Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/379803/Gau-2662889.inp" -scrdir="/scratch/webmo-1704971/379803/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2662891. 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 15-Apr-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=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=4,6=6,7=112,11=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; ------- C9H16O4 ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 C 1 B7 2 A6 3 D5 0 O 8 B8 1 A7 2 D6 0 O 8 B9 1 A8 2 D7 0 C 10 B10 8 A9 1 D8 0 C 11 B11 10 A10 8 D9 0 H 12 B12 11 A11 10 D10 0 H 12 B13 11 A12 10 D11 0 H 12 B14 11 A13 10 D12 0 H 11 B15 10 A14 8 D13 0 H 11 B16 10 A15 8 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 O 3 B19 4 A18 5 D17 0 C 20 B20 3 A19 4 D18 0 C 21 B21 20 A20 3 D19 0 O 3 B22 4 A21 5 D20 0 H 22 B23 23 A22 3 D21 0 H 22 B24 23 A23 3 D22 0 H 21 B25 22 A24 23 D23 0 H 21 B26 22 A25 23 D24 0 H 2 B27 1 A26 8 D25 0 H 2 B28 1 A27 8 D26 0 Variables: B1 1.52312 B2 1.52666 B3 1.52513 B4 1.0908 B5 1.0911 B6 1.0911 B7 1.51087 B8 1.20685 B9 1.35038 B10 1.44752 B11 1.51307 B12 1.09239 B13 1.09152 B14 1.09152 B15 1.09134 B16 1.09134 B17 1.09329 B18 1.09253 B19 1.44041 B20 1.42743 B21 1.52401 B22 1.42885 B23 1.09614 B24 1.08956 B25 1.09126 B26 1.09544 B27 1.09203 B28 1.09166 A1 113.68676 A2 111.83446 A3 110.37243 A4 110.12756 A5 110.28012 A6 112.90686 A7 125.81728 A8 110.85299 A9 116.20662 A10 107.67996 A11 109.65932 A12 111.06141 A13 111.05935 A14 108.60611 A15 108.61055 A16 110.86601 A17 110.96002 A18 108.83119 A19 109.19259 A20 103.46077 A21 110.77755 A22 111.00091 A23 108.2691 A24 113.4483 A25 111.54162 A26 109.93472 A27 110.05217 D1 179.99988 D2 177.39076 D3 -63.16106 D4 57.10092 D5 -179.77084 D6 -0.36798 D7 179.70049 D8 179.87856 D9 -179.97566 D10 179.98928 D11 -60.38057 D12 60.35901 D13 -58.43158 D14 58.47544 D15 -58.78855 D16 58.96825 D17 -60.23176 D18 114.98227 D19 -16.51113 D20 55.65849 D21 85.01341 D22 -155.16736 D23 148.76955 D24 -87.42959 D25 58.59539 D26 -58.36879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5231 estimate D2E/DX2 ! ! R2 R(1,8) 1.5109 estimate D2E/DX2 ! ! R3 R(1,18) 1.0933 estimate D2E/DX2 ! ! R4 R(1,19) 1.0925 estimate D2E/DX2 ! ! R5 R(2,3) 1.5267 estimate D2E/DX2 ! ! R6 R(2,28) 1.092 estimate D2E/DX2 ! ! R7 R(2,29) 1.0917 estimate D2E/DX2 ! ! R8 R(3,4) 1.5251 estimate D2E/DX2 ! ! R9 R(3,20) 1.4404 estimate D2E/DX2 ! ! R10 R(3,23) 1.4289 estimate D2E/DX2 ! ! R11 R(4,5) 1.0908 estimate D2E/DX2 ! ! R12 R(4,6) 1.0911 estimate D2E/DX2 ! ! R13 R(4,7) 1.0911 estimate D2E/DX2 ! ! R14 R(8,9) 1.2068 estimate D2E/DX2 ! ! R15 R(8,10) 1.3504 estimate D2E/DX2 ! ! R16 R(10,11) 1.4475 estimate D2E/DX2 ! ! R17 R(11,12) 1.5131 estimate D2E/DX2 ! ! R18 R(11,16) 1.0913 estimate D2E/DX2 ! ! R19 R(11,17) 1.0913 estimate D2E/DX2 ! ! R20 R(12,13) 1.0924 estimate D2E/DX2 ! ! R21 R(12,14) 1.0915 estimate D2E/DX2 ! ! R22 R(12,15) 1.0915 estimate D2E/DX2 ! ! R23 R(20,21) 1.4274 estimate D2E/DX2 ! ! R24 R(21,22) 1.524 estimate D2E/DX2 ! ! R25 R(21,26) 1.0913 estimate D2E/DX2 ! ! R26 R(21,27) 1.0954 estimate D2E/DX2 ! ! R27 R(22,23) 1.4237 estimate D2E/DX2 ! ! R28 R(22,24) 1.0961 estimate D2E/DX2 ! ! R29 R(22,25) 1.0896 estimate D2E/DX2 ! ! A1 A(2,1,8) 112.9069 estimate D2E/DX2 ! ! A2 A(2,1,18) 110.866 estimate D2E/DX2 ! ! A3 A(2,1,19) 110.96 estimate D2E/DX2 ! ! A4 A(8,1,18) 107.7245 estimate D2E/DX2 ! ! A5 A(8,1,19) 107.8874 estimate D2E/DX2 ! ! A6 A(18,1,19) 106.1986 estimate D2E/DX2 ! ! A7 A(1,2,3) 113.6868 estimate D2E/DX2 ! ! A8 A(1,2,28) 109.9347 estimate D2E/DX2 ! ! A9 A(1,2,29) 110.0522 estimate D2E/DX2 ! ! A10 A(3,2,28) 108.3338 estimate D2E/DX2 ! ! A11 A(3,2,29) 108.0879 estimate D2E/DX2 ! ! A12 A(28,2,29) 106.4705 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.8345 estimate D2E/DX2 ! ! A14 A(2,3,20) 110.5131 estimate D2E/DX2 ! ! A15 A(2,3,23) 108.9372 estimate D2E/DX2 ! ! A16 A(4,3,20) 108.8312 estimate D2E/DX2 ! ! A17 A(4,3,23) 110.7775 estimate D2E/DX2 ! ! A18 A(20,3,23) 105.7771 estimate D2E/DX2 ! ! A19 A(3,4,5) 110.3724 estimate D2E/DX2 ! ! A20 A(3,4,6) 110.1276 estimate D2E/DX2 ! ! A21 A(3,4,7) 110.2801 estimate D2E/DX2 ! ! A22 A(5,4,6) 108.2368 estimate D2E/DX2 ! ! A23 A(5,4,7) 108.8355 estimate D2E/DX2 ! ! A24 A(6,4,7) 108.9397 estimate D2E/DX2 ! ! A25 A(1,8,9) 125.8173 estimate D2E/DX2 ! ! A26 A(1,8,10) 110.853 estimate D2E/DX2 ! ! A27 A(9,8,10) 123.3297 estimate D2E/DX2 ! ! A28 A(8,10,11) 116.2066 estimate D2E/DX2 ! ! A29 A(10,11,12) 107.68 estimate D2E/DX2 ! ! A30 A(10,11,16) 108.6061 estimate D2E/DX2 ! ! A31 A(10,11,17) 108.6106 estimate D2E/DX2 ! ! A32 A(12,11,16) 112.0549 estimate D2E/DX2 ! ! A33 A(12,11,17) 112.0567 estimate D2E/DX2 ! ! A34 A(16,11,17) 107.7366 estimate D2E/DX2 ! ! A35 A(11,12,13) 109.6593 estimate D2E/DX2 ! ! A36 A(11,12,14) 111.0614 estimate D2E/DX2 ! ! A37 A(11,12,15) 111.0593 estimate D2E/DX2 ! ! A38 A(13,12,14) 108.2749 estimate D2E/DX2 ! ! A39 A(13,12,15) 108.2761 estimate D2E/DX2 ! ! A40 A(14,12,15) 108.4211 estimate D2E/DX2 ! ! A41 A(3,20,21) 109.1926 estimate D2E/DX2 ! ! A42 A(20,21,22) 103.4608 estimate D2E/DX2 ! ! A43 A(20,21,26) 108.9612 estimate D2E/DX2 ! ! A44 A(20,21,27) 110.079 estimate D2E/DX2 ! ! A45 A(22,21,26) 113.4483 estimate D2E/DX2 ! ! A46 A(22,21,27) 111.5416 estimate D2E/DX2 ! ! A47 A(26,21,27) 109.1845 estimate D2E/DX2 ! ! A48 A(21,22,23) 102.542 estimate D2E/DX2 ! ! A49 A(21,22,24) 111.7442 estimate D2E/DX2 ! ! A50 A(21,22,25) 113.9134 estimate D2E/DX2 ! ! A51 A(23,22,24) 111.0009 estimate D2E/DX2 ! ! A52 A(23,22,25) 108.2691 estimate D2E/DX2 ! ! A53 A(24,22,25) 109.1771 estimate D2E/DX2 ! ! A54 A(3,23,22) 107.1693 estimate D2E/DX2 ! ! D1 D(8,1,2,3) -179.7708 estimate D2E/DX2 ! ! D2 D(8,1,2,28) 58.5954 estimate D2E/DX2 ! ! D3 D(8,1,2,29) -58.3688 estimate D2E/DX2 ! ! D4 D(18,1,2,3) -58.7886 estimate D2E/DX2 ! ! D5 D(18,1,2,28) 179.5777 estimate D2E/DX2 ! ! D6 D(18,1,2,29) 62.6135 estimate D2E/DX2 ! ! D7 D(19,1,2,3) 58.9683 estimate D2E/DX2 ! ! D8 D(19,1,2,28) -62.6655 estimate D2E/DX2 ! ! D9 D(19,1,2,29) -179.6297 estimate D2E/DX2 ! ! D10 D(2,1,8,9) -0.368 estimate D2E/DX2 ! ! D11 D(2,1,8,10) 179.7005 estimate D2E/DX2 ! ! D12 D(18,1,8,9) -123.1198 estimate D2E/DX2 ! ! D13 D(18,1,8,10) 56.9486 estimate D2E/DX2 ! ! D14 D(19,1,8,9) 122.6188 estimate D2E/DX2 ! ! D15 D(19,1,8,10) -57.3127 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 179.9999 estimate D2E/DX2 ! ! D17 D(1,2,3,20) 58.5887 estimate D2E/DX2 ! ! D18 D(1,2,3,23) -57.2147 estimate D2E/DX2 ! ! D19 D(28,2,3,4) -57.4801 estimate D2E/DX2 ! ! D20 D(28,2,3,20) -178.8912 estimate D2E/DX2 ! ! D21 D(28,2,3,23) 65.3053 estimate D2E/DX2 ! ! D22 D(29,2,3,4) 57.5088 estimate D2E/DX2 ! ! D23 D(29,2,3,20) -63.9024 estimate D2E/DX2 ! ! D24 D(29,2,3,23) -179.7058 estimate D2E/DX2 ! ! D25 D(2,3,4,5) 177.3908 estimate D2E/DX2 ! ! D26 D(2,3,4,6) -63.1611 estimate D2E/DX2 ! ! D27 D(2,3,4,7) 57.1009 estimate D2E/DX2 ! ! D28 D(20,3,4,5) -60.2318 estimate D2E/DX2 ! ! D29 D(20,3,4,6) 59.2164 estimate D2E/DX2 ! ! D30 D(20,3,4,7) 179.4784 estimate D2E/DX2 ! ! D31 D(23,3,4,5) 55.6585 estimate D2E/DX2 ! ! D32 D(23,3,4,6) 175.1067 estimate D2E/DX2 ! ! D33 D(23,3,4,7) -64.6314 estimate D2E/DX2 ! ! D34 D(2,3,20,21) -121.8453 estimate D2E/DX2 ! ! D35 D(4,3,20,21) 114.9823 estimate D2E/DX2 ! ! D36 D(23,3,20,21) -4.0847 estimate D2E/DX2 ! ! D37 D(2,3,23,22) 143.7398 estimate D2E/DX2 ! ! D38 D(4,3,23,22) -92.8425 estimate D2E/DX2 ! ! D39 D(20,3,23,22) 24.9291 estimate D2E/DX2 ! ! D40 D(1,8,10,11) 179.8786 estimate D2E/DX2 ! ! D41 D(9,8,10,11) -0.055 estimate D2E/DX2 ! ! D42 D(8,10,11,12) -179.9757 estimate D2E/DX2 ! ! D43 D(8,10,11,16) -58.4316 estimate D2E/DX2 ! ! D44 D(8,10,11,17) 58.4754 estimate D2E/DX2 ! ! D45 D(10,11,12,13) 179.9893 estimate D2E/DX2 ! ! D46 D(10,11,12,14) -60.3806 estimate D2E/DX2 ! ! D47 D(10,11,12,15) 60.359 estimate D2E/DX2 ! ! D48 D(16,11,12,13) 60.6186 estimate D2E/DX2 ! ! D49 D(16,11,12,14) -179.7512 estimate D2E/DX2 ! ! D50 D(16,11,12,15) -59.0117 estimate D2E/DX2 ! ! D51 D(17,11,12,13) -60.6335 estimate D2E/DX2 ! ! D52 D(17,11,12,14) 58.9967 estimate D2E/DX2 ! ! D53 D(17,11,12,15) 179.7363 estimate D2E/DX2 ! ! D54 D(3,20,21,22) -16.5111 estimate D2E/DX2 ! ! D55 D(3,20,21,26) -137.5 estimate D2E/DX2 ! ! D56 D(3,20,21,27) 102.7948 estimate D2E/DX2 ! ! D57 D(20,21,22,23) 30.8652 estimate D2E/DX2 ! ! D58 D(20,21,22,24) -88.0816 estimate D2E/DX2 ! ! D59 D(20,21,22,25) 147.6053 estimate D2E/DX2 ! ! D60 D(26,21,22,23) 148.7695 estimate D2E/DX2 ! ! D61 D(26,21,22,24) 29.8228 estimate D2E/DX2 ! ! D62 D(26,21,22,25) -94.4903 estimate D2E/DX2 ! ! D63 D(27,21,22,23) -87.4296 estimate D2E/DX2 ! ! D64 D(27,21,22,24) 153.6237 estimate D2E/DX2 ! ! D65 D(27,21,22,25) 29.3105 estimate D2E/DX2 ! ! D66 D(21,22,23,3) -34.4537 estimate D2E/DX2 ! ! D67 D(24,22,23,3) 85.0134 estimate D2E/DX2 ! ! D68 D(25,22,23,3) -155.1674 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= 161 maximum allowed number of steps= 174. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.523124 3 6 0 1.398049 0.000000 2.136439 4 6 0 1.348752 0.000003 3.660770 5 1 0 2.357450 -0.046549 4.073319 6 1 0 0.874328 0.914114 4.021082 7 1 0 0.780911 -0.859326 4.020793 8 6 0 -1.391707 0.005566 -0.588081 9 8 0 -2.423182 0.003407 0.038446 10 8 0 -1.343291 0.011969 -1.937579 11 6 0 -2.618265 0.015022 -2.622965 12 6 0 -2.340418 0.021501 -4.110292 13 1 0 -3.284154 0.023755 -4.660452 14 1 0 -1.773477 0.908242 -4.399565 15 1 0 -1.773233 -0.862559 -4.407197 16 1 0 -3.181210 -0.867772 -2.315090 17 1 0 -3.181223 0.895077 -2.307381 18 1 0 0.529384 0.873722 -0.389412 19 1 0 0.525944 -0.874220 -0.390815 20 8 0 2.142741 1.151365 1.695341 21 6 0 3.335866 0.716896 1.043221 22 6 0 3.472381 -0.735542 1.484126 23 8 0 2.116695 -1.136226 1.652545 24 1 0 4.027888 -0.823823 2.424950 25 1 0 3.929526 -1.382960 0.736462 26 1 0 4.165809 1.348201 1.364943 27 1 0 3.221687 0.798410 -0.043202 28 1 0 -0.538437 -0.874062 1.895450 29 1 0 -0.534320 0.875286 1.897428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523124 0.000000 3 C 2.553216 1.526662 0.000000 4 C 3.901329 2.527581 1.525128 0.000000 5 H 4.706556 3.473217 2.161972 1.090796 0.000000 6 H 4.215348 2.799973 2.159113 1.091101 1.767838 7 H 4.185097 2.754381 2.161039 1.091103 1.774497 8 C 1.510867 2.528649 3.899458 5.055975 5.982269 9 O 2.423489 2.841846 4.359287 5.229601 6.255968 10 O 2.357708 3.712282 4.910470 6.211985 7.059023 11 C 3.706141 4.903630 6.227594 7.431203 8.342767 12 C 4.729960 6.100278 7.279989 8.602316 9.436424 13 H 5.701407 7.001631 8.253563 9.524028 10.397663 14 H 4.829731 6.248869 7.321395 8.691503 9.474490 15 H 4.828224 6.249565 7.322582 8.693842 9.468240 16 H 4.028990 5.060139 6.445056 7.548807 8.494877 17 H 4.030552 5.059062 6.443479 7.545903 8.501582 18 H 1.093288 2.168278 2.810318 4.223591 4.909653 19 H 1.092527 2.168880 2.812799 4.225709 4.895707 20 O 2.964989 2.438573 1.440408 2.412253 2.671307 21 C 3.567947 3.445613 2.337563 3.363647 3.274392 22 C 3.847217 3.549644 2.295515 3.128675 2.902017 23 O 2.915873 2.405859 1.428851 2.431814 2.665616 24 H 4.773149 4.209021 2.770917 3.063285 2.472173 25 H 4.230382 4.239409 3.206383 4.138184 3.923269 26 H 4.586358 4.381396 3.173854 3.876115 3.542709 27 H 3.319427 3.670164 2.951940 4.226672 4.290292 28 H 2.155604 1.092028 2.138232 2.727971 3.716726 29 H 2.156817 1.091663 2.134784 2.724235 3.734517 6 7 8 9 10 6 H 0.000000 7 H 1.775898 0.000000 8 C 5.215818 5.168175 0.000000 9 O 5.250176 5.183590 1.206847 0.000000 10 O 6.421631 6.385420 1.350382 2.251869 0.000000 11 C 7.559758 7.513881 2.375981 2.668577 1.447523 12 C 8.789232 8.754033 3.647777 4.149603 2.390614 13 H 9.667199 9.626453 4.490644 4.777167 3.343818 14 H 8.827129 8.975056 3.935477 4.575674 2.655134 15 H 9.011217 8.806513 3.935079 4.575595 2.654931 16 H 7.731079 7.472743 2.635830 2.621581 2.072294 17 H 7.516469 7.669565 2.636207 2.621566 2.072348 18 H 4.424147 4.745169 2.117488 3.107757 2.578052 19 H 4.773295 4.418995 2.119039 3.106740 2.582993 20 O 2.659743 3.362318 4.361100 4.991067 5.162243 21 C 3.868556 4.228263 5.051443 5.889420 5.592549 22 C 3.988407 3.700542 5.338786 6.115038 5.954623 23 O 3.370065 2.733055 4.316594 4.951218 5.116528 24 H 3.938655 3.618126 6.256058 6.927916 6.969920 25 H 5.039793 4.579826 5.656672 6.539582 6.074449 26 H 4.251747 4.835726 6.041767 6.854404 6.560667 27 H 4.694879 5.022104 4.712632 5.701161 5.004616 28 H 3.116374 2.501596 2.769430 2.787593 4.015589 29 H 2.548667 3.040952 2.769347 2.789944 4.013357 11 12 13 14 15 11 C 0.000000 12 C 1.513071 0.000000 13 H 2.143557 1.092391 0.000000 14 H 2.160513 1.091517 1.769893 0.000000 15 H 2.160489 1.091519 1.769908 1.770817 0.000000 16 H 1.091338 2.172668 2.511203 3.079119 2.521773 17 H 1.091335 2.172689 2.511322 2.521737 3.079115 18 H 3.953963 4.775667 5.788549 4.624467 4.945636 19 H 3.957183 4.780467 5.792495 4.953240 4.627924 20 O 6.527344 7.421636 8.433195 7.248707 7.525404 21 C 7.027462 7.698212 8.765670 7.467658 7.635746 22 C 7.384275 8.103040 9.164231 8.052259 7.889251 23 O 6.482686 7.376753 8.388603 7.479394 7.206033 24 H 8.387876 9.164021 10.217008 9.123042 8.962853 25 H 7.490906 8.048337 9.118262 8.009533 7.697370 26 H 7.981506 8.606353 9.672718 8.288440 8.571889 27 H 6.432256 6.934106 8.015301 6.628848 6.837580 28 H 5.052942 6.333885 7.164138 6.658013 6.422477 29 H 5.051419 6.331164 7.161877 6.417844 6.656073 16 17 18 19 20 16 H 0.000000 17 H 1.762866 0.000000 18 H 4.528746 4.177040 0.000000 19 H 4.176825 4.532850 1.747947 0.000000 20 O 6.964547 6.665737 2.650698 3.327021 0.000000 21 C 7.500780 7.330124 3.154896 3.533238 1.427435 22 C 7.663015 7.829744 3.842018 3.495157 2.317967 23 O 6.624349 6.919187 3.275521 2.602779 2.288139 24 H 8.627920 8.793228 4.800190 4.493850 2.826213 25 H 7.754995 8.063324 4.233341 3.621318 3.245744 26 H 8.510691 8.226187 4.065277 4.611991 2.059299 27 H 6.995336 6.792136 2.715517 3.191482 2.076351 28 H 4.971210 5.270480 3.068482 2.521886 3.366171 29 H 5.271583 4.968592 2.522123 3.069363 2.698836 21 22 23 24 25 21 C 0.000000 22 C 1.524011 0.000000 23 O 2.300373 1.423656 0.000000 24 H 2.182175 1.096144 2.084913 0.000000 25 H 2.203617 1.089557 2.046080 1.781376 0.000000 26 H 1.091264 2.199325 3.233258 2.420811 2.812482 27 H 1.095443 2.179125 2.799890 3.061597 2.422248 28 H 4.274068 4.034232 2.679078 4.597197 4.643805 29 H 3.966497 4.338114 3.336770 4.896836 5.135508 26 27 28 29 26 H 0.000000 27 H 1.782276 0.000000 28 H 5.229705 4.549073 0.000000 29 H 4.753777 4.228421 1.749354 0.000000 Stoichiometry C9H16O4 Framework group C1[X(C9H16O4)] Deg. of freedom 81 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 0.399121 0.010625 -0.006302 2 6 0 -0.686638 1.078607 0.014909 3 6 0 -2.104283 0.512058 0.014814 4 6 0 -3.156331 1.616027 0.036350 5 1 0 -4.158071 1.186912 -0.010682 6 1 0 -3.075353 2.193908 0.958303 7 1 0 -3.019558 2.285427 -0.814358 8 6 0 1.794362 0.590268 -0.000329 9 8 0 2.071097 1.764888 0.012609 10 8 0 2.722434 -0.390574 -0.013020 11 6 0 4.105160 0.037663 -0.011636 12 6 0 4.970584 -1.203372 -0.027587 13 1 0 6.024614 -0.916427 -0.027165 14 1 0 4.784162 -1.822911 0.851519 15 1 0 4.779522 -1.803343 -0.919184 16 1 0 4.275541 0.667341 -0.886562 17 1 0 4.279919 0.647775 0.876190 18 1 0 0.310348 -0.652171 0.858625 19 1 0 0.303980 -0.625934 -0.889113 20 8 0 -2.305652 -0.344396 1.155301 21 6 0 -2.679951 -1.646005 0.704431 22 6 0 -3.098115 -1.413584 -0.742542 23 8 0 -2.269680 -0.323421 -1.132459 24 1 0 -4.158850 -1.148639 -0.821142 25 1 0 -2.889359 -2.254530 -1.403121 26 1 0 -3.487793 -2.020987 1.335015 27 1 0 -1.824966 -2.327545 0.771510 28 1 0 -0.579339 1.735881 -0.850539 29 1 0 -0.573847 1.709545 0.898608 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7297439 0.3283571 0.2978823 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 851.1855930489 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 447 RedAO= T EigKep= 2.58D-06 NBF= 447 NBsUse= 447 1.00D-06 EigRej= -1.00D+00 NBFU= 447 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -653.703636281 A.U. after 14 cycles NFock= 14 Conv=0.32D-08 -V/T= 2.0040 ********************************************************************** 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.16525 -19.13844 -19.13289 -19.10910 -10.29761 Alpha occ. eigenvalues -- -10.27952 -10.22921 -10.22827 -10.22732 -10.17982 Alpha occ. eigenvalues -- -10.17034 -10.17025 -10.16204 -1.10555 -1.09475 Alpha occ. eigenvalues -- -1.01969 -1.00032 -0.82038 -0.78905 -0.75998 Alpha occ. eigenvalues -- -0.71977 -0.67923 -0.64249 -0.62944 -0.58090 Alpha occ. eigenvalues -- -0.56494 -0.52644 -0.50577 -0.50123 -0.49572 Alpha occ. eigenvalues -- -0.47841 -0.47199 -0.45877 -0.43996 -0.43208 Alpha occ. eigenvalues -- -0.42233 -0.40751 -0.40412 -0.39965 -0.39584 Alpha occ. eigenvalues -- -0.37549 -0.36809 -0.36606 -0.35448 -0.35109 Alpha occ. eigenvalues -- -0.34896 -0.34473 -0.30678 -0.28229 -0.27811 Alpha occ. eigenvalues -- -0.26547 Alpha virt. eigenvalues -- 0.00042 0.00589 0.00663 0.01405 0.01964 Alpha virt. eigenvalues -- 0.02823 0.03211 0.03933 0.04222 0.04718 Alpha virt. eigenvalues -- 0.04847 0.05266 0.06388 0.06791 0.07220 Alpha virt. eigenvalues -- 0.07610 0.07865 0.08481 0.08916 0.09241 Alpha virt. eigenvalues -- 0.10126 0.10403 0.10955 0.11174 0.12472 Alpha virt. eigenvalues -- 0.13303 0.13780 0.13989 0.14241 0.14809 Alpha virt. eigenvalues -- 0.15493 0.15775 0.16177 0.16232 0.16791 Alpha virt. eigenvalues -- 0.17770 0.18273 0.18822 0.19324 0.19454 Alpha virt. eigenvalues -- 0.19720 0.20295 0.20409 0.20800 0.20992 Alpha virt. eigenvalues -- 0.21737 0.22442 0.23107 0.23552 0.24124 Alpha virt. eigenvalues -- 0.24161 0.24628 0.25008 0.25687 0.26235 Alpha virt. eigenvalues -- 0.26560 0.27051 0.28060 0.28200 0.28573 Alpha virt. eigenvalues -- 0.29301 0.29785 0.30420 0.30979 0.31413 Alpha virt. eigenvalues -- 0.32321 0.32583 0.33017 0.33292 0.34117 Alpha virt. eigenvalues -- 0.34370 0.34764 0.35504 0.36549 0.37786 Alpha virt. eigenvalues -- 0.38267 0.39108 0.39522 0.39912 0.40435 Alpha virt. eigenvalues -- 0.41666 0.44352 0.45138 0.45448 0.46416 Alpha virt. eigenvalues -- 0.46810 0.49028 0.49281 0.50385 0.51006 Alpha virt. eigenvalues -- 0.51171 0.51333 0.53484 0.54020 0.54603 Alpha virt. eigenvalues -- 0.54937 0.56067 0.56609 0.56852 0.59008 Alpha virt. eigenvalues -- 0.59551 0.60362 0.61001 0.61257 0.62109 Alpha virt. eigenvalues -- 0.62516 0.62803 0.63920 0.64941 0.65286 Alpha virt. eigenvalues -- 0.65684 0.66333 0.67009 0.67687 0.68347 Alpha virt. eigenvalues -- 0.69798 0.70961 0.71969 0.72302 0.73104 Alpha virt. eigenvalues -- 0.73468 0.74053 0.74768 0.76543 0.77353 Alpha virt. eigenvalues -- 0.78612 0.79921 0.80440 0.81404 0.82041 Alpha virt. eigenvalues -- 0.84577 0.85061 0.88087 0.90331 0.91027 Alpha virt. eigenvalues -- 0.92010 0.92251 0.92676 0.93987 0.95156 Alpha virt. eigenvalues -- 0.97047 0.98112 0.99711 1.01358 1.02633 Alpha virt. eigenvalues -- 1.03569 1.04191 1.06137 1.06907 1.08869 Alpha virt. eigenvalues -- 1.09495 1.10691 1.11146 1.11996 1.13243 Alpha virt. eigenvalues -- 1.14210 1.15894 1.16031 1.16464 1.17918 Alpha virt. eigenvalues -- 1.19640 1.20027 1.21028 1.21856 1.22859 Alpha virt. eigenvalues -- 1.23824 1.24391 1.24746 1.25643 1.27292 Alpha virt. eigenvalues -- 1.27879 1.29448 1.30149 1.30885 1.32594 Alpha virt. eigenvalues -- 1.33159 1.34058 1.36169 1.37211 1.39178 Alpha virt. eigenvalues -- 1.40486 1.41048 1.42678 1.45168 1.45616 Alpha virt. eigenvalues -- 1.46906 1.48808 1.49557 1.51384 1.53544 Alpha virt. eigenvalues -- 1.54470 1.56546 1.58276 1.59415 1.61304 Alpha virt. eigenvalues -- 1.62658 1.63054 1.70962 1.71338 1.71986 Alpha virt. eigenvalues -- 1.72648 1.74675 1.75254 1.76806 1.77271 Alpha virt. eigenvalues -- 1.79322 1.81073 1.81789 1.83006 1.84529 Alpha virt. eigenvalues -- 1.86038 1.86657 1.88943 1.90061 1.94385 Alpha virt. eigenvalues -- 1.95847 1.98332 2.00962 2.02475 2.07413 Alpha virt. eigenvalues -- 2.08163 2.09932 2.11736 2.13538 2.13652 Alpha virt. eigenvalues -- 2.15059 2.18260 2.20466 2.21104 2.21587 Alpha virt. eigenvalues -- 2.22592 2.23080 2.24113 2.25768 2.26299 Alpha virt. eigenvalues -- 2.27654 2.28639 2.29407 2.30793 2.31496 Alpha virt. eigenvalues -- 2.32105 2.33884 2.35297 2.35804 2.37671 Alpha virt. eigenvalues -- 2.38924 2.40240 2.40487 2.40772 2.43269 Alpha virt. eigenvalues -- 2.45397 2.46977 2.47412 2.48864 2.49423 Alpha virt. eigenvalues -- 2.51394 2.52641 2.55965 2.56564 2.59970 Alpha virt. eigenvalues -- 2.61816 2.66128 2.67696 2.68963 2.69669 Alpha virt. eigenvalues -- 2.71780 2.73540 2.75928 2.76962 2.79241 Alpha virt. eigenvalues -- 2.80604 2.81279 2.85867 2.87701 2.89057 Alpha virt. eigenvalues -- 2.92070 2.93002 2.94971 2.95948 2.98103 Alpha virt. eigenvalues -- 3.01070 3.11004 3.12909 3.18597 3.19021 Alpha virt. eigenvalues -- 3.21755 3.23927 3.25433 3.26831 3.28568 Alpha virt. eigenvalues -- 3.30417 3.31785 3.32059 3.33523 3.34982 Alpha virt. eigenvalues -- 3.36888 3.37032 3.37526 3.38998 3.40251 Alpha virt. eigenvalues -- 3.40881 3.41592 3.42458 3.46842 3.48644 Alpha virt. eigenvalues -- 3.49747 3.50380 3.50851 3.53673 3.54517 Alpha virt. eigenvalues -- 3.55047 3.56351 3.57067 3.58203 3.59280 Alpha virt. eigenvalues -- 3.60664 3.61934 3.64173 3.64493 3.65726 Alpha virt. eigenvalues -- 3.66598 3.67882 3.70276 3.73293 3.74678 Alpha virt. eigenvalues -- 3.76600 3.78346 3.82058 3.88281 3.92809 Alpha virt. eigenvalues -- 3.93095 3.98295 4.02208 4.03075 4.09898 Alpha virt. eigenvalues -- 4.14865 4.18300 4.20332 4.22118 4.22742 Alpha virt. eigenvalues -- 4.23076 4.24642 4.25223 4.28605 4.30870 Alpha virt. eigenvalues -- 4.32132 4.37510 4.48975 4.50201 4.52930 Alpha virt. eigenvalues -- 4.61884 5.02228 5.09329 5.17764 5.23422 Alpha virt. eigenvalues -- 5.32918 5.42389 5.43906 5.52348 5.54735 Alpha virt. eigenvalues -- 5.78362 5.81695 6.10736 6.79321 6.90743 Alpha virt. eigenvalues -- 6.95339 6.98696 7.01551 7.04184 7.08581 Alpha virt. eigenvalues -- 7.11709 7.12700 7.13895 7.15700 7.19063 Alpha virt. eigenvalues -- 7.23230 7.24238 7.26899 7.36652 7.45903 Alpha virt. eigenvalues -- 7.50943 7.52122 7.55362 23.83360 23.91616 Alpha virt. eigenvalues -- 23.91896 23.97960 24.00149 24.01989 24.07829 Alpha virt. eigenvalues -- 24.12809 24.18361 50.00995 50.02058 50.03139 Alpha virt. eigenvalues -- 50.10572 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.316598 -1.492470 0.726461 -0.723397 -0.008339 0.010072 2 C -1.492470 9.217820 -1.576433 -0.296515 0.069114 -0.044260 3 C 0.726461 -1.576433 8.347739 -1.198868 -0.118689 0.050344 4 C -0.723397 -0.296515 -1.198868 7.489634 0.446271 0.355937 5 H -0.008339 0.069114 -0.118689 0.446271 0.563744 -0.023893 6 H 0.010072 -0.044260 0.050344 0.355937 -0.023893 0.537989 7 H -0.000703 0.009483 -0.046858 0.400371 -0.025304 -0.030917 8 C -2.530352 0.033480 -0.441081 0.176127 0.002045 -0.004487 9 O 0.246185 -0.100464 0.047416 0.004130 -0.000007 0.000013 10 O -0.017338 0.028111 -0.000083 0.000259 -0.000001 -0.000001 11 C -0.190600 -0.068603 0.001936 0.006024 0.000013 -0.000036 12 C -0.116575 0.005115 0.001839 0.001083 0.000000 -0.000001 13 H 0.001903 0.000132 0.000001 0.000000 0.000000 -0.000000 14 H 0.001088 -0.000515 -0.000056 -0.000006 -0.000000 0.000000 15 H -0.000155 -0.000436 -0.000130 -0.000007 -0.000000 0.000000 16 H 0.004025 -0.001951 -0.000372 -0.000054 -0.000000 -0.000000 17 H -0.000278 -0.001896 -0.000638 -0.000037 -0.000000 0.000000 18 H 0.442887 -0.085649 0.011652 -0.003158 0.000006 0.000034 19 H 0.450058 -0.076432 0.016836 0.001194 0.000007 -0.000016 20 O 0.041129 -0.160540 0.400094 -0.103683 -0.007440 -0.002696 21 C -0.038242 0.178927 -0.324641 -0.016893 -0.010790 0.000011 22 C 0.159696 -0.205910 -0.106901 -0.105673 0.000858 0.003125 23 O -0.088761 -0.163554 0.458454 -0.122828 -0.006654 0.010077 24 H -0.008716 0.014875 -0.034766 0.056611 0.000640 -0.000456 25 H 0.002794 0.016795 -0.005521 -0.011320 -0.000017 0.000056 26 H 0.011885 -0.035491 -0.010204 0.013044 0.000058 -0.000126 27 H -0.020097 0.084557 -0.020743 -0.025853 -0.000033 0.000052 28 H -0.092895 0.420607 -0.049311 0.000445 0.000002 0.000158 29 H -0.090575 0.457823 -0.071025 -0.008716 0.000033 0.000575 7 8 9 10 11 12 1 C -0.000703 -2.530352 0.246185 -0.017338 -0.190600 -0.116575 2 C 0.009483 0.033480 -0.100464 0.028111 -0.068603 0.005115 3 C -0.046858 -0.441081 0.047416 -0.000083 0.001936 0.001839 4 C 0.400371 0.176127 0.004130 0.000259 0.006024 0.001083 5 H -0.025304 0.002045 -0.000007 -0.000001 0.000013 0.000000 6 H -0.030917 -0.004487 0.000013 -0.000001 -0.000036 -0.000001 7 H 0.550963 0.002390 -0.000011 0.000003 0.000023 0.000002 8 C 0.002390 8.023467 0.217335 0.064419 -0.075671 0.157641 9 O -0.000011 0.217335 8.185874 -0.067829 -0.079846 0.003380 10 O 0.000003 0.064419 -0.067829 8.388502 0.156517 -0.067579 11 C 0.000023 -0.075671 -0.079846 0.156517 5.248781 0.068949 12 C 0.000002 0.157641 0.003380 -0.067579 0.068949 5.263809 13 H 0.000000 0.005875 0.000465 0.011345 -0.054045 0.412409 14 H -0.000000 -0.005295 -0.000179 -0.000804 -0.031238 0.415211 15 H 0.000000 -0.004794 -0.000188 -0.000793 -0.031253 0.415985 16 H -0.000000 -0.009785 -0.000443 -0.038158 0.437674 -0.038893 17 H 0.000000 -0.008429 -0.000456 -0.038176 0.439024 -0.037175 18 H -0.000025 -0.022073 -0.002870 0.004031 0.001784 -0.000239 19 H 0.000043 -0.042841 -0.002846 0.004054 0.001579 -0.000433 20 O 0.010090 -0.021790 0.000189 -0.000021 -0.001060 -0.000081 21 C 0.001626 0.015946 -0.000744 -0.001111 -0.000372 -0.000228 22 C 0.000330 -0.010412 0.000085 0.000318 -0.002030 0.000198 23 O -0.006744 0.074441 -0.000366 -0.000014 0.001194 0.000161 24 H 0.000646 0.005435 -0.000004 0.000001 0.000027 0.000003 25 H -0.000077 -0.002620 0.000000 0.000002 -0.000003 -0.000010 26 H -0.000057 0.001677 0.000000 0.000004 0.000009 0.000003 27 H 0.000113 0.005685 -0.000025 -0.000013 0.000156 -0.000015 28 H 0.000581 0.051326 0.001389 0.000162 0.001579 -0.000081 29 H 0.000416 0.043152 0.001335 0.000178 0.001739 -0.000127 13 14 15 16 17 18 1 C 0.001903 0.001088 -0.000155 0.004025 -0.000278 0.442887 2 C 0.000132 -0.000515 -0.000436 -0.001951 -0.001896 -0.085649 3 C 0.000001 -0.000056 -0.000130 -0.000372 -0.000638 0.011652 4 C 0.000000 -0.000006 -0.000007 -0.000054 -0.000037 -0.003158 5 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000006 6 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000034 7 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000025 8 C 0.005875 -0.005295 -0.004794 -0.009785 -0.008429 -0.022073 9 O 0.000465 -0.000179 -0.000188 -0.000443 -0.000456 -0.002870 10 O 0.011345 -0.000804 -0.000793 -0.038158 -0.038176 0.004031 11 C -0.054045 -0.031238 -0.031253 0.437674 0.439024 0.001784 12 C 0.412409 0.415211 0.415985 -0.038893 -0.037175 -0.000239 13 H 0.555992 -0.027348 -0.027336 -0.003295 -0.003284 0.000001 14 H -0.027348 0.558879 -0.032131 0.006937 -0.007462 -0.000038 15 H -0.027336 -0.032131 0.558877 -0.007466 0.006934 0.000012 16 H -0.003295 0.006937 -0.007466 0.567224 -0.043325 -0.000032 17 H -0.003284 -0.007462 0.006934 -0.043325 0.567221 0.000151 18 H 0.000001 -0.000038 0.000012 -0.000032 0.000151 0.545307 19 H 0.000001 0.000012 -0.000034 0.000149 -0.000031 -0.035946 20 O -0.000000 0.000001 -0.000000 -0.000001 0.000002 0.002206 21 C 0.000000 0.000012 -0.000001 -0.000010 0.000029 -0.002251 22 C 0.000000 -0.000001 0.000004 0.000030 -0.000014 -0.000270 23 O -0.000000 -0.000000 0.000001 0.000003 -0.000001 -0.000438 24 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000026 25 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000053 26 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000011 27 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000866 28 H -0.000000 -0.000000 0.000000 -0.000015 0.000014 0.007400 29 H -0.000000 0.000000 -0.000000 0.000014 -0.000014 -0.005573 19 20 21 22 23 24 1 C 0.450058 0.041129 -0.038242 0.159696 -0.088761 -0.008716 2 C -0.076432 -0.160540 0.178927 -0.205910 -0.163554 0.014875 3 C 0.016836 0.400094 -0.324641 -0.106901 0.458454 -0.034766 4 C 0.001194 -0.103683 -0.016893 -0.105673 -0.122828 0.056611 5 H 0.000007 -0.007440 -0.010790 0.000858 -0.006654 0.000640 6 H -0.000016 -0.002696 0.000011 0.003125 0.010077 -0.000456 7 H 0.000043 0.010090 0.001626 0.000330 -0.006744 0.000646 8 C -0.042841 -0.021790 0.015946 -0.010412 0.074441 0.005435 9 O -0.002846 0.000189 -0.000744 0.000085 -0.000366 -0.000004 10 O 0.004054 -0.000021 -0.001111 0.000318 -0.000014 0.000001 11 C 0.001579 -0.001060 -0.000372 -0.002030 0.001194 0.000027 12 C -0.000433 -0.000081 -0.000228 0.000198 0.000161 0.000003 13 H 0.000001 -0.000000 0.000000 0.000000 -0.000000 0.000000 14 H 0.000012 0.000001 0.000012 -0.000001 -0.000000 -0.000000 15 H -0.000034 -0.000000 -0.000001 0.000004 0.000001 -0.000000 16 H 0.000149 -0.000001 -0.000010 0.000030 0.000003 -0.000000 17 H -0.000031 0.000002 0.000029 -0.000014 -0.000001 0.000000 18 H -0.035946 0.002206 -0.002251 -0.000270 -0.000438 0.000026 19 H 0.538709 -0.001298 0.002405 -0.002521 -0.001957 -0.000031 20 O -0.001298 8.137467 0.241632 -0.070474 -0.025065 -0.008864 21 C 0.002405 0.241632 5.119899 0.060423 -0.075224 -0.061331 22 C -0.002521 -0.070474 0.060423 5.239973 0.239584 0.420205 23 O -0.001957 -0.025065 -0.075224 0.239584 8.110210 -0.061532 24 H -0.000031 -0.008864 -0.061331 0.420205 -0.061532 0.619534 25 H 0.000266 0.008259 -0.025267 0.412717 -0.040637 -0.049444 26 H -0.000045 -0.037867 0.412750 -0.015836 0.009612 -0.008346 27 H -0.000060 -0.071726 0.445633 -0.068198 -0.008904 0.006717 28 H -0.005486 0.008554 -0.002529 0.004375 -0.005111 0.000009 29 H 0.007309 -0.005961 0.004505 -0.000890 0.008275 0.000048 25 26 27 28 29 1 C 0.002794 0.011885 -0.020097 -0.092895 -0.090575 2 C 0.016795 -0.035491 0.084557 0.420607 0.457823 3 C -0.005521 -0.010204 -0.020743 -0.049311 -0.071025 4 C -0.011320 0.013044 -0.025853 0.000445 -0.008716 5 H -0.000017 0.000058 -0.000033 0.000002 0.000033 6 H 0.000056 -0.000126 0.000052 0.000158 0.000575 7 H -0.000077 -0.000057 0.000113 0.000581 0.000416 8 C -0.002620 0.001677 0.005685 0.051326 0.043152 9 O 0.000000 0.000000 -0.000025 0.001389 0.001335 10 O 0.000002 0.000004 -0.000013 0.000162 0.000178 11 C -0.000003 0.000009 0.000156 0.001579 0.001739 12 C -0.000010 0.000003 -0.000015 -0.000081 -0.000127 13 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 14 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 15 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 16 H -0.000000 0.000000 -0.000000 -0.000015 0.000014 17 H 0.000000 -0.000000 0.000000 0.000014 -0.000014 18 H -0.000053 0.000011 0.000866 0.007400 -0.005573 19 H 0.000266 -0.000045 -0.000060 -0.005486 0.007309 20 O 0.008259 -0.037867 -0.071726 0.008554 -0.005961 21 C -0.025267 0.412750 0.445633 -0.002529 0.004505 22 C 0.412717 -0.015836 -0.068198 0.004375 -0.000890 23 O -0.040637 0.009612 -0.008904 -0.005111 0.008275 24 H -0.049444 -0.008346 0.006717 0.000009 0.000048 25 H 0.583894 0.004308 -0.007103 -0.000033 0.000019 26 H 0.004308 0.602636 -0.056049 0.000061 -0.000026 27 H -0.007103 -0.056049 0.628258 -0.000084 0.000010 28 H -0.000033 0.000061 -0.000084 0.558178 -0.035942 29 H 0.000019 -0.000026 0.000010 -0.035942 0.556539 Mulliken charges: 1 1 C 0.004713 2 C -0.225717 3 C -0.056451 4 C -0.334122 5 H 0.118374 6 H 0.138445 7 H 0.133616 8 C 0.299189 9 O -0.451519 10 O -0.425985 11 C 0.167749 12 C -0.484351 13 H 0.127184 14 H 0.122933 15 H 0.122910 16 H 0.127745 17 H 0.127843 18 H 0.142243 19 H 0.147356 20 O -0.331056 21 C 0.075835 22 C 0.047208 23 O -0.304222 24 H 0.108712 25 H 0.112995 26 H 0.107987 27 H 0.106856 28 H 0.136649 29 H 0.136880 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.294312 2 C 0.047812 3 C -0.056451 4 C 0.056314 8 C 0.299189 9 O -0.451519 10 O -0.425985 11 C 0.423337 12 C -0.111324 20 O -0.331056 21 C 0.290678 22 C 0.268915 23 O -0.304222 Electronic spatial extent (au): = 3765.5807 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5577 Y= -2.5467 Z= -0.1716 Tot= 2.6127 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.9378 YY= -80.2999 ZZ= -82.2228 XY= -0.9483 XZ= 0.5912 YZ= 0.1339 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.2157 YY= -4.1464 ZZ= -6.0693 XY= -0.9483 XZ= 0.5912 YZ= 0.1339 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 30.6042 YYY= -17.6912 ZZZ= -0.5989 XYY= -27.5418 XXY= -21.6227 XXZ= -2.4867 XZZ= 12.1462 YZZ= -0.0807 YYZ= -0.4843 XYZ= -0.7050 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3627.3894 YYYY= -730.7918 ZZZZ= -266.7973 XXXY= 48.1636 XXXZ= 5.7779 YYYX= 6.4256 YYYZ= 1.8670 ZZZX= 0.2085 ZZZY= 2.0281 XXYY= -787.0066 XXZZ= -725.2523 YYZZ= -148.4397 XXYZ= -0.2245 YYXZ= 0.1366 ZZXY= 9.8301 N-N= 8.511855930489D+02 E-N=-3.231180849863D+03 KE= 6.511122366771D+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 0.000000598 0.000515914 0.000001935 2 6 -0.000007403 -0.000542756 -0.000014587 3 6 -0.000010966 -0.000486396 0.000008476 4 6 -0.000001395 0.000517563 0.000009929 5 1 0.000003622 -0.000004873 -0.000008280 6 1 -0.000000010 -0.000002645 -0.000004003 7 1 0.000000445 0.000001323 -0.000003526 8 6 0.000001912 -0.000000955 -0.000000705 9 8 -0.000000096 -0.000000455 0.000004372 10 8 -0.000000464 0.000001814 -0.000003466 11 6 0.000000651 0.000000713 -0.000005128 12 6 -0.000001702 0.000000491 0.000003854 13 1 -0.000000420 0.000000655 -0.000000256 14 1 0.000000529 0.000000590 -0.000001196 15 1 -0.000000546 0.000001094 -0.000001402 16 1 0.000000587 0.000000504 0.000002020 17 1 0.000001414 0.000000191 0.000002271 18 1 -0.000005699 0.000001582 -0.000006265 19 1 -0.000007324 -0.000001448 0.000010091 20 8 0.000003045 0.000004696 -0.000008833 21 6 0.000004527 -0.000000877 0.000005747 22 6 0.000003895 -0.000005564 0.000000455 23 8 0.000027964 -0.000001417 -0.000005266 24 1 -0.000005135 0.000005066 0.000013653 25 1 -0.000004608 0.000003244 -0.000003778 26 1 -0.000000798 -0.000001734 0.000001414 27 1 -0.000003231 -0.000003369 0.000002682 28 1 0.000000392 -0.000001634 0.000001024 29 1 0.000000215 -0.000001316 -0.000001231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542756 RMS 0.000110775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000452648 RMS 0.000064804 Search for a local minimum. Step number 1 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00413 0.00434 0.00460 0.00593 0.00622 Eigenvalues --- 0.00869 0.01035 0.01063 0.01391 0.02348 Eigenvalues --- 0.03496 0.04077 0.04675 0.04857 0.05011 Eigenvalues --- 0.05109 0.05315 0.05360 0.05657 0.05666 Eigenvalues --- 0.05672 0.05683 0.05724 0.05830 0.06038 Eigenvalues --- 0.07946 0.08545 0.09086 0.09567 0.10349 Eigenvalues --- 0.10987 0.11091 0.11281 0.11986 0.12344 Eigenvalues --- 0.12899 0.13602 0.14781 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.19473 Eigenvalues --- 0.21920 0.21927 0.21930 0.22041 0.25000 Eigenvalues --- 0.25000 0.25000 0.28396 0.29734 0.29878 Eigenvalues --- 0.30068 0.31044 0.31263 0.34112 0.34191 Eigenvalues --- 0.34435 0.34522 0.34538 0.34579 0.34621 Eigenvalues --- 0.34638 0.34638 0.34658 0.34659 0.34667 Eigenvalues --- 0.34686 0.34686 0.34721 0.34864 0.36922 Eigenvalues --- 0.37730 0.38571 0.40602 0.41338 0.54940 Eigenvalues --- 1.01456 RFO step: Lambda=-5.92875295D-05 EMin= 4.13266439D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02591010 RMS(Int)= 0.00021242 Iteration 2 RMS(Cart)= 0.00044441 RMS(Int)= 0.00000120 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87829 -0.00001 0.00000 -0.00002 -0.00002 2.87826 R2 2.85512 -0.00000 0.00000 -0.00000 -0.00000 2.85512 R3 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R4 2.06458 -0.00001 0.00000 -0.00002 -0.00002 2.06456 R5 2.88497 0.00002 0.00000 0.00007 0.00007 2.88504 R6 2.06363 0.00000 0.00000 0.00000 0.00000 2.06364 R7 2.06294 -0.00000 0.00000 -0.00000 -0.00000 2.06294 R8 2.88208 -0.00001 0.00000 -0.00002 -0.00002 2.88205 R9 2.72198 0.00001 0.00000 0.00001 0.00001 2.72199 R10 2.70014 0.00001 0.00000 0.00003 0.00003 2.70016 R11 2.06131 0.00000 0.00000 0.00000 0.00000 2.06131 R12 2.06188 -0.00000 0.00000 -0.00001 -0.00001 2.06187 R13 2.06189 -0.00000 0.00000 -0.00001 -0.00001 2.06188 R14 2.28061 0.00000 0.00000 0.00000 0.00000 2.28061 R15 2.55185 0.00000 0.00000 0.00001 0.00001 2.55186 R16 2.73542 -0.00000 0.00000 -0.00000 -0.00000 2.73542 R17 2.85929 -0.00000 0.00000 -0.00001 -0.00001 2.85928 R18 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R19 2.06232 0.00000 0.00000 0.00000 0.00000 2.06233 R20 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R21 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R22 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R23 2.69746 -0.00000 0.00000 0.00000 0.00000 2.69746 R24 2.87996 -0.00001 0.00000 -0.00002 -0.00002 2.87995 R25 2.06219 -0.00000 0.00000 -0.00000 -0.00000 2.06219 R26 2.07009 -0.00000 0.00000 -0.00001 -0.00001 2.07008 R27 2.69032 -0.00000 0.00000 -0.00002 -0.00002 2.69030 R28 2.07141 0.00001 0.00000 0.00003 0.00003 2.07144 R29 2.05896 -0.00000 0.00000 -0.00000 -0.00000 2.05896 A1 1.97060 -0.00002 0.00000 -0.00012 -0.00012 1.97048 A2 1.93498 0.00001 0.00000 0.00001 0.00001 1.93498 A3 1.93662 0.00000 0.00000 0.00005 0.00005 1.93667 A4 1.88015 -0.00000 0.00000 -0.00012 -0.00012 1.88002 A5 1.88299 0.00001 0.00000 0.00011 0.00011 1.88310 A6 1.85352 0.00000 0.00000 0.00008 0.00008 1.85360 A7 1.98421 0.00005 0.00000 0.00024 0.00023 1.98444 A8 1.91872 0.00018 0.00000 0.00338 0.00338 1.92210 A9 1.92077 -0.00020 0.00000 -0.00349 -0.00349 1.91728 A10 1.89078 -0.00002 0.00000 0.00183 0.00182 1.89260 A11 1.88649 -0.00001 0.00000 -0.00194 -0.00194 1.88455 A12 1.85826 0.00001 0.00000 -0.00004 -0.00004 1.85822 A13 1.95188 -0.00001 0.00000 -0.00009 -0.00009 1.95179 A14 1.92882 -0.00000 0.00000 -0.00107 -0.00107 1.92775 A15 1.90131 0.00003 0.00000 0.00136 0.00135 1.90267 A16 1.89946 -0.00016 0.00000 -0.00222 -0.00222 1.89725 A17 1.93343 0.00015 0.00000 0.00206 0.00206 1.93549 A18 1.84616 -0.00000 0.00000 -0.00004 -0.00004 1.84612 A19 1.92636 -0.00001 0.00000 -0.00008 -0.00008 1.92628 A20 1.92209 -0.00000 0.00000 0.00000 0.00000 1.92209 A21 1.92475 -0.00000 0.00000 -0.00002 -0.00002 1.92473 A22 1.88909 0.00001 0.00000 0.00006 0.00006 1.88915 A23 1.89954 0.00001 0.00000 0.00001 0.00001 1.89955 A24 1.90136 0.00000 0.00000 0.00002 0.00002 1.90138 A25 2.19593 -0.00001 0.00000 -0.00005 -0.00005 2.19588 A26 1.93475 0.00002 0.00000 0.00006 0.00006 1.93481 A27 2.15251 -0.00000 0.00000 -0.00001 -0.00001 2.15250 A28 2.02819 -0.00002 0.00000 -0.00007 -0.00007 2.02812 A29 1.87937 0.00001 0.00000 0.00004 0.00004 1.87941 A30 1.89553 -0.00000 0.00000 -0.00000 -0.00000 1.89553 A31 1.89561 -0.00001 0.00000 -0.00005 -0.00005 1.89556 A32 1.95573 0.00000 0.00000 0.00004 0.00004 1.95576 A33 1.95576 -0.00000 0.00000 -0.00002 -0.00002 1.95574 A34 1.88036 -0.00000 0.00000 -0.00001 -0.00001 1.88035 A35 1.91392 -0.00000 0.00000 -0.00001 -0.00001 1.91391 A36 1.93839 0.00000 0.00000 0.00000 0.00000 1.93839 A37 1.93835 0.00000 0.00000 0.00002 0.00002 1.93837 A38 1.88975 -0.00000 0.00000 -0.00001 -0.00001 1.88974 A39 1.88977 -0.00000 0.00000 -0.00000 -0.00000 1.88977 A40 1.89230 -0.00000 0.00000 -0.00000 -0.00000 1.89230 A41 1.90577 0.00000 0.00000 -0.00002 -0.00002 1.90575 A42 1.80573 0.00000 0.00000 0.00001 0.00001 1.80574 A43 1.90173 0.00000 0.00000 0.00001 0.00001 1.90174 A44 1.92124 -0.00000 0.00000 -0.00002 -0.00002 1.92122 A45 1.98005 0.00000 0.00000 0.00001 0.00001 1.98006 A46 1.94677 -0.00001 0.00000 -0.00005 -0.00005 1.94672 A47 1.90563 0.00000 0.00000 0.00003 0.00003 1.90566 A48 1.78970 0.00001 0.00000 -0.00004 -0.00004 1.78966 A49 1.95030 -0.00001 0.00000 0.00000 0.00000 1.95031 A50 1.98816 -0.00000 0.00000 -0.00002 -0.00002 1.98815 A51 1.93733 -0.00001 0.00000 -0.00005 -0.00005 1.93728 A52 1.88965 -0.00000 0.00000 -0.00000 -0.00000 1.88965 A53 1.90550 0.00001 0.00000 0.00010 0.00010 1.90559 A54 1.87046 -0.00001 0.00000 -0.00007 -0.00007 1.87038 D1 -3.13759 0.00010 0.00000 0.00428 0.00428 -3.13331 D2 1.02268 -0.00004 0.00000 -0.00075 -0.00075 1.02193 D3 -1.01873 -0.00003 0.00000 -0.00064 -0.00063 -1.01936 D4 -1.02605 0.00009 0.00000 0.00405 0.00405 -1.02201 D5 3.13422 -0.00005 0.00000 -0.00098 -0.00099 3.13324 D6 1.09281 -0.00004 0.00000 -0.00087 -0.00087 1.09194 D7 1.02919 0.00010 0.00000 0.00418 0.00418 1.03337 D8 -1.09372 -0.00004 0.00000 -0.00085 -0.00085 -1.09457 D9 -3.13513 -0.00004 0.00000 -0.00074 -0.00073 -3.13586 D10 -0.00642 -0.00000 0.00000 -0.00029 -0.00029 -0.00671 D11 3.13637 -0.00001 0.00000 -0.00139 -0.00139 3.13497 D12 -2.14885 0.00000 0.00000 -0.00014 -0.00014 -2.14898 D13 0.99394 -0.00001 0.00000 -0.00124 -0.00124 0.99270 D14 2.14010 -0.00000 0.00000 -0.00023 -0.00023 2.13988 D15 -1.00030 -0.00001 0.00000 -0.00133 -0.00133 -1.00162 D16 3.14159 -0.00045 0.00000 -0.04279 -0.04279 3.09880 D17 1.02257 -0.00024 0.00000 -0.03915 -0.03915 0.98341 D18 -0.99859 -0.00025 0.00000 -0.03929 -0.03929 -1.03788 D19 -1.00322 -0.00021 0.00000 -0.03695 -0.03695 -1.04017 D20 -3.12224 0.00001 0.00000 -0.03332 -0.03332 3.12762 D21 1.13979 -0.00001 0.00000 -0.03346 -0.03346 1.10634 D22 1.00372 -0.00022 0.00000 -0.03706 -0.03707 0.96665 D23 -1.11531 -0.00000 0.00000 -0.03343 -0.03343 -1.14874 D24 -3.13646 -0.00001 0.00000 -0.03357 -0.03357 3.11316 