 1.84168 -0.00000 0.00001 -0.00000 0.00001 1.84168 A45 1.93660 -0.00000 -0.00004 0.00004 0.00001 1.93661 A46 1.93648 0.00001 0.00007 -0.00003 0.00004 1.93653 A47 1.91206 0.00002 0.00021 -0.00006 0.00015 1.91221 A48 1.91250 -0.00002 -0.00024 0.00005 -0.00019 1.91231 A49 1.92280 -0.00000 -0.00002 0.00000 -0.00001 1.92279 D1 -2.23252 0.00004 0.04280 0.00005 0.04285 -2.18967 D2 -0.12810 -0.00001 0.04363 0.00027 0.04390 -0.08419 D3 1.98446 0.00003 0.04310 -0.00005 0.04305 2.02751 D4 -3.12838 0.00007 -0.00217 0.00053 -0.00164 -3.13002 D5 0.01501 0.00008 -0.00204 0.00042 -0.00162 0.01339 D6 -3.13896 0.00003 -0.00011 0.00028 0.00017 -3.13879 D7 0.00242 0.00003 0.00002 0.00024 0.00026 0.00268 D8 0.00077 0.00001 -0.00024 0.00039 0.00015 0.00092 D9 -3.14103 0.00001 -0.00010 0.00035 0.00025 -3.14079 D10 -3.14109 -0.00000 -0.00004 -0.00009 -0.00013 -3.14122 D11 0.00179 -0.00001 0.00002 -0.00024 -0.00023 0.00156 D12 0.00072 -0.00000 -0.00017 -0.00006 -0.00023 0.00049 D13 -3.13960 -0.00001 -0.00011 -0.00021 -0.00032 -3.13992 D14 -3.14126 -0.00000 -0.00027 0.00000 -0.00026 -3.14152 D15 0.00098 -0.00001 -0.00045 -0.00000 -0.00045 0.00053 D16 0.00011 -0.00000 -0.00013 -0.00003 -0.00016 -0.00005 D17 -3.14083 -0.00001 -0.00031 -0.00004 -0.00035 -3.14118 D18 0.00044 0.00000 0.00026 0.00000 0.00026 0.00070 D19 -3.14011 0.00000 0.00045 -0.00016 0.00029 -3.13982 D20 3.14074 0.00001 0.00020 0.00015 0.00035 3.14109 D21 0.00019 0.00001 0.00039 -0.00001 0.00038 0.00057 D22 -0.00236 0.00000 -0.00006 0.00014 0.00008 -0.00228 D23 -3.14149 -0.00001 -0.00011 -0.00013 -0.00024 3.14146 D24 3.13828 0.00001 -0.00023 0.00029 0.00006 3.13833 D25 -0.00085 -0.00000 -0.00028 0.00002 -0.00026 -0.00111 D26 0.00026 -0.00000 -0.00033 0.00018 -0.00014 0.00012 D27 -3.14032 -0.00000 -0.00014 0.00002 -0.00012 -3.14043 D28 0.00321 -0.00001 -0.00024 -0.00023 -0.00047 0.00274 D29 -3.13951 -0.00001 -0.00032 -0.00014 -0.00046 -3.13997 D30 -3.14053 -0.00000 -0.00019 0.00000 -0.00019 -3.14073 D31 -0.00007 -0.00000 -0.00027 0.00010 -0.00018 -0.00025 D32 -0.01780 0.00005 -0.00062 0.00139 0.00077 -0.01703 D33 3.12613 0.00004 -0.00066 0.00113 0.00047 3.12660 D34 -0.00206 0.00001 0.00032 0.00018 0.00050 -0.00156 D35 3.13887 0.00002 0.00051 0.00019 0.00069 3.13957 D36 3.14081 0.00001 0.00041 0.00007 0.00049 3.14130 D37 -0.00144 0.00001 0.00060 0.00008 0.00068 -0.00076 D38 3.14081 0.00000 -0.00032 0.00016 -0.00017 3.14064 D39 -0.00199 0.00000 -0.00041 0.00026 -0.00015 -0.00214 D40 -3.13939 -0.00001 -0.00011 -0.00013 -0.00024 -3.13963 D41 -1.06823 -0.00001 -0.00012 -0.00012 -0.00024 -1.06847 D42 1.07269 -0.00001 -0.00011 -0.00012 -0.00023 1.07246 D43 -3.12627 -0.00002 0.00093 -0.00125 -0.00032 -3.12659 D44 -1.05529 -0.00000 0.00098 -0.00121 -0.00023 -1.05552 D45 1.08592 -0.00002 0.00101 -0.00128 -0.00027 1.08564 D46 -3.14142 -0.00002 -0.00060 0.00013 -0.00047 3.14129 D47 -1.07188 0.00000 -0.00036 0.00007 -0.00029 -1.07217 D48 1.07176 0.00001 -0.00035 0.00008 -0.00027 1.07149 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.079422 0.001800 NO RMS Displacement 0.012805 0.001200 NO Predicted change in Energy=-1.169644D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020857 -0.006453 -0.001846 2 8 0 0.017328 -0.026834 1.447825 3 6 0 1.158369 -0.008031 2.074435 4 6 0 1.238371 -0.040156 3.463774 5 6 0 2.534337 -0.012240 4.053597 6 6 0 2.686481 -0.042007 5.425799 7 6 0 1.521016 -0.102547 6.258260 8 6 0 0.208641 -0.128617 5.653178 9 6 0 0.075669 -0.098804 4.283321 10 1 0 -0.899452 -0.119598 3.815497 11 8 0 -0.795348 -0.183436 6.540969 12 6 0 -2.139209 -0.212322 6.052347 13 1 0 -2.769224 -0.253434 6.940154 14 1 0 -2.367061 0.693957 5.479227 15 1 0 -2.312377 -1.101474 5.434956 16 8 0 1.489934 -0.137125 7.571010 17 6 0 2.626174 -0.141564 8.471601 18 1 0 2.170831 -0.190671 9.459753 19 1 0 3.251482 -1.015386 8.290707 20 1 0 3.204689 0.774792 8.358102 21 8 0 3.875649 -0.017080 6.071709 22 6 0 5.077834 0.044684 5.299772 23 1 0 5.890322 0.054728 6.025776 24 1 0 5.174277 -0.835278 4.653118 25 1 0 5.111183 0.960880 4.698732 26 1 0 3.405602 0.033994 3.411381 27 1 0 2.064019 0.036126 1.466785 28 1 0 -0.655218 0.832800 -0.289691 29 1 0 0.985691 0.110365 -0.412057 30 1 0 -0.465682 -0.948195 -0.327912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450317 0.000000 3 C 2.387785 1.301909 0.000000 4 C 3.687453 2.356942 1.392011 0.000000 5 C 4.793293 3.622926 2.410474 1.424148 0.000000 6 C 6.065498 4.790499 3.683465 2.438558 1.380932 7 C 6.447909 5.040545 4.200576 2.809436 2.428068 8 C 5.660997 4.210933 3.704582 2.421086 2.825078 9 C 4.287248 2.837009 2.461637 1.423718 2.470893 10 H 3.918780 2.540661 2.697845 2.168019 3.443707 11 O 6.590871 5.159949 4.878288 3.691296 4.159703 12 C 6.417401 5.087895 5.171028 4.258919 5.086950 13 H 7.470334 6.162945 6.257909 5.309569 6.043025 14 H 6.003116 4.738887 4.951166 4.195248 5.153138 15 H 6.000745 4.741264 4.953261 4.197590 5.156086 16 O 7.723193 6.298740 5.508079 4.116075 3.671317 17 C 8.878306 7.493508 6.564755 5.197558 4.420851 18 H 9.713871 8.297915 7.456632 6.069917 5.421301 19 H 8.971765 7.632956 6.636107 5.320053 4.412902 20 H 8.994622 7.652046 6.654676 5.337133 4.426913 21 O 7.216019 6.022212 4.833414 3.709055 2.423204 22 C 7.355706 6.360136 5.076197 4.256708 2.832944 23 H 8.442631 7.446902 6.165097 5.311639 3.893150 24 H 7.024603 6.125488 4.843703 4.187853 2.829506 25 H 7.026307 6.123016 4.842567 4.186391 2.829010 26 H 4.836566 3.916587 2.615195 2.169132 1.083366 27 H 2.550568 2.047747 1.091509 2.162286 2.629664 28 H 1.090695 2.051890 3.095995 4.293743 5.454493 29 H 1.093188 2.101360 2.495292 3.886975 4.728150 30 H 1.091359 2.058021 3.048397 4.255023 5.392007 6 7 8 9 10 6 C 0.000000 7 C 1.433515 0.000000 8 C 2.489758 1.445383 0.000000 9 C 2.850407 2.447331 1.376619 0.000000 10 H 3.931667 3.438902 2.145932 1.081736 0.000000 11 O 3.658789 2.334954 1.341331 2.421323 2.728206 12 C 4.869174 3.667656 2.383011 2.836903 2.559119 13 H 5.665924 4.346713 3.246470 3.895650 3.643823 14 H 5.107130 4.044559 2.709451 2.832947 2.362995 15 H 5.109906 4.046058 2.711015 2.834497 2.362855 16 O 2.458191 1.313573 2.306483 3.579178 4.451219 17 C 3.048026 2.474222 3.713238 4.903936 5.840362 18 H 4.069494 3.267963 4.282996 5.585122 6.425676 19 H 3.078050 2.821104 4.123324 5.194714 6.169294 20 H 3.087735 2.830868 4.136311 5.211313 6.187016 21 O 1.353493 2.363557 3.692500 4.200578 5.282290 22 C 2.396240 3.686642 4.885076 5.106409 6.161007 23 H 3.260971 4.378313 5.696837 6.072061 7.142602 24 H 2.723131 4.057054 5.114395 5.164779 6.172843 25 H 2.722790 4.056144 5.112034 5.162548 6.170516 26 H 2.140278 3.416874 3.908025 3.444760 4.326706 27 H 4.008410 4.824139 4.582080 3.450307 3.784555 28 H 6.678253 6.963227 6.081798 4.723825 4.221289 29 H 6.082472 6.695150 6.119477 4.787324 4.634529 30 H 6.622877 6.931072 6.074526 4.719957 4.247654 11 12 13 14 15 11 O 0.000000 12 C 1.430227 0.000000 13 H 2.015053 1.089409 0.000000 14 H 2.089832 1.096232 1.787063 0.000000 15 H 2.089841 1.096243 1.787038 1.796809 0.000000 16 O 2.507119 3.934803 4.307196 4.465721 4.466572 17 C 3.928856 5.344780 5.609649 5.880883 5.876387 18 H 4.161439 5.494300 5.545852 6.100788 6.093251 19 H 4.486709 5.891920 6.217192 6.511090 6.254538 20 H 4.496718 5.903232 6.225389 6.272070 6.519446 21 O 4.697456 6.018057 6.705550 6.310945 6.314509 22 C 6.007235 7.260725 8.022223 7.475307 7.479784 23 H 6.709719 8.034015 8.713140 8.300103 8.304827 24 H 6.294863 7.472147 8.286633 7.739043 7.532073 25 H 6.292090 7.468390 8.282473 7.523599 7.739804 26 H 5.243050 6.146568 7.117818 6.167267 6.170853 27 H 5.828510 6.225450 7.307657 6.013892 6.016091 28 H 6.907263 6.596662 7.610492 6.019144 6.265714 29 H 7.183522 7.187326 8.263580 6.803584 6.821538 30 H 6.919180 6.637010 7.655964 6.327304 6.053464 16 17 18 19 20 16 O 0.000000 17 C 1.449871 0.000000 18 H 2.008442 1.089125 0.000000 19 H 2.095795 1.089632 1.792939 0.000000 20 H 2.095589 1.089620 1.792935 1.792057 0.000000 21 O 2.820275 2.708536 3.796759 2.512001 2.510944 22 C 4.250247 4.013207 5.080502 3.661284 3.659934 23 H 4.667759 4.083535 5.068237 3.638479 3.629168 24 H 4.751410 4.642723 5.704379 4.118450 4.494275 25 H 4.750688 4.650290 5.713060 4.501822 4.130416 26 H 4.582748 5.122905 6.177211 4.993273 5.005916 27 H 6.133608 7.029583 7.996898 7.005830 7.024031 28 H 8.205672 9.406230 10.202240 9.607358 9.470300 29 H 8.002804 9.037369 9.947252 9.063069 9.070894 30 H 8.177728 9.361712 10.164813 9.386289 9.585779 21 22 23 24 25 21 O 0.000000 22 C 1.430018 0.000000 23 H 2.016476 1.089643 0.000000 24 H 2.090044 1.096265 1.785784 0.000000 25 H 2.089980 1.096256 1.785838 1.797845 0.000000 26 H 2.702017 2.522398 3.606845 2.329325 2.329248 27 H 4.948753 4.875955 5.951920 4.537154 4.537164 28 H 7.856110 8.045564 9.128780 7.822842 7.625755 29 H 7.099811 7.026730 8.093467 6.640368 6.622931 30 H 7.789049 7.961608 9.042898 7.525460 7.746815 26 27 28 29 30 26 H 0.000000 27 H 2.362478 0.000000 28 H 5.552142 3.333789 0.000000 29 H 4.525536 2.167568 1.797072 0.000000 30 H 5.471183 3.254107 1.791460 1.798364 0.000000 Stoichiometry C11H15O4(1+) Framework group C1[X(C11H15O4)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.960025 -0.753016 0.011723 2 8 0 -3.620442 -0.197404 -0.003515 3 6 0 -2.583536 -0.984670 -0.000875 4 6 0 -1.281895 -0.491289 -0.001476 5 6 0 -0.215555 -1.435278 -0.001935 6 6 0 1.099805 -1.014803 -0.002094 7 6 0 1.385770 0.389899 -0.000921 8 6 0 0.298792 1.342584 -0.002454 9 6 0 -1.006617 0.905563 -0.001773 10 1 0 -1.830903 1.606066 -0.001027 11 8 0 0.701013 2.622188 -0.003117 12 6 0 -0.292415 3.651090 -0.005829 13 1 0 0.262049 4.588841 -0.007945 14 1 0 -0.917570 3.589450 -0.904220 15 1 0 -0.917973 3.593804 0.892584 16 8 0 2.572238 0.953609 -0.000759 17 6 0 3.857614 0.283099 0.017980 18 1 0 4.574956 1.102570 0.027020 19 1 0 3.955820 -0.325997 0.916120 20 1 0 3.980607 -0.327935 -0.875765 21 8 0 2.173883 -1.838389 -0.004489 22 6 0 1.958137 -3.252035 -0.007222 23 1 0 2.952038 -3.698666 -0.009113 24 1 0 1.415609 -3.567656 0.891579 25 1 0 1.413805 -3.563818 -0.906260 26 1 0 -0.447509 -2.493520 -0.003282 27 1 0 -2.769897 -2.060151 0.000100 28 1 0 -5.489626 -0.324923 -0.840260 29 1 0 -4.925697 -1.843201 -0.061617 30 1 0 -5.429706 -0.441763 0.946381 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7542491 0.4073358 0.2663065 Standard basis: 6-31G(d) (6D, 7F) There are 255 symmetry adapted cartesian basis functions of A symmetry. There are 255 symmetry adapted basis functions of A symmetry. 255 basis functions, 480 primitive gaussians, 255 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1016.0742243757 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 255 RedAO= T EigKep= 3.63D-04 NBF= 255 NBsUse= 255 1.00D-06 EigRej= -1.00D+00 NBFU= 255 Initial guess from the checkpoint file: "/scratch/webmo-13362/537551/Gau-24135.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000162 0.000034 -0.000100 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -728.805004946 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009649 0.000011987 -0.000294712 2 8 -0.000041678 -0.000044422 0.000131091 3 6 0.000003439 0.000020716 -0.000073514 4 6 0.000009829 -0.000008220 -0.000001459 5 6 -0.000001089 0.000017779 0.000002591 6 6 -0.000004318 -0.000009741 -0.000007676 7 6 -0.000004096 0.000059146 0.000010817 8 6 0.000000582 -0.000011181 -0.000002161 9 6 -0.000004837 -0.000004499 0.000000811 10 1 -0.000002044 0.000010307 -0.000000764 11 8 -0.000009038 0.000014634 -0.000002773 12 6 0.000007408 -0.000008308 0.000001384 13 1 -0.000000926 -0.000003071 -0.000000028 14 1 -0.000001251 0.000001299 0.000001326 15 1 -0.000000297 0.000001414 -0.000002664 16 8 0.000012141 -0.000098546 -0.000009055 17 6 -0.000001644 0.000049448 -0.000005351 18 1 0.000000835 0.000007371 0.000000010 19 1 -0.000003012 -0.000004423 -0.000000163 20 1 0.000006087 -0.000000625 -0.000005980 21 8 0.000001915 -0.000003278 0.000011628 22 6 -0.000005127 -0.000009962 0.000004211 23 1 0.000000002 0.000006065 0.000000114 24 1 -0.000002032 0.000001210 -0.000002437 25 1 0.000002826 0.000001751 0.000001102 26 1 0.000000569 -0.000010519 0.000000241 27 1 0.000010504 -0.000013278 0.000000517 28 1 0.000082471 -0.000097113 0.000032537 29 1 -0.000127514 -0.000023651 0.000109624 30 1 0.000079944 0.000147709 0.000100734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294712 RMS 0.000049066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000190212 RMS 0.000032509 Search for a local minimum. Step number 13 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 DE= -1.87D-06 DEPred=-1.17D-06 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 7.51D-02 DXNew= 7.7320D-01 2.2521D-01 Trust test= 1.60D+00 RLast= 7.51D-02 DXMaxT set to 4.60D-01 ITU= 1 1 1 1 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00013 0.00928 0.01163 0.01290 0.01589 Eigenvalues --- 0.01650 0.01796 0.01868 0.01952 0.01981 Eigenvalues --- 0.02039 0.02086 0.02106 0.02177 0.02271 Eigenvalues --- 0.02311 0.02547 0.02585 0.02739 0.10067 Eigenvalues --- 0.10077 0.10124 0.10250 0.10668 0.10691 Eigenvalues --- 0.10792 0.10830 0.15802 0.15958 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16021 0.16108 Eigenvalues --- 0.17114 0.17956 0.22239 0.23474 0.23490 Eigenvalues --- 0.24907 0.24997 0.25000 0.25000 0.25000 Eigenvalues --- 0.25003 0.25020 0.26579 0.30552 0.31733 Eigenvalues --- 0.34103 0.34106 0.34106 0.34214 0.34618 Eigenvalues --- 0.34794 0.34855 0.34878 0.34884 0.34918 Eigenvalues --- 0.35584 0.35784 0.36789 0.37535 0.38340 Eigenvalues --- 0.40589 0.40914 0.40949 0.41026 0.41247 Eigenvalues --- 0.46615 0.47083 0.49088 0.50365 0.54459 Eigenvalues --- 0.56950 0.58624 0.66462 0.70159 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.44872354D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.77376 -0.41148 -0.39749 0.03521 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01250707 RMS(Int)= 0.00023995 Iteration 2 RMS(Cart)= 0.00025108 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74070 0.00005 0.00068 -0.00011 0.00056 2.74127 R2 2.06111 -0.00013 0.00057 -0.00036 0.00021 2.06133 R3 2.06583 -0.00016 0.00018 -0.00037 -0.00019 2.06564 R4 2.06237 -0.00019 -0.00016 -0.00039 -0.00055 2.06182 R5 2.46025 -0.00002 -0.00026 0.00004 -0.00022 2.46003 R6 2.63052 -0.00001 0.00015 -0.00003 0.00012 2.63064 R7 2.06265 0.00001 0.00003 0.00000 0.00003 2.06269 R8 2.69125 -0.00000 -0.00004 -0.00000 -0.00004 2.69121 R9 2.69044 0.00000 -0.00007 0.00003 -0.00005 2.69039 R10 2.60958 -0.00000 0.00004 -0.00002 0.00002 2.60960 R11 2.04727 -0.00000 -0.00000 0.00000 0.00000 2.04727 R12 2.70895 -0.00001 -0.00004 -0.00001 -0.00005 2.70891 R13 2.55773 0.00000 0.00005 -0.00002 0.00004 2.55777 R14 2.73138 0.00000 -0.00006 0.00002 -0.00004 2.73134 R15 2.48229 -0.00002 0.00004 -0.00001 0.00002 2.48232 R16 2.60143 -0.00000 0.00004 -0.00002 0.00003 2.60146 R17 2.53475 0.00000 0.00002 -0.00001 0.00002 2.53477 R18 2.04418 0.00000 -0.00001 0.00001 0.00000 2.04419 R19 2.70274 -0.00000 -0.00003 -0.00000 -0.00004 2.70270 R20 2.05868 0.00000 0.00000 0.00000 0.00000 2.05869 R21 2.07158 0.00000 0.00000 0.00000 0.00000 2.07158 R22 2.07160 0.00000 0.00001 0.00000 0.00001 2.07161 R23 2.73986 -0.00001 -0.00001 -0.00001 -0.00002 2.73984 R24 2.05815 -0.00000 0.00000 -0.00000 0.00000 2.05815 R25 2.05911 0.00000 -0.00004 0.00002 -0.00002 2.05908 R26 2.05908 0.00000 0.00004 -0.00001 0.00003 2.05911 R27 2.70234 -0.00001 -0.00003 -0.00001 -0.00004 2.70231 R28 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R29 2.07164 0.00000 -0.00007 0.00003 -0.00004 2.07160 R30 2.07162 0.00000 0.00008 -0.00003 0.00005 2.07167 A1 1.86494 0.00003 0.00136 0.00034 0.00170 1.86663 A2 1.93086 -0.00008 0.00004 -0.00029 -0.00025 1.93061 A3 1.87260 -0.00006 -0.00231 -0.00006 -0.00237 1.87023 A4 1.93292 0.00003 0.00002 0.00027 0.00029 1.93321 A5 1.92631 0.00003 0.00030 0.00003 0.00033 1.92664 A6 1.93412 0.00004 0.00056 -0.00028 0.00027 1.93439 A7 2.09897 -0.00016 0.00089 -0.00058 0.00032 2.09929 A8 2.12989 -0.00002 0.00016 -0.00009 0.00007 2.12996 A9 2.04861 0.00002 0.00002 0.00004 0.00006 2.04868 A10 2.10469 0.00000 -0.00019 0.00005 -0.00013 2.10455 A11 2.05467 0.00001 -0.00002 0.00004 0.00002 2.05469 A12 2.12769 -0.00001 0.00003 -0.00005 -0.00002 2.12766 A13 2.10083 0.00000 -0.00001 0.00001 0.00000 2.10083 A14 2.10758 -0.00001 -0.00001 -0.00002 -0.00003 2.10756 A15 2.07963 0.00000 0.00003 0.00001 0.00004 2.07967 A16 2.09597 0.00000 -0.00002 0.00000 -0.00001 2.09596 A17 2.08103 0.00001 0.00002 0.00001 0.00004 2.08107 A18 2.17804 0.00002 -0.00003 0.00001 -0.00002 2.17802 A19 2.02412 -0.00002 0.00001 -0.00003 -0.00002 2.02410 A20 2.08961 0.00001 -0.00004 0.00001 -0.00003 2.08959 A21 2.21517 -0.00004 0.00007 -0.00008 -0.00001 2.21516 A22 1.97840 0.00003 -0.00003 0.00007 0.00004 1.97844 A23 2.09889 -0.00001 0.00002 -0.00002 0.00001 2.09890 A24 1.98589 0.00001 -0.00001 0.00005 0.00004 1.98593 A25 2.19840 -0.00001 -0.00001 -0.00003 -0.00004 2.19836 A26 2.08842 0.00000 0.00001 0.00000 0.00001 2.08843 A27 2.08061 -0.00000 0.00002 0.00000 0.00002 2.08063 A28 2.11415 0.00000 -0.00002 -0.00000 -0.00002 2.11413 A29 2.06918 -0.00001 0.00004 -0.00005 -0.00001 2.06917 A30 1.83976 0.00000 0.00000 0.00001 0.00001 1.83977 A31 1.93608 0.00000 0.00001 0.00001 0.00002 1.93610 A32 1.93608 0.00000 0.00002 -0.00001 0.00001 1.93609 A33 1.91458 -0.00000 0.00000 -0.00000 -0.00000 1.91458 A34 1.91453 -0.00000 -0.00002 0.00000 -0.00002 1.91451 A35 1.92120 -0.00000 -0.00001 -0.00001 -0.00002 1.92118 A36 2.21718 -0.00004 0.00003 -0.00007 -0.00004 2.21714 A37 1.80911 0.00000 -0.00001 0.00001 0.00000 1.80911 A38 1.92737 -0.00001 0.00008 -0.00006 0.00001 1.92739 A39 1.92709 -0.00000 -0.00005 0.00005 -0.00001 1.92709 A40 1.93306 0.00000 0.00003 -0.00000 0.00003 1.93309 A41 1.93307 0.00000 -0.00005 0.00002 -0.00003 1.93304 A42 1.93098 -0.00000 0.00000 -0.00001 -0.00001 1.93097 A43 2.07351 0.00000 0.00002 -0.00003 -0.00001 2.07349 A44 1.84168 -0.00000 0.00001 -0.00000 0.00001 1.84169 A45 1.93661 0.00000 -0.00004 0.00002 -0.00001 1.93660 A46 1.93653 0.00000 0.00007 -0.00003 0.00004 1.93657 A47 1.91221 0.00000 0.00023 -0.00008 0.00015 1.91236 A48 1.91231 -0.00001 -0.00027 0.00009 -0.00017 1.91213 A49 1.92279 -0.00000 -0.00001 -0.00000 -0.00002 1.92277 D1 -2.18967 0.00001 0.04511 -0.00008 0.04503 -2.14464 D2 -0.08419 0.00002 0.04599 0.00029 0.04628 -0.03791 D3 2.02751 -0.00002 0.04524 -0.00026 0.04498 2.07249 D4 -3.13002 -0.00000 -0.00640 0.00062 -0.00578 -3.13580 D5 0.01339 -0.00001 -0.00674 -0.00019 -0.00693 0.00646 D6 -3.13879 0.00001 -0.00123 -0.00024 -0.00146 -3.14026 D7 0.00268 0.00001 -0.00093 -0.00033 -0.00125 0.00143 D8 0.00092 0.00001 -0.00088 0.00060 -0.00028 0.00064 D9 -3.14079 0.00001 -0.00058 0.00051 -0.00007 -3.14086 D10 -3.14122 -0.00000 0.00007 -0.00018 -0.00011 -3.14133 D11 0.00156 -0.00001 -0.00008 -0.00024 -0.00032 0.00124 D12 0.00049 -0.00000 -0.00022 -0.00009 -0.00031 0.00018 D13 -3.13992 -0.00001 -0.00038 -0.00015 -0.00053 -3.14044 D14 -3.14152 -0.00000 -0.00043 0.00011 -0.00032 3.14135 D15 0.00053 -0.00000 -0.00067 0.00014 -0.00053 0.00000 D16 -0.00005 -0.00000 -0.00012 0.00002 -0.00010 -0.00015 D17 -3.14118 -0.00000 -0.00036 0.00005 -0.00031 -3.14150 D18 0.00070 0.00000 0.00014 0.00006 0.00020 0.00089 D19 -3.13982 -0.00000 0.00021 -0.00011 0.00010 -3.13972 D20 3.14109 0.00001 0.00029 0.00012 0.00041 3.14150 D21 0.00057 0.00000 0.00037 -0.00005 0.00032 0.00089 D22 -0.00228 0.00000 0.00027 0.00004 0.00031 -0.00197 D23 3.14146 -0.00000 -0.00017 0.00017 -0.00000 3.14146 D24 3.13833 0.00001 0.00020 0.00019 0.00039 3.13873 D25 -0.00111 0.00000 -0.00024 0.00032 0.00009 -0.00102 D26 0.00012 0.00000 -0.00004 0.00015 0.00011 0.00023 D27 -3.14043 -0.00000 0.00003 -0.00001 0.00002 -3.14042 D28 0.00274 -0.00001 -0.00061 -0.00011 -0.00072 0.00202 D29 -3.13997 -0.00000 -0.00067 0.00014 -0.00053 -3.14050 D30 -3.14073 -0.00000 -0.00023 -0.00022 -0.00045 -3.14118 D31 -0.00025 -0.00000 -0.00028 0.00003 -0.00026 -0.00051 D32 -0.01703 0.00004 0.00155 0.00138 0.00293 -0.01410 D33 3.12660 0.00004 0.00114 0.00150 0.00264 3.12923 D34 -0.00156 0.00001 0.00053 0.00008 0.00061 -0.00095 D35 3.13957 0.00001 0.00077 0.00005 0.00083 3.14039 D36 3.14130 0.00000 0.00059 -0.00020 0.00039 -3.14150 D37 -0.00076 0.00000 0.00083 -0.00023 0.00060 -0.00016 D38 3.14064 0.00000 -0.00114 0.00031 -0.00084 3.13981 D39 -0.00214 0.00001 -0.00120 0.00057 -0.00063 -0.00277 D40 -3.13963 -0.00001 0.00067 -0.00039 0.00027 -3.13936 D41 -1.06847 -0.00000 0.00067 -0.00039 0.00029 -1.06819 D42 1.07246 -0.00001 0.00068 -0.00040 0.00029 1.07275 D43 -3.12659 -0.00001 -0.00094 -0.00131 -0.00225 -3.12884 D44 -1.05552 -0.00001 -0.00087 -0.00134 -0.00221 -1.05773 D45 1.08564 -0.00001 -0.00086 -0.00136 -0.00221 1.08343 D46 3.14129 -0.00000 -0.00087 0.00026 -0.00061 3.14068 D47 -1.07217 0.00000 -0.00060 0.00017 -0.00043 -1.07260 D48 1.07149 0.00000 -0.00059 0.00016 -0.00043 1.07106 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.072037 0.001800 NO RMS Displacement 0.012514 0.001200 NO Predicted change in Energy=-7.240741D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021124 -0.003739 -0.002145 2 8 0 0.017609 -0.031159 1.447694 3 6 0 1.158434 -0.009932 2.074374 4 6 0 1.238448 -0.041784 3.463781 5 6 0 2.534362 -0.012963 4.053624 6 6 0 2.686452 -0.042287 5.425852 7 6 0 1.521037 -0.103535 6.258291 8 6 0 0.208743 -0.131157 5.653153 9 6 0 0.075788 -0.101280 4.283282 10 1 0 -0.899324 -0.122460 3.815455 11 8 0 -0.795266 -0.187149 6.540860 12 6 0 -2.139062 -0.216571 6.052147 13 1 0 -2.769124 -0.258337 6.939892 14 1 0 -2.367372 0.689783 5.479322 15 1 0 -2.311734 -1.105598 5.434431 16 8 0 1.489974 -0.137825 7.571061 17 6 0 2.626175 -0.137773 8.471696 18 1 0 2.170906 -0.185885 9.459932 19 1 0 3.253534 -1.010485 8.292619 20 1 0 3.202557 0.779711 8.356342 21 8 0 3.875596 -0.016386 6.071812 22 6 0 5.077737 0.046146 5.299903 23 1 0 5.890184 0.057541 6.025937 24 1 0 5.175049 -0.834045 4.653724 25 1 0 5.110266 0.962072 4.698362 26 1 0 3.405652 0.033411 3.411449 27 1 0 2.064149 0.034957 1.466842 28 1 0 -0.621377 0.861059 -0.287940 29 1 0 0.989006 0.072877 -0.412766 30 1 0 -0.503802 -0.926132 -0.328706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450615 0.000000 3 C 2.388163 1.301791 0.000000 4 C 3.687901 2.356940 1.392074 0.000000 5 C 4.793731 3.622879 2.410523 1.424128 0.000000 6 C 6.065938 4.790469 3.683517 2.438532 1.380943 7 C 6.448355 5.040573 4.200644 2.809441 2.428083 8 C 5.661402 4.210988 3.704628 2.421080 2.825060 9 C 4.287632 2.837052 2.461654 1.423692 2.470856 10 H 3.919107 2.540747 2.697850 2.168006 3.443678 11 O 6.591196 5.159985 4.878304 3.691279 4.159701 12 C 6.417586 5.087887 5.170963 4.258845 5.086890 13 H 7.470490 6.162933 6.257850 5.309509 6.042990 14 H 6.002694 4.739401 4.951220 4.195180 5.153005 15 H 6.001446 4.740710 4.953032 4.197493 5.156077 16 O 7.723656 6.298799 5.508162 4.116096 3.671336 17 C 8.878747 7.493503 6.564780 5.197520 4.420788 18 H 9.714374 8.297987 7.456710 6.069931 5.421270 19 H 8.974410 7.634349 6.637554 5.321337 4.413767 20 H 8.992787 7.650544 6.653203 5.335704 4.425856 21 O 7.216477 6.022188 4.833480 3.709046 2.423221 22 C 7.356125 6.360062 5.076231 4.256667 2.832924 23 H 8.443049 7.446832 6.165133 5.311606 3.893138 24 H 7.026146 6.125556 4.844110 4.188134 2.829756 25 H 7.025576 6.122785 4.842219 4.186035 2.828720 26 H 4.837024 3.916547 2.615270 2.169139 1.083367 27 H 2.551036 2.047697 1.091527 2.162276 2.629608 28 H 1.090807 2.053480 3.083323 4.283630 5.437995 29 H 1.093088 2.101367 2.494278 3.886255 4.726958 30 H 1.091068 2.056318 3.062229 4.266200 5.410096 6 7 8 9 10 6 C 0.000000 7 C 1.433491 0.000000 8 C 2.489699 1.445362 0.000000 9 C 2.850353 2.447327 1.376632 0.000000 10 H 3.931615 3.438888 2.145931 1.081736 0.000000 11 O 3.658769 2.334973 1.341341 2.421316 2.728158 12 C 4.869107 3.667642 2.382999 2.836853 2.559023 13 H 5.665890 4.346726 3.246470 3.895609 3.643724 14 H 5.106850 4.044239 2.709341 2.832900 2.362913 15 H 5.110045 4.046357 2.711121 2.834441 2.362741 16 O 2.458172 1.313586 2.306506 3.579211 4.451243 17 C 3.047936 2.474200 3.713247 4.903939 5.840373 18 H 4.069423 3.267968 4.283065 5.585193 6.425765 19 H 3.078529 2.821807 4.124409 5.196105 6.170884 20 H 3.087040 2.830098 4.135195 5.209861 6.185386 21 O 1.353514 2.363539 3.692460 4.200546 5.282259 22 C 2.396232 3.686601 4.885010 5.106344 6.160947 23 H 3.260976 4.378285 5.696783 6.072007 7.142551 24 H 2.723266 4.057103 5.114401 5.164943 6.173091 25 H 2.722656 4.056040 5.111917 5.162264 6.170162 26 H 2.140280 3.416875 3.908009 3.444739 4.326700 27 H 4.008365 4.824120 4.582066 3.450286 3.784566 28 H 6.663722 6.955108 6.080310 4.723156 4.228760 29 H 6.081451 6.694563 6.119297 4.787187 4.634846 30 H 6.638814 6.940113 6.076376 4.720883 4.239858 11 12 13 14 15 11 O 0.000000 12 C 1.430208 0.000000 13 H 2.015046 1.089410 0.000000 14 H 2.089830 1.096234 1.787065 0.000000 15 H 2.089834 1.096247 1.787029 1.796803 0.000000 16 O 2.507204 3.934871 4.307298 4.465358 4.467075 17 C 3.928972 5.344896 5.609832 5.880022 5.877466 18 H 4.161629 5.494522 5.546147 6.099837 6.094636 19 H 4.487685 5.893225 6.218360 6.511538 6.257035 20 H 4.495930 5.902101 6.224537 6.269724 6.519153 21 O 4.697459 6.018021 6.705551 6.310655 6.314720 22 C 6.007209 7.260653 8.022188 7.475032 7.479899 23 H 6.709714 8.033966 8.713134 8.299743 8.305072 24 H 6.294793 7.472153 8.286609 7.738977 7.532274 25 H 6.292123 7.468245 8.282430 7.523237 7.739711 26 H 5.243050 6.146513 7.117786 6.167229 6.170761 27 H 5.828487 6.225373 7.307588 6.013915 6.015894 28 H 6.910969 6.607674 7.622823 6.028196 6.282561 29 H 7.183603 7.187745 8.264068 6.809005 6.817139 30 H 6.915345 6.625167 7.642654 6.310093 6.042729 16 17 18 19 20 16 O 0.000000 17 C 1.449860 0.000000 18 H 2.008434 1.089125 0.000000 19 H 2.095787 1.089621 1.792949 0.000000 20 H 2.095586 1.089634 1.792928 1.792055 0.000000 21 O 2.820228 2.708364 3.796584 2.511410 2.511141 22 C 4.250182 4.013011 5.080289 3.660674 3.660087 23 H 4.667700 4.083337 5.067998 3.637369 3.629829 24 H 4.751353 4.643110 5.704789 4.118848 4.494921 25 H 4.750651 4.649561 5.712284 4.500791 4.129580 26 H 4.582741 5.122791 6.177121 4.993864 5.005015 27 H 6.133599 7.029488 7.996853 7.007055 7.022525 28 H 8.198749 9.395504 10.193819 9.599146 9.452656 29 H 8.002303 9.036501 9.946557 9.060104 9.071751 30 H 8.185530 9.373652 10.174451 9.404889 9.595680 21 22 23 24 25 21 O 0.000000 22 C 1.429998 0.000000 23 H 2.016465 1.089644 0.000000 24 H 2.090004 1.096246 1.785864 0.000000 25 H 2.090013 1.096280 1.785750 1.797839 0.000000 26 H 2.702010 2.522358 3.606803 2.329483 2.329005 27 H 4.948710 4.875879 5.951840 4.537519 4.536639 28 H 7.838311 8.022966 9.105554 7.803331 7.597706 29 H 7.098599 7.025170 8.091889 6.634363 6.625637 30 H 7.808547 7.986247 9.068195 7.555292 7.768815 26 27 28 29 30 26 H 0.000000 27 H 2.362442 0.000000 28 H 5.530592 3.312666 0.000000 29 H 4.523975 2.165708 1.797261 0.000000 30 H 5.494845 3.277508 1.791518 1.798210 0.000000 Stoichiometry C11H15O4(1+) Framework group C1[X(C11H15O4)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.960431 -0.753053 0.007393 2 8 0 -3.620406 -0.197580 -0.000857 3 6 0 -2.583540 -0.984705 0.000275 4 6 0 -1.281840 -0.491304 -0.000621 5 6 0 -0.215499 -1.435263 -0.000931 6 6 0 1.099854 -1.014731 -0.001494 7 6 0 1.385809 0.389949 -0.000649 8 6 0 0.298817 1.342586 -0.001699 9 6 0 -1.006593 0.905528 -0.001105 10 1 0 -1.830882 1.606028 -0.000767 11 8 0 0.700952 2.622227 -0.002093 12 6 0 -0.292540 3.651041 -0.005370 13 1 0 0.261846 4.588840 -0.007422 14 1 0 -0.917355 3.589212 -0.903987 15 1 0 -0.918449 3.593873 0.892810 16 8 0 2.572294 0.953651 -0.000886 17 6 0 3.857653 0.283041 0.014265 18 1 0 4.575080 1.102452 0.021863 19 1 0 3.958094 -0.326516 0.911832 20 1 0 3.978334 -0.327559 -0.880109 21 8 0 2.173967 -1.838305 -0.003901 22 6 0 1.958238 -3.251935 -0.006338 23 1 0 2.952141 -3.698561 -0.008941 24 1 0 1.416247 -3.567436 0.892806 25 1 0 1.413377 -3.563884 -0.905028 26 1 0 -0.447395 -2.493520 -0.001640 27 1 0 -2.769761 -2.060229 0.001322 28 1 0 -5.474270 -0.356986 -0.869510 29 1 0 -4.924598 -1.845079 -0.024770 30 1 0 -5.446442 -0.407508 0.921079 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7542719 0.4073149 0.2662993 Standard basis: 6-31G(d) (6D, 7F) There are 255 symmetry adapted cartesian basis functions of A symmetry. There are 255 symmetry adapted basis functions of A symmetry. 255 basis functions, 480 primitive gaussians, 255 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1016.0704408763 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 255 RedAO= T EigKep= 3.63D-04 NBF= 255 NBsUse= 255 1.00D-06 EigRej= -1.00D+00 NBFU= 255 Initial guess from the checkpoint file: "/scratch/webmo-13362/537551/Gau-24135.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000152 0.000035 -0.000008 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -728.805005905 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009042 0.000090517 -0.000043520 2 8 -0.000108421 -0.000040546 -0.000008452 3 6 0.000082645 0.000001088 -0.000026562 4 6 0.000001696 -0.000010717 -0.000031724 5 6 0.000001031 0.000010041 0.000005245 6 6 0.000008936 -0.000000563 -0.000005806 7 6 -0.000004184 0.000047849 0.000008970 8 6 -0.000007639 -0.000021505 -0.000006327 9 6 -0.000009465 0.000018205 0.000010345 10 1 -0.000000628 -0.000003842 -0.000001610 11 8 0.000000092 0.000037058 0.000002012 12 6 -0.000000503 -0.000019004 -0.000000458 13 1 -0.000000273 -0.000002787 -0.000000083 14 1 -0.000000384 0.000002149 0.000002522 15 1 0.000000068 0.000002557 -0.000002193 16 8 0.000005284 -0.000086754 -0.000008453 17 6 -0.000002607 0.000053092 -0.000000964 18 1 0.000000888 0.000004495 0.000000374 19 1 -0.000001417 -0.000008218 0.000001608 20 1 0.000003530 -0.000006578 -0.000004063 21 8 -0.000006871 -0.000005016 0.000000893 22 6 0.000001798 0.000027496 0.000001235 23 1 0.000000636 -0.000013132 -0.000000604 24 1 0.000007145 -0.000008754 -0.000004482 25 1 -0.000006612 -0.000009501 0.000004290 26 1 -0.000001226 -0.000002544 -0.000001020 27 1 0.000001169 -0.000002929 0.000000991 28 1 0.000043717 -0.000093308 0.000009398 29 1 -0.000086700 -0.000045988 0.000059580 30 1 0.000069251 0.000087139 0.000038856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108421 RMS 0.000031187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000162082 RMS 0.000025435 Search for a local minimum. Step number 14 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 DE= -9.59D-07 DEPred=-7.24D-07 R= 1.32D+00 Trust test= 1.32D+00 RLast= 7.95D-02 DXMaxT set to 4.60D-01 ITU= 0 1 1 1 1 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00010 0.00855 0.01149 0.01294 0.01581 Eigenvalues --- 0.01667 0.01787 0.01856 0.01929 0.01976 Eigenvalues --- 0.02033 0.02085 0.02118 0.02169 0.02243 Eigenvalues --- 0.02309 0.02502 0.02603 0.02727 0.10067 Eigenvalues --- 0.10077 0.10124 0.10502 0.10689 0.10701 Eigenvalues --- 0.10792 0.10952 0.15830 0.15962 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16008 0.16021 0.16144 Eigenvalues --- 0.17252 0.18062 0.22230 0.23474 0.23492 Eigenvalues --- 0.24789 0.24998 0.25000 0.25000 0.25001 Eigenvalues --- 0.25006 0.25041 0.26003 0.30565 0.31817 Eigenvalues --- 0.34103 0.34106 0.34106 0.34241 0.34634 Eigenvalues --- 0.34794 0.34855 0.34883 0.34885 0.34918 Eigenvalues --- 0.35585 0.35784 0.36781 0.37524 0.38338 Eigenvalues --- 0.40910 0.40932 0.40956 0.41134 0.41633 Eigenvalues --- 0.45562 0.46810 0.48917 0.49903 0.53937 Eigenvalues --- 0.56683 0.56984 0.66670 0.69312 Eigenvalue 1 is 9.85D-05 Eigenvector: D2 D3 D1 D5 D4 1 -0.58486 -0.56552 -0.56442 0.09015 0.08039 A3 D32 A1 D33 D6 1 0.02671 -0.02405 -0.02346 -0.02065 0.02065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-7.35395543D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.06706 -1.15747 0.22087 -0.30647 0.17601 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00961159 RMS(Int)= 0.00013446 Iteration 2 RMS(Cart)= 0.00014272 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74127 -0.00006 0.00070 -0.00042 0.00028 2.74154 R2 2.06133 -0.00010 0.00009 -0.00012 -0.00003 2.06130 R3 2.06564 -0.00011 -0.00031 -0.00002 -0.00032 2.06531 R4 2.06182 -0.00012 -0.00068 0.00010 -0.00057 2.06125 R5 2.46003 0.00004 -0.00019 0.00017 -0.00002 2.46001 R6 2.63064 -0.00003 0.00009 -0.00008 0.00001 2.63065 R7 2.06269 0.00000 0.00005 -0.00004 0.00001 2.06269 R8 2.69121 -0.00000 -0.00003 0.00001 -0.00002 2.69120 R9 2.69039 0.00001 -0.00004 0.00005 0.00001 2.69039 R10 2.60960 -0.00001 0.00000 0.00000 0.00001 2.60961 R11 2.04727 -0.00000 0.00000 -0.00001 -0.00000 2.04726 R12 2.70891 0.00000 0.00001 -0.00002 -0.00002 2.70889 R13 2.55777 -0.00000 0.00003 -0.00001 0.00002 2.55779 R14 2.73134 0.00001 -0.00004 0.00002 -0.00001 2.73132 R15 2.48232 -0.00001 0.00002 -0.00003 -0.00001 2.48231 R16 2.60146 -0.00001 0.00002 -0.00001 0.00001 2.60146 R17 2.53477 0.00000 0.00001 0.00000 0.00001 2.53478 R18 2.04419 0.00000 0.00000 -0.00000 -0.00000 2.04418 R19 2.70270 0.00000 -0.00003 0.00002 -0.00001 2.70269 R20 2.05869 0.00000 0.00000 -0.00000 0.00000 2.05869 R21 2.07158 0.00000 0.00000 0.00000 0.00000 2.07159 R22 2.07161 -0.00000 0.00001 -0.00000 0.00000 2.07161 R23 2.73984 -0.00000 0.00000 -0.00002 -0.00001 2.73982 R24 2.05815 -0.00000 0.00000 -0.00000 -0.00000 2.05815 R25 2.05908 0.00001 -0.00003 0.00003 -0.00000 2.05908 R26 2.05911 -0.00000 0.00002 -0.00002 0.00001 2.05912 R27 2.70231 0.00000 -0.00003 0.00002 -0.00001 2.70229 R28 2.05913 0.00000 0.00000 -0.00000 0.00000 2.05913 R29 2.07160 0.00001 -0.00004 0.00005 0.00000 2.07161 R30 2.07167 -0.00001 0.00005 -0.00006 -0.00000 2.07167 A1 1.86663 0.00005 0.00148 0.00011 0.00160 1.86823 A2 1.93061 -0.00004 -0.00062 0.00034 -0.00028 1.93033 A3 1.87023 -0.00002 -0.00211 0.00035 -0.00176 1.86846 A4 1.93321 0.00003 0.00026 0.00017 0.00043 1.93364 A5 1.92664 -0.00000 0.00046 -0.00030 0.00016 1.92680 A6 1.93439 -0.00002 0.00048 -0.00064 -0.00016 1.93423 A7 2.09929 -0.00016 -0.00029 -0.00007 -0.00036 2.09893 A8 2.12996 -0.00003 0.00004 -0.00008 -0.00004 2.12991 A9 2.04868 0.00002 0.00011 -0.00000 0.00011 2.04878 A10 2.10455 0.00001 -0.00014 0.00008 -0.00006 2.10449 A11 2.05469 0.00000 0.00005 -0.00001 0.00004 2.05473 A12 2.12766 -0.00001 -0.00006 0.00000 -0.00005 2.12761 A13 2.10083 0.00000 0.00000 0.00001 0.00001 2.10085 A14 2.10756 -0.00000 -0.00003 0.00000 -0.00002 2.10754 A15 2.07967 0.00000 0.00004 -0.00003 0.00001 2.07968 A16 2.09596 0.00000 -0.00001 0.00002 0.00001 2.09597 A17 2.08107 0.00000 0.00004 -0.00003 0.00001 2.08108 A18 2.17802 0.00001 -0.00007 0.00011 0.00004 2.17806 A19 2.02410 -0.00001 0.00003 -0.00008 -0.00005 2.02405 A20 2.08959 0.00001 -0.00004 0.00006 0.00001 2.08960 A21 2.21516 -0.00001 0.00008 -0.00013 -0.00005 2.21510 A22 1.97844 0.00001 -0.00003 0.00007 0.00004 1.97848 A23 2.09890 -0.00001 0.00001 -0.00003 -0.00002 2.09888 A24 1.98593 0.00000 0.00002 -0.00001 0.00001 1.98594 A25 2.19836 0.00000 -0.00003 0.00004 0.00001 2.19836 A26 2.08843 -0.00000 0.00001 -0.00001 0.00000 2.08843 A27 2.08063 -0.00000 0.00000 -0.00001 -0.00000 2.08063 A28 2.11413 0.00000 -0.00001 0.00001 -0.00000 2.11413 A29 2.06917 0.00000 -0.00000 0.00002 0.00002 2.06919 A30 1.83977 0.00000 0.00001 -0.00000 0.00001 1.83978 A31 1.93610 -0.00000 0.00001 -0.00002 -0.00000 1.93610 A32 1.93609 0.00000 0.00001 0.00001 0.00002 1.93611 A33 1.91458 -0.00000 0.00000 -0.00000 -0.00000 1.91458 A34 1.91451 -0.00000 -0.00002 0.00001 -0.00001 1.91450 A35 1.92118 -0.00000 -0.00002 0.00001 -0.00001 1.92117 A36 2.21714 -0.00001 0.00010 -0.00016 -0.00006 2.21708 A37 1.80911 0.00000 -0.00002 0.00003 0.00001 1.80912 A38 1.92739 -0.00000 0.00002 -0.00005 -0.00002 1.92736 A39 1.92709 0.00000 -0.00000 0.00001 0.00001 1.92710 A40 1.93309 -0.00000 0.00003 -0.00002 0.00001 1.93310 A41 1.93304 0.00000 -0.00004 0.00004 -0.00000 1.93303 A42 1.93097 -0.00000 0.00000 -0.00001 -0.00001 1.93096 A43 2.07349 0.00001 -0.00004 0.00008 0.00004 2.07354 A44 1.84169 0.00000 0.00001 -0.00000 0.00001 1.84169 A45 1.93660 0.00001 -0.00002 0.00003 0.00001 1.93661 A46 1.93657 -0.00001 0.00005 -0.00004 0.00001 1.93658 A47 1.91236 -0.00001 0.00019 -0.00020 -0.00001 1.91235 A48 1.91213 0.00001 -0.00021 0.00020 -0.00001 1.91212 A49 1.92277 0.00000 -0.00002 0.00001 -0.00001 1.92277 D1 -2.14464 -0.00001 0.03461 -0.00022 0.03438 -2.11026 D2 -0.03791 0.00003 0.03549 0.00025 0.03574 -0.00218 D3 2.07249 -0.00003 0.03439 -0.00011 0.03428 2.10678 D4 -3.13580 -0.00002 -0.00582 -0.00013 -0.00595 3.14143 D5 0.00646 -0.00001 -0.00668 0.00023 -0.00645 0.00001 D6 -3.14026 0.00001 -0.00112 0.00004 -0.00107 -3.14133 D7 0.00143 0.00000 -0.00092 -0.00015 -0.00108 0.00035 D8 0.00064 0.00000 -0.00023 -0.00033 -0.00056 0.00009 D9 -3.14086 -0.00000 -0.00004 -0.00052 -0.00056 -3.14142 D10 -3.14133 -0.00000 -0.00014 0.00002 -0.00012 -3.14145 D11 0.00124 -0.00001 -0.00042 -0.00008 -0.00050 0.00074 D12 0.00018 0.00000 -0.00033 0.00021 -0.00011 0.00006 D13 -3.14044 -0.00000 -0.00061 0.00012 -0.00050 -3.14094 D14 3.14135 0.00000 -0.00036 0.00025 -0.00011 3.14124 D15 0.00000 0.00000 -0.00059 0.00045 -0.00015 -0.00014 D16 -0.00015 -0.00000 -0.00017 0.00005 -0.00012 -0.00027 D17 -3.14150 -0.00000 -0.00040 0.00024 -0.00015 3.14154 D18 0.00089 -0.00000 0.00021 -0.00029 -0.00008 0.00081 D19 -3.13972 -0.00001 0.00003 -0.00053 -0.00050 -3.14022 D20 3.14150 0.00000 0.00050 -0.00019 0.00030 -3.14138 D21 0.00089 -0.00000 0.00032 -0.00043 -0.00011 0.00078 D22 -0.00197 0.00000 0.00038 0.00012 0.00049 -0.00148 D23 3.14146 -0.00000 -0.00007 -0.00010 -0.00017 3.14129 D24 3.13873 0.00001 0.00054 0.00034 0.00087 3.13960 D25 -0.00102 0.00000 0.00009 0.00011 0.00020 -0.00082 D26 0.00023 0.00000 0.00011 0.00020 0.00031 0.00054 D27 -3.14042 -0.00000 -0.00005 -0.00003 -0.00009 -3.14050 D28 0.00202 -0.00000 -0.00087 0.00014 -0.00073 0.00129 D29 -3.14050 0.00000 -0.00065 0.00018 -0.00047 -3.14097 D30 -3.14118 0.00000 -0.00048 0.00033 -0.00015 -3.14133 D31 -0.00051 0.00000 -0.00026 0.00037 0.00011 -0.00040 D32 -0.01410 0.00003 0.00354 0.00067 0.00420 -0.00990 D33 3.12923 0.00003 0.00311 0.00046 0.00357 3.13281 D34 -0.00095 0.00000 0.00075 -0.00022 0.00053 -0.00041 D35 3.14039 -0.00000 0.00099 -0.00042 0.00057 3.14096 D36 -3.14150 -0.00000 0.00051 -0.00026 0.00025 -3.14125 D37 -0.00016 -0.00000 0.00074 -0.00046 0.00028 0.00013 D38 3.13981 0.00001 -0.00084 0.00068 -0.00016 3.13965 D39 -0.00277 0.00002 -0.00060 0.00072 0.00012 -0.00265 D40 -3.13936 -0.00001 0.00018 -0.00028 -0.00010 -3.13946 D41 -1.06819 -0.00001 0.00019 -0.00029 -0.00010 -1.06828 D42 1.07275 -0.00001 0.00019 -0.00029 -0.00010 1.07265 D43 -3.12884 -0.00001 -0.00271 -0.00087 -0.00358 -3.13242 D44 -1.05773 -0.00001 -0.00267 -0.00089 -0.00357 -1.06130 D45 1.08343 -0.00001 -0.00266 -0.00093 -0.00359 1.07985 D46 3.14068 0.00001 -0.00068 0.00052 -0.00016 3.14052 D47 -1.07260 -0.00000 -0.00045 0.00029 -0.00016 -1.07276 D48 1.07106 -0.00000 -0.00046 0.00030 -0.00016 1.07090 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.051863 0.001800 NO RMS Displacement 0.009613 0.001200 NO Predicted change in Energy=-3.472964D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021104 -0.000349 -0.002131 2 8 0 0.017498 -0.035070 1.447701 3 6 0 1.158317 -0.011909 2.074301 4 6 0 1.238412 -0.043533 3.463715 5 6 0 2.534304 -0.013877 4.053547 6 6 0 2.686382 -0.042793 5.425788 7 6 0 1.520996 -0.104362 6.258228 8 6 0 0.208739 -0.133347 5.653092 9 6 0 0.075778 -0.103593 4.283216 10 1 0 -0.899321 -0.125260 3.815385 11 8 0 -0.795237 -0.190087 6.540802 12 6 0 -2.139007 -0.220682 6.052107 13 1 0 -2.769029 -0.262985 6.939857 14 1 0 -2.368109 0.685468 5.479274 15 1 0 -2.310935 -1.109862 5.434403 16 8 0 1.490016 -0.138521 7.571000 17 6 0 2.626202 -0.133107 8.471624 18 1 0 2.171054 -0.179303 9.460006 19 1 0 3.255584 -1.004891 8.295152 20 1 0 3.200460 0.785364 8.353508 21 8 0 3.875503 -0.016654 6.071808 22 6 0 5.077696 0.046092 5.300010 23 1 0 5.890074 0.057821 6.026116 24 1 0 5.175322 -0.834169 4.653969 25 1 0 5.110041 0.961935 4.698334 26 1 0 3.405586 0.032446 3.411362 27 1 0 2.064001 0.033953 1.466788 28 1 0 -0.595175 0.882784 -0.285580 29 1 0 0.990671 0.046435 -0.412727 30 1 0 -0.531247 -0.906868 -0.330376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450761 0.000000 3 C 2.388040 1.301780 0.000000 4 C 3.687863 2.356908 1.392080 0.000000 5 C 4.793622 3.622871 2.410552 1.424120 0.000000 6 C 6.065854 4.790426 3.683531 2.438513 1.380945 7 C 6.448332 5.040484 4.200635 2.809423 2.428086 8 C 5.661455 4.210884 3.704618 2.421088 2.825080 9 C 4.287686 2.836942 2.461626 1.423695 2.470860 10 H 3.919221 2.540594 2.697794 2.168007 3.443676 11 O 6.591302 5.159869 4.878294 3.691297 4.159728 12 C 6.417777 5.087782 5.170965 4.258887 5.086929 13 H 7.470694 6.162829 6.257853 5.309549 6.043028 14 H 6.002048 4.739607 4.951349 4.195345 5.153197 15 H 6.002520 4.740313 4.952927 4.197444 5.155995 16 O 7.723657 6.298714 5.508153 4.116080 3.671314 17 C 8.878648 7.493360 6.564688 5.197417 4.420642 18 H 9.714403 8.297930 7.456695 6.069906 5.421173 19 H 8.977232 7.636318 6.639544 5.323155 4.415153 20 H 8.989578 7.648171 6.650897 5.333551 4.424049 21 O 7.216408 6.022201 4.833548 3.709059 2.423262 22 C 7.356128 6.360226 5.076426 4.256772 2.833039 23 H 8.443055 7.446991 6.165325 5.311697 3.893246 24 H 7.026903 6.125510 4.844289 4.188206 2.829905 25 H 7.024885 6.123286 4.842525 4.186258 2.828847 26 H 4.836860 3.916588 2.615324 2.169137 1.083364 27 H 2.550796 2.047756 1.091531 2.162249 2.629600 28 H 1.090791 2.054772 3.073149 4.275198 5.424543 29 H 1.092916 2.101167 2.493354 3.885392 4.725891 30 H 1.090764 2.054923 3.072140 4.274595 5.423450 6 7 8 9 10 6 C 0.000000 7 C 1.433482 0.000000 8 C 2.489695 1.445354 0.000000 9 C 2.850337 2.447310 1.376635 0.000000 10 H 3.931598 3.438874 2.145933 1.081736 0.000000 11 O 3.658773 2.334980 1.341348 2.421331 2.728174 12 C 4.869117 3.667647 2.383013 2.836892 2.559073 13 H 5.665898 4.346734 3.246486 3.895648 3.643776 14 H 5.106966 4.044223 2.709394 2.832977 2.362868 15 H 5.109979 4.046407 2.711118 2.834467 2.362904 16 O 2.458127 1.313581 2.306527 3.579219 4.451264 17 C 3.047769 2.474152 3.713254 4.903906 5.840371 18 H 4.069289 3.267962 4.283151 5.585255 6.425875 19 H 3.079428 2.822908 4.125935 5.197994 6.172949 20 H 3.085719 2.828852 4.133602 5.207797 6.183202 21 O 1.353527 2.363503 3.692438 4.200539 5.282251 22 C 2.396268 3.686588 4.885039 5.106413 6.161022 23 H 3.261006 4.378244 5.696776 6.072050 7.142600 24 H 2.723382 4.057138 5.114328 5.164935 6.173092 25 H 2.722644 4.056045 5.112139 5.162507 6.170415 26 H 2.140287 3.416876 3.908027 3.444743 4.326699 27 H 4.008358 4.824094 4.582045 3.450249 3.784512 28 H 6.651694 6.947954 6.078374 4.721972 4.233978 29 H 6.080432 6.693700 6.118652 4.786587 4.634488 30 H 6.650803 6.947332 6.078470 4.722178 4.234823 11 12 13 14 15 11 O 0.000000 12 C 1.430202 0.000000 13 H 2.015047 1.089411 0.000000 14 H 2.089824 1.096236 1.787065 0.000000 15 H 2.089843 1.096247 1.787021 1.796800 0.000000 16 O 2.507259 3.934920 4.307354 4.465356 4.467189 17 C 3.929067 5.344993 5.609964 5.879402 5.878272 18 H 4.161820 5.494735 5.546401 6.099021 6.095871 19 H 4.488965 5.894731 6.219583 6.512481 6.259476 20 H 4.494774 5.900718 6.223523 6.267389 6.518322 21 O 4.697429 6.018002 6.705519 6.310845 6.314539 22 C 6.007219 7.260690 8.022201 7.475356 7.479716 23 H 6.709675 8.033952 8.713088 8.300034 8.304827 24 H 6.294645 7.471986 8.286390 7.739108 7.531874 25 H 6.292388 7.468600 8.282789 7.523897 7.739833 26 H 5.243074 6.146553 7.117824 6.167516 6.170589 27 H 5.828470 6.225374 7.307588 6.013994 6.015841 28 H 6.913072 6.615689 7.631865 6.034548 6.295448 29 H 7.183103 7.187511 8.263872 6.812154 6.813703 30 H 6.913505 6.617540 7.634039 6.297748 6.036652 16 17 18 19 20 16 O 0.000000 17 C 1.449853 0.000000 18 H 2.008438 1.089125 0.000000 19 H 2.095764 1.089621 1.792955 0.000000 20 H 2.095590 1.089638 1.792930 1.792054 0.000000 21 O 2.820102 2.708031 3.796247 2.510811 2.510989 22 C 4.250049 4.012614 5.079856 3.659990 3.659834 23 H 4.667518 4.082869 5.067439 3.635714 3.630440 24 H 4.751261 4.643705 5.705478 4.119801 4.495504 25 H 4.750557 4.648257 5.710831 4.499391 4.127708 26 H 4.582709 5.122607 6.176973 4.994995 5.003375 27 H 6.133564 7.029347 7.996779 7.008968 7.020190 28 H 8.192492 9.386050 10.186094 9.592739 9.436640 29 H 8.001465 9.035425 9.945608 9.058823 9.070615 30 H 8.191923 9.383144 10.182503 9.420692 9.602037 21 22 23 24 25 21 O 0.000000 22 C 1.429992 0.000000 23 H 2.016465 1.089645 0.000000 24 H 2.090007 1.096248 1.785863 0.000000 25 H 2.090012 1.096280 1.785743 1.797838 0.000000 26 H 2.702074 2.522524 3.606975 2.329606 2.329252 27 H 4.948769 4.876074 5.952048 4.537850 4.536783 28 H 7.823831 8.005019 9.087163 7.787536 7.575959 29 H 7.097565 7.024182 8.090920 6.630096 6.627993 30 H 7.823035 8.004350 9.086747 7.577196 7.784887 26 27 28 29 30 26 H 0.000000 27 H 2.362461 0.000000 28 H 5.513306 3.295835 0.000000 29 H 4.522794 2.164433 1.797374 0.000000 30 H 5.511947 3.293972 1.791353 1.797720 0.000000 Stoichiometry C11H15O4(1+) Framework group C1[X(C11H15O4)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.960390 -0.753418 0.002588 2 8 0 -3.620375 -0.197481 0.001603 3 6 0 -2.583575 -0.984677 0.001472 4 6 0 -1.281854 -0.491311 0.000352 5 6 0 -0.215508 -1.435251 -0.000029 6 6 0 1.099834 -1.014674 -0.000955 7 6 0 1.385755 0.390004 -0.000519 8 6 0 0.298759 1.342626 -0.000977 9 6 0 -1.006641 0.905530 -0.000295 10 1 0 -1.830949 1.606008 -0.000043 11 8 0 0.700872 2.622283 -0.001259 12 6 0 -0.292616 3.651092 -0.004156 13 1 0 0.261762 4.588897 -0.006081 14 1 0 -0.917565 3.589462 -0.902697 15 1 0 -0.918402 3.593741 0.894098 16 8 0 2.572254 0.953667 -0.000947 17 6 0 3.857568 0.282898 0.009502 18 1 0 4.575129 1.102209 0.014878 19 1 0 3.961032 -0.326974 0.906510 20 1 0 3.975065 -0.327428 -0.885488 21 8 0 2.174021 -1.838174 -0.002905 22 6 0 1.958462 -3.251825 -0.004806 23 1 0 2.952417 -3.698338 -0.007282 24 1 0 1.416544 -3.567066 0.894476 25 1 0 1.413608 -3.564184 -0.903357 26 1 0 -0.447378 -2.493511 -0.000140 27 1 0 -2.769762 -2.060211 0.002112 28 1 0 -5.461417 -0.381567 -0.892132 29 1 0 -4.923540 -1.845711 0.000910 30 1 0 -5.459487 -0.383657 0.899219 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7542780 0.4073203 0.2663014 Standard basis: 6-31G(d) (6D, 7F) There are 255 symmetry adapted cartesian basis functions of A symmetry. There are 255 symmetry adapted basis functions of A symmetry. 