D25 3.09605 0.00008 0.00000 0.00179 0.00179 3.09785 D26 -1.10237 0.00009 0.00000 0.00182 0.00182 -1.10055 D27 0.99660 0.00009 0.00000 0.00184 0.00184 0.99844 D28 -1.05124 -0.00004 0.00000 -0.00114 -0.00114 -1.05238 D29 1.03352 -0.00004 0.00000 -0.00111 -0.00111 1.03241 D30 3.13249 -0.00004 0.00000 -0.00109 -0.00109 3.13140 D31 0.97142 -0.00005 0.00000 -0.00134 -0.00134 0.97009 D32 3.05619 -0.00005 0.00000 -0.00131 -0.00131 3.05488 D33 -1.12803 -0.00005 0.00000 -0.00129 -0.00129 -1.12932 D34 -2.12660 -0.00004 0.00000 -0.00142 -0.00142 -2.12802 D35 2.00682 0.00009 0.00000 0.00087 0.00087 2.00769 D36 -0.07129 -0.00001 0.00000 -0.00039 -0.00039 -0.07168 D37 2.50873 0.00000 0.00000 -0.00017 -0.00017 2.50856 D38 -1.62041 0.00011 0.00000 0.00201 0.00201 -1.61840 D39 0.43509 -0.00001 0.00000 0.00042 0.00042 0.43551 D40 3.13947 0.00001 0.00000 0.00090 0.00090 3.14037 D41 -0.00096 0.00000 0.00000 -0.00017 -0.00017 -0.00113 D42 -3.14117 -0.00001 0.00000 -0.00030 -0.00030 -3.14147 D43 -1.01982 0.00000 0.00000 -0.00023 -0.00023 -1.02005 D44 1.02059 -0.00000 0.00000 -0.00027 -0.00027 1.02032 D45 3.14141 0.00000 0.00000 0.00008 0.00008 3.14148 D46 -1.05384 0.00000 0.00000 0.00006 0.00006 -1.05378 D47 1.05346 0.00000 0.00000 0.00007 0.00007 1.05354 D48 1.05799 -0.00000 0.00000 0.00003 0.00003 1.05802 D49 -3.13725 -0.00000 0.00000 0.00001 0.00001 -3.13724 D50 -1.02995 -0.00000 0.00000 0.00002 0.00002 -1.02992 D51 -1.05825 -0.00000 0.00000 0.00003 0.00003 -1.05822 D52 1.02969 -0.00000 0.00000 0.00002 0.00002 1.02970 D53 3.13699 -0.00000 0.00000 0.00003 0.00003 3.13702 D54 -0.28817 0.00001 0.00000 0.00021 0.00021 -0.28796 D55 -2.39983 0.00000 0.00000 0.00018 0.00018 -2.39964 D56 1.79411 0.00000 0.00000 0.00015 0.00015 1.79426 D57 0.53870 -0.00001 0.00000 0.00005 0.00005 0.53875 D58 -1.53731 -0.00000 0.00000 0.00014 0.00014 -1.53718 D59 2.57620 -0.00000 0.00000 0.00002 0.00002 2.57622 D60 2.59652 -0.00000 0.00000 0.00008 0.00008 2.59660 D61 0.52051 0.00000 0.00000 0.00016 0.00016 0.52067 D62 -1.64917 0.00000 0.00000 0.00005 0.00005 -1.64912 D63 -1.52593 -0.00000 0.00000 0.00009 0.00009 -1.52584 D64 2.68124 0.00000 0.00000 0.00017 0.00017 2.68141 D65 0.51157 0.00000 0.00000 0.00006 0.00006 0.51162 D66 -0.60133 0.00001 0.00000 -0.00028 -0.00028 -0.60161 D67 1.48376 0.00000 0.00000 -0.00033 -0.00033 1.48344 D68 -2.70818 0.00000 0.00000 -0.00024 -0.00024 -2.70842 Item Value Threshold Converged? Maximum Force 0.000453 0.000450 NO RMS Force 0.000065 0.000300 YES Maximum Displacement 0.087248 0.001800 NO RMS Displacement 0.025926 0.001200 NO Predicted change in Energy=-3.001265D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000267 -0.002424 -0.000853 2 6 0 0.000567 -0.024754 1.522095 3 6 0 1.398349 -0.005823 2.135812 4 6 0 1.348183 0.031404 3.659649 5 1 0 2.356882 -0.000379 4.073598 6 1 0 0.869360 0.951889 3.997178 7 1 0 0.784110 -0.821443 4.040400 8 6 0 -1.391538 -0.010085 -0.588673 9 8 0 -2.422623 -0.037905 0.037885 10 8 0 -1.343760 0.018616 -1.937906 11 6 0 -2.618947 0.013055 -2.622878 12 6 0 -2.341992 0.047983 -4.109973 13 1 0 -3.285935 0.044634 -4.659771 14 1 0 -1.788935 0.947945 -4.384948 15 1 0 -1.761406 -0.822281 -4.421374 16 1 0 -3.168044 -0.883196 -2.329206 17 1 0 -3.195259 0.879080 -2.292909 18 1 0 0.515586 0.885236 -0.377402 19 1 0 0.539862 -0.862379 -0.404471 20 8 0 2.137155 1.139533 1.669850 21 6 0 3.333331 0.697219 1.028683 22 6 0 3.477203 -0.744345 1.501733 23 8 0 2.123511 -1.148533 1.677546 24 1 0 4.032025 -0.808782 2.444909 25 1 0 3.938687 -1.405623 0.769016 26 1 0 4.159499 1.339980 1.337157 27 1 0 3.219881 0.754020 -0.059384 28 1 0 -0.524027 -0.911097 1.885036 29 1 0 -0.547496 0.837954 1.905611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523112 0.000000 3 C 2.553426 1.526696 0.000000 4 C 3.900936 2.527521 1.525118 0.000000 5 H 4.706888 3.473181 2.161905 1.090797 0.000000 6 H 4.201225 2.799048 2.159103 1.091095 1.767873 7 H 4.197253 2.755089 2.161014 1.091099 1.774503 8 C 1.510864 2.528539 3.899526 5.055298 5.982267 9 O 2.423459 2.841637 4.359146 5.228858 6.255562 10 O 2.357758 3.712237 4.910696 6.211228 7.059270 11 C 3.706148 4.903477 6.227692 7.430250 8.342773 12 C 4.730072 6.100250 7.280307 8.601436 9.436768 13 H 5.701478 7.001527 8.253788 9.523024 10.397844 14 H 4.829568 6.248328 7.320434 8.683150 9.467530 15 H 4.828733 6.250233 7.324434 8.700647 9.476306 16 H 4.029290 5.060586 6.446558 7.556400 8.502945 17 H 4.030131 5.058109 6.441883 7.536204 8.493064 18 H 1.093290 2.168274 2.808825 4.209516 4.897559 19 H 1.092518 2.168897 2.814911 4.239022 4.908942 20 O 2.943061 2.437705 1.440415 2.410338 2.669398 21 C 3.557915 3.445579 2.337553 3.362455 3.272859 22 C 3.859702 3.550384 2.295453 3.129076 2.902257 23 O 2.939176 2.407060 1.428865 2.433541 2.667169 24 H 4.784041 4.209387 2.770656 3.063415 2.472296 25 H 4.251215 4.240604 3.206383 4.139025 3.923912 26 H 4.570726 4.381030 3.173797 3.874254 3.540353 27 H 3.307801 3.670361 2.951986 4.225711 4.288989 28 H 2.158043 1.092030 2.139612 2.746404 3.730798 29 H 2.154272 1.091661 2.133369 2.705692 3.719997 6 7 8 9 10 6 H 0.000000 7 H 1.775906 0.000000 8 C 5.202603 5.178809 0.000000 9 O 5.243362 5.188178 1.206849 0.000000 10 O 6.402665 6.401068 1.350384 2.251864 0.000000 11 C 7.541541 7.528377 2.375933 2.668483 1.447522 12 C 8.766739 8.772513 3.647778 4.149530 2.390649 13 H 9.645328 9.644083 4.490610 4.777038 3.343841 14 H 8.793553 8.985420 3.935409 4.575468 2.655154 15 H 8.996701 8.836360 3.935234 4.575745 2.655023 16 H 7.726014 7.496346 2.635859 2.621695 2.072292 17 H 7.489434 7.670590 2.635990 2.621151 2.072311 18 H 4.389367 4.743609 2.117394 3.107688 2.577474 19 H 4.772280 4.451765 2.119114 3.106727 2.583720 20 O 2.656873 3.360903 4.344447 4.984099 5.137035 21 C 3.866260 4.227919 5.043858 5.886688 5.579994 22 C 3.988145 3.701827 5.349166 6.119628 5.971173 23 O 3.371255 2.735701 4.334441 4.958761 5.143510 24 H 3.938521 3.618660 6.265427 6.931846 6.985179 25 H 5.039808 4.581984 5.674694 6.547631 6.104108 26 H 4.248687 4.834513 6.028724 6.849161 6.538953 27 H 4.692525 5.022279 4.704167 5.698636 4.989637 28 H 3.142195 2.522867 2.771936 2.789103 4.018857 29 H 2.528856 3.013983 2.766411 2.787765 4.009736 11 12 13 14 15 11 C 0.000000 12 C 1.513068 0.000000 13 H 2.143549 1.092391 0.000000 14 H 2.160515 1.091519 1.769889 0.000000 15 H 2.160498 1.091518 1.769906 1.770815 0.000000 16 H 1.091337 2.172692 2.511235 3.079139 2.521807 17 H 1.091336 2.172673 2.511286 2.521728 3.079111 18 H 3.953247 4.774812 5.787648 4.623330 4.945100 19 H 3.958003 4.781693 5.793702 4.954267 4.629573 20 O 6.505150 7.393280 8.406713 7.218827 7.493364 21 C 7.016523 7.683526 8.752089 7.457068 7.613694 22 C 7.399265 8.122934 9.182955 8.077689 7.907736 23 O 6.506446 7.407276 8.417086 7.513739 7.238497 24 H 8.401983 9.183061 10.235104 9.144212 8.983867 25 H 7.517989 8.084827 9.152603 8.056567 7.731202 26 H 7.961780 8.579619 9.647568 8.263174 8.537750 27 H 6.419692 6.916660 7.999528 6.620903 6.806240 28 H 5.056089 6.337583 7.167709 6.660985 6.427270 29 H 5.047632 6.327047 7.157699 6.412831 6.652872 16 17 18 19 20 16 H 0.000000 17 H 1.762860 0.000000 18 H 4.528358 4.176072 0.000000 19 H 4.177751 4.533212 1.747993 0.000000 20 O 6.944711 6.648754 2.624003 3.295726 0.000000 21 C 7.486054 7.327246 3.154696 3.505673 1.427435 22 C 7.671680 7.845799 3.867538 3.503643 2.317971 23 O 6.642666 6.940104 3.308239 2.631467 2.288120 24 H 8.639369 8.805080 4.816687 4.507443 2.826160 25 H 7.770298 8.092493 4.275503 3.636509 3.245742 26 H 8.489854 8.214760 4.052728 4.580986 2.059305 27 H 6.974106 6.793990 2.726089 3.148703 2.076334 28 H 4.975081 5.272138 3.070216 2.525089 3.366494 29 H 5.269090 4.963861 2.518834 3.067566 2.711804 21 22 23 24 25 21 C 0.000000 22 C 1.524002 0.000000 23 O 2.300323 1.423643 0.000000 24 H 2.182180 1.096157 2.084875 0.000000 25 H 2.203595 1.089555 2.046066 1.781446 0.000000 26 H 1.091262 2.199324 3.233235 2.420856 2.812451 27 H 1.095439 2.179082 2.799760 3.061603 2.422186 28 H 4.266056 4.023005 2.666249 4.591464 4.626649 29 H 3.981158 4.343384 3.336528 4.896386 5.143085 26 27 28 29 26 H 0.000000 27 H 1.782290 0.000000 28 H 5.225221 4.535441 0.000000 29 H 4.767701 4.249868 1.749330 0.000000 Stoichiometry C9H16O4 Framework group C1[X(C9H16O4)] Deg. of freedom 81 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 0.399548 0.009968 -0.004256 2 6 0 -0.686308 1.078017 0.003365 3 6 0 -2.103974 0.511695 0.020858 4 6 0 -3.154637 1.615105 0.088526 5 1 0 -4.157391 1.187075 0.055148 6 1 0 -3.052708 2.173995 1.020053 7 1 0 -3.036566 2.301726 -0.751180 8 6 0 1.794644 0.589954 -0.010030 9 8 0 2.071044 1.764713 -0.015563 10 8 0 2.723010 -0.390694 -0.008330 11 6 0 4.105574 0.038015 -0.015042 12 6 0 4.971506 -1.202762 -0.012041 13 1 0 6.025414 -0.915409 -0.017083 14 1 0 4.786111 -1.808343 0.876955 15 1 0 4.779944 -1.816901 -0.893828 16 1 0 4.274892 0.653807 -0.899999 17 1 0 4.280874 0.662213 0.862831 18 1 0 0.312928 -0.639680 0.870808 19 1 0 0.302538 -0.639825 -0.877155 20 8 0 -2.281746 -0.365257 1.149640 21 6 0 -2.666930 -1.658201 0.683269 22 6 0 -3.115447 -1.399260 -0.750037 23 8 0 -2.294234 -0.302825 -1.137594 24 1 0 -4.177304 -1.132063 -0.801271 25 1 0 -2.921666 -2.228235 -1.430023 26 1 0 -3.461597 -2.044037 1.323961 27 1 0 -1.811425 -2.341405 0.719755 28 1 0 -0.583476 1.724707 -0.870561 29 1 0 -0.569013 1.719694 0.878702 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7313935 0.3282597 0.2977781 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 851.1694975769 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 447 RedAO= T EigKep= 2.58D-06 NBF= 447 NBsUse= 447 1.00D-06 EigRej= -1.00D+00 NBFU= 447 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379803/Gau-2662891.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999995 -0.003042 -0.000837 0.000039 Ang= -0.36 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -653.703663901 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0040 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 0.000026232 0.000045192 0.000016007 2 6 0.000020490 0.000117978 -0.000005284 3 6 0.000010658 -0.000103060 0.000022456 4 6 0.000016565 0.000116070 0.000003964 5 1 -0.000004939 -0.000061871 0.000008868 6 1 0.000042040 -0.000030146 -0.000061038 7 1 -0.000056440 -0.000032670 0.000051949 8 6 0.000003397 -0.000029572 -0.000013226 9 8 0.000005955 -0.000008592 0.000003603 10 8 0.000005051 -0.000024537 0.000003878 11 6 -0.000004012 0.000006265 -0.000005020 12 6 0.000000880 -0.000000509 0.000003585 13 1 -0.000000128 -0.000000405 0.000000551 14 1 0.000000209 -0.000000362 0.000000698 15 1 -0.000000037 -0.000000447 -0.000002258 16 1 -0.000000226 -0.000000955 -0.000000627 17 1 0.000000234 -0.000001478 0.000000019 18 1 -0.000007101 -0.000073677 0.000141183 19 1 0.000013834 -0.000121808 -0.000115550 20 8 0.000271139 0.000120988 0.000053020 21 6 -0.000007075 0.000018118 -0.000013871 22 6 -0.000003400 0.000013363 -0.000002745 23 8 -0.000298868 0.000109055 -0.000081442 24 1 -0.000004509 -0.000003711 -0.000002462 25 1 -0.000007191 0.000003928 0.000005213 26 1 -0.000002814 0.000004965 -0.000000834 27 1 -0.000010385 -0.000005021 -0.000012275 28 1 0.000162982 -0.000027636 -0.000046957 29 1 -0.000172544 -0.000029465 0.000048596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298868 RMS 0.000065909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000280391 RMS 0.000065589 Search for a local minimum. Step number 2 out of a maximum of 161 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 DE= -2.76D-05 DEPred=-3.00D-05 R= 9.20D-01 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 5.0454D-01 3.3208D-01 Trust test= 9.20D-01 RLast= 1.11D-01 DXMaxT set to 3.32D-01 ITU= 1 0 Eigenvalues --- 0.00339 0.00458 0.00461 0.00593 0.00623 Eigenvalues --- 0.00870 0.01036 0.01063 0.01395 0.02348 Eigenvalues --- 0.03863 0.04079 0.04675 0.04857 0.05013 Eigenvalues --- 0.05315 0.05360 0.05550 0.05657 0.05666 Eigenvalues --- 0.05672 0.05685 0.05724 0.05830 0.06038 Eigenvalues --- 0.07969 0.08547 0.09088 0.09568 0.10351 Eigenvalues --- 0.10987 0.11092 0.11281 0.11987 0.12278 Eigenvalues --- 0.12971 0.13603 0.14913 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16022 0.19494 Eigenvalues --- 0.21921 0.21930 0.21991 0.22060 0.25000 Eigenvalues --- 0.25000 0.25001 0.28395 0.29744 0.29878 Eigenvalues --- 0.30069 0.31044 0.31264 0.34112 0.34191 Eigenvalues --- 0.34448 0.34538 0.34550 0.34590 0.34636 Eigenvalues --- 0.34638 0.34638 0.34658 0.34659 0.34667 Eigenvalues --- 0.34686 0.34714 0.34721 0.34864 0.36923 Eigenvalues --- 0.37781 0.38571 0.40695 0.41362 0.54940 Eigenvalues --- 1.01456 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-6.88185442D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11668 -0.11668 Iteration 1 RMS(Cart)= 0.00391164 RMS(Int)= 0.00000787 Iteration 2 RMS(Cart)= 0.00001075 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87826 -0.00004 -0.00000 -0.00011 -0.00011 2.87815 R2 2.85512 -0.00001 -0.00000 -0.00002 -0.00002 2.85510 R3 2.06602 -0.00011 0.00000 -0.00030 -0.00030 2.06571 R4 2.06456 0.00015 -0.00000 0.00039 0.00039 2.06495 R5 2.88504 -0.00006 0.00001 -0.00019 -0.00018 2.88485 R6 2.06364 -0.00007 0.00000 -0.00019 -0.00019 2.06344 R7 2.06294 0.00008 -0.00000 0.00022 0.00022 2.06316 R8 2.88205 0.00000 -0.00000 0.00001 0.00001 2.88206 R9 2.72199 0.00021 0.00000 0.00051 0.00051 2.72250 R10 2.70016 -0.00021 0.00000 -0.00049 -0.00049 2.69967 R11 2.06131 0.00000 0.00000 0.00000 0.00000 2.06131 R12 2.06187 -0.00006 -0.00000 -0.00017 -0.00017 2.06170 R13 2.06188 0.00007 -0.00000 0.00020 0.00020 2.06207 R14 2.28061 -0.00000 0.00000 -0.00000 -0.00000 2.28061 R15 2.55186 -0.00000 0.00000 -0.00000 -0.00000 2.55186 R16 2.73542 0.00000 -0.00000 0.00001 0.00001 2.73543 R17 2.85928 -0.00000 -0.00000 -0.00001 -0.00001 2.85928 R18 2.06233 0.00000 -0.00000 0.00000 0.00000 2.06233 R19 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06232 R20 2.06432 -0.00000 0.00000 -0.00000 -0.00000 2.06432 R21 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R22 2.06267 0.00000 -0.00000 0.00000 0.00000 2.06267 R23 2.69746 -0.00004 0.00000 -0.00008 -0.00008 2.69738 R24 2.87995 -0.00001 -0.00000 0.00001 0.00000 2.87995 R25 2.06219 0.00000 -0.00000 0.00000 0.00000 2.06219 R26 2.07008 0.00001 -0.00000 0.00004 0.00003 2.07011 R27 2.69030 0.00003 -0.00000 0.00003 0.00003 2.69032 R28 2.07144 -0.00000 0.00000 -0.00001 -0.00001 2.07143 R29 2.05896 -0.00001 -0.00000 -0.00002 -0.00002 2.05894 A1 1.97048 0.00004 -0.00001 0.00014 0.00012 1.97060 A2 1.93498 -0.00011 0.00000 -0.00077 -0.00077 1.93421 A3 1.93667 0.00007 0.00001 0.00045 0.00045 1.93712 A4 1.88002 0.00008 -0.00001 0.00069 0.00067 1.88070 A5 1.88310 -0.00009 0.00001 -0.00066 -0.00065 1.88245 A6 1.85360 0.00002 0.00001 0.00017 0.00018 1.85378 A7 1.98444 -0.00013 0.00003 -0.00060 -0.00058 1.98386 A8 1.92210 0.00002 0.00039 -0.00125 -0.00086 1.92124 A9 1.91728 0.00005 -0.00041 0.00152 0.00111 1.91839 A10 1.89260 -0.00007 0.00021 -0.00195 -0.00174 1.89086 A11 1.88455 0.00015 -0.00023 0.00228 0.00205 1.88659 A12 1.85822 -0.00002 -0.00000 0.00009 0.00008 1.85831 A13 1.95179 0.00004 -0.00001 0.00023 0.00021 1.95200 A14 1.92775 0.00020 -0.00012 0.00176 0.00163 1.92938 A15 1.90267 -0.00028 0.00016 -0.00252 -0.00236 1.90031 A16 1.89725 -0.00013 -0.00026 0.00004 -0.00022 1.89703 A17 1.93549 0.00015 0.00024 0.00046 0.00070 1.93620 A18 1.84612 0.00002 -0.00000 0.00006 0.00006 1.84618 A19 1.92628 0.00002 -0.00001 0.00012 0.00011 1.92639 A20 1.92209 -0.00007 0.00000 -0.00044 -0.00044 1.92165 A21 1.92473 0.00005 -0.00000 0.00028 0.00028 1.92501 A22 1.88915 0.00003 0.00001 0.00020 0.00020 1.88935 A23 1.89955 -0.00003 0.00000 -0.00015 -0.00015 1.89940 A24 1.90138 0.00001 0.00000 -0.00001 -0.00000 1.90137 A25 2.19588 -0.00000 -0.00001 -0.00002 -0.00002 2.19585 A26 1.93481 -0.00000 0.00001 -0.00002 -0.00001 1.93480 A27 2.15250 0.00001 -0.00000 0.00003 0.00003 2.15253 A28 2.02812 0.00001 -0.00001 0.00003 0.00002 2.02814 A29 1.87941 -0.00000 0.00001 -0.00001 -0.00000 1.87941 A30 1.89553 0.00000 -0.00000 0.00000 0.00000 1.89554 A31 1.89556 0.00000 -0.00001 0.00000 -0.00000 1.89556 A32 1.95576 -0.00000 0.00000 -0.00001 -0.00001 1.95576 A33 1.95574 0.00000 -0.00000 0.00001 0.00001 1.95575 A34 1.88035 -0.00000 -0.00000 0.00000 0.00000 1.88035 A35 1.91391 -0.00000 -0.00000 -0.00001 -0.00001 1.91390 A36 1.93839 -0.00000 0.00000 -0.00000 -0.00000 1.93839 A37 1.93837 0.00000 0.00000 0.00002 0.00002 1.93839 A38 1.88974 0.00000 -0.00000 0.00000 0.00000 1.88975 A39 1.88977 -0.00000 -0.00000 -0.00001 -0.00001 1.88976 A40 1.89230 -0.00000 -0.00000 -0.00000 -0.00000 1.89230 A41 1.90575 -0.00003 -0.00000 -0.00007 -0.00008 1.90568 A42 1.80574 -0.00002 0.00000 -0.00016 -0.00016 1.80559 A43 1.90174 0.00002 0.00000 -0.00000 -0.00000 1.90174 A44 1.92122 -0.00001 -0.00000 -0.00000 -0.00000 1.92122 A45 1.98006 0.00002 0.00000 0.00005 0.00005 1.98011 A46 1.94672 -0.00001 -0.00001 0.00003 0.00003 1.94675 A47 1.90566 0.00000 0.00000 0.00007 0.00007 1.90573 A48 1.78966 0.00005 -0.00000 0.00012 0.00011 1.78977 A49 1.95031 -0.00001 0.00000 0.00002 0.00002 1.95032 A50 1.98815 -0.00001 -0.00000 -0.00001 -0.00001 1.98813 A51 1.93728 -0.00003 -0.00001 -0.00003 -0.00003 1.93724 A52 1.88965 -0.00001 -0.00000 -0.00008 -0.00008 1.88957 A53 1.90559 0.00000 0.00001 -0.00001 -0.00000 1.90559 A54 1.87038 0.00000 -0.00001 0.00009 0.00008 1.87046 D1 -3.13331 -0.00014 0.00050 -0.00297 -0.00247 -3.13578 D2 1.02193 0.00003 -0.00009 0.00093 0.00084 1.02277 D3 -1.01936 0.00001 -0.00007 0.00066 0.00059 -1.01877 D4 -1.02201 -0.00009 0.00047 -0.00254 -0.00207 -1.02408 D5 3.13324 0.00008 -0.00012 0.00136 0.00124 3.13448 D6 1.09194 0.00006 -0.00010 0.00109 0.00099 1.09293 D7 1.03337 -0.00009 0.00049 -0.00253 -0.00205 1.03133 D8 -1.09457 0.00007 -0.00010 0.00137 0.00127 -1.09330 D9 -3.13586 0.00006 -0.00009 0.00110 0.00101 -3.13485 D10 -0.00671 -0.00004 -0.00003 0.00005 0.00002 -0.00670 D11 3.13497 -0.00002 -0.00016 0.00156 0.00139 3.13637 D12 -2.14898 0.00003 -0.00002 0.00045 0.00043 -2.14855 D13 0.99270 0.00004 -0.00014 0.00196 0.00181 0.99452 D14 2.13988 0.00001 -0.00003 0.00024 0.00021 2.14009 D15 -1.00162 0.00002 -0.00015 0.00174 0.00159 -1.00003 D16 3.09880 0.00006 -0.00499 0.00264 -0.00235 3.09645 D17 0.98341 0.00005 -0.00457 0.00122 -0.00335 0.98006 D18 -1.03788 0.00008 -0.00458 0.00162 -0.00297 -1.04084 D19 -1.04017 -0.00005 -0.00431 -0.00082 -0.00513 -1.04530 D20 3.12762 -0.00006 -0.00389 -0.00224 -0.00613 3.12149 D21 1.10634 -0.00003 -0.00390 -0.00185 -0.00575 1.10059 D22 0.96665 -0.00003 -0.00432 -0.00054 -0.00487 0.96178 D23 -1.14874 -0.00004 -0.00390 -0.00197 -0.00587 -1.15461 D24 3.11316 -0.00001 -0.00392 -0.00157 -0.00549 3.10767 D25 3.09785 -0.00016 0.00021 -0.00693 -0.00672 3.09112 D26 -1.10055 -0.00016 0.00021 -0.00689 -0.00668 -1.10723 D27 0.99844 -0.00017 0.00021 -0.00700 -0.00679 0.99165 D28 -1.05238 0.00003 -0.00013 -0.00455 -0.00468 -1.05706 D29 1.03241 0.00003 -0.00013 -0.00451 -0.00464 1.02777 D30 3.13140 0.00003 -0.00013 -0.00462 -0.00475 3.12665 D31 0.97009 0.00006 -0.00016 -0.00419 -0.00434 0.96574 D32 3.05488 0.00006 -0.00015 -0.00415 -0.00430 3.05058 D33 -1.12932 0.00006 -0.00015 -0.00426 -0.00441 -1.13373 D34 -2.12802 0.00020 -0.00017 0.00283 0.00267 -2.12535 D35 2.00769 0.00010 0.00010 0.00139 0.00149 2.00918 D36 -0.07168 -0.00002 -0.00005 0.00079 0.00075 -0.07093 D37 2.50856 0.00009 -0.00002 0.00019 0.00017 2.50874 D38 -1.61840 0.00005 0.00023 -0.00094 -0.00071 -1.61911 D39 0.43551 -0.00001 0.00005 -0.00062 -0.00057 0.43494 D40 3.14037 -0.00001 0.00011 -0.00063 -0.00052 3.13985 D41 -0.00113 0.00001 -0.00002 0.00084 0.00082 -0.00031 D42 -3.14147 0.00000 -0.00003 0.00005 0.00001 -3.14146 D43 -1.02005 -0.00000 -0.00003 0.00003 0.00000 -1.02005 D44 1.02032 0.00000 -0.00003 0.00004 0.00001 1.02032 D45 3.14148 0.00000 0.00001 0.00003 0.00004 3.14152 D46 -1.05378 -0.00000 0.00001 0.00002 0.00003 -1.05375 D47 1.05354 0.00000 0.00001 0.00003 0.00004 1.05358 D48 1.05802 0.00000 0.00000 0.00003 0.00004 1.05806 D49 -3.13724 0.00000 0.00000 0.00003 0.00003 -3.13720 D50 -1.02992 0.00000 0.00000 0.00004 0.00004 -1.02988 D51 -1.05822 0.00000 0.00000 0.00003 0.00004 -1.05819 D52 1.02970 -0.00000 0.00000 0.00003 0.00003 1.02973 D53 3.13702 0.00000 0.00000 0.00004 0.00004 3.13705 D54 -0.28796 0.00003 0.00002 -0.00065 -0.00062 -0.28859 D55 -2.39964 0.00001 0.00002 -0.00062 -0.00060 -2.40024 D56 1.79426 0.00000 0.00002 -0.00070 -0.00068 1.79358 D57 0.53875 -0.00003 0.00001 0.00028 0.00028 0.53903 D58 -1.53718 -0.00002 0.00002 0.00023 0.00025 -1.53693 D59 2.57622 -0.00001 0.00000 0.00025 0.00025 2.57647 D60 2.59660 -0.00001 0.00001 0.00020 0.00021 2.59681 D61 0.52067 -0.00000 0.00002 0.00016 0.00018 0.52084 D62 -1.64912 0.00000 0.00001 0.00017 0.00018 -1.64895 D63 -1.52584 -0.00000 0.00001 0.00036 0.00037 -1.52548 D64 2.68141 0.00000 0.00002 0.00031 0.00033 2.68175 D65 0.51162 0.00001 0.00001 0.00033 0.00033 0.51196 D66 -0.60161 0.00000 -0.00003 0.00014 0.00011 -0.60150 D67 1.48344 0.00001 -0.00004 0.00022 0.00018 1.48362 D68 -2.70842 -0.00001 -0.00003 0.00013 0.00010 -2.70832 Item Value Threshold Converged? Maximum Force 0.000280 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.013392 0.001800 NO RMS Displacement 0.003913 0.001200 NO Predicted change in Energy=-3.441273D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000212 0.002044 0.000423 2 6 0 0.000126 -0.023528 1.523261 3 6 0 1.397983 -0.004192 2.136551 4 6 0 1.348555 0.033077 3.660417 5 1 0 2.357118 -0.005280 4.074141 6 1 0 0.875726 0.956608 3.997786 7 1 0 0.779055 -0.816134 4.041512 8 6 0 -1.391291 -0.009482 -0.588019 9 8 0 -2.422520 -0.042415 0.038049 10 8 0 -1.342991 0.020513 -1.937205 11 6 0 -2.617821 0.010859 -2.622808 12 6 0 -2.340267 0.048019 -4.109733 13 1 0 -3.283927 0.041713 -4.659990 14 1 0 -1.790337 0.950205 -4.383689 15 1 0 -1.756388 -0.819878 -4.421588 16 1 0 -3.163785 -0.887634 -2.330145 17 1 0 -3.197451 0.874499 -2.292407 18 1 0 0.512805 0.892305 -0.373227 19 1 0 0.542737 -0.855293 -0.405395 20 8 0 2.138795 1.140174 1.670511 21 6 0 3.332943 0.695719 1.027143 22 6 0 3.474490 -0.746316 1.499467 23 8 0 2.120246 -1.147922 1.677056 24 1 0 4.030508 -0.812267 2.441829 25 1 0 3.933557 -1.408264 0.765857 26 1 0 4.160942 1.336655 1.334504 27 1 0 3.217731 0.753159 -0.060724 28 1 0 -0.520685 -0.913185 1.883220 29 1 0 -0.551572 0.835738 1.909610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523052 0.000000 3 C 2.552811 1.526599 0.000000 4 C 3.900582 2.527628 1.525123 0.000000 5 H 4.706404 3.473145 2.161989 1.090798 0.000000 6 H 4.201978 2.801895 2.158722 1.091005 1.767931 7 H 4.195999 2.752553 2.161296 1.091203 1.774495 8 C 1.510853 2.528584 3.899149 5.055469 5.982167 9 O 2.423432 2.841729 4.359062 5.229556 6.255906 10 O 2.357740 3.712240 4.910096 6.211115 7.058878 11 C 3.706146 4.903541 6.227231 7.430447 8.342626 12 C 4.730046 6.100260 7.279650 8.601328 9.436316 13 H 5.701456 7.001561 8.253204 9.523085 10.397531 14 H 4.829649 6.248677 7.320505 8.683398 9.468327 15 H 4.828601 6.249859 7.322882 8.699828 9.474277 16 H 4.029139 5.060212 6.445276 7.556174 8.501401 17 H 4.030297 5.058682 6.442498 7.537259 8.494715 18 H 1.093129 2.167546 2.808244 4.207972 4.897574 19 H 1.092725 2.169325 2.813772 4.239030 4.907214 20 O 2.942460 2.439220 1.440684 2.410368 2.671549 21 C 3.555620 3.445449 2.337676 3.363186 3.275337 22 C 3.857173 3.548830 2.295322 3.129977 2.902860 23 O 2.937357 2.404750 1.428606 2.433924 2.666037 24 H 4.781929 4.208308 2.770625 3.064708 2.473035 25 H 4.248066 4.238283 3.206144 4.139829 3.924063 26 H 4.568658 4.381566 3.174128 3.875398 3.544035 27 H 3.304594 3.669500 2.951792 4.226017 4.291036 28 H 2.157291 1.091927 2.138162 2.747344 3.729099 29 H 2.155111 1.091776 2.134889 2.705563 3.721960 6 7 8 9 10 6 H 0.000000 7 H 1.775914 0.000000 8 C 5.205987 5.176258 0.000000 9 O 5.249380 5.184249 1.206847 0.000000 10 O 6.404927 6.399072 1.350384 2.251882 0.000000 11 C 7.545301 7.525679 2.375954 2.668547 1.447527 12 C 8.769264 8.770389 3.647784 4.149583 2.390647 13 H 9.648670 9.641570 4.490618 4.777099 3.343836 14 H 8.795285 8.983637 3.935397 4.575666 2.655132 15 H 8.998321 8.834736 3.935263 4.575647 2.655054 16 H 7.730562 7.493272 2.635886 2.621491 2.072300 17 H 7.494267 7.667423 2.636015 2.621503 2.072313 18 H 4.386525 4.741263 2.117767 3.107891 2.578765 19 H 4.773036 4.453355 2.118775 3.106471 2.582527 20 O 2.654289 3.361203 4.345592 4.986888 5.137323 21 C 3.864025 4.230184 5.042265 5.886298 5.577421 22 C 3.986868 3.705703 5.345685 6.116040 5.967149 23 O 3.371002 2.738526 4.330993 4.954313 5.140247 24 H 3.937329 3.623664 6.262615 6.929098 6.981687 25 H 5.038682 4.586003 5.669531 6.541787 6.098353 26 H 4.246192 4.837308 6.027891 6.850154 6.536788 27 H 4.690189 5.023759 4.701355 5.696940 4.985793 28 H 3.149203 2.521303 2.771580 2.789242 4.017913 29 H 2.532246 3.007367 2.767250 2.788250 4.011100 11 12 13 14 15 11 C 0.000000 12 C 1.513064 0.000000 13 H 2.143540 1.092391 0.000000 14 H 2.160509 1.091519 1.769890 0.000000 15 H 2.160510 1.091519 1.769902 1.770814 0.000000 16 H 1.091338 2.172685 2.511234 3.079132 2.521803 17 H 1.091334 2.172673 2.511267 2.521737 3.079122 18 H 3.954539 4.776433 5.789216 4.625107 4.946720 19 H 3.956799 4.780146 5.792198 4.952764 4.627854 20 O 6.506407 7.393647 8.407602 7.219937 7.491857 21 C 7.014468 7.680645 8.749525 7.455861 7.608350 22 C 7.394776 8.118220 9.178023 8.075154 7.901038 23 O 6.502375 7.403606 8.412995 7.511819 7.233904 24 H 8.398116 9.178770 10.230644 9.142004 8.977456 25 H 7.511159 8.077933 9.145181 8.052525 7.722128 26 H 7.960508 8.577063 9.645565 8.262251 8.532176 27 H 6.416303 6.912527 7.995684 6.618731 6.799518 28 H 5.055306 6.336424 7.166655 6.660209 6.425440 29 H 5.049021 6.328698 7.159322 6.415080 6.654075 16 17 18 19 20 16 H 0.000000 17 H 1.762859 0.000000 18 H 4.529352 4.177268 0.000000 19 H 4.176603 4.532328 1.748150 0.000000 20 O 6.945115 6.652129 2.623384 3.292215 0.000000 21 C 7.482371 7.327852 3.154815 3.499008 1.427393 22 C 7.665025 7.843478 3.868286 3.497936 2.317797 23 O 6.636746 6.937199 3.309086 2.628835 2.288181 24 H 8.633381 8.803497 4.817088 4.502565 2.825869 25 H 7.760706 8.087970 4.276877 3.629776 3.245629 26 H 8.486976 8.216691 4.052493 4.574199 2.059268 27 H 6.968947 6.793356 2.726471 3.140304 2.076308 28 H 4.973839 5.272262 3.069112 2.524278 3.366655 29 H 5.269648 4.965795 2.519413 3.068606 2.718074 21 22 23 24 25 21 C 0.000000 22 C 1.524005 0.000000 23 O 2.300441 1.423658 0.000000 24 H 2.182190 1.096153 2.084860 0.000000 25 H 2.203577 1.089543 2.046011 1.781431 0.000000 26 H 1.091262 2.199363 3.233404 2.420960 2.812409 27 H 1.095458 2.179116 2.799725 3.061688 2.422270 28 H 4.262850 4.017031 2.659346 4.586457 4.618862 29 H 3.985951 4.345145 3.335805 4.898432 5.143939 26 27 28 29 26 H 0.000000 27 H 1.782351 0.000000 28 H 5.223075 4.531156 0.000000 29 H 4.773830 4.254019 1.749395 0.000000 Stoichiometry C9H16O4 Framework group C1[X(C9H16O4)] Deg. of freedom 81 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 0.398741 0.010768 0.000209 2 6 0 -0.687050 1.078814 0.004601 3 6 0 -2.104327 0.511782 0.022112 4 6 0 -3.155809 1.614414 0.089841 5 1 0 -4.158243 1.186222 0.049614 6 1 0 -3.058258 2.168694 1.024480 7 1 0 -3.034164 2.305267 -0.746011 8 6 0 1.793902 0.590525 -0.009069 9 8 0 2.070430 1.765218 -0.019436 10 8 0 2.722117 -0.390263 -0.006102 11 6 0 4.104748 0.038173 -0.016578 12 6 0 4.970457 -1.202747 -0.011435 13 1 0 6.024404 -0.915597 -0.019191 14 1 0 4.786526 -1.805654 0.879680 15 1 0 4.777241 -1.819471 -0.891056 16 1 0 4.272588 0.651289 -0.903674 17 1 0 4.281733 0.664957 0.859109 18 1 0 0.311982 -0.635156 0.877811 19 1 0 0.301587 -0.642561 -0.870292 20 8 0 -2.283452 -0.366903 1.149674 21 6 0 -2.665256 -1.659901 0.680809 22 6 0 -3.111425 -1.399624 -0.752990 23 8 0 -2.291270 -0.301327 -1.137553 24 1 0 -4.173608 -1.134068 -0.805909 25 1 0 -2.914988 -2.227305 -1.433768 26 1 0 -3.460452 -2.048107 1.319412 27 1 0 -1.808494 -2.341520 0.717979 28 1 0 -0.584763 1.720987 -0.872586 29 1 0 -0.569569 1.724995 0.876738 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7305297 0.3284371 0.2979065 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 851.2330557645 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 447 RedAO= T EigKep= 2.58D-06 NBF= 447 NBsUse= 447 1.00D-06 EigRej= -1.00D+00 NBFU= 447 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379803/Gau-2662891.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000140 0.000074 -0.000108 Ang= -0.02 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) = -653.703668537 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0040 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 -0.000008658 0.000064077 -0.000020848 2 6 -0.000035117 0.000077976 0.000003432 3 6 -0.000036581 -0.000055839 -0.000012246 4 6 0.000021490 0.000041955 -0.000024834 5 1 0.000000690 -0.000036475 0.000004478 6 1 0.000012383 0.000008621 -0.000028093 7 1 -0.000014615 0.000008918 0.000016354 8 6 0.000013231 -0.000152939 -0.000007774 9 8 -0.000003212 0.000056422 -0.000000600 10 8 -0.000002324 0.000029634 -0.000000051 11 6 -0.000000278 0.000001914 -0.000000143 12 6 -0.000000148 0.000002144 0.000001017 13 1 -0.000000187 -0.000000376 -0.000000323 14 1 0.000000195 -0.000000102 0.000000065 15 1 -0.000000351 -0.000000253 -0.000000104 16 1 0.000001334 -0.000000447 0.000001085 17 1 -0.000001502 -0.000000155 -0.000001240 18 1 0.000011327 -0.000000864 0.000016662 19 1 -0.000022899 -0.000009226 -0.000000424 20 8 0.000106418 0.000045370 0.000119647 21 6 -0.000047754 -0.000016953 -0.000027552 22 6 0.000032461 -0.000028615 -0.000000452 23 8 -0.000019457 0.000054359 -0.000032904 24 1 -0.000000024 0.000005175 0.000000372 25 1 0.000004706 -0.000002749 0.000002674 26 1 -0.000007342 0.000002028 -0.000000384 27 1 0.000005585 -0.000008431 -0.000004140 28 1 0.000060295 -0.000040862 0.000027464 29 1 -0.000069665 -0.000044306 -0.000031140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152939 RMS 0.000034316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095343 RMS 0.000024293 Search for a local minimum. Step number 3 out of a maximum of 161 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= -4.64D-06 DEPred=-3.44D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 2.31D-02 DXNew= 5.5849D-01 6.9281D-02 Trust test= 1.35D+00 RLast= 2.31D-02 DXMaxT set to 3.32D-01 ITU= 1 1 0 Eigenvalues --- 0.00236 0.00455 0.00460 0.00593 0.00622 Eigenvalues --- 0.00866 0.01063 0.01138 0.01383 0.02348 Eigenvalues --- 0.03537 0.04083 0.04653 0.04861 0.05015 Eigenvalues --- 0.05315 0.05360 0.05422 0.05661 0.05666 Eigenvalues --- 0.05672 0.05682 0.05725 0.05830 0.06045 Eigenvalues --- 0.08196 0.08542 0.09125 0.09564 0.10328 Eigenvalues --- 0.10987 0.11092 0.11281 0.11501 0.12008 Eigenvalues --- 0.13168 0.13602 0.13928 0.15970 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.19535 Eigenvalues --- 0.21909 0.21930 0.21978 0.22434 0.25000 Eigenvalues --- 0.25000 0.25007 0.28382 0.29848 0.29970 Eigenvalues --- 0.30173 0.31044 0.31263 0.34112 0.34191 Eigenvalues --- 0.34454 0.34538 0.34555 0.34604 0.34638 Eigenvalues --- 0.34638 0.34658 0.34659 0.34666 0.34667 Eigenvalues --- 0.34686 0.34720 0.34862 0.35184 0.36913 Eigenvalues --- 0.37824 0.38571 0.40853 0.41538 0.54940 Eigenvalues --- 1.01457 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-3.73185175D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.17182 -1.15149 -0.02033 Iteration 1 RMS(Cart)= 0.00452695 RMS(Int)= 0.00001038 Iteration 2 RMS(Cart)= 0.00001315 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87815 0.00001 -0.00013 0.00016 0.00002 2.87817 R2 2.85510 -0.00000 -0.00003 0.00000 -0.00002 2.85508 R3 2.06571 -0.00000 -0.00036 0.00024 -0.00011 2.06560 R4 2.06495 -0.00000 0.00046 -0.00034 0.00012 2.06507 R5 2.88485 0.00006 -0.00021 0.00046 0.00025 2.88510 R6 2.06344 0.00001 -0.00023 0.00022 -0.00001 2.06344 R7 2.06316 -0.00001 0.00025 -0.00022 0.00003 2.06319 R8 2.88206 -0.00003 0.00001 -0.00018 -0.00017 2.88190 R9 2.72250 0.00004 0.00060 -0.00025 0.00034 2.72284 R10 2.69967 -0.00002 -0.00057 0.00037 -0.00021 2.69947 R11 2.06131 0.00000 0.00000 0.00001 0.00002 2.06133 R12 2.06170 -0.00001 -0.00020 0.00011 -0.00009 2.06161 R13 2.06207 0.00001 0.00023 -0.00013 0.00010 2.06217 R14 2.28061 0.00000 -0.00000 0.00000 0.00000 2.28061 R15 2.55186 0.00000 -0.00000 0.00000 0.00000 2.55186 R16 2.73543 0.00000 0.00001 -0.00001 0.00001 2.73544 R17 2.85928 -0.00000 -0.00001 0.00000 -0.00001 2.85927 R18 2.06233 -0.00000 0.00000 -0.00000 0.00000 2.06233 R19 2.06232 0.00000 -0.00000 0.00000 0.00000 2.06232 R20 2.06432 0.00000 -0.00000 0.00000 0.00000 2.06432 R21 2.06267 -0.00000 -0.00000 0.00000 -0.00000 2.06267 R22 2.06267 0.00000 0.00000 -0.00000 0.00000 2.06267 R23 2.69738 0.00001 -0.00009 0.00007 -0.00003 2.69735 R24 2.87995 -0.00000 0.00001 -0.00004 -0.00004 2.87991 R25 2.06219 -0.00000 0.00000 -0.00002 -0.00002 2.06217 R26 2.07011 0.00000 0.00004 -0.00001 0.00003 2.07014 R27 2.69032 0.00000 0.00003 -0.00003 0.00000 2.69033 R28 2.07143 0.00000 -0.00001 0.00001 -0.00000 2.07143 R29 2.05894 0.00000 -0.00003 0.00003 -0.00000 2.05894 A1 1.97060 0.00002 0.00014 0.00002 0.00016 1.97077 A2 1.93421 -0.00001 -0.00090 0.00063 -0.00027 1.93394 A3 1.93712 -0.00000 0.00053 -0.00057 -0.00004 1.93708 A4 1.88070 0.00001 0.00079 -0.00017 0.00062 1.88131 A5 1.88245 -0.00002 -0.00076 0.00009 -0.00066 1.88179 A6 1.85378 0.00001 0.00021 -0.00001 0.00021 1.85398 A7 1.98386 0.00000 -0.00067 0.00051 -0.00017 1.98369 A8 1.92124 0.00003 -0.00094 0.00059 -0.00035 1.92089 A9 1.91839 -0.00003 0.00123 -0.00087 0.00036 1.91875 A10 1.89086 -0.00007 -0.00201 -0.00008 -0.00209 1.88877 A11 1.88659 0.00008 0.00236 -0.00006 0.00230 1.88889 A12 1.85831 -0.00000 0.00010 -0.00013 -0.00002 1.85828 A13 1.95200 0.00000 0.00025 -0.00012 0.00013 1.95213 A14 1.92938 0.00010 0.00189 -0.00009 0.00180 1.93119 A15 1.90031 -0.00007 -0.00274 0.00120 -0.00153 1.89878 A16 1.89703 -0.00007 -0.00030 -0.00067 -0.00097 1.89605 A17 1.93620 0.00005 0.00087 -0.00020 0.00066 1.93686 A18 1.84618 -0.00001 0.00007 -0.00013 -0.00006 1.84612 A19 1.92639 0.00001 0.00013 -0.00001 0.00012 1.92651 A20 1.92165 -0.00004 -0.00051 -0.00009 -0.00060 1.92105 A21 1.92501 0.00003 0.00032 0.00004 0.00036 1.92537 A22 1.88935 0.00002 0.00024 0.00004 0.00028 1.88963 A23 1.89940 -0.00002 -0.00017 -0.00000 -0.00018 1.89923 A24 1.90137 0.00001 -0.00000 0.00002 0.00002 1.90139 A25 2.19585 0.00000 -0.00003 0.00003 -0.00001 2.19585 A26 1.93480 0.00000 -0.00001 0.00003 0.00002 1.93482 A27 2.15253 -0.00000 0.00004 -0.00005 -0.00002 2.15251 A28 2.02814 -0.00000 0.00002 -0.00003 -0.00001 2.02814 A29 1.87941 0.00000 -0.00000 0.00001 0.00000 1.87941 A30 1.89554 -0.00000 0.00000 -0.00003 -0.00002 1.89551 A31 1.89556 0.00000 -0.00000 0.00002 0.00002 1.89558 A32 1.95576 0.00000 -0.00001 0.00002 0.00001 1.95577 A33 1.95575 -0.00000 0.00001 -0.00002 -0.00001 1.95573 A34 1.88035 0.00000 0.00000 0.00000 0.00000 1.88035 A35 1.91390 0.00000 -0.00001 0.00001 -0.00000 1.91390 A36 1.93839 0.00000 -0.00000 0.00001 0.00000 1.93839 A37 1.93839 -0.00000 0.00002 -0.00002 0.00000 1.93839 A38 1.88975 0.00000 0.00000 0.00000 0.00001 1.88975 A39 1.88976 -0.00000 -0.00001 -0.00000 -0.00001 1.88975 A40 1.89230 0.00000 -0.00000 0.00000 -0.00000 1.89230 A41 1.90568 -0.00002 -0.00009 -0.00009 -0.00018 1.90549 A42 1.80559 0.00002 -0.00018 0.00012 -0.00006 1.80553 A43 1.90174 -0.00001 -0.00000 -0.00020 -0.00021 1.90153 A44 1.92122 -0.00000 -0.00001 0.00027 0.00026 1.92148 A45 1.98011 -0.00001 0.00006 -0.00015 -0.00009 1.98002 A46 1.94675 -0.00001 0.00003 0.00003 0.00006 1.94681 A47 1.90573 0.00000 0.00009 -0.00005 0.00004 1.90577 A48 1.78977 -0.00002 0.00013 -0.00044 -0.00031 1.78946 A49 1.95032 -0.00001 0.00002 -0.00002 -0.00000 1.95032 A50 1.98813 0.00001 -0.00002 0.00013 0.00012 1.98825 A51 1.93724 0.00000 -0.00004 0.00014 0.00010 1.93735 A52 1.88957 0.00001 -0.00009 0.00012 0.00003 1.88960 A53 1.90559 -0.00000 0.00000 0.00005 0.00005 1.90564 A54 1.87046 0.00003 0.00009 0.00025 0.00034 1.87080 D1 -3.13578 -0.00006 -0.00281 0.00067 -0.00214 -3.13792 D2 1.02277 0.00001 0.00097 -0.00002 0.00095 1.02372 D3 -1.01877 0.00002 0.00068 0.00030 0.00097 -1.01780 D4 -1.02408 -0.00004 -0.00234 0.00092 -0.00142 -1.02550 D5 3.13448 0.00003 0.00144 0.00023 0.00166 3.13614 D6 1.09293 0.00004 0.00114 0.00055 0.00169 1.09462 D7 1.03133 -0.00004 -0.00231 0.00095 -0.00136 1.02996 D8 -1.09330 0.00003 0.00147 0.00026 0.00172 -1.09158 D9 -3.13485 0.00003 0.00117 0.00058 0.00175 -3.13310 D10 -0.00670 0.00003 0.00001 0.00497 0.00498 -0.00172 D11 3.13637 -0.00001 0.00161 -0.00335 -0.00174 3.13462 D12 -2.14855 0.00003 0.00051 0.00427 0.00478 -2.14377 D13 0.99452 -0.00002 0.00210 -0.00404 -0.00194 0.99257 D14 2.14009 0.00002 0.00024 0.00432 0.00456 2.14465 D15 -1.00003 -0.00002 0.00183 -0.00400 -0.00216 -1.00220 D16 3.09645 -0.00001 -0.00363 -0.00090 -0.00453 3.09192 D17 0.98006 0.00002 -0.00472 0.00009 -0.00463 0.97543 D18 -1.04084 0.00001 -0.00428 -0.00040 -0.00468 -1.04552 D19 -1.04530 -0.00002 -0.00677 0.00014 -0.00663 -1.05193 D20 3.12149 0.00000 -0.00786 0.00113 -0.00673 3.11476 D21 1.10059 -0.00000 -0.00742 0.00064 -0.00677 1.09381 D22 0.96178 -0.00002 -0.00646 -0.00008 -0.00654 0.95524 D23 -1.15461 0.00000 -0.00756 0.00091 -0.00664 -1.16125 D24 3.10767 -0.00000 -0.00711 0.00042 -0.00669 3.10098 D25 3.09112 -0.00005 -0.00784 -0.00032 -0.00817 3.08296 D26 -1.10723 -0.00005 -0.00779 -0.00034 -0.00813 -1.11536 D27 0.99165 -0.00006 -0.00792 -0.00034 -0.00826 0.98339 D28 -1.05706 0.00002 -0.00551 -0.00097 -0.00648 -1.06354 D29 1.02777 0.00002 -0.00546 -0.00099 -0.00644 1.02133 D30 3.12665 0.00001 -0.00558 -0.00099 -0.00657 3.12008 D31 0.96574 -0.00001 -0.00512 -0.00164 -0.00676 0.95899 D32 3.05058 -0.00000 -0.00506 -0.00165 -0.00672 3.04386 D33 -1.13373 -0.00001 -0.00519 -0.00166 -0.00685 -1.14058 D34 -2.12535 0.00006 0.00310 -0.00016 0.00294 -2.12241 D35 2.00918 0.00004 0.00177 0.00050 0.00226 2.01145 D36 -0.07093 0.00002 0.00087 0.00115 0.00202 -0.06891 D37 2.50874 0.00005 0.00020 -0.00005 0.00015 2.50889 D38 -1.61911 0.00004 -0.00079 0.00048 -0.00030 -1.61941 D39 0.43494 -0.00002 -0.00066 -0.00049 -0.00115 0.43379 D40 3.13985 0.00002 -0.00059 0.00405 0.00345 -3.13988 D41 -0.00031 -0.00002 0.00095 -0.00402 -0.00307 -0.00338 D42 -3.14146 -0.00000 0.00001 -0.00001 -0.00001 -3.14147 D43 -1.02005 0.00000 0.00000 -0.00001 -0.00001 -1.02006 D44 1.02032 0.00000 0.00000 -0.00001 -0.00001 1.02031 D45 3.14152 -0.00000 0.00004 -0.00001 0.00003 3.14155 D46 -1.05375 -0.00000 0.00004 0.00000 0.00004 -1.05371 D47 1.05358 -0.00000 0.00005 -0.00000 0.00004 1.05362 D48 1.05806 0.00000 0.00004 0.00001 0.00005 1.05811 D49 -3.13720 0.00000 0.00004 0.00002 0.00006 -3.13714 D50 -1.02988 0.00000 0.00005 0.00002 0.00006 -1.02982 D51 -1.05819 0.00000 0.00004 0.00001 0.00005 -1.05814 D52 1.02973 0.00000 0.00004 0.00002 0.00006 1.02979 D53 3.13705 0.00000 0.00005 0.00002 0.00007 3.13712 D54 -0.28859 -0.00002 -0.00073 -0.00127 -0.00199 -0.29058 D55 -2.40024 -0.00002 -0.00070 -0.00105 -0.00175 -2.40199 D56 1.79358 -0.00001 -0.00080 -0.00103 -0.00183 1.79175 D57 0.53903 -0.00000 0.00033 0.00083 0.00116 0.54020 D58 -1.53693 0.00001 0.00029 0.00093 0.00123 -1.53570 D59 2.57647 0.00000 0.00029 0.00077 0.00107 2.57753 D60 2.59681 -0.00001 0.00025 0.00059 0.00084 2.59764 D61 0.52084 0.00000 0.00021 0.00069 0.00090 0.52174 D62 -1.64895 0.00000 0.00021 0.00053 0.00074 -1.64821 D63 -1.52548 -0.00001 0.00043 0.00043 0.00086 -1.52461 D64 2.68175 -0.00000 0.00039 0.00053 0.00092 2.68267 D65 0.51196 -0.00000 0.00039 0.00037 0.00076 0.51272 D66 -0.60150 0.00001 0.00012 -0.00016 -0.00004 -0.60154 D67 1.48362 -0.00000 0.00020 -0.00037 -0.00017 1.48345 D68 -2.70832 0.00000 0.00012 -0.00014 -0.00002 -2.70834 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.018877 0.001800 NO RMS Displacement 0.004527 0.001200 NO Predicted change in Energy=-1.866306D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000136 0.002416 0.001004 2 6 0 -0.000052 -0.025542 1.523811 3 6 0 1.397901 -0.003218 2.137109 4 6 0 1.348619 0.037942 3.660791 5 1 0 2.356808 -0.006669 4.074826 6 1 0 0.882294 0.965743 3.995324 7 1 0 0.772980 -0.806145 4.044188 8 6 0 -1.391098 -0.015080 -0.587898 9 8 0 -2.422451 -0.049231 0.037902 10 8 0 -1.342598 0.019468 -1.936969 11 6 0 -2.617275 0.009293 -2.622854 12 6 0 -2.339524 0.051971 -4.109591 13 1 0 -3.283067 0.045452 -4.660049 14 1 0 -1.791481 0.956236 -4.380456 15 1 0 -1.753727 -0.813635 -4.424208 16 1 0 -3.161310 -0.891361 -2.333254 17 1 0 -3.198873 0.870561 -2.289731 18 1 0 0.509024 0.895463 -0.370881 19 1 0 0.546337 -0.852074 -0.406060 20 8 0 2.139750 1.140015 1.669383 21 6 0 3.332331 0.693319 1.024696 22 6 0 3.473810 -0.747690 1.500098 23 8 0 2.119450 -1.148057 1.679600 24 1 0 4.030554 -0.811720 2.442163 25 1 0 3.931939 -1.411535 0.767615 26 1 0 4.161242 1.334389 1.329268 27 1 0 3.215337 0.748388 -0.063117 28 1 0 -0.515724 -0.918926 1.881921 29 1 0 -0.556837 0.829724 1.911779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523064 0.000000 3 C 2.552788 1.526730 0.000000 4 C 3.900476 2.527771 1.525034 0.000000 5 H 4.706380 3.473157 2.162004 1.090807 0.000000 6 H 4.202475 2.805273 2.158171 1.090957 1.768077 7 H 4.195044 2.749403 2.161520 1.091254 1.774432 8 C 1.510842 2.528722 3.899271 5.055711 5.982296 9 O 2.423418 2.841919 4.359344 5.230095 6.256187 10 O 2.357745 3.712338 4.910087 6.211111 7.058892 11 C 3.706145 4.903662 6.227282 7.430567 8.342702 12 C 4.730058 6.100357 7.279605 8.601246 9.436294 13 H 5.701463 7.001668 8.253192 9.523075 10.397545 14 H 4.828753 6.247679 7.319246 8.681311 9.467169 15 H 4.829541 6.251032 7.323961 8.701548 9.475298 16 H 4.030178 5.061635 6.446654 7.558548 8.502693 17 H 4.029243 5.057525 6.441330 7.535360 8.493686 18 H 1.093068 2.167318 2.808513 4.206500 4.898210 19 H 1.092790 2.169355 2.813081 4.239701 4.906206 20 O 2.942035 2.440997 1.440864 2.409597 2.673603 21 C 3.553705 3.445382 2.337658 3.363574 3.277945 22 C 3.856988 3.548207 2.295521 3.130854 2.902762 23 O 2.938157 2.403455 1.428497 2.434316 2.663872 24 H 4.781877 4.207995 2.770847 3.065901 2.472877 25 H 4.248062 4.237141 3.206278 4.140651 3.923306 26 H 4.566536 4.382195 3.174564 3.876548 3.548593 27 H 3.301228 3.668247 2.951098 4.225738 4.292989 28 H 2.157042 1.091923 2.136728 2.748773 3.727263 29 H 2.155393 1.091792 2.136719 2.704944 3.723929 6 7 8 9 10 6 H 0.000000 7 H 1.775929 0.000000 8 C 5.209246 5.173513 0.000000 9 O 5.254779 5.180157 1.206848 0.000000 10 O 6.406066 6.397776 1.350385 2.251870 0.000000 11 C 7.547321 7.523843 2.375953 2.668521 1.447530 12 C 8.769534 8.769729 3.647784 4.149556 2.390649 13 H 9.649490 9.640564 4.490616 4.777067 3.343839 14 H 8.792205 8.980929 3.935386 4.575039 2.655120 15 H 9.000184 8.837309 3.935285 4.576236 2.655079 16 H 7.736308 7.493842 2.635866 2.622494 2.072285 17 H 7.494458 7.661950 2.636028 2.620444 2.072331 18 H 4.382695 4.738985 2.118171 3.106943 2.578468 19 H 4.773836 4.456252 2.118320 3.107308 2.582894 20 O 2.649824 3.360848 4.347005 4.988960 5.136939 21 C 3.860250 4.232729 5.041138 5.885802 5.574988 22 C 3.984716 3.710834 5.344509 6.114880 5.966552 23 O 3.370651 2.742473 4.330027 4.952924 5.140862 24 H 3.934873 3.630193 6.261806 6.928429 6.981291 25 H 5.036853 4.591453 5.667648 6.539620 6.097810 26 H 4.242082 4.840764 6.027029 6.850332 6.533726 27 H 4.686286 5.025100 4.698672 5.694827 4.981708 28 H 3.157991 2.519698 2.771862 2.791484 4.018485 29 H 2.535894 2.998607 2.767322 2.786484 4.010835 11 12 13 14 15 11 C 0.000000 12 C 1.513061 0.000000 13 H 2.143537 1.092392 0.000000 14 H 2.160510 1.091519 1.769894 0.000000 15 H 2.160509 1.091520 1.769896 1.770814 0.000000 16 H 1.091338 2.172690 2.511258 3.079137 2.521789 17 H 1.091334 2.172662 2.511235 2.521750 3.079116 18 H 3.953533 4.775317 5.787869 4.623063 4.946768 19 H 3.957849 4.781383 5.793643 4.952898 4.630041 20 O 6.506237 7.392176 8.406350 7.217265 7.490511 21 C 7.012156 7.677380 8.746402 7.452399 7.604568 22 C 7.394124 8.118061 9.177792 8.075121 7.901195 23 O 6.502855 7.405217 8.414440 7.513169 7.236698 24 H 8.397743 9.178743 10.230601 9.141657 8.978026 25 H 7.510409 8.078381 9.145417 8.053976 7.722649 26 H 7.957603 8.572382 9.641111 8.257050 8.526626 27 H 6.412322 6.907635 7.990942 6.614443 6.793425 28 H 5.056788 6.337752 7.168374 6.660417 6.427363 29 H 5.047912 6.327699 7.157957 6.413469 6.654165 16 17 18 19 20 16 H 0.000000 17 H 1.762859 0.000000 18 H 4.529348 4.175057 0.000000 19 H 4.178788 4.532359 1.748289 0.000000 20 O 6.946138 6.651923 2.623309 3.288594 0.000000 21 C 7.480269 7.326218 3.155878 3.492430 1.427378 22 C 7.664205 7.842591 3.871753 3.494915 2.317715 23 O 6.637418 6.936495 3.312691 2.629119 2.288186 24 H 8.633299 8.802585 4.819634 4.500419 2.825172 25 H 7.758876 8.087262 4.281911 3.626681 3.245848 26 H 8.484563 8.214839 4.052390 4.567223 2.059099 27 H 6.964476 6.790790 2.727725 3.130918 2.076491 28 H 4.976704 5.272971 3.068751 2.523351 3.366891 29 H 5.269319 4.963337 2.520103 3.068846 2.725182 21 22 23 24 25 21 C 0.000000 22 C 1.523985 0.000000 23 O 2.300141 1.423659 0.000000 24 H 2.182171 1.096153 2.084932 0.000000 25 H 2.203640 1.089542 2.046034 1.781463 0.000000 26 H 1.091251 2.199273 3.233294 2.421033 2.812140 27 H 1.095471 2.179151 2.799024 3.061853 2.422581 28 H 4.259307 4.011420 2.652843 4.581922 4.611513 29 H 3.991385 4.347854 3.335871 4.901000 5.146014 26 27 28 29 26 H 0.000000 27 H 1.782378 0.000000 28 H 5.220811 4.525917 0.000000 29 H 4.780615 4.258653 1.749388 0.000000 Stoichiometry C9H16O4 Framework group C1[X(C9H16O4)] Deg. of freedom 81 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 0.398504 0.011196 0.001342 2 6 0 -0.687351 1.079201 0.004324 3 6 0 -2.104607 0.511838 0.024087 4 6 0 -3.156184 1.613946 0.096714 5 1 0 -4.158560 1.186288 0.049697 6 1 0 -3.061315 2.160563 1.036074 7 1 0 -3.031839 2.311549 -0.733180 8 6 0 1.793688 0.590760 -0.013170 9 8 0 2.070334 1.765426 -0.023525 10 8 0 2.721839 -0.390072 -0.006555 11 6 0 4.104506 0.038258 -0.016970 12 6 0 4.970141 -1.202684 -0.007484 13 1 0 6.024110 -0.915609 -0.015050 14 1 0 4.785326 -1.803061 0.885154 15 1 0 4.777741 -1.821885 -0.885543 16 1 0 4.273179 0.648830 -0.905660 17 1 0 4.280736 0.667531 0.857084 18 1 0 0.313091 -0.631819 0.881134 19 1 0 0.299859 -0.644809 -0.867057 20 8 0 -2.283275 -0.369920 1.149550 21 6 0 -2.662837 -1.662245 0.677069 22 6 0 -3.111022 -1.398374 -0.755422 23 8 0 -2.292241 -0.298181 -1.137493 24 1 0 -4.173517 -1.133669 -0.806279 25 1 0 -2.914564 -2.223831 -1.438890 26 1 0 -3.456701 -2.053815 1.315255 27 1 0 -1.804796 -2.342430 0.711285 28 1 0 -0.587361 1.717406 -0.876012 29 1 0 -0.567664 1.729352 0.873225 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7301601 0.3284875 0.2979354 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 851.2429189681 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 447 RedAO= T EigKep= 2.57D-06 NBF= 447 NBsUse= 447 1.00D-06 EigRej= -1.00D+00 NBFU= 447 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379803/Gau-2662891.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000448 -0.000027 -0.000051 Ang= -0.05 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) = -653.703668161 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0040 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 0.000003888 -0.000303342 -0.000016628 2 6 -0.000004048 -0.000030136 -0.000008191 3 6 -0.000014042 0.000054388 -0.000017978 4 6 -0.000027421 -0.000045496 -0.000003929 5 1 -0.000000872 -0.000003484 -0.000008246 6 1 -0.000007888 0.000017568 0.000002968 7 1 0.000010494 0.000019052 0.000010163 8 6 -0.000020988 0.000877096 0.000023335 9 8 0.000004466 -0.000304037 -0.000004072 10 8 0.000008316 -0.000244585 -0.000005886 11 6 -0.000000478 -0.000013070 0.000000844 12 6 0.000000694 -0.000007500 -0.000001365 13 1 0.000000068 0.000001943 0.000000163 14 1 -0.000000436 0.000000559 0.000001101 15 1 0.000000131 0.000000612 -0.000000633 16 1 -0.000006056 0.000001793 -0.000007092 17 1 0.000006345 0.000001416 0.000007338 18 1 -0.000055306 0.000022768 -0.000060304 19 1 0.000054646 0.000034691 0.000052564 20 8 0.000005504 -0.000018721 0.000054510 21 6 -0.000006650 0.000003232 -0.000022082 22 6 -0.000020996 0.000015737 -0.000010005 23 8 0.000063678 -0.000050770 0.000005936 24 1 -0.000002803 0.000007151 0.000003483 25 1 0.000000366 -0.000002482 0.000002339 26 1 -0.000009473 0.000015531 -0.000008885 27 1 0.000002946 -0.000017499 0.000002025 28 1 -0.000026890 -0.000018123 0.000030267 29 1 0.000042805 -0.000014292 -0.000021739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000877096 RMS 0.000110097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000177228 RMS 0.000039307 Search for a local minimum. Step number 4 out of a maximum of 161 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= 3.76D-07 DEPred=-1.87D-06 R=-2.02D-01 Trust test=-2.02D-01 RLast= 3.12D-02 DXMaxT set to 1.66D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00110 0.00453 0.00461 0.00593 0.00622 Eigenvalues --- 0.00863 0.01063 0.01371 0.02347 0.02999 Eigenvalues --- 0.03787 0.04367 0.04639 0.04863 0.05016 Eigenvalues --- 0.05316 0.05360 0.05447 0.05661 0.05665 Eigenvalues --- 0.05672 0.05680 0.05731 0.05830 0.06045 Eigenvalues --- 0.08197 0.08545 0.09130 0.09565 0.10362 Eigenvalues --- 0.10986 0.11091 0.11281 0.11318 0.12023 Eigenvalues --- 0.13381 0.13607 0.14156 0.15974 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16028 0.19546 Eigenvalues --- 0.21917 0.21930 0.22016 0.22421 0.25000 Eigenvalues --- 0.25000 0.25007 0.28373 0.29847 0.29974 Eigenvalues --- 0.30174 0.31044 0.31263 0.34112 0.34191 Eigenvalues --- 0.34452 0.34538 0.34553 0.34604 0.34638 Eigenvalues --- 0.34638 0.34658 0.34659 0.34666 0.34667 Eigenvalues --- 0.34686 0.34721 0.34863 0.35258 0.36901 Eigenvalues --- 0.37869 0.38571 0.40886 0.41553 0.54940 Eigenvalues --- 1.01457 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-6.08498203D-06. EnCoef did 100 forward-backward iterations EnCoef did 6 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.56033 0.15638 0.28329 0.00000 Iteration 1 RMS(Cart)= 0.00722247 RMS(Int)= 0.00002902 Iteration 2 RMS(Cart)= 0.00004707 RMS(Int)= 0.00000280 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87817 0.00001 0.00002 0.00001 0.00003 2.87820 R2 2.85508 -0.00000 0.00002 -0.00005 -0.00003 2.85504 R3 2.06560 0.00001 0.00014 -0.00029 -0.00015 2.06545 R4 2.06507 -0.00002 -0.00016 0.00033 0.00017 2.06524 R5 2.88510 -0.00000 -0.00006 0.00029 0.00024 2.88534 R6 2.06344 0.00004 0.00006 -0.00003 0.00003 2.06346 R7 2.06319 -0.00004 -0.00007 0.00007 -0.00001 2.06318 R8 2.88190 0.00000 0.00007 -0.00025 -0.00018 2.88172 R9 2.72284 -0.00003 -0.00029 0.00072 0.00043 2.72326 R10 2.69947 0.00005 0.00023 -0.00044 -0.00021 2.69926 R11 2.06133 -0.00000 -0.00001 0.00002 0.00001 2.06134 R12 2.06161 0.00002 0.00009 -0.00018 -0.00010 2.06151 R13 2.06217 -0.00002 -0.00010 0.00021 0.00011 2.06228 R14 2.28061 0.00000 0.00000 0.00000 0.00000 2.28061 R15 2.55186 -0.00000 -0.00000 0.00000 0.00000 2.55186 R16 2.73544 -0.00000 -0.00001 0.00001 0.00001 2.73544 R17 2.85927 0.00000 0.00000 -0.00001 -0.00001 2.85926 R18 2.06233 -0.00000 -0.00000 -0.00000 -0.00000 2.06233 R19 2.06232 0.00000 0.00000 -0.00000 0.00000 2.06232 R20 2.06432 -0.00000 -0.00000 0.00000 0.00000 2.06432 R21 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R22 2.06267 -0.00000 -0.00000 0.00000 0.00000 2.06268 R23 2.69735 -0.00001 0.00004 -0.00010 -0.00007 2.69729 R24 2.87991 -0.00000 0.00002 -0.00009 -0.00007 2.87984 R25 2.06217 -0.00000 0.00001 -0.00003 -0.00002 2.06214 R26 2.07014 -0.00000 -0.00002 0.00005 0.00003 2.07017 R27 2.69033 -0.00001 -0.00001 0.00001 -0.00000 2.69032 R28 2.07143 0.00000 0.00000 0.00000 0.00000 2.07143 R29 2.05894 0.00000 0.00001 -0.00001 -0.00000 2.05893 A1 1.97077 -0.00001 -0.00011 0.00026 0.00015 1.97092 A2 1.93394 0.00007 0.00034 -0.00053 -0.00019 1.93375 A3 1.93708 -0.00006 -0.00011 -0.00002 -0.00013 1.93695 A4 1.88131 -0.00008 -0.00046 0.00065 0.00019 1.88151 A5 1.88179 0.00009 0.00048 -0.00072 -0.00024 1.88155 A6 1.85398 -0.00001 -0.00014 0.00038 0.00024 1.85422 A7 1.98369 0.00003 0.00024 -0.00042 -0.00018 1.98351 A8 1.92089 0.00001 0.00040 -0.00032 0.00008 1.92096 A9 1.91875 -0.00002 -0.00047 0.00045 -0.00002 1.91873 A10 1.88877 -0.00000 0.00141 -0.00364 -0.00223 1.88654 A11 1.88889 -0.00003 -0.00159 0.00396 0.00237 1.89126 A12 1.85828 0.00001 -0.00001 0.00000 -0.00001 1.85827 A13 1.95213 -0.00002 -0.00012 0.00022 0.00010 1.95223 A14 1.93119 -0.00002 -0.00126 0.00323 0.00198 1.93316 A15 1.89878 0.00004 0.00134 -0.00306 -0.00172 1.89705 A16 1.89605 0.00002 0.00049 -0.00185 -0.00136 1.89469 A17 1.93686 -0.00001 -0.00049 0.00157 0.00108 1.93794 A18 1.84612 -0.00000 0.00001 -0.00004 -0.00004 1.84608 A19 1.92651 -0.00001 -0.00008 0.00015 0.00007 1.92658 A20 1.92105 -0.00001 0.00039 -0.00117 -0.00077 1.92028 A21 1.92537 0.00003 -0.00024 0.00082 0.00058 1.92595 A22 1.88963 0.00001 -0.00018 0.00053 0.00035 1.88998 A23 1.89923 -0.00001 0.00012 -0.00035 -0.00023 1.89899 A24 1.90139 -0.00001 -0.00001 0.00002 0.00001 1.90140 A25 2.19585 0.00000 0.00001 -0.00001 -0.00002 2.19583 A26 1.93482 -0.00000 -0.00000 0.00004 0.00001 1.93483 A27 2.15251 0.00000 0.00000 0.00001 -0.00001 2.15250 A28 2.02814 -0.00000 -0.00000 -0.00001 -0.00001 2.02813 A29 1.87941 -0.00000 -0.00000 0.00001 0.00001 1.87942 A30 1.89551 0.00001 0.00001 0.00004 0.00005 1.89556 A31 1.89558 -0.00001 -0.00001 -0.00005 -0.00006 1.89552 A32 1.95577 -0.00001 -0.00000 -0.00000 -0.00001 1.95576 A33 1.95573 0.00001 0.00000 0.00001 0.00001 1.95574 A34 1.88035 -0.00000 -0.00000 -0.00000 -0.00000 1.88035 A35 1.91390 0.00000 0.00000 -0.00001 -0.00000 1.91390 A36 1.93839 -0.00000 -0.00000 -0.00001 -0.00001 1.93839 A37 1.93839 0.00000 -0.00001 0.00002 0.00002 1.93841 A38 1.88975 -0.00000 -0.00000 0.00000 -0.00000 1.88975 A39 1.88975 0.00000 0.00001 -0.00001 -0.00001 1.88975 A40 1.89230 0.00000 0.00000 -0.00000 -0.00000 1.89230 A41 1.90549 0.00001 0.00010 -0.00033 -0.00023 1.90526 A42 1.80553 -0.00001 0.00007 -0.00027 -0.00020 1.80532 A43 1.90153 -0.00001 0.00009 -0.00038 -0.00029 1.90125 A44 1.92148 0.00002 -0.00011 0.00050 0.00039 1.92187 A45 1.98002 0.00001 0.00003 -0.00003 -0.00000 1.98002 A46 1.94681 -0.00001 -0.00003 0.00006 0.00003 1.94684 A47 1.90577 -0.00000 -0.00004 0.00011 0.00007 1.90584 A48 1.78946 0.00001 0.00010 -0.00044 -0.00033 1.78913 A49 1.95032 -0.00001 -0.00000 -0.00003 -0.00003 1.95029 A50 1.98825 0.00000 -0.00005 0.00020 0.00015 1.98840 A51 1.93735 0.00000 -0.00004 0.00015 0.00012 1.93746 A52 1.88960 -0.00001 0.00001 -0.00002 -0.00001 1.88959 A53 1.90564 0.00000 -0.00002 0.00011 0.00009 1.90573 A54 1.87080 -0.00002 -0.00017 0.00051 0.00034 1.87114 D1 -3.13792 0.00006 0.00164 -0.00293 -0.00129 -3.13920 D2 1.02372 0.00003 -0.00066 0.00232 0.00167 1.02539 D3 -1.01780 0.00003 -0.00060 0.00224 0.00165 -1.01615 D4 -1.02550 -0.00000 0.00121 -0.00228 -0.00107 -1.02657 D5 3.13614 -0.00003 -0.00108 0.00296 0.00188 3.13802 D6 1.09462 -0.00003 -0.00102 0.00288 0.00186 1.09648 D7 1.02996 -0.00000 0.00118 -0.00216 -0.00098 1.02898 D8 -1.09158 -0.00002 -0.00112 0.00309 0.00197 -1.08961 D9 -3.13310 -0.00003 -0.00106 0.00301 0.00195 -3.13115 D10 -0.00172 -0.00012 -0.00219 -0.00111 -0.00331 -0.00503 D11 3.13462 0.00018 0.00037 0.00841 0.00878 -3.13978 D12 -2.14377 -0.00015 -0.00222 -0.00107 -0.00330 -2.14707 D13 0.99257 0.00015 0.00034 0.00845 0.00879 1.00136 D14 2.14465 -0.00015 -0.00207 -0.00148 -0.00355 2.14110 D15 -1.00220 0.00015 0.00050 0.00804 0.00854 -0.99366 D16 3.09192 -0.00002 0.00266 -0.01314 -0.01049 3.08143 D17 0.97543 -0.00001 0.00299 -0.01319 -0.01020 0.96523 D18 -1.04552 -0.00002 0.00290 -0.01316 -0.01026 -1.05578 D19 -1.05193 0.00001 0.00437 -0.01650 -0.01213 -1.06406 D20 3.11476 0.00002 0.00470 -0.01654 -0.01184 3.10292 D21 1.09381 0.00001 0.00461 -0.01651 -0.01190 1.08191 D22 0.95524 0.00000 0.00426 -0.01633 -0.01207 0.94316 D23 -1.16125 0.00001 0.00458 -0.01637 -0.01179 -1.17304 D24 3.10098 0.00000 0.00450 -0.01634 -0.01185 3.08914 D25 3.08296 0.00002 0.00549 -0.01541 -0.00992 3.07304 D26 -1.11536 0.00001 0.00547 -0.01540 -0.00994 -1.12529 D27 0.98339 0.00002 0.00555 -0.01560 -0.01005 0.97334 D28 -1.06354 -0.00001 0.00417 -0.01247 -0.00830 -1.07184 D29 1.02133 -0.00001 0.00415 -0.01246 -0.00832 1.01301 D30 3.12008 -0.00001 0.00423 -0.01266 -0.00843 3.11165 D31 0.95899 -0.00001 0.00420 -0.01274 -0.00854 0.95045 D32 3.04386 -0.00001 0.00417 -0.01273 -0.00856 3.03531 D33 -1.14058 -0.00001 0.00426 -0.01293 -0.00867 -1.14925 D34 -2.12241 -0.00001 -0.00205 0.00616 0.00412 -2.11830 D35 2.01145 0.00001 -0.00142 0.00504 0.00362 2.01507 D36 -0.06891 0.00002 -0.00110 0.00417 0.00307 -0.06584 D37 2.50889 -0.00002 -0.00012 -0.00022 -0.00034 2.50855 D38 -1.61941 -0.00002 0.00033 -0.00101 -0.00068 -1.62009 D39 0.43379 -0.00001 0.00067 -0.00243 -0.00176 0.43203 D40 -3.13988 -0.00015 -0.00137 -0.00428 -0.00565 3.13766 D41 -0.00338 0.00014 0.00112 0.00497 0.00609 0.00271 D42 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14146 D43 -1.02006 -0.00000 0.00000 0.00002 0.00003 -1.02003 D44 1.02031 -0.00000 0.00000 0.00002 0.00002 1.02034 D45 3.14155 0.00001 -0.00002 0.00017 0.00015 -3.14149 D46 -1.05371 0.00000 -0.00003 0.00017 0.00014 -1.05357 D47 1.05362 0.00000 -0.00003 0.00018 0.00015 1.05377 D48 1.05811 -0.00000 -0.00003 0.00012 0.00009 1.05820 D49 -3.13714 -0.00000 -0.00004 0.00012 0.00008 -3.13706 D50 -1.02982 -0.00000 -0.00004 0.00013 0.00009 -1.02973 D51 -1.05814 -0.00000 -0.00003 0.00012 0.00009 -1.05805 D52 1.02979 -0.00000 -0.00004 0.00012 0.00008 1.02988 D53 3.13712 -0.00000 -0.00004 0.00013 0.00009 3.13721 D54 -0.29058 -0.00002 0.00105 -0.00410 -0.00305 -0.29363 D55 -2.40199 -0.00002 0.00094 -0.00374 -0.00280 -2.40479 D56 1.79175 -0.00002 0.00100 -0.00394 -0.00294 1.78881 D57 0.54020 0.00002 -0.00059 0.00243 0.00184 0.54204 D58 -1.53570 0.00001 -0.00061 0.00252 0.00191 -1.53379 D59 2.57753 0.00001 -0.00054 0.00224 0.00170 2.57923 D60 2.59764 0.00000 -0.00043 0.00180 0.00137 2.59901 D61 0.52174 -0.00000 -0.00044 0.00188 0.00144 0.52318 D62 -1.64821 -0.00000 -0.00037 0.00160 0.00123 -1.64698 D63 -1.52461 0.00000 -0.00048 0.00197 0.00149 -1.52313 D64 2.68267 -0.00000 -0.00050 0.00205 0.00156 2.68422 D65 0.51272 -0.00000 -0.00043 0.00177 0.00134 0.51406 D66 -0.60154 -0.00000 -0.00002 -0.00007 -0.00009 -0.60163 D67 1.48345 -0.00000 0.00002 -0.00028 -0.00026 1.48319 D68 -2.70834 -0.00000 -0.00002 -0.00007 -0.00009 -2.70843 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.031515 0.001800 NO RMS Displacement 0.007225 0.001200 NO Predicted change in Energy=-2.908801D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000050 0.013186 0.002053 2 6 0 -0.000197 -0.026664 1.524611 3 6 0 1.397843 -0.003313 2.137983 4 6 0 1.348648 0.040586 3.661497 5 1 0 2.356229 -0.013458 4.075903 6 1 0 0.891458 0.973686 3.993732 7 1 0 0.764503 -0.796923 4.046614 8 6 0 -1.391022 -0.007268 -0.587329 9 8 0 -2.422217 -0.055149 0.037833 10 8 0 -1.342133 0.027010 -1.936394 11 6 0 -2.616373 0.006755 -2.622875 12 6 0 -2.338261 0.050847 -4.109499 13 1 0 -3.281475 0.036997 -4.660387 14 1 0 -1.796903 0.959083 -4.380518 15 1 0 -1.745836 -0.810473 -4.423472 16 1 0 -3.153687 -0.897871 -2.333110 17 1 0 -3.204649 0.863734 -2.290417 18 1 0 0.504189 0.911750 -0.362564 19 1 0 0.550632 -0.835396 -0.411513 20 8 0 2.141995 1.138617 1.670037 21 6 0 3.331818 0.689116 1.022290 22 6 0 3.472186 -0.751395 1.499402 23 8 0 2.117439 -1.149470 1.681049 24 1 0 4.030020 -0.814809 2.440866 25 1 0 3.928428 -1.416910 0.767261 26 1 0 4.162547 1.329268 1.323779 27 1 0 3.211972 0.742826 -0.065296 28 1 0 -0.509537 -0.926448 1.875736 29 1 0 -0.563072 0.821584 1.919137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523080 0.000000 3 C 2.552759 1.526856 0.000000 4 C 3.900163 2.527882 1.524940 0.000000 5 H 4.706274 3.473040 2.161975 1.090813 0.000000 6 H 4.201292 2.809325 2.157488 1.090907 1.768264 7 H 4.195151 2.745644 2.161899 1.091312 1.774336 8 C 1.510825 2.528846 3.899373 5.055750 5.982279 9 O 2.423395 2.842094 4.359608 5.230634 6.256300 10 O 2.357743 3.712442 4.910085 6.211028 7.058840 11 C 3.706134 4.903788 6.227343 7.430738 8.342710 12 C 4.730064 6.100471 7.279591 8.601267 9.436269 13 H 5.701461 7.001788 8.253210 9.523224 10.397548 14 H 4.830147 6.250631 7.322804 8.684015 9.471293 15 H 4.828194 6.248305 7.320309 8.698670 9.471090 16 H 4.028453 5.058212 6.442619 7.555596 8.498047 17 H 4.030918 5.061201 6.445575 7.538923 8.498403 18 H 1.092987 2.167131 2.808682 4.202988 4.897555 19 H 1.092877 2.169341 2.812483 4.241884 4.906390 20 O 2.938898 2.442952 1.441089 2.408523 2.676073 21 C 3.549523 3.444851 2.337625 3.364368 3.281758 22 C 3.857858 3.547297 2.295716 3.132300 2.903148 23 O 2.941863 2.401989 1.428385 2.435046 2.661366 24 H 4.782766 4.207534 2.771032 3.067800 2.473274 25 H 4.250136 4.235618 3.206399 4.142000 3.922830 26 H 4.561387 4.382616 3.175262 3.878615 3.555261 27 H 3.294540 3.665781 2.949953 4.225411 4.295787 28 H 2.157122 1.091937 2.135194 2.752626 3.726513 29 H 2.155391 1.091789 2.138583 2.701934 3.724413 6 7 8 9 10 6 H 0.000000 7 H 1.775942 0.000000 8 C 5.211344 5.171389 0.000000 9 O 5.261947 5.174527 1.206849 0.000000 10 O 6.407146 6.396339 1.350385 2.251867 0.000000 11 C 7.551114 7.520525 2.375948 2.668501 1.447534 12 C 8.771835 8.767442 3.647783 4.149536 2.390654 13 H 9.653214 9.637282 4.490609 4.777037 3.343843 14 H 8.795201 8.981141 3.935334 4.576189 2.655055 15 H 8.999326 8.834271 3.935356 4.575069 2.655167 16 H 7.739177 7.487541 2.635890 2.620420 2.072322 17 H 7.502047 7.659628 2.635981 2.622460 2.072294 18 H 4.373915 4.735839 2.118239 3.107903 2.582365 19 H 4.774424 4.463419 2.118190 3.106209 2.579063 20 O 2.643975 3.360345 4.346373 4.992113 5.136259 21 C 3.855620 4.236267 5.037960 5.884896 5.571177 22 C 3.982178 3.717783 5.344059 6.112686 5.965591 23 O 3.370360 2.747839 4.331219 4.950371 5.141851 24 H 3.932006 3.639003 6.261771 6.926977 6.980622 25 H 5.034704 4.598800 5.667322 6.535835 6.097004 26 H 4.237347 4.845743 6.023354 6.850503 6.528867 27 H 4.681216 5.026801 4.692836 5.691351 4.975266 28 H 3.171625 2.520449 2.772832 2.792023 4.016794 29 H 2.538255 2.984657 2.766744 2.786465 4.012904 11 12 13 14 15 11 C 0.000000 12 C 1.513057 0.000000 13 H 2.143532 1.092393 0.000000 14 H 2.160502 1.091519 1.769894 0.000000 15 H 2.160520 1.091521 1.769892 1.770814 0.000000 16 H 1.091338 2.172682 2.511280 3.079127 2.521765 17 H 1.091334 2.172665 2.511206 2.521777 3.079128 18 H 3.958021 4.781234 5.793766 4.630466 4.951731 19 H 3.953386 4.775587 5.787836 4.948139 4.622792 20 O 6.507862 7.393171 8.408439 7.221935 7.486323 21 C 7.009552 7.674141 8.743782 7.454327 7.595240 22 C 7.391787 8.115705 9.174775 8.078520 7.893775 23 O 6.501507 7.404355 8.412478 7.517357 7.232219 24 H 8.395890 9.176690 10.227967 9.144998 8.971046 25 H 7.506947 8.075177 9.140891 8.057566 7.714191 26 H 7.954802 8.568278 9.638136 8.257789 8.515773 27 H 6.407231 6.902137 7.986107 6.614887 6.781320 28 H 5.054417 6.334223 7.164689 6.659823 6.420429 29 H 5.050729 6.331650 7.162083 6.420817 6.655166 16 17 18 19 20 16 H 0.000000 17 H 1.762859 0.000000 18 H 4.531869 4.180239 0.000000 19 H 4.173538 4.529841 1.748449 0.000000 20 O 6.943826 6.659381 2.620180 3.280550 0.000000 21 C 7.472551 7.330069 3.156402 3.480650 1.427343 22 C 7.655835 7.845476 3.878399 3.492009 2.317471 23 O 6.630350 6.939031 3.320777 2.632934 2.288246 24 H 8.625740 8.805849 4.824076 4.499181 2.823949 25 H 7.748422 8.088974 4.292385 3.624523 3.246084 26 H 8.477044 8.219167 4.049896 4.554442 2.058853 27 H 6.953882 6.792555 2.729284 3.113419 2.076747 28 H 4.970587 5.274961 3.068648 2.522649 3.367110 29 H 5.267772 4.969915 2.520582 3.068852 2.734949 21 22 23 24 25 21 C 0.000000 22 C 1.523946 0.000000 23 O 2.299800 1.423657 0.000000 24 H 2.182117 1.096154 2.085015 0.000000 25 H 2.203708 1.089540 2.046024 1.781517 0.000000 26 H 1.091238 2.199227 3.233304 2.421262 2.811764 27 H 1.095486 2.179148 2.797947 3.062070 2.422997 28 H 4.253755 4.003298 2.643605 4.575960 4.600522 29 H 3.999006 4.351293 3.335698 4.903720 5.148907 26 27 28 29 26 H 0.000000 27 H 1.782424 0.000000 28 H 5.217402 4.517046 0.000000 29 H 4.789955 4.265575 1.749390 0.000000 Stoichiometry C9H16O4 Framework group C1[X(C9H16O4)] Deg. of freedom 81 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 0.398157 0.011800 0.011703 2 6 0 -0.687858 1.079632 0.002795 3 6 0 -2.105097 0.511945 0.024036 4 6 0 -3.156810 1.613609 0.099385 5 1 0 -4.159013 1.186628 0.043277 6 1 0 -3.066569 2.152220 1.043754 7 1 0 -3.028015 2.318178 -0.723996 8 6 0 1.793353 0.591192 -0.006227 9 8 0 2.069996 1.765652 -0.030652 10 8 0 2.721432 -0.389710 0.000127 11 6 0 4.104053 0.038397 -0.020794 12 6 0 4.969628 -1.202571 -0.009811 13 1 0 6.023558 -0.915654 -0.025022 14 1 0 4.789963 -1.798211 0.887043 15 1 0 4.772084 -1.826380 -0.883456 16 1 0 4.267539 0.644211 -0.913699 17 1 0 4.285475 0.672293 0.848845 18 1 0 0.311193 -0.622745 0.897372 19 1 0 0.300990 -0.652303 -0.850797 20 8 0 -2.284791 -0.371364 1.148408 21 6 0 -2.660094 -1.663992 0.673470 22 6 0 -3.109098 -1.398562 -0.758436 23 8 0 -2.291875 -0.296554 -1.138603 24 1 0 -4.171990 -1.135302 -0.808519 25 1 0 -2.911553 -2.222511 -1.443403 26 1 0 -3.452814 -2.059021 1.310924 27 1 0 -1.800076 -2.341767 0.706320 28 1 0 -0.587705 1.708386 -0.884315 29 1 0 -0.568569 1.739094 0.864701 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7295029 0.3285751 0.2979916 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 851.2646750669 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 447 RedAO= T EigKep= 2.58D-06 NBF= 447 NBsUse= 447 1.00D-06 EigRej= -1.00D+00 NBFU= 447 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379803/Gau-2662891.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000044 0.000006 -0.000085 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -653.703664791 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0040 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 -0.000003329 0.000083223 0.000014181 2 6 0.000019598 -0.000016403 -0.000021274 3 6 -0.000006904 0.000234964 -0.000027042 4 6 -0.000061669 -0.000176284 0.000018632 5 1 0.000000459 0.000031404 -0.000015966 6 1 -0.000026272 0.000020915 0.000033227 7 1 0.000032717 0.000022577 -0.000004264 8 6 0.000005661 -0.000871206 -0.000013696 9 8 -0.000008637 0.000346321 0.000012801 10 8 -0.000000743 0.000253648 0.000008243 11 6 -0.000001582 0.000015359 0.000002858 12 6 0.000000665 0.000007552 -0.000003371 13 1 0.000000474 -0.000001486 0.000000431 14 1 -0.000000472 -0.000000121 -0.000000864 15 1 0.000000091 -0.000000120 0.000002078 16 1 0.000009291 -0.000000671 0.000008045 17 1 -0.000008694 -0.000001441 -0.000008091 18 1 0.000058027 0.000065207 -0.000053130 19 1 -0.000049411 0.000089144 0.000022299 20 8 -0.000081255 -0.000083530 0.000008299 21 6 0.000031522 0.000014536 -0.000004726 22 6 -0.000056598 0.000054998 -0.000029876 23 8 0.000137495 -0.000140250 0.000042150 24 1 -0.000006896 0.000009221 0.000007177 25 1 -0.000000146 -0.000002604 0.000002293 26 1 -0.000011699 0.000025391 -0.000018526 27 1 -0.000002004 -0.000024958 0.000003985 28 1 -0.000110979 0.000016810 -0.000002102 29 1 0.000141290 0.000027803 0.000016230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871206 RMS 0.000115877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000174989 RMS 0.000054465 Search for a local minimum. Step number 5 out of a maximum of 161 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= 3.37D-06 DEPred=-2.91D-06 R=-1.16D+00 Trust test=-1.16D+00 RLast= 4.87D-02 DXMaxT set to 8.30D-02 ITU= -1 -1 1 1 0 Eigenvalues --- 0.00174 0.00413 0.00462 0.00593 0.00619 Eigenvalues --- 0.00858 0.01063 0.01360 0.02347 0.03624 Eigenvalues --- 0.03955 0.04631 0.04853 0.04943 0.05022 Eigenvalues --- 0.05317 0.05371 0.05426 0.05660 0.05665 Eigenvalues --- 0.05672 0.05677 0.05736 0.05830 0.06045 Eigenvalues --- 0.08198 0.08545 0.09130 0.09572 0.10394 Eigenvalues --- 0.10985 0.11091 0.11281 0.11814 0.12090 Eigenvalues --- 0.13471 0.13628 0.14184 0.15969 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16052 0.19560 Eigenvalues --- 0.21925 0.21930 0.22091 0.22414 0.24999 Eigenvalues --- 0.25001 0.25007 0.28366 0.29847 0.29994 Eigenvalues --- 0.30183 0.31044 0.31263 0.34112 0.34191 Eigenvalues --- 0.34461 0.34538 0.34564 0.34605 0.34638 Eigenvalues --- 0.34638 0.34658 0.34659 0.34665 0.34667 Eigenvalues --- 0.34686 0.34722 0.34864 0.35370 0.36891 Eigenvalues --- 0.37975 0.38571 0.40967 0.41620 0.54940 Eigenvalues --- 1.01457 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.08744096D-05. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.34864 0.31796 0.33340 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00579249 RMS(Int)= 0.00001872 Iteration 2 RMS(Cart)= 0.00002460 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87820 0.00001 -0.00003 0.00000 -0.00003 2.87818 R2 2.85504 0.00000 0.00003 0.00000 0.00003 2.85507 R3 2.06545 0.00010 0.00014 0.00000 0.00014 2.06558 R4 2.06524 -0.00010 -0.00015 0.00000 -0.00015 2.06509 R5 2.88534 -0.00004 -0.00024 0.00000 -0.00024 2.88510 R6 2.06346 0.00004 -0.00002 0.00000 -0.00002 2.06345 R7 2.06318 -0.00005 -0.00001 0.00000 -0.00001 2.06318 R8 2.88172 0.00003 0.00017 0.00000 0.00017 2.88189 R9 2.72326 -0.00010 -0.00039 0.00000 -0.00039 2.72287 R10 2.69926 0.00012 0.00021 0.00000 0.00021 2.69946 R11 2.06134 -0.00001 -0.00001 0.00000 -0.00001 2.06132 R12 2.06151 0.00004 0.00009 0.00000 0.00009 2.06161 R13 2.06228 -0.00004 -0.00010 0.00000 -0.00010 2.06218 R14 2.28061 0.00000 -0.00000 0.00000 -0.00000 2.28061 R15 2.55186 -0.00000 -0.00000 0.00000 -0.00000 2.55186 R16 2.73544 -0.00000 -0.00001 0.00000 -0.00001 2.73544 R17 2.85926 0.00000 0.00001 0.00000 0.00001 2.85927 R18 2.06233 -0.00000 0.00000 0.00000 0.00000 2.06233 R19 2.06232 0.00000 -0.00000 0.00000 -0.00000 2.06232 R20 2.06432 -0.00000 -0.00000 0.00000 -0.00000 2.06432 R21 2.06267 -0.00000 0.00000 0.00000 0.00000 2.06267 R22 2.06268 -0.00000 -0.00000 0.00000 -0.00000 2.06267 R23 2.69729 -0.00001 0.00005 0.00000 0.00005 2.69734 R24 2.87984 -0.00001 0.00006 0.00000 0.00006 2.87990 R25 2.06214 0.00000 0.00002 0.00000 0.00002 2.06216 R26 2.07017 -0.00000 -0.00003 0.00000 -0.00003 2.07014 R27 2.69032 -0.00002 0.00000 0.00000 0.00000 2.69032 R28 2.07143 0.00000 -0.00000 0.00000 -0.00000 2.07143 R29 2.05893 0.00000 0.00000 0.00000 0.00000 2.05894 A1 1.97092 -0.00004 -0.00015 0.00000 -0.00015 1.97077 A2 1.93375 0.00002 0.00022 0.00000 0.00022 1.93397 A3 1.93695 0.00002 0.00010 0.00000 0.00010 1.93705 A4 1.88151 0.00001 -0.00033 0.00000 -0.00033 1.88117 A5 1.88155 0.00001 0.00038 0.00000 0.00038 1.88193 A6 1.85422 -0.00002 -0.00022 0.00000 -0.00022 1.85400 A7 1.98351 0.00006 0.00017 0.00000 0.00017 1.98368 A8 1.92096 -0.00007 0.00007 0.00000 0.00007 1.92103 A9 1.91873 0.00005 -0.00011 0.00000 -0.00011 1.91862 A10 1.88654 0.00009 0.00215 0.00000 0.00215 1.88869 A11 1.89126 -0.00014 -0.00231 0.00000 -0.00231 1.88895 A12 1.85827 0.00001 0.00002 0.00000 0.00001 1.85829 A13 1.95223 -0.00003 -0.00011 0.00000 -0.00011 1.95212 A14 1.93316 -0.00012 -0.00189 0.00000 -0.00189 1.93127 A15 1.89705 0.00013 0.00163 0.00000 0.00163 1.89869 A16 1.89469 0.00011 0.00121 0.00000 0.00121 1.89590 A17 1.93794 -0.00009 -0.00092 0.00000 -0.00092 1.93701 A18 1.84608 -0.00001 0.00004 0.00000 0.00004 1.84612 A19 1.92658 -0.00003 -0.00009 0.00000 -0.00009 1.92649 A20 1.92028 0.00003 0.00071 0.00000 0.00071 1.92098 A21 1.92595 0.00001 -0.00050 0.00000 -0.00050 1.92546 A22 1.88998 -0.00001 -0.00032 0.00000 -0.00032 1.88966 A23 1.89899 0.00001 0.00021 0.00000 0.00021 1.89921 A24 1.90140 -0.00002 -0.00001 0.00000 -0.00001 1.90139 A25 2.19583 0.00000 0.00001 0.00000 0.00002 2.19585 A26 1.93483 -0.00001 -0.00002 0.00000 -0.00001 1.93482 A27 2.15250 0.00001 0.00001 0.00000 0.00002 2.15251 A28 2.02813 0.00000 0.00001 0.00000 0.00001 2.02814 A29 1.87942 -0.00000 -0.00000 0.00000 -0.00000 1.87941 A30 1.89556 -0.00001 -0.00002 0.00000 -0.00002 1.89554 A31 1.89552 0.00001 0.00003 0.00000 0.00003 1.89555 A32 1.95576 0.00001 0.00000 0.00000 0.00000 1.95576 A33 1.95574 -0.00001 -0.00000 0.00000 -0.00000 1.95574 A34 1.88035 -0.00000 0.00000 0.00000 0.00000 1.88035 A35 1.91390 -0.00000 0.00000 0.00000 0.00000 1.91390 A36 1.93839 0.00000 0.00000 0.00000 0.00000 1.93839 A37 1.93841 -0.00000 -0.00001 0.00000 -0.00001 1.93840 A38 1.88975 -0.00000 -0.00000 0.00000 -0.00000 1.88975 A39 1.88975 0.00000 0.00001 0.00000 0.00001 1.88975 A40 1.89230 0.00000 0.00000 0.00000 0.00000 1.89230 A41 1.90526 0.00004 0.00021 0.00000 0.00021 1.90548 A42 1.80532 -0.00003 0.00015 0.00000 0.00015 1.80548 A43 1.90125 -0.00001 0.00026 0.00000 0.00026 1.90150 A44 1.92187 0.00003 -0.00034 0.00000 -0.00034 1.92153 A45 1.98002 0.00003 0.00003 0.00000 0.00003 1.98005 A46 1.94684 -0.00001 -0.00004 0.00000 -0.00004 1.94680 A47 1.90584 -0.00001 -0.00006 0.00000 -0.00006 1.90578 A48 1.78913 0.00003 0.00032 0.00000 0.00032 1.78945 A49 1.95029 -0.00001 0.00002 0.00000 0.00002 1.95031 A50 1.98840 -0.00001 -0.00014 0.00000 -0.00014 1.98826 A51 1.93746 0.00000 -0.00011 0.00000 -0.00011 1.93735 A52 1.88959 -0.00002 -0.00000 0.00000 -0.00000 1.88959 A53 1.90573 0.00001 -0.00007 0.00000 -0.00007 1.90566 A54 1.87114 -0.00005 -0.00033 0.00000 -0.00033 1.87081 D1 -3.13920 0.00007 0.00155 0.00000 0.00155 -3.13765 D2 1.02539 -0.00003 -0.00140 0.00000 -0.00140 1.02399 D3 -1.01615 -0.00003 -0.00140 0.00000 -0.00140 -1.01755 D4 -1.02657 0.00007 0.00117 0.00000 0.00117 -1.02540 D5 3.13802 -0.00003 -0.00178 0.00000 -0.00178 3.13624 D6 1.09648 -0.00004 -0.00178 0.00000 -0.00178 1.09470 D7 1.02898 0.00007 0.00110 0.00000 0.00110 1.03007 D8 -1.08961 -0.00003 -0.00186 0.00000 -0.00186 -1.09147 D9 -3.13115 -0.00003 -0.00185 0.00000 -0.00185 -3.13301 D10 -0.00503 0.00016 0.00049 0.00000 0.00049 -0.00453 D11 -3.13978 -0.00017 -0.00514 0.00000 -0.00514 3.13827 D12 -2.14707 0.00016 0.00055 0.00000 0.00055 -2.14651 D13 1.00136 -0.00017 -0.00508 0.00000 -0.00508 0.99628 D14 2.14110 0.00017 0.00079 0.00000 0.00079 2.14189 D15 -0.99366 -0.00016 -0.00484 0.00000 -0.00484 -0.99850 D16 3.08143 0.00005 0.00834 0.00000 0.00834 3.08978 D17 0.96523 0.00001 0.00819 0.00000 0.00819 0.97342 D18 -1.05578 0.00001 0.00824 0.00000 0.00824 -1.04754 D19 -1.06406 0.00006 0.01011 0.00000 0.01011 -1.05395 D20 3.10292 0.00002 0.00996 0.00000 0.00996 3.11288 D21 1.08191 0.00002 0.01001 0.00000 0.01001 1.09192 D22 0.94316 0.00005 0.01005 0.00000 0.01005 0.95321 D23 -1.17304 0.00001 0.00989 0.00000 0.00989 -1.16315 D24 3.08914 0.00001 0.00995 0.00000 0.00995 3.09908 D25 3.07304 0.00007 0.00918 0.00000 0.00918 3.08222 D26 -1.12529 0.00006 0.00918 0.00000 0.00918 -1.11611 D27 0.97334 0.00007 0.00930 0.00000 0.00930 0.98264 D28 -1.07184 -0.00002 0.00757 0.00000 0.00757 -1.06428 D29 1.01301 -0.00003 0.00756 0.00000 0.00756 1.02058 D30 3.11165 -0.00002 0.00768 0.00000 0.00768 3.11933 D31 0.95045 -0.00001 0.00782 0.00000 0.00782 0.95826 D32 3.03531 -0.00002 0.00781 0.00000 0.00781 3.04312 D33 -1.14925 -0.00001 0.00793 0.00000 0.00793 -1.14132 D34 -2.11830 -0.00007 -0.00366 0.00000 -0.00366 -2.12196 D35 2.01507 -0.00004 -0.00311 0.00000 -0.00311 2.01195 D36 -0.06584 0.00001 -0.00267 0.00000 -0.00267 -0.06852 D37 2.50855 -0.00008 0.00017 0.00000 0.00017 2.50872 D38 -1.62009 -0.00009 0.00054 0.00000 0.00054 -1.61954 D39 0.43203 -0.00000 0.00153 0.00000 0.00153 0.43356 D40 3.13766 0.00017 0.00253 0.00000 0.00253 3.14019 D41 0.00271 -0.00016 -0.00294 0.00000 -0.00294 -0.00024 D42 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D43 -1.02003 0.00000 -0.00001 0.00000 -0.00001 -1.02005 D44 1.02034 0.00000 -0.00001 0.00000 -0.00001 1.02032 D45 -3.14149 -0.00001 -0.00011 0.00000 -0.00011 3.14159 D46 -1.05357 -0.00001 -0.00010 0.00000 -0.00010 -1.05367 D47 1.05377 -0.00001 -0.00011 0.00000 -0.00011 1.05366 D48 1.05820 0.00000 -0.00008 0.00000 -0.00008 1.05813 D49 -3.13706 0.00000 -0.00007 0.00000 -0.00007 -3.13713 D50 -1.02973 0.00000 -0.00008 0.00000 -0.00008 -1.02981 D51 -1.05805 0.00000 -0.00007 0.00000 -0.00007 -1.05812 D52 1.02988 0.00000 -0.00007 0.00000 -0.00007 1.02980 D53 3.13721 0.00000 -0.00008 0.00000 -0.00008 3.13713 D54 -0.29363 -0.00002 0.00265 0.00000 0.00265 -0.29098 D55 -2.40479 -0.00003 0.00240 0.00000 0.00240 -2.40238 D56 1.78881 -0.00003 0.00253 0.00000 0.00253 1.79133 D57 0.54204 0.00003 -0.00159 0.00000 -0.00159 0.54045 D58 -1.53379 0.00002 -0.00165 0.00000 -0.00165 -1.53545 D59 2.57923 0.00002 -0.00146 0.00000 -0.00146 2.57777 D60 2.59901 0.00001 -0.00117 0.00000 -0.00117 2.59784 D61 0.52318 -0.00000 -0.00124 0.00000 -0.00124 0.52194 D62 -1.64698 -0.00000 -0.00105 0.00000 -0.00105 -1.64803 D63 -1.52313 0.00002 -0.00126 0.00000 -0.00126 -1.52438 D64 2.68422 0.00000 -0.00132 0.00000 -0.00132 2.68290 D65 0.51406 0.00000 -0.00113 0.00000 -0.00113 0.51293 D66 -0.60163 -0.00001 0.00007 0.00000 0.00007 -0.60156 D67 1.48319 -0.00000 0.00022 0.00000 0.00022 1.48342 D68 -2.70843 -0.00001 0.00006 0.00000 0.00006 -2.70836 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.022577 0.001800 NO RMS Displacement 0.005792 0.001200 NO Predicted change in Energy=-5.124867D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000113 0.006049 0.001164 2 6 0 -0.000042 -0.025261 1.523907 3 6 0 1.397909 -0.003576 2.137233 4 6 0 1.348606 0.037241 3.660920 5 1 0 2.356733 -0.008577 4.074971 6 1 0 0.883285 0.965490 3.995603 7 1 0 0.772032 -0.806285 4.044155 8 6 0 -1.391126 -0.010489 -0.587748 9 8 0 -2.422399 -0.049023 0.037930 10 8 0 -1.342561 0.022447 -1.936857 11 6 0 -2.617150 0.008929 -2.622848 12 6 0 -2.339341 0.050261 -4.109612 13 1 0 -3.282818 0.041256 -4.660147 14 1 0 -1.792996 0.955226 -4.381564 15 1 0 -1.751868 -0.814623 -4.423089 16 1 0 -3.159489 -0.892398 -2.332166 17 1 0 -3.200425 0.869501 -2.290860 18 1 0 0.508623 0.900106 -0.368781 19 1 0 0.546658 -0.847344 -0.407759 20 8 0 2.140216 1.139582 1.669992 21 6 0 3.332361 0.692655 1.024676 22 6 0 3.473473 -0.748524 1.499649 23 8 0 2.119015 -1.148506 1.679261 24 1 0 4.030354 -0.812980 2.441605 25 1 0 3.931257 -1.412320 0.766908 26 1 0 4.161605 1.333362 1.329105 27 1 0 3.214968 0.748039 -0.063078 28 1 0 -0.515231 -0.919654 1.880208 29 1 0 -0.557266 0.828912 1.913633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523066 0.000000 3 C 2.552786 1.526730 0.000000 4 C 3.900413 2.527762 1.525031 0.000000 5 H 4.706355 3.473124 2.161989 1.090806 0.000000 6 H 4.201912 2.805554 2.158117 1.090955 1.768094 7 H 4.195417 2.749135 2.161577 1.091257 1.774420 8 C 1.510839 2.528719 3.899267 5.055649 5.982257 9 O 2.423417 2.841920 4.359346 5.230103 6.256152 10 O 2.357746 3.712347 4.910098 6.211095 7.058881 11 C 3.706145 4.903673 6.227297 7.430596 8.342697 12 C 4.730061 6.100374 7.279629 8.601295 9.436311 13 H 5.701464 7.001684 8.253217 9.523144 10.397563 14 H 4.829542 6.249050 7.320921 8.682966 9.469010 15 H 4.828762 6.249700 7.322343 8.699988 9.473506 16 H 4.029233 5.059974 6.444797 7.556734 8.500662 17 H 4.030181 5.059199 6.443209 7.537242 8.495694 18 H 1.093060 2.167329 2.808483 4.205782 4.897770 19 H 1.092799 2.169340 2.813104 4.240254 4.906604 20 O 2.941076 2.441087 1.440883 2.409480 2.673774 21 C 3.552870 3.445221 2.337654 3.363723 3.278395 22 C 3.857340 3.548099 2.295523 3.131067 2.902915 23 O 2.939176 2.403376 1.428495 2.434440 2.663714 24 H 4.782197 4.207940 2.770838 3.066166 2.473045 25 H 4.248768 4.236991 3.206276 4.140848 3.923379 26 H 4.565436 4.382135 3.174663 3.876887 3.549386 27 H 3.299996 3.667807 2.950932 4.225719 4.293307 28 H 2.157154 1.091929 2.136672 2.749631 3.727630 29 H 2.155299 1.091785 2.136759 2.704089 3.723460 6 7 8 9 10 6 H 0.000000 7 H 1.775928 0.000000 8 C 5.208895 5.173690 0.000000 9 O 5.255470 5.179544 1.206848 0.000000 10 O 6.406075 6.397718 1.350385 2.251875 0.000000 11 C 7.547977 7.523301 2.375951 2.668525 1.447530 12 C 8.770261 8.769163 3.647784 4.149561 2.390650 13 H 9.650525 9.639762 4.490614 4.777070 3.343840 14 H 8.794289 8.981928 3.935371 4.575652 2.655101 15 H 8.999289 8.835403 3.935302 4.575636 2.655102 16 H 7.735402 7.491445 2.635881 2.621439 2.072303 17 H 7.497034 7.662968 2.636007 2.621502 2.072312 18 H 4.380924 4.738688 2.118060 3.107596 2.579928 19 H 4.773812 4.457804 2.118426 3.106648 2.581439 20 O 2.649273 3.360800 4.346312 4.989376 5.136836 21 C 3.859899 4.233126 5.040402 5.885663 5.574474 22 C 3.984559 3.711554 5.344740 6.114510 5.966419 23 O 3.370675 2.743028 4.330762 4.952502 5.141006 24 H 3.934706 3.631098 6.262061 6.928153 6.981195 25 H 5.036724 4.592203 5.668156 6.539032 6.097709 26 H 4.241807 4.841362 6.026033 6.850345 6.533058 27 H 4.685822 5.025259 4.697526 5.694333 4.980824 28 H 3.159828 2.520430 2.772107 2.790928 4.017712 29 H 2.535436 2.996669 2.767097 2.787069 4.011652 11 12 13 14 15 11 C 0.000000 12 C 1.513061 0.000000 13 H 2.143536 1.092392 0.000000 14 H 2.160507 1.091519 1.769893 0.000000 15 H 2.160513 1.091520 1.769896 1.770814 0.000000 16 H 1.091338 2.172685 2.511258 3.079132 2.521786 17 H 1.091334 2.172667 2.511236 2.521755 3.079122 18 H 3.955436 4.777756 5.790378 4.626328 4.948487 19 H 3.955946 4.778954 5.791141 4.951199 4.626788 20 O 6.506872 7.393029 8.407514 7.219798 7.489517 21 C 7.012033 7.677356 8.746550 7.454238 7.602593 22 C 7.393538 8.117307 9.176836 8.076331 7.898568 23 O 6.502235 7.404392 8.413289 7.514195 7.234216 24 H 8.397233 9.178052 10.229716 9.142953 8.975417 25 H 7.509463 8.077127 9.143779 8.054757 7.719535 26 H 7.957611 8.572531 9.641582 8.259055 8.524713 27 H 6.411888 6.907364 7.990858 6.616038 6.791249 28 H 5.055477 6.336091 7.166528 6.660154 6.424317 29 H 5.049273 6.329421 7.159862 6.416580 6.654497 16 17 18 19 20 16 H 0.000000 17 H 1.762859 0.000000 18 H 4.530232 4.177602 0.000000 19 H 4.176231 4.531474 1.748298 0.000000 20 O 6.945005 6.654603 2.622221 3.286997 0.000000 21 C 7.478296 7.328120 3.155671 3.490502 1.427371 22 C 7.661573 7.843907 3.872899 3.494884 2.317658 23 O 6.634738 6.937626 3.314310 2.630334 2.288205 24 H 8.630703 8.804040 4.820324 4.500688 2.824979 25 H 7.755854 8.088111 4.283868 3.626920 3.245858 26 H 8.482767 8.216982 4.051518 4.565086 2.059069 27 H 6.962291 6.792277 2.727798 3.127927 2.076519 28 H 4.973624 5.273438 3.068837 2.523416 3.366904 29 H 5.268898 4.966457 2.520041 3.068769 2.726222 21 22 23 24 25 21 C 0.000000 22 C 1.523978 0.000000 23 O 2.300122 1.423658 0.000000 24 H 2.182159 1.096153 2.084937 0.000000 25 H 2.203642 1.089542 2.046023 1.781471 0.000000 26 H 1.091250 2.199287 3.233334 2.421088 2.812098 27 H 1.095472 2.179138 2.798882 3.061874 2.422622 28 H 4.258573 4.010470 2.651793 4.581363 4.610143 29 H 3.992244 4.348166 3.335804 4.901103 5.146352 26 27 28 29 26 H 0.000000 27 H 1.782385 0.000000 28 H 5.220401 4.524594 0.000000 29 H 4.781619 4.259540 1.749391 0.000000 Stoichiometry C9H16O4 Framework group C1[X(C9H16O4)] Deg. of freedom 81 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 0.398460 0.011245 0.004578 2 6 0 -0.687429 1.079222 0.003885 3 6 0 -2.104688 0.511860 0.023411 4 6 0 -3.156282 1.613992 0.095354 5 1 0 -4.158627 1.186364 0.047427 6 1 0 -3.062128 2.160386 1.034914 7 1 0 -3.031278 2.311791 -0.734280 8 6 0 1.793641 0.590821 -0.009381 9 8 0 2.070251 1.765443 -0.024646 10 8 0 2.721793 -0.390018 -0.004074 11 6 0 4.104436 0.038285 -0.018173 12 6 0 4.970080 -1.202659 -0.009614 13 1 0 6.024031 -0.915603 -0.019910 14 1 0 4.787355 -1.802233 0.883994 15 1 0 4.775614 -1.822646 -0.886663 16 1 0 4.271023 0.648051 -0.907810 17 1 0 4.282728 0.668345 0.854894 18 1 0 0.312056 -0.629796 0.885703 19 1 0 0.300825 -0.646700 -0.862478 20 8 0 -2.283867 -0.369416 1.149195 21 6 0 -2.662692 -1.662076 0.677062 22 6 0 -3.110489 -1.398856 -0.755664 23 8 0 -2.291792 -0.298660 -1.137902 24 1 0 -4.173019 -1.134369 -0.806938 25 1 0 -2.913658 -2.224530 -1.438760 26 1 0 -3.456604 -2.053732 1.315134 27 1 0 -1.804386 -2.341902 0.711784 28 1 0 -0.586616 1.715470 -0.877781 29 1 0 -0.568615 1.731310 0.871445 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7300597 0.3285005 0.2979444 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 851.2469024386 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 447 RedAO= T EigKep= 2.58D-06 NBF= 447 NBsUse= 447 1.00D-06 EigRej= -1.00D+00 NBFU= 447 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379803/Gau-2662891.