255 basis functions, 480 primitive gaussians, 255 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1016.0761469270 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 255 RedAO= T EigKep= 3.63D-04 NBF= 255 NBsUse= 255 1.00D-06 EigRej= -1.00D+00 NBFU= 255 Initial guess from the checkpoint file: "/scratch/webmo-13362/537551/Gau-24135.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000110 0.000025 -0.000014 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -728.805006466 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010652 0.000052590 0.000124603 2 8 -0.000078089 -0.000005311 -0.000091849 3 6 0.000081477 0.000025049 0.000031044 4 6 -0.000005920 -0.000016370 -0.000032511 5 6 0.000006013 -0.000000286 0.000012027 6 6 0.000017599 -0.000007281 -0.000007077 7 6 -0.000002618 0.000018474 0.000006752 8 6 -0.000012390 -0.000020157 -0.000006130 9 6 -0.000006832 0.000019205 0.000015699 10 1 -0.000001007 -0.000008743 -0.000001157 11 8 0.000007508 0.000043233 0.000002345 12 6 -0.000003700 -0.000020066 -0.000004088 13 1 0.000000742 -0.000001774 0.000000300 14 1 -0.000001056 0.000002146 0.000003108 15 1 0.000002809 0.000002744 -0.000002473 16 8 -0.000001416 -0.000059679 -0.000005389 17 6 -0.000000583 0.000044487 0.000009278 18 1 -0.000000753 0.000002509 0.000000296 19 1 -0.000003469 -0.000005814 0.000003610 20 1 0.000001681 -0.000008760 0.000000654 21 8 -0.000009764 0.000003176 -0.000012948 22 6 0.000001711 0.000027188 -0.000006302 23 1 0.000000051 -0.000014451 -0.000000052 24 1 0.000005417 -0.000007846 -0.000003320 25 1 -0.000007138 -0.000008896 0.000002842 26 1 0.000002205 0.000002057 -0.000001828 27 1 -0.000007823 -0.000001426 -0.000002054 28 1 -0.000005807 -0.000020815 -0.000005875 29 1 -0.000001833 -0.000030771 -0.000007716 30 1 0.000012332 -0.000004415 -0.000021787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124603 RMS 0.000025129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089466 RMS 0.000014595 Search for a local minimum. Step number 15 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 DE= -5.62D-07 DEPred=-3.47D-07 R= 1.62D+00 Trust test= 1.62D+00 RLast= 6.16D-02 DXMaxT set to 4.60D-01 ITU= 0 0 1 1 1 1 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00008 0.00692 0.01116 0.01295 0.01558 Eigenvalues --- 0.01648 0.01770 0.01858 0.01905 0.01974 Eigenvalues --- 0.02026 0.02087 0.02115 0.02150 0.02213 Eigenvalues --- 0.02309 0.02392 0.02655 0.02810 0.10066 Eigenvalues --- 0.10077 0.10125 0.10481 0.10690 0.10728 Eigenvalues --- 0.10768 0.10799 0.15914 0.15960 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16016 0.16022 0.16099 Eigenvalues --- 0.17700 0.18449 0.22210 0.23474 0.23487 Eigenvalues --- 0.24658 0.24999 0.25000 0.25001 0.25001 Eigenvalues --- 0.25003 0.25095 0.25579 0.30556 0.31781 Eigenvalues --- 0.34103 0.34106 0.34106 0.34217 0.34630 Eigenvalues --- 0.34789 0.34855 0.34876 0.34884 0.34918 Eigenvalues --- 0.35584 0.35784 0.36662 0.37487 0.38327 Eigenvalues --- 0.40205 0.40913 0.40943 0.40995 0.41324 Eigenvalues --- 0.43420 0.46790 0.47826 0.49441 0.53737 Eigenvalues --- 0.56911 0.57641 0.66708 0.71247 Eigenvalue 1 is 8.28D-05 Eigenvector: D2 D3 D1 D5 D4 1 -0.58464 -0.56392 -0.56306 0.09424 0.07871 D32 D33 D44 D45 D43 1 -0.03488 -0.03193 0.03142 0.03130 0.03119 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.65144565D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.61298 -0.12365 -0.85875 0.16426 0.20516 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00539556 RMS(Int)= 0.00004055 Iteration 2 RMS(Cart)= 0.00004295 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74154 -0.00009 0.00009 -0.00019 -0.00009 2.74145 R2 2.06130 -0.00001 -0.00027 0.00025 -0.00002 2.06128 R3 2.06531 0.00000 -0.00044 0.00028 -0.00016 2.06516 R4 2.06125 0.00000 -0.00059 0.00032 -0.00027 2.06097 R5 2.46001 0.00006 0.00001 0.00008 0.00009 2.46010 R6 2.63065 -0.00003 -0.00001 -0.00003 -0.00004 2.63061 R7 2.06269 -0.00001 0.00001 -0.00002 -0.00002 2.06268 R8 2.69120 0.00000 -0.00001 0.00001 0.00000 2.69120 R9 2.69039 0.00001 0.00002 0.00000 0.00002 2.69042 R10 2.60961 -0.00001 -0.00001 -0.00001 -0.00002 2.60959 R11 2.04726 0.00000 -0.00000 0.00001 0.00000 2.04727 R12 2.70889 0.00002 -0.00002 0.00004 0.00003 2.70891 R13 2.55779 -0.00002 0.00001 -0.00003 -0.00002 2.55778 R14 2.73132 0.00001 0.00000 0.00001 0.00001 2.73134 R15 2.48231 0.00001 -0.00001 0.00001 -0.00000 2.48231 R16 2.60146 -0.00001 -0.00001 -0.00001 -0.00001 2.60145 R17 2.53478 -0.00001 0.00001 -0.00001 -0.00001 2.53477 R18 2.04418 0.00000 0.00000 0.00000 0.00000 2.04419 R19 2.70269 0.00000 -0.00001 0.00001 0.00000 2.70269 R20 2.05869 -0.00000 0.00000 -0.00000 0.00000 2.05869 R21 2.07159 0.00000 0.00000 0.00000 0.00000 2.07159 R22 2.07161 -0.00000 0.00000 -0.00000 -0.00000 2.07160 R23 2.73982 0.00001 -0.00002 0.00002 0.00000 2.73983 R24 2.05815 0.00000 -0.00000 0.00000 0.00000 2.05815 R25 2.05908 0.00000 0.00001 -0.00000 0.00001 2.05909 R26 2.05912 -0.00001 -0.00000 -0.00001 -0.00001 2.05911 R27 2.70229 0.00000 -0.00001 0.00001 0.00000 2.70229 R28 2.05913 -0.00000 0.00000 -0.00000 -0.00000 2.05913 R29 2.07161 0.00001 0.00002 0.00000 0.00002 2.07163 R30 2.07167 -0.00001 -0.00002 -0.00000 -0.00002 2.07165 A1 1.86823 0.00002 0.00106 -0.00005 0.00101 1.86924 A2 1.93033 0.00000 -0.00033 0.00024 -0.00009 1.93024 A3 1.86846 0.00002 -0.00103 0.00015 -0.00087 1.86759 A4 1.93364 0.00001 0.00041 -0.00008 0.00033 1.93397 A5 1.92680 -0.00002 0.00013 -0.00013 -0.00001 1.92679 A6 1.93423 -0.00004 -0.00025 -0.00011 -0.00036 1.93387 A7 2.09893 -0.00005 -0.00054 0.00028 -0.00026 2.09867 A8 2.12991 -0.00001 -0.00009 0.00003 -0.00006 2.12986 A9 2.04878 0.00000 0.00009 -0.00006 0.00002 2.04880 A10 2.10449 0.00001 -0.00000 0.00003 0.00003 2.10453 A11 2.05473 -0.00000 0.00005 -0.00003 0.00002 2.05475 A12 2.12761 0.00000 -0.00006 0.00004 -0.00002 2.12759 A13 2.10085 0.00000 0.00001 -0.00001 0.00000 2.10085 A14 2.10754 0.00000 -0.00002 0.00002 0.00000 2.10754 A15 2.07968 -0.00000 0.00001 -0.00001 -0.00000 2.07968 A16 2.09597 -0.00000 0.00001 -0.00001 -0.00000 2.09597 A17 2.08108 -0.00000 0.00001 -0.00001 0.00000 2.08108 A18 2.17806 -0.00002 0.00004 -0.00007 -0.00003 2.17803 A19 2.02405 0.00002 -0.00005 0.00008 0.00003 2.02408 A20 2.08960 -0.00001 0.00002 -0.00002 -0.00000 2.08960 A21 2.21510 0.00003 -0.00008 0.00011 0.00003 2.21513 A22 1.97848 -0.00002 0.00007 -0.00009 -0.00002 1.97846 A23 2.09888 0.00000 -0.00002 0.00002 -0.00000 2.09888 A24 1.98594 -0.00000 0.00003 -0.00003 0.00001 1.98595 A25 2.19836 -0.00000 -0.00001 0.00000 -0.00001 2.19836 A26 2.08843 0.00000 0.00000 -0.00000 0.00000 2.08843 A27 2.08063 -0.00000 -0.00000 -0.00000 -0.00000 2.08062 A28 2.11413 0.00000 -0.00000 0.00000 0.00000 2.11413 A29 2.06919 -0.00001 -0.00001 -0.00001 -0.00002 2.06917 A30 1.83978 -0.00000 0.00001 -0.00001 0.00000 1.83978 A31 1.93610 -0.00000 0.00000 -0.00000 -0.00000 1.93610 A32 1.93611 -0.00000 0.00001 -0.00001 -0.00000 1.93611 A33 1.91458 -0.00000 -0.00000 -0.00000 -0.00001 1.91457 A34 1.91450 0.00000 -0.00001 0.00002 0.00001 1.91451 A35 1.92117 0.00000 -0.00001 0.00001 -0.00000 1.92117 A36 2.21708 0.00004 -0.00008 0.00014 0.00005 2.21713 A37 1.80912 -0.00000 0.00002 -0.00002 -0.00000 1.80912 A38 1.92736 -0.00000 -0.00005 0.00000 -0.00004 1.92732 A39 1.92710 0.00001 0.00003 0.00003 0.00006 1.92715 A40 1.93310 -0.00000 0.00000 -0.00002 -0.00002 1.93308 A41 1.93303 -0.00000 0.00001 -0.00000 0.00001 1.93304 A42 1.93096 0.00000 -0.00001 0.00001 0.00000 1.93096 A43 2.07354 -0.00002 0.00002 -0.00004 -0.00003 2.07351 A44 1.84169 -0.00000 0.00000 -0.00000 -0.00000 1.84169 A45 1.93661 0.00000 0.00002 -0.00002 0.00000 1.93661 A46 1.93658 -0.00000 -0.00001 0.00000 -0.00001 1.93657 A47 1.91235 -0.00001 -0.00005 -0.00002 -0.00007 1.91228 A48 1.91212 0.00001 0.00005 0.00003 0.00008 1.91220 A49 1.92277 0.00000 -0.00000 0.00000 -0.00000 1.92277 D1 -2.11026 -0.00001 0.01882 -0.00004 0.01878 -2.09148 D2 -0.00218 0.00002 0.01979 -0.00003 0.01976 0.01758 D3 2.10678 -0.00001 0.01866 0.00006 0.01872 2.12550 D4 3.14143 0.00001 -0.00271 0.00006 -0.00265 3.13878 D5 0.00001 0.00000 -0.00333 0.00001 -0.00332 -0.00331 D6 -3.14133 -0.00001 -0.00055 -0.00030 -0.00085 3.14100 D7 0.00035 -0.00001 -0.00063 -0.00031 -0.00094 -0.00059 D8 0.00009 0.00000 0.00008 -0.00025 -0.00016 -0.00008 D9 -3.14142 0.00000 0.00000 -0.00025 -0.00025 3.14152 D10 -3.14145 -0.00000 -0.00019 0.00006 -0.00013 -3.14157 D11 0.00074 -0.00000 -0.00045 0.00012 -0.00034 0.00040 D12 0.00006 0.00000 -0.00011 0.00006 -0.00005 0.00001 D13 -3.14094 0.00000 -0.00037 0.00012 -0.00025 -3.14119 D14 3.14124 0.00000 0.00001 0.00011 0.00012 3.14136 D15 -0.00014 0.00000 0.00000 0.00010 0.00011 -0.00004 D16 -0.00027 0.00000 -0.00007 0.00011 0.00003 -0.00023 D17 3.14154 0.00000 -0.00008 0.00010 0.00002 3.14156 D18 0.00081 -0.00000 -0.00001 -0.00015 -0.00016 0.00065 D19 -3.14022 -0.00000 -0.00036 -0.00003 -0.00039 -3.14060 D20 -3.14138 -0.00000 0.00026 -0.00021 0.00005 -3.14133 D21 0.00078 -0.00000 -0.00009 -0.00008 -0.00018 0.00060 D22 -0.00148 0.00000 0.00030 0.00007 0.00038 -0.00110 D23 3.14129 0.00000 -0.00004 0.00015 0.00011 3.14140 D24 3.13960 0.00000 0.00062 -0.00004 0.00058 3.14018 D25 -0.00082 0.00000 0.00028 0.00003 0.00031 -0.00051 D26 0.00054 -0.00000 0.00025 -0.00016 0.00009 0.00063 D27 -3.14050 -0.00000 -0.00009 -0.00004 -0.00013 -3.14063 D28 0.00129 0.00000 -0.00049 0.00010 -0.00039 0.00090 D29 -3.14097 0.00000 -0.00021 0.00008 -0.00013 -3.14110 D30 -3.14133 -0.00000 -0.00019 0.00003 -0.00016 -3.14148 D31 -0.00040 0.00000 0.00009 0.00001 0.00011 -0.00029 D32 -0.00990 0.00002 0.00320 -0.00005 0.00315 -0.00674 D33 3.13281 0.00002 0.00287 0.00002 0.00290 3.13570 D34 -0.00041 -0.00000 0.00037 -0.00019 0.00019 -0.00023 D35 3.14096 -0.00000 0.00037 -0.00017 0.00020 3.14116 D36 -3.14125 -0.00001 0.00005 -0.00016 -0.00012 -3.14137 D37 0.00013 -0.00001 0.00005 -0.00015 -0.00010 0.00002 D38 3.13965 0.00001 0.00018 0.00040 0.00058 3.14023 D39 -0.00265 0.00002 0.00049 0.00038 0.00086 -0.00179 D40 -3.13946 -0.00001 -0.00037 -0.00026 -0.00064 -3.14009 D41 -1.06828 -0.00001 -0.00037 -0.00028 -0.00065 -1.06893 D42 1.07265 -0.00001 -0.00038 -0.00028 -0.00065 1.07200 D43 -3.13242 -0.00001 -0.00279 -0.00013 -0.00292 -3.13534 D44 -1.06130 -0.00001 -0.00280 -0.00016 -0.00297 -1.06426 D45 1.07985 -0.00001 -0.00283 -0.00013 -0.00296 1.07689 D46 3.14052 0.00001 0.00007 0.00016 0.00024 3.14075 D47 -1.07276 0.00000 0.00002 0.00013 0.00015 -1.07261 D48 1.07090 -0.00000 0.00003 0.00012 0.00015 1.07105 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.027971 0.001800 NO RMS Displacement 0.005396 0.001200 NO Predicted change in Energy=-1.281710D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021074 0.001690 -0.001939 2 8 0 0.017403 -0.036678 1.447754 3 6 0 1.158277 -0.012345 2.074309 4 6 0 1.238419 -0.044220 3.463692 5 6 0 2.534308 -0.014282 4.053517 6 6 0 2.686404 -0.043272 5.425746 7 6 0 1.521025 -0.105009 6.258207 8 6 0 0.208774 -0.134554 5.653067 9 6 0 0.075798 -0.104705 4.283202 10 1 0 -0.899297 -0.126602 3.815371 11 8 0 -0.795187 -0.191552 6.540772 12 6 0 -2.138906 -0.223427 6.052017 13 1 0 -2.768926 -0.266376 6.939737 14 1 0 -2.368863 0.682531 5.479219 15 1 0 -2.309939 -1.112739 5.434258 16 8 0 1.490028 -0.139145 7.570978 17 6 0 2.626053 -0.129887 8.471776 18 1 0 2.170803 -0.174405 9.460188 19 1 0 3.256715 -1.001190 8.297480 20 1 0 3.199016 0.789116 8.351583 21 8 0 3.875550 -0.017310 6.071707 22 6 0 5.077688 0.045431 5.299822 23 1 0 5.890133 0.056757 6.025859 24 1 0 5.175117 -0.834694 4.653545 25 1 0 5.110121 0.961409 4.698377 26 1 0 3.405582 0.032121 3.411323 27 1 0 2.063898 0.034071 1.466757 28 1 0 -0.580583 0.894417 -0.284414 29 1 0 0.991183 0.031793 -0.412689 30 1 0 -0.546048 -0.895869 -0.330942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450711 0.000000 3 C 2.387859 1.301828 0.000000 4 C 3.687686 2.356893 1.392058 0.000000 5 C 4.793428 3.622887 2.410546 1.424120 0.000000 6 C 6.065660 4.790410 3.683512 2.438507 1.380937 7 C 6.448169 5.040437 4.200616 2.809426 2.428092 8 C 5.661315 4.210803 3.704592 2.421093 2.825091 9 C 4.287556 2.836865 2.461605 1.423708 2.470872 10 H 3.919131 2.540479 2.697770 2.168017 3.443687 11 O 6.591180 5.159759 4.878261 3.691298 4.159736 12 C 6.417654 5.087611 5.170893 4.258858 5.086913 13 H 7.470571 6.162651 6.257783 5.309526 6.043022 14 H 6.001563 4.739645 4.951463 4.195593 5.153568 15 H 6.002757 4.739899 4.952640 4.197107 5.155559 16 O 7.723492 6.298650 5.508131 4.116080 3.671327 17 C 8.878538 7.493372 6.564736 5.197477 4.420723 18 H 9.714277 8.297903 7.456720 6.069946 5.421242 19 H 8.979422 7.638205 6.641470 5.324924 4.416682 20 H 8.987232 7.646400 6.649144 5.331966 4.422743 21 O 7.216177 6.022177 4.833507 3.709033 2.423227 22 C 7.355810 6.360161 5.076323 4.256688 2.832952 23 H 8.442733 7.446928 6.165224 5.311623 3.893166 24 H 7.026625 6.125025 4.843936 4.187862 2.829661 25 H 7.024470 6.123601 4.842623 4.186384 2.828891 26 H 4.836657 3.916642 2.615332 2.169139 1.083367 27 H 2.550534 2.047805 1.091523 2.162243 2.629629 28 H 1.090782 2.055464 3.067479 4.270610 5.417188 29 H 1.092833 2.100996 2.492996 3.885002 4.725501 30 H 1.090620 2.054130 3.077429 4.278888 5.430403 6 7 8 9 10 6 C 0.000000 7 C 1.433496 0.000000 8 C 2.489710 1.445362 0.000000 9 C 2.850342 2.447310 1.376628 0.000000 10 H 3.931604 3.438878 2.145930 1.081738 0.000000 11 O 3.658790 2.334989 1.341345 2.421317 2.728162 12 C 4.869116 3.667647 2.382994 2.836850 2.559022 13 H 5.665913 4.346747 3.246474 3.895609 3.643723 14 H 5.107384 4.044536 2.709624 2.833119 2.362776 15 H 5.109528 4.046072 2.710837 2.834220 2.362874 16 O 2.458155 1.313580 2.306516 3.579205 4.451250 17 C 3.047858 2.474185 3.713271 4.903936 5.840395 18 H 4.069368 3.267982 4.283143 5.585256 6.425867 19 H 3.080539 2.823897 4.127217 5.199649 6.174678 20 H 3.084827 2.827955 4.132396 5.206258 6.181580 21 O 1.353517 2.363527 3.692459 4.200537 5.282250 22 C 2.396240 3.686595 4.885028 5.106365 6.160969 23 H 3.260985 4.378271 5.696790 6.072019 7.142566 24 H 2.723295 4.057064 5.114079 5.164600 6.172718 25 H 2.722656 4.056097 5.112316 5.162691 6.170622 26 H 2.140281 3.416885 3.908040 3.444758 4.326711 27 H 4.008378 4.824111 4.582042 3.450241 3.784485 28 H 6.645178 6.944170 6.077463 4.721461 4.237015 29 H 6.080028 6.693303 6.118271 4.786226 4.634166 30 H 6.656961 6.950910 6.079287 4.722601 4.231840 11 12 13 14 15 11 O 0.000000 12 C 1.430202 0.000000 13 H 2.015048 1.089411 0.000000 14 H 2.089826 1.096238 1.787061 0.000000 15 H 2.089840 1.096246 1.787028 1.796799 0.000000 16 O 2.507246 3.934910 4.307360 4.465607 4.466902 17 C 3.929054 5.344981 5.609953 5.879167 5.878481 18 H 4.161776 5.494691 5.546355 6.098444 6.096362 19 H 4.489927 5.895740 6.220271 6.513420 6.260840 20 H 4.493818 5.899717 6.222837 6.266028 6.517394 21 O 4.697464 6.018020 6.705564 6.311380 6.313999 22 C 6.007227 7.260669 8.022213 7.475908 7.479068 23 H 6.709716 8.033969 8.713145 8.300688 8.304149 24 H 6.294425 7.471567 8.285981 7.739208 7.530796 25 H 6.292567 7.468907 8.283148 7.524805 7.739567 26 H 5.243085 6.146537 7.117820 6.167936 6.170101 27 H 5.828456 6.225309 7.307528 6.014127 6.015537 28 H 6.914373 6.620295 7.637058 6.038403 6.302583 29 H 7.182731 7.187143 8.263504 6.813806 6.811325 30 H 6.912206 6.612983 7.628908 6.290626 6.032900 16 17 18 19 20 16 O 0.000000 17 C 1.449853 0.000000 18 H 2.008435 1.089125 0.000000 19 H 2.095735 1.089624 1.792949 0.000000 20 H 2.095627 1.089633 1.792930 1.792053 0.000000 21 O 2.820173 2.708182 3.796399 2.510985 2.511147 22 C 4.250120 4.012797 5.080054 3.660235 3.660017 23 H 4.667621 4.083082 5.067688 3.635162 3.631453 24 H 4.751324 4.644714 5.706637 4.121439 4.496356 25 H 4.750592 4.647586 5.710035 4.498940 4.126490 26 H 4.582729 5.122704 6.177062 4.996442 5.002187 27 H 6.133583 7.029451 7.996863 7.010946 7.018505 28 H 8.189192 9.380969 10.181835 9.589948 9.427454 29 H 8.001063 9.035079 9.945236 9.059070 9.069759 30 H 8.195034 9.388120 10.186659 9.429834 9.604734 21 22 23 24 25 21 O 0.000000 22 C 1.429992 0.000000 23 H 2.016465 1.089645 0.000000 24 H 2.090017 1.096260 1.785828 0.000000 25 H 2.089997 1.096268 1.785784 1.797838 0.000000 26 H 2.702028 2.522408 3.606855 2.329322 2.329278 27 H 4.948766 4.876007 5.951975 4.537626 4.536826 28 H 7.815922 7.995029 9.076970 7.778261 7.564179 29 H 7.097139 7.023709 8.090442 6.627430 6.629693 30 H 7.830473 8.013610 9.096200 7.588187 7.793316 26 27 28 29 30 26 H 0.000000 27 H 2.362510 0.000000 28 H 5.503774 3.286346 0.000000 29 H 4.522432 2.164034 1.797504 0.000000 30 H 5.520968 3.302776 1.791223 1.797308 0.000000 Stoichiometry C11H15O4(1+) Framework group C1[X(C11H15O4)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.960223 -0.753428 0.000049 2 8 0 -3.620347 -0.197291 0.002627 3 6 0 -2.583582 -0.984611 0.001625 4 6 0 -1.281865 -0.491300 0.000696 5 6 0 -0.215535 -1.435259 0.000379 6 6 0 1.099806 -1.014708 -0.000514 7 6 0 1.385761 0.389976 -0.000306 8 6 0 0.298775 1.342622 -0.000553 9 6 0 -1.006626 0.905549 0.000079 10 1 0 -1.830926 1.606039 0.000303 11 8 0 0.700900 2.622271 -0.000928 12 6 0 -0.292603 3.651069 -0.002910 13 1 0 0.261761 4.588883 -0.004428 14 1 0 -0.917810 3.589981 -0.901310 15 1 0 -0.918131 3.593153 0.895487 16 8 0 2.572256 0.953646 -0.000848 17 6 0 3.857621 0.282927 0.006029 18 1 0 4.575157 1.102269 0.009528 19 1 0 3.963528 -0.326984 0.902730 20 1 0 3.972741 -0.327348 -0.889299 21 8 0 2.173945 -1.838257 -0.001975 22 6 0 1.958275 -3.251891 -0.003467 23 1 0 2.952195 -3.698484 -0.005343 24 1 0 1.416001 -3.566785 0.895735 25 1 0 1.413722 -3.564503 -0.902099 26 1 0 -0.447426 -2.493517 0.000484 27 1 0 -2.769843 -2.060125 0.002016 28 1 0 -5.454458 -0.395133 -0.903921 29 1 0 -4.923169 -1.845526 0.015380 30 1 0 -5.466192 -0.370550 0.887095 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7542733 0.4073335 0.2663060 Standard basis: 6-31G(d) (6D, 7F) There are 255 symmetry adapted cartesian basis functions of A symmetry. There are 255 symmetry adapted basis functions of A symmetry. 255 basis functions, 480 primitive gaussians, 255 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1016.0805562910 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 255 RedAO= T EigKep= 3.63D-04 NBF= 255 NBsUse= 255 1.00D-06 EigRej= -1.00D+00 NBFU= 255 Initial guess from the checkpoint file: "/scratch/webmo-13362/537551/Gau-24135.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000060 0.000011 0.000007 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -728.805006678 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008475 0.000003915 0.000136937 2 8 -0.000026659 0.000021654 -0.000067543 3 6 0.000037280 -0.000006872 0.000035879 4 6 -0.000008447 -0.000005685 -0.000018877 5 6 0.000002622 -0.000000734 0.000006386 6 6 0.000011161 -0.000010319 -0.000001638 7 6 -0.000000637 0.000021044 0.000006786 8 6 -0.000007446 -0.000013349 -0.000004065 9 6 -0.000001582 0.000010404 0.000008240 10 1 0.000000966 -0.000003973 -0.000000657 11 8 0.000006853 0.000028532 0.000002152 12 6 -0.000005326 -0.000014706 -0.000002211 13 1 0.000000706 -0.000000930 0.000000138 14 1 -0.000001058 0.000001588 0.000002825 15 1 0.000002406 0.000002118 -0.000001563 16 8 -0.000001237 -0.000041323 -0.000007100 17 6 0.000001064 0.000025843 0.000004955 18 1 -0.000000315 0.000001893 -0.000000176 19 1 -0.000002191 -0.000003283 0.000002132 20 1 0.000001314 -0.000004128 -0.000001282 21 8 -0.000007473 0.000002761 -0.000003625 22 6 0.000004937 0.000007498 -0.000003594 23 1 -0.000000129 -0.000006418 -0.000000252 24 1 0.000001646 -0.000002045 -0.000000342 25 1 -0.000002653 -0.000002699 0.000001039 26 1 -0.000000638 0.000003660 -0.000000904 27 1 -0.000007476 0.000008636 -0.000003940 28 1 -0.000023127 0.000026813 -0.000011470 29 1 0.000043294 -0.000004755 -0.000037880 30 1 -0.000026329 -0.000045139 -0.000040351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136937 RMS 0.000021626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061952 RMS 0.000011216 Search for a local minimum. Step number 16 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 DE= -2.11D-07 DEPred=-1.28D-07 R= 1.65D+00 Trust test= 1.65D+00 RLast= 3.41D-02 DXMaxT set to 4.60D-01 ITU= 0 0 0 1 1 1 1 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00008 0.00472 0.01058 0.01289 0.01551 Eigenvalues --- 0.01638 0.01741 0.01848 0.01896 0.01972 Eigenvalues --- 0.02030 0.02072 0.02092 0.02118 0.02196 Eigenvalues --- 0.02294 0.02317 0.02671 0.02812 0.10066 Eigenvalues --- 0.10076 0.10124 0.10148 0.10653 0.10690 Eigenvalues --- 0.10771 0.10799 0.15849 0.15944 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16014 0.16022 0.16103 Eigenvalues --- 0.17764 0.17807 0.22197 0.23475 0.23477 Eigenvalues --- 0.24771 0.24994 0.25000 0.25000 0.25001 Eigenvalues --- 0.25005 0.25117 0.25868 0.30544 0.31667 Eigenvalues --- 0.34102 0.34106 0.34106 0.34186 0.34604 Eigenvalues --- 0.34795 0.34855 0.34869 0.34884 0.34918 Eigenvalues --- 0.35584 0.35784 0.36776 0.37556 0.38328 Eigenvalues --- 0.39301 0.40915 0.40951 0.41008 0.41232 Eigenvalues --- 0.46696 0.47272 0.49107 0.49570 0.54151 Eigenvalues --- 0.56941 0.59320 0.66712 0.72415 Eigenvalue 1 is 7.92D-05 Eigenvector: D2 D3 D1 D5 D4 1 0.58322 0.56334 0.56213 -0.09242 -0.08289 D32 D44 D45 D43 D33 1 0.04448 -0.04002 -0.04001 -0.03978 0.03846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.36676858D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.11885 -1.13510 -0.35373 0.36999 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00182391 RMS(Int)= 0.00000203 Iteration 2 RMS(Cart)= 0.00000250 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74145 -0.00005 -0.00032 0.00013 -0.00019 2.74126 R2 2.06128 0.00004 -0.00010 0.00014 0.00004 2.06132 R3 2.06516 0.00005 -0.00010 0.00017 0.00007 2.06522 R4 2.06097 0.00006 -0.00009 0.00015 0.00006 2.06103 R5 2.46010 0.00003 0.00018 -0.00006 0.00013 2.46022 R6 2.63061 -0.00001 -0.00009 0.00003 -0.00007 2.63054 R7 2.06268 -0.00000 -0.00003 0.00001 -0.00002 2.06266 R8 2.69120 0.00000 0.00002 0.00001 0.00002 2.69122 R9 2.69042 0.00000 0.00004 -0.00001 0.00003 2.69045 R10 2.60959 -0.00000 -0.00003 0.00001 -0.00001 2.60958 R11 2.04727 0.00000 0.00001 -0.00001 -0.00000 2.04727 R12 2.70891 0.00001 0.00005 -0.00003 0.00002 2.70893 R13 2.55778 -0.00001 -0.00004 0.00002 -0.00002 2.55776 R14 2.73134 0.00000 0.00003 -0.00001 0.00003 2.73136 R15 2.48231 -0.00000 -0.00001 -0.00002 -0.00003 2.48228 R16 2.60145 -0.00000 -0.00002 0.00001 -0.00002 2.60143 R17 2.53477 -0.00000 -0.00001 0.00000 -0.00001 2.53476 R18 2.04419 -0.00000 0.00000 -0.00000 -0.00000 2.04419 R19 2.70269 0.00000 0.00001 0.00000 0.00002 2.70271 R20 2.05869 -0.00000 -0.00000 -0.00000 -0.00000 2.05869 R21 2.07159 0.00000 0.00000 0.00000 0.00000 2.07159 R22 2.07160 -0.00000 -0.00001 -0.00000 -0.00001 2.07160 R23 2.73983 0.00000 0.00001 -0.00000 0.00001 2.73983 R24 2.05815 -0.00000 0.00000 -0.00000 -0.00000 2.05815 R25 2.05909 0.00000 0.00002 -0.00001 0.00001 2.05910 R26 2.05911 -0.00000 -0.00002 0.00001 -0.00001 2.05910 R27 2.70229 0.00000 0.00001 0.00000 0.00002 2.70231 R28 2.05913 -0.00000 -0.00000 -0.00000 -0.00000 2.05913 R29 2.07163 0.00000 0.00004 -0.00002 0.00001 2.07164 R30 2.07165 -0.00000 -0.00004 0.00002 -0.00002 2.07163 A1 1.86924 -0.00001 0.00047 -0.00020 0.00027 1.86951 A2 1.93024 0.00002 -0.00000 0.00008 0.00008 1.93032 A3 1.86759 0.00003 -0.00007 0.00007 -0.00000 1.86759 A4 1.93397 -0.00001 0.00026 -0.00019 0.00007 1.93404 A5 1.92679 -0.00002 -0.00013 0.00002 -0.00012 1.92668 A6 1.93387 -0.00002 -0.00051 0.00022 -0.00029 1.93358 A7 2.09867 0.00001 -0.00040 0.00018 -0.00022 2.09845 A8 2.12986 -0.00000 -0.00009 0.00005 -0.00004 2.12981 A9 2.04880 -0.00001 -0.00000 -0.00005 -0.00005 2.04876 A10 2.10453 0.00001 0.00009 0.00000 0.00009 2.10462 A11 2.05475 -0.00000 0.00001 -0.00001 0.00001 2.05475 A12 2.12759 0.00000 -0.00001 0.00001 0.00000 2.12760 A13 2.10085 -0.00000 -0.00000 -0.00001 -0.00001 2.10084 A14 2.10754 0.00000 0.00001 0.00000 0.00001 2.10755 A15 2.07968 -0.00000 -0.00002 -0.00001 -0.00002 2.07966 A16 2.09597 -0.00000 0.00000 0.00000 0.00001 2.09597 A17 2.08108 -0.00000 -0.00001 -0.00001 -0.00002 2.08106 A18 2.17803 -0.00000 -0.00003 0.00006 0.00003 2.17806 A19 2.02408 0.00001 0.00004 -0.00005 -0.00001 2.02407 A20 2.08960 -0.00000 0.00000 0.00001 0.00002 2.08961 A21 2.21513 0.00001 0.00004 -0.00005 -0.00002 2.21511 A22 1.97846 -0.00001 -0.00004 0.00004 -0.00000 1.97846 A23 2.09888 0.00000 -0.00000 -0.00001 -0.00001 2.09887 A24 1.98595 -0.00000 -0.00001 -0.00001 -0.00001 1.98594 A25 2.19836 0.00000 0.00001 0.00001 0.00002 2.19838 A26 2.08843 0.00000 -0.00000 0.00000 0.00000 2.08844 A27 2.08062 -0.00000 -0.00001 -0.00001 -0.00002 2.08061 A28 2.11413 0.00000 0.00001 0.00000 0.00001 2.11414 A29 2.06917 0.00000 -0.00002 0.00002 -0.00000 2.06917 A30 1.83978 -0.00000 -0.00000 0.00000 -0.00000 1.83978 A31 1.93610 0.00000 -0.00001 0.00001 -0.00000 1.93609 A32 1.93611 -0.00000 -0.00001 -0.00001 -0.00001 1.93609 A33 1.91457 -0.00000 -0.00001 -0.00001 -0.00002 1.91456 A34 1.91451 0.00000 0.00002 0.00000 0.00003 1.91454 A35 1.92117 0.00000 0.00001 0.00000 0.00001 1.92118 A36 2.21713 0.00001 0.00007 -0.00007 0.00001 2.21714 A37 1.80912 -0.00000 -0.00001 0.00001 -0.00000 1.80912 A38 1.92732 -0.00000 -0.00005 0.00000 -0.00005 1.92727 A39 1.92715 0.00000 0.00006 -0.00003 0.00004 1.92719 A40 1.93308 -0.00000 -0.00003 0.00002 -0.00001 1.93307 A41 1.93304 0.00000 0.00002 0.00000 0.00002 1.93306 A42 1.93096 0.00000 0.00000 -0.00000 0.00000 1.93097 A43 2.07351 -0.00000 -0.00003 0.00004 0.00001 2.07352 A44 1.84169 -0.00000 -0.00000 -0.00000 -0.00000 1.84169 A45 1.93661 0.00000 0.00001 -0.00001 -0.00000 1.93660 A46 1.93657 -0.00000 -0.00003 0.00001 -0.00001 1.93656 A47 1.91228 -0.00000 -0.00013 0.00007 -0.00006 1.91222 A48 1.91220 0.00000 0.00015 -0.00008 0.00008 1.91228 A49 1.92277 0.00000 0.00001 0.00000 0.00001 1.92277 D1 -2.09148 -0.00000 0.00379 0.00012 0.00391 -2.08757 D2 0.01758 -0.00000 0.00440 -0.00019 0.00421 0.02179 D3 2.12550 0.00000 0.00374 0.00017 0.00391 2.12941 D4 3.13878 0.00001 -0.00073 0.00028 -0.00046 3.13833 D5 -0.00331 0.00001 -0.00105 0.00062 -0.00043 -0.00373 D6 3.14100 -0.00000 -0.00040 0.00024 -0.00016 3.14084 D7 -0.00059 -0.00000 -0.00056 0.00031 -0.00025 -0.00084 D8 -0.00008 -0.00000 -0.00007 -0.00012 -0.00019 -0.00027 D9 3.14152 -0.00000 -0.00024 -0.00004 -0.00028 3.14124 D10 -3.14157 0.00000 -0.00010 0.00005 -0.00006 3.14156 D11 0.00040 0.00000 -0.00025 0.00004 -0.00021 0.00019 D12 0.00001 0.00000 0.00006 -0.00003 0.00003 0.00005 D13 -3.14119 0.00000 -0.00008 -0.00004 -0.00012 -3.14132 D14 3.14136 0.00000 0.00025 -0.00009 0.00016 3.14152 D15 -0.00004 0.00000 0.00032 -0.00017 0.00015 0.00011 D16 -0.00023 0.00000 0.00008 -0.00001 0.00007 -0.00016 D17 3.14156 0.00000 0.00014 -0.00009 0.00006 -3.14157 D18 0.00065 -0.00000 -0.00025 -0.00002 -0.00027 0.00038 D19 -3.14060 -0.00000 -0.00046 -0.00000 -0.00046 -3.14106 D20 -3.14133 -0.00000 -0.00010 -0.00001 -0.00011 -3.14144 D21 0.00060 -0.00000 -0.00031 0.00001 -0.00030 0.00030 D22 -0.00110 0.00000 0.00030 0.00011 0.00041 -0.00069 D23 3.14140 0.00000 0.00012 -0.00007 0.00005 3.14144 D24 3.14018 0.00000 0.00049 0.00009 0.00058 3.14076 D25 -0.00051 0.00000 0.00032 -0.00009 0.00022 -0.00028 D26 0.00063 -0.00000 0.00006 -0.00020 -0.00014 0.00049 D27 -3.14063 -0.00000 -0.00015 -0.00018 -0.00033 -3.14096 D28 0.00090 -0.00000 -0.00016 -0.00015 -0.00031 0.00059 D29 -3.14110 0.00000 0.00006 -0.00016 -0.00010 -3.14120 D30 -3.14148 0.00000 -0.00001 0.00001 0.00000 -3.14148 D31 -0.00029 0.00000 0.00021 -0.00000 0.00021 -0.00008 D32 -0.00674 0.00002 0.00238 0.00022 0.00259 -0.00415 D33 3.13570 0.00001 0.00221 0.00005 0.00226 3.13796 D34 -0.00023 -0.00000 -0.00003 0.00009 0.00007 -0.00016 D35 3.14116 -0.00000 -0.00009 0.00017 0.00008 3.14124 D36 -3.14137 -0.00000 -0.00028 0.00011 -0.00017 -3.14153 D37 0.00002 -0.00000 -0.00034 0.00019 -0.00015 -0.00013 D38 3.14023 0.00001 0.00096 0.00009 0.00105 3.14128 D39 -0.00179 0.00001 0.00119 0.00007 0.00127 -0.00052 D40 -3.14009 -0.00000 -0.00081 -0.00021 -0.00102 -3.14111 D41 -1.06893 -0.00001 -0.00083 -0.00021 -0.00104 -1.06997 D42 1.07200 -0.00001 -0.00083 -0.00021 -0.00104 1.07096 D43 -3.13534 -0.00000 -0.00238 -0.00008 -0.00246 -3.13780 D44 -1.06426 -0.00001 -0.00244 -0.00005 -0.00249 -1.06676 D45 1.07689 -0.00001 -0.00243 -0.00007 -0.00250 1.07439 D46 3.14075 0.00001 0.00049 -0.00009 0.00040 3.14116 D47 -1.07261 0.00000 0.00034 -0.00001 0.00032 -1.07229 D48 1.07105 0.00000 0.00033 -0.00001 0.00032 1.07137 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.007091 0.001800 NO RMS Displacement 0.001824 0.001200 NO Predicted change in Energy=-4.953043D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021010 0.002849 -0.001772 2 8 0 0.017249 -0.036452 1.447801 3 6 0 1.158210 -0.012027 2.074331 4 6 0 1.238375 -0.044233 3.463671 5 6 0 2.534281 -0.014364 4.053494 6 6 0 2.686409 -0.043612 5.425707 7 6 0 1.521017 -0.105209 6.258177 8 6 0 0.208746 -0.134857 5.653051 9 6 0 0.075755 -0.104874 4.283199 10 1 0 -0.899337 -0.126769 3.815362 11 8 0 -0.795184 -0.191827 6.540783 12 6 0 -2.138879 -0.225111 6.052029 13 1 0 -2.768845 -0.268829 6.939750 14 1 0 -2.369826 0.680663 5.479338 15 1 0 -2.308930 -1.114538 5.434170 16 8 0 1.490047 -0.139499 7.570931 17 6 0 2.626005 -0.127586 8.471787 18 1 0 2.170727 -0.170652 9.460249 19 1 0 3.257376 -0.998710 8.299143 20 1 0 3.198232 0.791648 8.349916 21 8 0 3.875561 -0.018248 6.071660 22 6 0 5.077743 0.043910 5.299782 23 1 0 5.890199 0.054403 6.025819 24 1 0 5.174579 -0.836102 4.653250 25 1 0 5.110772 0.960033 4.698609 26 1 0 3.405537 0.032044 3.411278 27 1 0 2.063749 0.034767 1.466703 28 1 0 -0.577363 0.897626 -0.284074 29 1 0 0.991372 0.029354 -0.412555 30 1 0 -0.549099 -0.892722 -0.331309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450611 0.000000 3 C 2.387674 1.301894 0.000000 4 C 3.687487 2.356892 1.392023 0.000000 5 C 4.793223 3.622923 2.410532 1.424133 0.000000 6 C 6.065460 4.790428 3.683491 2.438522 1.380929 7 C 6.447983 5.040412 4.200581 2.809425 2.428082 8 C 5.661163 4.210757 3.704565 2.421102 2.825104 9 C 4.287417 2.836826 2.461591 1.423724 2.470892 10 H 3.919027 2.540399 2.697750 2.168020 3.443701 11 O 6.591076 5.159715 4.878245 3.691310 4.159740 12 C 6.417620 5.087572 5.170908 4.258892 5.086942 13 H 7.470551 6.162614 6.257796 5.309556 6.043043 14 H 6.001578 4.739796 4.951861 4.196130 5.154256 15 H 6.002716 4.739674 4.952283 4.196641 5.154934 16 O 7.723301 6.298608 5.508083 4.116066 3.671300 17 C 8.878339 7.493349 6.564695 5.197470 4.420695 18 H 9.714096 8.297879 7.456685 6.069944 5.421218 19 H 8.980875 7.639715 6.642915 5.326273 4.417843 20 H 8.985345 7.644841 6.647598 5.330585 4.421508 21 O 7.215974 6.022206 4.833495 3.709047 2.423229 22 C 7.355641 6.360253 5.076357 4.256738 2.832990 23 H 8.442565 7.447016 6.165257 5.311666 3.893197 24 H 7.026181 6.124737 4.843671 4.187584 2.829511 25 H 7.024597 6.124109 4.842982 4.186774 2.829122 26 H 4.836423 3.916686 2.615310 2.169137 1.083366 27 H 2.550227 2.047826 1.091513 2.162259 2.629696 28 H 1.090803 2.055592 3.066229 4.269613 5.415584 29 H 1.092868 2.100993 2.492819 3.884784 4.725259 30 H 1.090651 2.054065 3.078576 4.279821 5.431873 6 7 8 9 10 6 C 0.000000 7 C 1.433506 0.000000 8 C 2.489744 1.445376 0.000000 9 C 2.850367 2.447309 1.376619 0.000000 10 H 3.931628 3.438884 2.145930 1.081737 0.000000 11 O 3.658805 2.334985 1.341340 2.421319 2.728187 12 C 4.869151 3.667657 2.382997 2.836868 2.559066 13 H 5.665937 4.346749 3.246474 3.895624 3.643767 14 H 5.108127 4.045101 2.710034 2.833493 2.362859 15 H 5.108852 4.045519 2.710420 2.833880 2.362875 16 O 2.458142 1.313567 2.306516 3.579190 4.451248 17 C 3.047836 2.474181 3.713283 4.903933 5.840405 18 H 4.069349 3.267977 4.283155 5.585256 6.425883 19 H 3.081372 2.824682 4.128219 5.200910 6.175989 20 H 3.083930 2.827151 4.131407 5.204979 6.180271 21 O 1.353507 2.363520 3.692473 4.200550 5.282263 22 C 2.396246 3.686605 4.885068 5.106414 6.161016 23 H 3.260984 4.378267 5.696813 6.072056 7.142601 24 H 2.723182 4.056909 5.113789 5.164266 6.172331 25 H 2.722776 4.056271 5.112690 5.163138 6.171116 26 H 2.140279 3.416883 3.908052 3.444771 4.326713 27 H 4.008436 4.824145 4.582064 3.450257 3.784464 28 H 6.643774 6.943337 6.077289 4.721393 4.237738 29 H 6.079784 6.693078 6.118091 4.786071 4.634051 30 H 6.658283 6.951754 6.079576 4.722799 4.231339 11 12 13 14 15 11 O 0.000000 12 C 1.430211 0.000000 13 H 2.015053 1.089411 0.000000 14 H 2.089833 1.096239 1.787052 0.000000 15 H 2.089836 1.096242 1.787041 1.796801 0.000000 16 O 2.507234 3.934907 4.307351 4.466099 4.466393 17 C 3.929051 5.344985 5.609946 5.879315 5.878331 18 H 4.161774 5.494692 5.546344 6.098280 6.096521 19 H 4.490672 5.896401 6.220612 6.514368 6.261409 20 H 4.493057 5.899055 6.222475 6.265446 6.516438 21 O 4.697453 6.018028 6.705557 6.312224 6.313174 22 C 6.007240 7.260708 8.022234 7.476896 7.478169 23 H 6.709707 8.033985 8.713139 8.301738 8.303143 24 H 6.294120 7.471048 8.285400 7.739576 7.529294 25 H 6.292909 7.469522 8.283790 7.526415 7.739307 26 H 5.243089 6.146564 7.117839 6.168663 6.169431 27 H 5.828476 6.225338 7.307556 6.014566 6.015149 28 H 6.914697 6.621561 7.638510 6.039612 6.304398 29 H 7.182591 7.187076 8.263445 6.814415 6.810629 30 H 6.912125 6.612119 7.627897 6.289213 6.032160 16 17 18 19 20 16 O 0.000000 17 C 1.449857 0.000000 18 H 2.008438 1.089124 0.000000 19 H 2.095707 1.089629 1.792946 0.000000 20 H 2.095651 1.089627 1.792939 1.792055 0.000000 21 O 2.820140 2.708127 3.796343 2.511003 2.511007 22 C 4.250097 4.012735 5.079987 3.660185 3.659917 23 H 4.667581 4.082994 5.067587 3.634392 3.632030 24 H 4.751199 4.645260 5.707293 4.122456 4.496761 25 H 4.750669 4.646919 5.709250 4.498399 4.125313 26 H 4.582711 5.122685 6.177046 4.997562 5.001012 27 H 6.133604 7.029487 7.996901 7.012493 7.017019 28 H 8.188462 9.379644 10.180622 9.590252 9.424019 29 H 8.000826 9.034831 9.945006 9.060097 9.068198 30 H 8.195782 9.389420 10.187907 9.433196 9.604336 21 22 23 24 25 21 O 0.000000 22 C 1.430001 0.000000 23 H 2.016469 1.089644 0.000000 24 H 2.090029 1.096267 1.785793 0.000000 25 H 2.089989 1.096258 1.785822 1.797840 0.000000 26 H 2.702052 2.522472 3.606920 2.329309 2.329423 27 H 4.948849 4.876140 5.952113 4.537594 4.537145 28 H 7.814264 7.993029 9.074974 7.776106 7.562136 29 H 7.096890 7.023492 8.090228 6.626509 6.630204 30 H 7.832007 8.015474 9.098059 7.590094 7.795313 26 27 28 29 30 26 H 0.000000 27 H 2.362578 0.000000 28 H 5.501669 3.284086 0.000000 29 H 4.522156 2.163708 1.797592 0.000000 30 H 5.522798 3.304551 1.791194 1.797185 0.000000 Stoichiometry C11H15O4(1+) Framework group C1[X(C11H15O4)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.960043 -0.753537 -0.000963 2 8 0 -3.620362 -0.197196 0.002462 3 6 0 -2.583577 -0.984599 0.001351 4 6 0 -1.281892 -0.491297 0.000678 5 6 0 -0.215546 -1.435258 0.000414 6 6 0 1.099791 -1.014719 -0.000294 7 6 0 1.385732 0.389980 -0.000289 8 6 0 0.298741 1.342640 -0.000418 9 6 0 -1.006650 0.905567 0.000155 10 1 0 -1.830961 1.606043 0.000391 11 8 0 0.700890 2.622276 -0.000884 12 6 0 -0.292601 3.651101 -0.001446 13 1 0 0.261783 4.588903 -0.002253 14 1 0 -0.918152 3.590929 -0.899669 15 1 0 -0.917776 3.592278 0.897131 16 8 0 2.572217 0.953637 -0.000750 17 6 0 3.857591 0.282905 0.003435 18 1 0 4.575140 1.102241 0.005419 19 1 0 3.965342 -0.326957 0.899956 20 1 0 3.970844 -0.327421 -0.892090 21 8 0 2.173940 -1.838238 -0.001178 22 6 0 1.958316 -3.251889 -0.002028 23 1 0 2.952252 -3.698446 -0.003100 24 1 0 1.415611 -3.566324 0.897084 25 1 0 1.414213 -3.564978 -0.900755 26 1 0 -0.447452 -2.493512 0.000562 27 1 0 -2.769933 -2.060086 0.001410 28 1 0 -5.452898 -0.398173 -0.906867 29 1 0 -4.922920 -1.845610 0.018004 30 1 0 -5.467750 -0.368091 0.884013 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7542685 0.4073425 0.2663090 Standard basis: 6-31G(d) (6D, 7F) There are 255 symmetry adapted cartesian basis functions of A symmetry. There are 255 symmetry adapted basis functions of A symmetry. 255 basis functions, 480 primitive gaussians, 255 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1016.0834281178 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 255 RedAO= T EigKep= 3.63D-04 NBF= 255 NBsUse= 255 1.00D-06 EigRej= -1.00D+00 NBFU= 255 Initial guess from the checkpoint file: "/scratch/webmo-13362/537551/Gau-24135.