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000177 0.000005 0.000072 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -653.703669877 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0040 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 -0.000003138 -0.000046084 -0.000007692 2 6 -0.000005878 0.000010661 -0.000007471 3 6 -0.000018467 0.000080780 -0.000020555 4 6 -0.000022863 -0.000062085 -0.000003747 5 1 -0.000000142 -0.000002359 -0.000006835 6 1 -0.000007358 0.000015663 0.000003176 7 1 0.000009881 0.000017108 0.000007235 8 6 -0.000002241 -0.000075764 0.000000942 9 8 -0.000001115 0.000042909 0.000002059 10 8 0.000002388 0.000020528 0.000001745 11 6 -0.000000804 0.000001838 0.000001251 12 6 0.000000420 0.000000965 -0.000001254 13 1 0.000000119 -0.000000026 0.000000097 14 1 -0.000000239 0.000000100 0.000000070 15 1 -0.000000042 0.000000066 0.000000486 16 1 0.000001761 0.000000157 0.000000916 17 1 -0.000001509 -0.000000086 -0.000000903 18 1 0.000006374 0.000029646 -0.000032210 19 1 -0.000007407 0.000038956 0.000024334 20 8 0.000008384 -0.000019606 0.000060757 21 6 -0.000007282 0.000000356 -0.000017813 22 6 -0.000015696 0.000014696 -0.000013674 23 8 0.000061108 -0.000047125 0.000005962 24 1 -0.000003291 0.000007190 0.000003704 25 1 0.000001636 -0.000002618 0.000002444 26 1 -0.000009563 0.000014494 -0.000009386 27 1 0.000002144 -0.000017079 0.000000587 28 1 -0.000026958 -0.000013348 0.000017704 29 1 0.000039776 -0.000009932 -0.000011930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080780 RMS 0.000021976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050992 RMS 0.000013256 Search for a local minimum. Step number 6 out of a maximum of 161 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= -5.09D-06 DEPred=-5.12D-06 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 4.03D-02 DXNew= 1.3962D-01 1.2076D-01 Trust test= 9.92D-01 RLast= 4.03D-02 DXMaxT set to 1.21D-01 ITU= 1 -1 -1 1 1 0 Eigenvalues --- 0.00223 0.00443 0.00462 0.00593 0.00615 Eigenvalues --- 0.00837 0.01063 0.01342 0.02347 0.03735 Eigenvalues --- 0.03995 0.04624 0.04861 0.05015 0.05120 Eigenvalues --- 0.05316 0.05397 0.05503 0.05661 0.05665 Eigenvalues --- 0.05672 0.05680 0.05733 0.05831 0.06045 Eigenvalues --- 0.08197 0.08546 0.09131 0.09571 0.10385 Eigenvalues --- 0.10986 0.11091 0.11281 0.11819 0.12089 Eigenvalues --- 0.13453 0.13629 0.14178 0.15954 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16030 0.19553 Eigenvalues --- 0.21924 0.21930 0.22079 0.22425 0.25000 Eigenvalues --- 0.25000 0.25007 0.28369 0.29847 0.30000 Eigenvalues --- 0.30193 0.31044 0.31263 0.34112 0.34191 Eigenvalues --- 0.34462 0.34538 0.34565 0.34606 0.34638 Eigenvalues --- 0.34638 0.34658 0.34659 0.34665 0.34667 Eigenvalues --- 0.34686 0.34722 0.34863 0.35281 0.36895 Eigenvalues --- 0.37936 0.38571 0.40938 0.41588 0.54940 Eigenvalues --- 1.01457 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-5.02718889D-07. 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 6 DidBck=F Rises=F RFO-DIIS coefs: 0.98958 -0.11418 0.12461 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00184269 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000186 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 2.87818 0.00001 -0.00000 0.00003 0.00003 2.87820 R2 2.85507 -0.00000 0.00000 -0.00001 -0.00000 2.85507 R3 2.06558 0.00004 0.00002 0.00008 0.00009 2.06568 R4 2.06509 -0.00004 -0.00002 -0.00009 -0.00011 2.06498 R5 2.88510 0.00000 -0.00003 0.00002 -0.00001 2.88509 R6 2.06345 0.00003 -0.00000 0.00008 0.00007 2.06352 R7 2.06318 -0.00003 0.00000 -0.00008 -0.00008 2.06310 R8 2.88189 -0.00000 0.00002 -0.00001 0.00001 2.88190 R9 2.72287 -0.00003 -0.00005 -0.00003 -0.00008 2.72280 R10 2.69946 0.00005 0.00002 0.00011 0.00014 2.69960 R11 2.06132 -0.00000 -0.00000 -0.00001 -0.00001 2.06132 R12 2.06161 0.00002 0.00001 0.00004 0.00005 2.06166 R13 2.06218 -0.00002 -0.00001 -0.00003 -0.00004 2.06213 R14 2.28061 0.00000 -0.00000 0.00000 0.00000 2.28061 R15 2.55186 -0.00000 -0.00000 -0.00000 -0.00000 2.55185 R16 2.73544 -0.00000 -0.00000 0.00000 -0.00000 2.73544 R17 2.85927 0.00000 0.00000 0.00000 0.00000 2.85927 R18 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R19 2.06232 0.00000 -0.00000 0.00000 0.00000 2.06232 R20 2.06432 -0.00000 -0.00000 -0.00000 -0.00000 2.06432 R21 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R22 2.06267 -0.00000 -0.00000 -0.00000 -0.00000 2.06267 R23 2.69734 -0.00000 0.00001 -0.00003 -0.00002 2.69732 R24 2.87990 -0.00000 0.00001 -0.00005 -0.00004 2.87986 R25 2.06216 -0.00000 0.00000 -0.00001 -0.00000 2.06216 R26 2.07014 -0.00000 -0.00000 -0.00000 -0.00001 2.07014 R27 2.69032 -0.00001 0.00000 -0.00001 -0.00001 2.69032 R28 2.07143 0.00000 -0.00000 0.00000 0.00000 2.07143 R29 2.05894 0.00000 0.00000 0.00000 0.00000 2.05894 A1 1.97077 -0.00001 -0.00002 -0.00003 -0.00005 1.97072 A2 1.93397 0.00003 0.00002 0.00015 0.00017 1.93414 A3 1.93705 -0.00001 0.00002 -0.00009 -0.00007 1.93697 A4 1.88117 -0.00002 -0.00002 -0.00021 -0.00023 1.88094 A5 1.88193 0.00002 0.00003 0.00021 0.00023 1.88216 A6 1.85400 -0.00001 -0.00003 -0.00003 -0.00005 1.85395 A7 1.98368 0.00003 0.00002 0.00011 0.00013 1.98381 A8 1.92103 -0.00001 -0.00001 0.00005 0.00004 1.92107 A9 1.91862 0.00000 0.00000 -0.00004 -0.00003 1.91859 A10 1.88869 0.00000 0.00026 -0.00000 0.00025 1.88895 A11 1.88895 -0.00003 -0.00027 -0.00013 -0.00040 1.88855 A12 1.85829 0.00001 0.00000 0.00000 0.00001 1.85829 A13 1.95212 -0.00001 -0.00001 -0.00006 -0.00008 1.95204 A14 1.93127 -0.00002 -0.00023 0.00000 -0.00022 1.93105 A15 1.89869 0.00003 0.00020 0.00010 0.00030 1.89899 A16 1.89590 0.00002 0.00016 -0.00002 0.00014 1.89604 A17 1.93701 -0.00002 -0.00012 -0.00005 -0.00017 1.93684 A18 1.84612 -0.00001 0.00000 0.00003 0.00003 1.84615 A19 1.92649 -0.00001 -0.00001 -0.00007 -0.00008 1.92641 A20 1.92098 -0.00001 0.00009 -0.00009 0.00000 1.92098 A21 1.92546 0.00002 -0.00007 0.00018 0.00011 1.92557 A22 1.88966 0.00001 -0.00004 0.00002 -0.00002 1.88964 A23 1.89921 -0.00000 0.00003 -0.00003 -0.00000 1.89920 A24 1.90139 -0.00001 -0.00000 -0.00001 -0.00001 1.90138 A25 2.19585 0.00000 0.00000 0.00000 0.00000 2.19585 A26 1.93482 -0.00000 -0.00000 -0.00001 -0.00001 1.93481 A27 2.15251 0.00000 0.00000 0.00001 0.00001 2.15253 A28 2.02814 -0.00000 0.00000 -0.00000 -0.00000 2.02813 A29 1.87941 -0.00000 -0.00000 -0.00000 -0.00000 1.87941 A30 1.89554 -0.00000 -0.00001 -0.00000 -0.00001 1.89553 A31 1.89555 0.00000 0.00001 0.00000 0.00001 1.89556 A32 1.95576 0.00000 0.00000 -0.00000 0.00000 1.95576 A33 1.95574 -0.00000 -0.00000 0.00000 0.00000 1.95574 A34 1.88035 -0.00000 0.00000 0.00000 0.00000 1.88035 A35 1.91390 0.00000 0.00000 0.00000 0.00000 1.91390 A36 1.93839 0.00000 0.00000 -0.00000 0.00000 1.93839 A37 1.93840 -0.00000 -0.00000 -0.00000 -0.00000 1.93839 A38 1.88975 -0.00000 0.00000 -0.00000 0.00000 1.88975 A39 1.88975 0.00000 0.00000 0.00000 0.00000 1.88976 A40 1.89230 0.00000 0.00000 0.00000 0.00000 1.89230 A41 1.90548 0.00001 0.00003 -0.00002 0.00000 1.90548 A42 1.80548 -0.00001 0.00002 -0.00015 -0.00012 1.80535 A43 1.90150 -0.00001 0.00003 -0.00010 -0.00006 1.90144 A44 1.92153 0.00002 -0.00005 0.00015 0.00011 1.92164 A45 1.98005 0.00001 -0.00000 0.00011 0.00011 1.98016 A46 1.94680 -0.00001 -0.00000 -0.00004 -0.00005 1.94675 A47 1.90578 -0.00000 -0.00001 0.00002 0.00001 1.90579 A48 1.78945 0.00001 0.00004 -0.00005 -0.00001 1.78944 A49 1.95031 -0.00001 0.00000 -0.00004 -0.00004 1.95027 A50 1.98826 0.00000 -0.00002 0.00005 0.00004 1.98830 A51 1.93735 0.00000 -0.00001 0.00003 0.00001 1.93737 A52 1.88959 -0.00001 0.00000 -0.00002 -0.00002 1.88956 A53 1.90566 0.00000 -0.00001 0.00003 0.00002 1.90568 A54 1.87081 -0.00001 -0.00004 -0.00001 -0.00005 1.87076 D1 -3.13765 0.00002 0.00014 0.00063 0.00078 -3.13688 D2 1.02399 0.00000 -0.00019 0.00052 0.00033 1.02432 D3 -1.01755 0.00000 -0.00019 0.00051 0.00032 -1.01723 D4 -1.02540 0.00001 0.00012 0.00044 0.00056 -1.02484 D5 3.13624 -0.00001 -0.00022 0.00033 0.00012 3.13636 D6 1.09470 -0.00001 -0.00021 0.00032 0.00011 1.09481 D7 1.03007 0.00001 0.00011 0.00045 0.00056 1.03064 D8 -1.09147 -0.00001 -0.00023 0.00034 0.00012 -1.09135 D9 -3.13301 -0.00001 -0.00022 0.00033 0.00010 -3.13290 D10 -0.00453 0.00003 0.00041 0.00043 0.00084 -0.00369 D11 3.13827 -0.00001 -0.00104 0.00119 0.00015 3.13842 D12 -2.14651 0.00002 0.00041 0.00041 0.00082 -2.14569 D13 0.99628 -0.00002 -0.00104 0.00117 0.00013 0.99641 D14 2.14189 0.00002 0.00043 0.00045 0.00088 2.14277 D15 -0.99850 -0.00001 -0.00101 0.00121 0.00019 -0.99830 D16 3.08978 0.00001 0.00122 0.00118 0.00240 3.09217 D17 0.97342 0.00000 0.00119 0.00124 0.00242 0.97584 D18 -1.04754 0.00000 0.00119 0.00115 0.00234 -1.04520 D19 -1.05395 0.00002 0.00141 0.00131 0.00272 -1.05123 D20 3.11288 0.00001 0.00137 0.00137 0.00274 3.11562 D21 1.09192 0.00001 0.00138 0.00128 0.00266 1.09458 D22 0.95321 0.00001 0.00140 0.00125 0.00265 0.95586 D23 -1.16315 0.00001 0.00137 0.00131 0.00268 -1.16047 D24 3.09908 0.00000 0.00137 0.00122 0.00259 3.10167 D25 3.08222 0.00001 0.00114 -0.00069 0.00045 3.08268 D26 -1.11611 0.00001 0.00114 -0.00076 0.00038 -1.11573 D27 0.98264 0.00001 0.00116 -0.00072 0.00044 0.98308 D28 -1.06428 -0.00000 0.00096 -0.00074 0.00022 -1.06406 D29 1.02058 -0.00001 0.00096 -0.00081 0.00015 1.02072 D30 3.11933 -0.00000 0.00097 -0.00077 0.00020 3.11953 D31 0.95826 -0.00001 0.00098 -0.00074 0.00024 0.95851 D32 3.04312 -0.00001 0.00098 -0.00082 0.00017 3.04329 D33 -1.14132 -0.00001 0.00100 -0.00077 0.00023 -1.14109 D34 -2.12196 -0.00001 -0.00047 0.00109 0.00061 -2.12134 D35 2.01195 0.00000 -0.00042 0.00118 0.00076 2.01271 D36 -0.06852 0.00002 -0.00035 0.00123 0.00087 -0.06764 D37 2.50872 -0.00002 0.00004 -0.00064 -0.00060 2.50812 D38 -1.61954 -0.00002 0.00008 -0.00069 -0.00061 -1.62015 D39 0.43356 -0.00001 0.00020 -0.00071 -0.00051 0.43305 D40 3.14019 0.00002 0.00068 -0.00031 0.00037 3.14056 D41 -0.00024 -0.00002 -0.00073 0.00043 -0.00030 -0.00054 D42 -3.14146 -0.00000 -0.00000 0.00003 0.00003 -3.14143 D43 -1.02005 0.00000 -0.00000 0.00003 0.00002 -1.02002 D44 1.02032 0.00000 -0.00000 0.00003 0.00003 1.02035 D45 3.14159 -0.00000 -0.00002 0.00001 -0.00001 3.14158 D46 -1.05367 -0.00000 -0.00002 0.00001 -0.00001 -1.05367 D47 1.05366 -0.00000 -0.00002 0.00001 -0.00001 1.05365 D48 1.05813 0.00000 -0.00001 0.00002 0.00000 1.05813 D49 -3.13713 0.00000 -0.00001 0.00002 0.00001 -3.13713 D50 -1.02981 0.00000 -0.00001 0.00002 0.00000 -1.02980 D51 -1.05812 0.00000 -0.00001 0.00001 0.00000 -1.05812 D52 1.02980 0.00000 -0.00001 0.00001 0.00000 1.02981 D53 3.13713 0.00000 -0.00001 0.00001 0.00000 3.13713 D54 -0.29098 -0.00002 0.00035 -0.00122 -0.00087 -0.29185 D55 -2.40238 -0.00002 0.00032 -0.00122 -0.00090 -2.40328 D56 1.79133 -0.00002 0.00034 -0.00128 -0.00094 1.79039 D57 0.54045 0.00001 -0.00021 0.00078 0.00056 0.54102 D58 -1.53545 0.00001 -0.00022 0.00079 0.00057 -1.53488 D59 2.57777 0.00001 -0.00020 0.00075 0.00055 2.57832 D60 2.59784 0.00000 -0.00016 0.00062 0.00047 2.59831 D61 0.52194 -0.00000 -0.00017 0.00064 0.00047 0.52242 D62 -1.64803 -0.00000 -0.00014 0.00059 0.00045 -1.64757 D63 -1.52438 0.00000 -0.00017 0.00070 0.00053 -1.52386 D64 2.68290 -0.00000 -0.00018 0.00071 0.00053 2.68344 D65 0.51293 -0.00000 -0.00016 0.00067 0.00051 0.51345 D66 -0.60156 0.00000 0.00001 -0.00004 -0.00003 -0.60159 D67 1.48342 -0.00000 0.00003 -0.00010 -0.00007 1.48334 D68 -2.70836 -0.00000 0.00001 -0.00007 -0.00006 -2.70842 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.007235 0.001800 NO RMS Displacement 0.001843 0.001200 NO Predicted change in Energy=-2.513605D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000296 0.004939 0.001133 2 6 0 0.000076 -0.024827 1.523922 3 6 0 1.397950 -0.003798 2.137434 4 6 0 1.348352 0.035214 3.661164 5 1 0 2.356457 -0.010581 4.075259 6 1 0 0.882558 0.962891 3.996859 7 1 0 0.772153 -0.808983 4.043417 8 6 0 -1.390992 -0.009854 -0.587708 9 8 0 -2.422323 -0.045194 0.038063 10 8 0 -1.342402 0.021442 -1.936853 11 6 0 -2.617039 0.009834 -2.622789 12 6 0 -2.339186 0.048843 -4.109609 13 1 0 -3.282696 0.041195 -4.660109 14 1 0 -1.790932 0.952329 -4.382631 15 1 0 -1.753558 -0.817651 -4.422087 16 1 0 -3.161275 -0.890003 -2.331040 17 1 0 -3.198481 0.872027 -2.291788 18 1 0 0.510118 0.897857 -0.369905 19 1 0 0.545577 -0.849652 -0.406823 20 8 0 2.139968 1.140029 1.671496 21 6 0 3.331802 0.694082 1.024954 22 6 0 3.473738 -0.747339 1.498873 23 8 0 2.119518 -1.148126 1.678459 24 1 0 4.030832 -0.812132 2.440681 25 1 0 3.931704 -1.410416 0.765593 26 1 0 4.160952 1.334980 1.329229 27 1 0 3.213642 0.750091 -0.062683 28 1 0 -0.516342 -0.918179 1.881174 29 1 0 -0.555970 0.830479 1.912724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523080 0.000000 3 C 2.552900 1.526726 0.000000 4 C 3.900512 2.527697 1.525036 0.000000 5 H 4.706404 3.473047 2.161931 1.090802 0.000000 6 H 4.202605 2.805313 2.158142 1.090981 1.768099 7 H 4.195032 2.749337 2.161646 1.091234 1.774395 8 C 1.510839 2.528690 3.899312 5.055585 5.982193 9 O 2.423419 2.841867 4.359307 5.229848 6.255948 10 O 2.357732 3.712325 4.910192 6.211130 7.058901 11 C 3.706135 4.903642 6.227363 7.430547 8.342657 12 C 4.730042 6.100348 7.279732 8.601339 9.436348 13 H 5.701449 7.001656 8.253306 9.523141 10.397566 14 H 4.829434 6.248993 7.320820 8.683251 9.469105 15 H 4.828823 6.249706 7.322683 8.699895 9.473567 16 H 4.029328 5.059980 6.445087 7.556405 8.500554 17 H 4.030075 5.059126 6.443001 7.537346 8.495624 18 H 1.093110 2.167503 2.808554 4.206697 4.898337 19 H 1.092742 2.169259 2.813406 4.239806 4.906362 20 O 2.942233 2.440862 1.440843 2.409574 2.673733 21 C 3.552754 3.444735 2.337612 3.364192 3.279056 22 C 3.856675 3.548095 2.295541 3.131319 2.903256 23 O 2.938381 2.403688 1.428568 2.434361 2.663607 24 H 4.781654 4.208003 2.770817 3.066476 2.473431 25 H 4.247775 4.237053 3.206311 4.141000 3.923624 26 H 4.565513 4.381767 3.174855 3.877891 3.550693 27 H 3.299229 3.666718 2.950525 4.225800 4.293711 28 H 2.157224 1.091967 2.136885 2.748528 3.727025 29 H 2.155256 1.091743 2.136427 2.704797 3.723731 6 7 8 9 10 6 H 0.000000 7 H 1.775921 0.000000 8 C 5.208984 5.173501 0.000000 9 O 5.254573 5.179856 1.206848 0.000000 10 O 6.406693 6.397232 1.350383 2.251881 0.000000 11 C 7.548195 7.522991 2.375950 2.668535 1.447530 12 C 8.770972 8.768587 3.647781 4.149571 2.390648 13 H 9.651008 9.639293 4.490613 4.777083 3.343838 14 H 8.795654 8.981643 3.935377 4.575615 2.655101 15 H 8.999894 8.834254 3.935284 4.575684 2.655092 16 H 7.734863 7.490802 2.635863 2.621527 2.072297 17 H 7.497348 7.663325 2.636024 2.621435 2.072318 18 H 4.383100 4.739132 2.117922 3.107249 2.579779 19 H 4.774022 4.456189 2.118556 3.107009 2.581523 20 O 2.649485 3.360888 4.346712 4.988723 5.137930 21 C 3.860476 4.233453 5.039939 5.884763 5.574309 22 C 3.984851 3.711747 5.344464 6.114777 5.965772 23 O 3.370674 2.742889 4.330687 4.953350 5.140356 24 H 3.934975 3.631495 6.261865 6.928490 6.980637 25 H 5.036959 4.592234 5.667811 6.539632 6.096690 26 H 4.242944 4.842247 6.025555 6.849198 6.532961 27 H 4.686055 5.025100 4.696362 5.692691 4.980058 28 H 3.157763 2.519412 2.772263 2.791401 4.017785 29 H 2.535846 2.998600 2.766872 2.786473 4.011516 11 12 13 14 15 11 C 0.000000 12 C 1.513062 0.000000 13 H 2.143538 1.092392 0.000000 14 H 2.160508 1.091519 1.769893 0.000000 15 H 2.160511 1.091520 1.769897 1.770815 0.000000 16 H 1.091337 2.172686 2.511261 3.079132 2.521781 17 H 1.091335 2.172669 2.511237 2.521759 3.079121 18 H 3.955147 4.777525 5.790091 4.625989 4.948472 19 H 3.956181 4.779098 5.791349 4.951107 4.627028 20 O 6.507483 7.394233 8.408444 7.220780 7.491583 21 C 7.011628 7.677250 8.746301 7.453259 7.603715 22 C 7.393171 8.116591 9.176287 8.074510 7.898565 23 O 6.502044 7.403682 8.412838 7.512679 7.233712 24 H 8.396937 9.177402 10.229226 9.141326 8.975343 25 H 7.508947 8.075958 9.142920 8.052039 7.719171 26 H 7.957112 8.572451 9.641263 8.258129 8.526013 27 H 6.410847 6.906754 7.990073 6.614273 6.792297 28 H 5.055672 6.336195 7.166693 6.660228 6.424322 29 H 5.048994 6.329242 7.159618 6.416500 6.654351 16 17 18 19 20 16 H 0.000000 17 H 1.762860 0.000000 18 H 4.530079 4.177082 0.000000 19 H 4.176720 4.531583 1.748259 0.000000 20 O 6.945826 6.654208 2.623428 3.289426 0.000000 21 C 7.478774 7.326461 3.154212 3.492299 1.427359 22 C 7.662374 7.842828 3.870664 3.495178 2.317519 23 O 6.635471 6.937218 3.312402 2.629596 2.288257 24 H 8.631441 8.803160 4.818597 4.500743 2.824525 25 H 7.756952 8.086820 4.280739 3.626964 3.245881 26 H 8.483109 8.215069 4.050521 4.566994 2.059012 27 H 6.962393 6.789631 2.724933 3.129885 2.076584 28 H 4.973853 5.273739 3.069033 2.523351 3.366922 29 H 5.268511 4.966137 2.520214 3.068639 2.724352 21 22 23 24 25 21 C 0.000000 22 C 1.523955 0.000000 23 O 2.300094 1.423655 0.000000 24 H 2.182111 1.096155 2.084945 0.000000 25 H 2.203648 1.089542 2.046005 1.781485 0.000000 26 H 1.091249 2.199340 3.233455 2.421229 2.812017 27 H 1.095469 2.179083 2.798555 3.061890 2.422694 28 H 4.259191 4.011992 2.653626 4.582694 4.612151 29 H 3.990177 4.347336 3.335865 4.900578 5.145555 26 27 28 29 26 H 0.000000 27 H 1.782389 0.000000 28 H 5.220963 4.524874 0.000000 29 H 4.779576 4.256603 1.749391 0.000000 Stoichiometry C9H16O4 Framework group C1[X(C9H16O4)] Deg. of freedom 81 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 0.398415 0.011128 0.003226 2 6 0 -0.687491 1.079108 0.003606 3 6 0 -2.104812 0.511897 0.022695 4 6 0 -3.156286 1.614297 0.092352 5 1 0 -4.158630 1.186656 0.044611 6 1 0 -3.062567 2.162151 1.031134 7 1 0 -3.030863 2.310807 -0.738270 8 6 0 1.793571 0.590801 -0.009206 9 8 0 2.070131 1.765467 -0.021768 10 8 0 2.721758 -0.390008 -0.005107 11 6 0 4.104392 0.038377 -0.017451 12 6 0 4.970077 -1.202550 -0.010675 13 1 0 6.024024 -0.915437 -0.019713 14 1 0 4.786774 -1.803834 0.881665 15 1 0 4.776222 -1.820868 -0.889036 16 1 0 4.271550 0.649842 -0.905812 17 1 0 4.282074 0.666781 0.856934 18 1 0 0.311872 -0.631220 0.883447 19 1 0 0.301012 -0.645583 -0.864719 20 8 0 -2.284698 -0.367804 1.149546 21 6 0 -2.662364 -1.661336 0.678913 22 6 0 -3.109973 -1.400062 -0.754203 23 8 0 -2.291467 -0.300167 -1.137700 24 1 0 -4.172559 -1.135888 -0.805952 25 1 0 -2.912835 -2.226540 -1.436240 26 1 0 -3.456096 -2.052799 1.317326 27 1 0 -1.803574 -2.340498 0.714574 28 1 0 -0.586497 1.716507 -0.877255 29 1 0 -0.568878 1.730057 0.871995 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7299610 0.3285115 0.2979500 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 851.2485391933 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 447 RedAO= T EigKep= 2.58D-06 NBF= 447 NBsUse= 447 1.00D-06 EigRej= -1.00D+00 NBFU= 447 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379803/Gau-2662891.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000207 0.000018 -0.000015 Ang= 0.02 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) = -653.703670228 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0040 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 0.000000176 -0.000031182 0.000005086 2 6 0.000000640 -0.000010051 -0.000007031 3 6 -0.000030465 0.000030514 -0.000022315 4 6 -0.000007106 -0.000008810 -0.000003850 5 1 0.000002142 -0.000000594 -0.000003115 6 1 -0.000002499 0.000004194 0.000001489 7 1 0.000004061 0.000006286 -0.000000947 8 6 -0.000005168 0.000002942 0.000000533 9 8 0.000002153 0.000008772 -0.000001613 10 8 0.000000503 -0.000004908 0.000000950 11 6 -0.000000859 0.000000831 -0.000000421 12 6 -0.000000092 0.000000046 -0.000000410 13 1 0.000000074 0.000000115 0.000000006 14 1 -0.000000212 0.000000236 0.000000082 15 1 0.000000006 0.000000191 0.000000119 16 1 0.000000522 0.000000007 0.000000059 17 1 -0.000000244 -0.000000023 0.000000055 18 1 -0.000003018 0.000014234 -0.000007152 19 1 0.000000451 0.000015245 0.000003879 20 8 0.000014128 -0.000007360 0.000054764 21 6 -0.000003246 -0.000009177 -0.000002783 22 6 -0.000001220 0.000008388 -0.000021392 23 8 0.000035262 -0.000019576 0.000010117 24 1 -0.000002997 0.000005531 0.000005010 25 1 0.000004238 -0.000001483 0.000001661 26 1 -0.000008692 0.000008511 -0.000008163 27 1 -0.000000550 -0.000013499 -0.000003451 28 1 -0.000009905 -0.000001029 -0.000000460 29 1 0.000011917 0.000001644 -0.000000708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054764 RMS 0.000011121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028937 RMS 0.000006315 Search for a local minimum. Step number 7 out of a maximum of 161 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= -3.51D-07 DEPred=-2.51D-07 R= 1.40D+00 Trust test= 1.40D+00 RLast= 8.54D-03 DXMaxT set to 1.21D-01 ITU= 0 1 -1 -1 1 1 0 Eigenvalues --- 0.00253 0.00343 0.00465 0.00575 0.00593 Eigenvalues --- 0.00727 0.01063 0.01256 0.02347 0.03658 Eigenvalues --- 0.03912 0.04605 0.04862 0.05017 0.05237 Eigenvalues --- 0.05318 0.05407 0.05510 0.05662 0.05665 Eigenvalues --- 0.05672 0.05680 0.05730 0.05831 0.06041 Eigenvalues --- 0.08171 0.08563 0.09163 0.09562 0.10257 Eigenvalues --- 0.10986 0.11090 0.11281 0.11633 0.12049 Eigenvalues --- 0.13419 0.13629 0.14093 0.15950 0.15994 Eigenvalues --- 0.16000 0.16000 0.16001 0.16028 0.19525 Eigenvalues --- 0.21926 0.21931 0.21947 0.22527 0.25000 Eigenvalues --- 0.25001 0.25013 0.28365 0.29848 0.30068 Eigenvalues --- 0.30241 0.31044 0.31268 0.34112 0.34191 Eigenvalues --- 0.34447 0.34538 0.34557 0.34603 0.34638 Eigenvalues --- 0.34638 0.34658 0.34659 0.34664 0.34673 Eigenvalues --- 0.34689 0.34726 0.34866 0.35160 0.36906 Eigenvalues --- 0.37694 0.38572 0.40716 0.41427 0.54940 Eigenvalues --- 1.01461 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-2.91531547D-07. 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: 2.06809 -1.43635 0.19492 0.17334 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00163530 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87820 -0.00000 0.00003 -0.00004 -0.00000 2.87820 R2 2.85507 0.00000 -0.00001 0.00002 0.00002 2.85509 R3 2.06568 0.00001 0.00008 -0.00000 0.00008 2.06576 R4 2.06498 -0.00001 -0.00009 0.00001 -0.00008 2.06491 R5 2.88509 0.00001 0.00004 -0.00001 0.00003 2.88512 R6 2.06352 0.00001 0.00008 -0.00004 0.00004 2.06356 R7 2.06310 -0.00000 -0.00008 0.00004 -0.00004 2.06306 R8 2.88190 -0.00001 -0.00002 -0.00002 -0.00004 2.88186 R9 2.72280 -0.00002 -0.00001 -0.00004 -0.00005 2.72275 R10 2.69960 0.00003 0.00011 0.00008 0.00019 2.69979 R11 2.06132 0.00000 -0.00001 0.00001 0.00000 2.06132 R12 2.06166 0.00001 0.00003 -0.00000 0.00003 2.06169 R13 2.06213 -0.00001 -0.00003 -0.00001 -0.00004 2.06209 R14 2.28061 -0.00000 0.00000 -0.00001 -0.00001 2.28061 R15 2.55185 -0.00000 -0.00000 0.00000 -0.00000 2.55185 R16 2.73544 0.00000 0.00000 0.00000 0.00001 2.73544 R17 2.85927 0.00000 0.00000 0.00000 0.00000 2.85927 R18 2.06233 -0.00000 -0.00000 -0.00000 -0.00000 2.06233 R19 2.06232 0.00000 0.00000 0.00000 0.00000 2.06233 R20 2.06432 -0.00000 -0.00000 -0.00000 -0.00000 2.06432 R21 2.06267 0.00000 -0.00000 0.00000 -0.00000 2.06267 R22 2.06267 -0.00000 -0.00000 -0.00000 -0.00000 2.06267 R23 2.69732 0.00000 -0.00003 0.00000 -0.00003 2.69729 R24 2.87986 -0.00001 -0.00006 -0.00009 -0.00015 2.87971 R25 2.06216 -0.00000 -0.00001 -0.00002 -0.00002 2.06214 R26 2.07014 0.00000 -0.00000 0.00002 0.00002 2.07015 R27 2.69032 -0.00000 -0.00001 0.00002 0.00001 2.69033 R28 2.07143 0.00000 0.00000 0.00001 0.00001 2.07145 R29 2.05894 0.00000 0.00000 0.00001 0.00001 2.05894 A1 1.97072 -0.00000 -0.00002 -0.00001 -0.00003 1.97069 A2 1.93414 0.00001 0.00014 -0.00013 0.00001 1.93415 A3 1.93697 -0.00000 -0.00009 0.00016 0.00007 1.93704 A4 1.88094 -0.00001 -0.00016 -0.00013 -0.00029 1.88065 A5 1.88216 0.00001 0.00015 0.00010 0.00025 1.88241 A6 1.85395 -0.00000 -0.00002 0.00001 -0.00001 1.85394 A7 1.98381 0.00002 0.00010 0.00004 0.00014 1.98395 A8 1.92107 -0.00001 0.00000 -0.00001 -0.00000 1.92107 A9 1.91859 -0.00000 0.00001 -0.00006 -0.00005 1.91854 A10 1.88895 0.00001 -0.00013 0.00028 0.00015 1.88909 A11 1.88855 -0.00002 0.00001 -0.00027 -0.00026 1.88829 A12 1.85829 0.00000 0.00000 0.00001 0.00001 1.85831 A13 1.95204 -0.00000 -0.00006 0.00002 -0.00004 1.95200 A14 1.93105 -0.00000 0.00011 -0.00007 0.00004 1.93109 A15 1.89899 0.00002 0.00002 0.00019 0.00021 1.89919 A16 1.89604 0.00000 -0.00006 -0.00010 -0.00015 1.89589 A17 1.93684 -0.00001 -0.00003 -0.00005 -0.00007 1.93677 A18 1.84615 -0.00000 0.00002 0.00000 0.00003 1.84618 A19 1.92641 -0.00001 -0.00007 -0.00003 -0.00010 1.92631 A20 1.92098 0.00000 -0.00012 0.00007 -0.00006 1.92093 A21 1.92557 0.00000 0.00021 -0.00007 0.00013 1.92570 A22 1.88964 0.00000 0.00004 -0.00000 0.00003 1.88967 A23 1.89920 0.00000 -0.00004 0.00003 -0.00001 1.89919 A24 1.90138 -0.00000 -0.00001 0.00001 -0.00000 1.90137 A25 2.19585 0.00000 0.00000 -0.00000 0.00000 2.19585 A26 1.93481 0.00000 -0.00001 0.00001 -0.00000 1.93480 A27 2.15253 -0.00000 0.00001 -0.00001 0.00000 2.15253 A28 2.02813 -0.00000 -0.00000 0.00000 0.00000 2.02814 A29 1.87941 0.00000 -0.00000 0.00000 0.00000 1.87941 A30 1.89553 -0.00000 -0.00001 0.00000 -0.00001 1.89552 A31 1.89556 -0.00000 0.00001 -0.00001 0.00000 1.89556 A32 1.95576 0.00000 0.00000 0.00000 0.00000 1.95577 A33 1.95574 -0.00000 0.00000 -0.00000 -0.00000 1.95574 A34 1.88035 0.00000 0.00000 0.00000 0.00000 1.88035 A35 1.91390 0.00000 0.00000 0.00000 0.00000 1.91390 A36 1.93839 0.00000 0.00000 -0.00000 -0.00000 1.93839 A37 1.93839 -0.00000 -0.00000 0.00000 -0.00000 1.93839 A38 1.88975 -0.00000 0.00000 -0.00000 -0.00000 1.88975 A39 1.88976 0.00000 0.00000 0.00000 0.00000 1.88976 A40 1.89230 0.00000 0.00000 0.00000 0.00000 1.89230 A41 1.90548 0.00000 -0.00004 -0.00003 -0.00006 1.90541 A42 1.80535 0.00000 -0.00015 -0.00006 -0.00021 1.80514 A43 1.90144 -0.00001 -0.00011 -0.00004 -0.00015 1.90129 A44 1.92164 0.00001 0.00018 0.00006 0.00023 1.92187 A45 1.98016 0.00001 0.00010 0.00011 0.00021 1.98036 A46 1.94675 -0.00001 -0.00004 -0.00008 -0.00012 1.94663 A47 1.90579 0.00000 0.00002 0.00002 0.00004 1.90583 A48 1.78944 -0.00000 -0.00007 -0.00006 -0.00013 1.78931 A49 1.95027 -0.00001 -0.00005 -0.00005 -0.00009 1.95018 A50 1.98830 0.00001 0.00006 0.00005 0.00012 1.98841 A51 1.93737 0.00000 0.00004 -0.00003 0.00001 1.93738 A52 1.88956 -0.00000 -0.00002 0.00005 0.00003 1.88960 A53 1.90568 0.00000 0.00003 0.00003 0.00006 1.90574 A54 1.87076 -0.00000 0.00001 0.00005 0.00007 1.87083 D1 -3.13688 0.00001 0.00048 0.00061 0.00109 -3.13579 D2 1.02432 0.00000 0.00058 0.00022 0.00080 1.02512 D3 -1.01723 0.00000 0.00057 0.00025 0.00082 -1.01642 D4 -1.02484 0.00001 0.00036 0.00034 0.00070 -1.02414 D5 3.13636 -0.00001 0.00045 -0.00004 0.00041 3.13677 D6 1.09481 -0.00001 0.00044 -0.00002 0.00043 1.09524 D7 1.03064 0.00001 0.00037 0.00037 0.00074 1.03138 D8 -1.09135 -0.00001 0.00047 -0.00001 0.00045 -1.09090 D9 -3.13290 -0.00000 0.00046 0.00001 0.00047 -3.13243 D10 -0.00369 0.00001 0.00129 0.00035 0.00164 -0.00205 D11 3.13842 0.00000 0.00053 0.00076 0.00129 3.13971 D12 -2.14569 0.00001 0.00124 0.00061 0.00185 -2.14384 D13 0.99641 0.00000 0.00049 0.00102 0.00151 0.99792 D14 2.14277 0.00001 0.00127 0.00061 0.00188 2.14465 D15 -0.99830 0.00000 0.00051 0.00103 0.00154 -0.99677 D16 3.09217 -0.00000 0.00130 -0.00078 0.00052 3.09269 D17 0.97584 0.00000 0.00134 -0.00062 0.00072 0.97656 D18 -1.04520 -0.00000 0.00124 -0.00070 0.00055 -1.04466 D19 -1.05123 0.00000 0.00128 -0.00056 0.00072 -1.05051 D20 3.11562 0.00001 0.00132 -0.00040 0.00092 3.11654 D21 1.09458 0.00000 0.00122 -0.00047 0.00075 1.09533 D22 0.95586 -0.00000 0.00122 -0.00054 0.00068 0.95654 D23 -1.16047 0.00000 0.00126 -0.00038 0.00088 -1.15959 D24 3.10167 0.00000 0.00116 -0.00045 0.00071 3.10238 D25 3.08268 0.00001 -0.00118 0.00065 -0.00053 3.08214 D26 -1.11573 0.00001 -0.00125 0.00067 -0.00059 -1.11632 D27 0.98308 0.00001 -0.00122 0.00067 -0.00054 0.98254 D28 -1.06406 0.00000 -0.00111 0.00050 -0.00061 -1.06467 D29 1.02072 0.00000 -0.00119 0.00052 -0.00067 1.02005 D30 3.11953 0.00000 -0.00115 0.00053 -0.00062 3.11891 D31 0.95851 -0.00001 -0.00114 0.00042 -0.00071 0.95779 D32 3.04329 -0.00001 -0.00121 0.00044 -0.00077 3.04252 D33 -1.14109 -0.00001 -0.00118 0.00045 -0.00073 -1.14181 D34 -2.12134 -0.00000 0.00129 0.00076 0.00205 -2.11930 D35 2.01271 0.00000 0.00133 0.00084 0.00217 2.01489 D36 -0.06764 0.00001 0.00138 0.00094 0.00233 -0.06532 D37 2.50812 -0.00001 -0.00065 -0.00058 -0.00123 2.50689 D38 -1.62015 -0.00001 -0.00073 -0.00046 -0.00119 -1.62134 D39 0.43305 -0.00001 -0.00080 -0.00060 -0.00140 0.43165 D40 3.14056 0.00000 0.00044 -0.00009 0.00035 3.14091 D41 -0.00054 0.00000 -0.00029 0.00031 0.00002 -0.00051 D42 -3.14143 -0.00000 0.00003 -0.00001 0.00002 -3.14141 D43 -1.02002 0.00000 0.00003 -0.00001 0.00002 -1.02000 D44 1.02035 0.00000 0.00003 -0.00001 0.00002 1.02037 D45 3.14158 -0.00000 0.00001 0.00000 0.00001 -3.14159 D46 -1.05367 -0.00000 0.00001 0.00000 0.00001 -1.05367 D47 1.05365 -0.00000 0.00001 0.00000 0.00001 1.05366 D48 1.05813 0.00000 0.00002 -0.00000 0.00002 1.05815 D49 -3.13713 0.00000 0.00002 -0.00000 0.00001 -3.13711 D50 -1.02980 0.00000 0.00002 -0.00000 0.00002 -1.02979 D51 -1.05812 0.00000 0.00001 -0.00000 0.00001 -1.05811 D52 1.02981 0.00000 0.00002 -0.00001 0.00001 1.02982 D53 3.13713 0.00000 0.00002 -0.00000 0.00001 3.13714 D54 -0.29185 -0.00001 -0.00138 -0.00091 -0.00228 -0.29413 D55 -2.40328 -0.00002 -0.00136 -0.00098 -0.00233 -2.40562 D56 1.79039 -0.00002 -0.00142 -0.00101 -0.00243 1.78796 D57 0.54102 0.00001 0.00087 0.00052 0.00139 0.54240 D58 -1.53488 0.00001 0.00089 0.00061 0.00150 -1.53338 D59 2.57832 0.00001 0.00083 0.00057 0.00140 2.57972 D60 2.59831 0.00000 0.00069 0.00049 0.00118 2.59948 D61 0.52242 0.00000 0.00071 0.00057 0.00128 0.52370 D62 -1.64757 0.00000 0.00065 0.00053 0.00119 -1.64639 D63 -1.52386 -0.00000 0.00077 0.00053 0.00129 -1.52256 D64 2.68344 0.00000 0.00079 0.00062 0.00140 2.68484 D65 0.51345 0.00000 0.00073 0.00057 0.00131 0.51475 D66 -0.60159 0.00000 -0.00004 0.00004 0.00000 -0.60158 D67 1.48334 -0.00000 -0.00012 -0.00006 -0.00018 1.48317 D68 -2.70842 -0.00000 -0.00007 -0.00001 -0.00008 -2.70850 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.006800 0.001800 NO RMS Displacement 0.001635 0.001200 NO Predicted change in Energy=-1.402132D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000582 0.004474 0.001370 2 6 0 0.000222 -0.025390 1.524155 3 6 0 1.397966 -0.004306 2.138001 4 6 0 1.347950 0.033859 3.661716 5 1 0 2.355970 -0.012427 4.075969 6 1 0 0.882333 0.961520 3.997752 7 1 0 0.771458 -0.810341 4.043461 8 6 0 -1.390703 -0.008866 -0.587536 9 8 0 -2.422126 -0.041596 0.038220 10 8 0 -1.341988 0.020834 -1.936713 11 6 0 -2.616613 0.010853 -2.622703 12 6 0 -2.338615 0.047657 -4.109552 13 1 0 -3.282110 0.041177 -4.660091 14 1 0 -1.788637 0.949796 -4.383567 15 1 0 -1.754614 -0.820297 -4.421021 16 1 0 -3.162552 -0.887627 -2.329962 17 1 0 -3.196447 0.874513 -2.292707 18 1 0 0.511011 0.897126 -0.369593 19 1 0 0.545289 -0.850401 -0.406652 20 8 0 2.139712 1.140087 1.673100 21 6 0 3.330466 0.694821 1.024140 22 6 0 3.474041 -0.746336 1.498118 23 8 0 2.120251 -1.148161 1.678665 24 1 0 4.031783 -0.810391 2.439602 25 1 0 3.932090 -1.409189 0.764682 26 1 0 4.159713 1.336410 1.326642 27 1 0 3.210180 0.750365 -0.063297 28 1 0 -0.516431 -0.918670 1.881309 29 1 0 -0.555686 0.830005 1.912901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523078 0.000000 3 C 2.553027 1.526741 0.000000 4 C 3.900564 2.527657 1.525014 0.000000 5 H 4.706431 3.472963 2.161842 1.090803 0.000000 6 H 4.202915 2.805494 2.158095 1.090997 1.768134 7 H 4.194839 2.749155 2.161708 1.091213 1.774373 8 C 1.510848 2.528673 3.899390 5.055511 5.982128 9 O 2.423426 2.841837 4.359308 5.229617 6.255755 10 O 2.357737 3.712313 4.910322 6.211146 7.058919 11 C 3.706145 4.903628 6.227469 7.430492 8.342621 12 C 4.730051 6.100340 7.279880 8.601370 9.436392 13 H 5.701459 7.001645 8.253437 9.523129 10.397575 14 H 4.829348 6.249174 7.320901 8.683530 9.469286 15 H 4.828923 6.249515 7.322934 8.699777 9.473562 16 H 4.029438 5.059724 6.445251 7.556055 8.500353 17 H 4.029982 5.059344 6.442990 7.537467 8.495648 18 H 1.093151 2.167538 2.808433 4.206798 4.898386 19 H 1.092702 2.169275 2.813927 4.240023 4.906592 20 O 2.942817 2.440888 1.440817 2.409402 2.673730 21 C 3.551163 3.443724 2.337524 3.365122 3.280777 22 C 3.856020 3.547937 2.295680 3.132112 2.904138 23 O 2.938517 2.403957 1.428667 2.434360 2.663178 24 H 4.781167 4.208058 2.770872 3.067455 2.474427 25 H 4.247098 4.236895 3.206476 4.141615 3.924248 26 H 4.563855 4.381196 3.175386 3.880106 3.554103 27 H 3.295762 3.664099 2.949468 4.225755 4.294770 28 H 2.157237 1.091988 2.137023 2.748287 3.726727 29 H 2.155200 1.091723 2.136235 2.704817 3.723748 6 7 8 9 10 6 H 0.000000 7 H 1.775915 0.000000 8 C 5.208955 5.173339 0.000000 9 O 5.253912 5.179952 1.206845 0.000000 10 O 6.407056 6.396873 1.350382 2.251878 0.000000 11 C 7.548299 7.522707 2.375952 2.668536 1.447533 12 C 8.771433 8.768143 3.647784 4.149572 2.390652 13 H 9.651315 9.638896 4.490616 4.777086 3.343842 14 H 8.796632 8.981479 3.935382 4.575627 2.655101 15 H 9.000228 8.833379 3.935283 4.575672 2.655099 16 H 7.734365 7.490189 2.635852 2.621504 2.072294 17 H 7.497593 7.663552 2.636035 2.621460 2.072322 18 H 4.383576 4.739021 2.117743 3.106574 2.580185 19 H 4.774456 4.456036 2.118718 3.107673 2.581076 20 O 2.648942 3.360788 4.346768 4.987942 5.138648 21 C 3.860940 4.234422 5.038066 5.882742 5.572497 22 C 3.985210 3.713060 5.344114 6.114961 5.964960 23 O 3.370662 2.743287 4.331334 4.954668 5.140486 24 H 3.935294 3.633466 6.261738 6.928970 6.980006 25 H 5.037264 4.593321 5.667585 6.540192 6.095768 26 H 4.244596 4.844576 6.023368 6.846864 6.530615 27 H 4.685678 5.024801 4.692481 5.688618 4.976357 28 H 3.157687 2.518987 2.772596 2.792473 4.017649 29 H 2.536100 2.998555 2.766431 2.785267 4.011552 11 12 13 14 15 11 C 0.000000 12 C 1.513063 0.000000 13 H 2.143538 1.092391 0.000000 14 H 2.160509 1.091519 1.769891 0.000000 15 H 2.160509 1.091519 1.769897 1.770816 0.000000 16 H 1.091336 2.172687 2.511269 3.079132 2.521775 17 H 1.091335 2.172669 2.511234 2.521763 3.079121 18 H 3.955251 4.777997 5.790405 4.626353 4.949410 19 H 3.956042 4.778586 5.790997 4.950129 4.626621 20 O 6.507819 7.395125 8.409106 7.221589 7.493142 21 C 7.009637 7.675421 8.744363 7.450739 7.602854 22 C 7.392602 8.115624 9.175473 8.072599 7.898133 23 O 6.502535 7.403710 8.413077 7.512089 7.233826 24 H 8.396579 9.176581 10.228580 9.139540 8.975000 25 H 7.508422 8.074794 9.142013 8.049596 7.718607 26 H 7.954434 8.569793 9.638430 8.254625 8.524452 27 H 6.406945 6.903267 7.986444 6.610043 6.790133 28 H 5.055779 6.335973 7.166603 6.660205 6.423561 29 H 5.048775 6.329363 7.159599 6.417166 6.654283 16 17 18 19 20 16 H 0.000000 17 H 1.762860 0.000000 18 H 4.530282 4.176617 0.000000 19 H 4.177152 4.531349 1.748255 0.000000 20 O 6.946231 6.653777 2.623793 3.290834 0.000000 21 C 7.477527 7.323548 3.151625 3.491716 1.427343 22 C 7.662802 7.841742 3.868961 3.495220 2.317249 23 O 6.636639 6.937599 3.311829 2.630154 2.288337 24 H 8.632101 8.802328 4.816952 4.500933 2.823442 25 H 7.757757 8.085726 4.278954 3.626938 3.246021 26 H 8.481313 8.211342 4.047618 4.566236 2.058879 27 H 6.959346 6.784582 2.720453 3.127616 2.076743 28 H 4.973703 5.274505 3.069090 2.523227 3.367035 29 H 5.267627 4.966159 2.520343 3.068588 2.723752 21 22 23 24 25 21 C 0.000000 22 C 1.523877 0.000000 23 O 2.299914 1.423660 0.000000 24 H 2.181981 1.096162 2.084963 0.000000 25 H 2.203662 1.089547 2.046036 1.781532 0.000000 26 H 1.091236 2.199405 3.233639 2.421529 2.811748 27 H 1.095478 2.178934 2.797638 3.061943 2.422886 28 H 4.258721 4.012531 2.654397 4.583631 4.612679 29 H 3.988778 4.346907 3.335962 4.900325 5.145146 26 27 28 29 26 H 0.000000 27 H 1.782413 0.000000 28 H 5.221051 4.522698 0.000000 29 H 4.778613 4.253639 1.749401 0.000000 Stoichiometry C9H16O4 Framework group C1[X(C9H16O4)] Deg. of freedom 81 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 0.398217 0.011106 0.002541 2 6 0 -0.687723 1.079048 0.002397 3 6 0 -2.105117 0.511995 0.021895 4 6 0 -3.156430 1.614598 0.090263 5 1 0 -4.158778 1.186991 0.042293 6 1 0 -3.063089 2.163011 1.028776 7 1 0 -3.030575 2.310595 -0.740697 8 6 0 1.793354 0.590871 -0.008791 9 8 0 2.069859 1.765566 -0.019300 10 8 0 2.721588 -0.389897 -0.005892 11 6 0 4.104209 0.038575 -0.016891 12 6 0 4.969954 -1.202319 -0.011800 13 1 0 6.023891 -0.915140 -0.019869 14 1 0 4.786270 -1.805110 0.879444 15 1 0 4.776535 -1.819168 -0.891289 16 1 0 4.271734 0.651533 -0.904151 17 1 0 4.281465 0.665523 0.858626 18 1 0 0.311327 -0.631222 0.882793 19 1 0 0.301292 -0.645648 -0.865374 20 8 0 -2.285371 -0.366300 1.149751 21 6 0 -2.660416 -1.661035 0.680381 22 6 0 -3.109333 -1.401611 -0.752579 23 8 0 -2.291982 -0.301401 -1.137656 24 1 0 -4.172173 -1.138299 -0.803661 25 1 0 -2.912076 -2.228552 -1.434027 26 1 0 -3.452860 -2.053629 1.319676 27 1 0 -1.800194 -2.338407 0.715863 28 1 0 -0.586626 1.716152 -0.878692 29 1 0 -0.569195 1.730273 0.870565 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7296983 0.3285516 0.2979719 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 851.2585862852 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 447 RedAO= T EigKep= 2.58D-06 NBF= 447 NBsUse= 447 1.00D-06 EigRej= -1.00D+00 NBFU= 447 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379803/Gau-2662891.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000202 -0.000007 -0.000048 Ang= 0.02 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) = -653.703670481 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0040 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 0.000003893 -0.000004094 0.000007132 2 6 0.000006871 -0.000017274 -0.000002871 3 6 -0.000016515 -0.000004680 -0.000014206 4 6 0.000002479 0.000016959 0.000000650 5 1 0.000000691 0.000003351 -0.000003114 6 1 -0.000000502 -0.000004989 0.000002902 7 1 -0.000001632 -0.000004943 -0.000005054 8 6 -0.000006942 0.000018209 -0.000002746 9 8 0.000003501 -0.000002435 -0.000000628 10 8 0.000001945 -0.000012379 0.000000773 11 6 -0.000001105 0.000000718 -0.000000782 12 6 0.000000261 -0.000000148 0.000000566 13 1 -0.000000038 0.000000012 0.000000157 14 1 -0.000000173 0.000000252 -0.000000017 15 1 0.000000101 0.000000238 -0.000000183 16 1 0.000000084 -0.000000146 -0.000000272 17 1 0.000000256 -0.000000124 0.000000495 18 1 -0.000004823 0.000003480 0.000006528 19 1 0.000001392 0.000000068 -0.000008406 20 8 0.000018395 0.000007751 0.000027789 21 6 0.000003470 -0.000010816 0.000001669 22 6 0.000002677 0.000012016 -0.000014297 23 8 -0.000000978 -0.000009152 0.000010990 24 1 -0.000001916 0.000000270 0.000003853 25 1 0.000001206 0.000000600 0.000000877 26 1 -0.000007088 0.000004626 -0.000004953 27 1 -0.000001835 -0.000006564 -0.000004865 28 1 0.000001360 0.000004278 -0.000003675 29 1 -0.000005036 0.000004917 0.000001690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027789 RMS 0.000006940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010589 RMS 0.000003213 Search for a local minimum. Step number 8 out of a maximum of 161 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 8 DE= -2.52D-07 DEPred=-1.40D-07 R= 1.80D+00 Trust test= 1.80D+00 RLast= 9.02D-03 DXMaxT set to 1.21D-01 ITU= 0 0 1 -1 -1 1 1 0 Eigenvalues --- 0.00154 0.00275 0.00465 0.00531 0.00593 Eigenvalues --- 0.00697 0.01063 0.01212 0.02345 0.03631 Eigenvalues --- 0.03931 0.04595 0.04862 0.05019 0.05168 Eigenvalues --- 0.05318 0.05394 0.05475 0.05661 0.05666 Eigenvalues --- 0.05672 0.05681 0.05746 0.05831 0.06043 Eigenvalues --- 0.08129 0.08577 0.09083 0.09560 0.10256 Eigenvalues --- 0.10984 0.11094 0.11281 0.11811 0.12063 Eigenvalues --- 0.13489 0.13627 0.14179 0.15980 0.15998 Eigenvalues --- 0.16000 0.16000 0.16003 0.16355 0.19601 Eigenvalues --- 0.21921 0.21931 0.22056 0.22622 0.25001 Eigenvalues --- 0.25001 0.25016 0.28306 0.29846 0.30072 Eigenvalues --- 0.30303 0.31044 0.31265 0.34109 0.34184 Eigenvalues --- 0.34448 0.34538 0.34555 0.34602 0.34638 Eigenvalues --- 0.34638 0.34658 0.34659 0.34661 0.34671 Eigenvalues --- 0.34689 0.34727 0.34867 0.35634 0.36912 Eigenvalues --- 0.37888 0.38572 0.40974 0.41427 0.54940 Eigenvalues --- 1.01459 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.26678077D-07. 