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000011 -0.000001 -0.000003 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -728.805006807 A.U. after 7 cycles NFock= 7 Conv=0.86D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004791 -0.000023681 0.000049923 2 8 0.000036335 0.000015017 -0.000029850 3 6 -0.000018635 -0.000003575 0.000019165 4 6 -0.000003181 0.000000223 0.000006011 5 6 0.000000763 0.000000426 0.000000391 6 6 -0.000000384 -0.000011434 -0.000000727 7 6 -0.000000306 0.000013701 -0.000000670 8 6 0.000001386 -0.000001009 0.000001335 9 6 0.000003587 -0.000000877 -0.000000971 10 1 -0.000000255 0.000001410 0.000000478 11 8 0.000001766 0.000006486 0.000000917 12 6 -0.000001340 -0.000004225 -0.000000945 13 1 0.000000513 -0.000000105 0.000000226 14 1 -0.000000310 0.000000596 0.000001089 15 1 0.000000952 0.000000705 -0.000000570 16 8 -0.000002419 -0.000023501 -0.000000253 17 6 0.000001287 0.000010838 0.000005233 18 1 -0.000000601 0.000001788 -0.000000105 19 1 -0.000002307 0.000000459 0.000002445 20 1 0.000000781 -0.000001261 -0.000000094 21 8 0.000000977 0.000003696 -0.000004484 22 6 0.000000747 -0.000007738 -0.000002987 23 1 -0.000000176 0.000001929 0.000000028 24 1 -0.000002556 0.000002115 0.000000487 25 1 0.000001746 0.000002092 -0.000000668 26 1 0.000000986 0.000001491 -0.000000387 27 1 -0.000002726 0.000002798 -0.000000289 28 1 -0.000015229 0.000029176 -0.000007441 29 1 0.000026209 0.000010027 -0.000022975 30 1 -0.000022820 -0.000027567 -0.000014313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049923 RMS 0.000011307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067932 RMS 0.000009349 Search for a local minimum. Step number 17 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 DE= -1.30D-07 DEPred=-4.95D-08 R= 2.62D+00 Trust test= 2.62D+00 RLast= 9.34D-03 DXMaxT set to 4.60D-01 ITU= 0 0 0 0 1 1 1 1 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00008 0.00280 0.01031 0.01285 0.01537 Eigenvalues --- 0.01637 0.01734 0.01829 0.01894 0.01969 Eigenvalues --- 0.02002 0.02029 0.02088 0.02117 0.02192 Eigenvalues --- 0.02249 0.02325 0.02652 0.02879 0.10067 Eigenvalues --- 0.10077 0.10124 0.10182 0.10667 0.10690 Eigenvalues --- 0.10789 0.10849 0.15573 0.15984 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16014 0.16022 0.16175 Eigenvalues --- 0.16864 0.17770 0.22308 0.23475 0.23496 Eigenvalues --- 0.24934 0.24994 0.25000 0.25000 0.25001 Eigenvalues --- 0.25007 0.25233 0.27325 0.30563 0.32068 Eigenvalues --- 0.34103 0.34106 0.34106 0.34288 0.34622 Eigenvalues --- 0.34797 0.34855 0.34884 0.34894 0.34918 Eigenvalues --- 0.35586 0.35785 0.36832 0.37572 0.38338 Eigenvalues --- 0.40656 0.40917 0.40953 0.41018 0.41347 Eigenvalues --- 0.46648 0.47032 0.49196 0.50691 0.54503 Eigenvalues --- 0.56955 0.58494 0.66648 0.70622 Eigenvalue 1 is 7.82D-05 Eigenvector: D2 D3 D1 D5 D4 1 0.58238 0.56378 0.56230 -0.09412 -0.08098 D32 D44 D33 D45 D43 1 0.04479 -0.04011 0.03997 -0.03995 -0.03989 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-8.24296079D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.16873 -1.62121 0.45249 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00142950 RMS(Int)= 0.00000179 Iteration 2 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74126 -0.00000 -0.00018 0.00005 -0.00013 2.74113 R2 2.06132 0.00003 0.00005 0.00000 0.00006 2.06138 R3 2.06522 0.00003 0.00015 -0.00006 0.00009 2.06531 R4 2.06103 0.00004 0.00019 -0.00007 0.00012 2.06116 R5 2.46022 -0.00001 0.00011 -0.00006 0.00005 2.46027 R6 2.63054 0.00001 -0.00006 0.00003 -0.00003 2.63052 R7 2.06266 -0.00000 -0.00001 0.00000 -0.00001 2.06265 R8 2.69122 -0.00000 0.00003 -0.00002 0.00001 2.69123 R9 2.69045 -0.00000 0.00003 -0.00002 0.00001 2.69045 R10 2.60958 0.00000 -0.00001 -0.00000 -0.00001 2.60957 R11 2.04727 0.00000 -0.00000 0.00001 0.00000 2.04727 R12 2.70893 0.00001 0.00001 0.00001 0.00002 2.70896 R13 2.55776 -0.00000 -0.00001 -0.00000 -0.00002 2.55774 R14 2.73136 -0.00000 0.00002 -0.00001 0.00001 2.73138 R15 2.48228 0.00001 -0.00003 0.00002 -0.00001 2.48227 R16 2.60143 0.00000 -0.00001 0.00000 -0.00001 2.60142 R17 2.53476 -0.00000 -0.00001 -0.00000 -0.00001 2.53475 R18 2.04419 0.00000 -0.00000 0.00001 0.00000 2.04419 R19 2.70271 0.00000 0.00002 -0.00001 0.00001 2.70272 R20 2.05869 -0.00000 -0.00000 0.00000 -0.00000 2.05869 R21 2.07159 0.00000 0.00000 0.00000 0.00000 2.07159 R22 2.07160 -0.00000 -0.00001 0.00000 -0.00001 2.07159 R23 2.73983 0.00000 0.00001 0.00001 0.00001 2.73985 R24 2.05815 0.00000 -0.00000 0.00000 -0.00000 2.05815 R25 2.05910 -0.00000 0.00001 -0.00001 -0.00000 2.05910 R26 2.05910 -0.00000 -0.00001 0.00000 -0.00001 2.05909 R27 2.70231 0.00000 0.00002 -0.00001 0.00001 2.70232 R28 2.05913 -0.00000 -0.00000 0.00000 -0.00000 2.05913 R29 2.07164 -0.00000 0.00001 -0.00001 -0.00000 2.07164 R30 2.07163 0.00000 -0.00001 0.00001 -0.00000 2.07162 A1 1.86951 -0.00001 -0.00014 -0.00002 -0.00016 1.86935 A2 1.93032 0.00002 0.00014 -0.00002 0.00012 1.93044 A3 1.86759 0.00001 0.00039 -0.00017 0.00023 1.86782 A4 1.93404 -0.00001 -0.00007 -0.00000 -0.00008 1.93396 A5 1.92668 -0.00000 -0.00013 0.00006 -0.00007 1.92661 A6 1.93358 0.00000 -0.00017 0.00014 -0.00003 1.93355 A7 2.09845 0.00007 -0.00014 0.00028 0.00013 2.09858 A8 2.12981 0.00001 -0.00002 0.00001 -0.00001 2.12980 A9 2.04876 -0.00000 -0.00007 0.00003 -0.00003 2.04872 A10 2.10462 -0.00000 0.00009 -0.00004 0.00005 2.10466 A11 2.05475 -0.00000 -0.00000 -0.00001 -0.00001 2.05474 A12 2.12760 0.00000 0.00001 0.00001 0.00002 2.12761 A13 2.10084 -0.00000 -0.00001 -0.00000 -0.00001 2.10083 A14 2.10755 0.00000 0.00002 -0.00000 0.00001 2.10756 A15 2.07966 -0.00000 -0.00002 0.00001 -0.00001 2.07965 A16 2.09597 -0.00000 0.00001 -0.00001 -0.00000 2.09597 A17 2.08106 0.00000 -0.00002 0.00002 -0.00000 2.08106 A18 2.17806 -0.00001 0.00005 -0.00007 -0.00003 2.17803 A19 2.02407 0.00001 -0.00003 0.00006 0.00003 2.02410 A20 2.08961 -0.00001 0.00002 -0.00003 -0.00001 2.08960 A21 2.21511 0.00002 -0.00003 0.00007 0.00004 2.21515 A22 1.97846 -0.00001 0.00001 -0.00004 -0.00003 1.97843 A23 2.09887 0.00000 -0.00001 0.00002 0.00001 2.09888 A24 1.98594 -0.00000 -0.00002 0.00002 -0.00000 1.98593 A25 2.19838 -0.00000 0.00003 -0.00003 -0.00000 2.19838 A26 2.08844 0.00000 0.00000 0.00000 0.00000 2.08844 A27 2.08061 -0.00000 -0.00002 0.00001 -0.00001 2.08060 A28 2.11414 -0.00000 0.00002 -0.00001 0.00000 2.11414 A29 2.06917 -0.00000 0.00001 -0.00003 -0.00002 2.06915 A30 1.83978 -0.00000 -0.00000 -0.00000 -0.00000 1.83977 A31 1.93609 0.00000 -0.00000 -0.00000 -0.00001 1.93609 A32 1.93609 -0.00000 -0.00001 0.00001 -0.00001 1.93609 A33 1.91456 -0.00000 -0.00001 0.00000 -0.00001 1.91455 A34 1.91454 0.00000 0.00003 -0.00000 0.00002 1.91456 A35 1.92118 0.00000 0.00001 -0.00000 0.00001 1.92118 A36 2.21714 0.00002 -0.00002 0.00008 0.00006 2.21720 A37 1.80912 -0.00000 0.00000 -0.00001 -0.00001 1.80910 A38 1.92727 0.00000 -0.00004 0.00001 -0.00003 1.92724 A39 1.92719 0.00000 0.00002 0.00001 0.00003 1.92722 A40 1.93307 -0.00000 -0.00001 -0.00000 -0.00001 1.93307 A41 1.93306 -0.00000 0.00002 -0.00001 0.00001 1.93307 A42 1.93097 0.00000 0.00000 0.00000 0.00001 1.93097 A43 2.07352 -0.00001 0.00003 -0.00006 -0.00003 2.07349 A44 1.84169 -0.00000 -0.00000 -0.00000 -0.00000 1.84169 A45 1.93660 -0.00000 -0.00000 -0.00002 -0.00002 1.93658 A46 1.93656 0.00000 -0.00001 0.00002 0.00001 1.93656 A47 1.91222 0.00000 -0.00004 0.00004 0.00000 1.91222 A48 1.91228 -0.00000 0.00005 -0.00004 0.00001 1.91229 A49 1.92277 0.00000 0.00001 -0.00000 0.00000 1.92278 D1 -2.08757 -0.00000 -0.00392 -0.00005 -0.00397 -2.09154 D2 0.02179 -0.00001 -0.00402 -0.00008 -0.00410 0.01770 D3 2.12941 0.00001 -0.00390 -0.00003 -0.00393 2.12548 D4 3.13833 0.00001 0.00067 0.00020 0.00087 3.13920 D5 -0.00373 0.00000 0.00101 -0.00020 0.00080 -0.00293 D6 3.14084 -0.00000 0.00020 -0.00022 -0.00002 3.14082 D7 -0.00084 -0.00000 0.00013 -0.00015 -0.00001 -0.00085 D8 -0.00027 -0.00000 -0.00015 0.00020 0.00005 -0.00022 D9 3.14124 0.00000 -0.00022 0.00027 0.00005 3.14129 D10 3.14156 0.00000 -0.00001 0.00001 0.00001 3.14156 D11 0.00019 0.00000 -0.00010 0.00003 -0.00007 0.00012 D12 0.00005 -0.00000 0.00006 -0.00006 -0.00000 0.00005 D13 -3.14132 0.00000 -0.00003 -0.00005 -0.00008 -3.14139 D14 3.14152 0.00000 0.00014 -0.00007 0.00007 3.14159 D15 0.00011 -0.00000 0.00013 -0.00013 -0.00001 0.00011 D16 -0.00016 0.00000 0.00007 0.00001 0.00008 -0.00008 D17 -3.14157 -0.00000 0.00006 -0.00006 0.00000 -3.14157 D18 0.00038 -0.00000 -0.00025 0.00006 -0.00018 0.00020 D19 -3.14106 0.00000 -0.00037 0.00014 -0.00022 -3.14129 D20 -3.14144 -0.00000 -0.00015 0.00005 -0.00011 -3.14155 D21 0.00030 -0.00000 -0.00028 0.00013 -0.00015 0.00015 D22 -0.00069 0.00000 0.00030 -0.00001 0.00029 -0.00040 D23 3.14144 0.00000 0.00001 0.00015 0.00016 -3.14158 D24 3.14076 0.00000 0.00041 -0.00008 0.00033 3.14109 D25 -0.00028 0.00000 0.00012 0.00008 0.00020 -0.00009 D26 0.00049 -0.00000 -0.00021 -0.00007 -0.00028 0.00021 D27 -3.14096 -0.00000 -0.00033 0.00000 -0.00032 -3.14128 D28 0.00059 -0.00000 -0.00018 -0.00004 -0.00022 0.00037 D29 -3.14120 -0.00000 -0.00006 -0.00001 -0.00007 -3.14127 D30 -3.14148 -0.00000 0.00008 -0.00018 -0.00010 -3.14158 D31 -0.00008 -0.00000 0.00020 -0.00015 0.00004 -0.00004 D32 -0.00415 0.00001 0.00161 0.00012 0.00173 -0.00242 D33 3.13796 0.00001 0.00133 0.00028 0.00160 3.13956 D34 -0.00016 -0.00000 -0.00001 0.00004 0.00004 -0.00012 D35 3.14124 0.00000 0.00000 0.00011 0.00011 3.14136 D36 -3.14153 -0.00000 -0.00014 0.00001 -0.00013 3.14152 D37 -0.00013 0.00000 -0.00013 0.00008 -0.00005 -0.00019 D38 3.14128 0.00000 0.00096 -0.00021 0.00076 -3.14115 D39 -0.00052 0.00000 0.00109 -0.00018 0.00092 0.00040 D40 -3.14111 -0.00000 -0.00090 0.00011 -0.00080 3.14127 D41 -1.06997 -0.00000 -0.00093 0.00011 -0.00082 -1.07079 D42 1.07096 -0.00000 -0.00093 0.00011 -0.00082 1.07014 D43 -3.13780 -0.00000 -0.00155 -0.00011 -0.00166 -3.13946 D44 -1.06676 -0.00000 -0.00157 -0.00012 -0.00169 -1.06845 D45 1.07439 -0.00000 -0.00158 -0.00010 -0.00168 1.07271 D46 3.14116 -0.00000 0.00036 -0.00003 0.00033 3.14149 D47 -1.07229 0.00000 0.00030 0.00002 0.00032 -1.07197 D48 1.07137 0.00000 0.00031 0.00001 0.00031 1.07168 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.007268 0.001800 NO RMS Displacement 0.001430 0.001200 NO Predicted change in Energy=-3.417577D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021121 0.003240 -0.001700 2 8 0 0.017290 -0.035363 1.447821 3 6 0 1.158281 -0.011235 2.074363 4 6 0 1.238429 -0.043830 3.463681 5 6 0 2.534342 -0.014294 4.053517 6 6 0 2.686478 -0.043941 5.425714 7 6 0 1.521066 -0.105389 6.258188 8 6 0 0.208792 -0.134838 5.653042 9 6 0 0.075803 -0.104548 4.283202 10 1 0 -0.899293 -0.126187 3.815360 11 8 0 -0.795148 -0.191769 6.540760 12 6 0 -2.138807 -0.225812 6.051944 13 1 0 -2.768772 -0.270184 6.939631 14 1 0 -2.370332 0.679975 5.479503 15 1 0 -2.308232 -1.115173 5.433825 16 8 0 1.490043 -0.139842 7.570933 17 6 0 2.625859 -0.126302 8.471958 18 1 0 2.170433 -0.168384 9.460395 19 1 0 3.257634 -0.997360 8.300467 20 1 0 3.197700 0.793034 8.349076 21 8 0 3.875658 -0.019159 6.071621 22 6 0 5.077824 0.042414 5.299659 23 1 0 5.890342 0.052163 6.025636 24 1 0 5.174007 -0.837496 4.652891 25 1 0 5.111411 0.958671 4.698724 26 1 0 3.405603 0.032107 3.411303 27 1 0 2.063798 0.035559 1.466717 28 1 0 -0.580595 0.896050 -0.284181 29 1 0 0.991150 0.033200 -0.412640 30 1 0 -0.546171 -0.894235 -0.331134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450544 0.000000 3 C 2.387727 1.301921 0.000000 4 C 3.687485 2.356893 1.392009 0.000000 5 C 4.793275 3.622933 2.410519 1.424138 0.000000 6 C 6.065489 4.790436 3.683478 2.438529 1.380924 7 C 6.447972 5.040425 4.200580 2.809438 2.428086 8 C 5.661099 4.210755 3.704558 2.421102 2.825101 9 C 4.287354 2.836829 2.461592 1.423727 2.470893 10 H 3.918914 2.540396 2.697757 2.168021 3.443702 11 O 6.590973 5.159704 4.878235 3.691305 4.159732 12 C 6.417450 5.087531 5.170878 4.258867 5.086922 13 H 7.470370 6.162570 6.257766 5.309532 6.043025 14 H 6.001696 4.739927 4.952157 4.196497 5.154733 15 H 6.002221 4.739438 4.951906 4.196194 5.154387 16 O 7.723267 6.298604 5.508074 4.116071 3.671313 17 C 8.878410 7.493424 6.564773 5.197557 4.420808 18 H 9.714093 8.297895 7.456716 6.069985 5.421301 19 H 8.982061 7.640944 6.644102 5.327373 4.418841 20 H 8.984434 7.643858 6.646660 5.329744 4.420820 21 O 7.215997 6.022191 4.833453 3.709034 2.423199 22 C 7.355623 6.360166 5.076242 4.256666 2.832911 23 H 8.442546 7.446932 6.165142 5.311603 3.893123 24 H 7.025768 6.124347 4.843302 4.187231 2.829266 25 H 7.024936 6.124259 4.843060 4.186924 2.829177 26 H 4.836514 3.916692 2.615290 2.169137 1.083369 27 H 2.550330 2.047824 1.091506 2.162268 2.629721 28 H 1.090833 2.055439 3.067505 4.270678 5.417304 29 H 1.092915 2.101052 2.493009 3.884964 4.725490 30 H 1.090717 2.054222 3.077541 4.278855 5.430379 6 7 8 9 10 6 C 0.000000 7 C 1.433518 0.000000 8 C 2.489753 1.445383 0.000000 9 C 2.850374 2.447316 1.376613 0.000000 10 H 3.931636 3.438892 2.145927 1.081738 0.000000 11 O 3.658811 2.334985 1.341335 2.421307 2.728177 12 C 4.869150 3.667658 2.382986 2.836838 2.559029 13 H 5.665941 4.346750 3.246463 3.895595 3.643729 14 H 5.108648 4.045507 2.710335 2.833759 2.362885 15 H 5.108301 4.045092 2.710078 2.833535 2.362760 16 O 2.458173 1.313563 2.306498 3.579174 4.451229 17 C 3.047960 2.474223 3.713297 4.903971 5.840428 18 H 4.069452 3.267992 4.283118 5.585237 6.425840 19 H 3.082114 2.825275 4.128951 5.201881 6.176987 20 H 3.083491 2.826672 4.130753 5.204154 6.179393 21 O 1.353498 2.363545 3.692491 4.200550 5.282264 22 C 2.396222 3.686618 4.885056 5.106368 6.160965 23 H 3.260964 4.378296 5.696824 6.072026 7.142568 24 H 2.723010 4.056716 5.113453 5.163871 6.171904 25 H 2.722874 4.056443 5.112941 5.163375 6.171371 26 H 2.140275 3.416890 3.908051 3.444771 4.326713 27 H 4.008455 4.824170 4.582074 3.450267 3.784468 28 H 6.645319 6.944239 6.077539 4.721552 4.237071 29 H 6.080006 6.693278 6.118237 4.786207 4.634131 30 H 6.656900 6.950893 6.079228 4.722558 4.231785 11 12 13 14 15 11 O 0.000000 12 C 1.430217 0.000000 13 H 2.015054 1.089410 0.000000 14 H 2.089835 1.096240 1.787045 0.000000 15 H 2.089834 1.096239 1.787053 1.796803 0.000000 16 O 2.507199 3.934879 4.307324 4.466394 4.466027 17 C 3.929007 5.344943 5.609882 5.879353 5.878212 18 H 4.161669 5.494578 5.546202 6.098013 6.096566 19 H 4.491167 5.896840 6.220790 6.515005 6.261819 20 H 4.492514 5.898574 6.222199 6.264999 6.515768 21 O 4.697479 6.018046 6.705588 6.312826 6.312569 22 C 6.007243 7.260692 8.022238 7.477557 7.477422 23 H 6.709741 8.034003 8.713183 8.302478 8.302381 24 H 6.293793 7.470527 8.284852 7.739707 7.528006 25 H 6.293175 7.469931 8.284265 7.527534 7.739013 26 H 5.243084 6.146543 7.117822 6.169166 6.168854 27 H 5.828478 6.225312 7.307531 6.014918 6.014714 28 H 6.914420 6.620656 7.637519 6.039032 6.302805 29 H 7.182705 7.187111 8.263472 6.814340 6.810716 30 H 6.912190 6.612636 7.628461 6.290405 6.032282 16 17 18 19 20 16 O 0.000000 17 C 1.449865 0.000000 18 H 2.008435 1.089124 0.000000 19 H 2.095694 1.089629 1.792941 0.000000 20 H 2.095676 1.089624 1.792940 1.792056 0.000000 21 O 2.820223 2.708339 3.796558 2.511292 2.511192 22 C 4.250185 4.012989 5.080264 3.660474 3.660223 23 H 4.667702 4.083282 5.067932 3.634214 3.632847 24 H 4.751135 4.645873 5.708000 4.123452 4.497355 25 H 4.750855 4.646766 5.709038 4.498344 4.124899 26 H 4.582734 5.122824 6.177164 4.998562 5.000383 27 H 6.133629 7.029617 7.996990 7.013722 7.016150 28 H 8.189226 9.380646 10.181254 9.592350 9.424397 29 H 8.001017 9.035143 9.945259 9.061856 9.067187 30 H 8.194994 9.388606 10.187288 9.433138 9.602577 21 22 23 24 25 21 O 0.000000 22 C 1.430007 0.000000 23 H 2.016471 1.089644 0.000000 24 H 2.090020 1.096267 1.785793 0.000000 25 H 2.089996 1.096256 1.785829 1.797841 0.000000 26 H 2.702012 2.522364 3.606808 2.329164 2.329325 27 H 4.948834 4.876048 5.952012 4.537326 4.537174 28 H 7.816138 7.995353 9.077388 7.777873 7.565197 29 H 7.097095 7.023628 8.090355 6.626764 6.630166 30 H 7.830299 8.013268 9.095762 7.587105 7.793649 26 27 28 29 30 26 H 0.000000 27 H 2.362597 0.000000 28 H 5.503887 3.286169 0.000000 29 H 4.522403 2.163923 1.797609 0.000000 30 H 5.520911 3.302836 1.791231 1.797258 0.000000 Stoichiometry C11H15O4(1+) Framework group C1[X(C11H15O4)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.960043 -0.753367 -0.000890 2 8 0 -3.620351 -0.197225 0.001749 3 6 0 -2.583544 -0.984644 0.000770 4 6 0 -1.281880 -0.491329 0.000389 5 6 0 -0.215523 -1.435284 0.000277 6 6 0 1.099811 -1.014751 -0.000135 7 6 0 1.385755 0.389959 -0.000202 8 6 0 0.298750 1.342614 -0.000346 9 6 0 -1.006635 0.905539 0.000021 10 1 0 -1.830951 1.606011 0.000139 11 8 0 0.700889 2.622247 -0.000794 12 6 0 -0.292630 3.651053 -0.000415 13 1 0 0.261736 4.588866 -0.000553 14 1 0 -0.918281 3.591583 -0.898617 15 1 0 -0.917696 3.591486 0.898186 16 8 0 2.572216 0.953659 -0.000581 17 6 0 3.857667 0.283049 0.001786 18 1 0 4.575128 1.102463 0.002773 19 1 0 3.966722 -0.326784 0.898169 20 1 0 3.969741 -0.327273 -0.893885 21 8 0 2.173928 -1.838298 -0.000609 22 6 0 1.958216 -3.251942 -0.000958 23 1 0 2.952127 -3.698556 -0.001419 24 1 0 1.415118 -3.565947 0.898068 25 1 0 1.414464 -3.565377 -0.899773 26 1 0 -0.447432 -2.493540 0.000374 27 1 0 -2.769933 -2.060119 0.000765 28 1 0 -5.454405 -0.395075 -0.904853 29 1 0 -4.923148 -1.845550 0.014539 30 1 0 -5.466307 -0.370637 0.886172 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7542680 0.4073419 0.2663086 Standard basis: 6-31G(d) (6D, 7F) There are 255 symmetry adapted cartesian basis functions of A symmetry. There are 255 symmetry adapted basis functions of A symmetry. 255 basis functions, 480 primitive gaussians, 255 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1016.0812856791 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 255 RedAO= T EigKep= 3.63D-04 NBF= 255 NBsUse= 255 1.00D-06 EigRej= -1.00D+00 NBFU= 255 Initial guess from the checkpoint file: "/scratch/webmo-13362/537551/Gau-24135.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000014 -0.000006 0.000002 Ang= -0.00 deg. 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. SCF Done: E(RB3LYP) = -728.805006878 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009080 -0.000017025 -0.000009812 2 8 0.000048774 0.000012436 0.000010446 3 6 -0.000043743 -0.000020901 -0.000011433 4 6 0.000000779 0.000004827 0.000016379 5 6 -0.000003640 0.000002546 -0.000007677 6 6 -0.000008761 -0.000006334 0.000004946 7 6 0.000001162 0.000018523 -0.000006156 8 6 0.000007762 0.000005492 0.000002922 9 6 0.000003453 -0.000005626 -0.000008000 10 1 0.000000752 0.000003460 0.000000964 11 8 -0.000003822 -0.000010040 0.000000386 12 6 0.000001248 0.000004189 0.000002067 13 1 -0.000000224 0.000000376 0.000000090 14 1 -0.000000159 -0.000000298 -0.000000356 15 1 -0.000000539 -0.000000531 0.000000724 16 8 0.000000703 -0.000015118 0.000004487 17 6 -0.000000679 0.000002328 -0.000003913 18 1 0.000000456 0.000001339 0.000000010 19 1 0.000000098 0.000000255 0.000000413 20 1 0.000001257 0.000001588 -0.000002012 21 8 0.000005056 0.000000414 0.000004479 22 6 -0.000000194 -0.000010072 0.000002499 23 1 0.000000205 0.000003429 -0.000000322 24 1 -0.000001241 0.000002510 0.000000685 25 1 0.000002144 0.000002829 -0.000000755 26 1 -0.000001256 0.000000285 0.000000845 27 1 0.000002044 0.000005305 -0.000001169 28 1 0.000000008 0.000006951 0.000000109 29 1 0.000004027 0.000009681 -0.000002476 30 1 -0.000006591 -0.000002819 0.000001627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048774 RMS 0.000009171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036222 RMS 0.000005803 Search for a local minimum. Step number 18 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 DE= -7.02D-08 DEPred=-3.42D-08 R= 2.05D+00 Trust test= 2.05D+00 RLast= 8.24D-03 DXMaxT set to 4.60D-01 ITU= 0 0 0 0 0 1 1 1 1 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00008 0.00183 0.01083 0.01284 0.01536 Eigenvalues --- 0.01626 0.01718 0.01816 0.01904 0.01970 Eigenvalues --- 0.02020 0.02045 0.02088 0.02119 0.02203 Eigenvalues --- 0.02253 0.02339 0.02671 0.03107 0.10067 Eigenvalues --- 0.10077 0.10126 0.10431 0.10690 0.10691 Eigenvalues --- 0.10789 0.10880 0.15480 0.15985 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16004 0.16019 0.16022 0.16136 Eigenvalues --- 0.16839 0.17807 0.22200 0.23467 0.23498 Eigenvalues --- 0.23871 0.24999 0.25000 0.25001 0.25003 Eigenvalues --- 0.25006 0.25216 0.25394 0.30565 0.31944 Eigenvalues --- 0.34103 0.34106 0.34106 0.34239 0.34652 Eigenvalues --- 0.34799 0.34855 0.34883 0.34884 0.34918 Eigenvalues --- 0.35586 0.35786 0.36838 0.37608 0.38359 Eigenvalues --- 0.40911 0.40948 0.40975 0.41126 0.41915 Eigenvalues --- 0.43331 0.46779 0.48296 0.49574 0.53691 Eigenvalues --- 0.56889 0.58163 0.67427 0.73691 Eigenvalue 1 is 7.99D-05 Eigenvector: D2 D3 D1 D5 D4 1 0.58483 0.56479 0.56418 -0.09414 -0.08384 A3 A1 D32 D6 D7 1 -0.02658 0.02382 0.02229 -0.02104 -0.01989 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-4.77741322D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.29847 -2.00000 0.70153 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00309485 RMS(Int)= 0.00001429 Iteration 2 RMS(Cart)= 0.00001493 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74113 0.00001 -0.00003 0.00002 -0.00001 2.74112 R2 2.06138 0.00001 0.00005 -0.00008 -0.00003 2.06134 R3 2.06531 0.00001 0.00007 -0.00001 0.00006 2.06537 R4 2.06116 0.00000 0.00012 0.00000 0.00013 2.06128 R5 2.46027 -0.00003 -0.00002 -0.00001 -0.00003 2.46024 R6 2.63052 0.00001 0.00001 0.00000 0.00001 2.63053 R7 2.06265 0.00000 -0.00001 0.00001 0.00001 2.06265 R8 2.69123 -0.00000 -0.00001 0.00001 0.00000 2.69124 R9 2.69045 -0.00000 -0.00001 0.00001 -0.00000 2.69045 R10 2.60957 0.00001 -0.00000 0.00001 0.00001 2.60957 R11 2.04727 -0.00000 0.00001 -0.00001 -0.00000 2.04727 R12 2.70896 -0.00001 0.00002 -0.00003 -0.00001 2.70895 R13 2.55774 0.00001 -0.00001 0.00002 0.00001 2.55775 R14 2.73138 -0.00000 0.00000 -0.00001 -0.00000 2.73137 R15 2.48227 -0.00000 0.00001 -0.00002 -0.00001 2.48226 R16 2.60142 0.00000 -0.00000 0.00001 0.00000 2.60143 R17 2.53475 0.00000 -0.00001 0.00001 0.00001 2.53476 R18 2.04419 -0.00000 0.00000 -0.00001 -0.00000 2.04419 R19 2.70272 -0.00000 0.00000 0.00000 0.00001 2.70272 R20 2.05869 0.00000 -0.00000 0.00000 -0.00000 2.05869 R21 2.07159 0.00000 0.00000 0.00000 0.00000 2.07159 R22 2.07159 0.00000 -0.00000 -0.00000 -0.00000 2.07159 R23 2.73985 -0.00000 0.00001 -0.00001 0.00000 2.73985 R24 2.05815 -0.00000 0.00000 -0.00000 -0.00000 2.05814 R25 2.05910 -0.00000 -0.00001 0.00001 -0.00000 2.05910 R26 2.05909 0.00000 -0.00000 0.00000 0.00000 2.05909 R27 2.70232 -0.00000 0.00000 0.00000 0.00001 2.70233 R28 2.05913 0.00000 -0.00000 -0.00000 -0.00000 2.05913 R29 2.07164 -0.00000 -0.00001 0.00000 -0.00001 2.07164 R30 2.07162 0.00000 0.00001 -0.00000 0.00001 2.07163 A1 1.86935 -0.00001 -0.00040 -0.00013 -0.00053 1.86883 A2 1.93044 0.00000 0.00009 -0.00007 0.00002 1.93046 A3 1.86782 -0.00000 0.00029 0.00025 0.00055 1.86836 A4 1.93396 -0.00001 -0.00015 -0.00002 -0.00017 1.93380 A5 1.92661 0.00000 -0.00001 -0.00001 -0.00002 1.92659 A6 1.93355 0.00001 0.00016 -0.00002 0.00014 1.93369 A7 2.09858 0.00004 0.00033 -0.00028 0.00005 2.09863 A8 2.12980 0.00001 0.00001 0.00001 0.00002 2.12982 A9 2.04872 -0.00000 -0.00001 -0.00002 -0.00003 2.04870 A10 2.10466 -0.00000 -0.00000 0.00001 0.00001 2.10467 A11 2.05474 -0.00000 -0.00001 0.00001 -0.00000 2.05474 A12 2.12761 0.00000 0.00002 -0.00001 0.00001 2.12762 A13 2.10083 -0.00000 -0.00001 0.00000 -0.00000 2.10083 A14 2.10756 -0.00000 0.00001 -0.00000 0.00000 2.10756 A15 2.07965 0.00000 0.00000 -0.00001 -0.00001 2.07964 A16 2.09597 0.00000 -0.00001 0.00001 0.00000 2.09598 A17 2.08106 -0.00000 0.00001 -0.00001 -0.00001 2.08105 A18 2.17803 0.00001 -0.00006 0.00009 0.00003 2.17806 A19 2.02410 -0.00001 0.00005 -0.00007 -0.00003 2.02407 A20 2.08960 0.00000 -0.00003 0.00003 0.00001 2.08961 A21 2.21515 -0.00001 0.00006 -0.00008 -0.00002 2.21513 A22 1.97843 0.00001 -0.00004 0.00005 0.00001 1.97844 A23 2.09888 -0.00000 0.00002 -0.00002 -0.00000 2.09887 A24 1.98593 -0.00000 0.00001 -0.00002 -0.00001 1.98592 A25 2.19838 0.00000 -0.00002 0.00004 0.00002 2.19839 A26 2.08844 -0.00000 0.00000 -0.00000 0.00000 2.08844 A27 2.08060 0.00000 0.00000 -0.00001 -0.00000 2.08060 A28 2.11414 -0.00000 -0.00001 0.00001 0.00000 2.11415 A29 2.06915 0.00000 -0.00002 0.00004 0.00002 2.06917 A30 1.83977 0.00000 -0.00000 0.00000 -0.00000 1.83977 A31 1.93609 0.00000 -0.00001 0.00001 0.00000 1.93609 A32 1.93609 0.00000 -0.00000 -0.00000 -0.00000 1.93608 A33 1.91455 -0.00000 -0.00000 -0.00001 -0.00001 1.91454 A34 1.91456 -0.00000 0.00001 -0.00000 0.00001 1.91457 A35 1.92118 -0.00000 0.00000 0.00000 0.00000 1.92119 A36 2.21720 -0.00001 0.00008 -0.00011 -0.00003 2.21717 A37 1.80910 0.00000 -0.00001 0.00002 0.00000 1.80911 A38 1.92724 0.00000 -0.00000 -0.00001 -0.00001 1.92723 A39 1.92722 -0.00000 0.00001 -0.00002 -0.00000 1.92722 A40 1.93307 0.00000 -0.00000 0.00001 0.00001 1.93307 A41 1.93307 0.00000 -0.00001 0.00001 0.00001 1.93308 A42 1.93097 -0.00000 0.00001 -0.00001 0.00000 1.93097 A43 2.07349 0.00001 -0.00005 0.00008 0.00003 2.07352 A44 1.84169 0.00000 -0.00000 0.00000 -0.00000 1.84169 A45 1.93658 -0.00000 -0.00002 0.00002 -0.00000 1.93658 A46 1.93656 0.00000 0.00002 -0.00001 0.00000 1.93657 A47 1.91222 0.00000 0.00005 -0.00003 0.00002 1.91224 A48 1.91229 -0.00000 -0.00004 0.00001 -0.00002 1.91226 A49 1.92278 -0.00000 0.00000 0.00000 0.00000 1.92278 D1 -2.09154 0.00000 -0.00790 -0.00329 -0.01120 -2.10274 D2 0.01770 -0.00001 -0.00827 -0.00344 -0.01171 0.00598 D3 2.12548 0.00000 -0.00784 -0.00335 -0.01119 2.11429 D4 3.13920 -0.00000 0.00145 -0.00009 0.00136 3.14055 D5 -0.00293 0.00000 0.00134 0.00060 0.00194 -0.00099 D6 3.14082 0.00000 0.00008 0.00052 0.00060 3.14142 D7 -0.00085 0.00001 0.00016 0.00047 0.00062 -0.00023 D8 -0.00022 -0.00000 0.00020 -0.00020 -0.00000 -0.00022 D9 3.14129 -0.00000 0.00027 -0.00025 0.00002 3.14131 D10 3.14156 0.00000 0.00005 -0.00002 0.00003 3.14159 D11 0.00012 0.00000 0.00006 -0.00013 -0.00007 0.00005 D12 0.00005 0.00000 -0.00003 0.00003 0.00001 0.00005 D13 -3.14139 -0.00000 -0.00001 -0.00008 -0.00009 -3.14148 D14 3.14159 -0.00000 -0.00002 0.00003 0.00001 -3.14159 D15 0.00011 -0.00000 -0.00011 0.00004 -0.00008 0.00003 D16 -0.00008 -0.00000 0.00005 -0.00002 0.00003 -0.00006 D17 -3.14157 -0.00000 -0.00004 -0.00002 -0.00005 3.14156 D18 0.00020 -0.00000 -0.00005 -0.00012 -0.00017 0.00003 D19 -3.14129 -0.00000 0.00003 -0.00029 -0.00025 -3.14154 D20 -3.14155 -0.00000 -0.00006 -0.00001 -0.00007 3.14156 D21 0.00015 -0.00000 0.00002 -0.00018 -0.00016 -0.00001 D22 -0.00040 0.00000 0.00009 0.00021 0.00030 -0.00010 D23 -3.14158 -0.00000 0.00017 -0.00022 -0.00004 3.14156 D24 3.14109 0.00000 0.00002 0.00036 0.00038 3.14147 D25 -0.00009 -0.00000 0.00010 -0.00007 0.00003 -0.00006 D26 0.00021 -0.00000 -0.00027 -0.00003 -0.00029 -0.00009 D27 -3.14128 -0.00000 -0.00019 -0.00018 -0.00037 3.14153 D28 0.00037 -0.00000 -0.00007 -0.00020 -0.00027 0.00010 D29 -3.14127 -0.00000 -0.00002 -0.00018 -0.00020 -3.14147 D30 -3.14158 0.00000 -0.00014 0.00017 0.00003 -3.14155 D31 -0.00004 0.00000 -0.00009 0.00019 0.00010 0.00006 D32 -0.00242 0.00001 0.00042 0.00111 0.00153 -0.00089 D33 3.13956 0.00000 0.00050 0.00071 0.00121 3.14077 D34 -0.00012 0.00000 -0.00000 0.00011 0.00011 -0.00002 D35 3.14136 0.00000 0.00009 0.00010 0.00019 3.14155 D36 3.14152 0.00000 -0.00005 0.00008 0.00003 3.14155 D37 -0.00019 0.00000 0.00004 0.00007 0.00011 -0.00007 D38 -3.14115 -0.00000 0.00025 0.00010 0.00035 -3.14080 D39 0.00040 -0.00000 0.00030 0.00012 0.00042 0.00082 D40 3.14127 0.00000 -0.00032 -0.00012 -0.00044 3.14083 D41 -1.07079 0.00000 -0.00033 -0.00012 -0.00045 -1.07124 D42 1.07014 0.00000 -0.00033 -0.00011 -0.00045 1.06969 D43 -3.13946 -0.00000 -0.00044 -0.00093 -0.00137 -3.14083 D44 -1.06845 -0.00000 -0.00044 -0.00092 -0.00136 -1.06981 D45 1.07271 -0.00000 -0.00043 -0.00094 -0.00137 1.07134 D46 3.14149 -0.00000 0.00015 0.00005 0.00020 -3.14150 D47 -1.07197 0.00000 0.00019 0.00003 0.00022 -1.07175 D48 1.07168 0.00000 0.00018 0.00004 0.00023 1.07191 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.019403 0.001800 NO RMS Displacement 0.003095 0.001200 NO Predicted change in Energy=-1.701633D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021133 0.003443 -0.001733 2 8 0 0.017252 -0.033695 1.447820 3 6 0 1.158248 -0.010582 2.074358 4 6 0 1.238397 -0.043439 3.463676 5 6 0 2.534325 -0.014280 4.053506 6 6 0 2.686472 -0.044230 5.425699 7 6 0 1.521049 -0.105396 6.258171 8 6 0 0.208768 -0.134627 5.653035 9 6 0 0.075772 -0.104079 4.283199 10 1 0 -0.899333 -0.125378 3.815363 11 8 0 -0.795160 -0.191552 6.540770 12 6 0 -2.138832 -0.225825 6.051997 13 1 0 -2.768749 -0.270607 6.939698 14 1 0 -2.370629 0.680058 5.479817 15 1 0 -2.308036 -1.115062 5.433641 16 8 0 1.490056 -0.140120 7.570904 17 6 0 2.625875 -0.125449 8.471910 18 1 0 2.170469 -0.166783 9.460386 19 1 0 3.257895 -0.996479 8.301181 20 1 0 3.197451 0.793942 8.348197 21 8 0 3.875657 -0.020098 6.071630 22 6 0 5.077901 0.040694 5.299721 23 1 0 5.890395 0.049816 6.025732 24 1 0 5.173478 -0.839217 4.652872 25 1 0 5.112172 0.956991 4.698879 26 1 0 3.405586 0.031984 3.411286 27 1 0 2.063770 0.036129 1.466706 28 1 0 -0.589253 0.890670 -0.284479 29 1 0 0.990916 0.043468 -0.412443 30 1 0 -0.537308 -0.899225 -0.331220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450537 0.000000 3 C 2.387738 1.301904 0.000000 4 C 3.687503 2.356897 1.392015 0.000000 5 C 4.793291 3.622931 2.410524 1.424141 0.000000 6 C 6.065510 4.790445 3.683488 2.438535 1.380927 7 C 6.447989 5.040439 4.200583 2.809436 2.428080 8 C 5.661123 4.210784 3.704568 2.421104 2.825099 9 C 4.287376 2.836856 2.461600 1.423725 2.470891 10 H 3.918935 2.540432 2.697761 2.168015 3.443698 11 O 6.591016 5.159755 4.878257 3.691314 4.159732 12 C 6.417543 5.087638 5.170945 4.258914 5.086955 13 H 7.470473 6.162683 6.257831 5.309572 6.043045 14 H 6.002111 4.740087 4.952485 4.196826 5.155099 15 H 6.002022 4.739524 4.951745 4.195989 5.154120 16 O 7.723285 6.298621 5.508075 4.116066 3.671296 17 C 8.878394 7.493408 6.564738 5.197521 4.420750 18 H 9.714103 8.297908 7.456702 6.069968 5.421255 19 H 8.982775 7.641811 6.644835 5.328049 4.419390 20 H 8.983624 7.642895 6.645800 5.328944 4.420105 21 O 7.216042 6.022217 4.833486 3.709058 2.423227 22 C 7.355742 6.360254 5.076344 4.256751 2.832994 23 H 8.442669 7.447017 6.165243 5.311677 3.893198 24 H 7.025625 6.124368 4.843288 4.187160 2.829292 25 H 7.025370 6.124463 4.843327 4.187208 2.829341 26 H 4.836519 3.916672 2.615285 2.169133 1.083366 27 H 2.550334 2.047796 1.091510 2.162281 2.629733 28 H 1.090815 2.055033 3.070852 4.273351 5.421604 29 H 1.092945 2.101084 2.493010 3.884983 4.725478 30 H 1.090783 2.054669 3.074313 4.276299 5.426221 6 7 8 9 10 6 C 0.000000 7 C 1.433513 0.000000 8 C 2.489753 1.445381 0.000000 9 C 2.850376 2.447313 1.376616 0.000000 10 H 3.931636 3.438889 2.145929 1.081736 0.000000 11 O 3.658804 2.334976 1.341338 2.421322 2.728200 12 C 4.869167 3.667662 2.383006 2.836889 2.559097 13 H 5.665940 4.346740 3.246475 3.895641 3.643800 14 H 5.108992 4.045731 2.710537 2.834016 2.363017 15 H 5.108018 4.044894 2.709924 2.833398 2.362783 16 O 2.458152 1.313558 2.306502 3.579176 4.451234 17 C 3.047896 2.474203 3.713293 4.903955 5.840421 18 H 4.069396 3.267981 4.283133 5.585245 6.425861 19 H 3.082483 2.825695 4.129484 5.202544 6.177695 20 H 3.082957 2.826188 4.130177 5.203415 6.178622 21 O 1.353503 2.363525 3.692481 4.200555 5.282268 22 C 2.396250 3.686619 4.885081 5.106424 6.161024 23 H 3.260983 4.378276 5.696824 6.072063 7.142607 24 H 2.722952 4.056564 5.113229 5.163690 6.171711 25 H 2.723001 4.056626 5.113258 5.163718 6.171735 26 H 2.140278 3.416885 3.908048 3.444765 4.326704 27 H 4.008471 4.824179 4.582089 3.450279 3.784476 28 H 6.649101 6.946351 6.078005 4.721808 4.235234 29 H 6.080008 6.693301 6.118292 4.786263 4.634209 30 H 6.653261 6.948890 6.078861 4.722392 4.233681 11 12 13 14 15 11 O 0.000000 12 C 1.430220 0.000000 13 H 2.015055 1.089410 0.000000 14 H 2.089839 1.096240 1.787040 0.000000 15 H 2.089833 1.096238 1.787056 1.796804 0.000000 16 O 2.507196 3.934876 4.307304 4.466567 4.465860 17 C 3.929014 5.344950 5.609876 5.879329 5.878256 18 H 4.161698 5.494605 5.546217 6.097839 6.096796 19 H 4.491571 5.897236 6.221009 6.515455 6.262303 20 H 4.492097 5.898167 6.221951 6.264510 6.515314 21 O 4.697448 6.018039 6.705552 6.313205 6.312213 22 C 6.007244 7.260729 8.022241 7.478089 7.477016 23 H 6.709707 8.034000 8.713138 8.302997 8.301915 24 H 6.293510 7.470186 8.284435 7.739870 7.527200 25 H 6.293511 7.470411 8.284756 7.528537 7.739042 26 H 5.243081 6.146576 7.117841 6.169561 6.168558 27 H 5.828503 6.225382 7.307597 6.015281 6.014524 28 H 6.913583 6.618058 7.634625 6.036951 6.298736 29 H 7.182790 7.187268 8.263637 6.813514 6.811899 30 H 6.913143 6.615422 7.631562 6.294709 6.034541 16 17 18 19 20 16 O 0.000000 17 C 1.449866 0.000000 18 H 2.008437 1.089123 0.000000 19 H 2.095688 1.089628 1.792944 0.000000 20 H 2.095675 1.089626 1.792945 1.792057 0.000000 21 O 2.820163 2.708209 3.796427 2.511144 2.511052 22 C 4.250129 4.012831 5.080093 3.660179 3.660147 23 H 4.667614 4.083087 5.067704 3.633519 3.633114 24 H 4.750920 4.645944 5.708102 4.123633 4.497479 25 H 4.750990 4.646409 5.708629 4.497885 4.124350 26 H 4.582717 5.122757 6.177106 4.999062 4.999699 27 H 6.133632 7.029576 7.996967 7.014432 7.015299 28 H 8.191037 9.383171 10.183157 9.595595 9.427172 29 H 8.001041 9.035117 9.945266 9.063549 9.065363 30 H 8.193290 9.386136 10.185484 9.430343 9.599350 21 22 23 24 25 21 O 0.000000 22 C 1.430010 0.000000 23 H 2.016473 1.089643 0.000000 24 H 2.090016 1.096262 1.785803 0.000000 25 H 2.090004 1.096260 1.785816 1.797842 0.000000 26 H 2.702056 2.522479 3.606927 2.329371 2.329371 27 H 4.948880 4.876167 5.952139 4.537418 4.537364 28 H 7.820808 8.001398 9.083592 7.783252 7.572615 29 H 7.097110 7.023693 8.090428 6.627999 6.629093 30 H 7.825830 8.007591 9.089933 7.580096 7.788713 26 27 28 29 30 26 H 0.000000 27 H 2.362600 0.000000 28 H 5.509515 3.291720 0.000000 29 H 4.522352 2.163855 1.797516 0.000000 30 H 5.515425 3.297429 1.791259 1.797425 0.000000 Stoichiometry C11H15O4(1+) Framework group C1[X(C11H15O4)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.960070 -0.753411 -0.000472 2 8 0 -3.620376 -0.197286 0.000619 3 6 0 -2.583557 -0.984662 0.000370 4 6 0 -1.281893 -0.491329 0.000160 5 6 0 -0.215525 -1.435277 0.000108 6 6 0 1.099808 -1.014735 -0.000105 7 6 0 1.385735 0.389973 -0.000240 8 6 0 0.298728 1.342623 -0.000279 9 6 0 -1.006656 0.905538 -0.000071 10 1 0 -1.830977 1.606001 -0.000053 11 8 0 0.700881 2.622256 -0.000558 12 6 0 -0.292609 3.651094 0.000371 13 1 0 0.261788 4.588888 0.000737 14 1 0 -0.918256 3.592133 -0.897867 15 1 0 -0.917679 3.591057 0.898937 16 8 0 2.572196 0.953661 -0.000408 17 6 0 3.857625 0.283001 0.000532 18 1 0 4.575119 1.102386 0.000820 19 1 0 3.967603 -0.326909 0.896749 20 1 0 3.968713 -0.327257 -0.895308 21 8 0 2.173962 -1.838243 -0.000227 22 6 0 1.958346 -3.251905 -0.000020 23 1 0 2.952287 -3.698451 -0.000074 24 1 0 1.415053 -3.565556 0.899006 25 1 0 1.414835 -3.565769 -0.898837 26 1 0 -0.447432 -2.493531 0.000184 27 1 0 -2.769941 -2.060141 0.000279 28 1 0 -5.458270 -0.386943 -0.899012 29 1 0 -4.923142 -1.845720 0.004686 30 1 0 -5.462597 -0.378749 0.892223 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7542683 0.4073380 0.2663070 Standard basis: 6-31G(d) (6D, 7F) There are 255 symmetry adapted cartesian basis functions of A symmetry. There are 255 symmetry adapted basis functions of A symmetry. 255 basis functions, 480 primitive gaussians, 255 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1016.0804202157 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 255 RedAO= T EigKep= 3.63D-04 NBF= 255 NBsUse= 255 1.00D-06 EigRej= -1.00D+00 NBFU= 255 Initial guess from the checkpoint file: "/scratch/webmo-13362/537551/Gau-24135.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000038 -0.000011 -0.000004 Ang= -0.00 deg. 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. SCF Done: E(RB3LYP) = -728.805006918 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006579 -0.000005355 -0.000028873 2 8 0.000032301 -0.000002796 0.000007142 3 6 -0.000028879 0.000014923 -0.000008215 4 6 0.000003195 -0.000002634 0.000014012 5 6 -0.000001283 0.000000131 -0.000005217 6 6 -0.000006412 -0.000001936 0.000002852 7 6 0.000001463 0.000000789 -0.000009516 8 6 0.000005089 0.000010526 0.000003620 9 6 0.000001733 -0.000005095 -0.000005051 10 1 -0.000001502 0.000000746 0.000000886 11 8 -0.000003895 -0.000014383 -0.000001335 12 6 0.000004157 0.000007883 0.000000742 13 1 -0.000000158 0.000000793 0.000000225 14 1 0.000000617 -0.000000778 -0.000001476 15 1 -0.000001151 -0.000001185 0.000000952 16 8 0.000000110 -0.000004524 0.000009416 17 6 -0.000001968 0.000002932 -0.000001534 18 1 0.000000222 0.000000531 0.000000414 19 1 -0.000000352 0.000000408 0.000000679 20 1 0.000000866 -0.000000180 0.000000910 21 8 0.000005326 0.000000305 -0.000003159 22 6 -0.000004490 -0.000001547 0.000000571 23 1 0.000000211 0.000001661 -0.000000036 24 1 -0.000000955 0.000000304 -0.000000531 25 1 0.000001280 0.000000682 -0.000000787 26 1 0.000001703 -0.000001613 0.000000372 27 1 0.000002730 -0.000005634 0.000002427 28 1 0.000003855 -0.000005202 0.000004016 29 1 -0.000012872 0.000000518 0.000006454 30 1 0.000005639 0.000009732 0.000010039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032301 RMS 0.000007287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030626 RMS 0.000004703 Search for a local minimum. Step number 19 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 DE= -4.02D-08 DEPred=-1.70D-08 R= 2.36D+00 Trust test= 2.36D+00 RLast= 2.02D-02 DXMaxT set to 4.60D-01 ITU= 0 0 0 0 0 0 1 1 1 1 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00007 0.00155 0.01103 0.01285 0.01529 Eigenvalues --- 0.01635 0.01706 0.01814 0.01899 0.01973 Eigenvalues --- 0.02019 0.02065 0.02093 0.02118 0.02200 Eigenvalues --- 0.02281 0.02340 0.02649 0.03385 0.10067 Eigenvalues --- 0.10077 0.10127 0.10279 0.10603 0.10691 Eigenvalues --- 0.10702 0.10793 0.15550 0.15976 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16009 0.16016 0.16022 0.16079 Eigenvalues --- 0.17113 0.17895 0.20483 0.22419 0.23478 Eigenvalues --- 0.23521 0.24995 0.25000 0.25001 0.25002 Eigenvalues --- 0.25011 0.25104 0.25639 0.30546 0.31617 Eigenvalues --- 0.34094 0.34104 0.34106 0.34115 0.34611 Eigenvalues --- 0.34799 0.34854 0.34857 0.34884 0.34918 Eigenvalues --- 0.35584 0.35786 0.36792 0.37621 0.38064 Eigenvalues --- 0.38403 0.40917 0.40961 0.41036 0.41193 Eigenvalues --- 0.44913 0.46764 0.48111 0.49406 0.53688 Eigenvalues --- 0.56904 0.57980 0.67293 0.72370 Eigenvalue 1 is 7.08D-05 Eigenvector: D2 D3 D1 D5 D4 1 0.58673 0.56514 0.56463 -0.09141 -0.08051 A3 A1 D6 D7 D8 1 -0.02567 0.02474 -0.02131 -0.02123 -0.01006 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-8.91056806D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.28220 -0.22580 -0.05641 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00096453 RMS(Int)= 0.00000138 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74112 0.00001 -0.00001 0.00002 0.00001 2.74112 R2 2.06134 -0.00001 -0.00001 -0.00001 -0.00002 2.06133 R3 2.06537 -0.00001 0.00002 -0.00003 -0.00001 2.06536 R4 2.06128 -0.00001 0.00004 -0.00003 0.00002 2.06130 R5 2.46024 -0.00002 -0.00001 -0.00003 -0.00003 2.46021 R6 2.63053 0.00001 0.00000 0.00001 0.00001 2.63054 R7 2.06265 0.00000 0.00000 0.00000 0.00000 2.06266 R8 2.69124 -0.00000 0.00000 -0.00001 -0.00001 2.69123 R9 2.69045 -0.00000 -0.00000 -0.00001 -0.00001 2.69044 R10 2.60957 0.00000 0.00000 0.00000 0.00000 2.60958 R11 2.04727 0.00000 -0.00000 0.00000 0.00000 2.04727 R12 2.70895 -0.00000 -0.00000 -0.00000 -0.00000 2.70894 R13 2.55775 -0.00000 0.00000 -0.00000 0.00000 2.55775 R14 2.73137 -0.00000 -0.00000 -0.00000 -0.00000 2.73137 R15 2.48226 0.00001 -0.00000 0.00001 0.00001 2.48228 R16 2.60143 0.00000 0.00000 0.00000 0.00000 2.60143 R17 2.53476 -0.00000 0.00000 -0.00000 0.00000 2.53476 R18 2.04419 0.00000 -0.00000 0.00000 0.00000 2.04419 R19 2.70272 -0.00000 0.00000 -0.00001 -0.00000 2.70272 R20 2.05869 0.00000 -0.00000 0.00000 0.00000 2.05869 R21 2.07159 0.00000 0.00000 0.00000 0.00000 2.07159 R22 2.07159 0.00000 -0.00000 0.00000 0.00000 2.07159 R23 2.73985 -0.00000 0.00000 -0.00000 -0.00000 2.73985 R24 2.05814 0.00000 -0.00000 0.00000 0.00000 2.05815 R25 2.05910 -0.00000 -0.00000 -0.00000 -0.00000 2.05910 R26 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 R27 2.70233 -0.00000 0.00000 -0.00001 -0.00000 2.70232 R28 2.05913 0.00000 -0.00000 0.00000 0.00000 2.05913 R29 2.07164 -0.00000 -0.00000 0.00000 -0.00000 2.07163 R30 2.07163 0.00000 0.00000 0.00000 0.00000 2.07163 A1 1.86883 -0.00000 -0.00016 -0.00001 -0.00017 1.86866 A2 1.93046 0.00000 0.00001 0.00000 0.00001 1.93048 A3 1.86836 -0.00001 0.00017 -0.00005 0.00012 1.86848 A4 1.93380 0.00000 -0.00005 0.00002 -0.00003 1.93376 A5 1.92659 0.00000 -0.00001 0.00002 0.00001 1.92660 A6 1.93369 0.00000 0.00004 0.00002 0.00006 1.93375 A7 2.09863 0.00003 0.00002 0.00009 0.00011 2.09874 A8 2.12982 0.00000 0.00000 0.00001 0.00001 2.12983 A9 2.04870 0.00000 -0.00001 0.00002 0.00001 2.04871 A10 2.10467 -0.00000 0.00000 -0.00002 -0.00002 2.10465 A11 2.05474 -0.00000 -0.00000 -0.00001 -0.00001 2.05473 A12 2.12762 0.00000 0.00000 0.00000 0.00000 2.12762 A13 2.10083 0.00000 -0.00000 0.00000 0.00000 2.10083 A14 2.10756 -0.00000 0.00000 -0.00000 -0.00000 2.10756 A15 2.07964 0.00000 -0.00000 0.00001 0.00001 2.07965 A16 2.09598 -0.00000 0.00000 -0.00001 -0.00000 2.09597 A17 2.08105 0.00000 -0.00000 0.00001 0.00001 2.08106 A18 2.17806 -0.00001 0.00001 -0.00003 -0.00002 2.17804 A19 2.02407 0.00001 -0.00001 0.00002 0.00002 2.02408 A20 2.08961 -0.00000 0.00000 -0.00001 -0.00001 2.08960 A21 2.21513 0.00001 -0.00000 0.00002 0.00001 2.21515 A22 1.97844 -0.00000 0.00000 -0.00001 -0.00001 1.97844 A23 2.09887 0.00000 -0.00000 0.00001 0.00001 2.09888 A24 1.98592 0.00000 -0.00000 0.00001 0.00001 1.98593 A25 2.19839 -0.00000 0.00000 -0.00002 -0.00001 2.19838 A26 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08844 A27 2.08060 0.00000 -0.00000 0.00001 0.00001 2.08060 A28 2.11415 -0.00000 0.00000 -0.00001 -0.00001 2.11414 A29 2.06917 -0.00000 0.00001 -0.00001 -0.00001 2.06916 A30 1.83977 0.00000 -0.00000 0.00000 0.00000 1.83977 A31 1.93609 -0.00000 0.00000 -0.00000 -0.00000 1.93609 A32 1.93608 0.00000 -0.00000 0.00000 0.00000 1.93609 A33 1.91454 0.00000 -0.00000 0.00000 0.00000 1.91454 A34 1.91457 -0.00000 0.00000 -0.00000 -0.00000 1.91457 A35 1.92119 -0.00000 0.00000 -0.00000 -0.00000 1.92118 A36 2.21717 0.00001 -0.00000 0.00001 0.00001 2.21718 A37 1.80911 -0.00000 -0.00000 -0.00000 -0.00000 1.80910 A38 1.92723 0.00000 -0.00000 0.00000 -0.00000 1.92723 A39 1.92722 0.00000 0.00000 0.00001 0.00001 1.92723 A40 1.93307 -0.00000 0.00000 -0.00000 -0.00000 1.93307 A41 1.93308 -0.00000 0.00000 -0.00001 -0.00000 1.93307 A42 1.93097 -0.00000 0.00000 -0.00000 -0.00000 1.93097 A43 2.07352 -0.00001 0.00001 -0.00002 -0.00001 2.07350 A44 1.84169 0.00000 -0.00000 0.00000 0.00000 1.84169 A45 1.93658 -0.00000 -0.00000 -0.00000 -0.00001 1.93657 A46 1.93657 0.00000 0.00000 0.00001 0.00001 1.93657 A47 1.91224 0.00000 0.00001 0.00001 0.00001 1.91226 A48 1.91226 -0.00000 -0.00001 -0.00001 -0.00001 1.91225 A49 1.92278 -0.00000 0.00000 -0.00000 -0.00000 1.92278 D1 -2.10274 -0.00000 -0.00338 -0.00002 -0.00341 -2.10614 D2 0.00598 0.00000 -0.00354 -0.00001 -0.00355 0.00244 D3 2.11429 -0.00000 -0.00338 -0.00002 -0.00339 2.11090 D4 3.14055 0.00001 0.00043 0.00020 0.00064 3.14119 D5 -0.00099 -0.00000 0.00059 -0.00009 0.00050 -0.00049 D6 3.14142 -0.00000 0.00017 -0.00017 0.00000 3.14142 D7 -0.00023 -0.00000 0.00017 -0.00014 0.00004 -0.00019 D8 -0.00022 0.00000 0.00000 0.00014 0.00014 -0.00008 D9 3.14131 0.00000 0.00001 0.00017 0.00018 3.14149 D10 3.14159 -0.00000 0.00001 -0.00001 0.00000 3.14159 D11 0.00005 -0.00000 -0.00002 0.00000 -0.00002 0.00003 D12 0.00005 -0.00000 0.00000 -0.00004 -0.00004 0.00002 D13 -3.14148 -0.00000 -0.00003 -0.00003 -0.00006 -3.14154 D14 -3.14159 -0.00000 0.00001 -0.00001 -0.00000 -3.14159 D15 0.00003 -0.00000 -0.00002 -0.00002 -0.00004 -0.00001 D16 -0.00006 0.00000 0.00001 0.00002 0.00003 -0.00002 D17 3.14156 0.00000 -0.00002 0.00001 -0.00001 3.14156 D18 0.00003 0.00000 -0.00006 0.00004 -0.00002 0.00001 D19 -3.14154 0.00000 -0.00008 0.00007 -0.00002 -3.14156 D20 3.14156 0.00000 -0.00003 0.00003 0.00000 3.14157 D21 -0.00001 0.00000 -0.00005 0.00006 0.00001 -0.00000 D22 -0.00010 -0.00000 0.00010 -0.00002 0.00008 -0.00002 D23 3.14156 0.00000 -0.00000 0.00007 0.00006 -3.14156 D24 3.14147 -0.00000 0.00012 -0.00005 0.00008 3.14154 D25 -0.00006 0.00000 0.00002 0.00004 0.00006 0.00000 D26 -0.00009 0.00000 -0.00010 0.00001 -0.00008 -0.00017 D27 3.14153 0.00000 -0.00012 0.00004 -0.00008 3.14145 D28 0.00010 0.00000 -0.00009 0.00001 -0.00008 0.00002 D29 -3.14147 0.00000 -0.00006 0.00001 -0.00006 -3.14153 D30 -3.14155 -0.00000 0.00000 -0.00007 -0.00007 3.14157 D31 0.00006 -0.00000 0.00003 -0.00007 -0.00004 0.00002 D32 -0.00089 0.00000 0.00053 0.00002 0.00055 -0.00033 D33 3.14077 0.00000 0.00043 0.00011 0.00054 3.14131 D34 -0.00002 -0.00000 0.00003 -0.00001 0.00002 0.00000 D35 3.14155 0.00000 0.00006 0.00001 0.00007 -3.14157 D36 3.14155 -0.00000 0.00000 -0.00001 -0.00000 3.14154 D37 -0.00007 0.00000 0.00003 0.00001 0.00004 -0.00004 D38 -3.14080 -0.00001 0.00014 -0.00023 -0.00008 -3.14089 D39 0.00082 -0.00001 0.00017 -0.00023 -0.00006 0.00076 D40 3.14083 0.00000 -0.00017 0.00021 0.00004 3.14087 D41 -1.07124 0.00000 -0.00017 0.00021 0.00004 -1.07120 D42 1.06969 0.00000 -0.00017 0.00021 0.00004 1.06973 D43 -3.14083 -0.00000 -0.00048 -0.00002 -0.00050 -3.14133 D44 -1.06981 -0.00000 -0.00048 -0.00003 -0.00051 -1.07031 D45 1.07134 -0.00000 -0.00048 -0.00002 -0.00050 1.07084 D46 -3.14150 -0.00000 0.00007 -0.00002 0.00005 -3.14145 D47 -1.07175 0.00000 0.00008 -0.00001 0.00007 -1.07168 D48 1.07191 -0.00000 0.00008 -0.00002 0.00007 1.07197 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.005747 0.001800 NO RMS Displacement 0.000965 0.001200 YES Predicted change in Energy=-9.615291D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021190 0.003419 -0.001746 2 8 0 0.017307 -0.033117 1.447822 3 6 0 1.158280 -0.010178 2.074373 4 6 0 1.238421 -0.043229 3.463694 5 6 0 2.534348 -0.014250 4.053524 6 6 0 2.686492 -0.044399 5.425714 7 6 0 1.521070 -0.105563 6.258183 8 6 0 0.208793 -0.134683 5.653037 9 6 0 0.075796 -0.103937 4.283205 10 1 0 -0.899315 -0.125091 3.815373 11 8 0 -0.795149 -0.191685 6.540753 12 6 0 -2.138812 -0.225754 6.051949 13 1 0 -2.768751 -0.270605 6.939631 14 1 0 -2.370508 0.680237 5.479899 15 1 0 -2.308095 -1.114881 5.433456 16 8 0 1.490059 -0.140395 7.570919 17 6 0 2.625836 -0.125229 8.471967 18 1 0 2.170394 -0.166327 9.460438 19 1 0 3.258015 -0.996202 8.301546 20 1 0 3.197260 0.794222 8.347992 21 8 0 3.875694 -0.020464 6.071624 22 6 0 5.077917 0.040213 5.299679 23 1 0 5.890440 0.049127 6.025662 24 1 0 5.173316 -0.839642 4.652729 25 1 0 5.112330 0.956571 4.698935 26 1 0 3.405618 0.032013 3.411314 27 1 0 2.063827 0.036416 1.466746 28 1 0 -0.592012 0.888863 -0.284608 29 1 0 0.990721 0.046509 -0.412478 30 1 0 -0.534632 -0.900882 -0.331054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450539 0.000000 3 C 2.387804 1.301888 0.000000 4 C 3.687556 2.356896 1.392023 0.000000 5 C 4.793360 3.622917 2.410522 1.424137 0.000000 6 C 6.065571 4.790438 3.683488 2.438531 1.380928 7 C 6.448035 5.040449 4.200593 2.809439 2.428084 8 C 5.661143 4.210797 3.704573 2.421099 2.825093 9 C 4.287392 2.836869 2.461605 1.423720 2.470885 10 H 3.918930 2.540463 2.697773 2.168016 3.443696 11 O 6.591006 5.159764 4.878255 3.691305 4.159728 12 C 6.417481 5.087626 5.170918 4.258883 5.086930 13 H 7.470401 6.162668 6.257805 5.309545 6.043028 14 H 6.002150 4.740061 4.952437 4.196768 5.155044 15 H 6.001828 4.739513 4.951723 4.195971 5.154110 16 O 7.723328 6.298636 5.508089 4.116073 3.671310 17 C 8.878463 7.493432 6.564767 5.197542 4.420784 18 H 9.714153 8.297923 7.456722 6.069980 5.421283 19 H 8.983155 7.642202 6.645209 5.328389 4.419685 20 H 8.983424 7.642574 6.645509 5.328671 4.419902 21 O 7.216100 6.022196 4.833472 3.709046 2.423216 22 C 7.355770 6.360185 5.076287 4.256705 2.832951 23 H 8.442695 7.446950 6.165187 5.311637 3.893160 24 H 7.025509 6.124241 4.843184 4.187060 2.829217 25 H 7.025520 6.124416 4.843288 4.187194 2.829318 26 H 4.836611 3.916655 2.615285 2.169135 1.083367 27 H 2.550461 2.047788 1.091512 2.162277 2.629711 28 H 1.090807 2.054905 3.071904 4.274231 5.423019 29 H 1.092942 2.101094 2.493135 3.885115 4.725638 30 H 1.090792 2.054764 3.073335 4.275442 5.424876 6 7 8 9 10 6 C 0.000000 7 C 1.433512 0.000000 8 C 2.489743 1.445379 0.000000 9 C 2.850370 2.447317 1.376617 0.000000 10 H 3.931631 3.438890 2.145928 1.081737 0.000000 11 O 3.658802 2.334980 1.341338 2.421315 2.728182 12 C 4.869150 3.667658 2.382997 2.836862 2.559054 13 H 5.665933 4.346743 3.246470 3.895617 3.643755 14 H 5.108942 4.045688 2.710511 2.833975 2.362967 15 H 5.108022 4.044923 2.709932 2.833377 2.362740 16 O 2.458164 1.313563 2.306500 3.579180 4.451231 17 C 3.047929 2.474214 3.713294 4.903967 5.840425 18 H 4.069425 3.267988 4.283127 5.585246 6.425852 19 H 3.082690 2.825871 4.129717 5.202857 6.178023 20 H 3.082836 2.826044 4.129961 5.203145 6.178325 21 O 1.353504 2.363536 3.692482 4.200552 5.282265 22 C 2.396238 3.686617 4.885061 5.106389 6.160989 23 H 3.260976 4.378286 5.696819 6.072040 7.142583 24 H 2.722904 4.056507 5.113127 5.163576 6.171595 25 H 2.723020 4.056665 5.113298 5.163737 6.171754 26 H 2.140277 3.416886 3.908043 3.444762 4.326706 27 H 4.008450 4.824170 4.582081 3.450276 3.784487 28 H 6.650364 6.947094 6.078204 4.721920 4.234664 29 H 6.080164 6.693439 6.118392 4.786351 4.634265 30 H 6.652037 6.948129 6.078577 4.722196 4.234112 11 12 13 14 15 11 O 0.000000 12 C 1.430217 0.000000 13 H 2.015053 1.089410 0.000000 14 H 2.089837 1.096241 1.787041 0.000000 15 H 2.089833 1.096238 1.787056 1.796804 0.000000 16 O 2.507199 3.934877 4.307312 4.466517 4.465909 17 C 3.929013 5.344948 5.609881 5.879176 5.878404 18 H 4.161688 5.494597 5.546215 6.097635 6.096983 19 H 4.491745 5.897459 6.221191 6.515552 6.262715 20 H 4.491932 5.897952 6.221787 6.264104 6.515223 21 O 4.697464 6.018041 6.705569 6.313174 6.312230 22 C 6.007241 7.260705 8.022235 7.478045 7.476985 23 H 6.709725 8.033999 8.713160 8.302977 8.301903 24 H 6.293413 7.470066 8.284331 7.739737 7.527070 25 H 6.293575 7.470449 8.284813 7.528555 7.739066 26 H 5.243078 6.146552 7.117825 6.169511 6.168544 27 H 5.828492 6.225351 7.307568 6.015251 6.014480 28 H 6.913349 6.617168 7.633622 6.036233 6.297315 29 H 7.182861 7.187275 8.263637 6.813192 6.812192 30 H 6.913216 6.616035 7.632260 6.295837 6.034943 16 17 18 19 20 16 O 0.000000 17 C 1.449865 0.000000 18 H 2.008435 1.089124 0.000000 19 H 2.095684 1.089627 1.792942 0.000000 20 H 2.095683 1.089626 1.792943 1.792057 0.000000 21 O 2.820199 2.708278 3.796496 2.511204 2.511143 22 C 4.250162 4.012915 5.080183 3.660247 3.660275 23 H 4.667665 4.083191 5.067825 3.633459 3.633401 24 H 4.750911 4.646140 5.708323 4.123924 4.497696 25 H 4.751050 4.646366 5.708572 4.497846 4.124253 26 H 4.582729 5.122792 6.177136 4.999338 4.999516 27 H 6.133629 7.029589 7.996973 7.014762 7.015019 28 H 8.191684 9.384058 10.183822 9.596782 9.428114 29 H 8.001181 9.035290 9.945421 9.064331 9.064973 30 H 8.192612 9.385275 10.184796 9.429478 9.598242 21 22 23 24 25 21 O 0.000000 22 C 1.430008 0.000000 23 H 2.016471 1.089644 0.000000 24 H 2.090009 1.096261 1.785811 0.000000 25 H 2.090010 1.096262 1.785809 1.797842 0.000000 26 H 2.702032 2.522415 3.606861 2.329303 2.329301 27 H 4.948839 4.876078 5.952045 4.537277 4.537301 28 H 7.822337 8.003285 9.085529 7.784859 7.574946 29 H 7.097263 7.023813 8.090544 6.628400 6.628908 30 H 7.824347 8.005719 9.088009 7.577765 7.787112 26 27 28 29 30 26 H 0.000000 27 H 2.362576 0.000000 28 H 5.511359 3.293538 0.000000 29 H 4.522535 2.164057 1.797486 0.000000 30 H 5.513727 3.295847 1.791267 1.797466 0.000000 Stoichiometry C11H15O4(1+) Framework group C1[X(C11H15O4)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.960113 -0.753336 -0.000200 2 8 0 -3.620364 -0.197336 0.000239 3 6 0 -2.583543 -0.984683 0.000070 4 6 0 -1.281876 -0.491338 0.000000 5 6 0 -0.215511 -1.435282 0.000027 6 6 0 1.099822 -1.014735 -0.000046 7 6 0 1.385752 0.389971 -0.000141 8 6 0 0.298740 1.342612 -0.000189 9 6 0 -1.006645 0.905526 -0.000122 10 1 0 -1.830963 1.605993 -0.000173 11 8 0 0.700874 2.622251 -0.000361 12 6 0 -0.292638 3.651064 0.000465 13 1 0 0.261736 4.588871 0.000907 14 1 0 -0.918178 3.592098 -0.897848 15 1 0 -0.917815 3.591004 0.898955 16 8 0 2.572211 0.953676 -0.000247 17 6 0 3.857654 0.283046 0.000095 18 1 0 4.575129 1.102449 0.000139 19 1 0 3.968027 -0.326923 0.896222 20 1 0 3.968387 -0.327146 -0.895834 21 8 0 2.173962 -1.838262 -0.000064 22 6 0 1.958301 -3.251914 0.000211 23 1 0 2.952228 -3.698493 0.000291 24 1 0 1.414893 -3.565480 0.899196 25 1 0 1.414884 -3.565831 -0.898646 26 1 0 -0.447409 -2.493539 0.000073 27 1 0 -2.769899 -2.060169 0.000063 28 1 0 -5.459553 -0.384336 -0.897005 29 1 0 -4.923296 -1.845656 0.001844 30 1 0 -5.461295 -0.381061 0.894258 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7542708 0.4073359 0.2663064 Standard basis: 6-31G(d) (6D, 7F) There are 255 symmetry adapted cartesian basis functions of A symmetry. There are 255 symmetry adapted basis functions of A symmetry. 