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 8 DidBck=F Rises=F RFO-DIIS coefs: 2.05558 -2.00000 1.07475 -0.09541 -0.03492 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00184623 RMS(Int)= 0.00000158 Iteration 2 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87820 -0.00000 -0.00003 0.00002 -0.00001 2.87819 R2 2.85509 0.00000 0.00002 0.00000 0.00003 2.85512 R3 2.06576 -0.00000 0.00000 0.00005 0.00005 2.06581 R4 2.06491 0.00000 0.00001 -0.00004 -0.00004 2.06487 R5 2.88512 -0.00000 0.00001 0.00000 0.00002 2.88514 R6 2.06356 -0.00001 -0.00003 0.00004 0.00001 2.06357 R7 2.06306 0.00001 0.00003 -0.00003 -0.00000 2.06306 R8 2.88186 -0.00000 -0.00004 -0.00003 -0.00006 2.88179 R9 2.72275 0.00000 -0.00002 0.00006 0.00004 2.72279 R10 2.69979 0.00000 0.00009 0.00007 0.00016 2.69994 R11 2.06132 -0.00000 0.00001 -0.00002 -0.00001 2.06131 R12 2.06169 -0.00000 -0.00000 0.00001 0.00000 2.06169 R13 2.06209 0.00000 -0.00001 0.00001 -0.00000 2.06209 R14 2.28061 -0.00000 -0.00001 -0.00000 -0.00001 2.28060 R15 2.55185 -0.00000 0.00000 -0.00001 -0.00001 2.55185 R16 2.73544 0.00000 0.00001 0.00000 0.00001 2.73545 R17 2.85927 -0.00000 -0.00000 -0.00000 -0.00000 2.85927 R18 2.06233 -0.00000 -0.00000 -0.00000 -0.00000 2.06232 R19 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R20 2.06432 -0.00000 -0.00000 -0.00000 -0.00000 2.06432 R21 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R22 2.06267 -0.00000 -0.00000 -0.00000 -0.00000 2.06267 R23 2.69729 0.00000 -0.00001 -0.00004 -0.00004 2.69724 R24 2.87971 -0.00001 -0.00011 -0.00009 -0.00020 2.87951 R25 2.06214 -0.00000 -0.00002 -0.00002 -0.00004 2.06209 R26 2.07015 0.00000 0.00002 0.00002 0.00004 2.07020 R27 2.69033 0.00000 0.00002 0.00002 0.00003 2.69036 R28 2.07145 0.00000 0.00001 0.00001 0.00002 2.07147 R29 2.05894 -0.00000 0.00001 -0.00001 -0.00000 2.05894 A1 1.97069 0.00000 0.00000 -0.00001 -0.00001 1.97068 A2 1.93415 -0.00000 -0.00013 0.00004 -0.00009 1.93405 A3 1.93704 0.00000 0.00015 0.00002 0.00017 1.93721 A4 1.88065 -0.00000 -0.00012 -0.00011 -0.00024 1.88041 A5 1.88241 -0.00000 0.00008 0.00004 0.00012 1.88253 A6 1.85394 0.00000 0.00002 0.00002 0.00004 1.85398 A7 1.98395 0.00000 0.00005 0.00005 0.00010 1.98405 A8 1.92107 0.00000 -0.00003 0.00007 0.00004 1.92111 A9 1.91854 -0.00000 -0.00004 -0.00007 -0.00011 1.91843 A10 1.88909 0.00000 0.00012 -0.00014 -0.00002 1.88907 A11 1.88829 0.00000 -0.00011 0.00009 -0.00002 1.88828 A12 1.85831 0.00000 0.00001 -0.00001 -0.00000 1.85831 A13 1.95200 0.00000 0.00002 -0.00002 -0.00001 1.95200 A14 1.93109 0.00000 0.00008 0.00018 0.00026 1.93135 A15 1.89919 -0.00000 0.00009 -0.00013 -0.00004 1.89915 A16 1.89589 -0.00001 -0.00019 -0.00007 -0.00025 1.89563 A17 1.93677 -0.00000 -0.00000 -0.00003 -0.00003 1.93674 A18 1.84618 0.00000 0.00000 0.00008 0.00008 1.84626 A19 1.92631 -0.00000 -0.00004 -0.00010 -0.00013 1.92618 A20 1.92093 0.00001 0.00000 0.00000 0.00001 1.92094 A21 1.92570 -0.00001 -0.00001 0.00005 0.00004 1.92574 A22 1.88967 -0.00000 0.00002 0.00004 0.00006 1.88974 A23 1.89919 0.00001 0.00001 0.00001 0.00002 1.89922 A24 1.90137 0.00000 0.00001 -0.00001 0.00000 1.90137 A25 2.19585 -0.00000 -0.00000 -0.00001 -0.00001 2.19584 A26 1.93480 -0.00000 0.00001 -0.00002 -0.00001 1.93479 A27 2.15253 0.00000 -0.00001 0.00003 0.00002 2.15255 A28 2.02814 -0.00000 0.00000 -0.00001 -0.00001 2.02813 A29 1.87941 0.00000 0.00000 -0.00001 -0.00000 1.87941 A30 1.89552 0.00000 -0.00000 -0.00000 -0.00001 1.89552 A31 1.89556 -0.00000 -0.00000 0.00000 -0.00000 1.89556 A32 1.95577 -0.00000 0.00000 0.00000 0.00001 1.95577 A33 1.95574 0.00000 -0.00000 0.00000 0.00000 1.95574 A34 1.88035 0.00000 0.00000 0.00000 0.00000 1.88035 A35 1.91390 -0.00000 0.00000 -0.00001 -0.00001 1.91389 A36 1.93839 0.00000 -0.00000 0.00000 0.00000 1.93839 A37 1.93839 0.00000 0.00000 0.00000 0.00000 1.93839 A38 1.88975 0.00000 -0.00000 0.00000 -0.00000 1.88975 A39 1.88976 0.00000 0.00000 -0.00000 -0.00000 1.88976 A40 1.89230 -0.00000 0.00000 0.00000 0.00000 1.89230 A41 1.90541 -0.00000 -0.00005 -0.00009 -0.00014 1.90527 A42 1.80514 0.00000 -0.00010 -0.00019 -0.00029 1.80485 A43 1.90129 -0.00001 -0.00008 -0.00015 -0.00023 1.90106 A44 1.92187 0.00000 0.00011 0.00018 0.00029 1.92216 A45 1.98036 0.00001 0.00012 0.00017 0.00030 1.98066 A46 1.94663 -0.00000 -0.00009 -0.00005 -0.00014 1.94649 A47 1.90583 0.00000 0.00003 0.00003 0.00006 1.90589 A48 1.78931 0.00000 -0.00010 -0.00004 -0.00014 1.78917 A49 1.95018 -0.00000 -0.00006 -0.00000 -0.00006 1.95012 A50 1.98841 0.00000 0.00008 0.00005 0.00013 1.98854 A51 1.93738 -0.00000 -0.00001 0.00000 -0.00001 1.93737 A52 1.88960 -0.00000 0.00005 -0.00005 0.00000 1.88960 A53 1.90574 0.00000 0.00004 0.00004 0.00007 1.90581 A54 1.87083 -0.00000 0.00008 0.00000 0.00008 1.87091 D1 -3.13579 0.00000 0.00058 0.00023 0.00080 -3.13499 D2 1.02512 -0.00000 0.00041 0.00032 0.00073 1.02585 D3 -1.01642 0.00000 0.00044 0.00034 0.00077 -1.01564 D4 -1.02414 -0.00000 0.00032 0.00010 0.00043 -1.02371 D5 3.13677 -0.00000 0.00016 0.00020 0.00036 3.13713 D6 1.09524 -0.00000 0.00018 0.00021 0.00040 1.09563 D7 1.03138 0.00000 0.00036 0.00017 0.00053 1.03190 D8 -1.09090 -0.00000 0.00019 0.00026 0.00046 -1.09044 D9 -3.13243 0.00000 0.00022 0.00027 0.00050 -3.13194 D10 -0.00205 -0.00000 0.00088 0.00167 0.00256 0.00050 D11 3.13971 0.00000 0.00086 0.00159 0.00245 -3.14103 D12 -2.14384 0.00000 0.00114 0.00171 0.00285 -2.14100 D13 0.99792 0.00001 0.00111 0.00162 0.00274 1.00066 D14 2.14465 0.00000 0.00113 0.00172 0.00285 2.14751 D15 -0.99677 0.00001 0.00111 0.00164 0.00274 -0.99402 D16 3.09269 -0.00001 -0.00099 0.00003 -0.00096 3.09173 D17 0.97656 -0.00000 -0.00082 0.00000 -0.00081 0.97574 D18 -1.04466 -0.00000 -0.00092 -0.00012 -0.00103 -1.04569 D19 -1.05051 -0.00000 -0.00091 0.00005 -0.00086 -1.05137 D20 3.11654 -0.00000 -0.00074 0.00002 -0.00071 3.11583 D21 1.09533 -0.00000 -0.00083 -0.00010 -0.00093 1.09440 D22 0.95654 -0.00000 -0.00089 0.00001 -0.00088 0.95566 D23 -1.15959 0.00000 -0.00072 -0.00001 -0.00073 -1.16033 D24 3.10238 -0.00000 -0.00082 -0.00013 -0.00095 3.10143 D25 3.08214 -0.00000 -0.00014 -0.00046 -0.00060 3.08155 D26 -1.11632 0.00000 -0.00013 -0.00047 -0.00060 -1.11692 D27 0.98254 0.00000 -0.00012 -0.00044 -0.00057 0.98197 D28 -1.06467 0.00000 -0.00016 -0.00030 -0.00045 -1.06512 D29 1.02005 0.00000 -0.00015 -0.00031 -0.00045 1.01960 D30 3.11891 0.00000 -0.00014 -0.00028 -0.00042 3.11849 D31 0.95779 -0.00000 -0.00026 -0.00026 -0.00052 0.95727 D32 3.04252 0.00000 -0.00025 -0.00027 -0.00052 3.04199 D33 -1.14181 0.00000 -0.00025 -0.00025 -0.00049 -1.14231 D34 -2.11930 0.00001 0.00125 0.00182 0.00307 -2.11623 D35 2.01489 0.00000 0.00130 0.00178 0.00308 2.01796 D36 -0.06532 0.00001 0.00139 0.00181 0.00320 -0.06212 D37 2.50689 -0.00000 -0.00072 -0.00092 -0.00164 2.50524 D38 -1.62134 -0.00000 -0.00064 -0.00106 -0.00170 -1.62304 D39 0.43165 -0.00001 -0.00086 -0.00111 -0.00197 0.42969 D40 3.14091 -0.00000 0.00016 0.00021 0.00037 3.14128 D41 -0.00051 0.00000 0.00013 0.00013 0.00026 -0.00025 D42 -3.14141 -0.00000 -0.00001 -0.00002 -0.00003 -3.14145 D43 -1.02000 -0.00000 -0.00000 -0.00002 -0.00003 -1.02003 D44 1.02037 -0.00000 -0.00001 -0.00002 -0.00003 1.02034 D45 -3.14159 0.00000 0.00001 -0.00000 0.00001 -3.14158 D46 -1.05367 0.00000 0.00001 -0.00000 0.00000 -1.05366 D47 1.05366 0.00000 0.00001 0.00000 0.00001 1.05367 D48 1.05815 -0.00000 0.00001 0.00001 0.00001 1.05816 D49 -3.13711 -0.00000 0.00000 0.00001 0.00001 -3.13711 D50 -1.02979 0.00000 0.00000 0.00001 0.00001 -1.02977 D51 -1.05811 -0.00000 0.00000 -0.00000 0.00000 -1.05811 D52 1.02982 -0.00000 0.00000 -0.00000 -0.00000 1.02982 D53 3.13714 -0.00000 0.00000 0.00000 0.00000 3.13715 D54 -0.29413 -0.00001 -0.00135 -0.00176 -0.00310 -0.29724 D55 -2.40562 -0.00001 -0.00140 -0.00178 -0.00318 -2.40880 D56 1.78796 -0.00001 -0.00145 -0.00184 -0.00329 1.78467 D57 0.54240 0.00000 0.00079 0.00107 0.00186 0.54426 D58 -1.53338 0.00000 0.00089 0.00109 0.00198 -1.53140 D59 2.57972 0.00000 0.00083 0.00101 0.00183 2.58155 D60 2.59948 -0.00000 0.00070 0.00086 0.00155 2.60103 D61 0.52370 0.00000 0.00080 0.00088 0.00168 0.52538 D62 -1.64639 0.00000 0.00073 0.00079 0.00153 -1.64486 D63 -1.52256 0.00000 0.00076 0.00099 0.00175 -1.52082 D64 2.68484 0.00000 0.00086 0.00101 0.00187 2.68671 D65 0.51475 0.00000 0.00079 0.00093 0.00172 0.51647 D66 -0.60158 0.00000 0.00004 0.00002 0.00006 -0.60152 D67 1.48317 0.00000 -0.00010 0.00000 -0.00009 1.48307 D68 -2.70850 0.00000 -0.00002 0.00001 -0.00001 -2.70850 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.009209 0.001800 NO RMS Displacement 0.001846 0.001200 NO Predicted change in Energy=-1.066045D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000928 0.005222 0.001883 2 6 0 0.000365 -0.026313 1.524630 3 6 0 1.397948 -0.004858 2.138852 4 6 0 1.347511 0.032958 3.662528 5 1 0 2.355453 -0.013672 4.076921 6 1 0 0.882019 0.960647 3.998661 7 1 0 0.770743 -0.811199 4.043950 8 6 0 -1.390296 -0.007397 -0.587218 9 8 0 -2.421834 -0.038258 0.038435 10 8 0 -1.341335 0.020695 -1.936416 11 6 0 -2.615876 0.011683 -2.622584 12 6 0 -2.337609 0.046451 -4.109431 13 1 0 -3.281034 0.040648 -4.660097 14 1 0 -1.786361 0.947532 -4.384371 15 1 0 -1.754752 -0.822647 -4.419848 16 1 0 -3.163075 -0.885726 -2.328917 17 1 0 -3.194580 0.876501 -2.293635 18 1 0 0.511149 0.898497 -0.367943 19 1 0 0.545838 -0.849009 -0.407163 20 8 0 2.139635 1.139923 1.674748 21 6 0 3.328654 0.694880 1.022512 22 6 0 3.474038 -0.745756 1.497176 23 8 0 2.120733 -1.148483 1.679476 24 1 0 4.032828 -0.808662 2.438132 25 1 0 3.931791 -1.408766 0.763697 26 1 0 4.158277 1.337268 1.322194 27 1 0 3.205306 0.749377 -0.064658 28 1 0 -0.515728 -0.920328 1.880771 29 1 0 -0.556240 0.828290 1.914122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523073 0.000000 3 C 2.553116 1.526750 0.000000 4 C 3.900561 2.527632 1.524980 0.000000 5 H 4.706387 3.472865 2.161713 1.090800 0.000000 6 H 4.202784 2.805751 2.158071 1.090998 1.768172 7 H 4.194933 2.748909 2.161705 1.091213 1.774385 8 C 1.510862 2.528675 3.899458 5.055448 5.982045 9 O 2.423428 2.841825 4.359312 5.229444 6.255594 10 O 2.357735 3.712305 4.910411 6.211137 7.058870 11 C 3.706148 4.903626 6.227546 7.430446 8.342549 12 C 4.730048 6.100332 7.279976 8.601374 9.436355 13 H 5.701455 7.001636 8.253524 9.523108 10.397520 14 H 4.829241 6.249564 7.321155 8.683904 9.469530 15 H 4.829026 6.249112 7.322899 8.699477 9.473295 16 H 4.029558 5.059226 6.445140 7.555580 8.499965 17 H 4.029863 5.059831 6.443217 7.537773 8.495837 18 H 1.093177 2.167488 2.808288 4.206347 4.897991 19 H 1.092683 2.169376 2.814405 4.240629 4.907087 20 O 2.942803 2.441130 1.440839 2.409171 2.673536 21 C 3.548390 3.442347 2.337408 3.366416 3.283075 22 C 3.855174 3.547500 2.295829 3.133251 2.905557 23 O 2.939205 2.403997 1.428749 2.434373 2.662824 24 H 4.780579 4.208006 2.770968 3.068941 2.476131 25 H 4.246341 4.236308 3.206614 4.142499 3.925376 26 H 4.560824 4.380475 3.176106 3.883142 3.558614 27 H 3.290325 3.660489 2.948029 4.225705 4.296181 28 H 2.157266 1.091995 2.137018 2.748648 3.726765 29 H 2.155118 1.091723 2.136232 2.704393 3.723514 6 7 8 9 10 6 H 0.000000 7 H 1.775915 0.000000 8 C 5.208725 5.173384 0.000000 9 O 5.253252 5.180168 1.206840 0.000000 10 O 6.407180 6.396694 1.350379 2.251886 0.000000 11 C 7.548291 7.522566 2.375947 2.668551 1.447536 12 C 8.771711 8.767840 3.647778 4.149585 2.390652 13 H 9.651503 9.638619 4.490606 4.777096 3.343840 14 H 8.797480 8.981564 3.935369 4.575676 2.655100 15 H 9.000223 8.832561 3.935291 4.575648 2.655104 16 H 7.733701 7.489587 2.635854 2.621449 2.072292 17 H 7.497915 7.664013 2.636015 2.621539 2.072323 18 H 4.382766 4.738696 2.117598 3.105647 2.581152 19 H 4.774847 4.456951 2.118808 3.108529 2.580005 20 O 2.648454 3.360634 4.346636 4.987247 5.139098 21 C 3.861881 4.235596 5.035168 5.879967 5.569433 22 C 3.985950 3.714585 5.343372 6.114719 5.963626 23 O 3.370677 2.743532 4.332125 4.955858 5.140775 24 H 3.936154 3.635912 6.261393 6.929266 6.978978 25 H 5.037879 4.594493 5.666871 6.540096 6.094246 26 H 4.247256 4.847603 6.020020 6.843827 6.526687 27 H 4.685389 5.024257 4.686720 5.682931 4.970554 28 H 3.158674 2.519177 2.772956 2.793831 4.017222 29 H 2.536023 2.997494 2.765994 2.783802 4.011886 11 12 13 14 15 11 C 0.000000 12 C 1.513061 0.000000 13 H 2.143533 1.092391 0.000000 14 H 2.160509 1.091519 1.769890 0.000000 15 H 2.160509 1.091519 1.769897 1.770817 0.000000 16 H 1.091334 2.172689 2.511271 3.079134 2.521774 17 H 1.091336 2.172670 2.511228 2.521765 3.079122 18 H 3.955772 4.779136 5.791300 4.627381 4.951221 19 H 3.955416 4.777332 5.789982 4.948221 4.625479 20 O 6.508062 7.395817 8.409656 7.222422 7.494133 21 C 7.006491 7.672277 8.741169 7.447254 7.600210 22 C 7.391427 8.113993 9.173955 8.070417 7.896667 23 O 6.503012 7.403791 8.413281 7.511917 7.233762 24 H 8.395777 9.175198 10.227354 9.137490 8.973749 25 H 7.507098 8.072820 9.140197 8.046864 7.716829 26 H 7.950321 8.565354 9.633918 8.249576 8.520575 27 H 6.401042 6.897695 7.980787 6.604235 6.785361 28 H 5.055638 6.335332 7.166126 6.659986 6.422035 29 H 5.048827 6.329908 7.159975 6.418600 6.654413 16 17 18 19 20 16 H 0.000000 17 H 1.762861 0.000000 18 H 4.530872 4.176267 0.000000 19 H 4.177383 4.530661 1.748290 0.000000 20 O 6.946317 6.653668 2.623516 3.290956 0.000000 21 C 7.474821 7.320000 3.148516 3.488786 1.427320 22 C 7.662236 7.840436 3.867938 3.494499 2.316884 23 O 6.637386 6.938207 3.312523 2.631357 2.288489 24 H 8.632017 8.801410 4.815669 4.500714 2.822042 25 H 7.757253 8.084237 4.278418 3.626144 3.246175 26 H 8.477884 8.206767 4.043590 4.562915 2.058678 27 H 6.953899 6.778129 2.715272 3.121685 2.076949 28 H 4.973040 5.275463 3.069090 2.523223 3.367199 29 H 5.266576 4.966727 2.520331 3.068594 2.724363 21 22 23 24 25 21 C 0.000000 22 C 1.523769 0.000000 23 O 2.299709 1.423678 0.000000 24 H 2.181852 1.096175 2.084981 0.000000 25 H 2.203652 1.089547 2.046052 1.781590 0.000000 26 H 1.091213 2.199497 3.233913 2.421997 2.811390 27 H 1.095501 2.178754 2.796458 3.062064 2.423125 28 H 4.257321 4.011964 2.653959 4.583937 4.611600 29 H 3.988128 4.346792 3.335996 4.900382 5.144931 26 27 28 29 26 H 0.000000 27 H 1.782450 0.000000 28 H 5.220638 4.518707 0.000000 29 H 4.778713 4.251003 1.749405 0.000000 Stoichiometry C9H16O4 Framework group C1[X(C9H16O4)] Deg. of freedom 81 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 0.397856 0.011205 0.003053 2 6 0 -0.688144 1.079077 0.000773 3 6 0 -2.105574 0.512116 0.021106 4 6 0 -3.156783 1.614823 0.088639 5 1 0 -4.159098 1.187145 0.040665 6 1 0 -3.063614 2.163741 1.026873 7 1 0 -3.030733 2.310362 -0.742674 8 6 0 1.792975 0.591053 -0.008023 9 8 0 2.069408 1.765771 -0.017332 10 8 0 2.721241 -0.389683 -0.006298 11 6 0 4.103848 0.038861 -0.016710 12 6 0 4.969642 -1.202003 -0.013072 13 1 0 6.023565 -0.914766 -0.020733 14 1 0 4.785936 -1.805880 0.877431 15 1 0 4.776300 -1.817793 -0.893320 16 1 0 4.271386 0.652897 -0.903220 17 1 0 4.281030 0.664758 0.859575 18 1 0 0.310527 -0.629731 0.884310 19 1 0 0.301567 -0.646917 -0.863872 20 8 0 -2.286055 -0.365011 1.149863 21 6 0 -2.657331 -1.661140 0.681411 22 6 0 -3.108204 -1.403405 -0.751125 23 8 0 -2.292714 -0.302338 -1.137758 24 1 0 -4.171452 -1.141478 -0.801111 25 1 0 -2.910613 -2.230492 -1.432299 26 1 0 -3.447874 -2.055806 1.321743 27 1 0 -1.795019 -2.335924 0.716158 28 1 0 -0.586945 1.714627 -0.881432 29 1 0 -0.569709 1.731832 0.867803 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7292549 0.3286286 0.2980184 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 851.2807412907 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 447 RedAO= T EigKep= 2.58D-06 NBF= 447 NBsUse= 447 1.00D-06 EigRej= -1.00D+00 NBFU= 447 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379803/Gau-2662891.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000199 -0.000016 -0.000080 Ang= 0.02 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) = -653.703670649 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0040 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 0.000002695 0.000000818 0.000003289 2 6 0.000000742 0.000004556 0.000000196 3 6 -0.000012279 -0.000014547 -0.000002510 4 6 0.000007463 0.000013670 0.000000847 5 1 0.000000531 0.000004050 -0.000000277 6 1 -0.000000805 -0.000005229 0.000003493 7 1 -0.000001173 -0.000005004 -0.000006824 8 6 -0.000001499 0.000003171 -0.000000398 9 8 0.000000674 0.000000468 -0.000002384 10 8 -0.000000554 -0.000007662 0.000001474 11 6 -0.000000571 0.000001592 -0.000001140 12 6 -0.000000499 0.000000097 0.000000223 13 1 -0.000000034 -0.000000133 -0.000000284 14 1 -0.000000207 0.000000154 0.000000087 15 1 0.000000113 0.000000195 -0.000000087 16 1 0.000000099 -0.000000365 -0.000000368 17 1 -0.000000106 -0.000000330 0.000000238 18 1 -0.000004258 -0.000000932 0.000010242 19 1 0.000002424 -0.000002807 -0.000008703 20 8 0.000002730 0.000004190 0.000005279 21 6 0.000002286 -0.000009480 0.000003827 22 6 0.000012701 0.000001352 -0.000006677 23 8 -0.000007081 0.000008616 0.000007668 24 1 -0.000000639 -0.000000576 -0.000000528 25 1 0.000002385 0.000000781 -0.000001544 26 1 -0.000000355 -0.000000539 -0.000000609 27 1 -0.000000047 -0.000000439 -0.000001192 28 1 0.000003567 0.000002369 -0.000003803 29 1 -0.000008302 0.000001963 0.000000465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014547 RMS 0.000004488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013053 RMS 0.000003064 Search for a local minimum. Step number 9 out of a maximum of 161 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 8 9 DE= -1.69D-07 DEPred=-1.07D-07 R= 1.58D+00 Trust test= 1.58D+00 RLast= 1.24D-02 DXMaxT set to 1.21D-01 ITU= 0 0 0 1 -1 -1 1 1 0 Eigenvalues --- 0.00127 0.00263 0.00459 0.00474 0.00593 Eigenvalues --- 0.00730 0.01063 0.01205 0.02344 0.03709 Eigenvalues --- 0.03922 0.04600 0.04863 0.05020 0.05133 Eigenvalues --- 0.05316 0.05399 0.05523 0.05662 0.05666 Eigenvalues --- 0.05672 0.05680 0.05757 0.05831 0.06045 Eigenvalues --- 0.08162 0.08582 0.09085 0.09564 0.10307 Eigenvalues --- 0.10984 0.11093 0.11281 0.11797 0.12092 Eigenvalues --- 0.13552 0.13642 0.14172 0.15968 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16429 0.19571 Eigenvalues --- 0.21924 0.21931 0.22105 0.22780 0.25001 Eigenvalues --- 0.25002 0.25028 0.28262 0.29846 0.30078 Eigenvalues --- 0.30387 0.31044 0.31266 0.34111 0.34183 Eigenvalues --- 0.34454 0.34538 0.34561 0.34603 0.34638 Eigenvalues --- 0.34638 0.34658 0.34659 0.34660 0.34672 Eigenvalues --- 0.34689 0.34728 0.34869 0.35523 0.36931 Eigenvalues --- 0.37939 0.38573 0.41045 0.41449 0.54940 Eigenvalues --- 1.01455 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.41302279D-08. 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 9 DidBck=F Rises=F RFO-DIIS coefs: 1.33539 -0.43213 0.09674 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00054747 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87819 -0.00000 -0.00000 -0.00001 -0.00001 2.87818 R2 2.85512 0.00000 0.00001 0.00001 0.00002 2.85513 R3 2.06581 -0.00001 0.00001 -0.00001 -0.00000 2.06580 R4 2.06487 0.00001 -0.00000 0.00001 0.00001 2.06488 R5 2.88514 0.00001 0.00000 0.00002 0.00003 2.88517 R6 2.06357 -0.00000 -0.00000 -0.00001 -0.00001 2.06356 R7 2.06306 0.00001 0.00000 0.00001 0.00001 2.06307 R8 2.88179 -0.00000 -0.00002 -0.00001 -0.00002 2.88177 R9 2.72279 0.00000 0.00002 -0.00000 0.00001 2.72281 R10 2.69994 -0.00000 0.00003 0.00000 0.00004 2.69998 R11 2.06131 0.00000 -0.00000 0.00000 -0.00000 2.06131 R12 2.06169 -0.00000 -0.00000 -0.00000 -0.00001 2.06168 R13 2.06209 0.00000 0.00000 -0.00000 0.00000 2.06210 R14 2.28060 -0.00000 -0.00000 -0.00000 -0.00000 2.28059 R15 2.55185 -0.00000 -0.00000 -0.00000 -0.00000 2.55184 R16 2.73545 0.00000 0.00000 0.00001 0.00001 2.73545 R17 2.85927 -0.00000 -0.00000 0.00000 -0.00000 2.85927 R18 2.06232 0.00000 -0.00000 0.00000 -0.00000 2.06232 R19 2.06233 -0.00000 0.00000 -0.00000 0.00000 2.06233 R20 2.06432 0.00000 -0.00000 0.00000 0.00000 2.06432 R21 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R22 2.06267 -0.00000 -0.00000 -0.00000 -0.00000 2.06267 R23 2.69724 0.00001 -0.00001 0.00002 0.00001 2.69726 R24 2.87951 -0.00001 -0.00005 -0.00002 -0.00007 2.87944 R25 2.06209 -0.00000 -0.00001 0.00000 -0.00001 2.06208 R26 2.07020 0.00000 0.00001 -0.00000 0.00001 2.07021 R27 2.69036 0.00001 0.00001 0.00002 0.00003 2.69039 R28 2.07147 -0.00000 0.00001 -0.00000 0.00000 2.07147 R29 2.05894 0.00000 -0.00000 0.00001 0.00001 2.05895 A1 1.97068 0.00000 0.00000 0.00001 0.00001 1.97069 A2 1.93405 -0.00001 -0.00003 -0.00005 -0.00009 1.93397 A3 1.93721 0.00001 0.00005 0.00004 0.00009 1.93730 A4 1.88041 0.00000 -0.00005 0.00000 -0.00005 1.88036 A5 1.88253 -0.00000 0.00002 0.00000 0.00002 1.88255 A6 1.85398 0.00000 0.00001 0.00001 0.00002 1.85401 A7 1.98405 -0.00000 0.00002 0.00000 0.00002 1.98408 A8 1.92111 0.00000 0.00001 -0.00004 -0.00003 1.92109 A9 1.91843 -0.00000 -0.00003 0.00001 -0.00002 1.91841 A10 1.88907 -0.00000 -0.00002 -0.00002 -0.00004 1.88902 A11 1.88828 0.00001 0.00002 0.00005 0.00007 1.88835 A12 1.85831 -0.00000 -0.00000 -0.00001 -0.00001 1.85830 A13 1.95200 0.00000 0.00000 0.00002 0.00002 1.95202 A14 1.93135 0.00000 0.00008 0.00002 0.00011 1.93145 A15 1.89915 -0.00000 -0.00003 0.00003 -0.00001 1.89915 A16 1.89563 -0.00000 -0.00007 -0.00001 -0.00008 1.89555 A17 1.93674 -0.00000 -0.00000 -0.00003 -0.00003 1.93671 A18 1.84626 -0.00000 0.00002 -0.00003 -0.00001 1.84625 A19 1.92618 0.00000 -0.00003 0.00001 -0.00002 1.92616 A20 1.92094 0.00001 0.00001 0.00005 0.00006 1.92100 A21 1.92574 -0.00001 -0.00000 -0.00007 -0.00007 1.92567 A22 1.88974 -0.00000 0.00002 -0.00000 0.00001 1.88975 A23 1.89922 0.00001 0.00001 0.00002 0.00003 1.89924 A24 1.90137 0.00000 0.00000 -0.00000 -0.00000 1.90137 A25 2.19584 0.00000 -0.00000 0.00001 0.00000 2.19585 A26 1.93479 0.00000 -0.00000 0.00001 0.00000 1.93479 A27 2.15255 -0.00000 0.00001 -0.00002 -0.00001 2.15254 A28 2.02813 0.00000 -0.00000 0.00000 0.00000 2.02813 A29 1.87941 0.00000 -0.00000 0.00001 0.00001 1.87941 A30 1.89552 -0.00000 -0.00000 -0.00000 -0.00000 1.89551 A31 1.89556 -0.00000 -0.00000 0.00000 0.00000 1.89556 A32 1.95577 -0.00000 0.00000 -0.00000 -0.00000 1.95577 A33 1.95574 -0.00000 0.00000 -0.00000 -0.00000 1.95574 A34 1.88035 0.00000 0.00000 -0.00000 0.00000 1.88035 A35 1.91389 0.00000 -0.00000 0.00000 0.00000 1.91390 A36 1.93839 -0.00000 0.00000 -0.00000 -0.00000 1.93839 A37 1.93839 -0.00000 0.00000 -0.00000 -0.00000 1.93839 A38 1.88975 -0.00000 -0.00000 -0.00000 -0.00000 1.88975 A39 1.88976 -0.00000 -0.00000 -0.00000 -0.00000 1.88976 A40 1.89230 0.00000 0.00000 -0.00000 0.00000 1.89230 A41 1.90527 -0.00000 -0.00004 0.00001 -0.00003 1.90524 A42 1.80485 0.00001 -0.00008 0.00004 -0.00004 1.80482 A43 1.90106 -0.00000 -0.00006 0.00002 -0.00005 1.90101 A44 1.92216 -0.00000 0.00008 -0.00001 0.00007 1.92223 A45 1.98066 -0.00000 0.00008 -0.00002 0.00006 1.98072 A46 1.94649 -0.00000 -0.00004 -0.00001 -0.00005 1.94643 A47 1.90589 0.00000 0.00002 -0.00001 0.00001 1.90590 A48 1.78917 -0.00001 -0.00004 -0.00003 -0.00006 1.78910 A49 1.95012 0.00000 -0.00001 -0.00000 -0.00001 1.95011 A50 1.98854 0.00000 0.00003 -0.00000 0.00003 1.98857 A51 1.93737 0.00000 -0.00000 -0.00000 -0.00001 1.93736 A52 1.88960 0.00000 -0.00000 0.00003 0.00003 1.88963 A53 1.90581 -0.00000 0.00002 -0.00000 0.00002 1.90583 A54 1.87091 0.00001 0.00002 0.00006 0.00008 1.87099 D1 -3.13499 -0.00000 0.00016 -0.00021 -0.00004 -3.13503 D2 1.02585 -0.00000 0.00017 -0.00015 0.00002 1.02587 D3 -1.01564 0.00000 0.00018 -0.00013 0.00005 -1.01559 D4 -1.02371 -0.00000 0.00008 -0.00024 -0.00016 -1.02387 D5 3.13713 -0.00000 0.00008 -0.00018 -0.00010 3.13702 D6 1.09563 0.00000 0.00009 -0.00016 -0.00007 1.09557 D7 1.03190 -0.00000 0.00010 -0.00024 -0.00013 1.03177 D8 -1.09044 -0.00000 0.00011 -0.00018 -0.00007 -1.09052 D9 -3.13194 0.00000 0.00012 -0.00016 -0.00004 -3.13197 D10 0.00050 -0.00000 0.00070 0.00028 0.00097 0.00148 D11 -3.14103 0.00000 0.00070 0.00025 0.00095 -3.14008 D12 -2.14100 0.00000 0.00078 0.00034 0.00111 -2.13988 D13 1.00066 0.00001 0.00077 0.00032 0.00109 1.00175 D14 2.14751 0.00000 0.00077 0.00033 0.00110 2.14861 D15 -0.99402 0.00000 0.00077 0.00031 0.00108 -0.99295 D16 3.09173 -0.00000 -0.00037 0.00001 -0.00036 3.09137 D17 0.97574 -0.00000 -0.00034 -0.00000 -0.00034 0.97540 D18 -1.04569 0.00000 -0.00040 0.00001 -0.00039 -1.04608 D19 -1.05137 -0.00000 -0.00036 -0.00005 -0.00041 -1.05178 D20 3.11583 -0.00000 -0.00033 -0.00006 -0.00039 3.11544 D21 1.09440 -0.00000 -0.00038 -0.00005 -0.00044 1.09396 D22 0.95566 -0.00000 -0.00036 -0.00004 -0.00040 0.95526 D23 -1.16033 -0.00000 -0.00033 -0.00005 -0.00038 -1.16071 D24 3.10143 -0.00000 -0.00039 -0.00004 -0.00043 3.10100 D25 3.08155 -0.00000 -0.00015 0.00036 0.00021 3.08176 D26 -1.11692 0.00000 -0.00014 0.00040 0.00025 -1.11666 D27 0.98197 0.00000 -0.00014 0.00038 0.00024 0.98221 D28 -1.06512 0.00000 -0.00009 0.00040 0.00030 -1.06482 D29 1.01960 0.00001 -0.00009 0.00043 0.00034 1.01994 D30 3.11849 0.00001 -0.00008 0.00041 0.00033 3.11882 D31 0.95727 -0.00000 -0.00011 0.00034 0.00023 0.95750 D32 3.04199 0.00000 -0.00010 0.00037 0.00027 3.04226 D33 -1.14231 0.00000 -0.00010 0.00035 0.00026 -1.14205 D34 -2.11623 0.00000 0.00083 -0.00007 0.00076 -2.11547 D35 2.01796 -0.00000 0.00082 -0.00010 0.00073 2.01869 D36 -0.06212 0.00000 0.00085 -0.00004 0.00081 -0.06131 D37 2.50524 0.00000 -0.00043 0.00002 -0.00042 2.50483 D38 -1.62304 0.00000 -0.00045 0.00004 -0.00042 -1.62345 D39 0.42969 -0.00000 -0.00052 -0.00001 -0.00053 0.42915 D40 3.14128 0.00000 0.00009 0.00006 0.00015 3.14143 D41 -0.00025 0.00000 0.00009 0.00004 0.00013 -0.00012 D42 -3.14145 -0.00000 -0.00001 -0.00003 -0.00005 -3.14149 D43 -1.02003 -0.00000 -0.00001 -0.00004 -0.00005 -1.02008 D44 1.02034 -0.00000 -0.00001 -0.00004 -0.00005 1.02029 D45 -3.14158 -0.00000 0.00000 -0.00001 -0.00001 3.14159 D46 -1.05366 -0.00000 0.00000 -0.00001 -0.00001 -1.05367 D47 1.05367 -0.00000 0.00000 -0.00001 -0.00001 1.05366 D48 1.05816 -0.00000 0.00000 -0.00001 -0.00001 1.05815 D49 -3.13711 -0.00000 0.00000 -0.00001 -0.00001 -3.13711 D50 -1.02977 -0.00000 0.00000 -0.00001 -0.00001 -1.02978 D51 -1.05811 0.00000 -0.00000 -0.00001 -0.00001 -1.05811 D52 1.02982 0.00000 -0.00000 -0.00000 -0.00001 1.02981 D53 3.13715 0.00000 0.00000 -0.00001 -0.00001 3.13714 D54 -0.29724 -0.00000 -0.00082 0.00007 -0.00075 -0.29798 D55 -2.40880 -0.00000 -0.00084 0.00007 -0.00077 -2.40957 D56 1.78467 -0.00000 -0.00087 0.00007 -0.00080 1.78388 D57 0.54426 -0.00000 0.00049 -0.00010 0.00039 0.54465 D58 -1.53140 -0.00000 0.00052 -0.00008 0.00044 -1.53096 D59 2.58155 -0.00000 0.00048 -0.00007 0.00040 2.58196 D60 2.60103 -0.00000 0.00041 -0.00006 0.00034 2.60138 D61 0.52538 0.00000 0.00044 -0.00004 0.00039 0.52577 D62 -1.64486 0.00000 0.00040 -0.00004 0.00036 -1.64450 D63 -1.52082 -0.00000 0.00046 -0.00010 0.00036 -1.52046 D64 2.68671 -0.00000 0.00049 -0.00008 0.00041 2.68712 D65 0.51647 -0.00000 0.00045 -0.00008 0.00037 0.51684 D66 -0.60152 0.00000 0.00002 0.00006 0.00008 -0.60144 D67 1.48307 0.00000 -0.00001 0.00004 0.00003 1.48310 D68 -2.70850 0.00000 0.00000 0.00006 0.00006 -2.70844 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002052 0.001800 NO RMS Displacement 0.000547 0.001200 YES Predicted change in Energy=-1.697381D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000988 0.005842 0.002026 2 6 0 0.000377 -0.026384 1.524754 3 6 0 1.397932 -0.004966 2.139075 4 6 0 1.347424 0.032658 3.662742 5 1 0 2.355370 -0.013780 4.077145 6 1 0 0.881669 0.960159 3.999024 7 1 0 0.770855 -0.811725 4.043967 8 6 0 -1.390217 -0.006809 -0.587143 9 8 0 -2.421792 -0.037222 0.038466 10 8 0 -1.341189 0.020708 -1.936350 11 6 0 -2.615706 0.011804 -2.622572 12 6 0 -2.337371 0.045936 -4.109420 13 1 0 -3.280775 0.040185 -4.660124 14 1 0 -1.785864 0.946761 -4.384678 15 1 0 -1.754741 -0.823440 -4.419488 16 1 0 -3.163170 -0.885340 -2.328592 17 1 0 -3.194178 0.876908 -2.293970 18 1 0 0.510939 0.899482 -0.367287 19 1 0 0.546159 -0.848007 -0.407479 20 8 0 2.139733 1.139869 1.675261 21 6 0 3.328299 0.694807 1.022199 22 6 0 3.474007 -0.745751 1.496875 23 8 0 2.120767 -1.148552 1.679622 24 1 0 4.033077 -0.808529 2.437674 25 1 0 3.931602 -1.408768 0.763298 26 1 0 4.158080 1.337276 1.321249 27 1 0 3.204221 0.749157 -0.064902 28 1 0 -0.515523 -0.920686 1.880444 29 1 0 -0.556479 0.827904 1.914592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523069 0.000000 3 C 2.553145 1.526764 0.000000 4 C 3.900570 2.527650 1.524967 0.000000 5 H 4.706389 3.472874 2.161685 1.090799 0.000000 6 H 4.202655 2.805700 2.158101 1.090995 1.768178 7 H 4.195044 2.748969 2.161642 1.091214 1.774403 8 C 1.510871 2.528684 3.899493 5.055468 5.982061 9 O 2.423437 2.841843 4.359345 5.229459 6.255618 10 O 2.357745 3.712311 4.910451 6.211168 7.058885 11 C 3.706162 4.903637 6.227588 7.430478 8.342569 12 C 4.730065 6.100345 7.280026 8.601418 9.436379 13 H 5.701472 7.001650 8.253571 9.523149 10.397544 14 H 4.829217 6.249724 7.321318 8.684125 9.469684 15 H 4.829086 6.248980 7.322841 8.699354 9.473191 16 H 4.029626 5.059062 6.445057 7.555413 8.499846 17 H 4.029819 5.060017 6.443374 7.537992 8.495995 18 H 1.093176 2.167422 2.808315 4.206212 4.897852 19 H 1.092686 2.169439 2.814458 4.240789 4.907243 20 O 2.942781 2.441237 1.440847 2.409097 2.673286 21 C 3.547735 3.442055 2.337395 3.366716 3.283502 22 C 3.855039 3.547445 2.295925 3.133569 2.906015 23 O 2.939459 2.404018 1.428768 2.434354 2.662867 24 H 4.780514 4.208068 2.771076 3.069384 2.476730 25 H 4.246219 4.236192 3.206697 4.142759 3.925822 26 H 4.560096 4.380351 3.176298 3.883864 3.559505 27 H 3.289026 3.659656 2.947693 4.225682 4.296414 28 H 2.157242 1.091991 2.136994 2.748822 3.726930 29 H 2.155103 1.091729 2.136302 2.704309 3.723430 6 7 8 9 10 6 H 0.000000 7 H 1.775914 0.000000 8 C 5.208591 5.173519 0.000000 9 O 5.252965 5.180432 1.206838 0.000000 10 O 6.407209 6.396707 1.350378 2.251878 0.000000 11 C 7.548280 7.522614 2.375950 2.668545 1.447540 12 C 8.771823 8.767803 3.647783 4.149579 2.390659 13 H 9.651587 9.638602 4.490611 4.777090 3.343848 14 H 8.797861 8.981711 3.935366 4.575678 2.655112 15 H 9.000179 8.832261 3.935306 4.575636 2.655106 16 H 7.733390 7.489424 2.635873 2.621433 2.072292 17 H 7.498082 7.664360 2.635999 2.621540 2.072327 18 H 4.382441 4.738665 2.117568 3.105311 2.581584 19 H 4.774861 4.457261 2.118831 3.108854 2.579573 20 O 2.648564 3.360553 4.346710 4.987198 5.139364 21 C 3.862369 4.235711 5.034545 5.879383 5.568801 22 C 3.986363 3.714709 5.343205 6.114688 5.963271 23 O 3.370704 2.743327 4.332299 4.956137 5.140775 24 H 3.936678 3.636245 6.261340 6.929390 6.978714 25 H 5.038236 4.594515 5.666651 6.540040 6.093753 26 H 4.248242 4.848164 6.019312 6.843208 6.525891 27 H 4.685537 5.023985 4.685411 5.681645 4.969276 28 H 3.158813 2.519419 2.772949 2.794146 4.016947 29 H 2.535866 2.997404 2.765962 2.783467 4.012118 11 12 13 14 15 11 C 0.000000 12 C 1.513061 0.000000 13 H 2.143534 1.092391 0.000000 14 H 2.160509 1.091519 1.769890 0.000000 15 H 2.160509 1.091519 1.769896 1.770817 0.000000 16 H 1.091334 2.172687 2.511268 3.079132 2.521775 17 H 1.091336 2.172670 2.511232 2.521763 3.079122 18 H 3.956031 4.779641 5.791712 4.627846 4.951979 19 H 3.955161 4.776845 5.789585 4.947488 4.625036 20 O 6.508309 7.396193 8.410012 7.222911 7.494496 21 C 7.005857 7.671660 8.740548 7.446640 7.599627 22 C 7.391098 8.113533 9.173516 8.069913 7.896150 23 O 6.503036 7.403703 8.413212 7.511846 7.233561 24 H 8.395554 9.174811 10.226997 9.137045 8.973278 25 H 7.506622 8.072147 9.139548 8.046091 7.716111 26 H 7.949514 8.564497 9.633059 8.248670 8.519754 27 H 6.399758 6.896513 7.979591 6.603064 6.784304 28 H 5.055438 6.334979 7.165816 6.659795 6.421390 29 H 5.048990 6.330228 7.160250 6.419215 6.654573 16 17 18 19 20 16 H 0.000000 17 H 1.762861 0.000000 18 H 4.531157 4.176183 0.000000 19 H 4.177463 4.530376 1.748306 0.000000 20 O 6.946444 6.653912 2.623501 3.290734 0.000000 21 C 7.474212 7.319348 3.148028 3.487772 1.427326 22 C 7.661971 7.840167 3.868031 3.494183 2.316824 23 O 6.637399 6.938341 3.312979 2.631674 2.288504 24 H 8.631869 8.801271 4.815658 4.500560 2.821751 25 H 7.756903 8.083807 4.278688 3.625795 3.246232 26 H 8.477150 8.205940 4.042828 4.561790 2.058645 27 H 6.952664 6.776767 2.714370 3.119869 2.077006 28 H 4.972652 5.275630 3.069027 2.523300 3.367250 29 H 5.266371 4.967077 2.520214 3.068632 2.724731 21 22 23 24 25 21 C 0.000000 22 C 1.523731 0.000000 23 O 2.299633 1.423693 0.000000 24 H 2.181811 1.096176 2.084990 0.000000 25 H 2.203640 1.089550 2.046090 1.781606 0.000000 26 H 1.091207 2.199501 3.233947 2.422087 2.811291 27 H 1.095507 2.178688 2.796164 3.062070 2.423146 28 H 4.256921 4.011742 2.653730 4.583977 4.611199 29 H 3.988180 4.346918 3.336051 4.900566 5.145002 26 27 28 29 26 H 0.000000 27 H 1.782455 0.000000 28 H 5.220503 4.517658 0.000000 29 H 4.778973 4.250583 1.749403 0.000000 Stoichiometry C9H16O4 Framework group C1[X(C9H16O4)] Deg. of freedom 81 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 0.397777 0.011246 0.003585 2 6 0 -0.688232 1.079100 0.000396 3 6 0 -2.105686 0.512167 0.020860 4 6 0 -3.156891 1.614887 0.087975 5 1 0 -4.159195 1.187152 0.040316 6 1 0 -3.063648 2.164321 1.025897 7 1 0 -3.030895 2.309968 -0.743732 8 6 0 1.792903 0.591098 -0.007691 9 8 0 2.069340 1.765814 -0.016829 10 8 0 2.721170 -0.389636 -0.006340 11 6 0 4.103780 0.038914 -0.016778 12 6 0 4.969581 -1.201945 -0.013515 13 1 0 6.023503 -0.914702 -0.021216 14 1 0 4.785969 -1.806029 0.876868 15 1 0 4.776155 -1.817533 -0.893885 16 1 0 4.271231 0.653158 -0.903160 17 1 0 4.281041 0.664606 0.859636 18 1 0 0.310327 -0.628946 0.885368 19 1 0 0.301645 -0.647594 -0.862817 20 8 0 -2.286383 -0.364589 1.149880 21 6 0 -2.656703 -1.661097 0.681704 22 6 0 -3.107858 -1.403937 -0.750806 23 8 0 -2.292795 -0.302652 -1.137776 24 1 0 -4.171203 -1.142384 -0.800701 25 1 0 -2.910064 -2.231126 -1.431802 26 1 0 -3.446870 -2.056212 1.322214 27 1 0 -1.793897 -2.335260 0.716445 28 1 0 -0.586900 1.714006 -0.882254 29 1 0 -0.569880 1.732489 0.866968 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7291329 0.3286433 0.2980260 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 851.2830644460 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 447 RedAO= T EigKep= 2.58D-06 NBF= 447 NBsUse= 447 1.00D-06 EigRej= -1.00D+00 NBFU= 447 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379803/Gau-2662891.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000077 0.000000 -0.000018 Ang= 0.01 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) = -653.703670677 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0040 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 0.000001731 -0.000001023 -0.000000800 2 6 0.000001276 0.000002422 0.000001164 3 6 0.000006234 -0.000006132 0.000000095 4 6 0.000002154 0.000002985 0.000000653 5 1 -0.000000356 0.000001894 -0.000000791 6 1 -0.000000580 -0.000002574 0.000001434 7 1 -0.000001011 -0.000002978 -0.000001808 8 6 -0.000000739 -0.000001119 -0.000001009 9 8 0.000000162 0.000002081 0.000000909 10 8 0.000000924 -0.000004487 -0.000000234 11 6 -0.000000543 0.000001011 -0.000000165 12 6 0.000000355 0.000000212 0.000000402 13 1 -0.000000017 -0.000000122 0.000000148 14 1 -0.000000109 0.000000167 -0.000000048 15 1 0.000000149 0.000000153 -0.000000143 16 1 0.000000193 -0.000000304 -0.000000207 17 1 0.000000040 -0.000000347 0.000000365 18 1 -0.000001678 0.000001642 0.000003828 19 1 0.000001148 0.000000762 -0.000003088 20 8 0.000001197 0.000004518 -0.000006121 21 6 0.000000392 -0.000001008 -0.000000778 22 6 0.000001492 0.000003520 0.000003491 23 8 -0.000009444 -0.000001658 0.000002540 24 1 -0.000000193 -0.000002057 -0.000000548 25 1 -0.000001549 0.000000903 -0.000000844 26 1 -0.000000238 0.000000190 0.000001208 27 1 -0.000000453 0.000002520 0.000000165 28 1 0.000001734 -0.000000478 0.000000724 29 1 -0.000002272 -0.000000692 -0.000000543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009444 RMS 0.000002160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005984 RMS 0.000001481 Search for a local minimum. Step number 10 out of a maximum of 161 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 8 9 10 DE= -2.79D-08 DEPred=-1.70D-08 R= 1.64D+00 Trust test= 1.64D+00 RLast= 3.81D-03 DXMaxT set to 1.21D-01 ITU= 0 0 0 0 1 -1 -1 1 1 0 Eigenvalues --- 0.00114 0.00251 0.00385 0.00465 0.00593 Eigenvalues --- 0.00734 0.01062 0.01213 0.02336 0.03673 Eigenvalues --- 0.03915 0.04599 0.04863 0.05015 0.05146 Eigenvalues --- 0.05314 0.05402 0.05487 0.05665 0.05667 Eigenvalues --- 0.05673 0.05678 0.05730 0.05831 0.06057 Eigenvalues --- 0.08216 0.08580 0.09541 0.09616 0.10275 Eigenvalues --- 0.10986 0.11121 0.11281 0.11696 0.12108 Eigenvalues --- 0.13460 0.13630 0.14185 0.15799 0.15990 Eigenvalues --- 0.16000 0.16000 0.16001 0.16070 0.19666 Eigenvalues --- 0.21923 0.21933 0.21993 0.23149 0.25001 Eigenvalues --- 0.25003 0.25101 0.28318 0.29859 0.30103 Eigenvalues --- 0.30582 0.31044 0.31295 0.34111 0.34184 Eigenvalues --- 0.34452 0.34538 0.34562 0.34603 0.34638 Eigenvalues --- 0.34638 0.34658 0.34659 0.34660 0.34682 Eigenvalues --- 0.34700 0.34739 0.34884 0.35373 0.36992 Eigenvalues --- 0.37766 0.38577 0.40808 0.41976 0.54940 Eigenvalues --- 1.01462 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.33755060D-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: 2.10209 -1.27923 0.17714 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00044884 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87818 -0.00000 -0.00001 0.00001 0.00000 2.87818 R2 2.85513 -0.00000 0.00001 -0.00001 0.00000 2.85514 R3 2.06580 -0.00000 -0.00001 0.00002 0.00000 2.06581 R4 2.06488 0.00000 0.00001 -0.00001 -0.00000 2.06488 R5 2.88517 -0.00000 0.00003 -0.00003 -0.00001 2.88516 R6 2.06356 -0.00000 -0.00001 0.00001 0.00000 2.06357 R7 2.06307 0.00000 0.00001 -0.00001 -0.00000 2.06307 R8 2.88177 -0.00000 -0.00001 0.00000 -0.00001 2.88176 R9 2.72281 0.00001 0.00001 0.00001 0.00002 2.72282 R10 2.69998 -0.00001 0.00001 -0.00002 -0.00001 2.69997 R11 2.06131 -0.00000 -0.00000 -0.00000 -0.00000 2.06131 R12 2.06168 -0.00000 -0.00001 0.00000 -0.00000 2.06168 R13 2.06210 0.00000 0.00000 0.00000 0.00001 2.06210 R14 2.28059 0.00000 -0.00000 0.00000 -0.00000 2.28059 R15 2.55184 -0.00000 -0.00000 -0.00000 -0.00000 2.55184 R16 2.73545 -0.00000 0.00001 -0.00001 0.00000 2.73545 R17 2.85927 -0.00000 0.00000 -0.00000 -0.00000 2.85927 R18 2.06232 0.00000 -0.00000 -0.00000 -0.00000 2.06232 R19 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R20 2.06432 -0.00000 0.00000 -0.00000 -0.00000 2.06432 R21 2.06267 0.00000 -0.00000 0.00000 0.00000 2.06267 R22 2.06267 0.00000 -0.00000 0.00000 0.00000 2.06267 R23 2.69726 -0.00000 0.00002 -0.00002 -0.00000 2.69725 R24 2.87944 0.00000 -0.00004 0.00003 -0.00001 2.87943 R25 2.06208 0.00000 -0.00000 0.00000 -0.00000 2.06208 R26 2.07021 0.00000 0.00000 -0.00000 0.00000 2.07021 R27 2.69039 0.00000 0.00003 -0.00002 0.00001 2.69040 R28 2.07147 -0.00000 -0.00000 0.00000 -0.00000 2.07147 R29 2.05895 -0.00000 0.00001 -0.00001 -0.00000 2.05895 A1 1.97069 0.00000 0.00001 -0.00001 -0.00000 1.97069 A2 1.93397 -0.00000 -0.00008 0.00003 -0.00004 1.93392 A3 1.93730 0.00000 0.00007 -0.00003 0.00004 1.93734 A4 1.88036 0.00000 -0.00001 -0.00001 -0.00002 1.88034 A5 1.88255 -0.00000 -0.00000 0.00001 0.00001 1.88256 A6 1.85401 0.00000 0.00002 -0.00000 0.00002 1.85402 A7 1.98408 -0.00000 0.00001 -0.00002 -0.00001 1.98406 A8 1.92109 0.00000 -0.00003 0.00004 0.00001 1.92110 A9 1.91841 -0.00000 -0.00001 -0.00000 -0.00001 1.91840 A10 1.88902 -0.00000 -0.00005 -0.00000 -0.00005 1.88897 A11 1.88835 0.00000 0.00008 -0.00002 0.00006 1.88842 A12 1.85830 -0.00000 -0.00001 0.00001 -0.00000 1.85830 A13 1.95202 0.00000 0.00002 -0.00002 0.00001 1.95202 A14 1.93145 -0.00000 0.00007 -0.00004 0.00004 1.93149 A15 1.89915 -0.00000 -0.00000 -0.00005 -0.00005 1.89909 A16 1.89555 -0.00000 -0.00004 0.00005 0.00001 1.89556 A17 1.93671 -0.00000 -0.00003 -0.00000 -0.00003 1.93668 A18 1.84625 0.00000 -0.00002 0.00006 0.00003 1.84628 A19 1.92616 -0.00000 -0.00000 -0.00001 -0.00002 1.92614 A20 1.92100 0.00000 0.00006 -0.00001 0.00005 1.92105 A21 1.92567 -0.00000 -0.00009 0.00003 -0.00006 1.92561 A22 1.88975 -0.00000 0.00000 -0.00000 0.00000 1.88975 A23 1.89924 0.00000 0.00003 -0.00000 0.00002 1.89927 A24 1.90137 0.00000 -0.00000 -0.00000 -0.00000 1.90137 A25 2.19585 -0.00000 0.00001 -0.00001 -0.00000 2.19584 A26 1.93479 -0.00000 0.00001 -0.00001 -0.00000 1.93479 A27 2.15254 0.00000 -0.00001 0.00002 0.00001 2.15255 A28 2.02813 -0.00000 0.00000 -0.00001 -0.00000 2.02813 A29 1.87941 -0.00000 0.00001 -0.00001 -0.00000 1.87941 A30 1.89551 0.00000 -0.00000 0.00000 -0.00000 1.89551 A31 1.89556 -0.00000 0.00000 -0.00000 -0.00000 1.89556 A32 1.95577 0.00000 -0.00000 0.00000 0.00000 1.95577 A33 1.95574 0.00000 -0.00000 0.00000 0.00000 1.95575 A34 1.88035 -0.00000 -0.00000 0.00000 0.00000 1.88036 A35 1.91390 -0.00000 0.00000 -0.00001 -0.00000 1.91389 A36 1.93839 0.00000 -0.00000 0.00000 0.00000 1.93839 A37 1.93839 0.00000 -0.00000 0.00000 0.00000 1.93839 A38 1.88975 0.00000 -0.00000 0.00000 0.00000 1.88975 A39 1.88976 0.00000 -0.00000 0.00000 -0.00000 1.88975 A40 1.89230 -0.00000 0.00000 0.00000 0.00000 1.89230 A41 1.90524 -0.00000 -0.00001 -0.00002 -0.00002 1.90522 A42 1.80482 -0.00000 0.00001 -0.00002 -0.00001 1.80481 A43 1.90101 0.00000 -0.00001 -0.00002 -0.00003 1.90098 A44 1.92223 -0.00000 0.00002 -0.00002 0.00001 1.92224 A45 1.98072 0.00000 0.00001 0.00001 0.00002 1.98074 A46 1.94643 0.00000 -0.00003 0.00004 0.00001 1.94644 A47 1.90590 -0.00000 -0.00000 0.00000 0.00000 1.90590 A48 1.78910 0.00000 -0.00004 0.00005 0.00001 1.78911 A49 1.95011 0.00000 -0.00000 0.00003 0.00003 1.95014 A50 1.98857 -0.00000 0.00001 -0.00002 -0.00001 1.98856 A51 1.93736 -0.00000 -0.00001 -0.00001 -0.00001 1.93735 A52 1.88963 -0.00000 0.00003 -0.00005 -0.00002 1.88961 A53 1.90583 -0.00000 0.00001 -0.00000 0.00001 1.90583 A54 1.87099 -0.00000 0.00007 -0.00008 -0.00000 1.87099 D1 -3.13503 -0.00000 -0.00019 -0.00001 -0.00020 -3.13522 D2 1.02587 0.00000 -0.00011 -0.00002 -0.00013 1.02574 D3 -1.01559 -0.00000 -0.00008 -0.00005 -0.00013 -1.01572 D4 -1.02387 -0.00000 -0.00026 -0.00001 -0.00026 -1.02414 D5 3.13702 0.00000 -0.00018 -0.00002 -0.00020 3.13683 D6 1.09557 0.00000 -0.00015 -0.00005 -0.00019 1.09537 D7 1.03177 -0.00000 -0.00024 -0.00000 -0.00024 1.03153 D8 -1.09052 0.00000 -0.00016 -0.00002 -0.00018 -1.09070 D9 -3.13197 0.00000 -0.00013 -0.00005 -0.00018 -3.13215 D10 0.00148 0.00000 0.00062 0.00022 0.00084 0.00232 D11 -3.14008 0.00000 0.00061 0.00019 0.00080 -3.13928 D12 -2.13988 0.00000 0.00072 0.00019 0.00092 -2.13897 D13 1.00175 0.00000 0.00072 0.00016 0.00088 1.00263 D14 2.14861 0.00000 0.00071 0.00020 0.00091 2.14952 D15 -0.99295 0.00000 0.00070 0.00016 0.00087 -0.99208 D16 3.09137 0.00000 -0.00023 0.00010 -0.00012 3.09125 D17 0.97540 -0.00000 -0.00023 0.00007 -0.00016 0.97524 D18 -1.04608 -0.00000 -0.00025 0.00006 -0.00019 -1.04627 D19 -1.05178 0.00000 -0.00030 0.00014 -0.00016 -1.05194 D20 3.11544 -0.00000 -0.00031 0.00011 -0.00019 3.11524 D21 1.09396 -0.00000 -0.00032 0.00009 -0.00022 1.09373 D22 0.95526 0.00000 -0.00029 0.00013 -0.00015 0.95511 D23 -1.16071 -0.00000 -0.00029 0.00011 -0.00019 -1.16090 D24 3.10100 -0.00000 -0.00031 0.00009 -0.00022 3.10078 D25 3.08176 -0.00000 0.00034 -0.00003 0.00031 3.08207 D26 -1.11666 -0.00000 0.00038 -0.00004 0.00034 -1.11632 D27 0.98221 -0.00000 0.00037 -0.00004 0.00033 0.98254 D28 -1.06482 -0.00000 0.00041 -0.00005 0.00036 -1.06446 D29 1.01994 0.00000 0.00046 -0.00006 0.00039 1.02033 D30 3.11882 0.00000 0.00044 -0.00006 0.00038 3.11920 D31 0.95750 0.00000 0.00035 0.00005 0.00039 0.95789 D32 3.04226 0.00000 0.00039 0.00003 0.00042 3.04268 D33 -1.14205 0.00000 0.00037 0.00004 0.00041 -1.14164 D34 -2.11547 0.00000 0.00030 -0.00007 0.00023 -2.11524 D35 2.01869 -0.00000 0.00025 -0.00006 0.00019 2.01888 D36 -0.06131 -0.00000 0.00032 -0.00012 0.00020 -0.06111 D37 2.50483 0.00000 -0.00017 0.00004 -0.00013 2.50470 D38 -1.62345 -0.00000 -0.00016 -0.00001 -0.00017 -1.62363 D39 0.42915 0.00000 -0.00024 0.00008 -0.00016 0.42899 D40 3.14143 0.00000 0.00010 0.00003 0.00013 3.14156 D41 -0.00012 0.00000 0.00009 0.00000 0.00009 -0.00003 D42 -3.14149 -0.00000 -0.00004 -0.00002 -0.00007 -3.14156 D43 -1.02008 -0.00000 -0.00005 -0.00002 -0.00007 -1.02015 D44 1.02029 -0.00000 -0.00005 -0.00002 -0.00007 1.02022 D45 3.14159 -0.00000 -0.00001 -0.00000 -0.00001 3.14158 D46 -1.05367 -0.00000 -0.00001 -0.00000 -0.00001 -1.05369 D47 1.05366 0.00000 -0.00001 0.00000 -0.00001 1.05365 D48 1.05815 0.00000 -0.00001 0.00000 -0.00001 1.05814 D49 -3.13711 0.00000 -0.00001 -0.00000 -0.00001 -3.13712 D50 -1.02978 0.00000 -0.00001 0.00000 -0.00001 -1.02979 D51 -1.05811 -0.00000 -0.00001 -0.00001 -0.00001 -1.05813 D52 1.02981 -0.00000 -0.00001 -0.00001 -0.00001 1.02979 D53 3.13714 -0.00000 -0.00001 -0.00000 -0.00001 3.13713 D54 -0.29798 0.00000 -0.00027 0.00011 -0.00017 -0.29815 D55 -2.40957 0.00000 -0.00029 0.00012 -0.00017 -2.40975 D56 1.78388 0.00000 -0.00029 0.00013 -0.00016 1.78372 D57 0.54465 -0.00000 0.00010 -0.00003 0.00007 0.54473 D58 -1.53096 -0.00000 0.00014 -0.00007 0.00007 -1.53089 D59 2.58196 -0.00000 0.00012 -0.00008 0.00005 2.58200 D60 2.60138 -0.00000 0.00010 -0.00006 0.00004 2.60142 D61 0.52577 -0.00000 0.00014 -0.00010 0.00004 0.52581 D62 -1.64450 -0.00000 0.00012 -0.00010 0.00002 -1.64449 D63 -1.52046 0.00000 0.00009 -0.00002 0.00007 -1.52039 D64 2.68712 0.00000 0.00012 -0.00006 0.00006 2.68718 D65 0.51684 -0.00000 0.00010 -0.00006 0.00004 0.51688 D66 -0.60144 -0.00000 0.00008 -0.00002 0.00006 -0.60138 D67 1.48310 0.00000 0.00005 0.00005 0.00009 1.48319 D68 -2.70844 0.00000 0.00007 0.00000 0.00008 -2.70836 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001802 0.001800 NO RMS Displacement 0.000449 0.001200 YES Predicted change in Energy=-6.198207D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001004 0.006496 0.002100 2 6 0 0.000373 -0.026237 1.524817 3 6 0 1.397923 -0.004991 2.139148 4 6 0 1.347421 0.032298 3.662816 5 1 0 2.355389 -0.013940 4.077183 6 1 0 0.881387 0.959564 3.999350 7 1 0 0.771100 -0.812363 4.043812 8 6 0 -1.390190 -0.006266 -0.587097 9 8 0 -2.421781 -0.036292 0.038504 10 8 0 -1.341121 0.020699 -1.936313 11 6 0 -2.615624 0.011805 -2.622561 12 6 0 -2.337245 0.045377 -4.109413 13 1 0 -3.280637 0.039605 -4.660136 14 1 0 -1.785569 0.946008 -4.384968 15 1 0 -1.754765 -0.824211 -4.419168 16 1 0 -3.163265 -0.885135 -2.328288 17 1 0 -3.193937 0.877132 -2.294265 18 1 0 0.510715 0.900421 -0.366859 19 1 0 0.546402 -0.847053 -0.407723 20 8 0 2.139817 1.139893 1.675576 21 6 0 3.328208 0.694838 1.022196 22 6 0 3.473883 -0.745806 1.496608 23 8 0 2.120641 -1.148559 1.679478 24 1 0 4.033077 -0.808813 2.437317 25 1 0 3.931310 -1.408726 0.762839 26 1 0 4.158084 1.337205 1.321193 27 1 0 3.203917 0.749382 -0.064872 28 1 0 -0.515451 -0.920703 1.880210 29 1 0 -0.556569 0.827872 1.914924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523069 0.000000 3 C 2.553133 1.526761 0.000000 4 C 3.900557 2.527648 1.524961 0.000000 5 H 4.706362 3.472869 2.161667 1.090797 0.000000 6 H 4.202550 2.805584 2.158131 1.090992 1.768177 7 H 4.195117 2.749063 2.161597 1.091218 1.774420 8 C 1.510872 2.528685 3.899485 5.055468 5.982050 9 O 2.423436 2.841841 4.359337 5.229457 6.255620 10 O 2.357742 3.712308 4.910438 6.211170 7.058861 11 C 3.706159 4.903635 6.227577 7.430485 8.342554 12 C 4.730059 6.100339 7.280009 8.601423 9.436349 13 H 5.701465 7.001643 8.253555 9.523156 10.397519 14 H 4.829171 6.249834 7.321415 8.684315 9.469796 15 H 4.829121 6.248859 7.322709 8.699175 9.473009 16 H 4.029679 5.058926 6.444926 7.555217 8.499682 17 H 4.029758 5.060147 6.443483 7.538202 8.496139 18 H 1.093178 2.167391 2.808376 4.206186 4.897794 19 H 1.092685 2.169470 2.814375 4.240776 4.907229 20 O 2.942725 2.441272 1.440855 2.409104 2.673110 21 C 3.547492 3.441956 2.337379 3.366802 3.283548 22 C 3.854919 3.547372 2.295926 3.133647 2.906204 23 O 2.939491 2.403968 1.428764 2.434322 2.662979 24 H 4.780442 4.208061 2.771114 3.069538 2.477019 25 H 4.246043 4.236053 3.206672 4.142813 3.926045 26 H 4.559836 4.380296 3.176323 3.884045 3.559604 27 H 3.288619 3.659425 2.947608 4.225689 4.296427 28 H 2.157249 1.091993 2.136955 2.748852 3.727014 29 H 2.155097 1.091728 2.136346 2.704301 3.723374 6 7 8 9 10 6 H 0.000000 7 H 1.775913 0.000000 8 C 5.208492 5.173614 0.000000 9 O 5.252709 5.180662 1.206838 0.000000 10 O 6.407270 6.396667 1.350377 2.251882 0.000000 11 C 7.548314 7.522611 2.375948 2.668549 1.447540 12 C 8.771965 8.767702 3.647779 4.149582 2.390656 13 H 9.651708 9.638523 4.490606 4.777092 3.343844 14 H 8.798275 8.981802 3.935350 4.575673 2.655117 15 H 9.000145 8.831883 3.935317 4.575649 2.655098 16 H 7.733120 7.489204 2.635897 2.621457 2.072291 17 H 7.498311 7.664668 2.635967 2.621522 2.072326 18 H 4.382315 4.738718 2.117552 3.105041 2.581936 19 H 4.774765 4.457337 2.118840 3.109109 2.579209 20 O 2.648790 3.360540 4.346760 4.987143 5.139579 21 C 3.862701 4.235637 5.034347 5.879164 5.568651 22 C 3.986608 3.714527 5.343028 6.114600 5.962947 23 O 3.370718 2.743057 4.332219 4.956160 5.140515 24 H 3.937036 3.636115 6.261229 6.929378 6.978448 25 H 5.038435 4.594274 5.666355 6.539877 6.093210 26 H 4.248750 4.848191 6.019122 6.842982 6.525779 27 H 4.685747 5.023836 4.685033 5.681236 4.968967 28 H 3.158689 2.519548 2.772899 2.794308 4.016692 29 H 2.535724 2.997538 2.766012 2.783298 4.012365 11 12 13 14 15 11 C 0.000000 12 C 1.513060 0.000000 13 H 2.143531 1.092391 0.000000 14 H 2.160510 1.091519 1.769890 0.000000 15 H 2.160509 1.091519 1.769896 1.770818 0.000000 16 H 1.091334 2.172687 2.511261 3.079134 2.521778 17 H 1.091336 2.172671 2.511237 2.521762 3.079123 18 H 3.956239 4.780030 5.792027 4.628197 4.952572 19 H 3.954940 4.776438 5.789249 4.946882 4.624671 20 O 6.508516 7.396496 8.410304 7.223327 7.494757 21 C 7.005707 7.671543 8.740427 7.446558 7.599511 22 C 7.390779 8.113116 9.173108 8.069511 7.895652 23 O 6.502783 7.403343 8.412862 7.511538 7.233081 24 H 8.395296 9.174438 10.226635 9.136718 8.972778 25 H 7.506076 8.071433 9.138846 8.045334 7.715329 26 H 7.949402 8.564438 9.632997 8.248656 8.519698 27 H 6.399441 6.896260 7.979328 6.602792 6.784144 28 H 5.055220 6.334653 7.165513 6.659600 6.420855 29 H 5.049202 6.330541 7.160540 6.419739 6.654756 16 17 18 19 20 16 H 0.000000 17 H 1.762862 0.000000 18 H 4.531395 4.176109 0.000000 19 H 4.177517 4.530120 1.748316 0.000000 20 O 6.946535 6.654143 2.623521 3.290451 0.000000 21 C 7.474041 7.319189 3.148016 3.487197 1.427324 22 C 7.661656 7.839928 3.868196 3.493834 2.316814 23 O 6.637111 6.938213 3.313258 2.631642 2.288536 24 H 8.631579 8.801137 4.815799 4.500291 2.821726 25 H 7.756430 8.083327 4.278884 3.625368 3.246228 26 H 8.477008 8.205816 4.042722 4.561182 2.058621 27 H 6.952388 6.776359 2.714285 3.119061 2.077010 28 H 4.972288 5.275675 3.069012 2.523409 3.367251 29 H 5.266318 4.967435 2.520098 3.068649 2.724911 21 22 23 24 25 21 C 0.000000 22 C 1.523727 0.000000 23 O 2.299642 1.423698 0.000000 24 H 2.181828 1.096176 2.084985 0.000000 25 H 2.203628 1.089549 2.046078 1.781608 0.000000 26 H 1.091205 2.199509 3.233971 2.422138 2.811285 27 H 1.095509 2.178690 2.796145 3.062095 2.423146 28 H 4.256745 4.011549 2.653524 4.583884 4.610896 29 H 3.988252 4.346952 3.336041 4.900661 5.144971 26 27 28 29 26 H 0.000000 27 H 1.782456 0.000000 28 H 5.220400 4.517325 0.000000 29 H 4.779110 4.250530 1.749403 0.000000 Stoichiometry C9H16O4 Framework group C1[X(C9H16O4)] Deg. of freedom 81 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 0.397734 0.011272 0.004154 2 6 0 -0.688279 1.079121 0.000241 3 6 0 -2.105725 0.512176 0.020657 4 6 0 -3.156960 1.614892 0.087214 5 1 0 -4.159244 1.187081 0.039846 6 1 0 -3.063710 2.164901 1.024795 7 1 0 -3.030994 2.309471 -0.744922 8 6 0 1.792860 0.591124 -0.007361 9 8 0 2.069292 1.765842 -0.016355 10 8 0 2.721121 -0.389615 -0.006364 11 6 0 4.103730 0.038932 -0.016887 12 6 0 4.969525 -1.201931 -0.013932 13 1 0 6.023446 -0.914689 -0.021718 14 1 0 4.786022 -1.806160 0.876375 15 1 0 4.775988 -1.817375 -0.894378 16 1 0 4.271082 0.653325 -0.903185 17 1 0 4.281091 0.664477 0.859613 18 1 0 0.310219 -0.628327 0.886363 19 1 0 0.301682 -0.648139 -0.861821 20 8 0 -2.286638 -0.364248 1.149912 21 6 0 -2.656583 -1.660959 0.682007 22 6 0 -3.107539 -1.404263 -0.750645 23 8 0 -2.292586 -0.302954 -1.137796 24 1 0 -4.170914 -1.142890 -0.800821 25 1 0 -2.909476 -2.231605 -1.431376 26 1 0 -3.446770 -2.056060 1.322498 27 1 0 -1.793636 -2.334926 0.717080 28 1 0 -0.586806 1.713587 -0.882711 29 1 0 -0.570068 1.732943 0.866505 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7290734 0.3286535 0.2980335 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 851.2864375674 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 447 RedAO= T EigKep= 2.58D-06 NBF= 447 NBsUse= 447 1.00D-06 EigRej= -1.00D+00 NBFU= 447 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379803/Gau-2662891.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000067 0.000007 -0.000008 Ang= 0.01 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) = -653.703670692 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0040 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 -0.000000658 -0.000006040 -0.000000973 2 6 -0.000001842 0.000003127 0.000000665 3 6 -0.000000820 0.000000372 0.000003315 4 6 0.000000295 -0.000001684 0.000000485 5 1 -0.000000004 -0.000000363 0.000000857 6 1 0.000000073 0.000000117 -0.000000079 7 1 0.000000392 0.000000164 0.000000359 8 6 0.000001381 -0.000000151 0.000000567 9 8 -0.000000523 0.000002080 -0.000000514 10 8 -0.000000580 -0.000002949 0.000000142 11 6 0.000000243 0.000001091 -0.000000075 12 6 -0.000000306 0.000000093 -0.000000153 13 1 -0.000000007 -0.000000057 -0.000000184 14 1 -0.000000142 0.000000107 0.000000157 15 1 0.000000115 0.000000141 -0.000000022 16 1 0.000000157 -0.000000319 -0.000000266 17 1 -0.000000316 -0.000000327 0.000000082 18 1 -0.000000882 0.000002252 0.000001132 19 1 0.000001182 0.000002648 -0.000000399 20 8 -0.000004655 -0.000004287 -0.000004678 21 6 0.000000055 0.000002056 0.000000540 22 6 0.000001947 -0.000002988 0.000001079 23 8 0.000000616 0.000004912 -0.000001250 24 1 0.000000677 0.000000725 -0.000001090 25 1 0.000000985 0.000000736 -0.000000740 26 1 0.000001785 -0.000001087 0.000000780 27 1 0.000000780 0.000001170 0.000000749 28 1 -0.000000010 -0.000000636 -0.000000214 29 1 0.000000065 -0.000000904 -0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006040 RMS 0.000001594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002497 RMS 0.000000852 Search for a local minimum. Step number 11 out of a maximum of 161 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 8 9 10 11 DE= -1.43D-08 DEPred=-6.20D-09 R= 2.31D+00 Trust test= 2.31D+00 RLast= 2.61D-03 DXMaxT set to 1.21D-01 ITU= 0 0 0 0 0 1 -1 -1 1 1 0 Eigenvalues --- 0.00097 0.00203 0.00329 0.00465 0.00593 Eigenvalues --- 0.00688 0.01061 0.01242 0.02323 0.03641 Eigenvalues --- 0.03922 0.04603 0.04865 0.05026 0.05159 Eigenvalues --- 0.05318 0.05407 0.05436 0.05665 0.05667 Eigenvalues --- 0.05674 0.05681 0.05742 0.05831 0.06066 Eigenvalues --- 0.08230 0.08604 0.09492 0.09618 0.10280 Eigenvalues --- 0.10986 0.11171 0.11282 0.11801 0.12138 Eigenvalues --- 0.13500 0.13632 0.14214 0.15984 0.15996 Eigenvalues --- 0.16000 0.16000 0.16015 0.16337 0.19945 Eigenvalues --- 0.21919 0.21935 0.21971 0.23293 0.25001 Eigenvalues --- 0.25004 0.25162 0.28354 0.29948 0.30112 Eigenvalues --- 0.30677 0.31045 0.31308 0.34109 0.34187 Eigenvalues --- 0.34459 0.34538 0.34570 0.34604 0.34638 Eigenvalues --- 0.34638 0.34658 0.34659 0.34667 0.34677 Eigenvalues --- 0.34696 0.34740 0.34890 0.35700 0.37072 Eigenvalues --- 0.37847 0.38580 0.40838 0.42095 0.54941 Eigenvalues --- 1.01464 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-8.40083684D-10. 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: 1.61865 -0.61865 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00035195 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87818 0.00000 0.00000 0.00000 0.00000 2.87818 R2 2.85514 0.00000 0.00000 0.00000 0.00000 2.85514 R3 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R4 2.06488 -0.00000 -0.00000 -0.00000 -0.00000 2.06487 R5 2.88516 0.00000 -0.00000 0.00001 0.00001 2.88517 R6 2.06357 0.00000 0.00000 -0.00000 0.00000 2.06357 R7 2.06307 -0.00000 -0.00000 -0.00000 -0.00000 2.06307 R8 2.88176 0.00000 -0.00001 0.00001 0.00000 2.88176 R9 2.72282 -0.00000 0.00001 -0.00001 -0.00000 2.72282 R10 2.69997 -0.00000 -0.00001 -0.00000 -0.00001 2.69997 R11 2.06131 0.00000 -0.00000 0.00000 -0.00000 2.06131 R12 2.06168 0.00000 -0.00000 0.00000 -0.00000 2.06167 R13 2.06210 -0.00000 0.00000 -0.00000 0.00000 2.06210 R14 2.28059 0.00000 -0.00000 0.00000 -0.00000 2.28059 R15 2.55184 0.00000 -0.00000 0.00000 -0.00000 2.55184 R16 2.73545 0.00000 0.00000 0.00000 0.00000 2.73546 R17 2.85927 0.00000 -0.00000 0.00000 -0.00000 2.85927 R18 2.06232 0.00000 -0.00000 0.00000 -0.00000 2.06232 R19 2.06233 0.00000 -0.00000 0.00000 -0.00000 2.06233 R20 2.06432 0.00000 -0.00000 0.00000 0.00000 2.06432 R21 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R22 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R23 2.69725 0.00000 -0.00000 0.00001 0.00001 2.69726 R24 2.87943 0.00000 -0.00001 0.00000 -0.00000 2.87942 R25 2.06208 0.00000 -0.00000 0.00000 0.00000 2.06208 R26 2.07021 -0.00000 0.00000 -0.00000 -0.00000 2.07021 R27 2.69040 0.00000 0.00001 0.00000 0.00001 2.69041 R28 2.07147 -0.00000 -0.00000 -0.00000 -0.00000 2.07147 R29 2.05895 0.00000 -0.00000 0.00000 0.00000 2.05895 A1 1.97069 0.00000 -0.00000 0.00000 0.00000 1.97069 A2 1.93392 -0.00000 -0.00003 -0.00001 -0.00004 1.93389 A3 1.93734 -0.00000 0.00003 0.00000 0.00003 1.93737 A4 1.88034 -0.00000 -0.00002 -0.00001 -0.00003 1.88031 A5 1.88256 0.00000 0.00001 0.00002 0.00003 1.88259 A6 1.85402 0.00000 0.00001 -0.00000 0.00000 1.85402 A7 1.98406 -0.00000 -0.00001 0.00000 -0.00001 1.98406 A8 1.92110 -0.00000 0.00001 -0.00001 -0.00001 1.92109 A9 1.91840 0.00000 -0.00001 0.00001 0.00000 1.91840 A10 1.88897 -0.00000 -0.00003 0.00001 -0.00002 1.88896 A11 1.88842 0.00000 0.00004 -0.00001 0.00003 1.88845 A12 1.85830 0.00000 -0.00000 0.00000 -0.00000 1.85830 A13 1.95202 -0.00000 0.00000 0.00000 0.00001 1.95203 A14 1.93149 -0.00000 0.00002 -0.00002 0.00001 1.93150 A15 1.89909 0.00000 -0.00003 0.00003 -0.00000 1.89909 A16 1.89556 0.00000 0.00000 0.00001 0.00001 1.89557 A17 1.93668 0.00000 -0.00002 0.00001 -0.00001 1.93667 A18 1.84628 -0.00000 0.00002 -0.00003 -0.00001 1.84627 A19 1.92614 0.00000 -0.00001 0.00001 0.00000 1.92614 A20 1.92105 -0.00000 0.00003 -0.00001 0.00002 1.92107 A21 1.92561 0.00000 -0.00004 0.00001 -0.00003 1.92558 A22 1.88975 -0.00000 0.00000 -0.00001 -0.00000 1.88975 A23 1.89927 -0.00000 0.00001 -0.00001 0.00001 1.89928 A24 1.90137 -0.00000 -0.00000 -0.00000 -0.00000 1.90137 A25 2.19584 0.00000 -0.00000 0.00000 0.00000 2.19585 A26 1.93479 0.00000 -0.00000 0.00001 0.00000 1.93479 A27 2.15255 -0.00000 0.00000 -0.00001 -0.00000 2.15255 A28 2.02813 0.00000 -0.00000 0.00000 0.00000 2.02813 A29 1.87941 0.00000 -0.00000 0.00000 0.00000 1.87941 A30 1.89551 -0.00000 -0.00000 -0.00000 -0.00000 1.89551 A31 1.89556 0.00000 -0.00000 0.00000 0.00000 1.89556 A32 1.95577 -0.00000 0.00000 -0.00000 -0.00000 1.95577 A33 1.95575 -0.00000 0.00000 -0.00000 0.00000 1.95575 A34 1.88036 0.00000 0.00000 -0.00000 -0.00000 1.88036 A35 1.91389 0.00000 -0.00000 0.00000 0.00000 1.91389 A36 1.93839 -0.00000 0.00000 -0.00000 -0.00000 1.93839 A37 1.93839 -0.00000 0.00000 -0.00000 -0.00000 1.93839 A38 1.88975 -0.00000 0.00000 0.00000 0.00000 1.88975 A39 1.88975 -0.00000 -0.00000 -0.00000 -0.00000 1.88975 A40 1.89230 0.00000 0.00000 -0.00000 -0.00000 1.89230 A41 1.90522 0.00000 -0.00002 0.00003 0.00001 1.90523 A42 1.80481 -0.00000 -0.00000 0.00002 0.00001 1.80483 A43 1.90098 0.00000 -0.00002 0.00003 0.00001 1.90099 A44 1.92224 -0.00000 0.00000 -0.00001 -0.00000 1.92223 A45 1.98074 -0.00000 0.00001 -0.00003 -0.00001 1.98073 A46 1.94644 0.00000 0.00000 -0.00001 -0.00000 1.94644 A47 1.90590 0.00000 0.00000 -0.00001 -0.00001 1.90590 A48 1.78911 -0.00000 0.00001 -0.00001 0.00000 1.78911 A49 1.95014 0.00000 0.00002 -0.00001 0.00001 1.95014 A50 1.98856 -0.00000 -0.00001 -0.00001 -0.00001 1.98854 A51 1.93735 0.00000 -0.00001 0.00001 0.00000 1.93735 A52 1.88961 0.00000 -0.00001 0.00002 0.00001 1.88962 A53 1.90583 -0.00000 0.00000 -0.00000 -0.00000 1.90583 A54 1.87099 0.00000 -0.00000 0.00002 0.00002 1.87101 D1 -3.13522 0.00000 -0.00012 0.00002 -0.00010 -3.13532 D2 1.02574 0.00000 -0.00008 0.00001 -0.00007 1.02567 D3 -1.01572 0.00000 -0.00008 0.00002 -0.00006 -1.01578 D4 -1.02414 -0.00000 -0.00016 -0.00000 -0.00016 -1.02430 D5 3.13683 -0.00000 -0.00012 -0.00001 -0.00013 3.13670 D6 1.09537 -0.00000 -0.00012 -0.00000 -0.00012 1.09525 D7 1.03153 -0.00000 -0.00015 -0.00001 -0.00016 1.03136 D8 -1.09070 -0.00000 -0.00011 -0.00002 -0.00013 -1.09082 D9 -3.13215 -0.00000 -0.00011 -0.00001 -0.00012 -3.13227 D10 0.00232 0.00000 0.00052 0.00011 0.00063 0.00295 D11 -3.13928 0.00000 0.00050 0.00009 0.00059 -3.13869 D12 -2.13897 0.00000 0.00057 0.00013 0.00070 -2.13827 D13 1.00263 0.00000 0.00054 0.00011 0.00065 1.00328 D14 2.14952 0.00000 0.00056 0.00013 0.00069 2.15021 D15 -0.99208 0.00000 0.00054 0.00011 0.00065 -0.99143 D16 3.09125 0.00000 -0.00008 0.00008 0.00001 3.09125 D17 0.97524 -0.00000 -0.00010 0.00008 -0.00002 0.97522 D18 -1.04627 0.00000 -0.00012 0.00011 -0.00001 -1.04628 D19 -1.05194 0.00000 -0.00010 0.00008 -0.00002 -1.05196 D20 3.11524 -0.00000 -0.00012 0.00007 -0.00005 3.11519 D21 1.09373 0.00000 -0.00014 0.00010 -0.00003 1.09370 D22 0.95511 0.00000 -0.00009 0.00008 -0.00002 0.95509 D23 -1.16090 -0.00000 -0.00012 0.00007 -0.00004 -1.16094 D24 3.10078 0.00000 -0.00013 0.00011 -0.00003 3.10075 D25 3.08207 0.00000 0.00019 -0.00002 0.00018 3.08224 D26 -1.11632 0.00000 0.00021 -0.00002 0.00019 -1.11614 D27 0.98254 0.00000 0.00020 -0.00002 0.00018 0.98272 D28 -1.06446 0.00000 0.00023 -0.00003 0.00020 -1.06426 D29 1.02033 0.00000 0.00024 -0.00003 0.00021 1.02055 D30 3.11920 0.00000 0.00024 -0.00003 0.00021 3.11941 D31 0.95789 -0.00000 0.00024 -0.00006 0.00018 0.95807 D32 3.04268 -0.00000 0.00026 -0.00006 0.00020 3.04288 D33 -1.14164 -0.00000 0.00025 -0.00006 0.00019 -1.14145 D34 -2.11524 -0.00000 0.00014 -0.00020 -0.00006 -2.11530 D35 2.01888 -0.00000 0.00012 -0.00020 -0.00008 2.01880 D36 -0.06111 -0.00000 0.00013 -0.00019 -0.00007 -0.06118 D37 2.50470 0.00000 -0.00008 0.00010 0.00002 2.50472 D38 -1.62363 0.00000 -0.00011 0.00012 0.00002 -1.62361 D39 0.42899 0.00000 -0.00010 0.00012 0.00002 0.42901 D40 3.14156 0.00000 0.00008 0.00003 0.00011 -3.14151 D41 -0.00003 0.00000 0.00006 0.00001 0.00007 0.00004 D42 -3.14156 -0.00000 -0.00004 -0.00002 -0.00006 3.14157 D43 -1.02015 -0.00000 -0.00004 -0.00002 -0.00006 -1.02021 D44 1.02022 -0.00000 -0.00004 -0.00002 -0.00006 1.02016 D45 3.14158 -0.00000 -0.00001 -0.00000 -0.00001 3.14157 D46 -1.05369 -0.00000 -0.00001 -0.00000 -0.00001 -1.05370 D47 1.05365 -0.00000 -0.00001 -0.00000 -0.00001 1.05364 D48 1.05814 -0.00000 -0.00001 -0.00000 -0.00001 1.05813 D49 -3.13712 -0.00000 -0.00001 -0.00000 -0.00001 -3.13713 D50 -1.02979 -0.00000 -0.00000 -0.00000 -0.00001 -1.02980 D51 -1.05813 0.00000 -0.00001 0.00000 -0.00001 -1.05813 D52 1.02979 0.00000 -0.00001 0.00000 -0.00001 1.02979 D53 3.13713 0.00000 -0.00001 0.00000 -0.00001 3.13712 D54 -0.29815 0.00000 -0.00010 0.00019 0.00009 -0.29806 D55 -2.40975 0.00000 -0.00011 0.00020 0.00009 -2.40966 D56 1.78372 0.00000 -0.00010 0.00019 0.00009 1.78381 D57 0.54473 -0.00000 0.00004 -0.00012 -0.00008 0.54465 D58 -1.53089 -0.00000 0.00004 -0.00012 -0.00008 -1.53097 D59 2.58200 -0.00000 0.00003 -0.00010 -0.00007 2.58193 D60 2.60142 -0.00000 0.00003 -0.00009 -0.00006 2.60136 D61 0.52581 0.00000 0.00003 -0.00009 -0.00007 0.52574 D62 -1.64449 0.00000 0.00001 -0.00007 -0.00006 -1.64454 D63 -1.52039 -0.00000 0.00004 -0.00012 -0.00008 -1.52047 D64 2.68718 -0.00000 0.00004 -0.00012 -0.00009 2.68710 D65 0.51688 -0.00000 0.00002 -0.00010 -0.00008 0.51681 D66 -0.60138 -0.00000 0.00004 -0.00000 0.00003 -0.60135 D67 1.48319 -0.00000 0.00006 -0.00002 0.00004 1.48323 D68 -2.70836 0.00000 0.00005 -0.00000 0.00004 -2.70832 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001563 0.001800 YES RMS Displacement 0.000352 0.001200 YES Predicted change in Energy=-3.495851D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5231 -DE/DX = 0.0 ! ! R2 R(1,8) 1.5109 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0932 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0927 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5268 -DE/DX = 0.0 ! ! R6 R(2,28) 1.092 -DE/DX = 0.0 ! ! R7 R(2,29) 1.0917 -DE/DX = 0.0 ! ! R8 R(3,4) 1.525 -DE/DX = 0.0 ! ! R9 R(3,20) 1.4409 -DE/DX = 0.0 ! ! R10 R(3,23) 1.4288 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0908 -DE/DX = 0.0 ! ! R12 R(4,6) 1.091 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0912 -DE/DX = 0.0 ! ! R14 R(8,9) 1.2068 -DE/DX = 0.0 ! ! R15 R(8,10) 1.3504 -DE/DX = 0.0 ! ! R16 R(10,11) 1.4475 -DE/DX = 0.0 ! ! R17 R(11,12) 1.5131 -DE/DX = 0.0 ! ! R18 R(11,16) 1.0913 -DE/DX = 0.0 ! ! R19 R(11,17) 1.0913 -DE/DX = 0.0 ! ! R20 R(12,13) 1.0924 -DE/DX = 0.0 ! ! R21 R(12,14) 1.0915 -DE/DX = 0.0 ! ! R22 R(12,15) 1.0915 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4273 -DE/DX = 0.0 ! ! R24 R(21,22) 1.5237 -DE/DX = 0.0 ! ! R25 R(21,26) 1.0912 -DE/DX = 0.0 ! ! R26 R(21,27) 1.0955 -DE/DX = 0.0 ! ! R27 R(22,23) 1.4237 -DE/DX = 0.0 ! ! R28 R(22,24) 1.0962 -DE/DX = 0.0 ! ! R29 R(22,25) 1.0895 -DE/DX = 0.0 ! ! A1 A(2,1,8) 112.9121 -DE/DX = 0.0 ! ! A2 A(2,1,18) 110.8057 -DE/DX = 0.0 ! ! A3 A(2,1,19) 111.0015 -DE/DX = 0.0 ! ! A4 A(8,1,18) 107.7353 -DE/DX = 0.0 ! ! A5 A(8,1,19) 107.8627 -DE/DX = 0.0 ! ! A6 A(18,1,19) 106.2275 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.6785 -DE/DX = 0.0 ! ! A8 A(1,2,28) 110.0706 -DE/DX = 0.0 ! ! A9 A(1,2,29) 109.9161 -DE/DX = 0.0 ! ! A10 A(3,2,28) 108.2303 -DE/DX = 0.0 ! ! A11 A(3,2,29) 108.1982 -DE/DX = 0.0 ! ! A12 A(28,2,29) 106.4727 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.8427 -DE/DX = 0.0 ! ! A14 A(2,3,20) 110.6661 -DE/DX = 0.0 ! ! A15 A(2,3,23) 108.8101 -DE/DX = 0.0 ! ! A16 A(4,3,20) 108.6075 -DE/DX = 0.0 ! ! A17 A(4,3,23) 110.9637 -DE/DX = 0.0 ! ! A18 A(20,3,23) 105.7843 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.3598 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.0679 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.3292 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.275 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.8201 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.9405 -DE/DX = 0.0 ! ! A25 A(1,8,9) 125.8126 -DE/DX = 0.0 ! ! A26 A(1,8,10) 110.8553 -DE/DX = 0.0 ! ! A27 A(9,8,10) 123.3321 -DE/DX = 0.0 ! ! A28 A(8,10,11) 116.2032 -DE/DX = 0.0 ! ! A29 A(10,11,12) 107.6824 -DE/DX = 0.0 ! ! A30 A(10,11,16) 108.6049 -DE/DX = 0.0 ! ! A31 A(10,11,17) 108.6075 -DE/DX = 0.0 ! ! A32 A(12,11,16) 112.0574 -DE/DX = 0.0 ! ! A33 A(12,11,17) 112.056 -DE/DX = 0.0 ! ! A34 A(16,11,17) 107.7365 -DE/DX = 0.0 ! ! A35 A(11,12,13) 109.658 -DE/DX = 0.0 ! ! A36 A(11,12,14) 111.0618 -DE/DX = 0.0 ! ! A37 A(11,12,15) 111.0617 -DE/DX = 0.0 ! ! A38 A(13,12,14) 108.2745 -DE/DX = 0.0 ! ! A39 A(13,12,15) 108.275 -DE/DX = 0.0 ! ! A40 A(14,12,15) 108.421 -DE/DX = 0.0 ! ! A41 A(3,20,21) 109.1609 -DE/DX = 0.0 ! ! A42 A(20,21,22) 103.408 -DE/DX = 0.0 ! ! A43 A(20,21,26) 108.9181 -DE/DX = 0.0 ! ! A44 A(20,21,27) 110.1361 -DE/DX = 0.0 ! ! A45 A(22,21,26) 113.4881 -DE/DX = 0.0 ! ! A46 A(22,21,27) 111.5228 -DE/DX = 0.0 ! ! A47 A(26,21,27) 109.2002 -DE/DX = 0.0 ! ! A48 A(21,22,23) 102.5086 -DE/DX = 0.0 ! ! A49 A(21,22,24) 111.7346 -DE/DX = 0.0 ! ! A50 A(21,22,25) 113.9359 -DE/DX = 0.0 ! ! A51 A(23,22,24) 111.0018 -DE/DX = 0.0 ! ! A52 A(23,22,25) 108.2665 -DE/DX = 0.0 ! ! A53 A(24,22,25) 109.1963 -DE/DX = 0.0 ! ! A54 A(3,23,22) 107.1996 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -179.6351 -DE/DX = 0.0 ! ! D2 D(8,1,2,28) 58.7705 -DE/DX = 0.0 ! ! D3 D(8,1,2,29) -58.1962 -DE/DX = 0.0 ! ! D4 D(18,1,2,3) -58.6787 -DE/DX = 0.0 ! ! D5 D(18,1,2,28) 179.7269 -DE/DX = 0.0 ! ! D6 D(18,1,2,29) 62.7602 -DE/DX = 0.0 ! ! D7 D(19,1,2,3) 59.1021 -DE/DX = 0.0 ! ! D8 D(19,1,2,28) -62.4923 -DE/DX = 0.0 ! ! D9 D(19,1,2,29) -179.459 -DE/DX = 0.0 ! ! D10 D(2,1,8,9) 0.1329 -DE/DX = 0.0 ! ! D11 D(2,1,8,10) -179.8672 -DE/DX = 0.0 ! ! D12 D(18,1,8,9) -122.5537 -DE/DX = 0.0 ! ! D13 D(18,1,8,10) 57.4462 -DE/DX = 0.0 ! ! D14 D(19,1,8,9) 123.1582 -DE/DX = 0.0 ! ! D15 D(19,1,8,10) -56.8419 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 177.1154 -DE/DX = 0.0 ! ! D17 D(1,2,3,20) 55.8772 -DE/DX = 0.0 ! ! D18 D(1,2,3,23) -59.9467 -DE/DX = 0.0 ! ! D19 D(28,2,3,4) -60.2715 -DE/DX = 0.0 ! ! D20 D(28,2,3,20) 178.4903 -DE/DX = 0.0 ! ! D21 D(28,2,3,23) 62.6664 -DE/DX = 0.0 ! ! D22 D(29,2,3,4) 54.7236 -DE/DX = 0.0 ! ! D23 D(29,2,3,20) -66.5146 -DE/DX = 0.0 ! ! D24 D(29,2,3,23) 177.6615 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 176.5895 -DE/DX = 0.0 ! ! D26 D(2,3,4,6) -63.9607 -DE/DX = 0.0 ! ! D27 D(2,3,4,7) 56.2954 -DE/DX = 0.0 ! ! D28 D(20,3,4,5) -60.9889 -DE/DX = 0.0 ! ! D29 D(20,3,4,6) 58.4609 -DE/DX = 0.0 ! ! D30 D(20,3,4,7) 178.717 -DE/DX = 0.0 ! ! D31 D(23,3,4,5) 54.883 -DE/DX = 0.0 ! ! D32 D(23,3,4,6) 174.3327 -DE/DX = 0.0 ! ! D33 D(23,3,4,7) -65.4111 -DE/DX = 0.0 ! ! D34 D(2,3,20,21) -121.1944 -DE/DX = 0.0 ! ! D35 D(4,3,20,21) 115.6733 -DE/DX = 0.0 ! ! D36 D(23,3,20,21) -3.5014 -DE/DX = 0.0 ! ! D37 D(2,3,23,22) 143.5087 -DE/DX = 0.0 ! ! D38 D(4,3,23,22) -93.0269 -DE/DX = 0.0 ! ! D39 D(20,3,23,22) 24.5795 -DE/DX = 0.0 ! ! D40 D(1,8,10,11) -180.0016 -DE/DX = 0.0 ! ! D41 D(9,8,10,11) -0.0017 -DE/DX = 0.0 ! ! D42 D(8,10,11,12) 180.0019 -DE/DX = 0.0 ! ! D43 D(8,10,11,16) -58.4503 -DE/DX = 0.0 ! ! D44 D(8,10,11,17) 58.4542 -DE/DX = 0.0 ! ! D45 D(10,11,12,13) 179.9992 -DE/DX = 0.0 ! ! D46 D(10,11,12,14) -60.3717 -DE/DX = 0.0 ! ! D47 D(10,11,12,15) 60.3696 -DE/DX = 0.0 ! ! D48 D(16,11,12,13) 60.627 -DE/DX = 0.0 ! ! D49 D(16,11,12,14) -179.744 -DE/DX = 0.0 ! ! D50 D(16,11,12,15) -59.0026 -DE/DX = 0.0 ! ! D51 D(17,11,12,13) -60.6262 -DE/DX = 0.0 ! ! D52 D(17,11,12,14) 59.0029 -DE/DX = 0.0 ! ! D53 D(17,11,12,15) 179.7443 -DE/DX = 0.0 ! ! D54 D(3,20,21,22) -17.0827 -DE/DX = 0.0 ! ! D55 D(3,20,21,26) -138.0684 -DE/DX = 0.0 ! ! D56 D(3,20,21,27) 102.1994 -DE/DX = 0.0 ! ! D57 D(20,21,22,23) 31.2105 -DE/DX = 0.0 ! ! D58 D(20,21,22,24) -87.7133 -DE/DX = 0.0 ! ! D59 D(20,21,22,25) 147.9378 -DE/DX = 0.0 ! ! D60 D(26,21,22,23) 149.0506 -DE/DX = 0.0 ! ! D61 D(26,21,22,24) 30.1267 -DE/DX = 0.0 ! ! D62 D(26,21,22,25) -94.2221 -DE/DX = 0.0 ! ! D63 D(27,21,22,23) -87.112 -DE/DX = 0.0 ! ! D64 D(27,21,22,24) 153.9641 -DE/DX = 0.0 ! ! D65 D(27,21,22,25) 29.6153 -DE/DX = 0.0 ! ! D66 D(21,22,23,3) -34.4566 -DE/DX = 0.0 ! ! D67 D(24,22,23,3) 84.9806 -DE/DX = 0.0 ! ! D68 D(25,22,23,3) -155.1777 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001004 0.006496 0.002100 2 6 0 0.000373 -0.026237 1.524817 3 6 0 1.397923 -0.004991 2.139148 4 6 0 1.347421 0.032298 3.662816 5 1 0 2.355389 -0.013940 4.077183 6 1 0 0.881387 0.959564 3.999350 7 1 0 0.771100 -0.812363 4.043812 8 6 0 -1.390190 -0.006266 -0.587097 9 8 0 -2.421781 -0.036292 0.038504 10 8 0 -1.341121 0.020699 -1.936313 11 6 0 -2.615624 0.011805 -2.622561 12 6 0 -2.337245 0.045377 -4.109413 13 1 0 -3.280637 0.039605 -4.660136 14 1 0 -1.785569 0.946008 -4.384968 15 1 0 -1.754765 -0.824211 -4.419168 16 1 0 -3.163265 -0.885135 -2.328288 17 1 0 -3.193937 0.877132 -2.294265 18 1 0 0.510715 0.900421 -0.366859 19 1 0 0.546402 -0.847053 -0.407723 20 8 0 2.139817 1.139893 1.675576 21 6 0 3.328208 0.694838 1.022196 22 6 0 3.473883 -0.745806 1.496608 23 8 0 2.120641 -1.148559 1.679478 24 1 0 4.033077 -0.808813 2.437317 25 1 0 3.931310 -1.408726 0.762839 26 1 0 4.158084 1.337205 1.321193 27 1 0 3.203917 0.749382 -0.064872 28 1 0 -0.515451 -0.920703 1.880210 29 1 0 -0.556569 0.827872 1.914924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523069 0.000000 3 C 2.553133 1.526761 0.000000 4 C 3.900557 2.527648 1.524961 0.000000 5 H 4.706362 3.472869 2.161667 1.090797 0.000000 6 H 4.202550 2.805584 2.158131 1.090992 1.768177 7 H 4.195117 2.749063 2.161597 1.091218 1.774420 8 C 1.510872 2.528685 3.899485 5.055468 5.982050 9 O 2.423436 2.841841 4.359337 5.229457 6.255620 10 O 2.357742 3.712308 4.910438 6.211170 7.058861 11 C 3.706159 4.903635 6.227577 7.430485 8.342554 12 C 4.730059 6.100339 7.280009 8.601423 9.436349 13 H 5.701465 7.001643 8.253555 9.523156 10.397519 14 H 4.829171 6.249834 7.321415 8.684315 9.469796 15 H 4.829121 6.248859 7.322709 8.699175 9.473009 16 H 4.029679 5.058926 6.444926 7.555217 8.499682 17 H 4.029758 5.060147 6.443483 7.538202 8.496139 18 H 1.093178 2.167391 2.808376 4.206186 4.897794 19 H 1.092685 2.169470 2.814375 4.240776 4.907229 20 O 2.942725 2.441272 1.440855 2.409104 2.673110 21 C 3.547492 3.441956 2.337379 3.366802 3.283548 22 C 3.854919 3.547372 2.295926 3.133647 2.906204 23 O 2.939491 2.403968 1.428764 2.434322 2.662979 24 H 4.780442 4.208061 2.771114 3.069538 2.477019 25 H 4.246043 4.236053 3.206672 4.142813 3.926045 26 H 4.559836 4.380296 3.176323 3.884045 3.559604 27 H 3.288619 3.659425 2.947608 4.225689 4.296427 28 H 2.157249 1.091993 2.136955 2.748852 3.727014 29 H 2.155097 1.091728 2.136346 2.704301 3.723374 6 7 8 9 10 6 H 0.000000 7 H 1.775913 0.000000 8 C 5.208492 5.173614 0.000000 9 O 5.252709 5.180662 1.206838 0.000000 10 O 6.407270 6.396667 1.350377 2.251882 0.000000 11 C 7.548314 7.522611 2.375948 2.668549 1.447540 12 C 8.771965 8.767702 3.647779 4.149582 2.390656 13 H 9.651708 9.638523 4.490606 4.777092 3.343844 14 H 8.798275 8.981802 3.935350 4.575673 2.655117 15 H 9.000145 8.831883 3.935317 4.575649 2.655098 16 H 7.733120 7.489204 2.635897 2.621457 2.072291 17 H 7.498311 7.664668 2.635967 2.621522 2.072326 18 H 4.382315 4.738718 2.117552 3.105041 2.581936 19 H 4.774765 4.457337 2.118840 3.109109 2.579209 20 O 2.648790 3.360540 4.346760 4.987143 5.139579 21 C 3.862701 4.235637 5.034347 5.879164 5.568651 22 C 3.986608 3.714527 5.343028 6.114600 5.962947 23 O 3.370718 2.743057 4.332219 4.956160 5.140515 24 H 3.937036 3.636115 6.261229 6.929378 6.978448 25 H 5.038435 4.594274 5.666355 6.539877 6.093210 26 H 4.248750 4.848191 6.019122 6.842982 6.525779 27 H 4.685747 5.023836 4.685033 5.681236 4.968967 28 H 3.158689 2.519548 2.772899 2.794308 4.016692 29 H 2.535724 2.997538 2.766012 2.783298 4.012365 11 12 13 14 15 11 C 0.000000 12 C 1.513060 0.000000 13 H 2.143531 1.092391 0.000000 14 H 2.160510 1.091519 1.769890 0.000000 15 H 2.160509 1.091519 1.769896 1.770818 0.000000 16 H 1.091334 2.172687 2.511261 3.079134 2.521778 17 H 1.091336 2.172671 2.511237 2.521762 3.079123 18 H 3.956239 4.780030 5.792027 4.628197 4.952572 19 H 3.954940 4.776438 5.789249 4.946882 4.624671 20 O 6.508516 7.396496 8.410304 7.223327 7.494757 21 C 7.005707 7.671543 8.740427 7.446558 7.599511 22 C 7.390779 8.113116 9.173108 8.069511 7.895652 23 O 6.502783 7.403343 8.412862 7.511538 7.233081 24 H 8.395296 9.174438 10.226635 9.136718 8.972778 25 H 7.506076 8.071433 9.138846 8.045334 7.715329 26 H 7.949402 8.564438 9.632997 8.248656 8.519698 27 H 6.399441 6.896260 7.979328 6.602792 6.784144 28 H 5.055220 6.334653 7.165513 6.659600 6.420855 29 H 5.049202 6.330541 7.160540 6.419739 6.654756 16 17 18 19 20 16 H 0.000000 17 H 1.762862 0.000000 18 H 4.531395 4.176109 0.000000 19 H 4.177517 4.530120 1.748316 0.000000 20 O 6.946535 6.654143 2.623521 3.290451 0.000000 21 C 7.474041 7.319189 3.148016 3.487197 1.427324 22 C 7.661656 7.839928 3.868196 3.493834 2.316814 23 O 6.637111 6.938213 3.313258 2.631642 2.288536 24 H 8.631579 8.801137 4.815799 4.500291 2.821726 25 H 7.756430 8.083327 4.278884 3.625368 3.246228 26 H 8.477008 8.205816 4.042722 4.561182 2.058621 27 H 6.952388 6.776359 2.714285 3.119061 2.077010 28 H 4.972288 5.275675 3.069012 2.523409 3.367251 29 H 5.266318 4.967435 2.520098 3.068649 2.724911 21 22 23 24 25 21 C 0.000000 22 C 1.523727 0.000000 23 O 2.299642 1.423698 0.000000 24 H 2.181828 1.096176 2.084985 0.000000 25 H 2.203628 1.089549 2.046078 1.781608 0.000000 26 H 1.091205 2.199509 3.233971 2.422138 2.811285 27 H 1.095509 2.178690 2.796145 3.062095 2.423146 28 H 4.256745 4.011549 2.653524 4.583884 4.610896 29 H 3.988252 4.346952 3.336041 4.900661 5.144971 26 27 28 29 26 H 0.000000 27 H 1.782456 0.000000 28 H 5.220400 4.517325 0.000000 29 H 4.779110 4.250530 1.749403 0.000000 Stoichiometry C9H16O4 Framework group C1[X(C9H16O4)] Deg. of freedom 81 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 0.397734 0.011272 0.004154 2 6 0 -0.688279 1.079121 0.000241 3 6 0 -2.105725 0.512176 0.020657 4 6 0 -3.156960 1.614892 0.087214 5 1 0 -4.159244 1.187081 0.039846 6 1 0 -3.063710 2.164901 1.024795 7 1 0 -3.030994 2.309471 -0.744922 8 6 0 1.792860 0.591124 -0.007361 9 8 0 2.069292 1.765842 -0.016355 10 8 0 2.721121 -0.389615 -0.006364 11 6 0 4.103730 0.038932 -0.016887 12 6 0 4.969525 -1.201931 -0.013932 13 1 0 6.023446 -0.914689 -0.021718 14 1 0 4.786022 -1.806160 0.876375 15 1 0 4.775988 -1.817375 -0.894378 16 1 0 4.271082 0.653325 -0.903185 17 1 0 4.281091 0.664477 0.859613 18 1 0 0.310219 -0.628327 0.886363 19 1 0 0.301682 -0.648139 -0.861821 20 8 0 -2.286638 -0.364248 1.149912 21 6 0 -2.656583 -1.660959 0.682007 22 6 0 -3.107539 -1.404263 -0.750645 23 8 0 -2.292586 -0.302954 -1.137796 24 1 0 -4.170914 -1.142890 -0.800821 25 1 0 -2.909476 -2.231605 -1.431376 26 1 0 -3.446770 -2.056060 1.322498 27 1 0 -1.793636 -2.334926 0.717080 28 1 0 -0.586806 1.713587 -0.882711 29 1 0 -0.570068 1.732943 0.866505 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7290734 0.3286535 0.2980335 ********************************************************************** 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.16531 -19.13846 -19.13293 -19.10915 -10.29768 Alpha occ. eigenvalues -- -10.27951 -10.22913 -10.22831 -10.22733 -10.17991 Alpha occ. eigenvalues -- -10.17038 -10.17025 -10.16201 -1.10560 -1.09475 Alpha occ. eigenvalues -- -1.01975 -1.00032 -0.82040 -0.78912 -0.76008 Alpha occ. eigenvalues -- -0.71964 -0.67930 -0.64250 -0.62939 -0.58087 Alpha occ. eigenvalues -- -0.56497 -0.52670 -0.50555 -0.50144 -0.49573 Alpha occ. eigenvalues -- -0.47844 -0.47210 -0.45876 -0.43986 -0.43210 Alpha occ. eigenvalues -- -0.42226 -0.40766 -0.40427 -0.39947 -0.39571 Alpha occ. eigenvalues -- -0.37573 -0.36789 -0.36611 -0.35446 -0.35128 Alpha occ. eigenvalues -- -0.34908 -0.34465 -0.30683 -0.28212 -0.27841 Alpha occ. eigenvalues -- -0.26549 Alpha virt. eigenvalues -- 0.00040 0.00581 0.00668 0.01401 0.01966 Alpha virt. eigenvalues -- 0.02824 0.03210 0.03938 0.04226 0.04714 Alpha virt. eigenvalues -- 0.04854 0.05268 0.06388 0.06776 0.07227 Alpha virt. eigenvalues -- 0.07607 0.07872 0.08461 0.08947 0.09227 Alpha virt. eigenvalues -- 0.10087 0.10407 0.11004 0.11217 0.12466 Alpha virt. eigenvalues -- 0.13336 0.13739 0.13959 0.14237 0.14804 Alpha virt. eigenvalues -- 0.15560 0.15806 0.16191 0.16240 0.16722 Alpha virt. eigenvalues -- 0.17674 0.18293 0.18823 0.19301 0.19418 Alpha virt. eigenvalues -- 0.19749 0.20311 0.20385 0.20709 0.21146 Alpha virt. eigenvalues -- 0.21738 0.22401 0.23045 0.23536 0.24153 Alpha virt. eigenvalues -- 0.24210 0.24571 0.24937 0.25638 0.26237 Alpha virt. eigenvalues -- 0.26521 0.27003 0.28039 0.28205 0.28602 Alpha virt. eigenvalues -- 0.29293 0.29870 0.30312 0.31113 0.31442 Alpha virt. eigenvalues -- 0.32289 0.32701 0.33053 0.33292 0.34218 Alpha virt. eigenvalues -- 0.34400 0.34711 0.35527 0.36589 0.37707 Alpha virt. eigenvalues -- 0.38238 0.39080 0.39615 0.39879 0.40419 Alpha virt. eigenvalues -- 0.41682 0.44219 0.45187 0.45492 0.46273 Alpha virt. eigenvalues -- 0.46949 0.48956 0.49295 0.50406 0.50934 Alpha virt. eigenvalues -- 0.51135 0.51378 0.53577 0.53754 0.54451 Alpha virt. eigenvalues -- 0.54937 0.56142 0.56570 0.56810 0.58984 Alpha virt. eigenvalues -- 0.59671 0.60355 0.60949 0.61284 0.62113 Alpha virt. eigenvalues -- 0.62526 0.62838 0.63923 0.64958 0.65258 Alpha virt. eigenvalues -- 0.65753 0.66492 0.66915 0.67530 0.68373 Alpha virt. eigenvalues -- 0.69807 0.71050 0.72060 0.72247 0.73047 Alpha virt. eigenvalues -- 0.73612 0.73900 0.74759 0.76489 0.77371 Alpha virt. eigenvalues -- 0.78494 0.79881 0.80445 0.81449 0.82058 Alpha virt. eigenvalues -- 0.84541 0.85090 0.88047 0.90161 0.91133 Alpha virt. eigenvalues -- 0.92044 0.92345 0.92769 0.93720 0.95168 Alpha virt. eigenvalues -- 0.97042 0.98231 0.99698 1.01422 1.02509 Alpha virt. eigenvalues -- 1.03604 1.04165 1.06337 1.06930 1.08816 Alpha virt. eigenvalues -- 1.09653 1.10685 1.11303 1.11904 1.13304 Alpha virt. eigenvalues -- 1.14193 1.15884 1.15984 1.16416 1.17939 Alpha virt. eigenvalues -- 1.19769 1.20039 1.20948 1.22078 1.22785 Alpha virt. eigenvalues -- 1.23728 1.24265 1.24778 1.25592 1.27222 Alpha virt. eigenvalues -- 1.27951 1.29443 1.30173 1.30938 1.32465 Alpha virt. eigenvalues -- 1.33300 1.34095 1.36257 1.37082 1.39273 Alpha virt. eigenvalues -- 1.40689 1.41061 1.42616 1.45164 1.45570 Alpha virt. eigenvalues -- 1.47085 1.48849 1.49326 1.51274 1.53455 Alpha virt. eigenvalues -- 1.54648 1.56441 1.58174 1.59625 1.61152 Alpha virt. eigenvalues -- 1.62682 1.63219 1.70786 1.71364 1.71975 Alpha virt. eigenvalues -- 1.72685 1.74561 1.75202 1.76873 1.77295 Alpha virt. eigenvalues -- 1.79271 1.81054 1.81739 1.82982 1.84533 Alpha virt. eigenvalues -- 