255 basis functions, 480 primitive gaussians, 255 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1016.0796966040 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 255 RedAO= T EigKep= 3.63D-04 NBF= 255 NBsUse= 255 1.00D-06 EigRej= -1.00D+00 NBFU= 255 Initial guess from the checkpoint file: "/scratch/webmo-13362/537551/Gau-24135.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000011 -0.000004 0.000001 Ang= -0.00 deg. 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. SCF Done: E(RB3LYP) = -728.805006929 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003112 0.000002419 -0.000021397 2 8 0.000012638 0.000001491 0.000010036 3 6 -0.000014504 -0.000004208 -0.000010843 4 6 0.000002063 -0.000000024 0.000007666 5 6 -0.000001643 0.000001257 -0.000004464 6 6 -0.000004451 0.000000741 0.000003146 7 6 0.000001178 0.000003914 -0.000006568 8 6 0.000003647 0.000008209 0.000002297 9 6 0.000000513 -0.000003261 -0.000003767 10 1 -0.000000255 0.000000245 0.000000515 11 8 -0.000002910 -0.000013395 -0.000000745 12 6 0.000002573 0.000007371 0.000001498 13 1 -0.000000270 0.000000715 0.000000126 14 1 0.000000464 -0.000000805 -0.000001294 15 1 -0.000001067 -0.000001128 0.000001174 16 8 0.000000605 -0.000002559 0.000006235 17 6 -0.000001815 0.000000668 -0.000003196 18 1 0.000000480 0.000000219 0.000000284 19 1 0.000000525 -0.000000094 0.000000124 20 1 0.000000616 0.000000321 -0.000000126 21 8 0.000003397 -0.000001755 -0.000000282 22 6 -0.000002428 0.000000745 0.000001740 23 1 0.000000291 0.000000315 -0.000000234 24 1 0.000000488 -0.000000276 -0.000000358 25 1 0.000000169 -0.000000042 -0.000000409 26 1 0.000000105 -0.000000704 0.000000425 27 1 0.000001872 0.000000739 0.000000953 28 1 0.000004833 -0.000008270 0.000003541 29 1 -0.000010152 -0.000001654 0.000006994 30 1 0.000006149 0.000008805 0.000006927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021397 RMS 0.000004880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012686 RMS 0.000002614 Search for a local minimum. Step number 20 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 DE= -1.15D-08 DEPred=-9.62D-09 R= 1.20D+00 Trust test= 1.20D+00 RLast= 6.16D-03 DXMaxT set to 4.60D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00164 0.00923 0.01282 0.01533 Eigenvalues --- 0.01618 0.01702 0.01810 0.01890 0.01971 Eigenvalues --- 0.02006 0.02020 0.02080 0.02100 0.02187 Eigenvalues --- 0.02222 0.02291 0.02432 0.03603 0.10034 Eigenvalues --- 0.10067 0.10078 0.10127 0.10634 0.10689 Eigenvalues --- 0.10736 0.10794 0.15697 0.15880 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16007 0.16022 0.16049 0.16113 Eigenvalues --- 0.17086 0.17753 0.21457 0.22453 0.23480 Eigenvalues --- 0.23529 0.24985 0.25000 0.25000 0.25001 Eigenvalues --- 0.25006 0.25167 0.25890 0.30534 0.31693 Eigenvalues --- 0.34065 0.34104 0.34106 0.34116 0.34577 Eigenvalues --- 0.34797 0.34852 0.34857 0.34884 0.34918 Eigenvalues --- 0.35588 0.35791 0.36757 0.37404 0.37815 Eigenvalues --- 0.38457 0.40916 0.40955 0.41023 0.41210 Eigenvalues --- 0.44495 0.46753 0.47075 0.49387 0.53802 Eigenvalues --- 0.56918 0.58778 0.65575 0.73898 Eigenvalue 1 is 6.27D-05 Eigenvector: D2 D3 D1 D5 D4 1 0.58552 0.56570 0.56496 -0.09220 -0.08184 A3 A1 D6 D7 D8 1 -0.02502 0.02406 -0.02180 -0.02150 -0.01113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.93607774D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.68764 -0.68764 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00067505 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74112 0.00000 0.00000 0.00002 0.00002 2.74115 R2 2.06133 -0.00001 -0.00001 -0.00002 -0.00003 2.06130 R3 2.06536 -0.00001 -0.00000 -0.00001 -0.00002 2.06534 R4 2.06130 -0.00001 0.00001 -0.00001 -0.00000 2.06130 R5 2.46021 -0.00001 -0.00002 -0.00001 -0.00003 2.46018 R6 2.63054 0.00000 0.00001 0.00001 0.00002 2.63056 R7 2.06266 0.00000 0.00000 0.00000 0.00001 2.06266 R8 2.69123 -0.00000 -0.00001 -0.00000 -0.00001 2.69122 R9 2.69044 -0.00000 -0.00001 -0.00000 -0.00001 2.69043 R10 2.60958 0.00000 0.00000 0.00000 0.00001 2.60958 R11 2.04727 -0.00000 0.00000 -0.00000 -0.00000 2.04727 R12 2.70894 -0.00000 -0.00000 -0.00001 -0.00001 2.70894 R13 2.55775 0.00000 0.00000 0.00000 0.00000 2.55776 R14 2.73137 -0.00000 -0.00000 -0.00000 -0.00001 2.73136 R15 2.48228 0.00000 0.00001 0.00000 0.00001 2.48229 R16 2.60143 0.00000 0.00000 0.00000 0.00001 2.60143 R17 2.53476 0.00000 0.00000 0.00000 0.00000 2.53476 R18 2.04419 0.00000 0.00000 -0.00000 0.00000 2.04419 R19 2.70272 -0.00000 -0.00000 -0.00000 -0.00001 2.70271 R20 2.05869 0.00000 0.00000 0.00000 0.00000 2.05869 R21 2.07159 -0.00000 0.00000 -0.00000 -0.00000 2.07159 R22 2.07159 0.00000 0.00000 0.00000 0.00000 2.07159 R23 2.73985 -0.00000 -0.00000 -0.00000 -0.00001 2.73984 R24 2.05815 0.00000 0.00000 0.00000 0.00000 2.05815 R25 2.05910 0.00000 -0.00000 0.00000 -0.00000 2.05910 R26 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 R27 2.70232 -0.00000 -0.00000 -0.00000 -0.00001 2.70232 R28 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R29 2.07163 0.00000 -0.00000 0.00000 -0.00000 2.07163 R30 2.07163 0.00000 0.00000 0.00000 0.00000 2.07164 A1 1.86866 0.00000 -0.00012 -0.00000 -0.00012 1.86854 A2 1.93048 -0.00000 0.00001 -0.00002 -0.00002 1.93046 A3 1.86848 -0.00000 0.00008 -0.00000 0.00008 1.86856 A4 1.93376 0.00000 -0.00002 0.00001 -0.00001 1.93375 A5 1.92660 0.00000 0.00001 0.00001 0.00002 1.92662 A6 1.93375 0.00000 0.00004 0.00000 0.00004 1.93379 A7 2.09874 0.00000 0.00008 -0.00003 0.00005 2.09878 A8 2.12983 0.00000 0.00001 0.00000 0.00001 2.12984 A9 2.04871 0.00000 0.00001 0.00001 0.00001 2.04872 A10 2.10465 -0.00000 -0.00001 -0.00001 -0.00002 2.10463 A11 2.05473 -0.00000 -0.00000 0.00000 -0.00000 2.05473 A12 2.12762 -0.00000 0.00000 -0.00000 0.00000 2.12762 A13 2.10083 0.00000 0.00000 0.00000 0.00000 2.10083 A14 2.10756 -0.00000 -0.00000 -0.00000 -0.00000 2.10756 A15 2.07965 0.00000 0.00000 0.00000 0.00001 2.07966 A16 2.09597 -0.00000 -0.00000 0.00000 -0.00000 2.09597 A17 2.08106 0.00000 0.00000 -0.00000 0.00000 2.08106 A18 2.17804 0.00000 -0.00001 0.00001 -0.00001 2.17804 A19 2.02408 -0.00000 0.00001 -0.00001 0.00000 2.02409 A20 2.08960 0.00000 -0.00001 0.00000 -0.00000 2.08960 A21 2.21515 -0.00000 0.00001 -0.00001 0.00000 2.21515 A22 1.97844 0.00000 -0.00000 0.00000 0.00000 1.97844 A23 2.09888 -0.00000 0.00000 -0.00000 0.00000 2.09888 A24 1.98593 0.00000 0.00001 -0.00000 0.00000 1.98593 A25 2.19838 -0.00000 -0.00001 0.00000 -0.00001 2.19837 A26 2.08844 -0.00000 -0.00000 -0.00000 -0.00000 2.08844 A27 2.08060 0.00000 0.00001 0.00000 0.00001 2.08061 A28 2.11414 -0.00000 -0.00000 -0.00000 -0.00000 2.11414 A29 2.06916 0.00000 -0.00001 0.00001 0.00000 2.06917 A30 1.83977 0.00000 0.00000 0.00000 0.00000 1.83977 A31 1.93609 0.00000 -0.00000 0.00000 0.00000 1.93609 A32 1.93609 0.00000 0.00000 0.00000 0.00000 1.93609 A33 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A34 1.91457 -0.00000 -0.00000 -0.00001 -0.00001 1.91456 A35 1.92118 -0.00000 -0.00000 -0.00000 -0.00000 1.92118 A36 2.21718 -0.00001 0.00001 -0.00002 -0.00001 2.21717 A37 1.80910 0.00000 -0.00000 0.00000 0.00000 1.80911 A38 1.92723 0.00000 -0.00000 0.00001 0.00000 1.92723 A39 1.92723 0.00000 0.00001 -0.00001 0.00000 1.92723 A40 1.93307 -0.00000 -0.00000 0.00000 -0.00000 1.93307 A41 1.93307 -0.00000 -0.00000 -0.00000 -0.00000 1.93307 A42 1.93097 -0.00000 -0.00000 -0.00000 -0.00000 1.93097 A43 2.07350 0.00000 -0.00001 0.00001 -0.00000 2.07350 A44 1.84169 0.00000 0.00000 0.00000 0.00000 1.84169 A45 1.93657 0.00000 -0.00000 0.00001 0.00000 1.93657 A46 1.93657 0.00000 0.00001 -0.00000 0.00000 1.93658 A47 1.91226 -0.00000 0.00001 -0.00000 0.00000 1.91226 A48 1.91225 -0.00000 -0.00001 0.00000 -0.00001 1.91224 A49 1.92278 -0.00000 -0.00000 -0.00000 -0.00000 1.92278 D1 -2.10614 -0.00000 -0.00234 -0.00011 -0.00245 -2.10860 D2 0.00244 0.00000 -0.00244 -0.00011 -0.00254 -0.00011 D3 2.11090 -0.00000 -0.00233 -0.00012 -0.00245 2.10844 D4 3.14119 0.00000 0.00044 -0.00012 0.00032 3.14151 D5 -0.00049 0.00000 0.00034 0.00005 0.00039 -0.00010 D6 3.14142 0.00000 0.00000 0.00012 0.00012 3.14155 D7 -0.00019 0.00000 0.00003 0.00011 0.00014 -0.00005 D8 -0.00008 0.00000 0.00010 -0.00004 0.00005 -0.00003 D9 3.14149 0.00000 0.00012 -0.00005 0.00007 3.14155 D10 3.14159 -0.00000 0.00000 0.00001 0.00001 -3.14159 D11 0.00003 -0.00000 -0.00002 0.00001 -0.00001 0.00002 D12 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00001 D13 -3.14154 -0.00000 -0.00004 0.00002 -0.00002 -3.14156 D14 -3.14159 -0.00000 -0.00000 -0.00001 -0.00001 3.14158 D15 -0.00001 -0.00000 -0.00003 0.00001 -0.00002 -0.00003 D16 -0.00002 -0.00000 0.00002 -0.00002 0.00000 -0.00002 D17 3.14156 -0.00000 -0.00000 0.00000 -0.00000 3.14155 D18 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 D19 -3.14156 -0.00000 -0.00001 0.00001 0.00000 -3.14156 D20 3.14157 0.00000 0.00000 0.00001 0.00002 3.14158 D21 -0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 D22 -0.00002 -0.00000 0.00005 -0.00005 0.00001 -0.00002 D23 -3.14156 -0.00000 0.00004 -0.00004 -0.00000 -3.14156 D24 3.14154 0.00000 0.00005 -0.00004 0.00001 3.14155 D25 0.00000 -0.00000 0.00004 -0.00004 -0.00000 0.00000 D26 -0.00017 0.00000 -0.00006 0.00007 0.00001 -0.00016 D27 3.14145 0.00000 -0.00006 0.00007 0.00001 3.14146 D28 0.00002 -0.00000 -0.00005 0.00004 -0.00001 0.00001 D29 -3.14153 -0.00000 -0.00004 0.00001 -0.00003 -3.14156 D30 3.14157 0.00000 -0.00005 0.00004 -0.00000 3.14156 D31 0.00002 -0.00000 -0.00003 0.00000 -0.00002 -0.00000 D32 -0.00033 0.00000 0.00038 -0.00027 0.00011 -0.00022 D33 3.14131 0.00000 0.00037 -0.00027 0.00010 3.14141 D34 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 D35 -3.14157 0.00000 0.00004 -0.00003 0.00001 -3.14156 D36 3.14154 0.00000 -0.00000 0.00003 0.00003 3.14157 D37 -0.00004 0.00000 0.00003 0.00001 0.00003 -0.00000 D38 -3.14089 -0.00001 -0.00006 -0.00024 -0.00030 -3.14118 D39 0.00076 -0.00001 -0.00004 -0.00028 -0.00032 0.00044 D40 3.14087 0.00000 0.00003 0.00026 0.00028 3.14115 D41 -1.07120 0.00000 0.00003 0.00026 0.00029 -1.07091 D42 1.06973 0.00000 0.00003 0.00026 0.00029 1.07002 D43 -3.14133 -0.00000 -0.00034 0.00026 -0.00008 -3.14141 D44 -1.07031 -0.00000 -0.00035 0.00027 -0.00008 -1.07040 D45 1.07084 -0.00000 -0.00034 0.00026 -0.00008 1.07076 D46 -3.14145 -0.00000 0.00004 -0.00007 -0.00003 -3.14148 D47 -1.07168 -0.00000 0.00005 -0.00007 -0.00003 -1.07171 D48 1.07197 -0.00000 0.00004 -0.00007 -0.00003 1.07195 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.004019 0.001800 NO RMS Displacement 0.000675 0.001200 YES Predicted change in Energy=-4.601553D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021200 0.003345 -0.001769 2 8 0 0.017332 -0.032843 1.447820 3 6 0 1.158286 -0.010086 2.074374 4 6 0 1.238424 -0.043195 3.463702 5 6 0 2.534349 -0.014260 4.053528 6 6 0 2.686491 -0.044478 5.425720 7 6 0 1.521072 -0.105669 6.258186 8 6 0 0.208800 -0.134753 5.653039 9 6 0 0.075801 -0.103935 4.283205 10 1 0 -0.899313 -0.125051 3.815377 11 8 0 -0.795147 -0.191824 6.540746 12 6 0 -2.138819 -0.225491 6.051946 13 1 0 -2.768770 -0.270185 6.939628 14 1 0 -2.370255 0.680579 5.479917 15 1 0 -2.308366 -1.114556 5.433434 16 8 0 1.490060 -0.140564 7.570925 17 6 0 2.625841 -0.125329 8.471964 18 1 0 2.170409 -0.166429 9.460439 19 1 0 3.258063 -0.996273 8.301558 20 1 0 3.197221 0.794148 8.347970 21 8 0 3.875698 -0.020588 6.071626 22 6 0 5.077914 0.040129 5.299679 23 1 0 5.890441 0.049031 6.025658 24 1 0 5.173319 -0.839699 4.652695 25 1 0 5.112321 0.956511 4.698968 26 1 0 3.405623 0.032010 3.411325 27 1 0 2.063854 0.036470 1.466768 28 1 0 -0.593930 0.887520 -0.284683 29 1 0 0.990623 0.048636 -0.412457 30 1 0 -0.532670 -0.902098 -0.331007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450552 0.000000 3 C 2.387831 1.301870 0.000000 4 C 3.687588 2.356895 1.392031 0.000000 5 C 4.793388 3.622905 2.410522 1.424132 0.000000 6 C 6.065600 4.790432 3.683492 2.438527 1.380931 7 C 6.448063 5.040452 4.200599 2.809436 2.428085 8 C 5.661167 4.210809 3.704579 2.421096 2.825089 9 C 4.287414 2.836879 2.461609 1.423716 2.470881 10 H 3.918950 2.540486 2.697781 2.168016 3.443693 11 O 6.591023 5.159777 4.878259 3.691301 4.159727 12 C 6.417487 5.087640 5.170917 4.258874 5.086923 13 H 7.470405 6.162682 6.257805 5.309538 6.043024 14 H 6.002131 4.739973 4.952307 4.196610 5.154854 15 H 6.001854 4.739629 4.951849 4.196114 5.154287 16 O 7.723361 6.298647 5.508100 4.116076 3.671317 17 C 8.878486 7.493429 6.564766 5.197534 4.420778 18 H 9.714183 8.297931 7.456728 6.069979 5.421281 19 H 8.983208 7.642268 6.645257 5.328428 4.419713 20 H 8.983415 7.642493 6.645454 5.328612 4.419859 21 O 7.216128 6.022186 4.833473 3.709042 2.423216 22 C 7.355791 6.360161 5.076278 4.256694 2.832945 23 H 8.442716 7.446927 6.165179 5.311627 3.893155 24 H 7.025510 6.124251 4.843190 4.187066 2.829225 25 H 7.025559 6.124353 4.843262 4.187167 2.829298 26 H 4.836645 3.916641 2.615288 2.169135 1.083367 27 H 2.550519 2.047783 1.091515 2.162273 2.629690 28 H 1.090792 2.054818 3.072639 4.274827 5.423967 29 H 1.092933 2.101086 2.493167 3.885157 4.725681 30 H 1.090791 2.054830 3.072600 4.274845 5.423929 6 7 8 9 10 6 C 0.000000 7 C 1.433507 0.000000 8 C 2.489734 1.445375 0.000000 9 C 2.850364 2.447317 1.376620 0.000000 10 H 3.931626 3.438888 2.145928 1.081737 0.000000 11 O 3.658797 2.334981 1.341340 2.421315 2.728176 12 C 4.869141 3.667655 2.382997 2.836858 2.559043 13 H 5.665927 4.346743 3.246471 3.895614 3.643745 14 H 5.108749 4.045531 2.710399 2.833861 2.362922 15 H 5.108201 4.045079 2.710048 2.833484 2.362764 16 O 2.458166 1.313569 2.306502 3.579186 4.451234 17 C 3.047920 2.474210 3.713289 4.903964 5.840420 18 H 4.069419 3.267990 4.283131 5.585253 6.425857 19 H 3.082702 2.825895 4.129755 5.202905 6.178075 20 H 3.082805 2.826012 4.129913 5.203089 6.178262 21 O 1.353507 2.363537 3.692478 4.200549 5.282263 22 C 2.396237 3.686613 4.885051 5.106380 6.160981 23 H 3.260977 4.378286 5.696812 6.072033 7.142577 24 H 2.722914 4.056514 5.113129 5.163581 6.171603 25 H 2.723013 4.056655 5.113279 5.163713 6.171729 26 H 2.140278 3.416885 3.908039 3.444760 4.326707 27 H 4.008432 4.824157 4.582074 3.450273 3.784496 28 H 6.651202 6.947575 6.078319 4.721983 4.234272 29 H 6.080209 6.693478 6.118424 4.786378 4.634286 30 H 6.651196 6.947634 6.078437 4.722102 4.234469 11 12 13 14 15 11 O 0.000000 12 C 1.430214 0.000000 13 H 2.015052 1.089410 0.000000 14 H 2.089835 1.096241 1.787043 0.000000 15 H 2.089834 1.096239 1.787052 1.796803 0.000000 16 O 2.507203 3.934879 4.307316 4.466388 4.466046 17 C 3.929018 5.344951 5.609890 5.879014 5.878574 18 H 4.161704 5.494612 5.546237 6.097509 6.097142 19 H 4.491782 5.897558 6.221316 6.515478 6.263006 20 H 4.491905 5.897857 6.221679 6.263819 6.515302 21 O 4.697467 6.018039 6.705571 6.312978 6.312424 22 C 6.007237 7.260695 8.022231 7.477826 7.477186 23 H 6.709726 8.033995 8.713161 8.302758 8.302114 24 H 6.293415 7.470108 8.284394 7.739577 7.527330 25 H 6.293568 7.470388 8.284741 7.528277 7.739208 26 H 5.243076 6.146545 7.117821 6.169317 6.168727 27 H 5.828487 6.225346 7.307563 6.015111 6.014615 28 H 6.913173 6.616521 7.632881 6.035625 6.296385 29 H 7.182884 7.187284 8.263645 6.812849 6.812545 30 H 6.913347 6.616615 7.632928 6.296699 6.035479 16 17 18 19 20 16 O 0.000000 17 C 1.449862 0.000000 18 H 2.008435 1.089124 0.000000 19 H 2.095685 1.089627 1.792941 0.000000 20 H 2.095683 1.089627 1.792941 1.792056 0.000000 21 O 2.820205 2.708272 3.796490 2.511181 2.511149 22 C 4.250165 4.012908 5.080175 3.660227 3.660277 23 H 4.667671 4.083189 5.067819 3.633428 3.633424 24 H 4.750920 4.646158 5.708341 4.123944 4.497719 25 H 4.751050 4.646338 5.708541 4.497810 4.124219 26 H 4.582732 5.122781 6.177129 4.999352 4.999476 27 H 6.133621 7.029564 7.996956 7.014773 7.014951 28 H 8.192103 9.384650 10.184292 9.597399 9.428905 29 H 8.001225 9.035326 9.945462 9.064610 9.064764 30 H 8.192185 9.384660 10.184314 9.428663 9.597603 21 22 23 24 25 21 O 0.000000 22 C 1.430004 0.000000 23 H 2.016470 1.089644 0.000000 24 H 2.090007 1.096261 1.785814 0.000000 25 H 2.090011 1.096263 1.785804 1.797841 0.000000 26 H 2.702025 2.522401 3.606848 2.329298 2.329280 27 H 4.948813 4.876042 5.952008 4.537244 4.537261 28 H 7.823356 8.004561 9.086833 7.786023 7.576466 29 H 7.097307 7.023853 8.090583 6.628714 6.628671 30 H 7.823329 8.004440 9.086703 7.576245 7.785948 26 27 28 29 30 26 H 0.000000 27 H 2.362554 0.000000 28 H 5.512603 3.294797 0.000000 29 H 4.522588 2.164130 1.797460 0.000000 30 H 5.512508 3.294668 1.791265 1.797484 0.000000 Stoichiometry C11H15O4(1+) Framework group C1[X(C11H15O4)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.960140 -0.753319 -0.000021 2 8 0 -3.620360 -0.197360 0.000046 3 6 0 -2.583545 -0.984685 0.000011 4 6 0 -1.281870 -0.491334 -0.000026 5 6 0 -0.215511 -1.435278 -0.000006 6 6 0 1.099825 -1.014729 -0.000037 7 6 0 1.385756 0.389973 -0.000080 8 6 0 0.298747 1.342611 -0.000112 9 6 0 -1.006641 0.905526 -0.000090 10 1 0 -1.830956 1.605998 -0.000141 11 8 0 0.700876 2.622253 -0.000197 12 6 0 -0.292637 3.651060 0.000278 13 1 0 0.261732 4.588871 0.000570 14 1 0 -0.918079 3.591885 -0.898089 15 1 0 -0.917915 3.591212 0.898714 16 8 0 2.572221 0.953679 -0.000142 17 6 0 3.857654 0.283036 0.000079 18 1 0 4.575139 1.102430 0.000124 19 1 0 3.968081 -0.326988 0.896162 20 1 0 3.968326 -0.327104 -0.895894 21 8 0 2.173961 -1.838264 -0.000059 22 6 0 1.958292 -3.251911 0.000150 23 1 0 2.952216 -3.698498 0.000204 24 1 0 1.414880 -3.565517 0.899117 25 1 0 1.414876 -3.565788 -0.898724 26 1 0 -0.447404 -2.493536 0.000015 27 1 0 -2.769874 -2.060178 0.000022 28 1 0 -5.460417 -0.382524 -0.895600 29 1 0 -4.923342 -1.845632 -0.000207 30 1 0 -5.460417 -0.382788 0.895665 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7542719 0.4073349 0.2663061 Standard basis: 6-31G(d) (6D, 7F) There are 255 symmetry adapted cartesian basis functions of A symmetry. There are 255 symmetry adapted basis functions of A symmetry. 255 basis functions, 480 primitive gaussians, 255 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1016.0797343108 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 255 RedAO= T EigKep= 3.63D-04 NBF= 255 NBsUse= 255 1.00D-06 EigRej= -1.00D+00 NBFU= 255 Initial guess from the checkpoint file: "/scratch/webmo-13362/537551/Gau-24135.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000008 -0.000002 0.000001 Ang= -0.00 deg. 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. SCF Done: E(RB3LYP) = -728.805006936 A.U. after 6 cycles NFock= 6 Conv=0.92D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000273 0.000003027 -0.000007126 2 8 -0.000003370 0.000001569 0.000004023 3 6 0.000000509 -0.000000948 -0.000004377 4 6 0.000000573 -0.000000985 0.000000586 5 6 -0.000000588 0.000000015 -0.000001468 6 6 -0.000000839 0.000001288 0.000001244 7 6 0.000000536 0.000003245 -0.000002252 8 6 0.000000495 0.000004728 0.000000707 9 6 -0.000000390 -0.000001507 -0.000000752 10 1 0.000000060 -0.000000490 0.000000123 11 8 -0.000000752 -0.000007627 -0.000000356 12 6 0.000000939 0.000004279 0.000000852 13 1 -0.000000089 0.000000461 0.000000125 14 1 0.000000365 -0.000000514 -0.000000729 15 1 -0.000000584 -0.000000669 0.000000849 16 8 0.000000504 -0.000002181 0.000002278 17 6 -0.000000974 0.000001093 -0.000001648 18 1 0.000000374 0.000000057 0.000000126 19 1 0.000000428 -0.000000339 -0.000000022 20 1 0.000000340 -0.000000040 -0.000000169 21 8 0.000000956 -0.000001828 -0.000000266 22 6 -0.000000726 0.000002284 0.000000940 23 1 0.000000199 -0.000000541 -0.000000255 24 1 0.000000754 -0.000000583 -0.000000255 25 1 -0.000000404 -0.000000533 -0.000000164 26 1 -0.000000268 -0.000000258 0.000000121 27 1 0.000000353 0.000000585 0.000000062 28 1 0.000002663 -0.000005666 0.000002294 29 1 -0.000004981 -0.000002373 0.000003482 30 1 0.000003645 0.000004450 0.000002030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007627 RMS 0.000002096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008799 RMS 0.000001482 Search for a local minimum. Step number 21 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -6.40D-09 DEPred=-4.60D-09 R= 1.39D+00 Trust test= 1.39D+00 RLast= 4.39D-03 DXMaxT set to 4.60D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00006 0.00174 0.00642 0.01282 0.01494 Eigenvalues --- 0.01543 0.01694 0.01818 0.01852 0.01930 Eigenvalues --- 0.01973 0.02020 0.02060 0.02099 0.02133 Eigenvalues --- 0.02205 0.02294 0.02364 0.03651 0.10066 Eigenvalues --- 0.10076 0.10126 0.10153 0.10667 0.10687 Eigenvalues --- 0.10747 0.10792 0.15522 0.15963 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16022 0.16052 0.16159 Eigenvalues --- 0.16852 0.17731 0.22359 0.23452 0.23503 Eigenvalues --- 0.23970 0.24970 0.24999 0.25000 0.25001 Eigenvalues --- 0.25006 0.25195 0.26800 0.30552 0.32299 Eigenvalues --- 0.34101 0.34104 0.34106 0.34228 0.34591 Eigenvalues --- 0.34797 0.34855 0.34874 0.34883 0.34917 Eigenvalues --- 0.35590 0.35795 0.36823 0.37625 0.38279 Eigenvalues --- 0.39958 0.40916 0.40947 0.41042 0.41351 Eigenvalues --- 0.43604 0.46776 0.47114 0.49389 0.53796 Eigenvalues --- 0.56917 0.58148 0.65476 0.72953 Eigenvalue 1 is 5.99D-05 Eigenvector: D2 D3 D1 D5 D4 1 0.58488 0.56554 0.56470 -0.09554 -0.08557 A3 A1 D6 D7 D8 1 -0.02559 0.02394 -0.02209 -0.02170 -0.01180 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.15313653D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.24243 -0.24243 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017023 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74115 -0.00000 0.00001 0.00001 0.00002 2.74117 R2 2.06130 -0.00001 -0.00001 -0.00002 -0.00002 2.06128 R3 2.06534 -0.00001 -0.00000 -0.00002 -0.00002 2.06532 R4 2.06130 -0.00001 -0.00000 -0.00002 -0.00002 2.06128 R5 2.46018 -0.00000 -0.00001 -0.00001 -0.00002 2.46016 R6 2.63056 -0.00000 0.00000 0.00000 0.00001 2.63057 R7 2.06266 0.00000 0.00000 0.00000 0.00000 2.06267 R8 2.69122 -0.00000 -0.00000 -0.00000 -0.00000 2.69122 R9 2.69043 0.00000 -0.00000 -0.00000 -0.00000 2.69043 R10 2.60958 0.00000 0.00000 0.00000 0.00000 2.60959 R11 2.04727 -0.00000 -0.00000 -0.00000 -0.00000 2.04727 R12 2.70894 -0.00000 -0.00000 -0.00000 -0.00001 2.70893 R13 2.55776 0.00000 0.00000 0.00000 0.00000 2.55776 R14 2.73136 -0.00000 -0.00000 -0.00000 -0.00000 2.73136 R15 2.48229 0.00000 0.00000 0.00000 0.00001 2.48229 R16 2.60143 0.00000 0.00000 0.00000 0.00000 2.60144 R17 2.53476 0.00000 0.00000 0.00000 0.00000 2.53477 R18 2.04419 -0.00000 0.00000 -0.00000 -0.00000 2.04419 R19 2.70271 -0.00000 -0.00000 -0.00000 -0.00000 2.70271 R20 2.05869 0.00000 0.00000 0.00000 0.00000 2.05869 R21 2.07159 -0.00000 -0.00000 -0.00000 -0.00000 2.07159 R22 2.07159 0.00000 0.00000 0.00000 0.00000 2.07159 R23 2.73984 -0.00000 -0.00000 -0.00000 -0.00001 2.73984 R24 2.05815 0.00000 0.00000 0.00000 0.00000 2.05815 R25 2.05910 0.00000 -0.00000 0.00000 0.00000 2.05910 R26 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 R27 2.70232 -0.00000 -0.00000 -0.00000 -0.00000 2.70231 R28 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R29 2.07163 0.00000 -0.00000 0.00000 0.00000 2.07163 R30 2.07164 -0.00000 0.00000 0.00000 0.00000 2.07164 A1 1.86854 0.00000 -0.00003 0.00000 -0.00003 1.86851 A2 1.93046 -0.00000 -0.00000 -0.00002 -0.00002 1.93044 A3 1.86856 -0.00000 0.00002 -0.00001 0.00001 1.86856 A4 1.93375 0.00000 -0.00000 0.00001 0.00001 1.93377 A5 1.92662 0.00000 0.00000 0.00001 0.00002 1.92663 A6 1.93379 -0.00000 0.00001 0.00000 0.00001 1.93381 A7 2.09878 -0.00001 0.00001 -0.00002 -0.00001 2.09878 A8 2.12984 -0.00000 0.00000 0.00000 0.00000 2.12984 A9 2.04872 0.00000 0.00000 0.00001 0.00001 2.04873 A10 2.10463 0.00000 -0.00001 -0.00001 -0.00001 2.10461 A11 2.05473 0.00000 -0.00000 0.00000 -0.00000 2.05473 A12 2.12762 -0.00000 0.00000 -0.00000 -0.00000 2.12762 A13 2.10083 0.00000 0.00000 0.00000 0.00000 2.10084 A14 2.10756 -0.00000 -0.00000 -0.00000 -0.00000 2.10755 A15 2.07966 0.00000 0.00000 0.00000 0.00000 2.07966 A16 2.09597 0.00000 -0.00000 -0.00000 -0.00000 2.09597 A17 2.08106 -0.00000 0.00000 -0.00000 0.00000 2.08106 A18 2.17804 0.00000 -0.00000 0.00000 -0.00000 2.17803 A19 2.02409 -0.00000 0.00000 -0.00000 0.00000 2.02409 A20 2.08960 0.00000 -0.00000 0.00000 0.00000 2.08960 A21 2.21515 -0.00000 0.00000 -0.00000 -0.00000 2.21515 A22 1.97844 0.00000 0.00000 -0.00000 -0.00000 1.97844 A23 2.09888 -0.00000 0.00000 -0.00000 0.00000 2.09888 A24 1.98593 0.00000 0.00000 0.00000 0.00000 1.98593 A25 2.19837 0.00000 -0.00000 -0.00000 -0.00000 2.19837 A26 2.08844 -0.00000 -0.00000 -0.00000 -0.00000 2.08843 A27 2.08061 0.00000 0.00000 0.00000 0.00000 2.08061 A28 2.11414 0.00000 -0.00000 -0.00000 -0.00000 2.11414 A29 2.06917 0.00000 0.00000 0.00000 0.00000 2.06917 A30 1.83977 0.00000 0.00000 0.00000 0.00000 1.83977 A31 1.93609 0.00000 0.00000 0.00000 0.00000 1.93609 A32 1.93609 0.00000 0.00000 0.00000 0.00000 1.93609 A33 1.91454 0.00000 0.00000 0.00000 0.00000 1.91455 A34 1.91456 -0.00000 -0.00000 -0.00001 -0.00001 1.91455 A35 1.92118 -0.00000 -0.00000 -0.00000 -0.00000 1.92118 A36 2.21717 -0.00000 -0.00000 -0.00001 -0.00001 2.21716 A37 1.80911 0.00000 0.00000 0.00000 0.00000 1.80911 A38 1.92723 0.00000 0.00000 0.00000 0.00000 1.92724 A39 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A40 1.93307 -0.00000 -0.00000 -0.00000 -0.00000 1.93307 A41 1.93307 -0.00000 -0.00000 -0.00000 -0.00000 1.93307 A42 1.93097 -0.00000 -0.00000 -0.00000 -0.00000 1.93097 A43 2.07350 0.00000 -0.00000 0.00001 0.00001 2.07351 A44 1.84169 0.00000 0.00000 0.00000 0.00000 1.84169 A45 1.93657 0.00000 0.00000 0.00000 0.00000 1.93658 A46 1.93658 -0.00000 0.00000 0.00000 0.00000 1.93658 A47 1.91226 -0.00000 0.00000 -0.00000 -0.00000 1.91226 A48 1.91224 0.00000 -0.00000 -0.00000 -0.00000 1.91224 A49 1.92278 -0.00000 -0.00000 -0.00000 -0.00000 1.92277 D1 -2.10860 -0.00000 -0.00059 0.00008 -0.00051 -2.10911 D2 -0.00011 0.00000 -0.00062 0.00009 -0.00053 -0.00063 D3 2.10844 -0.00000 -0.00059 0.00008 -0.00052 2.10792 D4 3.14151 0.00000 0.00008 0.00005 0.00013 -3.14155 D5 -0.00010 0.00000 0.00009 0.00002 0.00012 0.00002 D6 3.14155 0.00000 0.00003 0.00001 0.00004 3.14158 D7 -0.00005 0.00000 0.00003 0.00001 0.00005 -0.00000 D8 -0.00003 0.00000 0.00001 0.00003 0.00005 0.00001 D9 3.14155 0.00000 0.00002 0.00004 0.00006 -3.14157 D10 -3.14159 -0.00000 0.00000 -0.00001 -0.00000 3.14159 D11 0.00002 -0.00000 -0.00000 -0.00001 -0.00002 0.00001 D12 0.00001 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 D13 -3.14156 -0.00000 -0.00000 -0.00002 -0.00003 -3.14159 D14 3.14158 0.00000 -0.00000 0.00000 -0.00000 3.14158 D15 -0.00003 0.00000 -0.00000 0.00001 0.00000 -0.00003 D16 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D17 3.14155 0.00000 -0.00000 0.00002 0.00002 3.14157 D18 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D19 -3.14156 -0.00000 0.00000 -0.00001 -0.00001 -3.14156 D20 3.14158 0.00000 0.00000 0.00001 0.00002 -3.14159 D21 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00002 D22 -0.00002 -0.00000 0.00000 0.00001 0.00001 -0.00001 D23 -3.14156 -0.00000 -0.00000 -0.00003 -0.00003 -3.14159 D24 3.14155 0.00000 0.00000 0.00002 0.00002 3.14157 D25 0.00000 -0.00000 -0.00000 -0.00002 -0.00002 -0.00001 D26 -0.00016 0.00000 0.00000 0.00005 0.00005 -0.00011 D27 3.14146 0.00000 0.00000 0.00004 0.00004 3.14150 D28 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 D29 -3.14156 -0.00000 -0.00001 -0.00003 -0.00003 -3.14159 D30 3.14156 0.00000 -0.00000 0.00002 0.00002 3.14158 D31 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 D32 -0.00022 0.00000 0.00003 0.00008 0.00011 -0.00012 D33 3.14141 0.00000 0.00002 0.00005 0.00008 3.14149 D34 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 D35 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D36 3.14157 0.00000 0.00001 0.00002 0.00003 -3.14159 D37 -0.00000 -0.00000 0.00001 0.00001 0.00002 0.00002 D38 -3.14118 -0.00000 -0.00007 -0.00020 -0.00028 -3.14146 D39 0.00044 -0.00000 -0.00008 -0.00022 -0.00030 0.00014 D40 3.14115 0.00000 0.00007 0.00021 0.00028 3.14144 D41 -1.07091 0.00000 0.00007 0.00022 0.00029 -1.07062 D42 1.07002 0.00000 0.00007 0.00022 0.00029 1.07031 D43 -3.14141 -0.00000 -0.00002 -0.00005 -0.00008 -3.14149 D44 -1.07040 -0.00000 -0.00002 -0.00005 -0.00007 -1.07047 D45 1.07076 -0.00000 -0.00002 -0.00005 -0.00007 1.07068 D46 -3.14148 0.00000 -0.00001 -0.00004 -0.00005 -3.14153 D47 -1.07171 -0.00000 -0.00001 -0.00004 -0.00005 -1.07176 D48 1.07195 -0.00000 -0.00001 -0.00004 -0.00005 1.07190 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000790 0.001800 YES RMS Displacement 0.000170 0.001200 YES Predicted change in Energy=-2.161882D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4506 -DE/DX = 0.0 ! ! R2 R(1,28) 1.0908 -DE/DX = 0.0 ! ! R3 R(1,29) 1.0929 -DE/DX = 0.0 ! ! R4 R(1,30) 1.0908 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3019 -DE/DX = 0.0 ! ! R6 R(3,4) 1.392 -DE/DX = 0.0 ! ! R7 R(3,27) 1.0915 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4241 -DE/DX = 0.0 ! ! R9 R(4,9) 1.4237 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3809 -DE/DX = 0.0 ! ! R11 R(5,26) 1.0834 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4335 -DE/DX = 0.0 ! ! R13 R(6,21) 1.3535 -DE/DX = 0.0 ! ! R14 R(7,8) 1.4454 -DE/DX = 0.0 ! ! R15 R(7,16) 1.3136 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3766 -DE/DX = 0.0 ! ! R17 R(8,11) 1.3413 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0817 -DE/DX = 0.0 ! ! R19 R(11,12) 1.4302 -DE/DX = 0.0 ! ! R20 R(12,13) 1.0894 -DE/DX = 0.0 ! ! R21 R(12,14) 1.0962 -DE/DX = 0.0 ! ! R22 R(12,15) 1.0962 -DE/DX = 0.0 ! ! R23 R(16,17) 1.4499 -DE/DX = 0.0 ! ! R24 R(17,18) 1.0891 -DE/DX = 0.0 ! ! R25 R(17,19) 1.0896 -DE/DX = 0.0 ! ! R26 R(17,20) 1.0896 -DE/DX = 0.0 ! ! R27 R(21,22) 1.43 -DE/DX = 0.0 ! ! R28 R(22,23) 1.0896 -DE/DX = 0.0 ! ! R29 R(22,24) 1.0963 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0963 -DE/DX = 0.0 ! ! A1 A(2,1,28) 107.0594 -DE/DX = 0.0 ! ! A2 A(2,1,29) 110.6072 -DE/DX = 0.0 ! ! A3 A(2,1,30) 107.0605 -DE/DX = 0.0 ! ! A4 A(28,1,29) 110.796 -DE/DX = 0.0 ! ! A5 A(28,1,30) 110.3871 -DE/DX = 0.0 ! ! A6 A(29,1,30) 110.7983 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.2515 -DE/DX = 0.0 ! ! A8 A(2,3,4) 122.0308 -DE/DX = 0.0 ! ! A9 A(2,3,27) 117.3829 -DE/DX = 0.0 ! ! A10 A(4,3,27) 120.5862 -DE/DX = 0.0 ! ! A11 A(3,4,5) 117.7273 -DE/DX = 0.0 ! ! A12 A(3,4,9) 121.9038 -DE/DX = 0.0 ! ! A13 A(5,4,9) 120.3689 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.7541 -DE/DX = 0.0 ! ! A15 A(4,5,26) 119.1556 -DE/DX = 0.0 ! ! A16 A(6,5,26) 120.0903 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.2361 -DE/DX = 0.0 ! ! A18 A(5,6,21) 124.7923 -DE/DX = 0.0 ! ! A19 A(7,6,21) 115.9716 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.7253 -DE/DX = 0.0 ! ! A21 A(6,7,16) 126.9186 -DE/DX = 0.0 ! ! A22 A(8,7,16) 113.3561 -DE/DX = 0.0 ! ! A23 A(7,8,9) 120.257 -DE/DX = 0.0 ! ! A24 A(7,8,11) 113.7855 -DE/DX = 0.0 ! ! A25 A(9,8,11) 125.9575 -DE/DX = 0.0 ! ! A26 A(4,9,8) 119.6586 -DE/DX = 0.0 ! ! A27 A(4,9,10) 119.2102 -DE/DX = 0.0 ! ! A28 A(8,9,10) 121.1312 -DE/DX = 0.0 ! ! A29 A(8,11,12) 118.5545 -DE/DX = 0.0 ! ! A30 A(11,12,13) 105.4112 -DE/DX = 0.0 ! ! A31 A(11,12,14) 110.9298 -DE/DX = 0.0 ! ! A32 A(11,12,15) 110.9298 -DE/DX = 0.0 ! ! A33 A(13,12,14) 109.6951 -DE/DX = 0.0 ! ! A34 A(13,12,15) 109.6961 -DE/DX = 0.0 ! ! A35 A(14,12,15) 110.0756 -DE/DX = 0.0 ! ! A36 A(7,16,17) 127.0347 -DE/DX = 0.0 ! ! A37 A(16,17,18) 103.6542 -DE/DX = 0.0 ! ! A38 A(16,17,19) 110.4223 -DE/DX = 0.0 ! ! A39 A(16,17,20) 110.4221 -DE/DX = 0.0 ! ! A40 A(18,17,19) 110.7567 -DE/DX = 0.0 ! ! A41 A(18,17,20) 110.7566 -DE/DX = 0.0 ! ! A42 A(19,17,20) 110.6365 -DE/DX = 0.0 ! ! A43 A(6,21,22) 118.8029 -DE/DX = 0.0 ! ! A44 A(21,22,23) 105.5209 -DE/DX = 0.0 ! ! A45 A(21,22,24) 110.9575 -DE/DX = 0.0 ! ! A46 A(21,22,25) 110.9578 -DE/DX = 0.0 ! ! A47 A(23,22,24) 109.5644 -DE/DX = 0.0 ! ! A48 A(23,22,25) 109.5634 -DE/DX = 0.0 ! ! A49 A(24,22,25) 110.1669 -DE/DX = 0.0 ! ! D1 D(28,1,2,3) -120.8136 -DE/DX = 0.0 ! ! D2 D(29,1,2,3) -0.0061 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) 120.8049 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -180.0048 -DE/DX = 0.0 ! ! D5 D(1,2,3,27) -0.0055 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 179.9974 -DE/DX = 0.0 ! ! D7 D(2,3,4,9) -0.003 -DE/DX = 0.0 ! ! D8 D(27,3,4,5) -0.0019 -DE/DX = 0.0 ! ! D9 D(27,3,4,9) -180.0023 -DE/DX = 0.0 ! ! D10 D(3,4,5,6) 180.0002 -DE/DX = 0.0 ! ! D11 D(3,4,5,26) 0.0013 -DE/DX = 0.0 ! ! D12 D(9,4,5,6) 0.0006 -DE/DX = 0.0 ! ! D13 D(9,4,5,26) -179.9983 -DE/DX = 0.0 ! ! D14 D(3,4,9,8) 179.9994 -DE/DX = 0.0 ! ! D15 D(3,4,9,10) -0.0018 -DE/DX = 0.0 ! ! D16 D(5,4,9,8) -0.0011 -DE/DX = 0.0 ! ! D17 D(5,4,9,10) 179.9978 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.0004 -DE/DX = 0.0 ! ! D19 D(4,5,6,21) -179.998 -DE/DX = 0.0 ! ! D20 D(26,5,6,7) -180.0007 -DE/DX = 0.0 ! ! D21 D(26,5,6,21) 0.0008 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.0009 -DE/DX = 0.0 ! ! D23 D(5,6,7,16) -179.9984 -DE/DX = 0.0 ! ! D24 D(21,6,7,8) 179.9976 -DE/DX = 0.0 ! ! D25 D(21,6,7,16) 0.0002 -DE/DX = 0.0 ! ! D26 D(5,6,21,22) -0.0092 -DE/DX = 0.0 ! ! D27 D(7,6,21,22) 179.9923 -DE/DX = 0.0 ! ! D28 D(6,7,8,9) 0.0005 -DE/DX = 0.0 ! ! D29 D(6,7,8,11) -179.9979 -DE/DX = 0.0 ! ! D30 D(16,7,8,9) 179.9983 -DE/DX = 0.0 ! ! D31 D(16,7,8,11) -0.0001 -DE/DX = 0.0 ! ! D32 D(6,7,16,17) -0.0129 -DE/DX = 0.0 ! ! D33 D(8,7,16,17) 179.9895 -DE/DX = 0.0 ! ! D34 D(7,8,9,4) 0.0005 -DE/DX = 0.0 ! ! D35 D(7,8,9,10) -179.9983 -DE/DX = 0.0 ! ! D36 D(11,8,9,4) -180.0013 -DE/DX = 0.0 ! ! D37 D(11,8,9,10) -0.0002 -DE/DX = 0.0 ! ! D38 D(7,8,11,12) -179.9766 -DE/DX = 0.0 ! ! D39 D(9,8,11,12) 0.0252 -DE/DX = 0.0 ! ! D40 D(8,11,12,13) 179.9749 -DE/DX = 0.0 ! ! D41 D(8,11,12,14) -61.3588 -DE/DX = 0.0 ! ! D42 D(8,11,12,15) 61.3075 -DE/DX = 0.0 ! ! D43 D(7,16,17,18) -179.9897 -DE/DX = 0.0 ! ! D44 D(7,16,17,19) -61.3292 -DE/DX = 0.0 ! ! D45 D(7,16,17,20) 61.3499 -DE/DX = 0.0 ! ! D46 D(6,21,22,23) -179.9937 -DE/DX = 0.0 ! ! D47 D(6,21,22,24) -61.4042 -DE/DX = 0.0 ! ! D48 D(6,21,22,25) 61.418 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021200 0.003345 -0.001769 2 8 0 0.017332 -0.032843 1.447820 3 6 0 1.158286 -0.010086 2.074374 4 6 0 1.238424 -0.043195 3.463702 5 6 0 2.534349 -0.014260 4.053528 6 6 0 2.686491 -0.044478 5.425720 7 6 0 1.521072 -0.105669 6.258186 8 6 0 0.208800 -0.134753 5.653039 9 6 0 0.075801 -0.103935 4.283205 10 1 0 -0.899313 -0.125051 3.815377 11 8 0 -0.795147 -0.191824 6.540746 12 6 0 -2.138819 -0.225491 6.051946 13 1 0 -2.768770 -0.270185 6.939628 14 1 0 -2.370255 0.680579 5.479917 15 1 0 -2.308366 -1.114556 5.433434 16 8 0 1.490060 -0.140564 7.570925 17 6 0 2.625841 -0.125329 8.471964 18 1 0 2.170409 -0.166429 9.460439 19 1 0 3.258063 -0.996273 8.301558 20 1 0 3.197221 0.794148 8.347970 21 8 0 3.875698 -0.020588 6.071626 22 6 0 5.077914 0.040129 5.299679 23 1 0 5.890441 0.049031 6.025658 24 1 0 5.173319 -0.839699 4.652695 25 1 0 5.112321 0.956511 4.698968 26 1 0 3.405623 0.032010 3.411325 27 1 0 2.063854 0.036470 1.466768 28 1 0 -0.593930 0.887520 -0.284683 29 1 0 0.990623 0.048636 -0.412457 30 1 0 -0.532670 -0.902098 -0.331007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450552 0.000000 3 C 2.387831 1.301870 0.000000 4 C 3.687588 2.356895 1.392031 0.000000 5 C 4.793388 3.622905 2.410522 1.424132 0.000000 6 C 6.065600 4.790432 3.683492 2.438527 1.380931 7 C 6.448063 5.040452 4.200599 2.809436 2.428085 8 C 5.661167 4.210809 3.704579 2.421096 2.825089 9 C 4.287414 2.836879 2.461609 1.423716 2.470881 10 H 3.918950 2.540486 2.697781 2.168016 3.443693 11 O 6.591023 5.159777 4.878259 3.691301 4.159727 12 C 6.417487 5.087640 5.170917 4.258874 5.086923 13 H 7.470405 6.162682 6.257805 5.309538 6.043024 14 H 6.002131 4.739973 4.952307 4.196610 5.154854 15 H 6.001854 4.739629 4.951849 4.196114 5.154287 16 O 7.723361 6.298647 5.508100 4.116076 3.671317 17 C 8.878486 7.493429 6.564766 5.197534 4.420778 18 H 9.714183 8.297931 7.456728 6.069979 5.421281 19 H 8.983208 7.642268 6.645257 5.328428 4.419713 20 H 8.983415 7.642493 6.645454 5.328612 4.419859 21 O 7.216128 6.022186 4.833473 3.709042 2.423216 22 C 7.355791 6.360161 5.076278 4.256694 2.832945 23 H 8.442716 7.446927 6.165179 5.311627 3.893155 24 H 7.025510 6.124251 4.843190 4.187066 2.829225 25 H 7.025559 6.124353 4.843262 4.187167 2.829298 26 H 4.836645 3.916641 2.615288 2.169135 1.083367 27 H 2.550519 2.047783 1.091515 2.162273 2.629690 28 H 1.090792 2.054818 3.072639 4.274827 5.423967 29 H 1.092933 2.101086 2.493167 3.885157 4.725681 30 H 1.090791 2.054830 3.072600 4.274845 5.423929 6 7 8 9 10 6 C 0.000000 7 C 1.433507 0.000000 8 C 2.489734 1.445375 0.000000 9 C 2.850364 2.447317 1.376620 0.000000 10 H 3.931626 3.438888 2.145928 1.081737 0.000000 11 O 3.658797 2.334981 1.341340 2.421315 2.728176 12 C 4.869141 3.667655 2.382997 2.836858 2.559043 13 H 5.665927 4.346743 3.246471 3.895614 3.643745 14 H 5.108749 4.045531 2.710399 2.833861 2.362922 15 H 5.108201 4.045079 2.710048 2.833484 2.362764 16 O 2.458166 1.313569 2.306502 3.579186 4.451234 17 C 3.047920 2.474210 3.713289 4.903964 5.840420 18 H 4.069419 3.267990 4.283131 5.585253 6.425857 19 H 3.082702 2.825895 4.129755 5.202905 6.178075 20 H 3.082805 2.826012 4.129913 5.203089 6.178262 21 O 1.353507 2.363537 3.692478 4.200549 5.282263 22 C 2.396237 3.686613 4.885051 5.106380 6.160981 23 H 3.260977 4.378286 5.696812 6.072033 7.142577 24 H 2.722914 4.056514 5.113129 5.163581 6.171603 25 H 2.723013 4.056655 5.113279 5.163713 6.171729 26 H 2.140278 3.416885 3.908039 3.444760 4.326707 27 H 4.008432 4.824157 4.582074 3.450273 3.784496 28 H 6.651202 6.947575 6.078319 4.721983 4.234272 29 H 6.080209 6.693478 6.118424 4.786378 4.634286 30 H 6.651196 6.947634 6.078437 4.722102 4.234469 11 12 13 14 15 11 O 0.000000 12 C 1.430214 0.000000 13 H 2.015052 1.089410 0.000000 14 H 2.089835 1.096241 1.787043 0.000000 15 H 2.089834 1.096239 1.787052 1.796803 0.000000 16 O 2.507203 3.934879 4.307316 4.466388 4.466046 17 C 3.929018 5.344951 5.609890 5.879014 5.878574 18 H 4.161704 5.494612 5.546237 6.097509 6.097142 19 H 4.491782 5.897558 6.221316 6.515478 6.263006 20 H 4.491905 5.897857 6.221679 6.263819 6.515302 21 O 4.697467 6.018039 6.705571 6.312978 6.312424 22 C 6.007237 7.260695 8.022231 7.477826 7.477186 23 H 6.709726 8.033995 8.713161 8.302758 8.302114 24 H 6.293415 7.470108 8.284394 7.739577 7.527330 25 H 6.293568 7.470388 8.284741 7.528277 7.739208 26 H 5.243076 6.146545 7.117821 6.169317 6.168727 27 H 5.828487 6.225346 7.307563 6.015111 6.014615 28 H 6.913173 6.616521 7.632881 6.035625 6.296385 29 H 7.182884 7.187284 8.263645 6.812849 6.812545 30 H 6.913347 6.616615 7.632928 6.296699 6.035479 16 17 18 19 20 16 O 0.000000 17 C 1.449862 0.000000 18 H 2.008435 1.089124 0.000000 19 H 2.095685 1.089627 1.792941 0.000000 20 H 2.095683 1.089627 1.792941 1.792056 0.000000 21 O 2.820205 2.708272 3.796490 2.511181 2.511149 22 C 4.250165 4.012908 5.080175 3.660227 3.660277 23 H 4.667671 4.083189 5.067819 3.633428 3.633424 24 H 4.750920 4.646158 5.708341 4.123944 4.497719 25 H 4.751050 4.646338 5.708541 4.497810 4.124219 26 H 4.582732 5.122781 6.177129 4.999352 4.999476 27 H 6.133621 7.029564 7.996956 7.014773 7.014951 28 H 8.192103 9.384650 10.184292 9.597399 9.428905 29 H 8.001225 9.035326 9.945462 9.064610 9.064764 30 H 8.192185 9.384660 10.184314 9.428663 9.597603 21 22 23 24 25 21 O 0.000000 22 C 1.430004 0.000000 23 H 2.016470 1.089644 0.000000 24 H 2.090007 1.096261 1.785814 0.000000 25 H 2.090011 1.096263 1.785804 1.797841 0.000000 26 H 2.702025 2.522401 3.606848 2.329298 2.329280 27 H 4.948813 4.876042 5.952008 4.537244 4.537261 28 H 7.823356 8.004561 9.086833 7.786023 7.576466 29 H 7.097307 7.023853 8.090583 6.628714 6.628671 30 H 7.823329 8.004440 9.086703 7.576245 7.785948 26 27 28 29 30 26 H 0.000000 27 H 2.362554 0.000000 28 H 5.512603 3.294797 0.000000 29 H 4.522588 2.164130 1.797460 0.000000 30 H 5.512508 3.294668 1.791265 1.797484 0.000000 Stoichiometry C11H15O4(1+) Framework group C1[X(C11H15O4)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.960140 -0.753319 -0.000021 2 8 0 -3.620360 -0.197360 0.000046 3 6 0 -2.583545 -0.984685 0.000011 4 6 0 -1.281870 -0.491334 -0.000026 5 6 0 -0.215511 -1.435278 -0.000006 6 6 0 1.099825 -1.014729 -0.000037 7 6 0 1.385756 0.389973 -0.000080 8 6 0 0.298747 1.342611 -0.000112 9 6 0 -1.006641 0.905526 -0.000090 10 1 0 -1.830956 1.605998 -0.000141 11 8 0 0.700876 2.622253 -0.000197 12 6 0 -0.292637 3.651060 0.000278 13 1 0 0.261732 4.588871 0.000570 14 1 0 -0.918079 3.591885 -0.898089 15 1 0 -0.917915 3.591212 0.898714 16 8 0 2.572221 0.953679 -0.000142 17 6 0 3.857654 0.283036 0.000079 18 1 0 4.575139 1.102430 0.000124 19 1 0 3.968081 -0.326988 0.896162 20 1 0 3.968326 -0.327104 -0.895894 21 8 0 2.173961 -1.838264 -0.000059 22 6 0 1.958292 -3.251911 0.000150 23 1 0 2.952216 -3.698498 0.000204 24 1 0 1.414880 -3.565517 0.899117 25 1 0 1.414876 -3.565788 -0.898724 26 1 0 -0.447404 -2.493536 0.000015 27 1 0 -2.769874 -2.060178 0.000022 28 1 0 -5.460417 -0.382524 -0.895600 29 1 0 -4.923342 -1.845632 -0.000207 30 1 0 -5.460417 -0.382788 0.895665 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7542719 0.4073349 0.2663061 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.37510 -19.33567 -19.31683 -19.30751 -10.44440 Alpha occ. eigenvalues -- -10.42404 -10.40216 -10.39659 -10.39136 -10.36271 Alpha occ. eigenvalues -- -10.35815 -10.35693 -10.35172 -10.35013 -10.33910 Alpha occ. eigenvalues -- -1.26063 -1.23046 -1.20258 -1.19125 -1.00921 Alpha occ. eigenvalues -- -0.94261 -0.90388 -0.88911 -0.85836 -0.83654 Alpha occ. eigenvalues -- -0.82806 -0.78309 -0.74238 -0.72902 -0.68838 Alpha occ. eigenvalues -- -0.68397 -0.66315 -0.64525 -0.63104 -0.62871 Alpha occ. eigenvalues -- -0.62625 -0.61547 -0.59068 -0.58842 -0.58178 Alpha occ. eigenvalues -- -0.56966 -0.56594 -0.55070 -0.53885 -0.53516 Alpha occ. eigenvalues -- -0.52311 -0.51832 -0.50658 -0.48232 -0.48165 Alpha occ. eigenvalues -- -0.46807 -0.46284 -0.44799 -0.44454 -0.36606 Alpha