1.86119 1.86643 1.88959 1.90057 1.94455 Alpha virt. eigenvalues -- 1.95814 1.98403 2.00925 2.02428 2.07356 Alpha virt. eigenvalues -- 2.08227 2.09626 2.11861 2.13561 2.13650 Alpha virt. eigenvalues -- 2.15040 2.18229 2.20434 2.21148 2.21760 Alpha virt. eigenvalues -- 2.22633 2.23040 2.24321 2.25838 2.26061 Alpha virt. eigenvalues -- 2.27552 2.28628 2.29404 2.30725 2.31416 Alpha virt. eigenvalues -- 2.32042 2.33874 2.35223 2.35794 2.37620 Alpha virt. eigenvalues -- 2.38970 2.40295 2.40466 2.40761 2.43175 Alpha virt. eigenvalues -- 2.45353 2.46933 2.47380 2.48862 2.49447 Alpha virt. eigenvalues -- 2.51479 2.52629 2.55916 2.56491 2.59960 Alpha virt. eigenvalues -- 2.61809 2.66112 2.67689 2.68977 2.69868 Alpha virt. eigenvalues -- 2.71766 2.73602 2.75936 2.76966 2.79180 Alpha virt. eigenvalues -- 2.80552 2.81187 2.85892 2.87867 2.89057 Alpha virt. eigenvalues -- 2.92028 2.93068 2.94700 2.96078 2.97813 Alpha virt. eigenvalues -- 3.00915 3.11110 3.12981 3.18566 3.19053 Alpha virt. eigenvalues -- 3.21944 3.23927 3.25582 3.26860 3.28693 Alpha virt. eigenvalues -- 3.30534 3.31639 3.32237 3.33445 3.34925 Alpha virt. eigenvalues -- 3.36748 3.36863 3.37785 3.39034 3.40024 Alpha virt. eigenvalues -- 3.40918 3.41588 3.42474 3.46854 3.48603 Alpha virt. eigenvalues -- 3.49715 3.50297 3.50746 3.53848 3.54553 Alpha virt. eigenvalues -- 3.54886 3.56334 3.57072 3.58096 3.59374 Alpha virt. eigenvalues -- 3.60663 3.62102 3.64070 3.64554 3.65818 Alpha virt. eigenvalues -- 3.66406 3.68001 3.70279 3.73474 3.74628 Alpha virt. eigenvalues -- 3.76507 3.78334 3.81915 3.88096 3.92818 Alpha virt. eigenvalues -- 3.93199 3.98409 4.02128 4.03451 4.09821 Alpha virt. eigenvalues -- 4.14873 4.18254 4.20326 4.22113 4.22733 Alpha virt. eigenvalues -- 4.23082 4.24694 4.25193 4.28723 4.30735 Alpha virt. eigenvalues -- 4.32035 4.37542 4.49061 4.50201 4.52939 Alpha virt. eigenvalues -- 4.61896 5.02223 5.09296 5.17688 5.23433 Alpha virt. eigenvalues -- 5.32911 5.42353 5.44040 5.52324 5.54798 Alpha virt. eigenvalues -- 5.78353 5.81695 6.10736 6.79320 6.90741 Alpha virt. eigenvalues -- 6.95331 6.98675 7.01543 7.04172 7.08678 Alpha virt. eigenvalues -- 7.11728 7.12795 7.13880 7.15709 7.19071 Alpha virt. eigenvalues -- 7.23220 7.24076 7.26896 7.36740 7.45893 Alpha virt. eigenvalues -- 7.50914 7.52136 7.55377 23.83431 23.91648 Alpha virt. eigenvalues -- 23.91889 23.97955 24.00172 24.02015 24.07887 Alpha virt. eigenvalues -- 24.12642 24.18405 50.00983 50.02070 50.03070 Alpha virt. eigenvalues -- 50.10527 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.345839 -1.530491 0.767830 -0.733078 -0.008428 0.010878 2 C -1.530491 9.328520 -1.705936 -0.209928 0.068336 -0.048805 3 C 0.767830 -1.705936 8.483585 -1.250954 -0.118816 0.058089 4 C -0.733078 -0.209928 -1.250954 7.443664 0.447088 0.351749 5 H -0.008428 0.068336 -0.118816 0.447088 0.563699 -0.023738 6 H 0.010878 -0.048805 0.058089 0.351749 -0.023738 0.536937 7 H -0.001998 0.016949 -0.059312 0.407118 -0.025589 -0.030836 8 C -2.562701 0.012296 -0.441772 0.199354 0.002012 -0.004852 9 O 0.245876 -0.100527 0.047270 0.004161 -0.000007 0.000014 10 O -0.013645 0.027789 0.000259 0.000351 -0.000001 -0.000001 11 C -0.200781 -0.068017 0.001467 0.006783 0.000013 -0.000043 12 C -0.116647 0.004103 0.002276 0.001108 0.000000 -0.000001 13 H 0.001955 0.000131 0.000000 0.000000 0.000000 -0.000000 14 H 0.000942 -0.000493 -0.000060 -0.000007 -0.000000 0.000000 15 H 0.000044 -0.000446 -0.000125 -0.000006 -0.000000 0.000000 16 H 0.002950 -0.001641 -0.000336 -0.000045 -0.000000 -0.000000 17 H 0.000983 -0.002150 -0.000661 -0.000046 -0.000000 0.000000 18 H 0.444368 -0.087912 0.014287 -0.001668 0.000005 0.000033 19 H 0.444990 -0.072934 0.013505 0.000031 0.000008 -0.000018 20 O 0.054725 -0.172162 0.392366 -0.108090 -0.007585 -0.002396 21 C -0.033587 0.189474 -0.311864 -0.018527 -0.010829 0.000133 22 C 0.162388 -0.223171 -0.114248 -0.107952 0.001124 0.003661 23 O -0.096621 -0.164297 0.474902 -0.123111 -0.006304 0.009925 24 H -0.009006 0.015213 -0.034945 0.057672 0.000645 -0.000453 25 H 0.003275 0.016700 -0.006337 -0.012117 -0.000019 0.000057 26 H 0.013343 -0.036021 -0.011070 0.010586 0.000067 -0.000128 27 H -0.021538 0.083959 -0.018646 -0.024258 -0.000033 0.000053 28 H -0.079960 0.409928 -0.042016 -0.006633 -0.000060 0.000210 29 H -0.103732 0.470361 -0.081133 -0.002130 0.000092 0.000514 7 8 9 10 11 12 1 C -0.001998 -2.562701 0.245876 -0.013645 -0.200781 -0.116647 2 C 0.016949 0.012296 -0.100527 0.027789 -0.068017 0.004103 3 C -0.059312 -0.441772 0.047270 0.000259 0.001467 0.002276 4 C 0.407118 0.199354 0.004161 0.000351 0.006783 0.001108 5 H -0.025589 0.002012 -0.000007 -0.000001 0.000013 0.000000 6 H -0.030836 -0.004852 0.000014 -0.000001 -0.000043 -0.000001 7 H 0.552074 0.002781 -0.000010 0.000003 0.000032 0.000002 8 C 0.002781 8.066569 0.218142 0.061246 -0.071652 0.157783 9 O -0.000010 0.218142 8.185977 -0.067834 -0.080304 0.003318 10 O 0.000003 0.061246 -0.067834 8.388459 0.156681 -0.068179 11 C 0.000032 -0.071652 -0.080304 0.156681 5.252580 0.070481 12 C 0.000002 0.157783 0.003318 -0.068179 0.070481 5.264111 13 H 0.000000 0.005864 0.000465 0.011346 -0.053919 0.412249 14 H -0.000000 -0.004885 -0.000181 -0.000765 -0.031544 0.415244 15 H 0.000000 -0.005277 -0.000187 -0.000837 -0.030897 0.415873 16 H -0.000000 -0.008774 -0.000476 -0.038214 0.437214 -0.038683 17 H 0.000000 -0.009533 -0.000429 -0.038134 0.439484 -0.037530 18 H -0.000021 -0.023813 -0.002959 0.004078 0.001557 -0.000161 19 H 0.000043 -0.038139 -0.002821 0.004004 0.001987 -0.000482 20 O 0.010079 -0.019453 0.000174 -0.000055 -0.001260 -0.000054 21 C 0.001396 0.002469 -0.000669 -0.001130 -0.000547 -0.000329 22 C -0.000394 -0.001936 0.000021 0.000349 -0.001996 0.000264 23 O -0.006854 0.072765 -0.000366 0.000015 0.001271 0.000139 24 H 0.000615 0.005466 -0.000004 0.000001 0.000028 0.000003 25 H -0.000075 -0.002804 0.000000 0.000002 -0.000009 -0.000010 26 H -0.000056 0.002070 0.000000 0.000004 0.000009 0.000004 27 H 0.000113 0.004716 -0.000024 -0.000019 0.000167 -0.000022 28 H 0.000629 0.049287 0.001449 0.000163 0.001480 -0.000064 29 H 0.000385 0.046902 0.001261 0.000178 0.001891 -0.000137 13 14 15 16 17 18 1 C 0.001955 0.000942 0.000044 0.002950 0.000983 0.444368 2 C 0.000131 -0.000493 -0.000446 -0.001641 -0.002150 -0.087912 3 C 0.000000 -0.000060 -0.000125 -0.000336 -0.000661 0.014287 4 C 0.000000 -0.000007 -0.000006 -0.000045 -0.000046 -0.001668 5 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000005 6 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000033 7 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000021 8 C 0.005864 -0.004885 -0.005277 -0.008774 -0.009533 -0.023813 9 O 0.000465 -0.000181 -0.000187 -0.000476 -0.000429 -0.002959 10 O 0.011346 -0.000765 -0.000837 -0.038214 -0.038134 0.004078 11 C -0.053919 -0.031544 -0.030897 0.437214 0.439484 0.001557 12 C 0.412249 0.415244 0.415873 -0.038683 -0.037530 -0.000161 13 H 0.555964 -0.027346 -0.027330 -0.003295 -0.003286 0.000001 14 H -0.027346 0.558822 -0.032131 0.006940 -0.007465 -0.000038 15 H -0.027330 -0.032131 0.558948 -0.007460 0.006933 0.000012 16 H -0.003295 0.006940 -0.007460 0.567209 -0.043322 -0.000029 17 H -0.003286 -0.007465 0.006933 -0.043322 0.567208 0.000148 18 H 0.000001 -0.000038 0.000012 -0.000029 0.000148 0.543140 19 H 0.000001 0.000012 -0.000033 0.000154 -0.000033 -0.036003 20 O -0.000000 0.000001 -0.000000 -0.000001 0.000002 0.001601 21 C 0.000001 0.000011 -0.000001 -0.000010 0.000027 -0.002628 22 C 0.000000 -0.000000 0.000003 0.000031 -0.000013 -0.000076 23 O -0.000000 0.000000 0.000001 0.000003 -0.000001 -0.000404 24 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000030 25 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000056 26 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000011 27 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000799 28 H -0.000000 -0.000000 0.000000 -0.000015 0.000014 0.007307 29 H -0.000000 0.000000 -0.000000 0.000014 -0.000014 -0.005432 19 20 21 22 23 24 1 C 0.444990 0.054725 -0.033587 0.162388 -0.096621 -0.009006 2 C -0.072934 -0.172162 0.189474 -0.223171 -0.164297 0.015213 3 C 0.013505 0.392366 -0.311864 -0.114248 0.474902 -0.034945 4 C 0.000031 -0.108090 -0.018527 -0.107952 -0.123111 0.057672 5 H 0.000008 -0.007585 -0.010829 0.001124 -0.006304 0.000645 6 H -0.000018 -0.002396 0.000133 0.003661 0.009925 -0.000453 7 H 0.000043 0.010079 0.001396 -0.000394 -0.006854 0.000615 8 C -0.038139 -0.019453 0.002469 -0.001936 0.072765 0.005466 9 O -0.002821 0.000174 -0.000669 0.000021 -0.000366 -0.000004 10 O 0.004004 -0.000055 -0.001130 0.000349 0.000015 0.000001 11 C 0.001987 -0.001260 -0.000547 -0.001996 0.001271 0.000028 12 C -0.000482 -0.000054 -0.000329 0.000264 0.000139 0.000003 13 H 0.000001 -0.000000 0.000001 0.000000 -0.000000 0.000000 14 H 0.000012 0.000001 0.000011 -0.000000 0.000000 -0.000000 15 H -0.000033 -0.000000 -0.000001 0.000003 0.000001 -0.000000 16 H 0.000154 -0.000001 -0.000010 0.000031 0.000003 -0.000000 17 H -0.000033 0.000002 0.000027 -0.000013 -0.000001 0.000000 18 H -0.036003 0.001601 -0.002628 -0.000076 -0.000404 0.000030 19 H 0.540204 -0.001492 0.002030 -0.002279 -0.001142 -0.000027 20 O -0.001492 8.142518 0.243063 -0.069775 -0.024392 -0.009309 21 C 0.002030 0.243063 5.116827 0.057876 -0.078430 -0.062221 22 C -0.002279 -0.069775 0.057876 5.251626 0.241961 0.421112 23 O -0.001142 -0.024392 -0.078430 0.241961 8.103868 -0.061738 24 H -0.000027 -0.009309 -0.062221 0.421112 -0.061738 0.619488 25 H 0.000254 0.008482 -0.025334 0.413519 -0.040339 -0.049520 26 H -0.000047 -0.037056 0.410255 -0.012643 0.009896 -0.008274 27 H 0.000005 -0.071762 0.447391 -0.069791 -0.009416 0.006695 28 H -0.005608 0.008601 -0.002704 0.004802 -0.004875 0.000008 29 H 0.007398 -0.005881 0.004166 -0.000914 0.008223 0.000051 25 26 27 28 29 1 C 0.003275 0.013343 -0.021538 -0.079960 -0.103732 2 C 0.016700 -0.036021 0.083959 0.409928 0.470361 3 C -0.006337 -0.011070 -0.018646 -0.042016 -0.081133 4 C -0.012117 0.010586 -0.024258 -0.006633 -0.002130 5 H -0.000019 0.000067 -0.000033 -0.000060 0.000092 6 H 0.000057 -0.000128 0.000053 0.000210 0.000514 7 H -0.000075 -0.000056 0.000113 0.000629 0.000385 8 C -0.002804 0.002070 0.004716 0.049287 0.046902 9 O 0.000000 0.000000 -0.000024 0.001449 0.001261 10 O 0.000002 0.000004 -0.000019 0.000163 0.000178 11 C -0.000009 0.000009 0.000167 0.001480 0.001891 12 C -0.000010 0.000004 -0.000022 -0.000064 -0.000137 13 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 14 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 15 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 16 H -0.000000 0.000000 -0.000000 -0.000015 0.000014 17 H 0.000000 -0.000000 0.000000 0.000014 -0.000014 18 H -0.000056 0.000011 0.000799 0.007307 -0.005432 19 H 0.000254 -0.000047 0.000005 -0.005608 0.007398 20 O 0.008482 -0.037056 -0.071762 0.008601 -0.005881 21 C -0.025334 0.410255 0.447391 -0.002704 0.004166 22 C 0.413519 -0.012643 -0.069791 0.004802 -0.000914 23 O -0.040339 0.009896 -0.009416 -0.004875 0.008223 24 H -0.049520 -0.008274 0.006695 0.000008 0.000051 25 H 0.583987 0.004274 -0.007019 -0.000037 0.000016 26 H 0.004274 0.602356 -0.055727 0.000061 -0.000019 27 H -0.007019 -0.055727 0.627198 -0.000081 0.000003 28 H -0.000037 0.000061 -0.000081 0.556729 -0.035881 29 H 0.000016 -0.000019 0.000003 -0.035881 0.557637 Mulliken charges: 1 1 C 0.011826 2 C -0.218830 3 C -0.057606 4 C -0.331118 5 H 0.118319 6 H 0.139018 7 H 0.132924 8 C 0.285868 9 O -0.451333 10 O -0.426116 11 C 0.167843 12 C -0.484658 13 H 0.127201 14 H 0.122945 15 H 0.122917 16 H 0.127787 17 H 0.127816 18 H 0.143823 19 H 0.146432 20 O -0.330889 21 C 0.073692 22 C 0.046450 23 O -0.304680 24 H 0.108470 25 H 0.113111 26 H 0.108103 27 H 0.107237 28 H 0.137267 29 H 0.136180 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.302081 2 C 0.054617 3 C -0.057606 4 C 0.059143 8 C 0.285868 9 O -0.451333 10 O -0.426116 11 C 0.423447 12 C -0.111595 20 O -0.330889 21 C 0.289032 22 C 0.268030 23 O -0.304680 Electronic spatial extent (au): = 3763.3000 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5420 Y= -2.5503 Z= -0.1270 Tot= 2.6103 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.9945 YY= -80.2940 ZZ= -82.2270 XY= -0.9475 XZ= 0.5620 YZ= 0.3982 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.1773 YY= -4.1222 ZZ= -6.0552 XY= -0.9475 XZ= 0.5620 YZ= 0.3982 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 30.8449 YYY= -17.6979 ZZZ= -0.6467 XYY= -27.5725 XXY= -21.5318 XXZ= -2.1339 XZZ= 12.1616 YZZ= -0.0963 YYZ= -0.3638 XYZ= -0.7296 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3624.9326 YYYY= -731.7874 ZZZZ= -265.9475 XXXY= 47.9761 XXXZ= 4.9868 YYYX= 6.5153 YYYZ= 1.8392 ZZZX= 0.1815 ZZZY= 2.1298 XXYY= -786.3854 XXZZ= -724.7624 YYZZ= -148.4295 XXYZ= 1.1426 YYXZ= 0.8341 ZZXY= 9.9506 N-N= 8.512864375674D+02 E-N=-3.231380294441D+03 KE= 6.511123402199D+02 B after Tr= -0.000767 0.008511 -0.001239 Rot= 1.000000 0.000019 -0.000067 -0.000045 Ang= 0.01 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,4,B6,3,A5,2,D4,0 C,1,B7,2,A6,3,D5,0 O,8,B8,1,A7,2,D6,0 O,8,B9,1,A8,2,D7,0 C,10,B10,8,A9,1,D8,0 C,11,B11,10,A10,8,D9,0 H,12,B12,11,A11,10,D10,0 H,12,B13,11,A12,10,D11,0 H,12,B14,11,A13,10,D12,0 H,11,B15,10,A14,8,D13,0 H,11,B16,10,A15,8,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 O,3,B19,4,A18,5,D17,0 C,20,B20,3,A19,4,D18,0 C,21,B21,20,A20,3,D19,0 O,3,B22,4,A21,5,D20,0 H,22,B23,23,A22,3,D21,0 H,22,B24,23,A23,3,D22,0 H,21,B25,22,A24,23,D23,0 H,21,B26,22,A25,23,D24,0 H,2,B27,1,A26,8,D25,0 H,2,B28,1,A27,8,D26,0 Variables: B1=1.52306912 B2=1.52676091 B3=1.52496141 B4=1.09079685 B5=1.09099231 B6=1.09121789 B7=1.51087249 B8=1.20683788 B9=1.35037695 B10=1.44754033 B11=1.5130601 B12=1.09239099 B13=1.09151882 B14=1.09151916 B15=1.09133361 B16=1.09133622 B17=1.09317796 B18=1.092685 B19=1.44085548 B20=1.42732411 B21=1.5237268 B22=1.4287637 B23=1.09617566 B24=1.08954923 B25=1.09120538 B26=1.09550934 B27=1.0919926 B28=1.09172832 A1=113.67847709 A2=111.8427042 A3=110.35979801 A4=110.06791624 A5=110.32922529 A6=112.91209609 A7=125.81258411 A8=110.85527646 A9=116.20316769 A10=107.68239673 A11=109.65802302 A12=111.06183227 A13=111.06169466 A14=108.6048735 A15=108.60751319 A16=110.80572188 A17=111.00150204 A18=108.60747492 A19=109.16090619 A20=103.40803513 A21=110.96367344 A22=111.00175386 A23=108.26649875 A24=113.48810752 A25=111.52283026 A26=110.07064006 A27=109.91612913 D1=177.11536913 D2=176.58954143 D3=-63.96070173 D4=56.29541451 D5=-179.63512079 D6=0.13287627 D7=-179.86723699 D8=179.99839322 D9=-179.9981241 D10=179.99919993 D11=-60.37174758 D12=60.36963733 D13=-58.45029106 D14=58.45421296 D15=-58.67870985 D16=59.10207489 D17=-60.98890227 D18=115.67329121 D19=-17.0827394 D20=54.88299098 D21=84.98062772 D22=-155.17769184 D23=149.0505759 D24=-87.11202458 D25=58.7705043 D26=-58.19622538 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C9H16O4\ESSELMAN\15-Apr -2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C9H16O4\\0,1\C,0.0010037877, 0.0064962229,0.0021001394\C,0.0003730928,-0.0262374911,1.5248173338\C, 1.3979230182,-0.0049909226,2.1391475896\C,1.3474207984,0.0322979841,3. 6628163111\H,2.3553890968,-0.0139400735,4.0771829634\H,0.8813873513,0. 9595637712,3.9993504103\H,0.771099574,-0.8123634548,4.0438115589\C,-1. 3901898246,-0.0062664007,-0.5870968699\O,-2.4217807537,-0.0362919273,0 .0385038747\O,-1.3411212057,0.0206989015,-1.9363125834\C,-2.6156237444 ,0.0118052047,-2.6225612118\C,-2.3372447384,0.0453767053,-4.1094132356 \H,-3.2806371646,0.0396054584,-4.6601359366\H,-1.7855692734,0.94600805 ,-4.3849684687\H,-1.7547649049,-0.8242111865,-4.4191683147\H,-3.163265 2046,-0.8851347712,-2.3282882604\H,-3.1939371752,0.8771317784,-2.29426 52303\H,0.5107149803,0.9004211059,-0.3668590227\H,0.5464016069,-0.8470 53185,-0.4077231717\O,2.1398168296,1.1398932875,1.6755764133\C,3.32820 80279,0.6948376383,1.0221960057\C,3.4738829117,-0.7458064873,1.4966079 529\O,2.1206405028,-1.1485594041,1.6794778305\H,4.0330770886,-0.808812 9156,2.4373167996\H,3.9313095187,-1.4087259394,0.7628394429\H,4.158083 8134,1.3372051759,1.3211931838\H,3.2039166594,0.7493821657,-0.06487218 61\H,-0.5154510432,-0.920703312,1.8802103527\H,-0.5565690666,0.8278718 252,1.9149242709\\Version=ES64L-G16RevC.01\State=1-A\HF=-653.7036707\R MSD=3.737e-09\RMSF=1.594e-06\Dipole=0.8655934,-0.0318165,-0.5517648\Qu adrupole=1.4607852,-4.506028,3.0452428,-0.5511471,5.2934383,-0.1862831 \PG=C01 [X(C9H16O4)]\\@ The archive entry for this job was punched. ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 3 hours 1 minutes 14.3 seconds. Elapsed time: 0 days 0 hours 11 minutes 26.2 seconds. File lengths (MBytes): RWF= 124 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 15 18:59:03 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=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-1704971/379803/Gau-2662891.chk" ------- C9H16O4 ------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0010037877,0.0064962229,0.0021001394 C,0,0.0003730928,-0.0262374911,1.5248173338 C,0,1.3979230182,-0.0049909226,2.1391475896 C,0,1.3474207984,0.0322979841,3.6628163111 H,0,2.3553890968,-0.0139400735,4.0771829634 H,0,0.8813873513,0.9595637712,3.9993504103 H,0,0.771099574,-0.8123634548,4.0438115589 C,0,-1.3901898246,-0.0062664007,-0.5870968699 O,0,-2.4217807537,-0.0362919273,0.0385038747 O,0,-1.3411212057,0.0206989015,-1.9363125834 C,0,-2.6156237444,0.0118052047,-2.6225612118 C,0,-2.3372447384,0.0453767053,-4.1094132356 H,0,-3.2806371646,0.0396054584,-4.6601359366 H,0,-1.7855692734,0.94600805,-4.3849684687 H,0,-1.7547649049,-0.8242111865,-4.4191683147 H,0,-3.1632652046,-0.8851347712,-2.3282882604 H,0,-3.1939371752,0.8771317784,-2.2942652303 H,0,0.5107149803,0.9004211059,-0.3668590227 H,0,0.5464016069,-0.847053185,-0.4077231717 O,0,2.1398168296,1.1398932875,1.6755764133 C,0,3.3282080279,0.6948376383,1.0221960057 C,0,3.4738829117,-0.7458064873,1.4966079529 O,0,2.1206405028,-1.1485594041,1.6794778305 H,0,4.0330770886,-0.8088129156,2.4373167996 H,0,3.9313095187,-1.4087259394,0.7628394429 H,0,4.1580838134,1.3372051759,1.3211931838 H,0,3.2039166594,0.7493821657,-0.0648721861 H,0,-0.5154510432,-0.920703312,1.8802103527 H,0,-0.5565690666,0.8278718252,1.9149242709 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5231 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.5109 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0932 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0927 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5268 calculate D2E/DX2 analytically ! ! R6 R(2,28) 1.092 calculate D2E/DX2 analytically ! ! R7 R(2,29) 1.0917 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.525 calculate D2E/DX2 analytically ! ! R9 R(3,20) 1.4409 calculate D2E/DX2 analytically ! ! R10 R(3,23) 1.4288 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0908 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.091 calculate D2E/DX2 analytically ! ! R13 R(4,7) 1.0912 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.2068 calculate D2E/DX2 analytically ! ! R15 R(8,10) 1.3504 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.4475 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.5131 calculate D2E/DX2 analytically ! ! R18 R(11,16) 1.0913 calculate D2E/DX2 analytically ! ! R19 R(11,17) 1.0913 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.0924 calculate D2E/DX2 analytically ! ! R21 R(12,14) 1.0915 calculate D2E/DX2 analytically ! ! R22 R(12,15) 1.0915 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4273 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.5237 calculate D2E/DX2 analytically ! ! R25 R(21,26) 1.0912 calculate D2E/DX2 analytically ! ! R26 R(21,27) 1.0955 calculate D2E/DX2 analytically ! ! R27 R(22,23) 1.4237 calculate D2E/DX2 analytically ! ! R28 R(22,24) 1.0962 calculate D2E/DX2 analytically ! ! R29 R(22,25) 1.0895 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 112.9121 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 110.8057 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 111.0015 calculate D2E/DX2 analytically ! ! A4 A(8,1,18) 107.7353 calculate D2E/DX2 analytically ! ! A5 A(8,1,19) 107.8627 calculate D2E/DX2 analytically ! ! A6 A(18,1,19) 106.2275 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.6785 calculate D2E/DX2 analytically ! ! A8 A(1,2,28) 110.0706 calculate D2E/DX2 analytically ! ! A9 A(1,2,29) 109.9161 calculate D2E/DX2 analytically ! ! A10 A(3,2,28) 108.2303 calculate D2E/DX2 analytically ! ! A11 A(3,2,29) 108.1982 calculate D2E/DX2 analytically ! ! A12 A(28,2,29) 106.4727 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.8427 calculate D2E/DX2 analytically ! ! A14 A(2,3,20) 110.6661 calculate D2E/DX2 analytically ! ! A15 A(2,3,23) 108.8101 calculate D2E/DX2 analytically ! ! A16 A(4,3,20) 108.6075 calculate D2E/DX2 analytically ! ! A17 A(4,3,23) 110.9637 calculate D2E/DX2 analytically ! ! A18 A(20,3,23) 105.7843 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 110.3598 calculate D2E/DX2 analytically ! ! A20 A(3,4,6) 110.0679 calculate D2E/DX2 analytically ! ! A21 A(3,4,7) 110.3292 calculate D2E/DX2 analytically ! ! A22 A(5,4,6) 108.275 calculate D2E/DX2 analytically ! ! A23 A(5,4,7) 108.8201 calculate D2E/DX2 analytically ! ! A24 A(6,4,7) 108.9405 calculate D2E/DX2 analytically ! ! A25 A(1,8,9) 125.8126 calculate D2E/DX2 analytically ! ! A26 A(1,8,10) 110.8553 calculate D2E/DX2 analytically ! ! A27 A(9,8,10) 123.3321 calculate D2E/DX2 analytically ! ! A28 A(8,10,11) 116.2032 calculate D2E/DX2 analytically ! ! A29 A(10,11,12) 107.6824 calculate D2E/DX2 analytically ! ! A30 A(10,11,16) 108.6049 calculate D2E/DX2 analytically ! ! A31 A(10,11,17) 108.6075 calculate D2E/DX2 analytically ! ! A32 A(12,11,16) 112.0574 calculate D2E/DX2 analytically ! ! A33 A(12,11,17) 112.056 calculate D2E/DX2 analytically ! ! A34 A(16,11,17) 107.7365 calculate D2E/DX2 analytically ! ! A35 A(11,12,13) 109.658 calculate D2E/DX2 analytically ! ! A36 A(11,12,14) 111.0618 calculate D2E/DX2 analytically ! ! A37 A(11,12,15) 111.0617 calculate D2E/DX2 analytically ! ! A38 A(13,12,14) 108.2745 calculate D2E/DX2 analytically ! ! A39 A(13,12,15) 108.275 calculate D2E/DX2 analytically ! ! A40 A(14,12,15) 108.421 calculate D2E/DX2 analytically ! ! A41 A(3,20,21) 109.1609 calculate D2E/DX2 analytically ! ! A42 A(20,21,22) 103.408 calculate D2E/DX2 analytically ! ! A43 A(20,21,26) 108.9181 calculate D2E/DX2 analytically ! ! A44 A(20,21,27) 110.1361 calculate D2E/DX2 analytically ! ! A45 A(22,21,26) 113.4881 calculate D2E/DX2 analytically ! ! A46 A(22,21,27) 111.5228 calculate D2E/DX2 analytically ! ! A47 A(26,21,27) 109.2002 calculate D2E/DX2 analytically ! ! A48 A(21,22,23) 102.5086 calculate D2E/DX2 analytically ! ! A49 A(21,22,24) 111.7346 calculate D2E/DX2 analytically ! ! A50 A(21,22,25) 113.9359 calculate D2E/DX2 analytically ! ! A51 A(23,22,24) 111.0018 calculate D2E/DX2 analytically ! ! A52 A(23,22,25) 108.2665 calculate D2E/DX2 analytically ! ! A53 A(24,22,25) 109.1963 calculate D2E/DX2 analytically ! ! A54 A(3,23,22) 107.1996 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,3) -179.6351 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,28) 58.7705 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,29) -58.1962 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,3) -58.6787 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,28) 179.7269 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,29) 62.7602 calculate D2E/DX2 analytically ! ! D7 D(19,1,2,3) 59.1021 calculate D2E/DX2 analytically ! ! D8 D(19,1,2,28) -62.4923 calculate D2E/DX2 analytically ! ! D9 D(19,1,2,29) -179.459 calculate D2E/DX2 analytically ! ! D10 D(2,1,8,9) 0.1329 calculate D2E/DX2 analytically ! ! D11 D(2,1,8,10) -179.8672 calculate D2E/DX2 analytically ! ! D12 D(18,1,8,9) -122.5537 calculate D2E/DX2 analytically ! ! D13 D(18,1,8,10) 57.4462 calculate D2E/DX2 analytically ! ! D14 D(19,1,8,9) 123.1582 calculate D2E/DX2 analytically ! ! D15 D(19,1,8,10) -56.8419 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 177.1154 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,20) 55.8772 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,23) -59.9467 calculate D2E/DX2 analytically ! ! D19 D(28,2,3,4) -60.2715 calculate D2E/DX2 analytically ! ! D20 D(28,2,3,20) 178.4903 calculate D2E/DX2 analytically ! ! D21 D(28,2,3,23) 62.6664 calculate D2E/DX2 analytically ! ! D22 D(29,2,3,4) 54.7236 calculate D2E/DX2 analytically ! ! D23 D(29,2,3,20) -66.5146 calculate D2E/DX2 analytically ! ! D24 D(29,2,3,23) 177.6615 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 176.5895 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,6) -63.9607 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,7) 56.2954 calculate D2E/DX2 analytically ! ! D28 D(20,3,4,5) -60.9889 calculate D2E/DX2 analytically ! ! D29 D(20,3,4,6) 58.4609 calculate D2E/DX2 analytically ! ! D30 D(20,3,4,7) 178.717 calculate D2E/DX2 analytically ! ! D31 D(23,3,4,5) 54.883 calculate D2E/DX2 analytically ! ! D32 D(23,3,4,6) 174.3327 calculate D2E/DX2 analytically ! ! D33 D(23,3,4,7) -65.4111 calculate D2E/DX2 analytically ! ! D34 D(2,3,20,21) -121.1944 calculate D2E/DX2 analytically ! ! D35 D(4,3,20,21) 115.6733 calculate D2E/DX2 analytically ! ! D36 D(23,3,20,21) -3.5014 calculate D2E/DX2 analytically ! ! D37 D(2,3,23,22) 143.5087 calculate D2E/DX2 analytically ! ! D38 D(4,3,23,22) -93.0269 calculate D2E/DX2 analytically ! ! D39 D(20,3,23,22) 24.5795 calculate D2E/DX2 analytically ! ! D40 D(1,8,10,11) 179.9984 calculate D2E/DX2 analytically ! ! D41 D(9,8,10,11) -0.0017 calculate D2E/DX2 analytically ! ! D42 D(8,10,11,12) -179.9981 calculate D2E/DX2 analytically ! ! D43 D(8,10,11,16) -58.4503 calculate D2E/DX2 analytically ! ! D44 D(8,10,11,17) 58.4542 calculate D2E/DX2 analytically ! ! D45 D(10,11,12,13) 179.9992 calculate D2E/DX2 analytically ! ! D46 D(10,11,12,14) -60.3717 calculate D2E/DX2 analytically ! ! D47 D(10,11,12,15) 60.3696 calculate D2E/DX2 analytically ! ! D48 D(16,11,12,13) 60.627 calculate D2E/DX2 analytically ! ! D49 D(16,11,12,14) -179.744 calculate D2E/DX2 analytically ! ! D50 D(16,11,12,15) -59.0026 calculate D2E/DX2 analytically ! ! D51 D(17,11,12,13) -60.6262 calculate D2E/DX2 analytically ! ! D52 D(17,11,12,14) 59.0029 calculate D2E/DX2 analytically ! ! D53 D(17,11,12,15) 179.7443 calculate D2E/DX2 analytically ! ! D54 D(3,20,21,22) -17.0827 calculate D2E/DX2 analytically ! ! D55 D(3,20,21,26) -138.0684 calculate D2E/DX2 analytically ! ! D56 D(3,20,21,27) 102.1994 calculate D2E/DX2 analytically ! ! D57 D(20,21,22,23) 31.2105 calculate D2E/DX2 analytically ! ! D58 D(20,21,22,24) -87.7133 calculate D2E/DX2 analytically ! ! D59 D(20,21,22,25) 147.9378 calculate D2E/DX2 analytically ! ! D60 D(26,21,22,23) 149.0506 calculate D2E/DX2 analytically ! ! D61 D(26,21,22,24) 30.1267 calculate D2E/DX2 analytically ! ! D62 D(26,21,22,25) -94.2221 calculate D2E/DX2 analytically ! ! D63 D(27,21,22,23) -87.112 calculate D2E/DX2 analytically ! ! D64 D(27,21,22,24) 153.9641 calculate D2E/DX2 analytically ! ! D65 D(27,21,22,25) 29.6153 calculate D2E/DX2 analytically ! ! D66 D(21,22,23,3) -34.4566 calculate D2E/DX2 analytically ! ! D67 D(24,22,23,3) 84.9806 calculate D2E/DX2 analytically ! ! D68 D(25,22,23,3) -155.1777 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 0.001004 0.006496 0.002100 2 6 0 0.000373 -0.026237 1.524817 3 6 0 1.397923 -0.004991 2.139148 4 6 0 1.347421 0.032298 3.662816 5 1 0 2.355389 -0.013940 4.077183 6 1 0 0.881387 0.959564 3.999350 7 1 0 0.771100 -0.812363 4.043812 8 6 0 -1.390190 -0.006266 -0.587097 9 8 0 -2.421781 -0.036292 0.038504 10 8 0 -1.341121 0.020699 -1.936313 11 6 0 -2.615624 0.011805 -2.622561 12 6 0 -2.337245 0.045377 -4.109413 13 1 0 -3.280637 0.039605 -4.660136 14 1 0 -1.785569 0.946008 -4.384968 15 1 0 -1.754765 -0.824211 -4.419168 16 1 0 -3.163265 -0.885135 -2.328288 17 1 0 -3.193937 0.877132 -2.294265 18 1 0 0.510715 0.900421 -0.366859 19 1 0 0.546402 -0.847053 -0.407723 20 8 0 2.139817 1.139893 1.675576 21 6 0 3.328208 0.694838 1.022196 22 6 0 3.473883 -0.745806 1.496608 23 8 0 2.120641 -1.148559 1.679478 24 1 0 4.033077 -0.808813 2.437317 25 1 0 3.931310 -1.408726 0.762839 26 1 0 4.158084 1.337205 1.321193 27 1 0 3.203917 0.749382 -0.064872 28 1 0 -0.515451 -0.920703 1.880210 29 1 0 -0.556569 0.827872 1.914924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523069 0.000000 3 C 2.553133 1.526761 0.000000 4 C 3.900557 2.527648 1.524961 0.000000 5 H 4.706362 3.472869 2.161667 1.090797 0.000000 6 H 4.202550 2.805584 2.158131 1.090992 1.768177 7 H 4.195117 2.749063 2.161597 1.091218 1.774420 8 C 1.510872 2.528685 3.899485 5.055468 5.982050 9 O 2.423436 2.841841 4.359337 5.229457 6.255620 10 O 2.357742 3.712308 4.910438 6.211170 7.058861 11 C 3.706159 4.903635 6.227577 7.430485 8.342554 12 C 4.730059 6.100339 7.280009 8.601423 9.436349 13 H 5.701465 7.001643 8.253555 9.523156 10.397519 14 H 4.829171 6.249834 7.321415 8.684315 9.469796 15 H 4.829121 6.248859 7.322709 8.699175 9.473009 16 H 4.029679 5.058926 6.444926 7.555217 8.499682 17 H 4.029758 5.060147 6.443483 7.538202 8.496139 18 H 1.093178 2.167391 2.808376 4.206186 4.897794 19 H 1.092685 2.169470 2.814375 4.240776 4.907229 20 O 2.942725 2.441272 1.440855 2.409104 2.673110 21 C 3.547492 3.441956 2.337379 3.366802 3.283548 22 C 3.854919 3.547372 2.295926 3.133647 2.906204 23 O 2.939491 2.403968 1.428764 2.434322 2.662979 24 H 4.780442 4.208061 2.771114 3.069538 2.477019 25 H 4.246043 4.236053 3.206672 4.142813 3.926045 26 H 4.559836 4.380296 3.176323 3.884045 3.559604 27 H 3.288619 3.659425 2.947608 4.225689 4.296427 28 H 2.157249 1.091993 2.136955 2.748852 3.727014 29 H 2.155097 1.091728 2.136346 2.704301 3.723374 6 7 8 9 10 6 H 0.000000 7 H 1.775913 0.000000 8 C 5.208492 5.173614 0.000000 9 O 5.252709 5.180662 1.206838 0.000000 10 O 6.407270 6.396667 1.350377 2.251882 0.000000 11 C 7.548314 7.522611 2.375948 2.668549 1.447540 12 C 8.771965 8.767702 3.647779 4.149582 2.390656 13 H 9.651708 9.638523 4.490606 4.777092 3.343844 14 H 8.798275 8.981802 3.935350 4.575673 2.655117 15 H 9.000145 8.831883 3.935317 4.575649 2.655098 16 H 7.733120 7.489204 2.635897 2.621457 2.072291 17 H 7.498311 7.664668 2.635967 2.621522 2.072326 18 H 4.382315 4.738718 2.117552 3.105041 2.581936 19 H 4.774765 4.457337 2.118840 3.109109 2.579209 20 O 2.648790 3.360540 4.346760 4.987143 5.139579 21 C 3.862701 4.235637 5.034347 5.879164 5.568651 22 C 3.986608 3.714527 5.343028 6.114600 5.962947 23 O 3.370718 2.743057 4.332219 4.956160 5.140515 24 H 3.937036 3.636115 6.261229 6.929378 6.978448 25 H 5.038435 4.594274 5.666355 6.539877 6.093210 26 H 4.248750 4.848191 6.019122 6.842982 6.525779 27 H 4.685747 5.023836 4.685033 5.681236 4.968967 28 H 3.158689 2.519548 2.772899 2.794308 4.016692 29 H 2.535724 2.997538 2.766012 2.783298 4.012365 11 12 13 14 15 11 C 0.000000 12 C 1.513060 0.000000 13 H 2.143531 1.092391 0.000000 14 H 2.160510 1.091519 1.769890 0.000000 15 H 2.160509 1.091519 1.769896 1.770818 0.000000 16 H 1.091334 2.172687 2.511261 3.079134 2.521778 17 H 1.091336 2.172671 2.511237 2.521762 3.079123 18 H 3.956239 4.780030 5.792027 4.628197 4.952572 19 H 3.954940 4.776438 5.789249 4.946882 4.624671 20 O 6.508516 7.396496 8.410304 7.223327 7.494757 21 C 7.005707 7.671543 8.740427 7.446558 7.599511 22 C 7.390779 8.113116 9.173108 8.069511 7.895652 23 O 6.502783 7.403343 8.412862 7.511538 7.233081 24 H 8.395296 9.174438 10.226635 9.136718 8.972778 25 H 7.506076 8.071433 9.138846 8.045334 7.715329 26 H 7.949402 8.564438 9.632997 8.248656 8.519698 27 H 6.399441 6.896260 7.979328 6.602792 6.784144 28 H 5.055220 6.334653 7.165513 6.659600 6.420855 29 H 5.049202 6.330541 7.160540 6.419739 6.654756 16 17 18 19 20 16 H 0.000000 17 H 1.762862 0.000000 18 H 4.531395 4.176109 0.000000 19 H 4.177517 4.530120 1.748316 0.000000 20 O 6.946535 6.654143 2.623521 3.290451 0.000000 21 C 7.474041 7.319189 3.148016 3.487197 1.427324 22 C 7.661656 7.839928 3.868196 3.493834 2.316814 23 O 6.637111 6.938213 3.313258 2.631642 2.288536 24 H 8.631579 8.801137 4.815799 4.500291 2.821726 25 H 7.756430 8.083327 4.278884 3.625368 3.246228 26 H 8.477008 8.205816 4.042722 4.561182 2.058621 27 H 6.952388 6.776359 2.714285 3.119061 2.077010 28 H 4.972288 5.275675 3.069012 2.523409 3.367251 29 H 5.266318 4.967435 2.520098 3.068649 2.724911 21 22 23 24 25 21 C 0.000000 22 C 1.523727 0.000000 23 O 2.299642 1.423698 0.000000 24 H 2.181828 1.096176 2.084985 0.000000 25 H 2.203628 1.089549 2.046078 1.781608 0.000000 26 H 1.091205 2.199509 3.233971 2.422138 2.811285 27 H 1.095509 2.178690 2.796145 3.062095 2.423146 28 H 4.256745 4.011549 2.653524 4.583884 4.610896 29 H 3.988252 4.346952 3.336041 4.900661 5.144971 26 27 28 29 26 H 0.000000 27 H 1.782456 0.000000 28 H 5.220400 4.517325 0.000000 29 H 4.779110 4.250530 1.749403 0.000000 Stoichiometry C9H16O4 Framework group C1[X(C9H16O4)] Deg. of freedom 81 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 0.397734 0.011272 0.004154 2 6 0 -0.688279 1.079121 0.000241 3 6 0 -2.105725 0.512176 0.020657 4 6 0 -3.156960 1.614892 0.087214 5 1 0 -4.159244 1.187081 0.039846 6 1 0 -3.063710 2.164901 1.024795 7 1 0 -3.030994 2.309471 -0.744922 8 6 0 1.792860 0.591124 -0.007361 9 8 0 2.069292 1.765842 -0.016355 10 8 0 2.721121 -0.389615 -0.006364 11 6 0 4.103730 0.038932 -0.016887 12 6 0 4.969525 -1.201931 -0.013932 13 1 0 6.023446 -0.914689 -0.021718 14 1 0 4.786022 -1.806160 0.876375 15 1 0 4.775988 -1.817375 -0.894378 16 1 0 4.271082 0.653325 -0.903185 17 1 0 4.281091 0.664477 0.859613 18 1 0 0.310219 -0.628327 0.886363 19 1 0 0.301682 -0.648139 -0.861821 20 8 0 -2.286638 -0.364248 1.149912 21 6 0 -2.656583 -1.660959 0.682007 22 6 0 -3.107539 -1.404263 -0.750645 23 8 0 -2.292586 -0.302954 -1.137796 24 1 0 -4.170914 -1.142890 -0.800821 25 1 0 -2.909476 -2.231605 -1.431376 26 1 0 -3.446770 -2.056060 1.322498 27 1 0 -1.793636 -2.334926 0.717080 28 1 0 -0.586806 1.713587 -0.882711 29 1 0 -0.570068 1.732943 0.866505 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7290734 0.3286535 0.2980335 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 851.2864375674 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 447 RedAO= T EigKep= 2.58D-06 NBF= 447 NBsUse= 447 1.00D-06 EigRej= -1.00D+00 NBFU= 447 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379803/Gau-2662891.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) = -653.703670692 A.U. after 1 cycles NFock= 1 Conv=0.36D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 447 NBasis= 447 NAE= 51 NBE= 51 NFC= 0 NFV= 0 NROrb= 447 NOA= 51 NOB= 51 NVA= 396 NVB= 396 **** Warning!!: The largest alpha MO coefficient is 0.11163777D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=5066122370. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 2.24D-14 1.11D-09 XBig12= 8.42D+01 2.65D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 2.24D-14 1.11D-09 XBig12= 2.73D+01 2.05D+00. 87 vectors produced by pass 2 Test12= 2.24D-14 1.11D-09 XBig12= 5.13D-01 6.67D-02. 87 vectors produced by pass 3 Test12= 2.24D-14 1.11D-09 XBig12= 2.05D-03 5.97D-03. 87 vectors produced by pass 4 Test12= 2.24D-14 1.11D-09 XBig12= 6.04D-06 3.58D-04. 71 vectors produced by pass 5 Test12= 2.24D-14 1.11D-09 XBig12= 9.36D-09 9.54D-06. 15 vectors produced by pass 6 Test12= 2.24D-14 1.11D-09 XBig12= 1.02D-11 2.71D-07. 3 vectors produced by pass 7 Test12= 2.24D-14 1.11D-09 XBig12= 1.01D-14 8.