occ. eigenvalues -- -0.35105 Alpha virt. eigenvalues -- -0.23693 -0.12267 -0.10527 -0.06616 -0.05140 Alpha virt. eigenvalues -- -0.02816 -0.02089 -0.01221 -0.00267 0.00737 Alpha virt. eigenvalues -- 0.01620 0.02235 0.02513 0.02544 0.03162 Alpha virt. eigenvalues -- 0.03170 0.04766 0.05087 0.05545 0.06018 Alpha virt. eigenvalues -- 0.06052 0.06851 0.07114 0.09277 0.10403 Alpha virt. eigenvalues -- 0.14524 0.16388 0.17674 0.20081 0.22709 Alpha virt. eigenvalues -- 0.25617 0.29136 0.31573 0.32521 0.35882 Alpha virt. eigenvalues -- 0.36526 0.36633 0.37235 0.38885 0.39648 Alpha virt. eigenvalues -- 0.40678 0.41055 0.42015 0.42237 0.42458 Alpha virt. eigenvalues -- 0.42891 0.43763 0.45046 0.46841 0.47532 Alpha virt. eigenvalues -- 0.48309 0.49279 0.51448 0.53109 0.53624 Alpha virt. eigenvalues -- 0.54136 0.54273 0.59401 0.60416 0.63883 Alpha virt. eigenvalues -- 0.65738 0.66521 0.68185 0.69559 0.70233 Alpha virt. eigenvalues -- 0.71203 0.71413 0.71726 0.72541 0.73223 Alpha virt. eigenvalues -- 0.74323 0.75247 0.75926 0.76398 0.77531 Alpha virt. eigenvalues -- 0.78810 0.79703 0.81053 0.82375 0.84270 Alpha virt. eigenvalues -- 0.84402 0.85322 0.86320 0.86716 0.88051 Alpha virt. eigenvalues -- 0.90899 0.94147 0.95216 0.96108 0.97498 Alpha virt. eigenvalues -- 0.99766 0.99841 1.01550 1.07400 1.07840 Alpha virt. eigenvalues -- 1.08523 1.13101 1.14991 1.16732 1.18886 Alpha virt. eigenvalues -- 1.20233 1.22218 1.23209 1.24071 1.25445 Alpha virt. eigenvalues -- 1.29876 1.30380 1.31735 1.35781 1.37750 Alpha virt. eigenvalues -- 1.39452 1.40430 1.40670 1.44921 1.45669 Alpha virt. eigenvalues -- 1.48147 1.49936 1.54235 1.59688 1.60175 Alpha virt. eigenvalues -- 1.63585 1.64248 1.67119 1.68285 1.72648 Alpha virt. eigenvalues -- 1.74838 1.75315 1.77147 1.78506 1.80097 Alpha virt. eigenvalues -- 1.81045 1.81809 1.83391 1.85409 1.87709 Alpha virt. eigenvalues -- 1.89070 1.90002 1.90720 1.94227 1.94855 Alpha virt. eigenvalues -- 1.95342 1.96137 1.98662 1.99616 2.01580 Alpha virt. eigenvalues -- 2.04030 2.06462 2.09619 2.10875 2.11002 Alpha virt. eigenvalues -- 2.11952 2.12211 2.14546 2.16084 2.16797 Alpha virt. eigenvalues -- 2.18660 2.19258 2.22697 2.25262 2.25356 Alpha virt. eigenvalues -- 2.26534 2.33500 2.36345 2.38558 2.40094 Alpha virt. eigenvalues -- 2.42943 2.45299 2.51235 2.53065 2.55227 Alpha virt. eigenvalues -- 2.56371 2.59552 2.61436 2.64798 2.73702 Alpha virt. eigenvalues -- 2.75614 2.77012 2.79173 2.88183 2.90714 Alpha virt. eigenvalues -- 2.96066 3.01468 3.22116 3.29241 3.81565 Alpha virt. eigenvalues -- 3.85374 3.91976 3.94965 4.02943 4.06465 Alpha virt. eigenvalues -- 4.07395 4.11229 4.13406 4.19679 4.24438 Alpha virt. eigenvalues -- 4.29705 4.48133 4.53809 5.00262 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.945224 0.204730 -0.031595 0.005609 -0.000090 0.000001 2 O 0.204730 8.012189 0.326334 -0.046616 0.001580 -0.000059 3 C -0.031595 0.326334 4.853386 0.460616 -0.027196 0.004784 4 C 0.005609 -0.046616 0.460616 4.728958 0.427178 0.006937 5 C -0.000090 0.001580 -0.027196 0.427178 5.259630 0.442771 6 C 0.000001 -0.000059 0.004784 0.006937 0.442771 4.701548 7 C 0.000000 0.000010 0.000279 -0.019766 -0.056809 0.400573 8 C -0.000001 0.000502 0.004434 0.007088 -0.029424 -0.059129 9 C -0.000123 0.000523 -0.050826 0.426952 -0.070996 -0.024413 10 H -0.000245 0.008729 -0.011451 -0.034225 0.005391 -0.000003 11 O 0.000000 -0.000000 -0.000069 0.002706 0.000314 0.002887 12 C 0.000000 -0.000004 -0.000016 0.000537 0.000031 -0.000129 13 H 0.000000 -0.000000 -0.000000 -0.000002 0.000000 0.000005 14 H -0.000000 -0.000000 -0.000003 -0.000047 -0.000006 -0.000003 15 H -0.000000 -0.000000 -0.000003 -0.000047 -0.000006 -0.000003 16 O -0.000000 -0.000000 -0.000001 -0.000215 0.004624 -0.052010 17 C 0.000000 -0.000000 0.000000 -0.000006 0.000242 -0.006839 18 H 0.000000 0.000000 -0.000000 -0.000001 0.000020 0.000048 19 H 0.000000 0.000000 0.000000 0.000001 -0.000067 0.002960 20 H 0.000000 0.000000 0.000000 0.000001 -0.000067 0.002959 21 O -0.000000 0.000000 -0.000062 0.003186 -0.062564 0.287690 22 C 0.000000 -0.000000 -0.000015 0.000514 -0.006251 -0.041450 23 H 0.000000 0.000000 -0.000000 -0.000000 0.000014 0.003102 24 H 0.000000 0.000000 -0.000007 -0.000097 0.005533 -0.005804 25 H 0.000000 0.000000 -0.000007 -0.000097 0.005531 -0.005805 26 H -0.000006 0.000065 -0.007327 -0.038087 0.350648 -0.035818 27 H -0.008233 -0.043956 0.345326 -0.048758 -0.004949 0.000066 28 H 0.379834 -0.029225 0.000803 -0.000128 0.000004 -0.000000 29 H 0.363645 -0.026824 -0.005664 -0.000045 -0.000014 0.000000 30 H 0.379833 -0.029225 0.000802 -0.000128 0.000004 -0.000000 7 8 9 10 11 12 1 C 0.000000 -0.000001 -0.000123 -0.000245 0.000000 0.000000 2 O 0.000010 0.000502 0.000523 0.008729 -0.000000 -0.000004 3 C 0.000279 0.004434 -0.050826 -0.011451 -0.000069 -0.000016 4 C -0.019766 0.007088 0.426952 -0.034225 0.002706 0.000537 5 C -0.056809 -0.029424 -0.070996 0.005391 0.000314 0.000031 6 C 0.400573 -0.059129 -0.024413 -0.000003 0.002887 -0.000129 7 C 4.794314 0.429666 -0.079572 0.003370 -0.057755 0.005410 8 C 0.429666 4.644561 0.473507 -0.039295 0.315228 -0.042648 9 C -0.079572 0.473507 5.237284 0.357081 -0.065347 -0.004872 10 H 0.003370 -0.039295 0.357081 0.519238 -0.006680 0.007143 11 O -0.057755 0.315228 -0.065347 -0.006680 8.161044 0.231099 12 C 0.005410 -0.042648 -0.004872 0.007143 0.231099 4.920296 13 H 0.000102 0.003060 0.000007 -0.000139 -0.030096 0.389272 14 H -0.000515 -0.006689 0.006192 0.001604 -0.032320 0.365902 15 H -0.000515 -0.006691 0.006201 0.001603 -0.032319 0.365889 16 O 0.325598 -0.068956 0.003795 -0.000037 -0.004647 0.000064 17 C -0.027576 0.004721 -0.000129 0.000002 -0.000033 0.000006 18 H 0.001586 0.000027 0.000005 -0.000000 0.000017 -0.000002 19 H -0.003890 -0.000350 0.000004 -0.000000 -0.000005 0.000000 20 H -0.003889 -0.000351 0.000004 -0.000000 -0.000005 0.000000 21 O -0.055437 0.002439 0.000254 0.000001 -0.000006 0.000000 22 C 0.004492 -0.000125 0.000027 -0.000000 0.000000 -0.000000 23 H 0.000013 0.000004 0.000000 -0.000000 -0.000000 0.000000 24 H -0.000325 -0.000005 -0.000003 0.000000 0.000000 0.000000 25 H -0.000326 -0.000005 -0.000003 0.000000 0.000000 0.000000 26 H 0.003101 0.000114 0.005047 -0.000111 0.000001 -0.000000 27 H 0.000003 -0.000020 0.006540 0.000228 0.000000 -0.000000 28 H -0.000000 -0.000000 -0.000001 0.000002 0.000000 -0.000000 29 H 0.000000 0.000001 0.000077 0.000021 -0.000000 -0.000000 30 H -0.000000 -0.000000 -0.000001 0.000002 0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 2 O -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 3 C -0.000000 -0.000003 -0.000003 -0.000001 0.000000 -0.000000 4 C -0.000002 -0.000047 -0.000047 -0.000215 -0.000006 -0.000001 5 C 0.000000 -0.000006 -0.000006 0.004624 0.000242 0.000020 6 C 0.000005 -0.000003 -0.000003 -0.052010 -0.006839 0.000048 7 C 0.000102 -0.000515 -0.000515 0.325598 -0.027576 0.001586 8 C 0.003060 -0.006689 -0.006691 -0.068956 0.004721 0.000027 9 C 0.000007 0.006192 0.006201 0.003795 -0.000129 0.000005 10 H -0.000139 0.001604 0.001603 -0.000037 0.000002 -0.000000 11 O -0.030096 -0.032320 -0.032319 -0.004647 -0.000033 0.000017 12 C 0.389272 0.365902 0.365889 0.000064 0.000006 -0.000002 13 H 0.482841 -0.027011 -0.027002 -0.000001 -0.000001 -0.000000 14 H -0.027011 0.563444 -0.043604 -0.000008 0.000000 0.000000 15 H -0.027002 -0.043604 0.563454 -0.000008 0.000000 0.000000 16 O -0.000001 -0.000008 -0.000008 8.127173 0.204063 -0.031344 17 C -0.000001 0.000000 0.000000 0.204063 4.927793 0.379815 18 H -0.000000 0.000000 0.000000 -0.031344 0.379815 0.498435 19 H 0.000000 -0.000000 0.000000 -0.026172 0.373040 -0.028034 20 H 0.000000 0.000000 -0.000000 -0.026172 0.373041 -0.028034 21 O -0.000000 0.000000 0.000000 -0.001999 -0.005312 0.000727 22 C 0.000000 0.000000 0.000000 -0.000092 0.000206 -0.000022 23 H -0.000000 -0.000000 -0.000000 -0.000004 0.000034 -0.000005 24 H -0.000000 0.000000 -0.000000 -0.000003 0.000018 0.000001 25 H -0.000000 -0.000000 0.000000 -0.000003 0.000018 0.000001 26 H -0.000000 0.000000 0.000000 -0.000036 -0.000005 0.000000 27 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 28 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 29 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 3 C 0.000000 0.000000 -0.000062 -0.000015 -0.000000 -0.000007 4 C 0.000001 0.000001 0.003186 0.000514 -0.000000 -0.000097 5 C -0.000067 -0.000067 -0.062564 -0.006251 0.000014 0.005533 6 C 0.002960 0.002959 0.287690 -0.041450 0.003102 -0.005804 7 C -0.003890 -0.003889 -0.055437 0.004492 0.000013 -0.000325 8 C -0.000350 -0.000351 0.002439 -0.000125 0.000004 -0.000005 9 C 0.000004 0.000004 0.000254 0.000027 0.000000 -0.000003 10 H -0.000000 -0.000000 0.000001 -0.000000 -0.000000 0.000000 11 O -0.000005 -0.000005 -0.000006 0.000000 -0.000000 0.000000 12 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 13 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 14 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 15 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 16 O -0.026172 -0.026172 -0.001999 -0.000092 -0.000004 -0.000003 17 C 0.373040 0.373041 -0.005312 0.000206 0.000034 0.000018 18 H -0.028034 -0.028034 0.000727 -0.000022 -0.000005 0.000001 19 H 0.515630 -0.030879 0.001399 0.000112 0.000016 -0.000025 20 H -0.030879 0.515619 0.001400 0.000112 0.000016 0.000014 21 O 0.001399 0.001400 8.217817 0.231481 -0.030371 -0.032904 22 C 0.000112 0.000112 0.231481 4.918581 0.388835 0.366528 23 H 0.000016 0.000016 -0.030371 0.388835 0.485539 -0.027032 24 H -0.000025 0.000014 -0.032904 0.366528 -0.027032 0.561207 25 H 0.000014 -0.000025 -0.032904 0.366531 -0.027036 -0.044047 26 H 0.000002 0.000002 -0.007720 0.008269 -0.000150 0.001744 27 H 0.000000 0.000000 0.000001 -0.000004 0.000000 -0.000006 28 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 29 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 30 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 25 26 27 28 29 30 1 C 0.000000 -0.000006 -0.008233 0.379834 0.363645 0.379833 2 O 0.000000 0.000065 -0.043956 -0.029225 -0.026824 -0.029225 3 C -0.000007 -0.007327 0.345326 0.000803 -0.005664 0.000802 4 C -0.000097 -0.038087 -0.048758 -0.000128 -0.000045 -0.000128 5 C 0.005531 0.350648 -0.004949 0.000004 -0.000014 0.000004 6 C -0.005805 -0.035818 0.000066 -0.000000 0.000000 -0.000000 7 C -0.000326 0.003101 0.000003 -0.000000 0.000000 -0.000000 8 C -0.000005 0.000114 -0.000020 -0.000000 0.000001 -0.000000 9 C -0.000003 0.005047 0.006540 -0.000001 0.000077 -0.000001 10 H 0.000000 -0.000111 0.000228 0.000002 0.000021 0.000002 11 O 0.000000 0.000001 0.000000 0.000000 -0.000000 0.000000 12 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 13 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 14 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 15 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 16 O -0.000003 -0.000036 -0.000000 0.000000 0.000000 0.000000 17 C 0.000018 -0.000005 0.000000 -0.000000 0.000000 -0.000000 18 H 0.000001 0.000000 -0.000000 -0.000000 0.000000 -0.000000 19 H 0.000014 0.000002 0.000000 0.000000 -0.000000 -0.000000 20 H -0.000025 0.000002 0.000000 -0.000000 -0.000000 0.000000 21 O -0.032904 -0.007720 0.000001 0.000000 -0.000000 0.000000 22 C 0.366531 0.008269 -0.000004 -0.000000 0.000000 -0.000000 23 H -0.027036 -0.000150 0.000000 0.000000 -0.000000 0.000000 24 H -0.044047 0.001744 -0.000006 0.000000 0.000000 -0.000000 25 H 0.561207 0.001744 -0.000006 -0.000000 0.000000 0.000000 26 H 0.001744 0.536624 0.006439 0.000000 0.000000 0.000000 27 H -0.000006 0.006439 0.536076 0.000007 0.012786 0.000007 28 H -0.000000 0.000000 0.000007 0.481108 -0.026289 -0.028090 29 H 0.000000 0.000000 0.012786 -0.026289 0.519623 -0.026288 30 H 0.000000 0.000000 0.000007 -0.028090 -0.026288 0.481110 Mulliken charges: 1 1 C -0.238583 2 O -0.378753 3 C 0.137476 4 C 0.117981 5 C -0.245076 6 C 0.375134 7 C 0.337859 8 C 0.368336 9 C -0.227215 10 H 0.187770 11 O -0.484015 12 C -0.237979 13 H 0.208966 14 H 0.173065 15 H 0.173053 16 O -0.453607 17 C -0.223100 18 H 0.206759 19 H 0.196242 20 H 0.196252 21 O -0.517116 22 C -0.237730 23 H 0.207024 24 H 0.175213 25 H 0.175215 26 H 0.175459 27 H 0.198453 28 H 0.221975 29 H 0.188969 30 H 0.221974 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.394336 2 O -0.378753 3 C 0.335929 4 C 0.117981 5 C -0.069617 6 C 0.375134 7 C 0.337859 8 C 0.368336 9 C -0.039445 11 O -0.484015 12 C 0.317105 16 O -0.453607 17 C 0.376152 21 O -0.517116 22 C 0.319721 Electronic spatial extent (au): = 4007.5062 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7669 Y= -3.3550 Z= 0.0009 Tot= 5.8292 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.2080 YY= -55.4270 ZZ= -86.0929 XY= 1.2876 XZ= 0.0021 YZ= 0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 30.3680 YY= 0.1490 ZZ= -30.5170 XY= 1.2876 XZ= 0.0021 YZ= 0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -117.7305 YYY= 5.1764 ZZZ= 0.0003 XYY= -2.3220 XXY= -48.1453 XXZ= 0.0018 XZZ= 0.4665 YZZ= 1.9179 YYZ= 0.0095 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1730.8345 YYYY= -1355.4277 ZZZZ= -105.3331 XXXY= 172.5522 XXXZ= 0.0161 YYYX= -85.1001 YYYZ= 0.0235 ZZZX= -0.0033 ZZZY= -0.0023 XXYY= -711.1696 XXZZ= -515.9731 YYZZ= -315.5745 XXYZ= -0.0024 YYXZ= 0.0126 ZZXY= -3.9696 N-N= 1.016079734311D+03 E-N=-3.714811227363D+03 KE= 7.221433480919D+02 B after Tr= -0.008833 0.023384 0.002017 Rot= 0.999988 0.000408 -0.000337 0.004971 Ang= 0.57 deg. Final structure in terms of initial Z-matrix: C O,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 C,4,B8,5,A7,6,D6,0 H,9,B9,4,A8,5,D7,0 O,8,B10,9,A9,4,D8,0 C,11,B11,8,A10,9,D9,0 H,12,B12,11,A11,8,D10,0 H,12,B13,11,A12,8,D11,0 H,12,B14,11,A13,8,D12,0 O,7,B15,6,A14,5,D13,0 C,16,B16,7,A15,6,D14,0 H,17,B17,16,A16,7,D15,0 H,17,B18,16,A17,7,D16,0 H,17,B19,16,A18,7,D17,0 O,6,B20,7,A19,8,D18,0 C,21,B21,6,A20,7,D19,0 H,22,B22,21,A21,6,D20,0 H,22,B23,21,A22,6,D21,0 H,22,B24,21,A23,6,D22,0 H,5,B25,6,A24,7,D23,0 H,3,B26,4,A25,5,D24,0 H,1,B27,2,A26,3,D25,0 H,1,B28,2,A27,3,D26,0 H,1,B29,2,A28,3,D27,0 Variables: B1=1.45055181 B2=1.30187017 B3=1.39203121 B4=1.4241324 B5=1.3809308 B6=1.4335072 B7=1.44537477 B8=1.42371603 B9=1.08173727 B10=1.34133951 B11=1.4302142 B12=1.08941026 B13=1.09624062 B14=1.09623909 B15=1.3135689 B16=1.4498623 B17=1.08912396 B18=1.08962698 B19=1.08962732 B20=1.35350657 B21=1.43000433 B22=1.0896439 B23=1.09626103 B24=1.09626313 B25=1.08336728 B26=1.09151453 B27=1.09079197 B28=1.09293282 B29=1.09079077 A1=120.25149925 A2=122.03081267 A3=117.7273241 A4=120.75411636 A5=119.23608525 A6=119.72527414 A7=120.36891841 A8=119.21023646 A9=125.9575379 A10=118.55446569 A11=105.41117465 A12=110.92984 A13=110.92980783 A14=126.91864383 A15=127.03472019 A16=103.654161 A17=110.4222882 A18=110.42211338 A19=115.97163683 A20=118.80290341 A21=105.52087949 A22=110.9575383 A23=110.95778162 A24=120.09025508 A25=120.58624244 A26=107.05942524 A27=110.60718464 A28=107.06047399 D1=179.99521791 D2=179.9974287 D3=-179.99983659 D4=0.00041322 D5=-0.00093383 D6=0.00058487 D7=179.99779957 D8=179.99865087 D9=0.02517771 D10=179.97487672 D11=-61.358783 D12=61.30746495 D13=-179.99840575 D14=-0.01287242 D15=-179.9896983 D16=-61.32919007 D17=61.34990827 D18=179.99764965 D19=179.99231485 D20=-179.99366912 D21=-61.40423657 D22=61.41801424 D23=179.99928739 D24=-0.00187573 D25=-120.81361625 D26=-0.00606879 D27=120.80491411 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-31G(d)\C11H15O4(1+)\ZDANOVSKAIA\25- Oct-2020\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\Cation B C1 C11H15O4(+1)\\1,1\C,-0.0211998679,0.0033445831,-0.0017687132\O,0.01733 15537,-0.0328432094,1.4478196144\C,1.1582863973,-0.0100859569,2.074373 7507\C,1.2384241118,-0.0431951141,3.4637018641\C,2.5343487334,-0.01426 0452,4.0535283168\C,2.6864905518,-0.0444778845,5.4257198698\C,1.521072 388,-0.1056686453,6.2581855327\C,0.2087997864,-0.1347534864,5.65303851 76\C,0.0758008421,-0.103934654,4.2832048689\H,-0.8993129271,-0.1250508 097,3.8153771697\O,-0.7951472861,-0.1918237926,6.5407462005\C,-2.13881 8967,-0.225490686,6.0519460104\H,-2.7687701287,-0.2701848278,6.9396276 395\H,-2.3702550085,0.6805794786,5.4799165472\H,-2.3083655614,-1.11455 56428,5.4334336019\O,1.4900603177,-0.1405642504,7.5709245833\C,2.62584 07362,-0.1253285282,8.4719636478\H,2.1704092931,-0.1664285594,9.460439 2406\H,3.2580626062,-0.9962729852,8.3015576037\H,3.1972213731,0.794148 2271,8.3479702167\O,3.8756980783,-0.0205876666,6.0716260083\C,5.077914 3221,0.0401292076,5.2996791595\H,5.8904412057,0.0490312776,6.025657562 2\H,5.1733189625,-0.8396993323,4.6526954421\H,5.112320535,0.9565105088 ,4.6989676114\H,3.405622511,0.0320098582,3.4113245199\H,2.0638536333,0 .0364698248,1.4667681886\H,-0.5939302152,0.8875201035,-0.2846834039\H, 0.9906234425,0.0486355519,-0.4124565178\H,-0.5326695397,-0.9020975801, -0.3310068655\\Version=ES64L-G16RevC.01\State=1-A\HF=-728.8050069\RMSD =9.192e-09\RMSF=2.096e-06\Dipole=0.4404468,0.0727441,-2.2495246\Quadru pole=3.1022849,-22.6439839,19.541699,0.6798449,7.7404035,-0.8284721\PG =C01 [X(C11H15O4)]\\@ The archive entry for this job was punched. WE ARE REACHING THE STAGE WHERE THE PROBLEMS WE MUST SOLVE ARE GOING TO BECOME INSOLUBLE WITHOUT COMPUTERS. I DO NOT FEAR COMPUTERS. I FEAR THE LACK OF THEM. -- ISSAC ASIMOV Job cpu time: 0 days 2 hours 19 minutes 29.7 seconds. Elapsed time: 0 days 0 hours 11 minutes 42.8 seconds. File lengths (MBytes): RWF= 47 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Sun Oct 25 19:22:46 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/537551/Gau-24135.chk" ------------------------ Cation B C1 C11H15O4(+1) ------------------------ Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0211998679,0.0033445831,-0.0017687132 O,0,0.0173315537,-0.0328432094,1.4478196144 C,0,1.1582863973,-0.0100859569,2.0743737507 C,0,1.2384241118,-0.0431951141,3.4637018641 C,0,2.5343487334,-0.014260452,4.0535283168 C,0,2.6864905518,-0.0444778845,5.4257198698 C,0,1.521072388,-0.1056686453,6.2581855327 C,0,0.2087997864,-0.1347534864,5.6530385176 C,0,0.0758008421,-0.103934654,4.2832048689 H,0,-0.8993129271,-0.1250508097,3.8153771697 O,0,-0.7951472861,-0.1918237926,6.5407462005 C,0,-2.138818967,-0.225490686,6.0519460104 H,0,-2.7687701287,-0.2701848278,6.9396276395 H,0,-2.3702550085,0.6805794786,5.4799165472 H,0,-2.3083655614,-1.1145556428,5.4334336019 O,0,1.4900603177,-0.1405642504,7.5709245833 C,0,2.6258407362,-0.1253285282,8.4719636478 H,0,2.1704092931,-0.1664285594,9.4604392406 H,0,3.2580626062,-0.9962729852,8.3015576037 H,0,3.1972213731,0.7941482271,8.3479702167 O,0,3.8756980783,-0.0205876666,6.0716260083 C,0,5.0779143221,0.0401292076,5.2996791595 H,0,5.8904412057,0.0490312776,6.0256575622 H,0,5.1733189625,-0.8396993323,4.6526954421 H,0,5.112320535,0.9565105088,4.6989676114 H,0,3.405622511,0.0320098582,3.4113245199 H,0,2.0638536333,0.0364698248,1.4667681886 H,0,-0.5939302152,0.8875201035,-0.2846834039 H,0,0.9906234425,0.0486355519,-0.4124565178 H,0,-0.5326695397,-0.9020975801,-0.3310068655 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4506 calculate D2E/DX2 analytically ! ! R2 R(1,28) 1.0908 calculate D2E/DX2 analytically ! ! R3 R(1,29) 1.0929 calculate D2E/DX2 analytically ! ! R4 R(1,30) 1.0908 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3019 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.392 calculate D2E/DX2 analytically ! ! R7 R(3,27) 1.0915 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4241 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.4237 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3809 calculate D2E/DX2 analytically ! ! R11 R(5,26) 1.0834 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.4335 calculate D2E/DX2 analytically ! ! R13 R(6,21) 1.3535 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.4454 calculate D2E/DX2 analytically ! ! R15 R(7,16) 1.3136 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.3766 calculate D2E/DX2 analytically ! ! R17 R(8,11) 1.3413 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0817 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.4302 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.0894 calculate D2E/DX2 analytically ! ! R21 R(12,14) 1.0962 calculate D2E/DX2 analytically ! ! R22 R(12,15) 1.0962 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.4499 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.0891 calculate D2E/DX2 analytically ! ! R25 R(17,19) 1.0896 calculate D2E/DX2 analytically ! ! R26 R(17,20) 1.0896 calculate D2E/DX2 analytically ! ! R27 R(21,22) 1.43 calculate D2E/DX2 analytically ! ! R28 R(22,23) 1.0896 calculate D2E/DX2 analytically ! ! R29 R(22,24) 1.0963 calculate D2E/DX2 analytically ! ! R30 R(22,25) 1.0963 calculate D2E/DX2 analytically ! ! A1 A(2,1,28) 107.0594 calculate D2E/DX2 analytically ! ! A2 A(2,1,29) 110.6072 calculate D2E/DX2 analytically ! ! A3 A(2,1,30) 107.0605 calculate D2E/DX2 analytically ! ! A4 A(28,1,29) 110.796 calculate D2E/DX2 analytically ! ! A5 A(28,1,30) 110.3871 calculate D2E/DX2 analytically ! ! A6 A(29,1,30) 110.7983 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.2515 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 122.0308 calculate D2E/DX2 analytically ! ! A9 A(2,3,27) 117.3829 calculate D2E/DX2 analytically ! ! A10 A(4,3,27) 120.5862 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 117.7273 calculate D2E/DX2 analytically ! ! A12 A(3,4,9) 121.9038 calculate D2E/DX2 analytically ! ! A13 A(5,4,9) 120.3689 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 120.7541 calculate D2E/DX2 analytically ! ! A15 A(4,5,26) 119.1556 calculate D2E/DX2 analytically ! ! A16 A(6,5,26) 120.0903 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 119.2361 calculate D2E/DX2 analytically ! ! A18 A(5,6,21) 124.7923 calculate D2E/DX2 analytically ! ! A19 A(7,6,21) 115.9716 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 119.7253 calculate D2E/DX2 analytically ! ! A21 A(6,7,16) 126.9186 calculate D2E/DX2 analytically ! ! A22 A(8,7,16) 113.3561 calculate D2E/DX2 analytically ! ! A23 A(7,8,9) 120.257 calculate D2E/DX2 analytically ! ! A24 A(7,8,11) 113.7855 calculate D2E/DX2 analytically ! ! A25 A(9,8,11) 125.9575 calculate D2E/DX2 analytically ! ! A26 A(4,9,8) 119.6586 calculate D2E/DX2 analytically ! ! A27 A(4,9,10) 119.2102 calculate D2E/DX2 analytically ! ! A28 A(8,9,10) 121.1312 calculate D2E/DX2 analytically ! ! A29 A(8,11,12) 118.5545 calculate D2E/DX2 analytically ! ! A30 A(11,12,13) 105.4112 calculate D2E/DX2 analytically ! ! A31 A(11,12,14) 110.9298 calculate D2E/DX2 analytically ! ! A32 A(11,12,15) 110.9298 calculate D2E/DX2 analytically ! ! A33 A(13,12,14) 109.6951 calculate D2E/DX2 analytically ! ! A34 A(13,12,15) 109.6961 calculate D2E/DX2 analytically ! ! A35 A(14,12,15) 110.0756 calculate D2E/DX2 analytically ! ! A36 A(7,16,17) 127.0347 calculate D2E/DX2 analytically ! ! A37 A(16,17,18) 103.6542 calculate D2E/DX2 analytically ! ! A38 A(16,17,19) 110.4223 calculate D2E/DX2 analytically ! ! A39 A(16,17,20) 110.4221 calculate D2E/DX2 analytically ! ! A40 A(18,17,19) 110.7567 calculate D2E/DX2 analytically ! ! A41 A(18,17,20) 110.7566 calculate D2E/DX2 analytically ! ! A42 A(19,17,20) 110.6365 calculate D2E/DX2 analytically ! ! A43 A(6,21,22) 118.8029 calculate D2E/DX2 analytically ! ! A44 A(21,22,23) 105.5209 calculate D2E/DX2 analytically ! ! A45 A(21,22,24) 110.9575 calculate D2E/DX2 analytically ! ! A46 A(21,22,25) 110.9578 calculate D2E/DX2 analytically ! ! A47 A(23,22,24) 109.5644 calculate D2E/DX2 analytically ! ! A48 A(23,22,25) 109.5634 calculate D2E/DX2 analytically ! ! A49 A(24,22,25) 110.1669 calculate D2E/DX2 analytically ! ! D1 D(28,1,2,3) -120.8136 calculate D2E/DX2 analytically ! ! D2 D(29,1,2,3) -0.0061 calculate D2E/DX2 analytically ! ! D3 D(30,1,2,3) 120.8049 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) 179.9952 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,27) -0.0055 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) 179.9974 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,9) -0.003 calculate D2E/DX2 analytically ! ! D8 D(27,3,4,5) -0.0019 calculate D2E/DX2 analytically ! ! D9 D(27,3,4,9) 179.9977 calculate D2E/DX2 analytically ! ! D10 D(3,4,5,6) -179.9998 calculate D2E/DX2 analytically ! ! D11 D(3,4,5,26) 0.0013 calculate D2E/DX2 analytically ! ! D12 D(9,4,5,6) 0.0006 calculate D2E/DX2 analytically ! ! D13 D(9,4,5,26) -179.9983 calculate D2E/DX2 analytically ! ! D14 D(3,4,9,8) 179.9994 calculate D2E/DX2 analytically ! ! D15 D(3,4,9,10) -0.0018 calculate D2E/DX2 analytically ! ! D16 D(5,4,9,8) -0.0011 calculate D2E/DX2 analytically ! ! D17 D(5,4,9,10) 179.9978 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) 0.0004 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,21) -179.998 calculate D2E/DX2 analytically ! ! D20 D(26,5,6,7) 179.9993 calculate D2E/DX2 analytically ! ! D21 D(26,5,6,21) 0.0008 calculate D2E/DX2 analytically ! ! D22 D(5,6,7,8) -0.0009 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,16) -179.9984 calculate D2E/DX2 analytically ! ! D24 D(21,6,7,8) 179.9976 calculate D2E/DX2 analytically ! ! D25 D(21,6,7,16) 0.0002 calculate D2E/DX2 analytically ! ! D26 D(5,6,21,22) -0.0092 calculate D2E/DX2 analytically ! ! D27 D(7,6,21,22) 179.9923 calculate D2E/DX2 analytically ! ! D28 D(6,7,8,9) 0.0005 calculate D2E/DX2 analytically ! ! D29 D(6,7,8,11) -179.9979 calculate D2E/DX2 analytically ! ! D30 D(16,7,8,9) 179.9983 calculate D2E/DX2 analytically ! ! D31 D(16,7,8,11) -0.0001 calculate D2E/DX2 analytically ! ! D32 D(6,7,16,17) -0.0129 calculate D2E/DX2 analytically ! ! D33 D(8,7,16,17) 179.9895 calculate D2E/DX2 analytically ! ! D34 D(7,8,9,4) 0.0005 calculate D2E/DX2 analytically ! ! D35 D(7,8,9,10) -179.9983 calculate D2E/DX2 analytically ! ! D36 D(11,8,9,4) 179.9987 calculate D2E/DX2 analytically ! ! D37 D(11,8,9,10) -0.0002 calculate D2E/DX2 analytically ! ! D38 D(7,8,11,12) -179.9766 calculate D2E/DX2 analytically ! ! D39 D(9,8,11,12) 0.0252 calculate D2E/DX2 analytically ! ! D40 D(8,11,12,13) 179.9749 calculate D2E/DX2 analytically ! ! D41 D(8,11,12,14) -61.3588 calculate D2E/DX2 analytically ! ! D42 D(8,11,12,15) 61.3075 calculate D2E/DX2 analytically ! ! D43 D(7,16,17,18) -179.9897 calculate D2E/DX2 analytically ! ! D44 D(7,16,17,19) -61.3292 calculate D2E/DX2 analytically ! ! D45 D(7,16,17,20) 61.3499 calculate D2E/DX2 analytically ! ! D46 D(6,21,22,23) -179.9937 calculate D2E/DX2 analytically ! ! D47 D(6,21,22,24) -61.4042 calculate D2E/DX2 analytically ! ! D48 D(6,21,22,25) 61.418 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021200 0.003345 -0.001769 2 8 0 0.017332 -0.032843 1.447820 3 6 0 1.158286 -0.010086 2.074374 4 6 0 1.238424 -0.043195 3.463702 5 6 0 2.534349 -0.014260 4.053528 6 6 0 2.686491 -0.044478 5.425720 7 6 0 1.521072 -0.105669 6.258186 8 6 0 0.208800 -0.134753 5.653039 9 6 0 0.075801 -0.103935 4.283205 10 1 0 -0.899313 -0.125051 3.815377 11 8 0 -0.795147 -0.191824 6.540746 12 6 0 -2.138819 -0.225491 6.051946 13 1 0 -2.768770 -0.270185 6.939628 14 1 0 -2.370255 0.680579 5.479917 15 1 0 -2.308366 -1.114556 5.433434 16 8 0 1.490060 -0.140564 7.570925 17 6 0 2.625841 -0.125329 8.471964 18 1 0 2.170409 -0.166429 9.460439 19 1 0 3.258063 -0.996273 8.301558 20 1 0 3.197221 0.794148 8.347970 21 8 0 3.875698 -0.020588 6.071626 22 6 0 5.077914 0.040129 5.299679 23 1 0 5.890441 0.049031 6.025658 24 1 0 5.173319 -0.839699 4.652695 25 1 0 5.112321 0.956511 4.698968 26 1 0 3.405623 0.032010 3.411325 27 1 0 2.063854 0.036470 1.466768 28 1 0 -0.593930 0.887520 -0.284683 29 1 0 0.990623 0.048636 -0.412457 30 1 0 -0.532670 -0.902098 -0.331007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450552 0.000000 3 C 2.387831 1.301870 0.000000 4 C 3.687588 2.356895 1.392031 0.000000 5 C 4.793388 3.622905 2.410522 1.424132 0.000000 6 C 6.065600 4.790432 3.683492 2.438527 1.380931 7 C 6.448063 5.040452 4.200599 2.809436 2.428085 8 C 5.661167 4.210809 3.704579 2.421096 2.825089 9 C 4.287414 2.836879 2.461609 1.423716 2.470881 10 H 3.918950 2.540486 2.697781 2.168016 3.443693 11 O 6.591023 5.159777 4.878259 3.691301 4.159727 12 C 6.417487 5.087640 5.170917 4.258874 5.086923 13 H 7.470405 6.162682 6.257805 5.309538 6.043024 14 H 6.002131 4.739973 4.952307 4.196610 5.154854 15 H 6.001854 4.739629 4.951849 4.196114 5.154287 16 O 7.723361 6.298647 5.508100 4.116076 3.671317 17 C 8.878486 7.493429 6.564766 5.197534 4.420778 18 H 9.714183 8.297931 7.456728 6.069979 5.421281 19 H 8.983208 7.642268 6.645257 5.328428 4.419713 20 H 8.983415 7.642493 6.645454 5.328612 4.419859 21 O 7.216128 6.022186 4.833473 3.709042 2.423216 22 C 7.355791 6.360161 5.076278 4.256694 2.832945 23 H 8.442716 7.446927 6.165179 5.311627 3.893155 24 H 7.025510 6.124251 4.843190 4.187066 2.829225 25 H 7.025559 6.124353 4.843262 4.187167 2.829298 26 H 4.836645 3.916641 2.615288 2.169135 1.083367 27 H 2.550519 2.047783 1.091515 2.162273 2.629690 28 H 1.090792 2.054818 3.072639 4.274827 5.423967 29 H 1.092933 2.101086 2.493167 3.885157 4.725681 30 H 1.090791 2.054830 3.072600 4.274845 5.423929 6 7 8 9 10 6 C 0.000000 7 C 1.433507 0.000000 8 C 2.489734 1.445375 0.000000 9 C 2.850364 2.447317 1.376620 0.000000 10 H 3.931626 3.438888 2.145928 1.081737 0.000000 11 O 3.658797 2.334981 1.341340 2.421315 2.728176 12 C 4.869141 3.667655 2.382997 2.836858 2.559043 13 H 5.665927 4.346743 3.246471 3.895614 3.643745 14 H 5.108749 4.045531 2.710399 2.833861 2.362922 15 H 5.108201 4.045079 2.710048 2.833484 2.362764 16 O 2.458166 1.313569 2.306502 3.579186 4.451234 17 C 3.047920 2.474210 3.713289 4.903964 5.840420 18 H 4.069419 3.267990 4.283131 5.585253 6.425857 19 H 3.082702 2.825895 4.129755 5.202905 6.178075 20 H 3.082805 2.826012 4.129913 5.203089 6.178262 21 O 1.353507 2.363537 3.692478 4.200549 5.282263 22 C 2.396237 3.686613 4.885051 5.106380 6.160981 23 H 3.260977 4.378286 5.696812 6.072033 7.142577 24 H 2.722914 4.056514 5.113129 5.163581 6.171603 25 H 2.723013 4.056655 5.113279 5.163713 6.171729 26 H 2.140278 3.416885 3.908039 3.444760 4.326707 27 H 4.008432 4.824157 4.582074 3.450273 3.784496 28 H 6.651202 6.947575 6.078319 4.721983 4.234272 29 H 6.080209 6.693478 6.118424 4.786378 4.634286 30 H 6.651196 6.947634 6.078437 4.722102 4.234469 11 12 13 14 15 11 O 0.000000 12 C 1.430214 0.000000 13 H 2.015052 1.089410 0.000000 14 H 2.089835 1.096241 1.787043 0.000000 15 H 2.089834 1.096239 1.787052 1.796803 0.000000 16 O 2.507203 3.934879 4.307316 4.466388 4.466046 17 C 3.929018 5.344951 5.609890 5.879014 5.878574 18 H 4.161704 5.494612 5.546237 6.097509 6.097142 19 H 4.491782 5.897558 6.221316 6.515478 6.263006 20 H 4.491905 5.897857 6.221679 6.263819 6.515302 21 O 4.697467 6.018039 6.705571 6.312978 6.312424 22 C 6.007237 7.260695 8.022231 7.477826 7.477186 23 H 6.709726 8.033995 8.713161 8.302758 8.302114 24 H 6.293415 7.470108 8.284394 7.739577 7.527330 25 H 6.293568 7.470388 8.284741 7.528277 7.739208 26 H 5.243076 6.146545 7.117821 6.169317 6.168727 27 H 5.828487 6.225346 7.307563 6.015111 6.014615 28 H 6.913173 6.616521 7.632881 6.035625 6.296385 29 H 7.182884 7.187284 8.263645 6.812849 6.812545 30 H 6.913347 6.616615 7.632928 6.296699 6.035479 16 17 18 19 20 16 O 0.000000 17 C 1.449862 0.000000 18 H 2.008435 1.089124 0.000000 19 H 2.095685 1.089627 1.792941 0.000000 20 H 2.095683 1.089627 1.792941 1.792056 0.000000 21 O 2.820205 2.708272 3.796490 2.511181 2.511149 22 C 4.250165 4.012908 5.080175 3.660227 3.660277 23 H 4.667671 4.083189 5.067819 3.633428 3.633424 24 H 4.750920 4.646158 5.708341 4.123944 4.497719 25 H 4.751050 4.646338 5.708541 4.497810 4.124219 26 H 4.582732 5.122781 6.177129 4.999352 4.999476 27 H 6.133621 7.029564 7.996956 7.014773 7.014951 28 H 8.192103 9.384650 10.184292 9.597399 9.428905 29 H 8.001225 9.035326 9.945462 9.064610 9.064764 30 H 8.192185 9.384660 10.184314 9.428663 9.597603 21 22 23 24 25 21 O 0.000000 22 C 1.430004 0.000000 23 H 2.016470 1.089644 0.000000 24 H 2.090007 1.096261 1.785814 0.000000 25 H 2.090011 1.096263 1.785804 1.797841 0.000000 26 H 2.702025 2.522401 3.606848 2.329298 2.329280 27 H 4.948813 4.876042 5.952008 4.537244 4.537261 28 H 7.823356 8.004561 9.086833 7.786023 7.576466 29 H 7.097307 7.023853 8.090583 6.628714 6.628671 30 H 7.823329 8.004440 9.086703 7.576245 7.785948 26 27 28 29 30 26 H 0.000000 27 H 2.362554 0.000000 28 H 5.512603 3.294797 0.000000 29 H 4.522588 2.164130 1.797460 0.000000 30 H 5.512508 3.294668 1.791265 1.797484 0.000000 Stoichiometry C11H15O4(1+) Framework group C1[X(C11H15O4)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.960140 -0.753319 -0.000021 2 8 0 -3.620360 -0.197360 0.000046 3 6 0 -2.583545 -0.984685 0.000011 4 6 0 -1.281870 -0.491334 -0.000026 5 6 0 -0.215511 -1.435278 -0.000006 6 6 0 1.099825 -1.014729 -0.000037 7 6 0 1.385756 0.389973 -0.000080 8 6 0 0.298747 1.342611 -0.000112 9 6 0 -1.006641 0.905526 -0.000090 10 1 0 -1.830956 1.605998 -0.000141 11 8 0 0.700876 2.622253 -0.000197 12 6 0 -0.292637 3.651060 0.000278 13 1 0 0.261732 4.588871 0.000570 14 1 0 -0.918079 3.591885 -0.898089 15 1 0 -0.917915 3.591212 0.898714 16 8 0 2.572221 0.953679 -0.000142 17 6 0 3.857654 0.283036 0.000079 18 1 0 4.575139 1.102430 0.000124 19 1 0 3.968081 -0.326988 0.896162 20 1 0 3.968326 -0.327104 -0.895894 21 8 0 2.173961 -1.838264 -0.000059 22 6 0 1.958292 -3.251911 0.000150 23 1 0 2.952216 -3.698498 0.000204 24 1 0 1.414880 -3.565517 0.899117 25 1 0 1.414876 -3.565788 -0.898724 26 1 0 -0.447404 -2.493536 0.000015 27 1 0 -2.769874 -2.060178 0.000022 28 1 0 -5.460417 -0.382524 -0.895600 29 1 0 -4.923342 -1.845632 -0.000207 30 1 0 -5.460417 -0.382788 0.895665 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7542719 0.4073349 0.2663061 Standard basis: 6-31G(d) (6D, 7F) There are 255 symmetry adapted cartesian basis functions of A symmetry. There are 255 symmetry adapted basis functions of A symmetry. 255 basis functions, 480 primitive gaussians, 255 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1016.0797343108 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 255 RedAO= T EigKep= 3.63D-04 NBF= 255 NBsUse= 255 1.00D-06 EigRej= -1.00D+00 NBFU= 255 Initial guess from the checkpoint file: "/scratch/webmo-13362/537551/Gau-24135.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -728.805006936 A.U. after 1 cycles NFock= 1 Conv=0.35D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 255 NBasis= 255 NAE= 56 NBE= 56 NFC= 0 NFV= 0 NROrb= 255 NOA= 56 NOB= 56 NVA= 199 NVB= 199 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.20D-14 1.08D-09 XBig12= 7.11D+02 2.43D+01. AX will form 48 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.20D-14 1.08D-09 XBig12= 2.03D+02 1.70D+00. 90 vectors produced by pass 2 Test12= 1.20D-14 1.08D-09 XBig12= 1.67D+00 1.38D-01. 90 vectors produced by pass 3 Test12= 1.20D-14 1.08D-09 XBig12= 5.17D-03 6.73D-03. 90 vectors produced by pass 4 Test12= 1.20D-14 1.08D-09 XBig12= 6.18D-06 2.95D-04. 58 vectors produced by pass 5 Test12= 1.20D-14 1.08D-09 XBig12= 5.27D-09 5.41D-06. 9 vectors produced by pass 6 Test12= 1.20D-14 1.08D-09 XBig12= 4.69D-12 1.78D-07. 2 vectors produced by pass 7 Test12= 1.20D-14 1.08D-09 XBig12= 3.43D-15 7.29D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 519 with 93 vectors. Isotropic polarizability for W= 0.000000 155.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.37510 -19.33567 -19.31683 -19.30751 -10.44440 Alpha occ. eigenvalues -- -10.42404 -10.40215 -10.39659 -10.39136 -10.36271 Alpha occ. eigenvalues -- -10.35815 -10.35693 -10.35172 -10.35013 -10.33910 Alpha occ. eigenvalues -- -1.26063 -1.23046 -1.20258 -1.19125 -1.00921 Alpha occ. eigenvalues -- -0.94261 -0.90388 -0.88911 -0.85836 -0.83654 Alpha occ. eigenvalues -- -0.82806 -0.78309 -0.74238 -0.72902 -0.68838 Alpha occ. eigenvalues -- -0.68397 -0.66315 -0.64525 -0.63104 -0.62871 Alpha occ. eigenvalues -- -0.62625 -0.61547 -0.59068 -0.58842 -0.58178 Alpha occ. eigenvalues -- -0.56966 -0.56594 -0.55070 -0.53885 -0.53516 Alpha occ. eigenvalues -- -0.52311 -0.51832 -0.50658 -0.48232 -0.48165 Alpha occ. eigenvalues -- -0.46807 -0.46284 -0.44799 -0.44454 -0.36606 Alpha occ. eigenvalues -- -0.35105 Alpha virt. eigenvalues -- -0.23693 -0.12267 -0.10527 -0.06616 -0.05140 Alpha virt. eigenvalues -- -0.02816 -0.02089 -0.01221 -0.00267 0.00737 Alpha virt. eigenvalues -- 0.01620 0.02235 0.02513 0.02544 0.03162 Alpha virt. eigenvalues -- 0.03170 0.04766 0.05087 0.05545 0.06018 Alpha virt. eigenvalues -- 0.06052 0.06851 0.07114 0.09277 0.10403 Alpha virt. eigenvalues -- 0.14524 0.16388 0.17674 0.20081 0.22709 Alpha virt. eigenvalues -- 0.25617 0.29136 0.31573 0.32521 0.35882 Alpha virt. eigenvalues -- 0.36526 0.36633 0.37235 0.38885 0.39648 Alpha virt. eigenvalues -- 0.40678 0.41055 0.42015 0.42237 0.42458 Alpha virt. eigenvalues -- 0.42891 0.43763 0.45046 0.46841 0.47532 Alpha virt. eigenvalues -- 0.48309 0.49279 0.51448 0.53109 0.53624 Alpha virt. eigenvalues -- 0.54136 0.54273 0.59401 0.60416 0.63883 Alpha virt. eigenvalues -- 0.65738 0.66521 0.68185 0.69559 0.70233 Alpha virt. eigenvalues -- 0.71203 0.71413 0.71726 0.72541 0.73223 Alpha virt. eigenvalues -- 0.74323 0.75247 0.75926 0.76398 0.77531 Alpha virt. eigenvalues -- 0.78810 0.79703 0.81053 0.82375 0.84270 Alpha virt. eigenvalues -- 0.84402 0.85322 0.86320 0.86716 0.88051 Alpha virt. eigenvalues -- 0.90899 0.94147 0.95216 0.96108 0.97498 Alpha virt. eigenvalues -- 0.99766 0.99841 1.01550 1.07400 1.07840 Alpha virt. eigenvalues -- 1.08524 1.13101 1.14991 1.16732 1.18886 Alpha virt. eigenvalues -- 1.20233 1.22218 1.23209 1.24071 1.25445 Alpha virt. eigenvalues -- 1.29876 1.30380 1.31735 1.35781 1.37750 Alpha virt. eigenvalues -- 1.39452 1.40430 1.40670 1.44921 1.45669 Alpha virt. eigenvalues -- 1.48147 1.49936 1.54235 1.59688 1.60175 Alpha virt. eigenvalues -- 1.63585 1.64248 1.67119 1.68285 1.72648 Alpha virt. eigenvalues -- 1.74838 1.75315 1.77147 1.78506 1.80097 Alpha virt. eigenvalues -- 1.81045 1.81809 1.83391 1.85409 1.87709 Alpha virt. eigenvalues -- 1.89070 1.90002 1.90720 1.94227 1.94855 Alpha virt. eigenvalues -- 1.95342 1.96137 1.98662 1.99616 2.01580 Alpha virt. eigenvalues -- 2.04030 2.06462 2.09619 2.10875 2.11002 Alpha virt. eigenvalues -- 2.11952 2.12211 2.14546 2.16085 2.16797 Alpha virt. eigenvalues -- 2.18660 2.19258 2.22697 2.25262 2.25356 Alpha virt. eigenvalues -- 2.26534 2.33500 2.36345 2.38558 2.40094 Alpha virt. eigenvalues -- 2.42943 2.45299 2.51235 2.53065 2.55227 Alpha virt. eigenvalues -- 2.56371 2.59552 2.61436 2.64798 2.73702 Alpha virt. eigenvalues -- 2.75614 2.77012 2.79173 2.88183 2.90714 Alpha virt. eigenvalues -- 2.96066 3.01468 3.22116 3.29241 3.81565 Alpha virt. eigenvalues -- 3.85374 3.91976 3.94965 4.02943 4.06465 Alpha virt. eigenvalues -- 4.07395 4.11229 4.13406 4.19679 4.24438 Alpha virt. eigenvalues -- 4.29705 4.48133 4.53809 5.00262 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.945224 0.204730 -0.031595 0.005609 -0.000090 0.000001 2 O 0.204730 8.012189 0.326334 -0.046616 0.001580 -0.000059 3 C -0.031595 0.326334 4.853387 0.460616 -0.027196 0.004784 4 C 0.005609 -0.046616 0.460616 4.728958 0.427178 0.006937 5 C -0.000090 0.001580 -0.027196 0.427178 5.259631 0.442771 6 C 0.000001 -0.000059 0.004784 0.006937 0.442771 4.701547 7 C 0.000000 0.000010 0.000279 -0.019766 -0.056809 0.400573 8 C -0.000001 0.000502 0.004434 0.007088 -0.029424 -0.059129 9 C -0.000123 0.000523 -0.050826 0.426952 -0.070996 -0.024413 10 H -0.000245 0.008729 -0.011451 -0.034225 0.005391 -0.000003 11 O 0.000000 -0.000000 -0.000069 0.002706 0.000314 0.002887 12 C 0.000000 -0.000004 -0.000016 0.000537 0.000031 -0.000129 13 H 0.000000 -0.000000 -0.000000 -0.000002 0.000000 0.000005 14 H -0.000000 -0.000000 -0.000003 -0.000047 -0.000006 -0.000003 15 H -0.000000 -0.000000 -0.000003 -0.000047 -0.000006 -0.000003 16 O -0.000000 -0.000000 -0.000001 -0.000215 0.004624 -0.052010 17 C 0.000000 -0.000000 0.000000 -0.000006 0.000242 -0.006839 18 H 0.000000 0.000000 -0.000000 -0.000001 0.000020 0.000048 19 H 0.000000 0.000000 0.000000 0.000001 -0.000067 0.002960 20 H 0.000000 0.000000 0.000000 0.000001 -0.000067 0.002959 21 O -0.000000 0.000000 -0.000062 0.003186 -0.062564 0.287690 22 C 0.000000 -0.000000 -0.000015 0.000514 -0.006251 -0.041450 23 H 0.000000 0.000000 -0.000000 -0.000000 0.000014 0.003102 24 H 0.000000 0.000000 -0.000007 -0.000097 0.005533 -0.005804 25 H 0.000000 0.000000 -0.000007 -0.000097 0.005531 -0.005805 26 H -0.000006 0.000065 -0.007327 -0.038087 0.350648 -0.035818 27 H -0.008233 -0.043956 0.345326 -0.048758 -0.004949 0.000066 28 H 0.379834 -0.029225 0.000803 -0.000128 0.000004 -0.000000 29 H 0.363645 -0.026824 -0.005664 -0.000045 -0.000014 0.000000 30 H 0.379833 -0.029225 0.000802 -0.000128 0.000004 -0.000000 7 8 9 10 11 12 1 C 0.000000 -0.000001 -0.000123 -0.000245 0.000000 0.000000 2 O 0.000010 0.000502 0.000523 0.008729 -0.000000 -0.000004 3 C 0.000279 0.004434 -0.050826 -0.011451 -0.000069 -0.000016 4 C -0.019766 0.007088 0.426952 -0.034225 0.002706 0.000537 5 C -0.056809 -0.029424 -0.070996 0.005391 0.000314 0.000031 6 C 0.400573 -0.059129 -0.024413 -0.000003 0.002887 -0.000129 7 C 4.794314 0.429666 -0.079572 0.003370 -0.057755 0.005410 8 C 0.429666 4.644560 0.473507 -0.039295 0.315228 -0.042648 9 C -0.079572 0.473507 5.237283 0.357081 -0.065347 -0.004872 10 H 0.003370 -0.039295 0.357081 0.519238 -0.006680 0.007143 11 O -0.057755 0.315228 -0.065347 -0.006680 8.161044 0.231098 12 C 0.005410 -0.042648 -0.004872 0.007143 0.231098 4.920296 13 H 0.000102 0.003060 0.000007 -0.000139 -0.030096 0.389272 14 H -0.000515 -0.006689 0.006192 0.001604 -0.032320 0.365902 15 H -0.000515 -0.006691 0.006201 0.001603 -0.032319 0.365889 16 O 0.325598 -0.068956 0.003795 -0.000037 -0.004647 0.000064 17 C -0.027576 0.004721 -0.000129 0.000002 -0.000033 0.000006 18 H 0.001586 0.000027 0.000005 -0.000000 0.000017 -0.000002 19 H -0.003890 -0.000350 0.000004 -0.000000 -0.000005 0.000000 20 H -0.003889 -0.000351 0.000004 -0.000000 -0.000005 0.000000 21 O -0.055437 0.002439 0.000254 0.000001 -0.000006 0.000000 22 C 0.004492 -0.000125 0.000027 -0.000000 0.000000 -0.000000 23 H 0.000013 0.000004 0.000000 -0.000000 -0.000000 0.000000 24 H -0.000325 -0.000005 -0.000003 0.000000 0.000000 0.000000 25 H -0.000326 -0.000005 -0.000003 0.000000 0.000000 0.000000 26 H 0.003101 0.000114 0.005047 -0.000111 0.000001 -0.000000 27 H 0.000003 -0.000020 0.006540 0.000228 0.000000 -0.000000 28 H -0.000000 -0.000000 -0.000001 0.000002 0.000000 -0.000000 29 H 0.000000 0.000001 0.000077 0.000021 -0.000000 -0.000000 30 H -0.000000 -0.000000 -0.000001 0.000002 0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 2 O -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 3 C -0.000000 -0.000003 -0.000003 -0.000001 0.000000 -0.000000 4 C -0.000002 -0.000047 -0.000047 -0.000215 -0.000006 -0.000001 5 C 0.000000 -0.000006 -0.000006 0.004624 0.000242 0.000020 6 C 0.000005 -0.000003 -0.000003 -0.052010 -0.006839 0.000048 7 C 0.000102 -0.000515 -0.000515 0.325598 -0.027576 0.001586 8 C 0.003060 -0.006689 -0.006691 -0.068956 0.004721 0.000027 9 C 0.000007 0.006192 0.006201 0.003795 -0.000129 0.000005 10 H -0.000139 0.001604 0.001603 -0.000037 0.000002 -0.000000 11 O -0.030096 -0.032320 -0.032319 -0.004647 -0.000033 0.000017 12 C 0.389272 0.365902 0.365889 0.000064 0.000006 -0.000002 13 H 0.482841 -0.027011 -0.027002 -0.000001 -0.000001 -0.000000 14 H -0.027011 0.563444 -0.043604 -0.000008 0.000000 0.000000 15 H -0.027002 -0.043604 0.563454 -0.000008 0.000000 0.000000 16 O -0.000001 -0.000008 -0.000008 8.127174 0.204063 -0.031344 17 C -0.000001 0.000000 0.000000 0.204063 4.927793 0.379815 18 H -0.000000 0.000000 0.000000 -0.031344 0.379815 0.498435 19 H 0.000000 -0.000000 0.000000 -0.026172 0.373040 -0.028034 20 H 0.000000 0.000000 -0.000000 -0.026172 0.373041 -0.028034 21 O -0.000000 0.000000 0.000000 -0.001999 -0.005312 0.000727 22 C 0.000000 0.000000 0.000000 -0.000092 0.000206 -0.000022 23 H -0.000000 -0.000000 -0.000000 -0.000004 0.000034 -0.000005 24 H -0.000000 0.000000 -0.000000 -0.000003 0.000018 0.000001 25 H -0.000000 -0.000000 0.000000 -0.000003 0.000018 0.000001 26 H -0.000000 0.000000 0.000000 -0.000036 -0.000005 0.000000 27 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 28 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 29 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 3 C 0.000000 0.000000 -0.000062 -0.000015 -0.000000 -0.000007 4 C 0.000001 0.000001 0.003186 0.000514 -0.000000 -0.000097 5 C -0.000067 -0.000067 -0.062564 -0.006251 0.000014 0.005533 6 C 0.002960 0.002959 0.287690 -0.041450 0.003102 -0.005804 7 C -0.003890 -0.003889 -0.055437 0.004492 0.000013 -0.000325 8 C -0.000350 -0.000351 0.002439 -0.000125 0.000004 -0.000005 9 C 0.000004 0.000004 0.000254 0.000027 0.000000 -0.000003 10 H -0.000000 -0.000000 0.000001 -0.000000 -0.000000 0.000000 11 O -0.000005 -0.000005 -0.000006 0.000000 -0.000000 0.000000 12 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 13 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 14 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 15 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 16 O -0.026172 -0.026172 -0.001999 -0.000092 -0.000004 -0.000003 17 C 0.373040 0.373041 -0.005312 0.000206 0.000034 0.000018 18 H -0.028034 -0.028034 0.000727 -0.000022 -0.000005 0.000001 19 H 0.515630 -0.030879 0.001399 0.000112 0.000016 -0.000025 20 H -0.030879 0.515618 0.001400 0.000112 0.000016 0.000014 21 O 0.001399 0.001400 8.217817 0.231481 -0.030371 -0.032904 22 C 0.000112 0.000112 0.231481 4.918581 0.388835 0.366528 23 H 0.000016 0.000016 -0.030371 0.388835 0.485539 -0.027032 24 H -0.000025 0.000014 -0.032904 0.366528 -0.027032 0.561207 25 H 0.000014 -0.000025 -0.032904 0.366531 -0.027036 -0.044047 26 H 0.000002 0.000002 -0.007720 0.008269 -0.000150 0.001744 27 H 0.000000 0.000000 0.000001 -0.000004 0.000000 -0.000006 28 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 29 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 30 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 25 26 27 28 29 30 1 C 0.000000 -0.000006 -0.008233 0.379834 0.363645 0.379833 2 O 0.000000 0.000065 -0.043956 -0.029225 -0.026824 -0.029225 3 C -0.000007 -0.007327 0.345326 0.000803 -0.005664 0.000802 4 C -0.000097 -0.038087 -0.048758 -0.000128 -0.000045 -0.000128 5 C 0.005531 0.350648 -0.004949 0.000004 -0.000014 0.000004 6 C -0.005805 -0.035818 0.000066 -0.000000 0.000000 -0.000000 7 C -0.000326 0.003101 0.000003 -0.000000 0.000000 -0.000000 8 C -0.000005 0.000114 -0.000020 -0.000000 0.000001 -0.000000 9 C -0.000003 0.005047 0.006540 -0.000001 0.000077 -0.000001 10 H 0.000000 -0.000111 0.000228 0.000002 0.000021 0.000002 11 O 0.000000 0.000001 0.000000 0.000000 -0.000000 0.000000 12 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 13 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 14 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 15 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 16 O -0.000003 -0.000036 -0.000000 0.000000 0.000000 0.000000 17 C 0.000018 -0.000005 0.000000 -0.000000 0.000000 -0.000000 18 H 0.000001 0.000000 -0.000000 -0.000000 0.000000 -0.000000 19 H 0.000014 0.000002 0.000000 0.000000 -0.000000 -0.000000 20 H -0.000025 0.000002 0.000000 -0.000000 -0.000000 0.000000 21 O -0.032904 -0.007720 0.000001 0.000000 -0.000000 0.000000 22 C 0.366531 0.008269 -0.000004 -0.000000 0.000000 -0.000000 23 H -0.027036 -0.000150 0.000000 0.000000 -0.000000 0.000000 24 H -0.044047 0.001744 -0.000006 0.000000 0.000000 -0.000000 25 H 0.561207 0.001744 -0.000006 -0.000000 0.000000 0.000000 26 H 0.001744 0.536624 0.006439 0.000000 0.000000 0.000000 27 H -0.000006 0.006439 0.536076 0.000007 0.012786 0.000007 28 H -0.000000 0.000000 0.000007 0.481108 -0.026289 -0.028090 29 H 0.000000 0.000000 0.012786 -0.026289 0.519623 -0.026288 30 H 0.000000 0.000000 0.000007 -0.028090 -0.026288 0.481110 Mulliken charges: 1 1 C -0.238584 2 O -0.378753 3 C 0.137476 4 C 0.117981 5 C -0.245077 6 C 0.375134 7 C 0.337860 8 C 0.368337 9 C -0.227215 10 H 0.187770 11 O -0.484016 12 C -0.237979 13 H 0.208966 14 H 0.173065 15 H 0.173053 16 O -0.453607 17 C -0.223100 18 H 0.206759 19 H 0.196242 20 H 0.196252 21 O -0.517116 22 C -0.237730 23 H 0.207024 24 H 0.175213 25 H 0.175215 26 H 0.175459 27 H 0.198454 28 H 0.221976 29 H 0.188969 30 H 0.221974 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.394336 2 O -0.378753 3 C 0.335929 4 C 0.117981 5 C -0.069618 6 C 0.375134 7 C 0.337860 8 C 0.368337 9 C -0.039445 11 O -0.484016 12 C 0.317105 16 O -0.453607 17 C 0.376152 21 O -0.517116 22 C 0.319721 APT charges: 1 1 C 0.666529 2 O -1.090207 3 C 1.175530 4 C -0.556080 5 C 0.156157 6 C 0.257736 7 C 0.977966 8 C 0.311465 9 C 0.033505 10 H 0.088866 11 O -0.830852 12 C 0.511535 13 H 0.031947 14 H -0.022111 15 H -0.022105 16 O -1.105653 17 C 0.646613 18 H 0.012197 19 H -0.018519 20 H -0.018502 21 O -0.824107 22 C 0.506936 23 H 0.031265 24 H -0.022114 25 H -0.022116 26 H 0.073869 27 H 0.057365 28 H 0.001382 29 H -0.009881 30 H 0.001383 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.659413 2 O -1.090207 3 C 1.232896 4 C -0.556080 5 C 0.230026 6 C 0.257736 7 C 0.977966 8 C 0.311465 9 C 0.122371 11 O -0.830852 12 C 0.499266 16 O -1.105653 17 C 0.621789 21 O -0.824107 22 C 0.493971 Electronic spatial extent (au): = 4007.5063 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7669 Y= -3.3550 Z= 0.0009 Tot= 5.8292 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.2080 YY= -55.4270 ZZ= -86.0929 XY= 1.2875 XZ= 0.0021 YZ= 0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 30.3680 YY= 0.1490 ZZ= -30.5170 XY= 1.2875 XZ= 0.0021 YZ= 0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -117.7305 YYY= 5.1764 ZZZ= 0.0003 XYY= -2.3220 XXY= -48.1453 XXZ= 0.0018 XZZ= 0.4665 YZZ= 1.9179 YYZ= 0.0095 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1730.8344 YYYY= -1355.4278 ZZZZ= -105.3330 XXXY= 172.5522 XXXZ= 0.0162 YYYX= -85.1001 YYYZ= 0.0235 ZZZX= -0.0033 ZZZY= -0.0023 XXYY= -711.1696 XXZZ= -515.9731 YYZZ= -315.5744 XXYZ= -0.0024 YYXZ= 0.0127 ZZXY= -3.9696 N-N= 1.016079734311D+03 E-N=-3.714811230732D+03 KE= 7.221433513157D+02 Exact polarizability: 247.009 13.975 151.745 -0.000 -0.001 68.024 Approx polarizability: 460.560 59.152 224.202 -0.008 -0.004 100.225 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0011 -0.0007 0.0002 0.8909 1.8070 3.5375 Low frequencies --- 24.5653 35.8677 73.6424 Diagonal vibrational polarizability: 61.8155854 20.2409156 141.8440159 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 24.5493 35.8660 73.6423 Red. masses -- 1.1052 3.0942 3.1770 Frc consts -- 0.0004 0.0023 0.0102 IR Inten -- 0.8549 1.0844 8.6806 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.06 0.00 0.00 0.11 -0.00 0.00 0.14 2 8 0.00 -0.00 0.04 0.00 0.00 0.07 0.00 -0.00 0.02 3 6 0.00 -0.00 0.02 0.00 0.00 0.04 -0.00 -0.00 -0.07 4 6 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.13 5 6 0.00 -0.00 0.01 0.00 -0.00 -0.02 -0.00 -0.00 -0.14 6 6 0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.00 -0.00 -0.10 7 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.08 8 6 -0.00 -0.00 0.01 0.00 -0.00 -0.04 -0.00 -0.00 -0.08 9 6 -0.00 -0.00 0.01 0.00 -0.00 -0.04 -0.00 -0.00 -0.10 10 1 -0.00 -0.00 0.02 0.00 -0.00 -0.04 -0.00 0.00 -0.08 11 8 -0.00 -0.00 0.01 0.00 -0.00 -0.07 -0.00 0.00 -0.01 12 6 -0.00 -0.00 0.02 -0.00 0.00 -0.14 0.00 -0.00 0.18 13 1 -0.00 -0.00 0.02 -0.00 0.00 -0.17 0.00 -0.00 0.27 14 1 -0.01 0.00 0.02 0.02 -0.04 -0.15 -0.05 0.12 0.20 15 1 0.01 -0.00 0.02 -0.02 0.04 -0.15 0.05 -0.12 0.20 16 8 -0.00 0.00 -0.01 0.00 -0.00 0.05 0.00 -0.00 -0.04 17 6 0.00 0.00 -0.03 -0.00 0.00 0.31 -0.00 0.00 0.10 18 1 0.00 0.00 -0.04 -0.00 0.00 0.44 -0.00 0.00 0.13 19 1 0.01 -0.00 -0.03 -0.17 0.01 0.33 -0.08 0.04 0.14 20 1 -0.01 0.00 -0.03 0.17 -0.01 0.33 0.08 -0.04 0.14 21 8 0.00 0.00 -0.01 0.00 0.00 -0.08 -0.00 -0.00 -0.06 22 6 0.00 0.00 -0.00 0.00 -0.00 -0.18 0.00 0.00 0.23 23 1 0.00 0.00 -0.01 0.00 -0.00 -0.23 0.00 0.00 0.36 24 1 0.01 0.00 0.00 0.02 -0.07 -0.19 -0.04 0.19 0.27 25 1 -0.01 -0.00 0.00 -0.02 0.07 -0.19 0.04 -0.19 0.27 26 1 0.00 -0.00 0.01 0.00 -0.00 -0.03 -0.00 -0.00 -0.17 27 1 -0.00 -0.00 0.01 0.00 0.00 0.05 -0.00 -0.00 -0.07 28 1 0.22 -0.44 -0.37 0.02 -0.14 0.04 -0.04 -0.13 0.11 29 1 -0.00 -0.00 0.48 -0.00 -0.00 0.28 -0.00 -0.00 0.30 30 1 -0.22 0.44 -0.37 -0.02 0.14 0.04 0.04 0.13 0.11 4 5 6 A A A Frequencies -- 87.6056 101.0484 108.6311 Red. masses -- 3.5686 3.7366 3.3993 Frc consts -- 0.0161 0.0225 0.0236 IR Inten -- 6.0544 0.2690 0.8347 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.17 -0.00 0.32 -0.00 -0.00 0.00 0.09 2 8 0.00 0.00 0.02 0.08 0.11 0.00 0.00 0.00 -0.11 3 6 0.00 -0.00 -0.11 -0.01 -0.02 0.00 -0.00 -0.00 -0.01 4 6 0.00 -0.00 -0.15 0.02 -0.10 0.00 0.00 -0.00 -0.04 5 6 0.00 -0.00 -0.14 0.03 -0.09 -0.00 0.00 -0.00 0.08 6 6 0.00 -0.00 -0.00 0.02 -0.04 -0.00 0.00 -0.00 0.10 7 6 0.00 0.00 0.08 -0.01 -0.03 -0.00 -0.00 -0.00 -0.02 8 6 0.00 0.00 0.03 -0.03 -0.06 0.00 -0.00 -0.00 -0.09 9 6 0.00 -0.00 -0.08 -0.01 -0.10 0.00 -0.00 -0.00 -0.13 10 1 0.00 -0.00 -0.11 -0.03 -0.13 0.00 -0.00 -0.00 -0.22 11 8 0.00 0.00 0.09 -0.09 -0.04 0.00 -0.00 -0.00 -0.12 12 6 -0.00 0.00 -0.13 -0.16 -0.10 -0.00 -0.00 -0.00 0.18 13 1 -0.00 0.00 -0.12 -0.22 -0.07 -0.00 0.00 -0.00 0.29 14 1 0.14 -0.07 -0.23 -0.15 -0.14 0.00 -0.10 0.17 0.24 15 1 -0.14 0.07 -0.23 -0.15 -0.14 -0.00 0.10 -0.17 0.24 16 8 0.00 0.00 0.23 -0.03 0.01 -0.00 -0.00 0.00 -0.04 17 6 0.00 -0.00 -0.13 -0.00 0.06 0.00 0.00 0.00 -0.01 18 1 0.00 -0.00 -0.16 -0.04 0.09 0.00 -0.00 0.00 -0.06 19 1 0.18 -0.14 -0.25 0.02 0.07 0.00 0.00 0.05 0.03 20 1 -0.18 0.14 -0.25 0.02 0.07 -0.00 -0.00 -0.05 0.03 21 8 0.00 -0.00 0.10 0.06 0.01 -0.00 0.00 0.00 0.23 22 6 -0.00 -0.00 -0.02 0.14 -0.00 0.00 0.00 -0.00 -0.15 23 1 -0.00 -0.00 0.07 0.17 0.05 0.00 0.00 -0.00 -0.20 24 1 -0.11 -0.06 -0.11 0.16 -0.03 0.00 -0.06 -0.24 -0.27 25 1 0.11 0.06 -0.11 0.16 -0.03 0.00 0.06 0.24 -0.27 26 1 0.00 -0.00 -0.19 0.06 -0.09 -0.00 0.00 -0.00 0.18 27 1 -0.00 -0.00 -0.14 -0.13 -0.00 -0.00 -0.00 -0.00 0.12 28 1 -0.05 -0.17 0.13 0.06 0.41 0.00 -0.08 -0.13 0.08 29 1 -0.00 -0.00 0.38 -0.18 0.32 -0.00 -0.00 0.00 0.25 30 1 0.05 0.17 0.13 0.06 0.41 -0.00 0.08 0.13 0.08 7 8 9 A A A Frequencies -- 142.1175 149.8280 188.0177 Red. masses -- 3.8443 3.6832 3.4352 Frc consts -- 0.0457 0.0487 0.0715 IR Inten -- 5.1395 2.7817 2.6284 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.15 -0.00 0.00 0.01 -0.08 0.01 0.00 2 8 -0.00 -0.00 0.32 -0.00 0.00 -0.13 -0.07 -0.01 -0.00 3 6 -0.00 -0.00 0.00 -0.00 -0.00 0.10 -0.07 -0.01 -0.00 4 6 -0.00 -0.00 -0.04 -0.00 -0.00 0.08 -0.06 -0.03 0.00 5 6 -0.00 -0.00 -0.10 -0.00 -0.00 0.10 -0.05 -0.05 -0.00 6 6 -0.00 0.00 -0.01 -0.00 -0.00 -0.03 -0.05 -0.03 0.00 7 6 -0.00 0.00 0.01 -0.00 0.00 0.05 -0.07 -0.04 0.00 8 6 -0.00 -0.00 -0.08 -0.00 -0.00 -0.06 -0.05 -0.03 0.00 9 6 -0.00 -0.00 -0.03 -0.00 -0.00 -0.05 -0.05 -0.01 0.00 10 1 -0.00 -0.00 -0.03 -0.00 -0.00 -0.12 -0.05 -0.00 0.00 11 8 -0.00 -0.00 -0.18 -0.00 -0.00 -0.17 0.07 -0.07 -0.00 12 6 0.00 0.00 0.06 0.00 -0.00 0.06 0.25 0.09 -0.00 13 1 0.00 -0.00 0.02 0.00 -0.00 0.05 0.41 -0.01 -0.00 14 1 -0.17 0.06 0.18 -0.14 0.08 0.16 0.24 0.20 -0.00 15 1 0.17 -0.06 0.18 0.14 -0.08 0.16 0.24 0.20 -0.00 16 8 -0.00 0.00 0.12 -0.00 0.00 0.26 -0.08 -0.03 -0.00 17 6 -0.00 0.00 -0.01 -0.00 -0.00 -0.05 -0.04 0.06 -0.00 18 1 -0.00 0.00 0.02 -0.00 -0.00 0.16 -0.10 0.11 -0.00 19 1 0.05 -0.09 -0.08 0.08 -0.31 -0.28 0.00 0.07 0.00 20 1 -0.05 0.09 -0.08 -0.08 0.31 -0.28 0.00 0.07 0.00 21 8 0.00 0.00 0.09 -0.00 0.00 -0.18 0.02 0.07 0.00 22 6 -0.00 -0.00 -0.01 0.00 0.00 0.03 0.26 0.04 -0.00 23 1 -0.00 -0.00 0.10 0.00 0.00 -0.13 0.33 0.21 0.00 24 1 -0.12 -0.05 -0.10 0.19 0.11 0.18 0.31 -0.05 -0.00 25 1 0.12 0.05 -0.10 -0.19 -0.11 0.18 0.31 -0.05 -0.00 26 1 0.00 -0.00 -0.12 0.00 -0.00 0.15 -0.04 -0.05 -0.00 27 1 0.00 -0.00 -0.22 -0.00 0.00 0.28 -0.08 -0.01 -0.00 28 1 0.20 0.28 -0.14 -0.06 -0.06 0.02 -0.08 0.02 0.00 29 1 0.00 0.00 -0.48 -0.00 0.00 0.08 -0.10 0.01 0.00 30 1 -0.20 -0.28 -0.14 0.06 0.06 0.02 -0.08 0.02 0.00 10 11 12 A A A Frequencies -- 197.0880 206.7347 216.5487 Red. masses -- 1.7559 1.0947 3.5510 Frc consts -- 0.0402 0.0276 0.0981 IR Inten -- 0.3951 0.0003 2.6553 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 -0.00 0.00 0.00 0.02 0.05 0.00 2 8 0.00 -0.00 -0.07 0.00 -0.00 -0.00 0.05 -0.03 -0.00 3 6 0.00 -0.00 -0.08 -0.00 -0.00 -0.01 0.02 -0.06 0.00 4 6 0.00 -0.00 0.04 0.00 -0.00 0.00 0.01 -0.05 0.00 5 6 0.00 0.00 -0.07 -0.00 -0.00 -0.00 0.03 -0.02 -0.00 6 6 0.00 0.00 -0.01 0.00 -0.00 0.01 0.04 -0.03 -0.00 7 6 0.00 0.00 0.02 -0.00 -0.00 -0.02 -0.00 -0.02 0.00 8 6 0.00 0.00 0.04 -0.00 -0.00 0.00 -0.02 -0.05 0.00 9 6 0.00 0.00 0.18 -0.00 0.00 0.02 -0.02 -0.04 0.00 10 1 0.00 0.00 0.28 -0.00 0.00 0.04 -0.03 -0.04 0.00 11 8 -0.00 0.00 -0.10 0.00 -0.00 0.02 0.03 -0.07 0.00 12 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.14 0.02 -0.00 13 1 -0.00 0.00 -0.44 0.00 0.00 -0.02 0.23 -0.04 0.00 14 1 -0.34 -0.22 0.26 0.00 -0.02 -0.00 0.13 0.08 -0.00 15 1 0.34 0.22 0.26 -0.00 0.02 -0.00 0.13 0.08 -0.00 16 8 0.00 0.00 0.00 -0.00 -0.00 -0.06 -0.07 0.11 0.00 17 6 0.00 0.00 0.01 -0.00 0.00 -0.00 0.01 0.31 -0.00 18 1 0.00 0.00 -0.05 -0.00 0.00 0.57 -0.10 0.41 -0.00 19 1 0.02 0.04 0.04 -0.23 -0.44 -0.28 0.10 0.32 -0.00 20 1 -0.02 -0.04 0.04 0.23 0.44 -0.28 0.10 0.32 0.00 21 8 -0.00 -0.00 0.02 0.00 -0.00 0.04 -0.00 -0.10 -0.00 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.20 -0.08 0.00 23 1 -0.00 -0.00 0.17 -0.00 -0.00 0.06 -0.27 -0.22 -0.00 24 1 -0.14 0.01 -0.08 -0.05 -0.01 -0.03 -0.25 0.00 0.00 25 1 0.14 -0.01 -0.08 0.05 0.01 -0.03 -0.25 0.00 0.00 26 1 0.00 0.00 -0.18 -0.00 -0.00 -0.01 0.02 -0.02 -0.00 27 1 0.00 -0.00 -0.18 -0.00 -0.00 -0.03 0.00 -0.06 0.00 28 1 -0.05 -0.08 0.04 -0.00 -0.00 0.00 0.04 0.08 0.00 29 1 -0.00 -0.00 0.14 -0.00 0.00 0.01 -0.05 0.05 0.00 30 1 0.05 0.08 0.04 0.00 0.00 0.00 0.04 0.08 -0.00 13 14 15 A A A Frequencies -- 251.8843 270.2622 271.9411 Red. masses -- 1.1399 1.5851 3.7604 Frc consts -- 0.0426 0.0682 0.1638 IR Inten -- 0.5946 0.0619 2.1409 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.03 0.10 0.09 -0.00 2 8 0.00 -0.00 -0.03 0.00 -0.00 -0.00 0.15 -0.09 0.00 3 6 0.00 -0.00 0.07 0.00 -0.00 -0.11 0.10 -0.14 0.00 4 6 0.00 -0.00 0.05 0.00 -0.00 0.04 0.05 -0.07 -0.00 5 6 0.00 -0.00 -0.01 0.00 -0.00 -0.02 0.06 -0.03 0.00 6 6 0.00 0.00 -0.03 0.00 0.00 0.03 0.02 0.04 -0.00 7 6 -0.00 0.00 -0.01 -0.00 0.00 0.03 -0.07 0.05 -0.00 8 6 -0.00 0.00 -0.01 -0.00 0.00 0.03 -0.09 0.04 -0.00 9 6 -0.00 -0.00 0.03 -0.00 -0.00 0.14 -0.06 -0.04 -0.00 10 1 -0.00 -0.00 0.04 -0.00 -0.00 0.14 -0.11 -0.09 -0.00 11 8 -0.00 0.00 -0.02 -0.00 0.00 -0.11 -0.07 0.03 0.00 12 6 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.08 0.18 0.00 13 1 0.00 -0.00 0.24 0.00 0.00 0.51 0.24 0.09 -0.01 14 1 0.15 0.14 -0.12 0.27 0.33 -0.22 0.07 0.28 0.00 15 1 -0.15 -0.14 -0.12 -0.27 -0.32 -0.22 0.08 0.29 0.01 16 8 -0.00 0.00 0.02 -0.00 0.00 -0.00 -0.06 0.03 0.00 17 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.17 -0.18 0.00 18 1 0.00 -0.00 -0.03 -0.00 -0.00 0.01 -0.03 -0.31 -0.00 19 1 0.02 0.02 0.01 -0.01 -0.01 -0.00 -0.28 -0.20 -0.00 20 1 -0.02 -0.02 0.01 0.00 0.00 -0.00 -0.28 -0.20 0.00 21 8 0.00 0.00 -0.02 0.00 0.00 0.01 0.01 0.03 -0.00 22 6 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.07 0.04 -0.00 23 1 -0.00 0.00 0.52 -0.00 -0.00 -0.20 -0.10 -0.02 0.00 24 1 -0.44 0.06 -0.25 0.16 -0.02 0.10 -0.09 0.08 -0.00 25 1 0.44 -0.06 -0.25 -0.17 0.02 0.10 -0.09 0.08 -0.00 26 1 0.00 -0.00 -0.05 0.00 -0.00 -0.09 0.09 -0.03 0.00 27 1 0.00 -0.00 0.14 0.00 -0.00 -0.31 0.08 -0.14 0.01 28 1 -0.01 -0.01 -0.01 -0.02 -0.03 0.03 0.15 0.16 0.00 29 1 0.00 0.00 -0.00 -0.00 0.00 0.07 -0.05 0.08 -0.00 30 1 0.01 0.01 -0.01 0.02 0.03 0.03 0.15 0.15 -0.00 16 17 18 A A A Frequencies -- 316.2108 328.4712 366.5269 Red. masses -- 4.3933 3.2763 4.7179 Frc consts -- 0.2588 0.2083 0.3734 IR Inten -- 10.1818 0.1550 0.2439 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.11 -0.00 -0.00 0.00 -0.03 0.13 -0.03 0.00 2 8 0.10 0.19 -0.00 -0.00 0.00 -0.07 0.07 0.07 0.00 3 6 0.08 0.15 0.00 -0.00 -0.00 0.23 0.02 0.02 -0.00 4 6 0.06 0.07 0.00 -0.00 -0.00 0.02 0.01 -0.02 0.00 5 6 -0.03 -0.02 -0.00 0.00 -0.00 -0.22 -0.03 -0.03 0.00 6 6 -0.03 -0.09 -0.00 -0.00 0.00 -0.16 -0.07 0.05 0.00 7 6 -0.10 -0.05 -0.00 0.00 0.00 -0.14 -0.07 -0.03 0.00 8 6 -0.04 0.02 -0.00 -0.00 -0.00 -0.06 -0.01 -0.07 -0.00 9 6 -0.02 0.07 0.00 -0.00 -0.00 0.11 -0.02 -0.03 0.00 10 1 -0.05 0.03 0.00 -0.00 -0.00 0.35 -0.03 -0.04 0.00 11 8 -0.01 0.01 -0.00 0.00 -0.00 0.02 0.11 -0.14 0.00 12 6 -0.03 -0.01 0.00 0.00 -0.00 -0.01 0.07 -0.24 -0.00 13 1 -0.06 0.01 0.00 0.00 -0.00 0.08 -0.04 -0.18 0.00 14 1 -0.03 -0.02 -0.00 0.07 0.03 -0.06 0.07 -0.30 0.00 15 1 -0.03 -0.02 0.00 -0.07 -0.03 -0.06 0.07 -0.30 -0.00 16 8 -0.15 0.01 0.00 0.00 -0.00 0.05 -0.07 -0.07 0.00 17 6 -0.17 0.04 -0.00 0.00 -0.00 0.01 -0.05 -0.01 -0.00 18 1 -0.17 0.04 -0.00 0.00 -0.00 -0.01 -0.09 0.03 -0.00 19 1 -0.16 0.04 -0.00 0.02 0.01 0.02 -0.01 -0.00 0.00 20 1 -0.16 0.04 0.00 -0.02 -0.01 0.02 -0.01 -0.00 -0.00 21 8 -0.03 -0.11 0.00 0.00 0.00 0.16 0.01 0.22 -0.00 22 6 0.10 -0.15 0.00 -0.00 0.00 0.01 -0.12 0.29 -0.00 23 1 0.16 -0.02 -0.00 -0.00 -0.00 -0.36 -0.19 0.14 0.00 24 1 0.14 -0.21 0.00 0.26 -0.12 0.13 -0.17 0.36 -0.00 25 1 0.14 -0.21 -0.00 -0.26 0.13 0.13 -0.17 0.36 0.00 26 1 -0.12 -0.00 -0.00 0.00 -0.00 -0.23 -0.04 -0.03 0.00 27 1 0.03 0.16 0.00 -0.00 -0.00 0.52 -0.02 0.03 -0.00 28 1 0.14 -0.25 -0.00 0.00 0.00 -0.03 0.09 -0.09 -0.00 29 1 0.51 -0.10 0.00 -0.00 0.00 -0.04 0.23 -0.03 0.00 30 1 0.14 -0.25 0.00 -0.00 -0.00 -0.03 0.09 -0.09 0.00 19 20 21 A A A Frequencies -- 387.2899 412.9128 423.8528 Red. masses -- 4.1346 4.3083 4.5115 Frc consts -- 0.3654 0.4328 0.4775 IR Inten -- 26.6930 7.6321 0.1475 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.03 0.00 -0.00 -0.00 -0.02 -0.04 -0.10 0.00 2 8 -0.05 -0.08 0.00 -0.00 0.00 -0.03 -0.11 0.22 0.00 3 6 0.00 -0.01 -0.00 -0.00 0.00 0.17 -0.13 0.13 -0.00 4 6 0.00 0.07 0.00 -0.00 -0.00 -0.12 -0.01 -0.14 0.00 5 6 0.06 0.12 0.00 0.00 0.00 -0.20 0.11 -0.07 0.00 6 6 0.09 0.04 -0.00 0.00 0.00 0.19 0.12 0.01 -0.00 7 6 0.03 0.05 -0.00 0.00 0.00 0.31 0.08 0.04 -0.00 8 6 0.03 -0.02 -0.00 0.00 -0.00 0.19 -0.02 -0.08 -0.00 9 6 -0.00 0.07 0.00 0.00 -0.00 -0.06 0.01 -0.16 -0.00 10 1 0.02 0.09 0.00 0.00 -0.00 -0.24 0.02 -0.15 0.00 11 8 0.14 -0.07 0.00 0.00 -0.00 -0.10 -0.11 -0.07 0.00 12 6 0.04 -0.21 -0.00 0.00 -0.00 0.00 0.04 0.07 -0.00 13 1 -0.12 -0.12 0.00 0.00 -0.00 0.06 0.22 -0.04 -0.00 14 1 0.04 -0.31 0.00 -0.03 0.08 0.02 0.03 0.18 -0.00 15 1 0.04 -0.31 -0.00 0.03 -0.08 0.02 0.03 0.18 0.00 16 8 -0.04 0.23 0.00 -0.00 0.00 -0.13 0.05 0.14 0.00 17 6 -0.23 -0.06 -0.00 -0.00 -0.00 -0.02 -0.04 -0.07 0.00 18 1 0.01 -0.27 0.00 0.00 -0.00 0.03 0.11 -0.20 0.00 19 1 -0.39 -0.09 -0.00 -0.06 0.00 -0.01 -0.15 -0.09 -0.00 20 1 -0.39 -0.09 0.00 0.06 -0.00 -0.01 -0.15 -0.09 0.00 21 8 0.04 -0.05 0.00 0.00 -0.00 -0.06 0.14 0.00 0.00 22 6 0.05 -0.06 0.00 -0.00 0.00 0.00 -0.05 0.03 0.00 23 1 0.06 -0.04 0.00 -0.00 -0.00 -0.03 -0.13 -0.14 0.00 24 1 0.05 -0.07 0.00 0.04 0.04 0.04 -0.11 0.12 -0.00 25 1 0.05 -0.07 -0.00 -0.04 -0.04 0.04 -0.11 0.12 0.00 26 1 0.07 0.11 0.00 0.00 0.00 -0.59 0.19 -0.09 0.00 27 1 0.07 -0.02 -0.00 -0.00 0.00 0.51 -0.29 0.16 -0.00 28 1 -0.07 0.10 0.00 0.02 0.01 -0.02 -0.13 -0.24 -0.01 29 1 -0.22 0.03 0.00 -0.00 -0.00 -0.04 0.26 -0.09 0.00 30 1 -0.07 0.10 -0.00 -0.02 -0.01 -0.02 -0.13 -0.24 0.01 22 23 24 A A A Frequencies -- 506.7389 524.6742 564.1195 Red. masses -- 6.2085 6.8889 4.3359 Frc consts -- 0.9393 1.1173 0.8130 IR Inten -- 3.4583 5.5549 0.0429 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 -0.01 -0.00 -0.03 0.02 0.00 0.00 -0.00 -0.00 2 8 -0.09 -0.03 0.00 -0.02 -0.02 -0.00 -0.00 0.00 -0.00 3 6 0.02 0.07 0.00 0.05 0.05 -0.00 -0.00 -0.00 0.01 4 6 0.11 -0.04 0.00 -0.01 0.20 0.00 -0.00 -0.00 -0.04 5 6 0.07 -0.19 -0.00 0.09 0.22 0.00 0.00 0.00 -0.03 6 6 0.06 -0.14 0.00 0.20 -0.05 -0.00 0.00 0.00 0.38 7 6 -0.11 -0.08 0.00 -0.05 -0.10 0.00 -0.00 0.00 -0.05 8 6 0.11 0.14 -0.00 -0.17 -0.07 0.00 -0.00 0.00 -0.36 9 6 0.17 -0.00 -0.00 -0.23 0.21 -0.00 -0.00 0.00 0.06 10 1 0.09 -0.09 -0.00 -0.20 0.24 -0.00 -0.00 -0.00 0.63 11 8 0.16 0.21 -0.00 -0.14 -0.13 0.00 0.00 0.00 0.09 12 6 -0.07 0.07 0.00 -0.00 -0.02 -0.00 0.00 0.00 0.01 13 1 -0.27 0.19 0.00 0.14 -0.10 -0.00 0.00 0.00 -0.01 14 1 -0.05 -0.07 0.00 -0.01 0.08 -0.00 0.04 -0.05 -0.01 15 1 -0.05 -0.07 -0.00 -0.01 0.08 0.00 -0.04 0.05 -0.01 16 8 -0.16 -0.14 0.00 -0.05 -0.19 0.00 0.00 -0.00 0.03 17 6 -0.16 0.04 -0.00 0.07 -0.04 0.00 0.00 -0.00 -0.01 18 1 -0.26 0.12 -0.00 -0.09 0.10 -0.00 0.00 0.00 -0.03 19 1 -0.07 0.05 -0.00 0.17 -0.01 0.00 0.04 -0.01 -0.02 20 1 -0.07 0.05 0.00 0.17 -0.01 -0.00 -0.04 0.01 -0.02 21 8 0.23 0.01 -0.00 0.31 -0.03 -0.00 0.00 -0.00 -0.09 22 6 -0.06 0.05 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.01 23 1 -0.19 -0.23 0.00 -0.15 -0.31 0.00 -0.00 -0.00 0.01 24 1 -0.16 0.22 -0.00 -0.11 0.17 -0.00 -0.00 0.05 0.00 25 1 -0.16 0.22 0.00 -0.11 0.17 0.00 0.00 -0.05 0.00 26 1 -0.03 -0.17 -0.00 -0.09 0.26 0.00 0.00 0.00 -0.53 27 1 0.05 0.06 -0.00 0.15 0.03 -0.00 -0.00 -0.00 0.06 28 1 -0.13 0.03 -0.00 -0.02 0.04 0.00 0.01 0.00 -0.00 29 1 -0.21 -0.01 -0.00 -0.08 0.02 -0.00 0.00 -0.00 -0.01 30 1 -0.13 0.03 0.00 -0.02 0.04 -0.00 -0.01 -0.00 -0.00 25 26 27 A A A Frequencies -- 597.6077 663.1283 699.4792 Red. masses -- 4.1929 4.6094 10.8817 Frc consts -- 0.8823 1.1942 3.1369 IR Inten -- 4.6231 19.9582 0.0342 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.06 -0.00 0.00 -0.00 -0.00 0.00 2 8 0.00 0.00 -0.01 -0.00 0.08 0.00 -0.00 -0.00 0.00 3 6 -0.00 -0.00 -0.04 -0.12 -0.12 -0.00 0.00 0.00 -0.01 4 6 -0.00 0.00 0.45 -0.09 -0.14 -0.00 0.00 0.00 -0.09 5 6 0.00 0.00 -0.17 0.08 0.01 0.00 -0.00 -0.00 0.15 6 6 0.00 0.00 0.00 0.06 0.08 -0.00 -0.00 -0.00 -0.42 7 6 0.00 0.00 0.07 -0.08 0.12 0.00 0.00 -0.00 0.65 8 6 -0.00 -0.00 -0.09 -0.16 0.16 -0.00 0.00 -0.00 -0.47 9 6 -0.00 -0.00 -0.18 -0.22 -0.01 0.00 0.00 -0.00 0.13 10 1 -0.00 -0.00 -0.48 -0.37 -0.18 -0.00 0.00 0.00 0.32 11 8 0.00 -0.00 0.05 0.21 0.13 -0.00 -0.00 -0.00 0.08 12 6 0.00 0.00 0.01 0.04 -0.05 -0.00 -0.00 0.00 0.01 13 1 0.00 0.00 -0.07 -0.28 0.13 0.00 0.00 -0.00 -0.02 14 1 -0.01 -0.04 0.02 0.05 -0.28 0.01 0.02 -0.03 -0.00 15 1 0.01 0.04 0.02 0.05 -0.28 -0.01 -0.02 0.03 -0.00 16 8 0.00 0.00 -0.02 0.01 -0.04 -0.00 0.00 0.00 -0.12 17 6 0.00 -0.00 -0.00 0.11 -0.04 0.00 -0.00 0.00 -0.01 18 1 0.00 -0.00 0.00 0.03 0.03 0.00 0.00 -0.00 0.01 19 1 -0.01 0.00 -0.00 0.13 -0.02 0.01 -0.03 -0.00 -0.02 20 1 0.01 -0.00 -0.00 0.13 -0.02 -0.01 0.03 0.00 -0.02 21 8 -0.00 -0.00 0.03 0.04 -0.03 0.00 -0.00 0.00 0.06 22 6 0.00 -0.00 0.00 -0.00 -0.10 0.00 0.00 0.00 0.00 23 1 0.00 -0.00 -0.05 -0.00 -0.09 0.00 0.00 0.00 -0.03 24 1 0.03 -0.01 0.02 0.00 -0.09 0.00 0.01 -0.03 0.00 25 1 -0.03 0.01 0.02 0.00 -0.09 -0.00 -0.01 0.03 0.00 26 1 0.00 -0.00 -0.49 0.24 -0.02 0.00 -0.00 0.00 0.04 27 1 -0.00 -0.00 -0.47 -0.31 -0.09 0.00 0.00 0.00 0.02 28 1 -0.03 -0.02 0.02 0.00 -0.09 -0.00 0.00 0.00 -0.00 29 1 0.00 -0.00 0.04 0.19 0.00 0.00 -0.00 -0.00 -0.00 30 1 0.03 0.02 0.02 0.00 -0.09 0.00 -0.00 -0.00 -0.00 28 29 30 A A A Frequencies -- 744.7116 778.2698 832.4146 Red. masses -- 4.9037 5.2311 1.4448 Frc consts -- 1.6023 1.8668 0.5898 IR Inten -- 5.6281 0.4627 7.8816 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.04 -0.00 0.07 0.01 0.00 -0.00 -0.00 -0.00 2 8 -0.02 0.02 0.00 -0.00 0.04 -0.00 0.00 0.00 -0.01 3 6 0.17 0.17 -0.00 -0.14 -0.14 0.00 0.00 0.00 0.03 4 6 0.25 -0.04 0.00 -0.13 -0.05 0.00 0.00 -0.00 0.00 5 6 0.23 0.01 -0.00 0.12 0.31 -0.00 -0.00 -0.00 -0.16 6 6 0.05 0.15 -0.00 0.09 0.15 -0.00 0.00 0.00 0.07 7 6 -0.08 0.09 -0.00 0.05 -0.03 0.00 0.00 0.00 0.03 8 6 -0.09 0.03 0.00 0.13 -0.07 -0.00 -0.00 -0.00 -0.06 9 6 -0.01 -0.06 -0.00 0.17 -0.10 0.00 -0.00 0.00 0.06 10 1 -0.18 -0.26 0.00 0.34 0.09 0.00 0.00 -0.00 -0.26 11 8 -0.05 -0.05 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.01 12 6 0.05 -0.06 -0.00 -0.04 0.05 0.00 -0.00 0.00 0.00 13 1 0.08 -0.08 -0.00 0.02 0.02 -0.00 0.00 0.00 -0.01 14 1 0.04 -0.03 0.00 -0.03 0.08 -0.00 -0.00 -0.00 0.00 15 1 0.04 -0.03 -0.00 -0.03 0.08 0.00 0.00 0.00 0.00 16 8 -0.04 -0.12 0.00 -0.06 -0.22 0.00 0.00 0.00 -0.01 17 6 0.01 0.00 0.00 -0.20 0.07 -0.00 -0.00 0.00 -0.00 18 1 -0.13 0.12 -0.00 -0.32 0.18 -0.00 0.00 -0.00 0.00 19 1 0.12 0.02 0.00 -0.03 0.09 -0.00 -0.01 0.00 0.00 20 1 0.12 0.02 -0.00 -0.03 0.09 0.00 0.01 -0.00 0.00 21 8 -0.19 0.00 0.00 -0.05 -0.00 0.00 -0.00 -0.00 -0.02 22 6 -0.02 -0.03 0.00 -0.00 -0.02 0.00 -0.00 0.00 -0.00 23 1 0.10 0.24 -0.00 0.05 0.09 -0.00 -0.00 0.00 0.04 24 1 0.08 -0.19 0.01 0.04 -0.08 0.00 -0.01 -0.01 -0.01 25 1 0.08 -0.19 -0.01 0.04 -0.08 -0.00 0.01 0.01 -0.01 26 1 0.41 -0.03 0.00 0.37 0.26 0.00 -0.00 0.00 0.93 27 1 0.24 0.16 -0.00 -0.25 -0.12 -0.00 -0.00 0.00 -0.15 28 1 -0.13 0.02 -0.01 0.02 -0.06 -0.00 -0.01 -0.00 0.00 29 1 -0.20 -0.04 -0.00 0.16 0.01 0.00 -0.00 -0.00 0.01 30 1 -0.13 0.02 0.01 0.02 -0.06 0.00 0.01 0.00 0.00 31 32 33 A A A Frequencies -- 866.8423 944.4769 967.1274 Red. masses -- 1.3357 6.6182 1.5178 Frc consts -- 0.5914 3.4783 0.8364 IR Inten -- 33.7186 14.9459 7.1154 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.15 -0.04 -0.00 -0.00 -0.00 0.01 2 8 -0.00 -0.00 -0.00 0.09 0.10 0.00 0.00 0.00 0.04 3 6 -0.00 0.00 0.00 0.04 -0.08 0.00 -0.00 -0.00 -0.19 4 6 -0.00 0.00 0.04 0.04 -0.02 0.00 -0.00 0.00 0.07 5 6 -0.00 0.00 -0.03 0.11 0.02 -0.00 -0.00 0.00 -0.04 6 6 -0.00 -0.00 -0.00 0.12 -0.16 -0.00 -0.00 -0.00 0.01 7 6 0.00 0.00 0.04 0.14 -0.23 0.00 -0.00 0.00 0.01 8 6 0.00 0.00 0.05 -0.02 -0.14 0.00 -0.00 -0.00 -0.01 9 6 0.00 -0.00 -0.15 -0.21 0.09 -0.00 0.00 -0.00 0.00 10 1 -0.00 0.00 0.93 -0.25 0.05 0.00 0.00 -0.00 0.04 11 8 -0.00 0.00 -0.02 0.18 -0.01 -0.00 0.00 0.00 -0.00 12 6 0.00 -0.00 -0.00 -0.15 0.19 0.00 -0.00 -0.00 -0.00 13 1 -0.00 -0.00 0.04 -0.24 0.24 0.00 0.00 -0.00 0.00 14 1 0.01 -0.00 -0.01 -0.11 0.05 -0.01 -0.00 0.00 0.00 15 1 -0.01 0.00 -0.01 -0.11 0.05 0.01 0.00 -0.00 0.00 16 8 0.00 0.00 -0.01 0.06 0.02 0.00 -0.00 0.00 -0.00 17 6 -0.00 0.00 -0.00 -0.06 0.04 -0.00 0.00 -0.00 -0.00 18 1 0.00 -0.00 -0.00 0.09 -0.08 0.00 0.00 -0.00 0.00 19 1 0.00 -0.00 -0.00 -0.10 0.02 -0.01 -0.00 0.00 -0.00 20 1 -0.00 0.00 -0.00 -0.10 0.02 0.01 0.00 -0.00 -0.00 21 8 0.00 0.00 -0.00 -0.17 -0.13 0.00 0.00 0.00 -0.00 22 6 0.00 -0.00 0.00 0.01 0.29 -0.00 0.00 -0.00 0.00 23 1 -0.00 -0.00 0.01 0.06 0.40 -0.00 -0.00 -0.00 0.01 24 1 -0.00 -0.00 -0.00 0.07 0.13 -0.01 -0.00 -0.00 -0.00 25 1 0.00 0.00 -0.00 0.07 0.13 0.01 0.00 0.00 -0.00 26 1 -0.00 0.00 0.31 0.08 0.03 0.00 -0.00 0.00 0.17 27 1 -0.00 0.00 -0.12 -0.07 -0.06 -0.00 0.00 -0.00 0.96 28 1 -0.01 -0.00 0.00 -0.13 -0.09 -0.02 0.04 0.01 -0.01 29 1 0.00 0.00 0.01 0.02 -0.03 0.00 0.00 0.00 -0.03 30 1 0.01 0.00 0.00 -0.13 -0.09 0.02 -0.04 -0.01 -0.01 34 35 36 A A A Frequencies -- 990.1678 1005.9226 1026.7430 Red. masses -- 6.9330 8.2205 4.3443 Frc consts -- 4.0048 4.9009 2.6983 IR Inten -- 96.3051 22.3457 182.3904 Atom AN X Y Z X Y Z X Y Z 1 6 0.39 0.13 0.00 0.00 0.01 0.00 0.03 0.03 0.00 2 8 -0.33 -0.24 -0.00 -0.00 0.01 0.00 -0.04 0.02 -0.00 3 6 -0.09 0.25 -0.00 -0.03 -0.06 -0.00 -0.08 -0.14 0.00 4 6 0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.00 5 6 0.11 -0.06 -0.00 -0.01 -0.27 0.00 0.14 -0.09 -0.00 6 6 0.09 -0.03 -0.00 -0.00 0.03 0.00 0.08 -0.07 -0.00 7 6 0.04 -0.03 0.00 0.21 0.11 -0.00 -0.08 -0.03 0.00 8 6 -0.04 -0.04 0.00 0.01 0.11 0.00 0.06 0.10 -0.00 9 6 -0.07 -0.03 0.00 -0.15 0.24 -0.00 0.10 0.21 -0.00 10 1 -0.15 -0.11 -0.00 -0.14 0.26 0.00 0.31 0.47 0.00 11 8 0.06 -0.01 -0.00 -0.15 0.04 0.00 -0.15 0.05 0.00 12 6 -0.04 0.06 0.00 0.11 -0.13 -0.00 0.09 -0.14 -0.00 13 1 -0.09 0.09 0.00 0.13 -0.15 -0.00 0.20 -0.20 -0.00 14 1 -0.03 0.00 -0.00 0.08 -0.06 0.00 0.06 0.02 -0.00 15 1 -0.03 0.00 0.00 0.08 -0.06 -0.00 0.06 0.02 0.00 16 8 0.02 -0.02 0.00 0.33 -0.20 0.00 -0.13 0.06 -0.00 17 6 -0.03 0.02 -0.00 -0.36 0.19 -0.00 0.13 -0.07 0.00 18 1 -0.01 -0.00 0.00 -0.16 0.02 -0.00 0.03 0.01 0.00 19 1 -0.01 0.01 -0.00 -0.20 0.13 -0.04 0.08 -0.04 0.02 20 1 -0.01 0.01 0.00 -0.20 0.13 0.04 0.08 -0.04 -0.02 21 8 -0.07 -0.06 0.00 0.00 0.01 -0.00 -0.08 -0.11 0.00 22 6 -0.01 0.11 -0.00 -0.01 -0.02 0.00 -0.00 0.15 -0.00 23 1 0.04 0.20 -0.00 -0.01 -0.01 0.00 0.04 0.24 -0.00 24 1 0.04 0.02 0.00 -0.00 -0.02 0.00 0.05 0.03 -0.00 25 1 0.04 0.02 -0.00 -0.00 -0.02 -0.00 0.05 0.03 0.00 26 1 0.24 -0.09 0.00 0.07 -0.29 0.00 0.31 -0.13 0.00 27 1 0.04 0.23 0.00 -0.13 -0.04 0.00 -0.24 -0.11 0.00 28 1 0.31 0.22 0.07 -0.02 -0.04 -0.00 -0.06 -0.09 -0.00 29 1 -0.02 0.10 -0.00 0.05 0.01 0.00 0.15 0.03 0.00 30 1 0.31 0.22 -0.07 -0.02 -0.04 0.00 -0.06 -0.09 0.00 37 38 39 A A A Frequencies -- 1065.2499 1166.8587 1176.5198 Red. masses -- 4.2328 1.2449 2.5429 Frc consts -- 2.8299 0.9987 2.0738 IR Inten -- 11.9138 1.0590 258.0844 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 -0.00 -0.00 0.00 0.00 0.10 -0.00 2 8 -0.02 0.01 0.00 0.00 0.00 -0.00 -0.06 -0.02 0.00 3 6 -0.02 -0.05 -0.00 -0.00 0.00 0.00 0.03 -0.04 0.00 4 6 0.01 -0.00 0.00 -0.00 0.00 0.00 0.06 0.00 -0.00 5 6 0.09 -0.17 0.00 -0.00 -0.00 -0.00 0.04 0.06 -0.00 6 6 -0.02 0.11 -0.00 0.00 0.00 -0.00 0.01 -0.08 0.00 7 6 -0.02 -0.01 -0.00 -0.00 0.00 -0.00 0.04 -0.16 0.00 8 6 0.05 -0.11 0.00 0.00 -0.00 0.00 0.02 -0.02 -0.00 9 6 -0.03 0.20 -0.00 0.00 -0.00 0.00 -0.03 -0.01 0.00 10 1 0.24 0.51 0.00 0.00 0.00 -0.01 -0.21 -0.22 0.00 11 8 0.12 -0.14 -0.00 0.00 -0.00 0.00 -0.06 0.09 0.00 12 6 -0.16 0.12 0.00 -0.00 0.00 -0.00 0.08 -0.03 -0.00 13 1 0.03 0.00 -0.00 0.00 -0.00 0.00 -0.12 0.10 0.00 14 1 -0.11 0.18 -0.03 -0.01 0.00 0.00 0.03 -0.12 0.03 15 1 -0.11 0.18 0.03 0.01 -0.00 0.00 0.04 -0.12 -0.03 16 8 -0.04 0.02 -0.00 0.00 -0.00 -0.06 -0.01 0.00 -0.00 17 6 0.03 -0.03 0.00 -0.00 0.00 0.13 0.03 0.05 0.00 18 1 -0.03 0.02 -0.00 0.00 -0.00 -0.28 0.32 -0.20 0.00 19 1 0.04 -0.01 0.01 0.57 -0.32 -0.15 -0.23 -0.05 -0.04 20 1 0.04 -0.01 -0.01 -0.57 0.32 -0.15 -0.23 -0.05 0.04 21 8 0.01 0.19 -0.00 0.00 -0.00 -0.00 -0.02 0.16 -0.00 22 6 -0.06 -0.20 0.00 0.00 0.00 0.01 -0.06 -0.10 0.00 23 1 0.02 -0.01 -0.00 -0.00 -0.00 -0.01 0.06 0.18 -0.00 24 1 0.01 -0.20 0.03 -0.01 -0.03 -0.01 0.03 -0.11 0.04 25 1 0.01 -0.20 -0.03 0.01 0.03 -0.01 0.03 -0.11 -0.04 26 1 0.40 -0.24 0.00 -0.00 -0.00 0.00 -0.06 0.08 -0.00 27 1 -0.09 -0.04 0.00 -0.00 0.00 -0.00 0.07 -0.06 0.00 28 1 -0.04 -0.05 -0.00 0.00 0.00 -0.00 -0.19 -0.24 -0.04 29 1 0.07 0.02 0.00 -0.00 -0.00 -0.00 0.44 0.11 0.00 30 1 -0.04 -0.05 0.00 -0.00 -0.00 -0.00 -0.19 -0.24 0.04 40 41 42 A A A Frequencies -- 1178.5690 1180.9050 1181.7360 Red. masses -- 1.2510 1.2629 1.2665 Frc consts -- 1.0238 1.0376 1.0421 IR Inten -- 0.3548 1.6528 0.8445 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.13 -0.00 0.00 0.01 0.00 -0.00 0.00 2 8 0.00 -0.00 0.06 -0.00 -0.00 -0.00 0.00 0.00 -0.00 3 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 4 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 5 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 6 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 7 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 9 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 10 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 11 8 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.06 12 6 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.00 -0.00 -0.13 13 1 0.00 -0.00 0.01 -0.00 0.00 -0.04 0.00 -0.00 0.28 14 1 -0.01 0.01 0.00 0.07 -0.07 -0.03 -0.48 0.43 0.17 15 1 0.01 -0.01 0.00 -0.07 0.07 -0.03 0.48 -0.43 0.17 16 8 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 17 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 18 1 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 19 1 0.00 -0.00 -0.00 -0.03 0.01 0.01 -0.01 0.01 0.00 20 1 -0.00 0.00 -0.00 0.03 -0.01 0.01 0.01 -0.01 0.00 21 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.06 0.00 0.00 -0.01 22 6 0.00 0.00 0.01 0.00 0.00 0.13 -0.00 -0.00 0.02 23 1 -0.00 -0.00 -0.01 -0.00 -0.00 -0.27 0.00 0.00 -0.04 24 1 -0.01 -0.03 -0.01 -0.14 -0.62 -0.17 -0.02 -0.10 -0.03 25 1 0.01 0.03 -0.01 0.14 0.62 -0.17 0.02 0.10 -0.03 26 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.00 -0.00 -0.00 27 1 0.00 -0.00 0.05 0.00 -0.00 -0.00 -0.00 0.00 -0.01 28 1 -0.63 -0.13 0.16 0.02 0.00 -0.01 0.02 0.00 -0.00 29 1 -0.00 -0.00 0.30 0.00 0.00 -0.01 -0.00 -0.00 -0.01 30 1 0.63 0.13 0.16 -0.02 -0.01 -0.01 -0.02 -0.00 -0.00 43 44 45 A A A Frequencies -- 1183.4090 1208.1488 1219.1821 Red. masses -- 1.6822 1.4020 1.3404 Frc consts -- 1.3880 1.2057 1.1739 IR Inten -- 127.4037 36.7153 58.6505 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.13 0.00 0.00 -0.01 -0.00 0.01 -0.01 -0.00 2 8 -0.05 -0.03 -0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 3 6 0.04 -0.05 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.00 4 6 0.03 0.03 -0.00 -0.00 -0.01 0.00 0.02 -0.00 -0.00 5 6 -0.02 -0.01 0.00 0.00 0.01 0.00 -0.01 0.02 -0.00 6 6 -0.01 0.02 -0.00 -0.03 0.02 -0.00 0.04 -0.03 0.00 7 6 -0.02 0.08 -0.00 -0.04 0.01 -0.00 -0.01 -0.01 -0.00 8 6 -0.01 0.04 0.00 -0.01 0.05 0.00 0.02 0.04 0.00 9 6 0.03 -0.01 -0.00 0.02 0.01 -0.00 -0.01 -0.01 0.00 10 1 -0.06 -0.13 0.00 -0.02 -0.04 -0.00 -0.17 -0.20 -0.00 11 8 0.04 -0.07 0.00 0.03 -0.03 -0.00 0.04 0.02 -0.00 12 6 -0.06 0.02 -0.00 -0.06 -0.02 0.00 -0.07 -0.07 0.00 13 1 0.12 -0.09 0.00 0.24 -0.20 -0.00 0.40 -0.36 -0.00 14 1 -0.02 0.08 -0.02 -0.02 0.17 -0.04 -0.02 0.30 -0.06 15 1 -0.02 0.08 0.03 -0.02 0.17 0.04 -0.02 0.30 0.06 16 8 0.02 -0.01 0.00 -0.01 -0.06 0.00 0.02 0.02 -0.00 17 6 -0.02 -0.01 -0.00 0.06 0.11 -0.00 -0.02 -0.02 0.00 18 1 -0.11 0.07 -0.00 0.54 -0.31 0.00 -0.09 0.05 -0.00 19 1 0.07 0.02 0.01 -0.40 -0.10 -0.09 0.10 0.02 0.02 20 1 0.07 0.02 -0.01 -0.40 -0.10 0.09 0.10 0.02 -0.02 21 8 -0.00 -0.06 -0.00 -0.00 -0.03 0.00 0.03 0.02 -0.00 22 6 0.04 0.04 0.00 0.03 0.01 -0.00 -0.08 -0.00 0.00 23 1 -0.04 -0.14 -0.00 -0.04 -0.15 0.00 0.10 0.41 -0.00 24 1 -0.04 0.09 -0.02 -0.04 0.07 -0.02 0.12 -0.20 0.05 25 1 -0.04 0.09 0.02 -0.04 0.07 0.02 0.12 -0.20 -0.05 26 1 -0.15 0.02 -0.00 0.12 -0.01 -0.00 -0.27 0.07 -0.00 27 1 0.18 -0.09 -0.00 -0.02 0.00 0.00 -0.12 0.00 0.00 28 1 -0.26 -0.33 -0.06 0.03 0.04 0.01 0.03 0.04 0.01 29 1 0.61 0.15 -0.00 -0.08 -0.02 -0.00 -0.07 -0.02 -0.00 30 1 -0.26 -0.33 0.06 0.03 0.04 -0.01 0.03 0.04 -0.01 46 47 48 A A A Frequencies -- 1225.6084 1260.8343 1290.8438 Red. masses -- 1.6181 1.9308 1.6190 Frc consts -- 1.4321 1.8084 1.5895 IR Inten -- 103.3918 12.7476 86.3926 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.04 0.03 0.00 -0.01 0.01 0.00 2 8 0.01 -0.01 -0.00 0.05 -0.03 -0.00 0.01 -0.02 -0.00 3 6 0.00 0.00 0.00 0.04 0.08 0.00 0.01 0.03 -0.00 4 6 -0.03 0.02 -0.00 -0.13 0.00 0.00 -0.01 -0.02 0.00 5 6 -0.04 -0.03 0.00 -0.03 -0.02 0.00 0.05 -0.02 -0.00 6 6 0.01 0.04 0.00 -0.06 0.03 -0.00 0.08 -0.05 0.00 7 6 -0.03 0.05 -0.00 0.05 -0.02 0.00 -0.05 0.09 -0.00 8 6 -0.04 0.01 -0.00 0.00 -0.08 0.00 -0.06 -0.09 0.00 9 6 0.04 -0.02 -0.00 -0.06 -0.05 0.00 -0.04 -0.07 0.00 10 1 0.15 0.11 0.00 0.09 0.13 -0.00 0.50 0.56 -0.00 11 8 -0.01 -0.06 0.00 0.02 0.12 -0.00 0.03 0.07 -0.00 12 6 0.02 0.06 -0.00 0.00 -0.07 -0.00 0.00 -0.04 -0.00 13 1 -0.24 0.22 0.00 0.14 -0.15 -0.00 -0.02 -0.02 -0.00 14 1 0.01 -0.20 0.03 -0.00 0.19 -0.03 -0.01 0.13 -0.01 15 1 0.01 -0.20 -0.03 -0.00 0.19 0.03 -0.01 0.13 0.01 16 8 0.00 -0.03 0.00 -0.02 0.00 -0.00 0.02 -0.02 0.00 17 6 0.02 0.04 -0.00 0.01 -0.01 0.00 -0.00 0.02 -0.00 18 1 0.18 -0.10 0.00 -0.05 0.04 -0.00 0.09 -0.05 0.00 19 1 -0.14 -0.03 -0.03 -0.01 0.01 0.01 -0.04 -0.01 -0.02 20 1 -0.14 -0.03 0.03 -0.01 0.01 -0.01 -0.04 -0.01 0.02 21 8 0.08 -0.06 -0.00 0.05 -0.04 -0.00 -0.04 0.03 0.00 22 6 -0.11 0.05 0.00 -0.03 0.03 0.00 0.01 -0.02 0.00 23 1 0.12 0.57 -0.00 -0.01 0.07 -0.00 0.03 0.02 -0.00 24 1 0.20 -0.31 0.07 0.06 -0.09 0.02 -0.04 0.08 -0.00 25 1 0.20 -0.31 -0.07 0.06 -0.09 -0.02 -0.04 0.08 0.00 26 1 -0.10 -0.03 -0.00 0.64 -0.17 0.00 -0.54 0.11 -0.00 27 1 0.08 -0.01 -0.00 0.49 0.01 -0.00 0.04 0.02 -0.00 28 1 -0.02 -0.03 -0.01 -0.05 -0.08 -0.04 -0.02 -0.03 -0.01 29 1 0.06 0.01 0.00 0.22 0.05 0.00 0.07 0.02 0.00 30 1 -0.02 -0.03 0.01 -0.05 -0.08 0.04 -0.02 -0.03 0.01 49 50 51 A A A Frequencies -- 1342.9681 1368.2511 1403.6970 Red. masses -- 2.8729 2.2354 3.3127 Frc consts -- 3.0528 2.4657 3.8457 IR Inten -- 94.8294 1162.5537 59.2942 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 0.07 -0.03 0.00 -0.07 -0.01 -0.00 2 8 0.03 -0.07 -0.00 -0.11 0.12 0.00 0.12 -0.06 -0.00 3 6 -0.02 0.05 -0.00 0.08 -0.12 -0.00 -0.12 0.06 0.00 4 6 0.14 -0.07 0.00 -0.02 0.02 -0.00 -0.16 0.18 -0.00 5 6 -0.08 -0.02 0.00 0.00 -0.05 0.00 0.07 -0.13 0.00 6 6 -0.03 0.22 -0.00 0.02 0.04 -0.00 0.17 -0.01 -0.00 7 6 0.12 -0.02 0.00 0.14 0.07 -0.00 -0.01 0.11 -0.00 8 6 0.05 -0.12 0.00 0.02 -0.04 0.00 0.14 -0.05 -0.00 9 6 -0.06 0.06 -0.00 -0.02 -0.00 0.00 -0.01 -0.01 0.00 10 1 -0.11 0.00 -0.00 -0.11 -0.11 0.00 -0.44 -0.51 0.00 11 8 -0.01 0.07 0.00 0.00 0.02 0.00 -0.02 -0.01 0.00 12 6 0.02 -0.03 -0.00 0.00 -0.01 -0.00 0.01 0.02 -0.00 13 1 -0.06 0.03 -0.00 0.01 -0.01 -0.00 0.01 0.02 0.00 14 1 -0.02 0.08 0.02 -0.01 0.02 0.00 -0.04 -0.05 0.04 15 1 -0.02 0.08 -0.02 -0.01 0.02 -0.00 -0.04 -0.05 -0.04 16 8 -0.11 -0.02 0.00 -0.09 -0.03 0.00 -0.07 -0.03 0.00 17 6 0.06 -0.01 0.00 0.06 -0.02 0.00 0.04 0.01 -0.00 18 1 -0.07 0.09 -0.00 -0.15 0.14 -0.00 0.03 0.01 0.00 19 1 -0.16 -0.03 0.01 -0.21 0.01 0.04 -0.09 -0.04 -0.02 20 1 -0.16 -0.03 -0.01 -0.21 0.01 -0.04 -0.09 -0.04 0.02 21 8 0.04 -0.07 0.00 -0.01 -0.01 0.00 -0.06 0.02 0.00 22 6 0.01 0.04 -0.00 0.00 -0.00 0.00 0.02 -0.04 0.00 23 1 -0.04 -0.09 0.00 0.02 0.03 -0.00 0.08 0.12 -0.00 24 1 0.02 -0.09 -0.03 -0.01 0.01 -0.01 -0.09 0.16 -0.01 25 1 0.02 -0.09 0.03 -0.01 0.01 0.01 -0.09 0.16 0.01 26 1 -0.42 0.05 -0.00 -0.33 0.01 0.00 -0.22 -0.09 0.00 27 1 -0.68 0.16 0.00 0.63 -0.22 -0.00 0.02 0.03 0.00 28 1 -0.00 -0.07 -0.05 -0.09 0.08 0.12 0.17 0.03 -0.11 29 1 0.16 0.03 0.00 -0.35 -0.04 -0.00 0.28 0.01 0.00 30 1 -0.00 -0.07 0.05 -0.09 0.08 -0.12 0.17 0.03 0.11 52 53 54 A A A Frequencies -- 1423.4543 1457.6680 1489.4258 Red. masses -- 4.0791 1.7089 1.3477 Frc consts -- 4.8697 2.1393 1.7614 IR Inten -- 218.7403 515.3897 36.1256 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.00 -0.01 -0.02 -0.00 -0.07 -0.03 0.00 2 8 0.06 -0.05 -0.00 -0.02 0.03 0.00 -0.03 0.01 0.00 3 6 -0.00 0.13 0.00 -0.05 -0.02 0.00 -0.04 -0.01 0.00 4 6 -0.11 -0.21 0.00 0.02 -0.03 0.00 0.04 -0.04 0.00 5 6 -0.07 -0.00 0.00 -0.03 -0.03 0.00 0.05 0.04 -0.00 6 6 0.15 0.04 -0.00 0.07 0.15 -0.00 -0.07 -0.06 0.00 7 6 0.20 -0.14 0.00 -0.08 -0.11 0.00 -0.01 0.03 -0.00 8 6 -0.13 0.24 -0.00 0.01 -0.02 0.00 0.04 0.00 -0.00 9 6 0.06 0.05 -0.00 0.01 0.03 -0.00 -0.02 0.01 -0.00 10 1 0.17 0.20 0.00 -0.05 -0.04 0.00 0.00 0.05 -0.00 11 8 -0.00 -0.07 -0.00 -0.01 0.02 0.00 -0.00 -0.01 0.00 12 6 -0.05 0.04 0.00 0.01 -0.01 -0.00 0.00 0.01 0.00 13 1 0.29 -0.18 -0.00 -0.03 0.02 0.00 -0.00 0.01 -0.00 14 1 0.09 -0.21 -0.07 -0.01 0.03 0.01 -0.02 -0.01 0.01 15 1 0.09 -0.21 0.07 -0.01 0.03 -0.01 -0.02 -0.01 -0.01 16 8 -0.06 -0.00 -0.00 0.01 0.02 -0.00 0.02 -0.00 0.00 17 6 0.04 -0.04 0.00 -0.06 0.03 -0.00 0.03 -0.02 0.00 18 1 -0.18 0.14 -0.00 0.30 -0.28 0.00 -0.14 0.12 -0.00 19 1 -0.16 0.07 0.08 0.36 -0.11 -0.14 -0.19 0.12 0.11 20 1 -0.16 0.07 -0.08 0.36 -0.11 0.14 -0.19 0.12 -0.11 21 8 -0.05 0.05 0.00 -0.01 -0.02 0.00 0.01 0.01 -0.00 22 6 0.01 -0.05 0.00 0.02 0.02 -0.00 -0.00 0.04 -0.00 23 1 0.07 0.10 -0.00 -0.04 -0.13 0.00 -0.11 -0.19 0.00 24 1 -0.09 0.12 -0.01 -0.02 -0.08 -0.05 0.06 -0.20 -0.04 25 1 -0.09 0.12 0.01 -0.02 -0.08 0.05 0.06 -0.20 0.04 26 1 -0.26 0.03 0.00 -0.23 0.00 -0.00 -0.08 0.07 -0.00 27 1 0.31 0.08 -0.00 0.48 -0.12 -0.00 0.21 -0.07 -0.00 28 1 0.09 0.00 -0.08 0.13 0.14 -0.01 0.37 0.22 -0.13 29 1 0.20 0.02 0.00 0.19 -0.00 -0.00 0.45 0.00 -0.00 30 1 0.09 0.00 0.08 0.13 0.14 0.01 0.37 0.22 0.13 55 56 57 A A A Frequencies -- 1493.5421 1497.9405 1501.7614 Red. masses -- 1.3708 1.0458 1.3884 Frc consts -- 1.8017 1.3825 1.8448 IR Inten -- 26.5774 8.9778 0.1997 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.00 -0.00 0.00 -0.06 -0.02 -0.01 -0.00 2 8 0.01 -0.01 -0.00 -0.00 0.00 -0.01 -0.02 0.00 -0.00 3 6 0.02 0.02 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 4 6 -0.02 -0.03 0.00 0.00 -0.00 0.00 0.03 -0.09 0.00 5 6 0.05 0.01 -0.00 0.00 0.00 0.00 -0.01 0.05 -0.00 6 6 -0.03 -0.01 0.00 -0.00 -0.00 -0.00 -0.06 -0.02 0.00 7 6 -0.01 0.03 -0.00 -0.00 -0.00 0.00 -0.01 0.04 -0.00 8 6 0.10 -0.02 -0.00 -0.00 0.00 0.00 0.07 -0.02 -0.00 9 6 -0.07 -0.02 0.00 0.00 0.00 -0.00 -0.04 0.04 -0.00 10 1 0.02 0.10 0.00 -0.00 -0.00 -0.00 -0.04 0.05 0.00 11 8 -0.02 0.02 0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 12 6 -0.05 0.07 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 13 1 0.48 -0.25 -0.00 -0.00 0.00 -0.00 0.03 -0.01 -0.00 14 1 0.16 -0.43 -0.10 0.00 0.00 -0.00 -0.04 -0.03 0.03 15 1 0.16 -0.43 0.10 -0.00 -0.00 -0.00 -0.04 -0.03 -0.03 16 8 -0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 17 6 -0.01 0.02 -0.00 0.00 -0.00 -0.00 0.00 0.03 0.00 18 1 0.04 -0.03 -0.00 -0.00 -0.00 0.00 -0.10 0.11 -0.00 19 1 0.09 -0.12 -0.10 0.00 0.00 0.00 0.04 -0.29 -0.21 20 1 0.09 -0.12 0.10 -0.00 -0.00 0.00 0.04 -0.29 0.21 21 8 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.04 0.00 22 6 -0.00 0.03 -0.00 0.00 0.00 -0.00 -0.01 -0.07 0.00 23 1 -0.08 -0.16 0.00 -0.00 -0.00 0.00 0.21 0.43 -0.00 24 1 0.03 -0.16 -0.04 0.00 -0.00 0.00 -0.03 0.41 0.14 25 1 0.03 -0.16 0.04 -0.00 0.00 0.00 -0.03 0.41 -0.14 26 1 -0.12 0.05 -0.00 -0.00 0.00 0.00 0.05 0.04 0.00 27 1 -0.01 0.03 0.00 0.00 -0.00 0.00 0.09 -0.01 -0.00 28 1 -0.09 -0.05 0.03 0.15 0.46 0.07 0.10 0.09 -0.03 29 1 -0.10 0.00 0.00 -0.00 -0.00 0.72 0.16 0.00 0.00 30 1 -0.09 -0.05 -0.03 -0.15 -0.46 0.07 0.10 0.09 0.03 58 59 60 A A A Frequencies -- 1509.3414 1517.8014 1519.4943 Red. masses -- 1.1609 1.7003 1.0508 Frc consts -- 1.5582 2.3079 1.4294 IR Inten -- 7.0652 12.6181 13.4676 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.02 -0.02 -0.00 -0.00 -0.00 0.00 2 8 -0.01 0.00 -0.00 -0.03 0.02 -0.00 -0.00 0.00 0.00 3 6 0.01 0.00 -0.00 -0.01 -0.07 0.00 -0.00 -0.00 0.00 4 6 0.01 -0.03 0.00 0.07 0.14 -0.00 0.00 0.00 0.00 5 6 -0.01 0.01 -0.00 -0.03 -0.04 0.00 -0.00 -0.00 0.00 6 6 -0.01 0.03 0.00 0.01 0.05 -0.00 0.00 -0.00 -0.00 7 6 -0.04 0.01 -0.00 0.02 -0.04 0.00 0.00 -0.00 -0.00 8 6 0.05 -0.03 0.00 -0.10 -0.03 0.00 -0.00 0.00 0.00 9 6 -0.02 0.01 -0.00 0.03 -0.07 0.00 0.00 -0.00 0.00 10 1 -0.03 0.01 0.00 0.13 0.03 -0.00 0.00 0.00 -0.00 11 8 -0.01 0.01 0.00 0.00 0.04 -0.00 0.00 0.00 0.00 12 6 -0.00 0.02 0.00 -0.06 0.01 -0.00 0.00 -0.00 0.00 13 1 0.13 -0.06 -0.00 0.11 -0.08 0.00 -0.00 0.00 -0.03 14 1 -0.01 -0.12 0.01 0.44 -0.15 -0.32 0.00 0.02 -0.00 15 1 -0.01 -0.12 -0.02 0.44 -0.15 0.32 -0.00 -0.02 -0.00 16 8 0.00 -0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.01 17 6 -0.01 -0.04 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.06 18 1 0.26 -0.25 0.00 -0.07 0.07 -0.00 -0.00 0.00 0.73 19 1 0.01 0.47 0.33 -0.06 -0.00 0.01 0.41 0.23 0.07 20 1 0.01 0.47 -0.33 -0.06 -0.00 -0.01 -0.41 -0.23 0.07 21 8 0.01 -0.03 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 22 6 0.00 -0.03 0.00 -0.00 -0.03 0.00 -0.00 -0.00 -0.01 23 1 0.12 0.23 -0.00 0.07 0.13 -0.00 -0.00 -0.00 0.09 24 1 -0.08 0.18 0.02 -0.01 0.16 0.06 0.05 -0.04 0.01 25 1 -0.08 0.18 -0.02 -0.01 0.16 -0.06 -0.05 0.04 0.01 26 1 -0.00 0.01 0.00 0.16 -0.08 0.00 0.00 -0.00 -0.00 27 1 0.05 -0.00 -0.00 -0.14 -0.05 0.00 -0.00 -0.00 -0.00 28 1 -0.03 0.02 0.03 0.17 0.12 -0.05 -0.00 -0.00 -0.00 29 1 0.01 -0.00 0.00 0.20 -0.00 0.00 0.00 -0.00 -0.00 30 1 -0.03 0.02 -0.03 0.17 0.12 0.05 0.00 0.00 -0.00 61 62 63 A A A Frequencies -- 1522.3238 1523.0791 1525.9105 Red. masses -- 1.0471 1.0467 1.0555 Frc consts -- 1.4297 1.4306 1.4479 IR Inten -- 7.1154 13.2704 51.4660 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 -0.05 -0.00 2 8 -0.00 0.00 0.00 0.00 -0.00 0.00 0.02 -0.02 -0.00 3 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.00 4 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 5 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 6 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 7 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 8 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 9 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.03 0.00 -0.00 -0.00 11 8 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 12 6 -0.00 0.00 0.00 -0.00 -0.00 -0.06 0.00 0.00 -0.00 13 1 0.00 -0.00 -0.03 -0.00 0.00 0.72 0.00 -0.00 0.00 14 1 0.00 0.02 -0.00 -0.10 -0.47 0.07 -0.01 -0.00 0.01 15 1 -0.00 -0.02 -0.00 0.10 0.47 0.07 -0.01 -0.00 -0.01 16 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 17 6 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.00 18 1 0.00 -0.00 -0.10 0.00 -0.00 0.03 -0.05 0.05 -0.00 19 1 -0.05 -0.03 -0.01 0.01 0.01 0.00 -0.04 -0.02 -0.01 20 1 0.05 0.03 -0.01 -0.01 -0.01 0.00 -0.04 -0.02 0.01 21 8 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 22 6 -0.00 -0.00 -0.06 0.00 0.00 -0.00 0.00 0.00 -0.00 23 1 -0.00 -0.00 0.71 0.00 0.00 0.04 -0.00 -0.01 0.00 24 1 0.35 -0.32 0.07 0.02 -0.02 0.00 -0.01 -0.02 -0.02 25 1 -0.35 0.32 0.07 -0.02 0.02 0.00 -0.01 -0.02 0.02 26 1 0.00 -0.00 -0.03 -0.00 0.00 -0.00 0.01 -0.00 -0.00 27 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.04 0.01 0.00 28 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.36 0.39 0.38 29 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.38 -0.02 0.00 30 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.36 0.39 -0.38 64 65 66 A A A Frequencies -- 1527.2226 1529.1693 1550.7908 Red. masses -- 1.1595 1.1378 2.0254 Frc consts -- 1.5934 1.5676 2.8699 IR Inten -- 82.3425 25.3188 636.8081 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.03 -0.02 -0.00 2 8 -0.01 0.01 -0.00 0.01 -0.01 -0.00 -0.03 0.00 -0.00 3 6 -0.00 -0.02 0.00 0.00 0.02 0.00 0.06 -0.02 -0.00 4 6 0.02 0.05 -0.00 -0.02 -0.05 0.00 -0.00 0.03 -0.00 5 6 -0.02 -0.02 0.00 0.01 0.01 -0.00 -0.01 0.01 -0.00 6 6 0.03 0.02 -0.00 0.01 -0.01 0.00 -0.03 -0.09 0.00 7 6 0.01 -0.01 0.00 0.00 0.02 -0.00 0.19 0.10 -0.00 8 6 -0.06 -0.01 0.00 0.05 0.01 -0.00 -0.04 0.03 0.00 9 6 0.02 -0.02 0.00 -0.02 0.02 -0.00 -0.00 -0.02 0.00 10 1 0.06 0.01 -0.00 -0.06 -0.03 0.00 0.05 0.04 -0.00 11 8 0.02 0.02 -0.00 -0.01 -0.02 0.00 0.01 -0.02 -0.00 12 6 0.02 0.03 -0.00 -0.02 -0.02 0.00 0.00 -0.01 -0.00 13 1 0.30 -0.15 0.00 -0.24 0.12 -0.00 -0.02 0.00 0.00 14 1 -0.33 -0.16 0.25 0.27 0.13 -0.20 -0.04 0.04 0.03 15 1 -0.33 -0.16 -0.25 0.27 0.12 0.20 -0.04 0.04 -0.03 16 8 0.00 -0.00 -0.00 -0.02 -0.01 0.00 -0.13 -0.03 -0.00 17 6 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.06 0.01 -0.00 18 1 -0.01 0.01 0.00 0.08 -0.08 -0.00 0.43 -0.40 0.00 19 1 -0.02 0.01 0.01 0.04 0.06 0.03 0.41 0.02 -0.05 20 1 -0.02 0.01 -0.01 0.04 0.06 -0.03 0.41 0.02 0.05 21 8 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 -0.00 22 6 -0.04 -0.01 0.00 -0.04 -0.00 0.00 -0.00 0.01 -0.00 23 1 -0.11 -0.20 -0.00 -0.14 -0.25 -0.00 -0.00 0.01 0.00 24 1 0.34 0.14 0.26 0.40 0.12 0.30 -0.04 -0.06 -0.04 25 1 0.34 0.14 -0.26 0.40 0.12 -0.30 -0.04 -0.06 0.04 26 1 0.04 -0.03 0.00 -0.08 0.03 0.00 0.11 -0.02 0.00 27 1 -0.06 -0.01 0.00 0.05 0.02 -0.00 -0.25 0.03 0.00 28 1 0.04 0.03 -0.01 -0.05 -0.01 0.03 0.12 0.15 -0.02 29 1 0.05 -0.00 0.00 -0.02 0.00 -0.00 0.25 -0.00 0.00 30 1 0.04 0.03 0.01 -0.05 -0.01 -0.03 0.12 0.15 0.02 67 68 69 A A A Frequencies -- 1606.5308 1639.4185 1663.5071 Red. masses -- 5.1786 4.4190 4.7556 Frc consts -- 7.8748 6.9977 7.7536 IR Inten -- 290.1625 196.1027 210.8441 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.00 -0.04 -0.01 -0.00 0.03 0.01 0.00 2 8 0.03 -0.00 -0.00 -0.13 0.04 0.00 0.04 -0.00 0.00 3 6 -0.07 -0.00 0.00 0.35 -0.05 -0.00 -0.21 -0.01 0.00 4 6 -0.02 0.17 -0.00 -0.15 0.00 0.00 0.27 0.05 -0.00 5 6 0.26 -0.07 -0.00 -0.11 -0.03 0.00 -0.25 0.03 0.00 6 6 -0.23 0.13 0.00 0.17 0.07 -0.00 0.18 -0.05 -0.00 7 6 0.08 -0.19 0.00 -0.12 -0.07 0.00 0.02 0.06 -0.00 8 6 0.09 0.25 -0.00 0.19 0.10 -0.00 0.18 0.12 -0.00 9 6 -0.16 -0.21 0.00 -0.12 -0.10 0.00 -0.20 -0.14 0.00 10 1 0.27 0.32 -0.00 0.08 0.15 -0.00 0.23 0.39 -0.00 11 8 -0.00 -0.07 -0.00 -0.02 -0.03 0.00 -0.01 -0.05 0.00 12 6 0.02 -0.03 -0.00 0.02 -0.01 -0.00 0.00 -0.00 -0.00 13 1 -0.14 0.06 0.00 -0.10 0.06 0.00 -0.06 0.03 0.00 14 1 -0.14 0.15 0.10 -0.04 0.08 0.04 -0.04 0.04 0.03 15 1 -0.14 0.15 -0.10 -0.04 0.08 -0.04 -0.04 0.04 -0.03 16 8 -0.02 0.03 -0.00 0.03 0.01 -0.00 -0.06 -0.02 0.00 17 6 -0.01 -0.01 0.00 0.02 -0.00 0.00 0.02 -0.01 0.00 18 1 0.02 -0.03 0.00 -0.08 0.08 -0.00 0.00 0.01 -0.00 19 1 0.06 0.02 0.01 -0.09 -0.00 0.02 -0.04 -0.00 0.01 20 1 0.06 0.02 -0.01 -0.09 -0.00 -0.02 -0.04 -0.00 -0.01 21 8 0.04 -0.05 0.00 -0.02 0.00 0.00 -0.03 0.03 -0.00 22 6 -0.00 -0.03 0.00 0.01 0.01 -0.00 0.00 0.01 -0.00 23 1 0.08 0.13 -0.00 -0.03 -0.08 0.00 -0.02 -0.04 0.00 24 1 0.02 0.19 0.09 0.01 -0.05 -0.02 -0.02 -0.06 -0.03 25 1 0.02 0.19 -0.09 0.01 -0.05 0.02 -0.02 -0.06 0.03 26 1 -0.43 0.10 0.00 0.10 -0.08 0.00 0.48 -0.13 -0.00 27 1 0.02 -0.02 0.00 -0.61 0.14 0.00 0.35 -0.13 0.00 28 1 -0.04 -0.02 0.02 0.19 0.14 -0.07 -0.08 -0.08 0.03 29 1 -0.04 -0.00 -0.00 0.25 -0.00 0.00 -0.13 0.00 -0.00 30 1 -0.04 -0.02 -0.02 0.19 0.14 0.07 -0.08 -0.08 -0.03 70 71 72 A A A Frequencies -- 3045.8934 3046.5704 3084.0440 Red. masses -- 1.0340 1.0341 1.0292 Frc consts -- 5.6518 5.6551 5.7677 IR Inten -- 28.6305 21.6979 22.2180 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.03 -0.03 -0.00 2 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 4 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 5 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 6 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 9 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 11 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 12 6 0.00 -0.00 -0.00 -0.05 0.01 0.00 -0.00 0.00 0.00 13 1 0.01 0.02 0.00 -0.16 -0.26 -0.00 -0.00 -0.00 -0.00 14 1 -0.03 -0.00 -0.05 0.37 0.04 0.56 0.00 0.00 0.00 15 1 -0.03 -0.00 0.05 0.37 0.04 -0.56 0.00 0.00 -0.00 16 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 17 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 20 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 21 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 22 6 -0.03 -0.04 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 23 1 -0.28 0.12 -0.00 -0.02 0.01 -0.00 -0.00 0.00 -0.00 24 1 0.33 0.18 -0.56 0.03 0.02 -0.05 0.00 0.00 -0.00 25 1 0.33 0.18 0.56 0.03 0.02 0.05 0.00 0.00 0.00 26 1 -0.00 -0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 27 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.02 -0.00 28 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.22 -0.18 0.41 29 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.04 0.70 0.00 30 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.22 -0.18 -0.41 73 74 75 A A A Frequencies -- 3104.3783 3116.3327 3116.6005 Red. masses -- 1.0271 1.1084 1.1082 Frc consts -- 5.8320 6.3422 6.3421 IR Inten -- 25.8029 19.8881 26.6466 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 2 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 3 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 5 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 6 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 8 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 9 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 11 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 12 6 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.10 13 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 14 1 -0.00 -0.00 -0.00 -0.02 -0.00 -0.03 0.40 0.06 0.57 15 1 -0.00 -0.00 0.00 0.02 0.00 -0.03 -0.40 -0.06 0.57 16 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 17 6 -0.04 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 18 1 0.34 0.40 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 1 0.05 -0.34 0.50 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 1 0.05 -0.34 -0.50 0.00 -0.00 -0.00 0.00 -0.00 -0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 22 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.10 -0.00 -0.00 -0.01 23 1 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.00 -0.00 -0.00 24 1 0.00 0.00 -0.00 -0.36 -0.19 0.57 -0.02 -0.01 0.03 25 1 0.00 0.00 0.00 0.36 0.19 0.57 0.02 0.01 0.03 26 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 27 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 28 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 29 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 30 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 76 77 78 A A A Frequencies -- 3160.4641 3181.9669 3188.1311 Red. masses -- 1.0912 1.1081 1.1015 Frc consts -- 6.4218 6.6106 6.5961 IR Inten -- 5.0376 4.5065 5.9507 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.04 -0.09 0.00 0.00 -0.00 0.00 2 8 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 3 6 -0.02 -0.08 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 4 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 5 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 6 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 7 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 8 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 10 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 11 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 12 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 16 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 18 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 20 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 21 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 22 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.09 0.02 0.00 23 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.87 -0.38 0.00 24 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.09 0.05 -0.17 25 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.09 0.05 0.17 26 1 -0.01 -0.02 0.00 -0.00 -0.00 0.00 -0.01 -0.03 0.00 27 1 0.18 0.98 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 28 1 0.01 -0.00 0.01 -0.22 0.16 -0.42 -0.00 0.00 -0.00 29 1 0.01 0.02 0.00 -0.04 0.70 0.00 -0.00 0.00 0.00 30 1 0.01 -0.00 -0.01 -0.22 0.16 0.42 -0.00 0.00 0.00 79 80 81 A A A Frequencies -- 3191.4272 3194.9893 3201.6233 Red. masses -- 1.1014 1.1101 1.1100 Frc consts -- 6.6095 6.6767 6.7035 IR Inten -- 5.9859 1.4697 7.1966 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 -0.00 -0.10 0.00 0.00 0.00 2 8 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 3 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 4 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 5 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 6 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 7 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 8 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 10 1 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 11 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.06 -0.07 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 13 1 0.50 0.82 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 14 1 0.10 0.01 0.17 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.10 0.01 -0.17 -0.00 -0.00 0.00 -0.00 -0.00 0.00 16 8 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.10 18 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 19 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.05 -0.40 0.57 20 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.05 0.40 0.57 21 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 22 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 1 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 24 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 27 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 28 1 0.00 -0.00 0.00 0.32 -0.25 0.58 -0.00 0.00 -0.00 29 1 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 30 1 0.00 -0.00 -0.00 -0.32 0.25 0.58 0.00 -0.00 -0.00 82 83 84 A A A Frequencies -- 3207.9963 3236.6559 3260.6589 Red. masses -- 1.1100 1.0902 1.0907 Frc consts -- 6.7304 6.7288 6.8320 IR Inten -- 7.4652 0.7129 2.1270 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 2 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 4 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 5 6 -0.00 0.00 0.00 -0.02 -0.08 0.00 0.00 -0.00 0.00 6 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 7 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 9 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.07 0.06 -0.00 10 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.76 -0.65 0.00 11 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 12 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 13 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 14 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 15 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 16 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 -0.04 -0.09 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 18 1 0.55 0.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.03 0.19 -0.31 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 1 -0.03 0.19 0.31 -0.00 0.00 0.00 -0.00 0.00 0.00 21 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 22 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 1 0.01 -0.00 0.00 0.02 -0.01 0.00 -0.00 0.00 -0.00 24 1 -0.00 -0.00 0.00 0.01 0.00 -0.02 -0.00 -0.00 0.00 25 1 -0.00 -0.00 -0.00 0.01 0.00 0.02 -0.00 -0.00 -0.00 26 1 -0.00 -0.00 0.00 0.21 0.97 -0.00 0.00 0.01 -0.00 27 1 0.00 0.00 0.00 0.01 0.02 -0.00 0.00 0.00 -0.00 28 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 29 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 30 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Molecular mass: 211.09703 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2392.693294 4430.607969 6776.943035 X 0.999932 -0.011684 0.000002 Y 0.011684 0.999932 0.000003 Z -0.000003 -0.000003 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03620 0.01955 0.01278 Rotational constants (GHZ): 0.75427 0.40733 0.26631 Zero-point vibrational energy 655328.4 (Joules/Mol) 156.62724 (Kcal/Mol) Warning -- explicit consideration of 25 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 35.32 51.60 105.95 126.04 145.39 (Kelvin) 156.30 204.48 215.57 270.52 283.57 297.45 311.57 362.41 388.85 391.26 454.96 472.60 527.35 557.22 594.09 609.83 729.08 754.89 811.64 859.82 954.09 1006.39 1071.47 1119.76 1197.66 1247.19 1358.89 1391.48 1424.63 1447.30 1477.25 1532.66 1678.85 1692.75 1695.70 1699.06 1700.25 1702.66 1738.26 1754.13 1763.38 1814.06 1857.24 1932.23 1968.61 2019.61 2048.03 2097.26 2142.95 2148.87 2155.20 2160.70 2171.61 2183.78 2186.21 2190.28 2191.37 2195.44 2197.33 2200.13 2231.24 2311.44 2358.76 2393.42 4382.36 4383.34 4437.25 4466.51 4483.71 4484.09 4547.20 4578.14 4587.01 4591.75 4596.88 4606.42 4615.59 4656.83 4691.36 Zero-point correction= 0.249601 (Hartree/Particle) Thermal correction to Energy= 0.265981 Thermal correction to Enthalpy= 0.266925 Thermal correction to Gibbs Free Energy= 0.204656 Sum of electronic and zero-point Energies= -728.555406 Sum of electronic and thermal Energies= -728.539026 Sum of electronic and thermal Enthalpies= -728.538082 Sum of electronic and thermal Free Energies= -728.600351 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 166.906 58.257 131.057 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.945 Rotational 0.889 2.981 32.641 Vibrational 165.128 52.296 56.471 Vibration 1 0.593 1.985 6.227 Vibration 2 0.594 1.982 5.475 Vibration 3 0.599 1.966 4.054 Vibration 4 0.601 1.958 3.713 Vibration 5 0.604 1.948 3.434 Vibration 6 0.606 1.942 3.293 Vibration 7 0.616 1.911 2.775 Vibration 8 0.618 1.903 2.674 Vibration 9 0.633 1.856 2.247 Vibration 10 0.636 1.844 2.160 Vibration 11 0.641 1.830 2.072 Vibration 12 0.645 1.816 1.988 Vibration 13 0.664 1.760 1.717 Vibration 14 0.674 1.728 1.595 Vibration 15 0.675 1.725 1.584 Vibration 16 0.703 1.643 1.330 Vibration 17 0.712 1.619 1.268 Vibration 18 0.739 1.541 1.094 Vibration 19 0.756 1.497 1.011 Vibration 20 0.777 1.442 0.916 Vibration 21 0.786 1.418 0.879 Vibration 22 0.862 1.235 0.641 Vibration 23 0.880 1.195 0.599 Vibration 24 0.920 1.109 0.516 Vibration 25 0.956 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.732859D-94 -94.134980 -216.753801 Total V=0 0.471619D+21 20.673591 47.602702 Vib (Bot) 0.200358-108 -108.698194 -250.286842 Vib (Bot) 1 0.843621D+01 0.926147 2.132533 Vib (Bot) 2 0.577053D+01 0.761216 1.752765 Vib (Bot) 3 0.279918D+01 0.447031 1.029327 Vib (Bot) 4 0.234790D+01 0.370680 0.853523 Vib (Bot) 5 0.203057D+01 0.307617 0.708315 Vib (Bot) 6 0.188593D+01 0.275526 0.634422 Vib (Bot) 7 0.142993D+01 0.155316 0.357628 Vib (Bot) 8 0.135341D+01 0.131430 0.302628 Vib (Bot) 9 0.106524D+01 0.027447 0.063199 Vib (Bot) 10 0.101282D+01 0.005534 0.012743 Vib (Bot) 11 0.961977D+00 -0.016835 -0.038765 Vib (Bot) 12 0.914749D+00 -0.038698 -0.089106 Vib (Bot) 13 0.774152D+00 -0.111174 -0.255987 Vib (Bot) 14 0.714992D+00 -0.145699 -0.335483 Vib (Bot) 15 0.709968D+00 -0.148761 -0.342535 Vib (Bot) 16 0.595824D+00 -0.224882 -0.517810 Vib (Bot) 17 0.569369D+00 -0.244606 -0.563226 Vib (Bot) 18 0.497887D+00 -0.302869 -0.697382 Vib (Bot) 19 0.464454D+00 -0.333057 -0.766893 Vib (Bot) 20 0.427537D+00 -0.369026 -0.849714 Vib (Bot) 21 0.413046D+00 -0.384001 -0.884196 Vib (Bot) 22 0.322389D+00 -0.491619 -1.131995 Vib (Bot) 23 0.306325D+00 -0.513818 -1.183109 Vib (Bot) 24 0.274406D+00 -0.561606 -1.293145 Vib (Bot) 25 0.250477D+00 -0.601233 -1.384390 Vib (V=0) 0.128937D+07 6.110376 14.069661 Vib (V=0) 1 0.895102D+01 0.951872 2.191767 Vib (V=0) 2 0.629216D+01 0.798799 1.839304 Vib (V=0) 3 0.334349D+01 0.524199 1.207014 Vib (V=0) 4 0.290055D+01 0.462481 1.064901 Vib (V=0) 5 0.259122D+01 0.413504 0.952129 Vib (V=0) 6 0.245109D+01 0.389359 0.896531 Vib (V=0) 7 0.201483D+01 0.304238 0.700535 Vib (V=0) 8 0.194282D+01 0.288432 0.664139 Vib (V=0) 9 0.167675D+01 0.224467 0.516855 Vib (V=0) 10 0.162952D+01 0.212059 0.488285 Vib (V=0) 11 0.158416D+01 0.199799 0.460053 Vib (V=0) 12 0.154248D+01 0.188220 0.433392 Vib (V=0) 13 0.142158D+01 0.152772 0.351769 Vib (V=0) 14 0.137248D+01 0.137505 0.316616 Vib (V=0) 15 0.136836D+01 0.136201 0.313615 Vib (V=0) 16 0.127782D+01 0.106470 0.245157 Vib (V=0) 17 0.125775D+01 0.099593 0.229322 Vib (V=0) 18 0.120561D+01 0.081208 0.186989 Vib (V=0) 19 0.118243D+01 0.072777 0.167576 Vib (V=0) 20 0.115787D+01 0.063658 0.146579 Vib (V=0) 21 0.114854D+01 0.060147 0.138494 Vib (V=0) 22 0.109492D+01 0.039384 0.090685 Vib (V=0) 23 0.108637D+01 0.035980 0.082846 Vib (V=0) 24 0.107035D+01 0.029526 0.067986 Vib (V=0) 25 0.105923D+01 0.024990 0.057543 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.120553D+09 8.081177 18.607598 Rotational 0.303415D+07 6.482038 14.925443 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000280 0.000003007 -0.000007117 2 8 -0.000003461 0.000001572 0.000004024 3 6 0.000000562 -0.000000937 -0.000004406 4 6 0.000000472 -0.000000989 0.000000623 5 6 -0.000000518 0.000000016 -0.000001362 6 6 -0.000000775 0.000001289 0.000001401 7 6 0.000000446 0.000003242 -0.000002349 8 6 0.000000600 0.000004731 0.000000689 9 6 -0.000000393 -0.000001508 -0.000000608 10 1 0.000000067 -0.000000491 0.000000105 11 8 -0.000000669 -0.000007624 -0.000000425 12 6 0.000000881 0.000004283 0.000000834 13 1 -0.000000087 0.000000461 0.000000131 14 1 0.000000371 -0.000000525 -0.000000718 15 1 -0.000000580 -0.000000664 0.000000856 16 8 0.000000508 -0.000002182 0.000002189 17 6 -0.000000932 0.000001080 -0.000001625 18 1 0.000000371 0.000000059 0.000000122 19 1 0.000000412 -0.000000317 -0.000000016 20 1 0.000000328 -0.000000051 -0.000000167 21 8 0.000000827 -0.000001833 -0.000000341 22 6 -0.000000742 0.000002279 0.000000958 23 1 0.000000201 -0.000000540 -0.000000265 24 1 0.000000761 -0.000000579 -0.000000260 25 1 -0.000000397 -0.000000533 -0.000000170 26 1 -0.000000246 -0.000000257 0.000000084 27 1 0.000000386 0.000000582 0.000000045 28 1 0.000002640 -0.000005633 0.000002280 29 1 -0.000004951 -0.000002368 0.000003464 30 1 0.000003637 0.000004430 0.000002023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007624 RMS 0.000002092 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008803 RMS 0.000001477 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00007 0.00154 0.00385 0.00481 0.00905 Eigenvalues --- 0.01220 0.01268 0.01326 0.01476 0.01730 Eigenvalues --- 0.01781 0.01832 0.01911 0.02141 0.02170 Eigenvalues --- 0.02600 0.02976 0.03377 0.04546 0.08466 Eigenvalues --- 0.08541 0.08820 0.08877 0.08892 0.08909 Eigenvalues --- 0.09036 0.09061 0.11858 0.12201 0.12724 Eigenvalues --- 0.12933 0.13411 0.13516 0.14316 0.15425 Eigenvalues --- 0.18297 0.18545 0.18733 0.18804 0.18847 Eigenvalues --- 0.18885 0.18948 0.19021 0.19383 0.19557 Eigenvalues --- 0.19620 0.20044 0.21969 0.22308 0.22556 Eigenvalues --- 0.23778 0.27172 0.29417 0.30564 0.33178 Eigenvalues --- 0.33566 0.33574 0.33578 0.33622 0.34537 Eigenvalues --- 0.34800 0.35202 0.35351 0.35364 0.35403 Eigenvalues --- 0.35441 0.35628 0.36326 0.36501 0.37066 Eigenvalues --- 0.37185 0.37279 0.37567 0.38168 0.40049 Eigenvalues --- 0.40836 0.42012 0.47627 0.48772 0.51925 Eigenvalues --- 0.55945 0.56947 0.60015 0.73168 Angle between quadratic step and forces= 68.50 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017556 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74115 -0.00000 0.00000 0.00001 0.00001 2.74116 R2 2.06130 -0.00001 0.00000 -0.00002 -0.00002 2.06128 R3 2.06534 -0.00001 0.00000 -0.00002 -0.00002 2.06533 R4 2.06130 -0.00001 0.00000 -0.00002 -0.00002 2.06128 R5 2.46018 -0.00000 0.00000 0.00000 0.00000 2.46018 R6 2.63056 -0.00000 0.00000 0.00000 0.00000 2.63056 R7 2.06266 0.00000 0.00000 0.00000 0.00000 2.06266 R8 2.69122 -0.00000 0.00000 -0.00000 -0.00000 2.69122 R9 2.69043 0.00000 0.00000 0.00000 0.00000 2.69043 R10 2.60958 0.00000 0.00000 0.00000 0.00000 2.60958 R11 2.04727 -0.00000 0.00000 -0.00000 -0.00000 2.04727 R12 2.70894 -0.00000 0.00000 -0.00000 -0.00000 2.70893 R13 2.55776 0.00000 0.00000 0.00000 0.00000 2.55776 R14 2.73136 -0.00000 0.00000 -0.00000 -0.00000 2.73136 R15 2.48229 0.00000 0.00000 0.00000 0.00000 2.48229 R16 2.60143 0.00000 0.00000 0.00000 0.00000 2.60144 R17 2.53476 0.00000 0.00000 0.00000 0.00000 2.53476 R18 2.04419 -0.00000 0.00000 -0.00000 -0.00000 2.04419 R19 2.70271 -0.00000 0.00000 -0.00000 -0.00000 2.70271 R20 2.05869 0.00000 0.00000 0.00000 0.00000 2.05869 R21 2.07159 -0.00000 0.00000 -0.00000 -0.00000 2.07159 R22 2.07159 0.00000 0.00000 0.00000 0.00000 2.07159 R23 2.73984 -0.00000 0.00000 -0.00000 -0.00000 2.73984 R24 2.05815 0.00000 0.00000 0.00000 0.00000 2.05815 R25 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 R26 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 R27 2.70232 -0.00000 0.00000 -0.00000 -0.00000 2.70231 R28 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R29 2.07163 0.00000 0.00000 0.00000 0.00000 2.07164 R30 2.07164 -0.00000 0.00000 -0.00000 -0.00000 2.07164 A1 1.86854 0.00000 0.00000 0.00001 0.00001 1.86855 A2 1.93046 -0.00000 0.00000 -0.00001 -0.00001 1.93045 A3 1.86856 -0.00000 0.00000 -0.00001 -0.00001 1.86855 A4 1.93375 0.00000 0.00000 0.00002 0.00002 1.93378 A5 1.92662 0.00000 0.00000 0.00001 0.00001 1.92663 A6 1.93379 -0.00000 0.00000 -0.00002 -0.00002 1.93378 A7 2.09878 -0.00001 0.00000 -0.00003 -0.00003 2.09875 A8 2.12984 -0.00000 0.00000 -0.00000 -0.00000 2.12984 A9 2.04872 0.00000 0.00000 0.00001 0.00001 2.04872 A10 2.10463 0.00000 0.00000 -0.00000 -0.00000 2.10462 A11 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 A12 2.12762 -0.00000 0.00000 -0.00000 -0.00000 2.12762 A13 2.10083 0.00000 0.00000 0.00000 0.00000 2.10084 A14 2.10756 -0.00000 0.00000 -0.00000 -0.00000 2.10756 A15 2.07966 0.00000 0.00000 0.00000 0.00000 2.07966 A16 2.09597 0.00000 0.00000 -0.00000 -0.00000 2.09597 A17 2.08106 -0.00000 0.00000 -0.00000 -0.00000 2.08106 A18 2.17804 0.00000 0.00000 0.00000 0.00000 2.17804 A19 2.02409 -0.00000 0.00000 0.00000 0.00000 2.02409 A20 2.08960 0.00000 0.00000 0.00000 0.00000 2.08960 A21 2.21515 -0.00000 0.00000 -0.00000 -0.00000 2.21515 A22 1.97844 0.00000 0.00000 -0.00000 -0.00000 1.97844 A23 2.09888 -0.00000 0.00000 -0.00000 -0.00000 2.09888 A24 1.98593 0.00000 0.00000 0.00000 0.00000 1.98593 A25 2.19837 0.00000 0.00000 -0.00000 -0.00000 2.19837 A26 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08844 A27 2.08061 0.00000 0.00000 0.00000 0.00000 2.08061 A28 2.11414 0.00000 0.00000 0.00000 0.00000 2.11414 A29 2.06917 0.00000 0.00000 0.00000 0.00000 2.06917 A30 1.83977 0.00000 0.00000 0.00000 0.00000 1.83977 A31 1.93609 0.00000 0.00000 0.00000 0.00000 1.93609 A32 1.93609 0.00000 0.00000 0.00000 0.00000 1.93609 A33 1.91454 0.00000 0.00000 0.00001 0.00001 1.91455 A34 1.91456 -0.00000 0.00000 -0.00001 -0.00001 1.91455 A35 1.92118 -0.00000 0.00000 -0.00000 -0.00000 1.92118 A36 2.21717 -0.00000 0.00000 -0.00001 -0.00001 2.21717 A37 1.80911 0.00000 0.00000 0.00000 0.00000 1.80911 A38 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A39 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A40 1.93307 -0.00000 0.00000 -0.00000 -0.00000 1.93307 A41 1.93307 -0.00000 0.00000 -0.00000 -0.00000 1.93307 A42 1.93097 -0.00000 0.00000 -0.00000 -0.00000 1.93097 A43 2.07350 0.00000 0.00000 0.00000 0.00000 2.07351 A44 1.84169 0.00000 0.00000 0.00000 0.00000 1.84169 A45 1.93657 0.00000 0.00000 0.00000 0.00000 1.93658 A46 1.93658 -0.00000 0.00000 -0.00000 -0.00000 1.93658 A47 1.91226 -0.00000 0.00000 -0.00001 -0.00001 1.91225 A48 1.91224 0.00000 0.00000 0.00001 0.00001 1.91225 A49 1.92278 -0.00000 0.00000 -0.00000 -0.00000 1.92277 D1 -2.10860 -0.00000 0.00000 0.00008 0.00008 -2.10852 D2 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D3 2.10844 -0.00000 0.00000 0.00007 0.00007 2.10852 D4 3.14151 0.00000 0.00000 0.00008 0.00008 3.14159 D5 -0.00010 0.00000 0.00000 0.00010 0.00010 -0.00000 D6 3.14155 0.00000 0.00000 0.00004 0.00004 3.14159 D7 -0.00005 0.00000 0.00000 0.00005 0.00005 -0.00000 D8 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D9 3.14155 0.00000 0.00000 0.00004 0.00004 -3.14159 D10 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D11 0.00002 -0.00000 0.00000 -0.00002 -0.00002 -0.00000 D12 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 D13 -3.14156 -0.00000 0.00000 -0.00003 -0.00003 -3.14159 D14 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D15 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D16 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D17 3.14155 0.00000 0.00000 0.00004 0.00004 -3.14159 D18 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D19 -3.14156 -0.00000 0.00000 -0.00003 -0.00003 3.14159 D20 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D21 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 D22 -0.00002 -0.00000 0.00000 0.00002 0.00002 -0.00000 D23 -3.14156 -0.00000 0.00000 -0.00003 -0.00003 3.14159 D24 3.14155 0.00000 0.00000 0.00004 0.00004 3.14159 D25 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D26 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D27 3.14146 0.00000 0.00000 0.00013 0.00013 -3.14159 D28 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D29 -3.14156 -0.00000 0.00000 -0.00004 -0.00004 -3.14159 D30 3.14156 0.00000 0.00000 0.00003 0.00003 -3.14159 D31 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 -0.00022 0.00000 0.00000 0.00022 0.00022 0.00000 D33 3.14141 0.00000 0.00000 0.00018 0.00018 -3.14159 D34 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 D35 -3.14156 -0.00000 0.00000 -0.00003 -0.00003 3.14159 D36 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D37 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D38 -3.14118 -0.00000 0.00000 -0.00041 -0.00041 3.14159 D39 0.00044 -0.00000 0.00000 -0.00044 -0.00044 -0.00000 D40 3.14115 0.00000 0.00000 0.00044 0.00044 -3.14159 D41 -1.07091 0.00000 0.00000 0.00045 0.00045 -1.07046 D42 1.07002 0.00000 0.00000 0.00045 0.00045 1.07047 D43 -3.14141 -0.00000 0.00000 -0.00018 -0.00018 -3.14159 D44 -1.07040 -0.00000 0.00000 -0.00018 -0.00018 -1.07058 D45 1.07076 -0.00000 0.00000 -0.00018 -0.00018 1.07058 D46 -3.14148 0.00000 0.00000 -0.00011 -0.00011 3.14159 D47 -1.07171 -0.00000 0.00000 -0.00012 -0.00012 -1.07183 D48 1.07195 -0.00000 0.00000 -0.00012 -0.00012 1.07183 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000757 0.001800 YES RMS Displacement 0.000176 0.001200 YES Predicted change in Energy=-3.457125D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4506 -DE/DX = 0.0 ! ! R2 R(1,28) 1.0908 -DE/DX = 0.0 ! ! R3 R(1,29) 1.0929 -DE/DX = 0.0 ! ! R4 R(1,30) 1.0908 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3019 -DE/DX = 0.0 ! ! R6 R(3,4) 1.392 -DE/DX = 0.0 ! ! R7 R(3,27) 1.0915 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4241 -DE/DX = 0.0 ! ! R9 R(4,9) 1.4237 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3809 -DE/DX = 0.0 ! ! R11 R(5,26) 1.0834 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4335 -DE/DX = 0.0 ! ! R13 R(6,21) 1.3535 -DE/DX = 0.0 ! ! R14 R(7,8) 1.4454 -DE/DX = 0.0 ! ! R15 R(7,16) 1.3136 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3766 -DE/DX = 0.0 ! ! R17 R(8,11) 1.3413 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0817 -DE/DX = 0.0 ! ! R19 R(11,12) 1.4302 -DE/DX = 0.0 ! ! R20 R(12,13) 1.0894 -DE/DX = 0.0 ! ! R21 R(12,14) 1.0962 -DE/DX = 0.0 ! ! R22 R(12,15) 1.0962 -DE/DX = 0.0 ! ! R23 R(16,17) 1.4499 -DE/DX = 0.0 ! ! R24 R(17,18) 1.0891 -DE/DX = 0.0 ! ! R25 R(17,19) 1.0896 -DE/DX = 0.0 ! ! R26 R(17,20) 1.0896 -DE/DX = 0.0 ! ! R27 R(21,22) 1.43 -DE/DX = 0.0 ! ! R28 R(22,23) 1.0896 -DE/DX = 0.0 ! ! R29 R(22,24) 1.0963 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0963 -DE/DX = 0.0 ! ! A1 A(2,1,28) 107.0594 -DE/DX = 0.0 ! ! A2 A(2,1,29) 110.6072 -DE/DX = 0.0 ! ! A3 A(2,1,30) 107.0605 -DE/DX = 0.0 ! ! A4 A(28,1,29) 110.796 -DE/DX = 0.0 ! ! A5 A(28,1,30) 110.3871 -DE/DX = 0.0 ! ! A6 A(29,1,30) 110.7983 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.2515 -DE/DX = 0.0 ! ! A8 A(2,3,4) 122.0308 -DE/DX = 0.0 ! ! A9 A(2,3,27) 117.3829 -DE/DX = 0.0 ! ! A10 A(4,3,27) 120.5862 -DE/DX = 0.0 ! ! A11 A(3,4,5) 117.7273 -DE/DX = 0.0 ! ! A12 A(3,4,9) 121.9038 -DE/DX = 0.0 ! ! A13 A(5,4,9) 120.3689 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.7541 -DE/DX = 0.0 ! ! A15 A(4,5,26) 119.1556 -DE/DX = 0.0 ! ! A16 A(6,5,26) 120.0903 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.2361 -DE/DX = 0.0 ! ! A18 A(5,6,21) 124.7923 -DE/DX = 0.0 ! ! A19 A(7,6,21) 115.9716 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.7253 -DE/DX = 0.0 ! ! A21 A(6,7,16) 126.9186 -DE/DX = 0.0 ! ! A22 A(8,7,16) 113.3561 -DE/DX = 0.0 ! ! A23 A(7,8,9) 120.257 -DE/DX = 0.0 ! ! A24 A(7,8,11) 113.7855 -DE/DX = 0.0 ! ! A25 A(9,8,11) 125.9575 -DE/DX = 0.0 ! ! A26 A(4,9,8) 119.6586 -DE/DX = 0.0 ! ! A27 A(4,9,10) 119.2102 -DE/DX = 0.0 ! ! A28 A(8,9,10) 121.1312 -DE/DX = 0.0 ! ! A29 A(8,11,12) 118.5545 -DE/DX = 0.0 ! ! A30 A(11,12,13) 105.4112 -DE/DX = 0.0 ! ! A31 A(11,12,14) 110.9298 -DE/DX = 0.0 ! ! A32 A(11,12,15) 110.9298 -DE/DX = 0.0 ! ! A33 A(13,12,14) 109.6951 -DE/DX = 0.0 ! ! A34 A(13,12,15) 109.6961 -DE/DX = 0.0 ! ! A35 A(14,12,15) 110.0756 -DE/DX = 0.0 ! ! A36 A(7,16,17) 127.0347 -DE/DX = 0.0 ! ! A37 A(16,17,18) 103.6542 -DE/DX = 0.0 ! ! A38 A(16,17,19) 110.4223 -DE/DX = 0.0 ! ! A39 A(16,17,20) 110.4221 -DE/DX = 0.0 ! ! A40 A(18,17,19) 110.7567 -DE/DX = 0.0 ! ! A41 A(18,17,20) 110.7566 -DE/DX = 0.0 ! ! A42 A(19,17,20) 110.6365 -DE/DX = 0.0 ! ! A43 A(6,21,22) 118.8029 -DE/DX = 0.0 ! ! A44 A(21,22,23) 105.5209 -DE/DX = 0.0 ! ! A45 A(21,22,24) 110.9575 -DE/DX = 0.0 ! ! A46 A(21,22,25) 110.9578 -DE/DX = 0.0 ! ! A47 A(23,22,24) 109.5644 -DE/DX = 0.0 ! ! A48 A(23,22,25) 109.5634 -DE/DX = 0.0 ! ! A49 A(24,22,25) 110.1669 -DE/DX = 0.0 ! ! D1 D(28,1,2,3) -120.8136 -DE/DX = 0.0 ! ! D2 D(29,1,2,3) -0.0061 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) 120.8049 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 179.9952 -DE/DX = 0.0 ! ! D5 D(1,2,3,27) -0.0055 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 179.9974 -DE/DX = 0.0 ! ! D7 D(2,3,4,9) -0.003 -DE/DX = 0.0 ! ! D8 D(27,3,4,5) -0.0019 -DE/DX = 0.0 ! ! D9 D(27,3,4,9) -180.0023 -DE/DX = 0.0 ! ! D10 D(3,4,5,6) 180.0002 -DE/DX = 0.0 ! ! D11 D(3,4,5,26) 0.0013 -DE/DX = 0.0 ! ! D12 D(9,4,5,6) 0.0006 -DE/DX = 0.0 ! ! D13 D(9,4,5,26) -179.9983 -DE/DX = 0.0 ! ! D14 D(3,4,9,8) -180.0006 -DE/DX = 0.0 ! ! D15 D(3,4,9,10) -0.0018 -DE/DX = 0.0 ! ! D16 D(5,4,9,8) -0.0011 -DE/DX = 0.0 ! ! D17 D(5,4,9,10) -180.0022 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.0004 -DE/DX = 0.0 ! ! D19 D(4,5,6,21) 180.002 -DE/DX = 0.0 ! ! D20 D(26,5,6,7) -180.0007 -DE/DX = 0.0 ! ! D21 D(26,5,6,21) 0.0008 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -0.0009 -DE/DX = 0.0 ! ! D23 D(5,6,7,16) 180.0016 -DE/DX = 0.0 ! ! D24 D(21,6,7,8) 179.9976 -DE/DX = 0.0 ! ! D25 D(21,6,7,16) 0.0002 -DE/DX = 0.0 ! ! D26 D(5,6,21,22) -0.0092 -DE/DX = 0.0 ! ! D27 D(7,6,21,22) -180.0077 -DE/DX = 0.0 ! ! D28 D(6,7,8,9) 0.0005 -DE/DX = 0.0 ! ! D29 D(6,7,8,11) -179.9979 -DE/DX = 0.0 ! ! D30 D(16,7,8,9) -180.0017 -DE/DX = 0.0 ! ! D31 D(16,7,8,11) -0.0001 -DE/DX = 0.0 ! ! D32 D(6,7,16,17) -0.0129 -DE/DX = 0.0 ! ! D33 D(8,7,16,17) -180.0105 -DE/DX = 0.0 ! ! D34 D(7,8,9,4) 0.0005 -DE/DX = 0.0 ! ! D35 D(7,8,9,10) 180.0017 -DE/DX = 0.0 ! ! D36 D(11,8,9,4) 179.9987 -DE/DX = 0.0 ! ! D37 D(11,8,9,10) -0.0002 -DE/DX = 0.0 ! ! D38 D(7,8,11,12) 180.0234 -DE/DX = 0.0 ! ! D39 D(9,8,11,12) 0.0252 -DE/DX = 0.0 ! ! D40 D(8,11,12,13) -180.0251 -DE/DX = 0.0 ! ! D41 D(8,11,12,14) -61.3588 -DE/DX = 0.0 ! ! D42 D(8,11,12,15) 61.3075 -DE/DX = 0.0 ! ! D43 D(7,16,17,18) -179.9897 -DE/DX = 0.0 ! ! D44 D(7,16,17,19) -61.3292 -DE/DX = 0.0 ! ! D45 D(7,16,17,20) 61.3499 -DE/DX = 0.0 ! ! D46 D(6,21,22,23) 180.0063 -DE/DX = 0.0 ! ! D47 D(6,21,22,24) -61.4042 -DE/DX = 0.0 ! ! D48 D(6,21,22,25) 61.418 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.229339D+01 0.582921D+01 0.194442D+02 x 0.440447D+00 0.111951D+01 0.373427D+01 y 0.727439D-01 0.184897D+00 0.616749D+00 z -0.224952D+01 -0.571771D+01 -0.190722D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.155593D+03 0.230565D+02 0.256538D+02 aniso 0.156990D+03 0.232635D+02 0.258842D+02 xx 0.157070D+03 0.232754D+02 0.258973D+02 yx 0.235929D+01 0.349611D+00 0.388994D+00 yy 0.681972D+02 0.101058D+02 0.112442D+02 zx 0.261884D+02 0.388072D+01 0.431788D+01 zy -0.358685D+01 -0.531517D+00 -0.591392D+00 zz 0.241511D+03 0.357882D+02 0.398198D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.03997734 -0.00633432 -0.00421501 8 0.55778078 -0.02464872 -2.67932795 6 2.90098586 -0.09855712 -3.42525263 6 3.55401676 -0.11883254 -5.97338401 6 6.17125421 -0.20130658 -6.59461853 6 6.95158351 -0.22559818 -9.08468062 6 5.09274626 -0.16669395 -11.05434775 6 2.43963152 -0.08311295 -10.41065741 6 1.69565568 -0.05998734 -7.91798244 1 -0.28239451 0.00227109 -7.40598390 8 0.90027350 -0.03436415 -12.42387140 6 -1.76882045 0.05071496 -12.00750931 1 -2.61466957 0.07826307 -13.88420124 1 -2.41089625 -1.62769726 -10.97689056 1 -2.30255739 1.76603937 -10.97587031 8 5.51185988 -0.17965036 -13.50096114 6 7.94512954 -0.25583510 -14.75799433 1 7.45949378 -0.24010284 -16.75796318 1 9.06082711 1.40306370 -14.26488947 1 8.95443407 -1.98175914 -14.26568149 8 9.39129182 -0.30252604 -9.84889583 6 11.34033903 -0.36394888 -7.97807867 1 13.11062534 -0.41955620 -9.02831890 1 11.28757809 1.33717640 -6.79695515 1 11.18080892 -2.05857231 -6.79719692 1 7.55372624 -0.24514328 -5.08526324 1 4.35961133 -0.14480754 -1.96756491 1 -1.20994319 -1.66270565 0.36533029 1 1.68717768 -0.06138160 1.12695694 1 -1.10274459 1.72059661 0.36615744 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.229339D+01 0.582921D+01 0.194442D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.229339D+01 0.582921D+01 0.194442D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.155593D+03 0.230565D+02 0.256538D+02 aniso 0.156990D+03 0.232635D+02 0.258842D+02 xx 0.170045D+03 0.251981D+02 0.280367D+02 yx -0.321333D+01 -0.476167D+00 -0.529807D+00 yy 0.681254D+02 0.100951D+02 0.112324D+02 zx -0.401019D+02 -0.594249D+01 -0.661192D+01 zy 0.124065D+01 0.183845D+00 0.204556D+00 zz 0.228607D+03 0.338761D+02 0.376923D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-31G(d)\C11H15O4(1+)\ZDANOVSKAIA\25- Oct-2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq\\Cation B C1 C11H15O4(+1)\\1,1\C,-0.0211998679,0.0033445831 ,-0.0017687132\O,0.0173315537,-0.0328432094,1.4478196144\C,1.158286397 3,-0.0100859569,2.0743737507\C,1.2384241118,-0.0431951141,3.4637018641 \C,2.5343487334,-0.014260452,4.0535283168\C,2.6864905518,-0.0444778845 ,5.4257198698\C,1.521072388,-0.1056686453,6.2581855327\C,0.2087997864, -0.1347534864,5.6530385176\C,0.0758008421,-0.103934654,4.2832048689\H, -0.8993129271,-0.1250508097,3.8153771697\O,-0.7951472861,-0.1918237926 ,6.5407462005\C,-2.138818967,-0.225490686,6.0519460104\H,-2.7687701287 ,-0.2701848278,6.9396276395\H,-2.3702550085,0.6805794786,5.4799165472\ H,-2.3083655614,-1.1145556428,5.4334336019\O,1.4900603177,-0.140564250 4,7.5709245833\C,2.6258407362,-0.1253285282,8.4719636478\H,2.170409293 1,-0.1664285594,9.4604392406\H,3.2580626062,-0.9962729852,8.3015576037 \H,3.1972213731,0.7941482271,8.3479702167\O,3.8756980783,-0.0205876666 ,6.0716260083\C,5.0779143221,0.0401292076,5.2996791595\H,5.8904412057, 0.0490312776,6.0256575622\H,5.1733189625,-0.8396993323,4.6526954421\H, 5.112320535,0.9565105088,4.6989676114\H,3.405622511,0.0320098582,3.411 3245199\H,2.0638536333,0.0364698248,1.4667681886\H,-0.5939302152,0.887 5201035,-0.2846834039\H,0.9906234425,0.0486355519,-0.4124565178\H,-0.5 326695397,-0.9020975801,-0.3310068655\\Version=ES64L-G16RevC.01\State= 1-A\HF=-728.8050069\RMSD=3.454e-09\RMSF=2.092e-06\ZeroPoint=0.2496014\ Thermal=0.265981\ETot=-728.539026\HTot=-728.5380818\GTot=-728.6003513\ Dipole=0.4404472,0.0727439,-2.2495206\DipoleDeriv=0.2676549,-0.0001461 ,0.0320747,-0.0075208,0.2484722,-0.0308324,0.3173194,-0.0210979,1.4834 589,-0.9758363,0.0266843,-2.0633895,-0.0138887,-0.1962405,-0.0213031,- 0.4925165,0.0323346,-2.098543,0.9575264,-0.0223505,1.9339186,0.0131346 ,0.1490652,0.007394,0.5604726,-0.0395128,2.4199998,0.0971263,0.0074053 ,-0.1689298,0.0152979,0.0073481,0.0402084,-0.4749716,0.0297766,-1.7727 142,-0.0933139,-0.0110294,0.5128176,0.0043015,-0.1577368,-0.0051732,-0 .0814915,-0.0254216,0.7195212,1.3092705,0.0109947,1.1663658,0.0248583, 0.1031456,0.0588828,0.6301805,0.0406413,-0.6392094,0.029314,-0.0023585 ,-0.1451661,-0.017935,0.2099142,-0.0689049,0.459097,-0.0485017,2.69467 03,0.8239071,0.0595081,-1.4013764,0.0544202,0.1418381,-0.0432216,-1.20 78648,-0.0368119,-0.0313496,-0.2359243,0.0047732,-0.29017,-0.0157313,- 0.1564612,-0.0266937,0.5054899,0.0004661,0.4929008,0.031822,-0.003695, 0.0028493,-0.0026121,0.1381042,0.0011619,-0.0389073,-0.0002545,0.09667 19,-1.5965408,-0.0638414,0.7151149,-0.060156,-0.271231,0.0334494,0.573 3594,0.0287515,-0.6247833,1.027284,0.0296529,-0.2214766,0.0179772,0.32 82782,-0.0037562,0.2349225,0.0118676,0.1790425,-0.0008917,-0.004699,0. 0506507,-0.0055144,0.0977123,0.0043223,0.0817531,0.0053811,-0.0009785, -0.0308604,-0.02775,0.0578076,0.0256183,-0.0663315,0.05641,-0.1094324, 0.0782493,0.0308583,-0.0312139,0.0268652,0.0631388,-0.017905,-0.058652 3,-0.0568814,-0.1047386,-0.0902339,0.0235499,-0.3806993,0.001529,-0.24 86345,0.0123046,-0.2377658,0.0549255,-0.6667345,0.0408581,-2.6984945,0 .5447443,-0.0072775,0.6451245,0.000273,0.2687135,-0.0002422,0.3517737, -0.0101942,1.1263811,0.0205598,-0.0036577,0.0393332,-0.0025576,0.09779 84,0.0060106,-0.0028863,0.0045534,-0.0817675,-0.0055892,0.0372646,-0.1 327166,0.0600874,-0.0146094,-0.0283241,-0.0065885,-0.0582757,-0.035359 9,0.0007093,-0.0291295,-0.1360789,-0.0583562,-0.0251638,0.0198977,-0.0 136282,0.0582425,-0.0310507,-1.7944741,-0.0421522,-0.3992742,-0.047425 9,-0.2557934,-0.0093462,-0.1957169,-0.0023518,-0.4220543,0.9684714,0.0 217591,0.0033106,0.0330914,0.3276843,0.002763,-0.4373617,-0.0122583,0. 2246524,-0.025005,-0.0030428,-0.0412821,-0.0020134,0.095672,0.000473,- 0.0810629,-0.0008823,0.0231272,-0.0133929,-0.043342,-0.0454067,0.00543 07,-0.0590888,-0.0653985,0.1177322,-0.070705,0.0061405,-0.0160634,0.04 88759,-0.0472362,-0.0081963,-0.0633689,0.0586027,0.1124361,0.0748906,0 .0130852,0.026715,-0.0042067,0.0201839,-0.0054117,0.1346066,0.0026164, 0.0668358,0.0042022,0.0602855,0.002234,-0.0037689,0.0037563,-0.0052403 ,0.1097267,0.0013764,0.0603391,0.0033439,0.0601349,0.0782756,0.0481485 ,0.0137629,0.0572397,0.0117584,0.0400103,-0.0402881,-0.0194154,-0.0858 869,-0.0709186,-0.0071443,0.0669979,-0.0035178,0.086819,0.0057263,-0.0 730521,0.000931,-0.0455431,0.0851092,-0.0438691,0.0139304,-0.0500522,0 .0057864,-0.034153,-0.0444695,0.0214272,-0.0867458\Polar=157.0699693,2 .3592906,68.1972498,26.1883738,-3.586852,241.5108291\Quadrupole=3.1022 891,-22.6439765,19.5416874,0.6798439,7.7404088,-0.8284746\PG=C01 [X(C1 1H15O4)]\NImag=0\\0.63798907,0.00089752,0.61380844,-0.00260759,0.00515 479,0.41130744,-0.08342908,-0.00073463,-0.00368074,0.48917443,-0.00159 014,-0.05925888,0.00293862,0.01025246,0.05741018,0.02939727,0.00406941 ,-0.17759359,0.17416689,-0.00512044,0.48491998,-0.00759069,0.00064349, -0.02413459,-0.37378764,-0.00754635,-0.15070169,0.73294976,0.00106095, -0.00811024,0.00006614,-0.00902508,-0.03884572,-0.00148966,0.01955347, 0.15221566,-0.04028762,-0.00048563,-0.04257045,-0.09349334,0.00046410, -0.18002642,0.01120186,-0.01615977,0.79220481,-0.00388957,-0.00046180, 0.00399867,-0.00831986,0.00090026,-0.05380559,-0.10447565,-0.00171710, 0.00553468,0.66818427,-0.00035156,0.00658488,-0.00001820,0.00068753,0. 00604156,-0.00055087,-0.00220048,-0.05857760,0.00792334,0.01836898,0.1 2653851,-0.00025076,-0.00016418,0.01262054,-0.04557216,-0.00026994,-0. 04379906,0.02428579,0.00856334,-0.35809104,0.00462132,-0.01548000,0.73 167955,0.00059453,0.00003273,-0.00331519,0.01082457,-0.00006083,0.0103 2330,-0.01185781,0.00035152,-0.02540746,-0.27880714,-0.00601909,-0.072 32010,0.69894817,-0.00003383,0.00214432,0.00001444,-0.00008964,0.00479 617,0.00045069,0.00083681,-0.00291791,-0.00000299,-0.00633893,-0.04758 066,-0.00067264,0.02062382,0.11244834,-0.00074588,0.00010161,-0.002793 16,0.01142637,0.00048932,0.00097405,-0.04420847,-0.00064347,-0.0364148 9,-0.05995611,-0.00025233,-0.11674421,-0.02314045,-0.01687986,0.734932 68,-0.00016457,0.00013208,-0.00489028,0.01233197,0.00023739,0.00754342 ,-0.01272768,-0.00017910,-0.01454120,0.00885377,0.00080882,-0.01704175 ,-0.13408792,-0.00164075,-0.04784711,0.66400344,0.00001247,-0.00033373 ,-0.00024568,0.00066838,-0.00031054,0.00041775,-0.00064334,0.00351911, -0.00077909,0.00137029,-0.00193674,0.00038277,-0.00304736,-0.04995230, 0.00644311,0.01751270,0.12612730,-0.00024942,-0.00008739,0.00272267,-0 .00920077,-0.00015355,-0.00654802,0.00349896,-0.00016442,0.01452892,-0 .03880447,-0.00035775,-0.03936303,0.00658170,0.00829872,-0.36263266,0. 03281302,-0.01445249,0.72893848,-0.00027894,-0.00003522,0.00047501,-0. 00225539,0.00004301,-0.00344970,-0.00687097,-0.00033235,0.00414158,-0. 02142311,-0.00066588,-0.00378948,0.03233297,0.00023188,0.04494895,-0.2 1045652,-0.00647664,0.04088424,0.65477927,-0.00002688,0.00039052,0.000 19482,-0.00045849,-0.00092405,-0.00044645,0.00014149,-0.00025160,0.000 63396,-0.00081254,0.00098093,-0.00074227,0.00085557,-0.00857764,0.0025 4869,-0.00785376,-0.05164405,0.00369611,0.01776511,0.14062583,0.000149 46,0.00018429,-0.00654743,0.01605648,0.00021806,0.01186324,-0.01429433 ,0.00000676,-0.01939793,0.00189882,-0.00054947,0.02481278,0.02081718,0 .00172674,-0.04797059,0.09433770,0.00551710,-0.14048460,-0.00862337,-0 .01555287,0.73108281,0.00041857,-0.00012507,0.00530261,-0.01169923,-0. 00015158,-0.00873527,0.00928643,-0.00023584,0.01607678,0.02056917,0.00 052139,0.01196688,-0.01168255,-0.00034261,-0.00834538,-0.03613288,-0.0 0129037,0.01100887,-0.22240892,-0.00383083,-0.07258866,0.65253899,0.00 001995,0.00006665,0.00016185,-0.00025519,-0.00064778,-0.00027901,-0.00 002893,0.00402053,0.00041393,-0.00008198,-0.00383745,0.00156070,-0.000 00019,0.00471363,0.00010943,-0.00114967,-0.00664129,-0.00079401,-0.004 85181,-0.05507467,-0.00134753,0.01812810,0.13772525,-0.00031087,-0.000 02881,0.00077914,-0.00466667,-0.00014123,-0.00133644,0.00801119,0.0001 4037,0.00918343,0.03530591,0.00235647,-0.04846622,-0.02161476,-0.00034 275,-0.01051441,0.00561198,-0.00097983,0.03868987,-0.03306915,0.000001 22,-0.09861948,-0.02091208,-0.01723242,0.77738158,-0.00036938,-0.00003 616,0.00202265,-0.00750745,-0.00006397,-0.00537084,0.01435116,-0.00000 203,0.01736849,-0.24612700,-0.00899520,0.09247743,-0.04809637,-0.00181 625,0.00243068,-0.00518030,-0.00081892,0.01880752,0.01759444,0.0015364 6,-0.02855313,-0.13837021,-0.00152612,-0.05624377,0.71338632,-0.000004 00,-0.00084317,0.00012973,-0.00050930,-0.00158291,-0.00041147,-0.00011 612,0.00122693,0.00178465,-0.00853890,-0.05251047,0.00559439,-0.002068 26,0.00332514,-0.00035872,-0.00048617,0.00456410,0.00115873,0.00190066 ,-0.00579794,-0.00031142,-0.00266841,-0.05118727,0.00646313,0.01943878 ,0.11316356,0.00077632,0.00008715,-0.00318856,0.01191502,0.00017824,0. 00726307,0.02176322,0.00193384,-0.04496280,0.07486724,0.00499374,-0.14 680451,0.01216776,-0.00002678,0.02044685,0.00587665,0.00071873,-0.0154 1805,-0.04261703,-0.00079032,-0.03149491,-0.01207723,0.00796594,-0.375 69634,0.03997862,-0.01474909,0.73644544,0.00053490,0.00000999,0.000282 48,0.00165625,0.00005433,-0.00020098,-0.00185628,0.00006871,-0.0022016 2,-0.01857607,-0.00036915,-0.01043515,-0.00116959,-0.00025515,0.004095 45,0.00047857,0.00006137,-0.00032775,-0.00028440,-0.00028958,0.0006907 6,0.00415350,-0.00002217,-0.00137598,-0.29727884,-0.00604102,-0.115943 21,0.31701146,0.00002641,0.00002687,0.00002299,0.00005865,0.00021618,0 .00004373,-0.00001728,-0.00220612,-0.00017397,-0.00108643,0.00015915,- 0.00068324,-0.00022853,0.00320753,0.00029062,0.00004448,-0.00107336,-0 .00002078,-0.00032711,0.00767667,0.00032806,0.00073446,0.00586209,0.00 029663,-0.00605068,-0.03203970,-0.00179336,0.00689724,0.02244918,-0.00 035898,0.00000122,-0.00049249,-0.00036812,0.00003807,-0.00175132,0.001 13400,-0.00006047,0.00163000,0.01734945,0.00026237,0.01289475,0.003057 64,0.00025525,-0.00263138,0.00033469,0.00000215,-0.00071560,0.00212191 ,0.00037701,-0.00411664,-0.03071187,-0.00070219,-0.00747055,-0.1155442 5,-0.00177884,-0.11533180,0.12155021,0.00166564,0.11799699,-0.00030028 ,0.00007382,-0.00313818,0.00690687,0.00010015,0.00472859,-0.00939149,- 0.00018097,-0.00622227,0.00204690,-0.00024254,-0.00005121,-0.00152206, -0.00015126,0.00542516,0.00580790,0.00034357,-0.00996956,-0.06680067,- 0.00326392,0.03405063,-0.22750671,-0.00957362,0.12953213,0.00016073,-0 .00077886,0.01830241,-0.00226157,0.00002296,0.00112428,0.56915558,-0.0 0001225,-0.00008424,-0.00014285,0.00027330,0.00039785,0.00020535,-0.00 049395,0.00061660,-0.00019750,-0.00005377,0.00918524,0.00025145,-0.000 04735,-0.00119596,0.00028850,0.00029060,0.00326609,-0.00025972,-0.0025 3578,0.00316210,0.00119396,-0.00866709,-0.04501507,0.00868718,-0.00139 900,0.00907188,0.00191029,0.00004783,-0.00379585,-0.00011810,0.0188118 6,0.07341951,0.00019514,-0.00002946,0.00130877,-0.00199967,-0.00002407 ,-0.00131629,0.00593788,0.00021710,0.00006193,-0.00730808,0.00000302,- 0.00061001,0.00134746,0.00015133,-0.00528126,-0.00797639,-0.00019109,0 .00018917,0.00574923,0.00022635,0.00207149,0.09379416,0.00746164,-0.21 060337,0.04216204,0.00271837,-0.04065910,0.00015941,-0.00015065,0.0022 7087,-0.07005946,-0.00940174,0.34649166,0.00014818,-0.00003733,0.00155 658,-0.00354140,-0.00005653,-0.00244043,0.00509470,0.00010344,0.002906 48,-0.00272604,-0.00001894,-0.00306171,0.00129655,0.00006904,-0.001222 64,-0.00260644,-0.00013715,0.00026467,0.00572442,0.00007893,0.00005717 ,-0.05682698,-0.00196533,0.00752695,0.00679698,0.00037605,-0.00418112, -0.00049640,0.00000438,-0.00049328,-0.18454096,-0.00330685,-0.03588673 ,0.47260595,0.00000193,0.00006169,0.00004403,-0.00008772,-0.00004003,- 0.00006401,0.00013905,-0.00013050,0.00006492,-0.00009230,0.00014694,-0 .00008709,0.00002178,0.00019033,-0.00002811,-0.00013360,0.00122703,0.0 0001456,-0.00002168,0.00328434,0.00024957,-0.00251200,-0.00526548,-0.0 0005301,0.00009389,-0.00105619,-0.00014196,-0.00006263,-0.00024890,0.0 0001321,-0.00250309,-0.06145412,-0.00012465,-0.00223264,0.58872481,0.0 0003793,-0.00000799,0.00042313,-0.00125569,-0.00002314,-0.00080355,0.0 0155745,0.00001842,0.00121013,-0.00026603,0.00000911,-0.00054958,0.000 63998,0.00003512,-0.00032466,0.00012639,0.00000887,0.00103433,0.004200 54,0.00039168,-0.00637486,0.02895730,0.00068005,0.00708690,0.00685471, 0.00023739,-0.00114944,0.00205679,0.00010082,-0.00141526,-0.06772591,- 0.00121503,-0.10481275,-0.06886970,-0.00292914,0.61066859,-0.00000169, 0.00000302,-0.00010892,0.00031398,0.00000514,0.00018857,-0.00044908,-0 .00000859,-0.00027273,0.00019768,-0.00001288,0.00053230,0.00001171,0.0 0000113,-0.00000618,-0.00001059,0.00001179,-0.00045283,-0.00102081,-0. 00008883,0.00176607,-0.00385812,-0.00006907,-0.00335758,-0.00019205,0. 00000510,-0.00092477,0.00035795,0.00002356,0.00024947,-0.03560102,-0.0 0188267,0.02512797,-0.12987474,-0.00584665,0.12419550,0.15906452,-0.00 000011,-0.00000750,-0.00000540,0.00000874,0.00002075,0.00000844,-0.000 01209,0.00000975,-0.00000971,-0.00000254,0.00017373,0.00001367,-0.0000 0283,-0.00001824,-0.00000116,0.00000227,-0.00000519,-0.00000661,-0.000 02873,0.00024168,0.00005282,-0.00005359,0.00056995,-0.00010857,-0.0000 1013,0.00036581,-0.00000337,0.00001872,-0.00051746,-0.00001480,-0.0008 9754,0.00025338,0.00051185,-0.00623128,-0.05404428,0.00939899,0.007387 67,0.04916847,0.00001236,-0.00000124,0.00005654,0.00005265,0.00000377, -0.00005554,-0.00014448,-0.00000528,0.00002379,0.00012720,-0.00000018, 0.00035871,0.00015623,0.00000429,0.00002154,-0.00009306,0.00000607,-0. 00035989,-0.00057791,-0.00002709,0.00053837,-0.00376671,-0.00012212,0. 00027440,-0.00032547,0.00001784,-0.00073931,0.00044900,-0.00000830,0.0 0038340,-0.01311085,-0.00080559,0.01395519,0.13906614,0.00991061,-0.25 128417,-0.13840375,-0.01024225,0.25998043,-0.00000755,0.00001078,-0.00 015630,0.00044192,-0.00003320,0.00023849,-0.00066301,0.00002850,-0.000 33354,-0.00004566,-0.00038684,0.00050432,0.00023323,-0.00001391,0.0003 4205,0.00038458,-0.00018422,-0.00057604,-0.00143487,-0.00068061,-0.000 52010,0.00669071,0.00240038,-0.00613182,0.00061384,-0.00030082,0.00121 650,-0.00090103,0.00117183,0.00084779,-0.02627384,0.02756500,-0.020805 96,-0.05811657,0.03281363,-0.01806885,0.00619248,-0.01591151,0.0078582 2,0.07025623,-0.00000597,-0.00001388,-0.00001085,-0.00021230,-0.000002 42,-0.00002616,0.00035761,0.00002654,0.00008736,-0.00035721,-0.0001448 9,-0.00042923,-0.00006511,-0.00006838,-0.00008477,-0.00004426,-0.00000 191,0.00022793,0.00065415,-0.00037850,-0.00000555,-0.00135683,0.001058 54,0.00073727,0.00079092,-0.00016646,0.00083281,-0.00012640,-0.0000599 7,-0.00062399,0.00394641,0.00842449,-0.00245597,0.03787611,-0.23940248 ,0.11224015,-0.00077228,0.00079539,-0.00082756,-0.04420041,0.24979579, -0.00001744,0.00000564,-0.00015900,0.00020841,0.00003190,0.00021954,-0 .00030827,-0.00003908,-0.00016689,0.00033629,0.00043290,-0.00002292,-0 .00029722,0.00002418,0.00014963,0.00028346,-0.00001329,-0.00000588,-0. 00057028,0.00008843,0.00047562,0.00299498,-0.00070527,-0.00092696,-0.0 0095002,-0.00038472,0.00032938,0.00092619,-0.00080567,-0.00035424,-0.0 1270525,0.00709720,-0.00605703,-0.02105185,0.11116771,-0.12107181,-0.0 0500374,0.02299681,-0.01112043,0.03144601,-0.12389872,0.12789510,-0.00 000755,-0.00000221,-0.00015721,0.00042369,0.00004997,0.00023850,-0.000 63440,-0.00005661,-0.00032913,-0.00009600,0.00036463,0.00049339,0.0002 2691,0.00001667,0.00033696,0.00036704,0.00023790,-0.00054836,-0.001432 79,0.00063414,-0.00048519,0.00673255,-0.00169718,-0.00617614,0.0006447 9,0.00029161,0.00128720,-0.00082319,-0.00126289,0.00073968,-0.02400803 ,-0.02868758,-0.02240529,-0.05416551,-0.01966543,-0.01145304,0.0050292 0,0.01573920,0.00857798,0.00302093,0.00378771,0.00479169,0.06511978,0. 00000731,-0.00001422,0.00000757,0.00023051,0.00001564,0.00003150,-0.00 038684,0.00000137,-0.00010051,0.00034212,-0.00009600,0.00045807,0.0001 0070,-0.00006426,0.00009729,0.00005484,0.00002745,-0.00026581,-0.00069 809,-0.00037067,-0.00007241,0.00159382,0.00102118,-0.00105982,-0.00068 564,-0.00017230,-0.00077113,0.00003012,-0.00021652,0.00068807,-0.00553 936,0.00641749,0.00167088,-0.02456788,-0.23143213,-0.11888825,0.001242 78,0.00306530,0.00209972,-0.00241685,-0.01996855,-0.01587589,0.0304498 2,0.24169807,-0.00001693,0.00000066,-0.00015859,0.00022173,-0.00002823 ,0.00021937,-0.00032954,0.00002672,-0.00016983,0.00038347,-0.00041339, -0.00002212,-0.00029026,-0.00005541,0.00015228,0.00028442,0.00003366,- 0.00001743,-0.00059623,-0.00017153,0.00046729,0.00301257,0.00101365,-0 .00092694,-0.00101091,0.00029241,0.00030468,0.00087336,0.00087733,-0.0 0027707,-0.01245492,-0.00726194,-0.00632419,-0.01476457,-0.11803235,-0 .13299647,-0.00337958,-0.02257897,-0.01222455,0.00358169,0.01455712,0. 01101335,0.02456387,0.13160897,0.14113337,0.00004264,-0.00000359,0.000 28044,0.00007279,-0.00000840,-0.00019847,0.00071770,0.00002420,0.00077 143,0.00020741,0.00005546,-0.00058693,-0.00677187,-0.00049157,0.000493 04,0.00609780,-0.00103361,0.03311556,-0.11193543,-0.00225451,-0.009423 47,-0.00235558,0.00098913,-0.04645799,-0.00818611,-0.00044162,0.001464 26,0.00020027,0.00005610,-0.00179861,-0.00120192,0.00019365,-0.0073415 6,0.00065171,0.00007139,-0.00135894,0.00012602,0.00000075,0.00014472,- 0.00016764,-0.00012783,-0.00001931,-0.00017337,0.00011043,-0.00002033, 0.31080216,0.00000637,-0.00006016,-0.00015315,0.00035279,0.00047468,0. 00029038,-0.00029477,-0.00057474,-0.00050641,0.00002356,-0.00099300,0. 00064981,-0.00066973,0.00727085,-0.00031211,-0.00029275,0.01130103,0.0 0313259,-0.00290276,-0.03873885,0.00858882,0.00047444,0.00374627,0.000 48926,-0.00026778,0.00366184,-0.00039514,0.00000533,-0.00007872,-0.000 02834,0.00003551,-0.00132572,-0.00052898,-0.00002428,-0.00040087,-0.00 007910,0.00001278,-0.00000473,0.00000102,0.00001716,0.00010555,-0.0000 9377,-0.00005379,0.00009381,0.00011855,0.00559342,0.05964564,-0.000106 74,-0.00016689,0.00625960,-0.01424730,-0.00018811,-0.01107951,0.013181 68,-0.00008467,0.02012393,0.00066262,0.00069448,-0.02703032,0.00738964 ,-0.00007780,0.02008709,0.00430749,0.00215173,-0.06641471,0.01580475,0 .00944260,-0.38382863,-0.02651295,0.00116851,-0.07660252,-0.00523308,- 0.00062453,0.02099463,0.00016426,0.00003823,-0.00134741,-0.00118938,-0 .00032000,0.00947341,0.00232556,0.00004628,0.00088278,-0.00032410,-0.0 0001477,0.00014511,0.00036249,-0.00020673,-0.00041275,0.00034500,0.000 25709,-0.00039540,0.11405271,-0.01052886,0.61735370,0.00002305,0.00004 018,-0.00140555,0.00286721,0.00003704,0.00236616,-0.00288092,0.0000102 9,-0.00448195,0.00014092,-0.00015195,0.00551012,-0.00255388,0.00003329 ,-0.00406728,0.00471998,-0.00006988,0.01141705,0.00421451,0.00075678,- 0.01152566,0.00248960,-0.00033276,0.00889705,0.00120873,0.00008986,-0. 00364707,-0.00000070,0.00002389,0.00029855,0.00109884,0.00008791,-0.00 144639,-0.00116463,-0.00003447,-0.00038333,0.00006838,0.00000361,-0.00 003406,0.00004687,-0.00000886,0.00016773,0.00004625,0.00000514,0.00017 021,-0.15134000,-0.00187163,-0.05626083,0.50565190,0.00000379,-0.00009 162,-0.00000116,-0.00000850,-0.00000767,-0.00000314,-0.00000434,0.0002 0951,-0.00001194,-0.00001352,0.00042945,0.00003153,0.00000914,-0.00045 492,-0.00002521,0.00016242,-0.00189010,0.00006577,0.00115347,-0.009315 36,0.00056297,-0.00026035,0.00554162,0.00032353,-0.00000583,0.00133777 ,0.00002064,0.00003029,-0.00093151,-0.00001499,-0.00000610,-0.00038064 ,-0.00004238,-0.00000147,0.00012700,-0.00000976,-0.00000053,-0.0000124 0,-0.00000018,-0.00000212,-0.00002808,0.00003048,-0.00000188,-0.000025 14,-0.00003147,-0.00232613,-0.05337617,-0.00075662,-0.00069159,0.61510 672,0.00000506,0.00004681,-0.00189836,0.00412111,0.00005698,0.00323178 ,-0.00390676,0.00000738,-0.00523717,0.00013364,-0.00015154,0.00648508, -0.00310353,0.00000685,-0.00484420,0.00241872,-0.00024023,0.01059252,- 0.02695945,0.00003991,-0.04634207,0.00604922,0.00022857,0.00470519,0.0 0002752,0.00014600,-0.00429177,0.00005676,-0.00002303,0.00003499,0.002 18277,0.00008191,-0.00065247,-0.00163837,-0.00005316,0.00000161,0.0001 2558,0.00000526,-0.00005095,0.00017261,0.00001650,0.00021505,0.0001736 3,-0.00001702,0.00021256,-0.03850103,-0.00015679,-0.09778855,-0.116826 71,-0.00200957,0.53958708,-0.00000082,-0.00000239,0.00009038,-0.000203 77,-0.00000347,-0.00014657,0.00024407,0.00000076,0.00029961,-0.0000286 2,0.00000781,-0.00035293,0.00052803,0.00000802,0.00043660,-0.00186444, -0.00002521,-0.00143814,-0.00321280,-0.00002689,-0.00349166,0.00050774 ,0.00004861,-0.00146428,-0.00040231,-0.00002342,0.00036072,0.00001550, 0.00000381,-0.00010160,-0.00007244,-0.00000750,0.00027691,0.00003547,0 .00000051,0.00002704,-0.00002986,-0.00000137,-0.00000691,0.00000319,-0 .00000576,-0.00000459,0.00000306,0.00000647,-0.00000352,0.00330992,0.0 0112583,-0.04019679,-0.10688384,-0.00497019,0.12703813,0.11722147,-0.0 0000013,0.00000084,-0.00000135,0.00000199,0.00000857,0.00000287,0.0000 0013,-0.00000468,-0.00000146,-0.00000155,0.00000913,0.00000027,0.00001 342,-0.00003923,0.00000604,-0.00005714,-0.00004182,-0.00003470,-0.0000 5583,0.00026084,-0.00014070,-0.00000255,0.00018542,-0.00001139,-0.0000 0416,0.00000938,0.00000429,0.00000082,-0.00001824,-0.00000183,0.000007 84,-0.00006144,-0.00000001,-0.00000181,0.00000043,0.00000019,-0.000000 64,0.00001553,0.00000022,0.00000456,-0.00000439,0.00001133,-0.00000356 ,-0.00000415,-0.00001098,0.00013569,0.00084489,-0.00059651,-0.00458406 ,-0.05793120,0.00993061,0.00521800,0.05028387,0.00000300,-0.00000427,0 .00017031,-0.00035285,-0.00000427,-0.00029274,0.00031910,-0.00000066,0 .00044307,0.00001010,0.00001252,-0.00046228,0.00022623,-0.00000111,0.0 0029902,-0.00018454,0.00000758,-0.00057997,-0.00240160,-0.00010226,0.0 0109875,0.00052279,0.00005600,-0.00129667,-0.00037987,-0.00002089,0.00 031559,0.00001289,0.00000207,-0.00008080,-0.00031704,-0.00002024,0.000 30346,0.00011643,0.00000330,0.00002820,-0.00003556,-0.00000076,-0.0000 0215,-0.00000931,-0.00000906,-0.00001633,-0.00001013,0.00000902,-0.000 01645,-0.00197866,0.00070102,-0.02886573,0.11213622,0.00942430,-0.2740 6209,-0.11295151,-0.01042678,0.30400398,0.00000047,-0.00000856,0.00024 091,-0.00049794,-0.00002847,-0.00040380,0.00051588,0.00002601,0.000738 98,0.00004783,0.00004055,-0.00091574,0.00020437,-0.00007086,0.00045307 ,0.00011932,0.00052394,-0.00155025,0.00021693,0.00085348,0.00613537,-0 .00064297,-0.00060320,-0.00135781,-0.00025698,-0.00019467,0.00071905,0 .00000095,0.00013078,-0.00004004,-0.00021597,-0.00005659,0.00011480,0. 00025175,0.00001515,0.00000439,-0.00002031,0.00000973,0.00001061,-0.00 002485,-0.00000647,-0.00003559,-0.00003162,0.00000613,-0.00004199,-0.0 2473901,0.01782129,-0.00965855,-0.13592110,0.12482024,0.02820779,-0.00 506326,0.01056759,0.00278510,0.15353666,0.00000574,0.00001161,0.,0.000 00542,0.00001470,-0.00001636,-0.00008091,-0.00003580,-0.00011830,0.000 04624,-0.00008097,0.00021823,-0.00038766,-0.00000226,-0.00042830,0.001 64884,-0.00020316,0.00125826,0.00000246,0.00099373,-0.00080232,0.00035 161,-0.00034349,0.00034729,-0.00002895,0.00000358,-0.00026410,-0.00000 835,0.00002189,0.00000532,-0.00016904,0.00006233,0.00001947,0.00000052 ,-0.00001262,-0.00000301,-0.00000799,-0.00000181,-0.00000052,-0.000005 60,-0.00000264,-0.00000320,-0.00000872,0.00000612,0.00000063,-0.002111 60,0.00642878,0.00351818,0.12781517,-0.23775774,-0.04063838,-0.0029312 9,0.00366070,0.00021071,-0.13940210,0.24488458,-0.00000151,0.00002034, 0.00021861,-0.00055504,-0.00001185,-0.00037561,0.00055885,-0.00004439, 0.00053693,-0.00003851,-0.00008622,-0.00080931,0.00037262,0.00003079,0 .00074640,-0.00185369,0.00014047,-0.00205577,-0.00126098,0.00201263,0. 00601257,-0.00074387,-0.00084278,-0.00108466,-0.00010357,-0.00022434,0 .00065465,0.00000203,0.00013963,-0.00003859,0.00003188,0.00008034,-0.0 0002470,0.00010233,-0.00000179,-0.00004244,-0.00000947,-0.00000290,0.0 0000556,-0.00001384,-0.00000332,-0.00001923,-0.00001514,0.00000969,-0. 00000849,-0.02246750,0.01976940,-0.00584662,0.03442306,-0.04700130,-0. 06080719,0.01543051,-0.02424818,-0.00110220,-0.02541872,0.04477543,0.0 6369730,0.00000076,-0.00000466,0.00024081,-0.00049877,0.00001430,-0.00 040354,0.00051180,-0.00002626,0.00072884,0.00005141,0.00001512,-0.0009 0060,0.00017378,0.00006090,0.00042767,0.00025930,-0.00041646,-0.001488 71,0.00028593,-0.00121792,0.00602160,-0.00066223,0.00065106,-0.0013001 3,-0.00027002,0.00014002,0.00070902,0.00000930,-0.00012969,-0.00004645 ,-0.00022967,0.00003029,0.00011786,0.00025177,0.00000290,0.00000383,-0 .00002009,-0.00001150,0.00001000,-0.00003173,-0.00000657,-0.00004219,- 0.00002562,0.00000672,-0.00003542,-0.02358513,-0.01938493,-0.01038394, -0.11919057,-0.11784094,0.01941675,-0.00447711,-0.01120875,0.00222218, 0.01261795,0.01584398,-0.00156932,0.13500803,-0.00000649,0.00001252,0. 00000563,-0.00001133,0.00001477,0.00000927,0.00008929,-0.00004094,0.00 013791,-0.00003513,-0.00007814,-0.00024164,0.00038033,0.00000865,0.000 41886,-0.00152156,-0.00026992,-0.00126462,0.00000848,0.00099101,0.0009 5694,-0.00033181,-0.00034820,-0.00039954,0.00001686,-0.00000800,0.0002 7783,0.00000688,0.00002096,-0.00000496,0.00014702,0.00008068,-0.000006 53,0.00001217,-0.00001316,0.00000479,0.00000725,-0.00000216,0.00000083 ,0.00000688,0.00000682,-0.00000269,0.00000476,-0.00000213,0.00000166,0 .00115546,0.00650429,-0.00352894,-0.12114159,-0.25862998,0.03242258,0. 00166082,0.00178833,0.00012587,-0.01361403,-0.01878841,0.00480172,0.13 283935,0.26761990,-0.00000007,-0.00003102,0.00021736,-0.00055550,-0.00 000591,-0.00037468,0.00055980,0.00005262,0.00054594,-0.00004777,0.0001 2106,-0.00081562,0.00039520,-0.00004350,0.00076634,-0.00192550,-0.0001 7394,-0.00212892,-0.00111321,-0.00234995,0.00594404,-0.00081816,0.0008 2716,-0.00106103,-0.00011639,0.00018237,0.00067888,0.00001181,-0.00013 591,-0.00004601,0.00004530,-0.00007269,-0.00002942,0.00010223,0.000010 37,-0.00004191,-0.00000925,0.00000187,0.00000571,-0.00001407,-0.000009 90,-0.00000908,-0.00001378,0.00000323,-0.00001893,-0.02101100,-0.02057 745,-0.00707417,0.02502240,0.03918732,-0.05666399,0.01386056,0.0254098 6,0.00018382,-0.00196627,-0.00599279,0.00181177,-0.01559446,-0.0360649 2,0.05949071,-0.00004833,-0.00007796,0.00351086,-0.00657288,-0.0000317 7,-0.00671353,0.00266825,-0.00015724,0.00759904,-0.00049307,-0.0002056 8,-0.00334602,-0.01189114,-0.00020602,-0.01731063,-0.26217755,-0.00471 598,-0.11271714,-0.06459215,-0.00155147,-0.02851205,0.00939987,-0.0000 1201,0.00794358,-0.00142254,0.00014616,-0.00593205,0.00008683,0.000014 97,-0.00021402,-0.00612976,-0.00024248,0.00087848,0.00186676,0.0000510 8,0.00080941,-0.00033043,-0.00001073,0.00000792,-0.00026444,-0.0000813 3,-0.00021631,-0.00026669,0.00007312,-0.00021260,0.00772258,0.00016490 ,0.00704286,-0.00240476,-0.00003612,0.00053055,0.00000482,-0.00004385, 0.00043533,-0.00009518,-0.00015884,0.00282957,-0.00013687,-0.00006435, 0.00284758,0.56480669,0.00001329,-0.00042280,0.00009853,-0.00020249,-0 .00056935,-0.00020706,0.00010616,0.00153470,0.00031083,-0.00041402,0.0 0805750,0.00014092,0.00058387,0.00724330,0.00026468,-0.00585084,-0.038 74793,-0.00083891,-0.00262768,0.00238714,-0.00108832,0.00003939,0.0037 2107,0.00045370,0.00002973,-0.00121610,-0.00015231,0.00001073,-0.00018 879,-0.00001636,-0.00024315,0.00030854,0.00000642,0.00006549,-0.000223 53,0.00003035,-0.00001226,-0.00002511,-0.00000252,0.00003250,0.0000164 3,-0.00001246,-0.00005141,0.00001450,-0.00000173,0.00035265,-0.0023901 3,-0.00017310,0.00000944,-0.00176809,0.00031072,-0.00008967,0.00095306 ,0.00003954,-0.00064974,0.00101961,0.00038262,0.00047824,0.00096269,-0 .00008161,0.01674250,0.06751008,-0.00002163,-0.00002209,0.00040401,-0. 00010224,0.00001861,-0.00142337,-0.00261907,-0.00003768,-0.00045423,0. 00471251,0.00041561,-0.00181861,-0.04783972,-0.00077776,-0.02587957,-0 .06854406,0.00066733,-0.15524872,0.01327698,0.00033326,0.00701058,0.00 600802,0.00038756,-0.00335759,-0.00140676,0.00000272,-0.00318599,-0.00 005113,-0.00001073,0.00016179,0.00090990,0.00000773,0.00123953,0.00022 925,0.00001027,-0.00033348,0.00007240,-0.00000030,0.00008307,-0.000001 17,-0.00007779,0.00000512,-0.00000880,0.00007794,0.00000944,-0.0002976 9,-0.00042183,0.01358880,-0.00121949,0.00025097,-0.01303972,0.00222063 ,0.00010004,0.00000599,0.00190310,-0.00201201,-0.00112244,0.00178769,0 .00224449,-0.00102446,0.00811991,-0.00649611,0.33029834,0.00006643,0.0 0003741,-0.00145775,0.00266156,0.00001117,0.00287531,-0.00097802,0.000 06108,-0.00316164,-0.00075152,-0.00013492,0.00409416,0.00458135,0.0001 6753,0.00020545,-0.05825359,-0.00204843,0.00922079,0.00338693,0.000084 06,-0.00177786,-0.00237786,-0.00014094,0.00048919,0.00068917,-0.000004 57,0.00085379,-0.00008614,-0.00000395,0.00009032,0.00145616,0.00007300 ,-0.00063303,-0.00074930,-0.00001665,-0.00015351,0.00005581,0.00000307 ,-0.00003935,0.00007022,0.00002365,0.00008755,0.00007454,-0.00002321,0 .00008673,-0.00054685,0.00002241,-0.00120875,-0.00008087,0.00000663,0. 00027749,0.00055646,0.00001944,-0.00020241,0.00010028,-0.00059476,0.00 037615,0.00005430,0.00057026,0.00042008,-0.15868514,-0.00454370,0.0462 3507,0.50746672,0.00000119,0.00007635,-0.00006970,0.00012291,0.0001624 5,0.00014478,-0.00003777,-0.00038154,-0.00017015,-0.00002709,0.0000996 2,0.00018544,0.00037908,-0.00047147,-0.00003249,-0.00147288,-0.0050529 2,-0.00012947,0.00019091,0.00229901,0.00013164,-0.00014702,0.00137976, 0.00002791,0.00003464,0.00017926,0.00004560,-0.00000298,-0.00004046,0. 00000331,0.00008905,-0.00020517,-0.00002705,-0.00003115,-0.00014889,-0 .00001451,0.00000401,-0.00000392,-0.00000163,0.00004375,0.00000242,0.0 0001050,-0.00003650,-0.00000247,-0.00000170,-0.00001542,-0.00029350,-0 .00008899,0.00001744,-0.00048000,0.00001700,0.00001038,0.00014044,-0.0 0000553,-0.00010069,0.00010354,0.00022234,0.00008569,0.00016070,-0.000 17312,-0.00541145,-0.06034054,0.00343458,-0.00508726,0.58788951,-0.000 05716,-0.00002204,0.00085234,-0.00146373,-0.00000305,-0.00165596,0.000 67953,-0.00003929,0.00203797,-0.00007276,0.00004352,-0.00167702,-0.008 04489,-0.00031254,0.00102506,-0.01321287,-0.00089327,0.01227697,-0.006 00486,-0.00001235,-0.00517818,0.00072200,0.00003540,0.00096066,-0.0006 7718,-0.00000663,-0.00045965,0.00005464,0.00000210,-0.00004935,-0.0012 5980,-0.00004833,-0.00000465,0.00041637,0.00000500,0.00021585,-0.00007 781,-0.00000294,0.00000645,-0.00004304,-0.00001659,-0.00005616,-0.0000 4618,0.00001643,-0.00005560,0.00026369,-0.00003858,0.00155691,-0.00014 463,0.00000255,-0.00077660,0.00014336,0.00000625,0.00008822,0.00021517 ,0.00003775,-0.00028560,0.00022143,-0.00000077,-0.00029690,0.08012190, 0.00458839,-0.13260077,0.09132605,0.00344731,0.57497410,-0.00000504,-0 .00000309,0.00012222,-0.00023229,-0.00000123,-0.00024259,0.00009804,-0 .00000581,0.00029314,0.00002068,0.00000821,-0.00050086,0.00009221,-0.0 0003388,0.00092790,-0.00187291,-0.00018208,0.00396571,-0.00109583,-0.0 0000521,-0.00159381,0.00011048,-0.00000605,0.00038669,0.00001999,0.000 00133,-0.00000149,0.00001534,0.00000197,-0.00001814,-0.00032984,-0.000 01074,0.00001021,0.00008023,0.00000150,0.00005718,-0.00002121,-0.00000 071,-0.00000348,-0.00000966,-0.00000101,-0.00001148,-0.00000969,0.0000 0094,-0.00001132,0.00023644,-0.00000507,0.00057779,-0.00033829,-0.0000 1026,-0.00025809,0.00005072,0.00000247,0.00002376,-0.00004706,-0.00006 275,0.00003454,-0.00005404,0.00005868,0.00003988,-0.03549959,-0.000858 78,-0.01386366,-0.19287658,-0.00120137,-0.13734779,0.22376440,-0.00000 018,-0.00000708,0.00000365,-0.00000772,-0.00001286,-0.00000933,-0.0000 0105,0.00004623,0.00001209,-0.00000298,0.00015958,-0.00002623,-0.00001 457,0.00037981,0.00007197,-0.00018832,0.00049591,0.00018814,-0.0000719 1,0.00026632,-0.00007112,0.00000390,-0.00000795,0.00002571,0.00000548, -0.00001720,-0.00000187,0.00000222,-0.00002864,-0.00000226,-0.00001217 ,-0.00002399,-0.00000282,0.00000216,-0.00000561,0.00000221,-0.00000104 ,0.00000218,-0.00000023,-0.00000003,-0.00000015,0.00000129,-0.00000075 ,-0.00000012,-0.00000191,0.00001390,-0.00005302,0.00002167,-0.00001953 ,0.00015963,-0.00000910,0.00000449,-0.00003978,-0.00000003,-0.00004356 ,-0.00002588,0.00003293,0.00004005,-0.00001232,-0.00003090,-0.00184186 ,0.00021176,-0.00083296,-0.00082623,-0.05334466,-0.00118979,0.00218272 ,0.04850084,0.00000955,-0.00000018,0.00001247,0.00001094,-0.00000073,0 .00002984,0.00010829,0.00000583,-0.00003607,-0.00006579,-0.00001143,0. 00051745,0.00017747,0.00004661,-0.00118564,0.00415783,0.00019438,-0.00 156336,0.00099643,0.00001710,0.00091992,0.00000324,0.00001277,-0.00049 631,-0.00016441,-0.00000745,0.00005403,-0.00002773,-0.00000259,0.00003 494,0.00006900,-0.00000078,0.00009859,0.00002913,0.00000123,-0.0000156 0,0.00000929,0.00000021,0.00000655,0.00000259,-0.00000166,-0.00000314, 0.00000244,0.00000199,-0.00000313,-0.00015671,-0.00000341,-0.00012723, 0.00009878,0.00000304,0.00017174,-0.00005429,-0.00000269,-0.00000758,0 .00002213,0.00009495,-0.00000615,0.00003072,-0.00009365,-0.00001271,0. 02435257,0.00046574,0.01429970,-0.15191979,-0.00168499,-0.18829956,0.1 4646061,0.00119744,0.19510165,-0.00000737,-0.00000022,0.00013649,-0.00 035709,-0.00003006,-0.00030924,0.00010685,0.00005541,0.00038853,-0.000 29138,-0.00039037,-0.00060554,0.00065725,-0.00018690,-0.00098761,0.006 68048,0.00209055,0.00380802,-0.00127230,-0.00063449,0.00058698,0.00039 133,-0.00021363,0.00045692,0.00025005,-0.00001042,-0.00032606,-0.00000 179,0.00003937,-0.00001965,-0.00017896,0.00002768,0.00004641,0.0000433 7,0.00003937,0.00001395,-0.00000622,-0.00000014,-0.00000190,-0.0000197 2,-0.00000137,-0.00000365,-0.00000678,-0.00000333,-0.00000539,0.000172 93,0.00013025,-0.00049262,0.00010151,0.00014317,0.00014575,-0.00010903 ,-0.00004549,0.00000410,-0.00000921,0.00006794,-0.00005670,-0.00006110 ,-0.00015860,-0.00005821,-0.01772705,0.02419547,0.02545371,-0.05252345 ,0.00665166,0.00238322,0.00456295,-0.02008685,-0.01242048,0.05928658,0 .00001651,-0.00000295,-0.00000514,0.00001111,-0.00000451,0.00004983,0. 00011087,0.00004373,-0.00005929,-0.00015761,-0.00010967,0.00051081,0.0 0047644,-0.00011095,-0.00127395,-0.00111038,0.00088267,-0.00018064,0.0 0060476,-0.00035228,-0.00003773,-0.00006523,0.00000804,-0.00024548,-0. 00010829,-0.00007342,0.00009632,-0.00004489,-0.00000530,0.00004061,-0. 00009130,0.00001056,0.00010731,0.00003940,0.00000293,0.00001295,-0.000 00153,-0.00000019,0.00000234,-0.00000350,-0.00000102,-0.00000748,0.000 00124,0.00000229,-0.00000664,-0.00007187,0.00006977,0.00023275,-0.0001 3960,-0.00007508,-0.00012242,0.00001453,0.00000706,0.00000853,0.000016 82,-0.00000767,0.00004720,0.00001127,0.00002099,0.00002293,0.00379720, 0.00907348,0.00233502,0.01100524,-0.22956281,-0.12209694,-0.00064541,0 .00167469,0.00153796,-0.01419320,0.23861331,-0.00000384,0.00000929,-0. 00017980,0.00032568,0.00001679,0.00033478,-0.00016897,0.00002738,-0.00 030643,-0.00010592,-0.00030640,0.00024621,0.00073181,0.00050651,0.0000 4922,-0.00436124,0.00034766,-0.00089523,0.00077855,-0.00002170,0.00039 757,-0.00037518,0.00008727,-0.00007524,0.00018331,-0.00004097,0.000178 51,-0.00000623,0.00000642,0.00000977,0.00025399,0.00000733,-0.00004887 ,-0.00010999,-0.00001814,-0.00003562,0.00001293,-0.00000101,-0.0000041 9,0.00001282,0.00000629,0.00001353,0.00001185,-0.00000426,0.00001362,- 0.00014268,0.00004287,-0.00024903,-0.00002216,-0.00024769,0.00003628,0 .00008179,0.00005445,-0.00002645,-0.00000942,-0.00009636,0.00001538,-0 .00003165,0.00017322,0.00002944,0.01544796,-0.01204874,-0.01519341,0.0 0558114,-0.11996168,-0.13657354,0.00123180,-0.01839460,-0.01047584,-0. 01589962,0.13472353,0.15023975,-0.00000602,-0.00000700,0.00013533,-0.0 0035665,0.00002165,-0.00030319,0.00011817,-0.00007003,0.00037973,-0.00 032873,0.00040482,-0.00054823,0.00067260,0.00029415,-0.00105915,0.0067 1829,-0.00188519,0.00368159,-0.00126791,0.00054118,0.00061423,0.000370 67,0.00021526,0.00045016,0.00024017,0.00004832,-0.00031677,-0.00000221 ,-0.00003827,-0.00001882,-0.00018187,-0.00004349,0.00005155,0.00004836 ,-0.00003693,0.00001279,-0.00000630,-0.00000019,-0.00000175,-0.0000068 6,0.00000300,-0.00000564,-0.00001995,0.00000026,-0.00000408,0.00017536 ,-0.00009846,-0.00048206,0.00010115,-0.00013761,0.00013007,-0.00011047 ,0.00003708,0.00000675,-0.00007082,0.00015479,-0.00004833,-0.00000359, -0.00006467,-0.00005673,-0.01563874,-0.02713818,0.02419065,-0.05215810 ,0.00591803,-0.00575085,0.00312533,0.02082562,-0.01125590,0.00163765,0 .00046663,-0.00260656,0.05816788,-0.00001651,-0.00000480,0.00002345,-0 .00005198,-0.00000062,-0.00008791,-0.00009691,0.00002944,0.00010305,0. 00014814,-0.00005951,-0.00056693,-0.00045966,-0.00016528,0.00119396,0. 00172903,0.00084893,0.00052584,-0.00070584,-0.00036055,0.00003979,0.00 010913,0.00002008,0.00028055,0.00012002,-0.00005990,-0.00013059,0.0000 4527,-0.00000234,-0.00004256,0.00006482,0.00001868,-0.00010053,-0.0000 3055,-0.00000226,-0.00001020,0.00000045,-0.00000009,-0.00000226,-0.000 00244,0.00000184,0.00000566,0.00000154,-0.00000083,0.00000648,0.000085 72,0.00008188,-0.00024884,0.00015361,-0.00009367,0.00012504,-0.0000269 2,0.00001146,-0.00000623,-0.00001650,0.00004097,-0.00002621,-0.0000157 8,-0.00001561,-0.00005253,-0.00622673,0.00635517,0.00051877,0.00140288 ,-0.24212428,0.11653650,0.00074249,0.00223128,-0.00172416,0.00110835,- 0.01992673,0.01459372,0.00203141,0.25338780,-0.00000436,-0.00000047,-0 .00017933,0.00032507,-0.00001187,0.00033052,-0.00017270,-0.00002144,-0 .00030355,-0.00011802,0.00028202,0.00023371,0.00074080,-0.00046722,0.0 0008777,-0.00425760,-0.00055013,-0.00090081,0.00074292,0.00003488,0.00 040101,-0.00036399,-0.00010812,-0.00006673,0.00018641,0.00004101,0.000 17472,-0.00000344,-0.00000739,0.00000727,0.00025783,0.00001357,-0.0000 5405,-0.00011284,0.00001232,-0.00003544,0.00001288,0.00000211,-0.00000 423,0.00001146,0.00000445,0.00001416,0.00001336,-0.00000614,0.00001356 ,-0.00013590,-0.00003534,-0.00026337,-0.00003127,0.00023912,0.00005527 ,0.00008420,-0.00004683,-0.00002945,-0.00002053,-0.00017467,0.00001908 ,-0.00001676,0.00009406,0.00001780,0.01429581,0.01422616,-0.01456076,- 0.00264481,0.11461571,-0.12437339,-0.00000455,0.01905466,-0.00959618,- 0.00153738,-0.01640157,0.01237736,-0.00647143,-0.13018167,0.13658041,- 0.00004653,-0.00000927,0.00001701,0.00020165,0.00000679,-0.00054864,0. 00044523,0.00005270,0.00288921,-0.01883107,-0.00106192,0.01699401,-0.2 4394916,-0.01089525,0.13883413,0.00898546,0.00017909,-0.00222156,-0.00 070049,-0.00024922,-0.00134024,0.00033963,0.00006541,-0.00012714,-0.00 274116,-0.00010657,-0.00423127,-0.00076938,-0.00011441,0.00092021,0.00 017631,0.00000728,0.00004245,-0.00010948,-0.00000245,-0.00002589,0.000 02363,0.00000095,0.00002766,0.00001030,-0.00005265,0.00000442,0.000008 93,0.00005256,0.00000506,0.00043219,0.00008655,-0.00048504,0.00010449, -0.00001098,0.00011477,-0.00002759,0.00000043,-0.00001194,0.00000310,0 .00001878,-0.00001321,0.00000081,-0.00001911,-0.00001298,-0.00222054,0 .00002418,0.00088336,-0.00114295,0.00002509,-0.00234556,0.00021442,0.0 0003802,-0.00048720,-0.00132182,0.00003786,-0.00080183,-0.00122222,-0. 00007250,-0.00076469,0.26201138,-0.00000837,0.00021220,0.00001018,-0.0 0002530,0.00041658,-0.00001671,0.00019158,-0.00327985,-0.00000206,-0.0 0034446,-0.00055703,0.00025649,-0.01084832,-0.02999634,0.00818532,-0.0 0060006,0.00538863,0.00040427,-0.00020059,0.00761334,0.00027585,0.0000 7434,-0.00147843,-0.00003438,-0.00014632,0.00358319,-0.00001540,-0.000 07572,0.00188799,0.00006993,0.00000143,-0.00006968,-0.00000090,0.00000 010,-0.00001861,-0.00000065,0.00000113,-0.00002504,-0.00000019,0.00003 264,0.00000829,-0.00003036,-0.00003348,0.00000656,0.00003057,0.0000333 7,-0.00174037,-0.00003313,-0.00002060,0.00033900,-0.00000128,0.0000027 2,-0.00003089,-0.00000006,-0.00005188,0.00001373,0.00001834,0.00005316 ,0.00001982,-0.00001706,0.00005692,-0.00358999,-0.00012314,-0.00004586 ,-0.00009506,-0.00005009,0.00003114,-0.00053476,-0.00004465,0.00138867 ,-0.00015280,0.00055612,-0.00142972,-0.00018625,-0.00061978,0.01197626 ,0.02177060,-0.00001929,0.00000899,-0.00016005,0.00069844,0.00002576,0 .00034086,-0.00249964,-0.00018569,0.00060471,-0.01079459,-0.00069069,0 .01196972,0.13699949,0.00812305,-0.16323880,0.02795963,0.00143299,-0.0 1317880,-0.00322066,0.00021200,-0.00484707,-0.00047661,-0.00004643,-0. 00031234,-0.00268258,0.00003769,-0.00141161,-0.00058071,0.00001876,0.0 0040073,0.00027000,0.00000679,0.00002410,-0.00011794,-0.00000372,-0.00 003214,0.00002128,-0.00000039,0.00001828,0.00002042,-0.00002637,0.0000 0794,0.00001685,0.00002755,0.00001091,0.00157818,0.00003702,-0.0010901 6,0.00048669,0.00001120,0.00054337,-0.00009993,-0.00000305,-0.00004439 ,-0.00004716,0.00005591,-0.00002296,-0.00004062,-0.00005675,-0.0000268 1,-0.00038003,-0.00016622,0.00235120,0.00039260,0.00004297,-0.00124364 ,-0.00021649,-0.00003536,0.00054741,-0.00064446,0.00066293,0.00006699, -0.00067039,-0.00071817,0.00000120,-0.14595816,-0.00879133,0.16901462, 0.00119720,0.00000264,0.00582796,-0.03685878,-0.00195240,0.00687461,-0 .23513459,-0.00961333,0.12568529,0.00426513,-0.00010985,-0.00203353,0. 00135920,0.00022104,-0.00161124,0.00011606,-0.00001241,0.00015332,0.00 011117,-0.00001745,0.00005030,0.00008661,0.00000123,-0.00012284,0.0003 0251,-0.00016330,-0.00146966,0.00001294,0.00000405,-0.00011302,0.00014 845,0.00004618,-0.00016294,-0.00009058,-0.00000713,-0.00003340,0.00000 897,0.00000069,0.00000669,0.00000988,-0.00001576,0.00000131,0.00000973 ,0.00001650,0.00000009,0.00001486,0.00000636,0.00000400,0.00000034,-0. 00000014,0.00001510,-0.00000226,0.00000010,-0.00000120,0.00000068,0.00 000055,-0.00000727,0.00000144,0.00000003,-0.00000674,-0.00013717,-0.00 000773,-0.00000401,0.00007228,0.00000218,-0.00004529,-0.00000686,-0.00 000008,0.00001170,-0.00000661,0.00002537,-0.00000117,-0.00000407,-0.00 002417,-0.00000342,0.00011703,-0.00001362,-0.00000451,0.26326751,0.000 29515,-0.00330232,0.00000224,-0.00127452,0.01513683,0.00041533,-0.0097 3528,-0.04882863,0.00708228,-0.00081679,0.00898688,0.00041663,0.000140 78,-0.00389650,-0.00015369,0.00001688,0.00036598,-0.00000691,-0.000029 11,0.00058421,0.00002565,-0.00005404,0.00014160,-0.00000672,-0.0001302 1,0.00619090,0.00022739,0.00000200,-0.00002010,-0.00000887,0.00004600, -0.00108049,-0.00001681,-0.00000474,0.00014289,0.00000290,0.00000072,- 0.00001632,0.00000005,0.00001459,-0.00000125,-0.00003046,-0.00001361,- 0.00000157,0.00002957,0.00001148,-0.00017473,-0.00001324,0.00000056,-0 .00000681,0.00000276,0.00000013,-0.00000417,-0.00000030,0.00001083,-0. 00000216,0.00000732,-0.00001084,-0.00000215,-0.00000859,-0.00000689,0. 00009232,0.00000428,-0.00000104,0.00004228,0.00000225,0.00000055,-0.00 001334,-0.00000072,0.00001313,-0.00002063,-0.00001477,-0.00001212,-0.0 0002177,0.00001377,0.00001922,0.00051895,0.00002158,0.01151148,0.02499 163,-0.00544932,-0.00038219,0.00427548,-0.01947652,-0.00048407,0.00821 472,0.13045039,0.00724438,-0.15667538,0.02536855,0.00135205,-0.0098605 0,0.00150636,-0.00004776,-0.00006633,-0.00097340,-0.00004509,0.0008270 5,0.00050462,0.00004081,-0.00033078,0.00201047,0.00006642,0.00021780,- 0.00274889,0.00018343,-0.00452882,-0.00003261,-0.00000606,0.00017272,- 0.00015449,-0.00001655,-0.00064273,-0.00013120,-0.00000052,-0.00001222 ,0.00000526,0.00000003,-0.00001029,-0.00000455,0.00002046,0.00001681,- 0.00000384,-0.00002171,0.00001728,-0.00019455,-0.00001965,0.00033109,- 0.00000986,0.00000180,-0.00008996,-0.00000238,-0.00000034,0.00000569,0 .00000397,0.00000652,0.00001292,0.00000387,-0.00000702,0.00001214,-0.0 0004123,0.00000304,-0.00007806,0.00008166,0.00000659,-0.00010585,-0.00 001296,-0.00000156,0.00003004,0.,0.00004116,-0.00000383,0.00000216,-0. 00004195,-0.00000524,-0.00127712,-0.00002181,-0.00032277,-0.13044005,- 0.00791533,0.15879151,-0.13294958,0.12098636,-0.03408003,0.00201828,-0 .00110446,-0.00211600,-0.00045630,0.00012621,-0.00100284,0.00012682,-0 .00005331,0.00029607,-0.00014285,0.00001880,-0.00014336,-0.00015229,-0 .00001954,0.00014822,0.00005034,0.00000242,-0.00020087,0.00017499,0.00 003618,0.00003368,0.00010246,-0.00011061,-0.00014486,-0.00000238,-0.00 001698,0.00003572,-0.00011235,0.00001010,0.00000773,0.00006592,-0.0000 0079,0.00002776,-0.00000469,0.00000070,-0.00000050,-0.00000246,0.00000 886,0.00000046,-0.00000363,-0.00000912,-0.00000266,0.00000157,-0.00000 536,0.00022065,-0.00004503,0.00000042,-0.00005559,0.00000303,0.0000001 6,0.00000474,0.00000790,-0.00000125,0.00000613,0.00000708,0.00000161,0 .00000520,0.00004442,-0.00000576,-0.00001755,-0.00002062,0.00001360,0. 00000946,0.00000222,-0.00000103,-0.00000018,0.00000372,-0.00000313,-0. 00000123,0.00000253,-0.00000121,-0.00000130,0.00000213,0.00002251,0.00 000662,0.00020395,0.00038013,0.00011105,0.13307928,0.12213428,-0.24292 377,0.05523306,-0.00217026,0.00719543,0.00131831,-0.00137553,0.0000028 0,-0.00146302,-0.00001110,-0.00046028,0.00010270,-0.00006464,-0.000050 31,-0.00010966,-0.00008956,0.00003206,0.00006199,0.00001860,-0.0000056 1,-0.00011021,0.00009476,0.00000811,-0.00000130,0.00004831,0.00002976, -0.00005484,0.00002082,-0.00000927,0.00001270,-0.00008384,-0.00000117, 0.00002299,0.00004763,-0.00000028,0.00001715,-0.00000276,0.00000056,0. 00000005,-0.00000206,0.00000822,-0.00000023,-0.00000107,-0.00000721,-0 .00000081,-0.00000326,-0.00000333,0.00008349,-0.00001467,0.00000328,-0 .00002679,0.00000085,0.00000007,0.00000236,0.00000273,-0.00000003,0.00 000267,0.00000249,-0.00000071,0.00000418,0.00004387,0.00000988,0.00000 107,-0.00001620,-0.00000247,0.00000604,0.00000130,0.00000036,0.0000000 3,0.00000238,-0.00000082,-0.00000180,0.00000193,0.00000111,-0.00000151 ,0.00000528,-0.00001676,0.00000045,0.00001358,0.00008986,0.00007802,-0 .13100992,0.25102973,-0.02813756,0.04613009,-0.05906713,-0.02546753,0. 02669855,-0.02748358,0.00493462,0.00414481,-0.00092342,-0.00150916,-0. 00112295,-0.00207899,0.00074609,-0.00046550,0.00030472,0.00066983,0.00 011875,-0.00054820,-0.00018969,-0.00008034,0.00100194,-0.00072235,-0.0 0004796,-0.00017434,-0.00047249,0.00014237,0.00061982,0.00001041,0.000 05226,-0.00001627,0.00046838,0.00001884,-0.00014781,-0.00025202,0.0000 1353,-0.00009333,0.00002068,-0.00000250,0.00000025,0.00002723,-0.00001 352,0.00001450,0.00002407,0.00000781,0.00002007,-0.00001408,0.00002505 ,-0.00095517,0.00020119,0.00001964,0.00026990,-0.00001363,0.00000037,- 0.00002408,-0.00003360,-0.00000223,-0.00003684,-0.00003605,-0.00000390 ,-0.00002726,-0.00047295,0.00006775,-0.00005769,0.00020130,-0.00000383 ,-0.00011818,-0.00001767,0.00000096,0.00000108,-0.00002261,0.00000141, 0.00002200,-0.00002251,-0.00000371,0.00002542,-0.00001414,-0.00004649, 0.00002421,-0.00032596,0.00020857,-0.00012699,0.03948738,-0.05894600,0 .07873864,-0.29492682,-0.01058796,0.09078480,0.00444891,0.00013698,-0. 00081592,0.00317846,0.00019996,-0.00415984,0.00038114,0.00000790,0.000 23382,-0.00006053,0.00000038,0.00001885,-0.00007882,-0.00000385,0.0000 2417,-0.00000342,0.00000078,-0.00009635,0.00008141,0.00000048,0.000011 96,-0.00005751,0.00000680,-0.00030397,-0.00002173,0.00000182,-0.000044 41,0.00001773,0.00000085,-0.00000253,-0.00002152,-0.00000003,-0.000017 51,0.00000165,-0.00000008,0.00000335,-0.00000019,-0.00000950,-0.000003 46,-0.00000070,0.00000955,-0.00000294,0.00001722,-0.00000171,0.0001164 1,-0.00003363,-0.00000014,-0.00003661,0.00000208,0.,0.00000305,0.00000 492,-0.00000088,0.00000362,0.00000496,0.00000105,0.00000376,0.00008775 ,0.00000277,0.00001096,-0.00004084,-0.00000276,0.00002868,0.00000322,0 .00000017,-0.00000011,0.00000267,-0.00000070,-0.00000465,0.00000273,0. 00000136,-0.00000462,0.00000176,-0.00000036,-0.00000198,0.00070537,0.0 0000204,0.00080859,-0.01244545,-0.00297181,0.00499922,0.30966231,-0.01 027679,-0.05487977,0.00381589,-0.00056790,0.00104363,0.00085725,-0.000 16792,0.00047554,-0.00022414,0.00003570,-0.00002492,0.00002727,-0.0000 0643,-0.00008704,-0.00000538,-0.00001100,0.00001519,0.00000609,-0.0000 0197,0.00004662,-0.00001319,0.00001513,0.00005787,0.00000238,0.0000002 9,-0.00002468,-0.00001756,0.00000643,-0.00004093,-0.00000661,-0.000005 28,-0.00000528,0.00000160,0.00000243,-0.00000738,0.00000003,-0.0000001 4,0.00000148,0.00000036,0.00000191,0.00000082,-0.00000003,-0.00000251, 0.00000159,-0.00000076,0.00000245,-0.00002083,0.00001560,-0.00000390,- 0.00000166,-0.00000474,0.00000029,-0.00000016,0.00000043,0.00000212,-0 .00000034,0.00000185,-0.00000080,-0.00000023,-0.00000082,0.00000918,-0 .00000141,0.00000076,-0.00000471,0.00001814,0.00000318,0.00000041,-0.0 0000168,-0.00000010,0.00000233,-0.00000363,-0.00000087,-0.00000138,-0. 00000351,-0.00000022,0.00000085,0.00001378,0.00000084,0.00007334,0.000 03010,0.00002658,0.02435662,0.00427483,-0.01028800,0.01149790,0.047001 52,0.07871576,0.00340266,-0.08171814,0.02643870,0.00179127,-0.03314144 ,0.01003798,0.00026061,0.00365242,-0.00083637,-0.00000930,-0.00076890, 0.00028114,0.00000352,0.00014480,0.00029882,0.00001538,-0.00018593,0.0 0001138,-0.00000939,0.00042691,-0.00055171,-0.00001682,-0.00001834,-0. 00005341,-0.00000890,0.00024980,-0.00022274,-0.00001262,0.00015601,0.0 0023425,0.00000966,-0.00007070,-0.00011224,-0.00000321,-0.00003172,0.0 0000552,0.00000043,-0.00000806,0.00000926,0.00000490,0.00001243,0.0000 0947,-0.00000483,0.00001216,-0.00004480,0.00000999,-0.00046801,0.00010 813,0.00000021,0.00013289,-0.00000807,0.00000005,-0.00001257,-0.000018 62,0.00000109,-0.00001513,-0.00001861,-0.00000158,-0.00001526,-0.00023 582,-0.00000765,-0.00001676,0.00010317,0.00000570,-0.00006632,-0.00000 946,-0.00000042,0.00000210,-0.00001027,0.00000278,0.00001151,-0.000010 13,-0.00000425,0.00001135,-0.00004827,-0.00000073,-0.00002117,-0.00193 262,-0.00006704,0.00007581,-0.00739410,-0.00195474,0.00562333,-0.09596 367,-0.00466683,0.09980163,-0.11698602,-0.11073293,-0.03589288,0.00177 415,0.00079222,-0.00203511,-0.00053197,-0.00011288,-0.00110850,0.00011 735,0.00007933,0.00030308,-0.00014458,-0.00001664,-0.00015084,-0.00015 748,-0.00000142,0.00015159,0.00005081,0.00001218,-0.00020599,0.0001819 8,-0.00002595,0.00003161,0.00009686,0.00012236,-0.00014122,-0.00000206 ,0.00001550,0.00003733,-0.00011607,-0.00001843,0.00000831,0.00006843,0 .00000400,0.00002883,-0.00000477,-0.00000103,-0.00000055,-0.00000431,0 .00000943,-0.00000219,-0.00000190,-0.00000954,-0.00000002,0.00000133,- 0.00000591,0.00022422,-0.00004553,-0.00000084,-0.00005688,0.00000307,- 0.00000021,0.00000484,0.00000727,-0.00000134,0.00000535,0.00000792,0.0 0000147,0.00000631,0.00004603,0.00000901,-0.00001717,-0.00002036,-0.00 001529,0.00000891,0.00000220,0.00000116,-0.00000012,0.00000253,0.00000 139,-0.00000130,0.00000361,0.00000349,-0.00000114,0.00000392,-0.000021 33,0.00000557,0.00022961,-0.00037645,0.00009599,0.01044098,0.01537788, 0.00593359,-0.01091314,-0.02495667,-0.00878264,0.11589013,-0.11216967, -0.25303579,-0.06727412,0.00301854,0.00884138,0.00041370,0.00106990,0. 00020742,0.00144750,0.00013245,-0.00050577,-0.00000111,0.00002138,-0.0 0007841,0.00007981,0.00004145,0.00004349,-0.00002122,-0.00000453,-0.00 001251,0.00004381,-0.00004528,-0.00000059,0.00001263,-0.00001972,0.000 04262,0.00001503,-0.00002103,-0.00000635,-0.00000969,0.00005159,0.0000 0340,-0.00001468,-0.00002992,-0.00000105,-0.00001039,0.00000134,0.0000 0048,-0.00000008,0.,-0.00000615,-0.00000072,0.,0.00000692,-0.00000013, 0.00000415,-0.00000041,-0.00001888,0.00000088,0.00000386,0.00000918,0. 00000005,0.00000012,-0.00000078,-0.00000007,-0.00000090,-0.00000246,-0 .00000044,-0.00000007,-0.00000035,-0.00001716,0.00001254,0.00000140,0. 00000458,-0.00000331,0.00000055,-0.00000026,0.00000046,-0.00000007,-0. 00000066,0.00000095,0.00000016,-0.00000091,-0.00000062,0.00000054,-0.0 0000297,-0.00002079,-0.00000232,0.00001205,0.00007851,-0.00005965,-0.0 1362220,-0.01920406,-0.00662382,0.00170899,0.00212234,0.00126009,0.119 86744,0.26151228,-0.03065491,-0.05778911,-0.06492231,-0.02350962,-0.02 649958,-0.02888462,0.00526792,-0.00373975,-0.00105148,-0.00158131,0.00 109849,-0.00202424,0.00071547,0.00049553,0.00033431,0.00067862,-0.0000 4234,-0.00055439,-0.00019349,0.00001508,0.00100829,-0.00072787,0.00000 781,-0.00017248,-0.00046237,-0.00020428,0.00061261,0.00001282,-0.00005 097,-0.00001945,0.00047182,0.00002095,-0.00014875,-0.00025268,-0.00002 603,-0.00009507,0.00002057,0.00000393,0.00000041,0.00002464,-0.0000075 0,0.00001969,0.00002628,0.00001498,0.00001524,-0.00001382,0.00002314,- 0.00095780,0.00020291,-0.00001964,0.00026979,-0.00001364,-0.00000003,- 0.00002417,-0.00003635,0.00000282,-0.00002726,-0.00003382,0.00000186,- 0.00003680,-0.00046892,-0.00009626,-0.00006194,0.00020091,0.00002347,- 0.00011761,-0.00001760,-0.00000219,0.00000100,-0.00002273,0.00000091,0 .00002558,-0.00002250,-0.00000411,0.00002192,-0.00001741,0.00004314,0. 00002646,-0.00031149,-0.00021916,-0.00014133,0.00476022,0.00572365,0.0 0521337,0.00440732,0.01046916,0.00624530,0.04155102,0.07075605,0.08544 574\\-0.00000028,-0.00000301,0.00000712,0.00000346,-0.00000157,-0.0000 0402,-0.00000056,0.00000094,0.00000441,-0.00000047,0.00000099,-0.00000 062,0.00000052,-0.00000002,0.00000136,0.00000077,-0.00000129,-0.000001 40,-0.00000045,-0.00000324,0.00000235,-0.00000060,-0.00000473,-0.00000 069,0.00000039,0.00000151,0.00000061,-0.00000007,0.00000049,-0.0000001 0,0.00000067,0.00000762,0.00000043,-0.00000088,-0.00000428,-0.00000083 ,0.00000009,-0.00000046,-0.00000013,-0.00000037,0.00000052,0.00000072, 0.00000058,0.00000066,-0.00000086,-0.00000051,0.00000218,-0.00000219,0 .00000093,-0.00000108,0.00000162,-0.00000037,-0.00000006,-0.00000012,- 0.00000041,0.00000032,0.00000002,-0.00000033,0.00000005,0.00000017,-0. 00000083,0.00000183,0.00000034,0.00000074,-0.00000228,-0.00000096,-0.0 0000020,0.00000054,0.00000026,-0.00000076,0.00000058,0.00000026,0.0000 0040,0.00000053,0.00000017,0.00000025,0.00000026,-0.00000008,-0.000000 39,-0.00000058,-0.00000005,-0.00000264,0.00000563,-0.00000228,0.000004 95,0.00000237,-0.00000346,-0.00000364,-0.00000443,-0.00000202\\\@ The archive entry for this job was punched. WE THE UNWILLING LED BY THE UNQUALIFIED HAVE BEEN DOING THE UNBELIEVABLE SO LONG WITH SO LITTLE THAT WE NOW ATTEMPT THE IMPOSSIBLE WITH NOTHING. -- ANONYMOUS Job cpu time: 0 days 1 hours 15 minutes 42.7 seconds. Elapsed time: 0 days 0 hours 6 minutes 19.3 seconds. File lengths (MBytes): RWF= 225 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Sun Oct 25 19:29:06 2020.