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 524 with 90 vectors. Isotropic polarizability for W= 0.000000 121.11 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.16531 -19.13846 -19.13293 -19.10915 -10.29768 Alpha occ. eigenvalues -- -10.27951 -10.22913 -10.22831 -10.22733 -10.17991 Alpha occ. eigenvalues -- -10.17038 -10.17025 -10.16201 -1.10560 -1.09475 Alpha occ. eigenvalues -- -1.01975 -1.00032 -0.82040 -0.78912 -0.76008 Alpha occ. eigenvalues -- -0.71964 -0.67930 -0.64250 -0.62939 -0.58087 Alpha occ. eigenvalues -- -0.56497 -0.52670 -0.50555 -0.50144 -0.49573 Alpha occ. eigenvalues -- -0.47844 -0.47210 -0.45876 -0.43986 -0.43210 Alpha occ. eigenvalues -- -0.42226 -0.40766 -0.40427 -0.39947 -0.39571 Alpha occ. eigenvalues -- -0.37573 -0.36789 -0.36611 -0.35446 -0.35128 Alpha occ. eigenvalues -- -0.34908 -0.34465 -0.30683 -0.28212 -0.27841 Alpha occ. eigenvalues -- -0.26549 Alpha virt. eigenvalues -- 0.00040 0.00581 0.00668 0.01401 0.01966 Alpha virt. eigenvalues -- 0.02824 0.03210 0.03938 0.04226 0.04714 Alpha virt. eigenvalues -- 0.04854 0.05268 0.06388 0.06776 0.07227 Alpha virt. eigenvalues -- 0.07607 0.07872 0.08461 0.08947 0.09227 Alpha virt. eigenvalues -- 0.10087 0.10407 0.11004 0.11217 0.12466 Alpha virt. eigenvalues -- 0.13336 0.13739 0.13959 0.14237 0.14804 Alpha virt. eigenvalues -- 0.15560 0.15806 0.16191 0.16240 0.16722 Alpha virt. eigenvalues -- 0.17674 0.18293 0.18823 0.19301 0.19418 Alpha virt. eigenvalues -- 0.19749 0.20311 0.20385 0.20709 0.21146 Alpha virt. eigenvalues -- 0.21738 0.22401 0.23045 0.23536 0.24153 Alpha virt. eigenvalues -- 0.24210 0.24571 0.24937 0.25638 0.26237 Alpha virt. eigenvalues -- 0.26521 0.27003 0.28039 0.28205 0.28602 Alpha virt. eigenvalues -- 0.29293 0.29870 0.30312 0.31113 0.31442 Alpha virt. eigenvalues -- 0.32289 0.32701 0.33053 0.33292 0.34218 Alpha virt. eigenvalues -- 0.34400 0.34711 0.35527 0.36589 0.37707 Alpha virt. eigenvalues -- 0.38238 0.39080 0.39615 0.39879 0.40419 Alpha virt. eigenvalues -- 0.41682 0.44219 0.45187 0.45492 0.46273 Alpha virt. eigenvalues -- 0.46949 0.48956 0.49295 0.50406 0.50934 Alpha virt. eigenvalues -- 0.51135 0.51378 0.53577 0.53754 0.54451 Alpha virt. eigenvalues -- 0.54937 0.56142 0.56570 0.56810 0.58984 Alpha virt. eigenvalues -- 0.59671 0.60355 0.60949 0.61284 0.62113 Alpha virt. eigenvalues -- 0.62526 0.62838 0.63923 0.64958 0.65258 Alpha virt. eigenvalues -- 0.65753 0.66492 0.66915 0.67530 0.68373 Alpha virt. eigenvalues -- 0.69807 0.71050 0.72060 0.72247 0.73047 Alpha virt. eigenvalues -- 0.73612 0.73900 0.74759 0.76489 0.77371 Alpha virt. eigenvalues -- 0.78494 0.79881 0.80445 0.81449 0.82058 Alpha virt. eigenvalues -- 0.84541 0.85090 0.88047 0.90161 0.91133 Alpha virt. eigenvalues -- 0.92044 0.92345 0.92769 0.93720 0.95168 Alpha virt. eigenvalues -- 0.97042 0.98231 0.99698 1.01422 1.02509 Alpha virt. eigenvalues -- 1.03604 1.04165 1.06337 1.06930 1.08816 Alpha virt. eigenvalues -- 1.09653 1.10685 1.11303 1.11904 1.13304 Alpha virt. eigenvalues -- 1.14193 1.15884 1.15984 1.16416 1.17939 Alpha virt. eigenvalues -- 1.19769 1.20039 1.20948 1.22078 1.22785 Alpha virt. eigenvalues -- 1.23728 1.24265 1.24778 1.25592 1.27222 Alpha virt. eigenvalues -- 1.27951 1.29443 1.30173 1.30938 1.32465 Alpha virt. eigenvalues -- 1.33300 1.34095 1.36257 1.37082 1.39273 Alpha virt. eigenvalues -- 1.40689 1.41061 1.42616 1.45164 1.45570 Alpha virt. eigenvalues -- 1.47085 1.48849 1.49326 1.51274 1.53455 Alpha virt. eigenvalues -- 1.54648 1.56441 1.58174 1.59625 1.61152 Alpha virt. eigenvalues -- 1.62682 1.63219 1.70786 1.71364 1.71975 Alpha virt. eigenvalues -- 1.72685 1.74561 1.75202 1.76873 1.77295 Alpha virt. eigenvalues -- 1.79271 1.81054 1.81739 1.82982 1.84533 Alpha virt. eigenvalues -- 1.86119 1.86643 1.88959 1.90057 1.94455 Alpha virt. eigenvalues -- 1.95814 1.98403 2.00925 2.02428 2.07356 Alpha virt. eigenvalues -- 2.08227 2.09626 2.11861 2.13561 2.13650 Alpha virt. eigenvalues -- 2.15040 2.18229 2.20434 2.21148 2.21760 Alpha virt. eigenvalues -- 2.22633 2.23040 2.24321 2.25838 2.26061 Alpha virt. eigenvalues -- 2.27552 2.28628 2.29404 2.30725 2.31416 Alpha virt. eigenvalues -- 2.32042 2.33874 2.35223 2.35794 2.37620 Alpha virt. eigenvalues -- 2.38970 2.40295 2.40466 2.40761 2.43175 Alpha virt. eigenvalues -- 2.45353 2.46933 2.47380 2.48862 2.49447 Alpha virt. eigenvalues -- 2.51479 2.52629 2.55916 2.56491 2.59960 Alpha virt. eigenvalues -- 2.61809 2.66112 2.67689 2.68977 2.69868 Alpha virt. eigenvalues -- 2.71766 2.73602 2.75936 2.76966 2.79180 Alpha virt. eigenvalues -- 2.80552 2.81187 2.85892 2.87867 2.89057 Alpha virt. eigenvalues -- 2.92028 2.93068 2.94700 2.96078 2.97813 Alpha virt. eigenvalues -- 3.00915 3.11110 3.12981 3.18566 3.19053 Alpha virt. eigenvalues -- 3.21944 3.23927 3.25582 3.26860 3.28693 Alpha virt. eigenvalues -- 3.30534 3.31639 3.32237 3.33445 3.34925 Alpha virt. eigenvalues -- 3.36748 3.36863 3.37785 3.39034 3.40024 Alpha virt. eigenvalues -- 3.40918 3.41588 3.42474 3.46854 3.48603 Alpha virt. eigenvalues -- 3.49715 3.50297 3.50746 3.53848 3.54553 Alpha virt. eigenvalues -- 3.54886 3.56334 3.57072 3.58096 3.59374 Alpha virt. eigenvalues -- 3.60663 3.62102 3.64070 3.64554 3.65818 Alpha virt. eigenvalues -- 3.66406 3.68001 3.70279 3.73474 3.74628 Alpha virt. eigenvalues -- 3.76507 3.78334 3.81915 3.88096 3.92818 Alpha virt. eigenvalues -- 3.93199 3.98409 4.02128 4.03451 4.09821 Alpha virt. eigenvalues -- 4.14873 4.18254 4.20326 4.22113 4.22733 Alpha virt. eigenvalues -- 4.23082 4.24694 4.25193 4.28723 4.30735 Alpha virt. eigenvalues -- 4.32035 4.37542 4.49061 4.50201 4.52939 Alpha virt. eigenvalues -- 4.61896 5.02223 5.09296 5.17688 5.23433 Alpha virt. eigenvalues -- 5.32911 5.42353 5.44040 5.52324 5.54798 Alpha virt. eigenvalues -- 5.78353 5.81695 6.10736 6.79320 6.90741 Alpha virt. eigenvalues -- 6.95331 6.98675 7.01542 7.04172 7.08678 Alpha virt. eigenvalues -- 7.11728 7.12795 7.13880 7.15709 7.19071 Alpha virt. eigenvalues -- 7.23220 7.24076 7.26896 7.36740 7.45893 Alpha virt. eigenvalues -- 7.50914 7.52136 7.55377 23.83431 23.91648 Alpha virt. eigenvalues -- 23.91889 23.97955 24.00172 24.02015 24.07887 Alpha virt. eigenvalues -- 24.12642 24.18405 50.00983 50.02070 50.03070 Alpha virt. eigenvalues -- 50.10526 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.345839 -1.530491 0.767830 -0.733078 -0.008428 0.010878 2 C -1.530491 9.328519 -1.705935 -0.209927 0.068336 -0.048804 3 C 0.767830 -1.705935 8.483585 -1.250954 -0.118816 0.058089 4 C -0.733078 -0.209927 -1.250954 7.443664 0.447088 0.351749 5 H -0.008428 0.068336 -0.118816 0.447088 0.563699 -0.023738 6 H 0.010878 -0.048804 0.058089 0.351749 -0.023738 0.536937 7 H -0.001998 0.016949 -0.059312 0.407118 -0.025589 -0.030836 8 C -2.562700 0.012296 -0.441772 0.199354 0.002012 -0.004852 9 O 0.245876 -0.100527 0.047270 0.004161 -0.000007 0.000014 10 O -0.013645 0.027789 0.000259 0.000351 -0.000001 -0.000001 11 C -0.200781 -0.068017 0.001467 0.006783 0.000013 -0.000043 12 C -0.116647 0.004103 0.002276 0.001108 0.000000 -0.000001 13 H 0.001955 0.000131 0.000000 0.000000 0.000000 -0.000000 14 H 0.000942 -0.000493 -0.000060 -0.000007 -0.000000 0.000000 15 H 0.000044 -0.000446 -0.000125 -0.000006 -0.000000 0.000000 16 H 0.002950 -0.001641 -0.000336 -0.000045 -0.000000 -0.000000 17 H 0.000983 -0.002150 -0.000661 -0.000046 -0.000000 0.000000 18 H 0.444368 -0.087912 0.014287 -0.001668 0.000005 0.000033 19 H 0.444990 -0.072934 0.013505 0.000031 0.000008 -0.000018 20 O 0.054725 -0.172162 0.392366 -0.108090 -0.007585 -0.002396 21 C -0.033587 0.189474 -0.311864 -0.018527 -0.010829 0.000133 22 C 0.162388 -0.223171 -0.114248 -0.107952 0.001124 0.003661 23 O -0.096621 -0.164297 0.474902 -0.123111 -0.006304 0.009925 24 H -0.009006 0.015213 -0.034945 0.057672 0.000645 -0.000453 25 H 0.003275 0.016700 -0.006337 -0.012117 -0.000019 0.000057 26 H 0.013343 -0.036021 -0.011070 0.010586 0.000067 -0.000128 27 H -0.021538 0.083959 -0.018646 -0.024258 -0.000033 0.000053 28 H -0.079960 0.409928 -0.042016 -0.006633 -0.000060 0.000210 29 H -0.103732 0.470361 -0.081133 -0.002130 0.000092 0.000514 7 8 9 10 11 12 1 C -0.001998 -2.562700 0.245876 -0.013645 -0.200781 -0.116647 2 C 0.016949 0.012296 -0.100527 0.027789 -0.068017 0.004103 3 C -0.059312 -0.441772 0.047270 0.000259 0.001467 0.002276 4 C 0.407118 0.199354 0.004161 0.000351 0.006783 0.001108 5 H -0.025589 0.002012 -0.000007 -0.000001 0.000013 0.000000 6 H -0.030836 -0.004852 0.000014 -0.000001 -0.000043 -0.000001 7 H 0.552074 0.002781 -0.000010 0.000003 0.000032 0.000002 8 C 0.002781 8.066569 0.218142 0.061246 -0.071652 0.157783 9 O -0.000010 0.218142 8.185976 -0.067834 -0.080304 0.003318 10 O 0.000003 0.061246 -0.067834 8.388459 0.156681 -0.068179 11 C 0.000032 -0.071652 -0.080304 0.156681 5.252580 0.070481 12 C 0.000002 0.157783 0.003318 -0.068179 0.070481 5.264111 13 H 0.000000 0.005864 0.000465 0.011346 -0.053919 0.412249 14 H -0.000000 -0.004885 -0.000181 -0.000765 -0.031544 0.415244 15 H 0.000000 -0.005277 -0.000187 -0.000837 -0.030897 0.415873 16 H -0.000000 -0.008774 -0.000476 -0.038214 0.437214 -0.038683 17 H 0.000000 -0.009533 -0.000429 -0.038134 0.439484 -0.037530 18 H -0.000021 -0.023813 -0.002959 0.004078 0.001557 -0.000161 19 H 0.000043 -0.038139 -0.002821 0.004004 0.001987 -0.000482 20 O 0.010079 -0.019453 0.000174 -0.000055 -0.001260 -0.000054 21 C 0.001396 0.002469 -0.000669 -0.001130 -0.000547 -0.000329 22 C -0.000394 -0.001936 0.000021 0.000349 -0.001996 0.000264 23 O -0.006854 0.072765 -0.000366 0.000015 0.001271 0.000139 24 H 0.000615 0.005466 -0.000004 0.000001 0.000028 0.000003 25 H -0.000075 -0.002804 0.000000 0.000002 -0.000009 -0.000010 26 H -0.000056 0.002070 0.000000 0.000004 0.000009 0.000004 27 H 0.000113 0.004716 -0.000024 -0.000019 0.000167 -0.000022 28 H 0.000629 0.049287 0.001449 0.000163 0.001480 -0.000064 29 H 0.000385 0.046902 0.001261 0.000178 0.001891 -0.000137 13 14 15 16 17 18 1 C 0.001955 0.000942 0.000044 0.002950 0.000983 0.444368 2 C 0.000131 -0.000493 -0.000446 -0.001641 -0.002150 -0.087912 3 C 0.000000 -0.000060 -0.000125 -0.000336 -0.000661 0.014287 4 C 0.000000 -0.000007 -0.000006 -0.000045 -0.000046 -0.001668 5 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000005 6 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000033 7 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000021 8 C 0.005864 -0.004885 -0.005277 -0.008774 -0.009533 -0.023813 9 O 0.000465 -0.000181 -0.000187 -0.000476 -0.000429 -0.002959 10 O 0.011346 -0.000765 -0.000837 -0.038214 -0.038134 0.004078 11 C -0.053919 -0.031544 -0.030897 0.437214 0.439484 0.001557 12 C 0.412249 0.415244 0.415873 -0.038683 -0.037530 -0.000161 13 H 0.555964 -0.027346 -0.027330 -0.003295 -0.003286 0.000001 14 H -0.027346 0.558822 -0.032131 0.006940 -0.007465 -0.000038 15 H -0.027330 -0.032131 0.558948 -0.007460 0.006933 0.000012 16 H -0.003295 0.006940 -0.007460 0.567209 -0.043322 -0.000029 17 H -0.003286 -0.007465 0.006933 -0.043322 0.567208 0.000148 18 H 0.000001 -0.000038 0.000012 -0.000029 0.000148 0.543140 19 H 0.000001 0.000012 -0.000033 0.000154 -0.000033 -0.036003 20 O -0.000000 0.000001 -0.000000 -0.000001 0.000002 0.001601 21 C 0.000001 0.000011 -0.000001 -0.000010 0.000027 -0.002628 22 C 0.000000 -0.000000 0.000003 0.000031 -0.000013 -0.000076 23 O -0.000000 0.000000 0.000001 0.000003 -0.000001 -0.000404 24 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000030 25 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000056 26 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000011 27 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000799 28 H -0.000000 -0.000000 0.000000 -0.000015 0.000014 0.007307 29 H -0.000000 0.000000 -0.000000 0.000014 -0.000014 -0.005432 19 20 21 22 23 24 1 C 0.444990 0.054725 -0.033587 0.162388 -0.096621 -0.009006 2 C -0.072934 -0.172162 0.189474 -0.223171 -0.164297 0.015213 3 C 0.013505 0.392366 -0.311864 -0.114248 0.474902 -0.034945 4 C 0.000031 -0.108090 -0.018527 -0.107952 -0.123111 0.057672 5 H 0.000008 -0.007585 -0.010829 0.001124 -0.006304 0.000645 6 H -0.000018 -0.002396 0.000133 0.003661 0.009925 -0.000453 7 H 0.000043 0.010079 0.001396 -0.000394 -0.006854 0.000615 8 C -0.038139 -0.019453 0.002469 -0.001936 0.072765 0.005466 9 O -0.002821 0.000174 -0.000669 0.000021 -0.000366 -0.000004 10 O 0.004004 -0.000055 -0.001130 0.000349 0.000015 0.000001 11 C 0.001987 -0.001260 -0.000547 -0.001996 0.001271 0.000028 12 C -0.000482 -0.000054 -0.000329 0.000264 0.000139 0.000003 13 H 0.000001 -0.000000 0.000001 0.000000 -0.000000 0.000000 14 H 0.000012 0.000001 0.000011 -0.000000 0.000000 -0.000000 15 H -0.000033 -0.000000 -0.000001 0.000003 0.000001 -0.000000 16 H 0.000154 -0.000001 -0.000010 0.000031 0.000003 -0.000000 17 H -0.000033 0.000002 0.000027 -0.000013 -0.000001 0.000000 18 H -0.036003 0.001601 -0.002628 -0.000076 -0.000404 0.000030 19 H 0.540204 -0.001492 0.002030 -0.002279 -0.001142 -0.000027 20 O -0.001492 8.142518 0.243063 -0.069775 -0.024392 -0.009309 21 C 0.002030 0.243063 5.116827 0.057876 -0.078430 -0.062221 22 C -0.002279 -0.069775 0.057876 5.251625 0.241961 0.421112 23 O -0.001142 -0.024392 -0.078430 0.241961 8.103868 -0.061738 24 H -0.000027 -0.009309 -0.062221 0.421112 -0.061738 0.619488 25 H 0.000254 0.008482 -0.025334 0.413519 -0.040339 -0.049520 26 H -0.000047 -0.037056 0.410255 -0.012643 0.009896 -0.008274 27 H 0.000005 -0.071762 0.447391 -0.069791 -0.009416 0.006695 28 H -0.005608 0.008601 -0.002704 0.004802 -0.004875 0.000008 29 H 0.007398 -0.005881 0.004166 -0.000914 0.008223 0.000051 25 26 27 28 29 1 C 0.003275 0.013343 -0.021538 -0.079960 -0.103732 2 C 0.016700 -0.036021 0.083959 0.409928 0.470361 3 C -0.006337 -0.011070 -0.018646 -0.042016 -0.081133 4 C -0.012117 0.010586 -0.024258 -0.006633 -0.002130 5 H -0.000019 0.000067 -0.000033 -0.000060 0.000092 6 H 0.000057 -0.000128 0.000053 0.000210 0.000514 7 H -0.000075 -0.000056 0.000113 0.000629 0.000385 8 C -0.002804 0.002070 0.004716 0.049287 0.046902 9 O 0.000000 0.000000 -0.000024 0.001449 0.001261 10 O 0.000002 0.000004 -0.000019 0.000163 0.000178 11 C -0.000009 0.000009 0.000167 0.001480 0.001891 12 C -0.000010 0.000004 -0.000022 -0.000064 -0.000137 13 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 14 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 15 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 16 H -0.000000 0.000000 -0.000000 -0.000015 0.000014 17 H 0.000000 -0.000000 0.000000 0.000014 -0.000014 18 H -0.000056 0.000011 0.000799 0.007307 -0.005432 19 H 0.000254 -0.000047 0.000005 -0.005608 0.007398 20 O 0.008482 -0.037056 -0.071762 0.008601 -0.005881 21 C -0.025334 0.410255 0.447391 -0.002704 0.004166 22 C 0.413519 -0.012643 -0.069791 0.004802 -0.000914 23 O -0.040339 0.009896 -0.009416 -0.004875 0.008223 24 H -0.049520 -0.008274 0.006695 0.000008 0.000051 25 H 0.583987 0.004274 -0.007019 -0.000037 0.000016 26 H 0.004274 0.602356 -0.055727 0.000061 -0.000019 27 H -0.007019 -0.055727 0.627198 -0.000081 0.000003 28 H -0.000037 0.000061 -0.000081 0.556729 -0.035881 29 H 0.000016 -0.000019 0.000003 -0.035881 0.557637 Mulliken charges: 1 1 C 0.011826 2 C -0.218831 3 C -0.057606 4 C -0.331118 5 H 0.118319 6 H 0.139018 7 H 0.132924 8 C 0.285868 9 O -0.451332 10 O -0.426116 11 C 0.167843 12 C -0.484658 13 H 0.127201 14 H 0.122945 15 H 0.122917 16 H 0.127787 17 H 0.127816 18 H 0.143823 19 H 0.146432 20 O -0.330889 21 C 0.073692 22 C 0.046450 23 O -0.304680 24 H 0.108470 25 H 0.113111 26 H 0.108103 27 H 0.107237 28 H 0.137267 29 H 0.136180 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.302081 2 C 0.054617 3 C -0.057606 4 C 0.059143 8 C 0.285868 9 O -0.451332 10 O -0.426116 11 C 0.423447 12 C -0.111595 20 O -0.330889 21 C 0.289032 22 C 0.268030 23 O -0.304680 APT charges: 1 1 C -0.065829 2 C 0.009434 3 C 0.887100 4 C -0.059474 5 H -0.014587 6 H 0.006035 7 H 0.000903 8 C 1.215502 9 O -0.740516 10 O -0.960103 11 C 0.543972 12 C 0.040165 13 H -0.011693 14 H -0.005018 15 H -0.005086 16 H -0.039791 17 H -0.039766 18 H 0.018015 19 H 0.020219 20 O -0.746262 21 C 0.430104 22 C 0.427589 23 O -0.747315 24 H -0.063856 25 H -0.008456 26 H -0.027943 27 H -0.057620 28 H -0.003128 29 H -0.002593 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.027596 2 C 0.003712 3 C 0.887100 4 C -0.067123 8 C 1.215502 9 O -0.740516 10 O -0.960103 11 C 0.464414 12 C 0.018368 20 O -0.746262 21 C 0.344541 22 C 0.355277 23 O -0.747315 Electronic spatial extent (au): = 3763.3000 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5420 Y= -2.5503 Z= -0.1270 Tot= 2.6103 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.9945 YY= -80.2939 ZZ= -82.2270 XY= -0.9475 XZ= 0.5620 YZ= 0.3982 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.1773 YY= -4.1222 ZZ= -6.0552 XY= -0.9475 XZ= 0.5620 YZ= 0.3982 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 30.8449 YYY= -17.6979 ZZZ= -0.6467 XYY= -27.5725 XXY= -21.5318 XXZ= -2.1339 XZZ= 12.1616 YZZ= -0.0963 YYZ= -0.3638 XYZ= -0.7296 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3624.9322 YYYY= -731.7873 ZZZZ= -265.9475 XXXY= 47.9761 XXXZ= 4.9868 YYYX= 6.5153 YYYZ= 1.8392 ZZZX= 0.1815 ZZZY= 2.1298 XXYY= -786.3853 XXZZ= -724.7624 YYZZ= -148.4295 XXYZ= 1.1426 YYXZ= 0.8341 ZZXY= 9.9506 N-N= 8.512864375674D+02 E-N=-3.231380301249D+03 KE= 6.511123424407D+02 Exact polarizability: 143.185 -1.536 123.136 0.471 -0.004 96.995 Approx polarizability: 162.815 2.930 177.433 -0.227 0.144 150.268 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 --- -2.8073 0.0006 0.0007 0.0007 2.0631 6.4461 Low frequencies --- 17.3173 44.9404 55.2986 Diagonal vibrational polarizability: 51.3161474 20.0704981 70.9608415 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 -- 17.2959 44.9309 55.2975 Red. masses -- 4.1216 3.6628 3.2213 Frc consts -- 0.0007 0.0044 0.0058 IR Inten -- 0.6081 0.0587 1.7085 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.04 -0.00 0.00 0.25 -0.04 0.08 0.01 2 6 0.00 -0.00 -0.06 -0.00 0.00 0.16 -0.04 0.08 -0.03 3 6 0.00 -0.00 -0.06 -0.00 0.00 0.02 -0.03 0.04 -0.01 4 6 -0.00 0.00 -0.18 -0.01 0.00 -0.09 -0.07 0.00 0.01 5 1 -0.00 0.00 -0.18 -0.01 -0.00 -0.19 -0.05 -0.04 0.00 6 1 -0.03 0.08 -0.23 -0.11 0.00 -0.08 -0.09 -0.01 0.02 7 1 0.02 -0.06 -0.24 0.07 -0.00 -0.08 -0.09 0.02 0.02 8 6 0.00 0.00 0.11 -0.00 0.00 0.06 -0.03 0.04 0.01 9 8 0.00 0.00 0.30 -0.00 -0.00 -0.14 0.01 0.03 0.01 10 8 0.00 -0.00 -0.06 -0.00 -0.00 0.13 -0.07 0.00 0.01 11 6 0.00 0.00 0.02 -0.00 -0.00 -0.10 -0.05 -0.08 0.01 12 6 0.00 -0.00 -0.24 -0.01 -0.01 -0.14 -0.13 -0.13 -0.01 13 1 0.00 0.00 -0.18 -0.01 -0.01 -0.32 -0.11 -0.20 -0.00 14 1 0.00 -0.18 -0.36 0.13 0.06 -0.07 -0.16 -0.13 -0.02 15 1 -0.00 0.18 -0.36 -0.14 -0.07 -0.07 -0.17 -0.10 -0.02 16 1 -0.00 0.18 0.14 -0.13 -0.07 -0.17 -0.02 -0.07 0.02 17 1 0.01 -0.18 0.14 0.13 0.06 -0.18 -0.01 -0.10 0.02 18 1 -0.05 0.05 0.07 0.05 0.13 0.35 -0.06 0.11 0.03 19 1 0.05 -0.05 0.07 -0.06 -0.11 0.35 -0.04 0.05 0.03 20 8 -0.03 0.09 0.00 -0.12 0.00 0.00 0.00 0.04 -0.00 21 6 -0.03 0.06 0.09 -0.05 -0.00 -0.04 0.28 -0.04 -0.02 22 6 0.02 -0.06 0.06 0.09 -0.01 -0.08 0.17 -0.09 0.01 23 8 0.04 -0.09 -0.00 0.12 0.00 0.00 -0.02 0.04 -0.01 24 1 0.02 -0.06 0.00 0.09 -0.02 -0.19 0.13 -0.25 0.08 25 1 0.03 -0.11 0.13 0.17 -0.00 -0.06 0.26 -0.05 -0.01 26 1 -0.05 0.12 0.10 -0.12 -0.01 -0.12 0.40 -0.22 0.01 27 1 -0.04 0.05 0.18 -0.05 0.01 0.05 0.43 0.15 -0.08 28 1 0.02 -0.06 -0.11 0.08 -0.00 0.16 -0.05 0.05 -0.05 29 1 -0.02 0.06 -0.11 -0.08 0.01 0.16 -0.05 0.11 -0.05 4 5 6 A A A Frequencies -- 67.4398 90.2527 105.9989 Red. masses -- 2.8363 2.9345 2.6828 Frc consts -- 0.0076 0.0141 0.0178 IR Inten -- 0.5539 3.8450 2.0932 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.05 0.02 0.11 -0.11 0.02 0.07 0.13 2 6 0.00 -0.01 -0.05 -0.02 0.07 0.09 -0.01 0.03 -0.15 3 6 0.00 -0.00 -0.01 0.02 -0.03 0.03 0.02 -0.03 -0.04 4 6 0.01 0.00 0.03 -0.07 -0.11 -0.03 -0.02 -0.07 0.06 5 1 0.01 0.01 0.06 -0.04 -0.19 0.00 -0.01 -0.11 0.07 6 1 0.04 -0.01 0.04 -0.11 -0.05 -0.06 -0.01 -0.13 0.09 7 1 -0.01 0.01 0.04 -0.13 -0.14 -0.06 -0.08 -0.02 0.10 8 6 0.00 -0.01 -0.01 0.02 0.09 -0.05 0.02 0.07 0.06 9 8 -0.00 -0.01 -0.15 0.06 0.08 -0.03 0.04 0.06 0.03 10 8 0.01 -0.00 0.18 -0.02 0.05 -0.03 0.00 0.04 0.06 11 6 0.00 0.01 0.22 0.00 -0.04 0.04 0.02 -0.02 -0.05 12 6 0.01 0.01 -0.16 -0.10 -0.12 0.00 -0.05 -0.07 -0.01 13 1 0.01 0.02 -0.11 -0.07 -0.21 0.07 -0.04 -0.14 -0.12 14 1 0.04 -0.26 -0.34 -0.20 -0.16 -0.05 -0.02 0.02 0.06 15 1 -0.01 0.27 -0.34 -0.12 -0.04 -0.05 -0.17 -0.14 0.06 16 1 -0.04 0.26 0.39 0.08 -0.01 0.08 -0.01 -0.10 -0.11 17 1 0.05 -0.24 0.39 0.02 -0.11 0.09 0.10 0.04 -0.11 18 1 -0.02 -0.03 -0.06 0.04 -0.06 -0.23 -0.01 0.28 0.28 19 1 0.02 0.01 -0.06 0.00 0.26 -0.22 0.07 -0.15 0.29 20 8 0.03 -0.01 -0.01 0.06 -0.04 0.02 0.15 -0.06 -0.04 21 6 0.01 -0.00 -0.00 -0.14 0.01 0.04 -0.04 -0.01 -0.02 22 6 -0.04 0.01 0.01 0.04 -0.00 -0.02 -0.10 0.04 0.00 23 8 -0.04 0.01 -0.01 0.13 -0.05 0.03 -0.04 -0.03 -0.03 24 1 -0.04 0.02 0.06 0.06 0.04 -0.16 -0.09 0.12 0.06 25 1 -0.07 0.01 0.00 0.08 -0.03 0.03 -0.21 0.03 -0.02 26 1 0.04 -0.01 0.02 -0.27 0.17 -0.02 -0.05 0.08 0.02 27 1 0.01 -0.00 -0.04 -0.25 -0.14 0.17 -0.12 -0.11 -0.07 28 1 -0.01 -0.02 -0.06 -0.06 0.23 0.20 -0.03 -0.18 -0.31 29 1 0.02 0.01 -0.06 -0.05 -0.07 0.21 -0.03 0.25 -0.31 7 8 9 A A A Frequencies -- 145.1413 179.6113 217.5699 Red. masses -- 1.9760 3.7961 2.6566 Frc consts -- 0.0245 0.0722 0.0741 IR Inten -- 4.5613 6.4966 3.5580 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.15 -0.10 0.00 0.00 -0.01 0.08 0.02 2 6 -0.00 -0.00 -0.01 -0.00 0.10 -0.05 -0.05 0.07 0.07 3 6 -0.00 0.00 -0.01 0.03 0.06 -0.00 -0.04 0.01 -0.00 4 6 0.00 0.00 -0.01 -0.09 -0.07 0.06 -0.15 -0.08 -0.09 5 1 -0.00 -0.00 0.04 -0.05 -0.19 0.14 -0.10 -0.20 -0.04 6 1 0.03 0.04 -0.04 -0.09 -0.05 0.05 -0.21 0.03 -0.15 7 1 -0.03 -0.03 -0.05 -0.24 -0.06 0.04 -0.23 -0.17 -0.17 8 6 -0.00 -0.00 0.06 -0.07 -0.12 0.00 0.05 -0.01 0.00 9 8 -0.00 -0.00 0.06 -0.02 -0.13 0.00 0.15 -0.03 -0.01 10 8 -0.00 -0.00 0.19 -0.09 -0.14 0.01 0.01 -0.07 -0.01 11 6 -0.00 -0.00 -0.09 -0.12 -0.01 -0.00 0.01 -0.04 -0.00 12 6 0.00 0.00 -0.04 0.06 0.13 -0.00 0.12 0.04 0.00 13 1 -0.00 0.00 -0.41 0.01 0.31 -0.02 0.09 0.16 0.05 14 1 0.26 0.21 0.15 0.19 0.10 0.01 0.16 -0.00 -0.02 15 1 -0.25 -0.20 0.16 0.16 0.09 0.01 0.23 0.03 -0.02 16 1 -0.15 -0.14 -0.22 -0.20 0.01 -0.00 -0.02 -0.03 0.00 17 1 0.14 0.14 -0.22 -0.19 0.02 -0.01 -0.03 -0.03 -0.00 18 1 -0.07 -0.20 -0.30 -0.18 0.06 0.04 -0.01 0.05 -0.00 19 1 0.07 0.19 -0.30 -0.15 -0.03 0.04 -0.04 0.11 0.01 20 8 0.01 0.01 -0.01 0.19 0.03 -0.01 -0.03 -0.00 0.00 21 6 0.02 0.00 0.01 -0.03 0.08 0.03 0.07 -0.02 -0.04 22 6 -0.01 -0.01 0.01 0.13 0.03 -0.04 -0.13 0.08 0.05 23 8 -0.02 -0.01 -0.01 0.10 0.05 -0.01 -0.01 -0.02 0.01 24 1 -0.01 -0.01 0.03 0.12 -0.05 -0.19 -0.10 0.24 0.24 25 1 -0.02 -0.01 0.02 0.26 0.00 0.02 -0.36 0.09 -0.03 26 1 0.03 0.00 0.02 -0.17 0.26 -0.02 0.21 -0.16 0.04 27 1 0.02 0.01 -0.00 -0.16 -0.08 0.18 0.16 0.08 -0.24 28 1 -0.02 0.10 0.06 0.00 0.03 -0.10 -0.04 0.15 0.13 29 1 0.02 -0.10 0.06 0.04 0.14 -0.09 -0.11 -0.00 0.13 10 11 12 A A A Frequencies -- 222.8538 227.6801 259.4061 Red. masses -- 2.6630 1.1223 1.2467 Frc consts -- 0.0779 0.0343 0.0494 IR Inten -- 0.3087 0.3127 0.5451 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 -0.03 0.01 0.01 0.02 0.00 -0.00 -0.02 2 6 -0.05 0.02 -0.07 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 3 6 -0.08 0.01 0.00 -0.02 0.00 0.01 -0.00 0.00 -0.01 4 6 -0.08 0.01 0.09 -0.00 0.01 0.02 0.00 0.00 0.00 5 1 -0.07 0.01 -0.18 -0.02 -0.02 0.58 0.00 0.01 -0.01 6 1 -0.23 -0.24 0.25 0.35 0.38 -0.23 -0.00 -0.01 0.01 7 1 0.04 0.23 0.29 -0.33 -0.31 -0.30 0.01 0.02 0.02 8 6 0.07 0.02 -0.01 0.01 0.01 0.00 0.00 0.00 0.04 9 8 0.14 0.00 0.01 0.02 0.01 -0.00 0.00 0.00 0.00 10 8 0.04 -0.02 0.01 0.01 0.00 -0.00 0.00 0.00 0.09 11 6 0.06 -0.03 0.00 0.02 -0.00 -0.00 0.00 -0.00 -0.10 12 6 0.11 -0.00 -0.00 0.02 -0.01 0.00 0.00 -0.00 -0.00 13 1 0.09 0.06 -0.06 0.02 -0.01 0.01 0.00 0.00 0.57 14 1 0.19 0.01 0.02 0.01 -0.01 -0.00 -0.43 -0.19 -0.22 15 1 0.11 -0.04 0.02 0.03 -0.00 -0.00 0.43 0.19 -0.23 16 1 0.05 -0.03 0.00 0.02 -0.01 -0.00 -0.08 -0.11 -0.18 17 1 0.06 -0.03 -0.00 0.02 -0.01 -0.00 0.08 0.10 -0.19 18 1 0.01 0.07 -0.02 0.01 0.03 0.03 -0.03 -0.05 -0.05 19 1 0.05 0.04 -0.02 0.01 -0.02 0.04 0.03 0.04 -0.05 20 8 -0.11 0.02 -0.00 -0.02 -0.01 -0.00 0.01 0.00 -0.00 21 6 -0.09 0.01 0.04 -0.02 -0.01 -0.00 -0.00 0.00 0.00 22 6 0.07 -0.11 -0.04 0.02 -0.03 -0.03 0.00 -0.01 0.00 23 8 -0.11 0.03 -0.00 -0.05 0.02 -0.01 -0.01 0.00 -0.01 24 1 0.02 -0.33 -0.21 0.01 -0.11 -0.08 -0.00 -0.02 -0.01 25 1 0.32 -0.11 0.03 0.12 -0.02 -0.01 0.02 -0.01 0.01 26 1 -0.19 0.08 -0.03 -0.05 0.01 -0.03 -0.01 0.01 0.00 27 1 -0.12 -0.02 0.21 -0.03 -0.02 0.04 -0.01 -0.00 0.01 28 1 -0.11 -0.05 -0.12 -0.01 -0.01 -0.01 0.00 0.01 0.00 29 1 -0.04 0.10 -0.13 -0.01 0.00 -0.01 -0.00 -0.01 0.00 13 14 15 A A A Frequencies -- 307.2399 330.7499 378.0941 Red. masses -- 4.0869 3.2721 3.4676 Frc consts -- 0.2273 0.2109 0.2921 IR Inten -- 7.6671 4.0665 2.6880 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.13 -0.01 0.00 -0.00 -0.08 -0.06 0.09 -0.01 2 6 -0.02 0.04 -0.01 0.01 0.00 -0.16 -0.06 0.07 -0.01 3 6 0.02 -0.06 0.00 0.01 -0.00 0.07 -0.01 -0.01 0.02 4 6 0.22 0.11 0.00 -0.02 -0.04 0.09 0.07 0.07 -0.02 5 1 0.11 0.37 0.03 -0.01 -0.09 0.26 0.01 0.22 -0.03 6 1 0.39 0.11 -0.01 0.07 -0.02 0.07 0.14 0.09 -0.03 7 1 0.39 0.07 -0.01 -0.16 -0.06 0.06 0.20 0.04 -0.03 8 6 -0.00 0.05 -0.00 -0.00 -0.00 -0.02 -0.07 0.07 -0.00 9 8 0.22 0.00 -0.00 -0.01 -0.00 0.01 -0.18 0.10 0.00 10 8 -0.15 -0.07 0.00 -0.00 -0.00 0.02 -0.06 0.02 0.00 11 6 -0.20 -0.00 0.00 -0.00 0.00 -0.01 0.03 -0.19 0.00 12 6 -0.08 0.11 -0.00 -0.01 0.00 -0.00 0.25 -0.09 -0.00 13 1 -0.11 0.25 0.00 -0.00 -0.00 0.02 0.16 0.22 -0.00 14 1 0.01 0.09 -0.00 -0.03 -0.00 -0.01 0.45 -0.15 0.01 15 1 0.01 0.09 -0.00 0.01 0.01 -0.01 0.45 -0.14 -0.01 16 1 -0.25 0.02 0.01 -0.02 -0.01 -0.02 0.07 -0.19 0.00 17 1 -0.25 0.02 -0.01 0.01 0.02 -0.02 0.07 -0.19 -0.01 18 1 0.01 0.12 -0.01 -0.04 0.04 -0.04 -0.09 0.09 -0.01 19 1 0.01 0.12 -0.00 0.04 -0.05 -0.04 -0.08 0.09 -0.00 20 8 -0.02 -0.08 -0.01 -0.21 0.02 0.08 0.03 -0.05 0.00 21 6 -0.02 -0.09 -0.01 -0.00 -0.01 -0.05 -0.01 -0.05 -0.01 22 6 -0.02 -0.07 0.00 0.02 0.09 -0.02 -0.00 -0.01 0.00 23 8 0.02 -0.09 0.02 0.22 -0.05 0.08 0.04 -0.03 0.03 24 1 -0.01 -0.02 0.01 0.06 0.29 0.00 0.01 0.03 0.01 25 1 -0.06 -0.06 -0.01 -0.13 0.09 -0.07 -0.03 -0.00 -0.02 26 1 -0.02 -0.08 -0.00 0.05 -0.18 -0.08 -0.01 -0.03 -0.01 27 1 -0.02 -0.09 -0.02 0.10 0.12 -0.12 -0.02 -0.06 -0.02 28 1 -0.10 0.03 -0.02 -0.16 -0.28 -0.38 -0.12 0.05 -0.03 29 1 -0.08 0.06 -0.01 0.17 0.27 -0.39 -0.08 0.10 -0.03 16 17 18 A A A Frequencies -- 397.8997 466.1224 560.3020 Red. masses -- 2.5577 3.6153 4.5008 Frc consts -- 0.2386 0.4628 0.8325 IR Inten -- 4.0773 10.7045 12.5088 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.03 -0.13 0.09 0.00 -0.00 -0.17 0.00 2 6 -0.00 -0.01 -0.05 -0.11 0.18 -0.00 -0.11 -0.21 -0.00 3 6 -0.01 0.00 0.16 -0.07 0.01 -0.02 -0.17 0.05 -0.02 4 6 -0.02 0.03 -0.15 -0.01 0.13 0.01 -0.22 0.25 0.02 5 1 -0.01 0.03 -0.40 -0.10 0.34 0.05 -0.30 0.44 0.06 6 1 -0.30 0.26 -0.26 0.15 0.10 0.01 -0.08 0.22 0.02 7 1 0.24 -0.18 -0.29 0.11 0.13 0.03 -0.14 0.27 0.04 8 6 0.01 -0.01 -0.01 0.00 -0.13 0.00 -0.01 0.07 0.00 9 8 0.02 -0.01 0.01 -0.03 -0.13 0.00 0.11 0.05 -0.00 10 8 0.01 0.00 0.01 0.14 -0.01 -0.00 -0.03 0.05 -0.00 11 6 0.01 0.02 -0.00 0.16 0.13 -0.00 -0.02 -0.02 0.00 12 6 -0.02 0.01 -0.00 -0.03 -0.01 0.00 0.01 -0.01 0.00 13 1 -0.01 -0.03 0.01 0.05 -0.32 0.00 -0.01 0.07 -0.00 14 1 -0.05 0.01 -0.00 -0.23 0.04 -0.01 0.06 -0.02 0.00 15 1 -0.04 0.01 -0.00 -0.23 0.04 0.01 0.06 -0.02 -0.00 16 1 -0.00 0.01 -0.01 0.15 0.12 -0.01 0.00 -0.02 0.00 17 1 0.01 0.03 -0.01 0.15 0.12 0.01 0.00 -0.02 -0.00 18 1 -0.01 0.00 -0.03 -0.28 0.11 -0.00 0.15 -0.18 0.01 19 1 0.01 -0.02 -0.03 -0.27 0.10 0.01 0.16 -0.19 -0.00 20 8 0.06 -0.11 0.10 0.03 -0.05 -0.03 0.13 -0.02 -0.04 21 6 -0.02 -0.07 -0.03 -0.01 -0.07 -0.01 0.03 -0.01 -0.00 22 6 0.04 0.04 -0.03 -0.02 -0.05 0.01 0.04 0.02 -0.00 23 8 -0.06 0.12 0.10 0.06 -0.08 0.03 0.14 -0.06 0.04 24 1 0.01 -0.07 -0.06 0.00 0.04 0.03 0.07 0.16 0.04 25 1 0.15 0.12 -0.09 -0.08 -0.04 -0.02 -0.08 0.02 -0.03 26 1 -0.07 -0.07 -0.09 -0.01 -0.04 0.01 -0.01 0.05 -0.00 27 1 -0.05 -0.12 -0.03 -0.02 -0.08 -0.02 -0.02 -0.07 0.01 28 1 -0.16 -0.21 -0.22 -0.14 0.19 0.00 -0.01 -0.20 0.01 29 1 0.15 0.19 -0.23 -0.16 0.16 0.02 -0.03 -0.23 -0.00 19 20 21 A A A Frequencies -- 591.1263 641.6597 660.8621 Red. masses -- 2.1830 4.7042 2.3358 Frc consts -- 0.4494 1.1412 0.6010 IR Inten -- 2.6211 3.3621 2.2375 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.20 0.04 -0.00 0.01 0.00 -0.00 2 6 0.00 0.00 -0.01 0.27 0.14 -0.01 0.01 0.01 -0.01 3 6 -0.00 0.00 0.00 0.05 0.12 -0.00 0.00 0.01 -0.08 4 6 -0.00 0.00 0.00 -0.15 0.16 0.01 -0.01 0.00 -0.01 5 1 -0.00 0.00 0.01 -0.06 -0.05 0.01 -0.01 -0.00 0.02 6 1 0.00 0.00 -0.00 -0.29 0.17 0.02 0.03 -0.02 -0.00 7 1 -0.00 -0.00 -0.00 -0.31 0.19 0.01 -0.05 0.03 -0.00 8 6 0.00 0.00 0.27 0.08 -0.02 0.00 0.00 -0.00 0.01 9 8 -0.00 -0.00 -0.10 -0.12 0.03 0.00 -0.00 0.00 -0.00 10 8 -0.00 -0.00 -0.10 0.01 -0.07 0.00 0.00 -0.00 -0.00 11 6 0.00 0.00 -0.00 -0.08 -0.04 0.00 -0.00 -0.00 -0.00 12 6 0.00 0.00 0.00 -0.04 0.03 0.00 -0.00 0.00 0.00 13 1 0.00 -0.00 -0.01 -0.06 0.09 -0.00 -0.00 0.00 0.00 14 1 0.00 0.02 0.02 -0.01 0.02 0.00 -0.00 0.00 0.00 15 1 -0.00 -0.02 0.02 -0.01 0.02 -0.00 -0.00 0.00 0.00 16 1 0.07 0.07 0.05 -0.10 -0.03 0.00 -0.00 0.00 0.00 17 1 -0.06 -0.06 0.05 -0.10 -0.03 -0.00 -0.00 -0.00 0.00 18 1 -0.29 -0.47 -0.30 0.17 0.04 0.00 -0.01 0.00 -0.00 19 1 0.28 0.46 -0.32 0.17 0.03 0.00 0.02 0.00 -0.00 20 8 0.00 0.00 -0.00 -0.03 -0.04 -0.12 -0.08 -0.08 -0.06 21 6 0.00 0.00 -0.00 -0.05 -0.13 -0.04 0.02 -0.14 0.11 22 6 -0.00 -0.00 -0.00 -0.07 -0.12 0.03 0.12 0.07 0.12 23 8 -0.00 -0.00 -0.00 -0.01 -0.07 0.13 0.00 0.10 -0.09 24 1 -0.00 -0.01 -0.01 -0.07 -0.14 0.01 0.15 0.26 0.52 25 1 0.00 -0.01 0.00 -0.00 -0.03 -0.06 -0.26 0.16 -0.09 26 1 0.01 0.00 0.01 0.01 -0.06 0.06 -0.28 0.06 -0.11 27 1 0.00 0.01 -0.01 -0.04 -0.12 -0.05 -0.11 -0.28 0.49 28 1 0.02 -0.17 -0.13 0.36 0.15 0.01 0.03 0.01 -0.01 29 1 -0.02 0.17 -0.13 0.34 0.12 0.00 -0.00 0.01 -0.01 22 23 24 A A A Frequencies -- 735.9811 767.1321 793.3363 Red. masses -- 5.0025 1.6903 6.0648 Frc consts -- 1.5965 0.5861 2.2490 IR Inten -- 3.8135 2.3558 2.7306 Atom AN X Y Z X Y Z X Y Z 1 6 -0.25 -0.18 0.00 0.00 -0.00 -0.06 -0.05 -0.07 0.02 2 6 0.12 0.07 -0.01 0.00 0.00 -0.13 0.18 0.12 0.02 3 6 0.09 0.09 -0.01 -0.00 0.01 -0.07 0.05 0.06 -0.02 4 6 0.06 -0.03 -0.00 0.00 -0.00 -0.02 -0.09 0.10 -0.00 5 1 0.16 -0.27 -0.01 -0.00 0.01 0.01 -0.10 0.13 0.02 6 1 -0.09 -0.03 0.01 0.04 -0.05 0.01 -0.07 0.09 0.01 7 1 -0.10 -0.01 -0.01 -0.03 0.05 0.02 -0.12 0.15 0.03 8 6 -0.15 0.03 0.01 0.00 0.00 0.12 -0.04 -0.01 -0.03 9 8 0.18 -0.04 -0.00 -0.00 0.00 -0.03 0.05 -0.03 0.01 10 8 -0.08 0.22 -0.00 0.00 -0.00 -0.03 -0.03 0.12 0.00 11 6 0.04 0.02 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.00 12 6 0.05 -0.06 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.00 13 1 0.03 0.05 -0.00 -0.00 0.00 0.01 -0.03 0.11 -0.01 14 1 0.14 -0.08 0.01 -0.02 0.03 0.02 0.10 -0.06 -0.00 15 1 0.14 -0.08 -0.01 0.02 -0.03 0.02 0.09 -0.03 -0.02 16 1 0.13 0.00 0.00 0.01 0.05 0.03 0.05 -0.04 -0.01 17 1 0.13 -0.00 -0.00 -0.01 -0.05 0.03 0.05 0.00 -0.01 18 1 -0.37 -0.10 0.04 -0.23 0.30 0.14 -0.11 -0.10 -0.02 19 1 -0.34 -0.14 -0.02 0.23 -0.29 0.15 -0.21 0.04 -0.05 20 8 -0.04 0.00 -0.15 -0.01 -0.02 0.09 0.01 -0.07 0.36 21 6 -0.02 -0.07 -0.03 -0.01 -0.03 -0.00 -0.03 -0.05 0.02 22 6 -0.03 -0.05 0.04 0.01 0.03 -0.02 -0.03 -0.06 -0.05 23 8 -0.01 0.01 0.15 -0.00 0.02 0.06 -0.01 -0.06 -0.33 24 1 -0.04 -0.11 0.02 0.00 -0.01 -0.07 -0.01 0.01 -0.05 25 1 0.06 0.06 -0.06 0.08 0.07 -0.05 -0.17 -0.26 0.15 26 1 0.01 0.02 0.07 -0.01 -0.09 -0.05 -0.04 -0.27 -0.12 27 1 -0.03 -0.07 -0.01 -0.00 -0.02 -0.06 -0.00 -0.01 -0.10 28 1 0.29 0.06 0.01 0.07 0.48 0.23 0.32 0.01 -0.05 29 1 0.27 -0.00 0.02 -0.05 -0.47 0.24 0.29 0.18 -0.04 25 26 27 A A A Frequencies -- 813.2428 862.2324 877.0802 Red. masses -- 1.0991 2.1893 2.5622 Frc consts -- 0.4283 0.9590 1.1613 IR Inten -- 1.4193 50.4014 9.5453 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.08 0.05 -0.00 0.00 2 6 0.00 0.00 0.01 0.01 0.00 -0.00 -0.03 0.04 -0.00 3 6 0.00 -0.00 0.01 0.01 -0.02 0.22 -0.04 -0.03 -0.01 4 6 -0.00 0.00 0.00 -0.01 0.01 0.08 -0.00 -0.03 -0.00 5 1 -0.00 0.00 -0.00 0.02 -0.02 -0.14 -0.07 0.13 0.01 6 1 -0.01 0.01 -0.00 -0.29 0.30 -0.06 0.12 -0.05 -0.01 7 1 0.01 -0.01 -0.00 0.19 -0.24 -0.10 0.11 -0.04 0.01 8 6 -0.00 -0.00 -0.01 -0.00 -0.00 0.10 0.06 -0.07 -0.00 9 8 0.00 -0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.08 0.00 10 8 -0.00 0.00 0.03 -0.00 0.01 -0.02 0.14 0.17 -0.00 11 6 -0.00 -0.00 -0.07 -0.00 -0.00 0.00 -0.12 -0.12 0.00 12 6 -0.00 -0.00 -0.04 -0.00 -0.00 0.00 -0.14 0.01 0.00 13 1 0.00 0.00 0.18 -0.01 0.02 -0.01 -0.32 0.68 -0.00 14 1 -0.20 0.38 0.18 0.03 -0.03 -0.01 0.28 -0.05 0.04 15 1 0.20 -0.38 0.19 0.00 0.02 -0.01 0.28 -0.05 -0.04 16 1 -0.09 0.44 0.22 0.02 -0.02 -0.01 0.13 -0.15 0.01 17 1 0.10 -0.44 0.23 -0.01 0.01 -0.01 0.13 -0.15 -0.01 18 1 0.02 0.01 0.00 -0.13 0.28 0.12 0.00 -0.01 -0.01 19 1 -0.02 -0.01 0.00 0.11 -0.26 0.12 -0.00 0.00 0.00 20 8 0.00 0.00 -0.00 -0.01 0.05 -0.08 -0.00 0.00 -0.02 21 6 0.00 0.00 -0.00 0.02 0.03 -0.03 0.01 0.02 0.00 22 6 -0.00 -0.00 0.00 0.01 -0.05 -0.02 0.01 0.02 -0.00 23 8 0.00 -0.00 -0.01 0.00 -0.06 -0.11 -0.00 0.01 0.02 24 1 -0.00 0.00 0.01 0.02 0.07 0.21 0.01 0.01 -0.00 25 1 -0.01 -0.01 0.01 -0.26 -0.13 0.01 0.02 0.03 -0.02 26 1 0.00 0.01 0.00 -0.07 0.20 -0.04 0.00 0.02 0.00 27 1 0.00 0.00 0.01 -0.01 0.02 0.20 0.01 0.02 0.01 28 1 -0.01 -0.02 -0.01 -0.25 0.14 0.07 -0.06 0.04 -0.00 29 1 0.01 0.02 -0.01 0.24 -0.13 0.07 -0.08 0.05 0.00 28 29 30 A A A Frequencies -- 902.2404 939.6015 948.8160 Red. masses -- 1.8931 1.9789 3.7799 Frc consts -- 0.9080 1.0293 2.0049 IR Inten -- 13.6366 1.1563 8.1933 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 -0.04 -0.12 -0.01 -0.18 -0.12 -0.00 2 6 -0.01 -0.00 0.01 0.08 0.11 0.00 -0.08 -0.00 0.01 3 6 0.01 -0.01 -0.00 -0.11 -0.03 0.01 0.07 0.09 0.01 4 6 -0.01 0.01 0.02 -0.05 -0.12 0.00 0.08 0.05 0.00 5 1 -0.01 0.02 -0.05 -0.32 0.50 0.01 0.27 -0.40 -0.01 6 1 -0.08 0.10 -0.03 0.37 -0.09 -0.06 -0.23 0.04 0.04 7 1 0.05 -0.06 -0.04 0.44 -0.18 0.03 -0.25 0.07 -0.03 8 6 0.00 -0.00 0.03 0.04 0.04 0.01 0.12 0.08 0.00 9 8 -0.00 -0.00 -0.01 0.01 0.09 -0.00 0.00 0.18 -0.00 10 8 0.00 0.00 -0.01 0.02 -0.06 -0.00 0.16 -0.15 -0.00 11 6 -0.00 -0.00 -0.00 -0.00 -0.02 0.00 0.01 -0.12 0.00 12 6 -0.00 0.00 0.00 -0.00 0.03 -0.00 -0.11 0.11 0.00 13 1 -0.00 0.01 -0.00 0.02 -0.06 -0.00 -0.16 0.27 -0.00 14 1 0.01 -0.01 -0.00 -0.07 0.04 -0.01 -0.05 0.11 0.01 15 1 0.00 0.00 -0.00 -0.07 0.04 0.01 -0.05 0.11 -0.02 16 1 0.01 -0.00 -0.00 -0.04 -0.01 -0.00 0.06 -0.13 -0.00 17 1 -0.00 -0.00 -0.00 -0.04 -0.01 0.00 0.06 -0.13 0.00 18 1 -0.03 0.09 0.04 -0.09 -0.07 0.03 -0.32 -0.06 0.02 19 1 0.03 -0.09 0.04 -0.08 -0.10 -0.01 -0.32 -0.08 -0.01 20 8 -0.03 -0.11 -0.08 -0.01 -0.00 -0.02 0.01 0.02 0.02 21 6 -0.06 0.02 0.09 0.01 0.03 0.02 -0.02 -0.06 -0.00 22 6 -0.04 0.03 0.12 0.00 0.01 -0.01 -0.03 -0.04 0.00 23 8 0.07 0.08 -0.08 -0.01 0.01 0.01 0.02 0.00 -0.03 24 1 -0.03 -0.08 -0.35 0.00 0.02 -0.01 -0.02 -0.03 0.00 25 1 0.34 -0.14 0.44 0.01 0.01 -0.01 -0.04 -0.03 -0.03 26 1 0.28 -0.22 0.36 0.02 0.03 0.02 0.01 -0.05 0.04 27 1 0.05 0.11 -0.38 0.02 0.04 0.02 -0.01 -0.05 -0.01 28 1 -0.11 -0.00 -0.00 0.22 0.07 -0.01 -0.10 -0.02 -0.01 29 1 0.07 -0.01 -0.01 0.26 0.07 0.01 -0.07 -0.00 0.00 31 32 33 A A A Frequencies -- 951.4518 1014.9138 1034.8713 Red. masses -- 2.4491 1.6392 3.1605 Frc consts -- 1.3062 0.9948 1.9943 IR Inten -- 13.9028 6.1823 57.7183 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.01 -0.01 -0.11 -0.05 0.11 -0.02 2 6 -0.00 -0.00 0.00 -0.01 0.01 0.12 0.11 -0.09 0.02 3 6 -0.01 -0.02 0.01 -0.01 0.02 0.02 0.03 -0.07 -0.00 4 6 0.00 -0.00 0.01 0.01 -0.01 -0.12 -0.06 0.02 -0.02 5 1 -0.00 0.00 -0.01 -0.01 -0.01 0.21 -0.11 0.13 0.05 6 1 -0.02 0.02 -0.01 0.32 -0.39 0.08 0.06 -0.05 0.01 7 1 0.03 -0.03 -0.01 -0.24 0.33 0.14 -0.05 0.10 0.04 8 6 -0.01 -0.00 0.01 0.00 -0.00 0.09 -0.07 0.01 0.02 9 8 -0.00 -0.01 -0.00 -0.00 -0.00 -0.02 0.00 -0.02 -0.00 10 8 -0.01 0.01 -0.00 0.00 0.01 -0.01 -0.11 -0.05 -0.00 11 6 -0.00 0.01 -0.00 -0.01 0.01 -0.00 0.27 -0.07 -0.00 12 6 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.14 0.11 0.00 13 1 0.01 -0.02 -0.00 0.01 -0.03 -0.00 -0.21 0.42 -0.00 14 1 0.00 -0.01 -0.00 0.00 -0.02 -0.01 0.04 0.14 0.05 15 1 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.03 0.15 -0.05 16 1 -0.00 0.01 0.00 -0.01 0.01 0.00 0.39 -0.17 -0.03 17 1 -0.00 0.01 -0.00 -0.03 0.01 -0.00 0.39 -0.17 0.03 18 1 0.03 0.02 0.00 0.08 0.24 0.09 -0.04 0.16 0.01 19 1 0.03 -0.01 0.01 -0.01 -0.27 0.10 -0.08 0.07 0.02 20 8 0.01 0.06 -0.00 0.03 0.02 0.00 -0.01 -0.04 -0.01 21 6 0.03 -0.12 0.22 -0.02 -0.03 -0.02 0.03 0.05 0.03 22 6 -0.11 -0.04 -0.20 -0.01 -0.02 0.01 0.02 0.05 -0.04 23 8 0.05 0.06 -0.02 -0.01 0.01 -0.00 -0.03 -0.03 0.02 24 1 -0.08 0.06 -0.22 -0.01 -0.04 0.03 0.01 0.03 -0.04 25 1 -0.10 0.22 -0.52 -0.00 -0.00 -0.00 0.03 0.05 -0.03 26 1 0.26 0.02 0.60 -0.00 -0.04 -0.01 0.01 0.06 0.01 27 1 0.11 -0.02 0.20 0.00 0.00 -0.02 0.02 0.03 0.05 28 1 -0.02 -0.01 -0.00 -0.32 -0.20 -0.07 0.09 -0.14 -0.01 29 1 0.01 0.00 -0.00 0.30 0.21 -0.08 0.18 -0.05 -0.02 34 35 36 A A A Frequencies -- 1054.4096 1057.9339 1087.4124 Red. masses -- 4.2590 4.8024 3.7418 Frc consts -- 2.7898 3.1668 2.6068 IR Inten -- 40.3747 16.7173 96.4569 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.03 -0.04 -0.06 0.03 0.03 0.13 -0.21 -0.01 2 6 0.08 -0.04 0.04 0.07 -0.03 -0.01 -0.13 0.22 0.01 3 6 0.08 -0.11 -0.06 0.03 -0.08 0.11 -0.02 0.07 -0.00 4 6 -0.04 0.08 -0.02 -0.03 0.04 -0.02 0.08 0.03 0.00 5 1 -0.00 -0.02 0.03 -0.03 0.02 0.08 0.20 -0.26 -0.02 6 1 -0.10 0.03 0.02 -0.01 -0.04 0.03 -0.13 0.03 0.02 7 1 -0.23 0.17 0.02 -0.11 0.13 0.05 -0.12 0.01 -0.03 8 6 0.06 0.00 0.04 0.03 0.00 -0.02 -0.01 -0.00 0.01 9 8 -0.00 0.03 -0.01 -0.00 0.02 0.00 0.01 -0.01 -0.00 10 8 0.09 0.02 -0.01 0.05 0.01 0.00 -0.11 0.01 -0.00 11 6 -0.14 0.02 -0.00 -0.08 0.01 0.00 0.09 -0.03 -0.00 12 6 0.06 -0.05 0.00 0.03 -0.03 -0.00 -0.02 0.04 0.00 13 1 0.09 -0.17 -0.00 0.05 -0.09 0.00 -0.01 0.02 -0.00 14 1 -0.01 -0.07 -0.02 -0.01 -0.04 -0.01 -0.04 0.06 0.01 15 1 -0.02 -0.06 0.02 -0.01 -0.04 0.01 -0.04 0.06 -0.01 16 1 -0.19 0.08 0.02 -0.11 0.04 0.01 0.09 -0.05 -0.01 17 1 -0.20 0.07 -0.02 -0.11 0.04 -0.01 0.08 -0.05 0.01 18 1 -0.27 0.16 0.04 -0.24 0.02 -0.01 0.36 -0.21 0.01 19 1 -0.37 -0.01 0.03 -0.20 0.12 -0.02 0.32 -0.26 0.01 20 8 -0.07 -0.22 -0.01 0.02 0.10 -0.06 -0.03 -0.11 -0.01 21 6 0.16 0.26 0.10 -0.08 -0.17 0.06 0.06 0.06 0.08 22 6 -0.02 0.04 -0.11 0.18 0.33 -0.04 0.03 0.12 -0.07 23 8 -0.04 -0.05 0.06 -0.15 -0.21 -0.03 -0.07 -0.13 -0.00 24 1 -0.03 0.05 -0.05 0.12 0.12 -0.28 -0.00 0.02 -0.14 25 1 -0.04 0.05 -0.13 0.34 0.21 0.13 0.09 0.08 -0.01 26 1 -0.02 0.37 -0.04 0.12 -0.33 0.19 0.01 0.07 0.03 27 1 -0.01 0.02 0.25 0.12 0.07 -0.15 0.01 -0.02 0.09 28 1 -0.07 -0.13 -0.04 0.03 0.02 0.02 -0.23 0.21 -0.01 29 1 0.04 0.05 -0.03 0.04 -0.09 0.04 -0.18 0.27 -0.01 37 38 39 A A A Frequencies -- 1125.3652 1135.2137 1151.8377 Red. masses -- 1.9286 2.1923 1.7987 Frc consts -- 1.4391 1.6646 1.4060 IR Inten -- 13.5575 19.3648 23.4685 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.12 -0.01 -0.01 0.01 -0.02 0.04 0.02 2 6 -0.00 0.03 -0.09 -0.01 0.00 -0.01 -0.01 -0.03 -0.01 3 6 0.03 -0.05 0.15 -0.03 0.04 0.02 -0.03 0.08 0.03 4 6 -0.01 0.02 -0.11 0.02 -0.01 -0.01 0.01 -0.02 -0.01 5 1 -0.03 0.02 0.21 0.03 -0.04 0.02 0.00 -0.01 0.02 6 1 0.19 -0.29 0.07 0.03 -0.05 0.01 0.08 -0.06 0.00 7 1 -0.22 0.31 0.12 -0.01 0.02 0.01 0.05 -0.00 0.02 8 6 0.00 -0.00 -0.11 0.02 0.01 -0.01 -0.03 0.01 -0.02 9 8 0.00 0.00 0.02 -0.00 0.05 0.00 0.00 -0.01 0.00 10 8 -0.01 0.01 0.01 -0.01 -0.10 0.00 0.03 -0.00 0.00 11 6 0.00 -0.02 0.01 0.03 0.22 -0.00 -0.02 -0.02 0.00 12 6 0.01 0.02 -0.00 -0.08 -0.17 0.00 0.01 0.01 -0.00 13 1 0.02 -0.04 0.01 -0.22 0.43 -0.00 0.02 -0.03 0.00 14 1 -0.04 0.04 -0.00 0.47 -0.22 0.07 -0.03 0.01 -0.01 15 1 -0.04 0.01 0.01 0.47 -0.23 -0.08 -0.03 0.01 0.01 16 1 -0.01 -0.03 -0.00 0.01 0.21 -0.02 0.01 -0.02 0.00 17 1 0.01 -0.01 -0.00 0.02 0.21 0.01 0.01 -0.01 -0.00 18 1 -0.34 -0.20 -0.06 -0.03 -0.04 -0.01 -0.00 -0.00 -0.01 19 1 0.32 0.16 -0.07 0.07 0.01 -0.01 0.15 0.04 -0.00 20 8 -0.01 -0.03 -0.02 -0.00 -0.02 -0.00 -0.03 0.01 0.01 21 6 -0.00 0.03 -0.00 0.01 0.01 0.01 0.14 -0.07 -0.03 22 6 -0.00 -0.04 -0.01 -0.00 0.01 -0.01 -0.12 0.09 0.03 23 8 0.01 0.05 -0.02 -0.00 -0.01 -0.01 0.03 -0.03 -0.04 24 1 0.01 0.03 0.07 -0.01 -0.01 -0.01 -0.22 -0.34 -0.22 25 1 -0.12 -0.14 0.08 -0.00 -0.01 0.02 0.36 0.06 0.20 26 1 0.07 0.11 0.13 0.01 0.03 0.02 -0.13 0.41 -0.07 27 1 0.01 0.05 0.03 -0.00 -0.01 0.02 -0.17 -0.46 0.18 28 1 -0.23 0.27 0.07 0.02 0.03 0.01 0.06 -0.01 0.02 29 1 0.10 -0.22 0.09 0.08 -0.03 0.00 0.17 -0.07 -0.00 40 41 42 A A A Frequencies -- 1154.3855 1178.2173 1192.7315 Red. masses -- 2.8998 1.5461 3.5386 Frc consts -- 2.2768 1.2646 2.9660 IR Inten -- 145.6070 2.8743 339.0044 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.11 0.02 0.00 -0.00 -0.00 0.05 0.00 0.01 2 6 0.01 -0.07 -0.01 0.00 -0.00 0.01 0.00 -0.07 0.01 3 6 -0.21 0.22 0.03 0.00 -0.00 -0.01 -0.10 0.12 -0.01 4 6 0.10 -0.04 -0.01 -0.00 -0.00 0.00 0.03 -0.03 0.01 5 1 0.22 -0.31 -0.00 -0.00 0.00 -0.01 0.07 -0.11 -0.02 6 1 0.05 -0.13 0.04 -0.00 0.01 -0.00 0.04 -0.04 0.01 7 1 0.03 -0.07 -0.04 0.00 -0.01 -0.00 0.07 -0.07 -0.03 8 6 -0.07 0.02 -0.02 0.00 -0.00 0.01 0.33 -0.12 -0.02 9 8 -0.00 -0.03 0.00 -0.00 0.00 -0.00 -0.04 0.01 0.00 10 8 0.07 0.00 0.00 -0.00 0.00 -0.05 -0.19 0.10 0.00 11 6 -0.04 -0.03 0.00 0.00 0.00 0.17 0.07 -0.01 -0.00 12 6 0.01 0.02 -0.00 -0.00 -0.00 -0.12 0.00 0.01 0.00 13 1 0.03 -0.06 0.00 0.00 0.00 0.25 0.01 -0.03 -0.00 14 1 -0.07 0.03 -0.01 -0.15 0.36 0.11 -0.00 0.02 0.01 15 1 -0.07 0.02 0.02 0.15 -0.36 0.11 -0.01 0.03 -0.01 16 1 0.02 -0.04 0.00 -0.37 -0.36 -0.14 -0.17 0.03 -0.01 17 1 0.03 -0.03 -0.01 0.37 0.35 -0.15 -0.18 0.02 0.01 18 1 0.07 0.04 -0.02 -0.02 0.00 0.00 -0.66 0.08 -0.01 19 1 0.26 0.09 0.00 0.01 -0.00 0.00 -0.45 0.09 0.00 20 8 0.02 -0.10 -0.02 0.00 0.00 0.00 0.01 -0.01 -0.00 21 6 -0.04 0.07 0.06 -0.00 -0.00 0.00 0.01 -0.01 0.01 22 6 0.07 -0.01 -0.05 0.00 0.00 0.00 -0.01 0.00 0.00 23 8 -0.02 -0.05 -0.00 -0.00 -0.00 0.00 0.02 -0.01 -0.01 24 1 0.10 0.18 0.05 -0.00 -0.00 0.00 -0.03 -0.06 -0.00 25 1 -0.22 -0.07 -0.06 0.00 0.01 -0.01 0.02 0.02 -0.01 26 1 0.08 -0.18 0.07 -0.00 -0.01 -0.01 -0.02 -0.02 -0.03 27 1 0.08 0.21 -0.04 0.00 0.00 -0.00 -0.01 -0.03 0.01 28 1 0.34 -0.04 0.05 -0.01 -0.01 -0.00 -0.14 -0.03 0.02 29 1 0.48 -0.12 -0.03 0.00 0.01 -0.00 0.03 -0.04 -0.02 43 44 45 A A A Frequencies -- 1210.5104 1231.8354 1246.3514 Red. masses -- 1.2722 1.2588 1.4249 Frc consts -- 1.0984 1.1254 1.3041 IR Inten -- 12.5574 12.7680 60.3939 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.03 -0.00 -0.00 0.00 -0.00 0.01 0.00 2 6 0.00 0.00 0.07 0.01 0.01 -0.04 -0.03 -0.03 -0.03 3 6 0.03 -0.01 -0.09 -0.04 -0.04 0.05 0.08 0.09 0.05 4 6 -0.01 -0.00 0.04 0.02 0.01 -0.02 -0.04 -0.03 -0.01 5 1 -0.03 0.05 -0.09 0.04 -0.05 0.05 -0.09 0.11 0.04 6 1 -0.04 0.11 -0.03 -0.02 -0.06 0.03 0.13 -0.01 -0.03 7 1 0.05 -0.09 -0.03 -0.07 0.05 0.00 0.09 0.04 0.06 8 6 -0.02 0.01 -0.07 0.00 -0.00 0.02 0.00 -0.00 0.02 9 8 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 8 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 -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 -0.01 -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 1 0.02 0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 17 1 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 18 1 -0.43 0.03 0.00 0.19 -0.04 -0.00 0.17 -0.03 -0.01 19 1 0.48 -0.04 -0.01 -0.20 0.04 -0.01 -0.14 0.03 0.01 20 8 0.02 0.01 0.00 0.03 -0.01 -0.03 -0.01 -0.04 0.01 21 6 -0.02 0.01 0.02 -0.01 0.00 0.04 -0.06 0.05 -0.02 22 6 -0.02 0.01 0.02 -0.08 0.03 -0.00 0.02 -0.00 0.04 23 8 0.00 -0.02 -0.00 0.04 0.01 -0.01 0.01 -0.04 -0.04 24 1 -0.07 -0.17 0.08 -0.16 -0.28 0.05 -0.10 -0.39 0.40 25 1 0.13 0.23 -0.20 0.13 0.06 0.02 0.19 0.43 -0.43 26 1 -0.08 -0.23 -0.20 -0.17 -0.40 -0.40 0.13 0.11 0.24 27 1 0.08 0.15 0.06 0.25 0.38 0.41 -0.02 0.09 -0.14 28 1 -0.37 -0.05 -0.01 0.14 0.06 0.01 0.01 0.04 0.02 29 1 0.30 0.06 -0.02 -0.07 -0.05 0.02 -0.11 -0.06 0.00 46 47 48 A A A Frequencies -- 1272.4311 1296.3132 1322.7755 Red. masses -- 2.2759 1.1005 1.1271 Frc consts -- 2.1711 1.0896 1.1620 IR Inten -- 63.3552 0.9106 7.2054 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.02 0.00 -0.06 2 6 -0.05 -0.06 -0.01 -0.00 -0.00 0.00 -0.02 0.00 0.05 3 6 0.20 0.21 0.01 0.00 0.00 0.00 0.02 0.00 0.04 4 6 -0.08 -0.07 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 5 1 -0.20 0.25 0.00 -0.00 0.00 0.00 -0.01 0.00 0.07 6 1 0.26 0.05 -0.10 0.00 -0.00 0.00 -0.00 -0.02 0.00 7 1 0.27 0.01 0.11 0.00 0.00 0.00 0.02 0.03 0.02 8 6 -0.01 0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 -0.03 9 8 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 8 0.01 -0.00 -0.00 0.00 0.00 0.03 -0.00 0.00 0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 0.02 0.00 -0.00 -0.00 12 6 0.00 0.00 0.00 -0.00 -0.00 -0.08 -0.00 -0.00 0.00 13 1 0.00 -0.00 0.00 0.00 0.00 0.11 -0.00 0.00 -0.00 14 1 -0.00 0.00 -0.00 -0.08 0.21 0.05 0.00 -0.00 0.00 15 1 -0.00 0.00 0.00 0.09 -0.21 0.05 -0.00 0.00 -0.00 16 1 0.00 -0.00 -0.00 0.63 -0.18 0.00 -0.03 0.01 0.00 17 1 0.00 -0.00 0.00 -0.63 0.18 0.01 -0.02 0.00 -0.00 18 1 0.04 -0.01 -0.01 0.00 0.00 0.00 -0.32 0.15 0.01 19 1 -0.02 0.01 0.01 -0.00 -0.00 0.00 0.42 -0.17 0.02 20 8 -0.01 -0.02 -0.02 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 21 6 0.02 -0.02 0.05 -0.00 -0.00 -0.00 -0.02 -0.01 -0.02 22 6 -0.02 -0.00 -0.06 -0.00 0.00 -0.00 -0.00 0.02 -0.02 23 8 -0.04 -0.01 0.03 0.00 0.00 -0.00 0.01 0.00 -0.00 24 1 0.04 0.20 -0.25 -0.00 -0.00 0.00 -0.04 -0.10 0.11 25 1 -0.21 -0.33 0.25 -0.00 -0.00 0.00 -0.01 -0.08 0.09 26 1 -0.09 -0.27 -0.22 0.00 0.00 0.00 0.05 0.05 0.10 27 1 0.11 0.09 0.23 0.00 0.00 0.00 0.06 0.10 0.12 28 1 -0.23 -0.00 0.02 0.01 -0.00 -0.00 0.55 -0.20 -0.03 29 1 -0.20 -0.04 -0.00 -0.01 0.00 -0.00 -0.44 0.19 -0.03 49 50 51 A A A Frequencies -- 1329.8547 1374.2989 1381.2193 Red. masses -- 1.8274 1.3322 1.3121 Frc consts -- 1.9041 1.4825 1.4748 IR Inten -- 205.5173 3.2103 3.0916 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.04 0.01 -0.01 0.00 0.01 0.02 -0.00 0.01 2 6 -0.11 0.03 -0.01 0.01 0.00 0.00 -0.01 -0.00 0.00 3 6 0.09 -0.05 -0.01 -0.00 -0.01 -0.07 -0.00 0.01 -0.03 4 6 -0.01 0.01 0.00 0.00 0.00 0.02 0.01 -0.01 0.01 5 1 -0.03 0.05 -0.01 0.01 0.00 -0.11 -0.01 0.05 -0.03 6 1 -0.03 0.06 -0.02 0.02 0.04 -0.01 -0.04 0.04 -0.02 7 1 -0.03 0.04 0.03 -0.03 -0.05 -0.03 -0.05 0.00 0.00 8 6 0.14 -0.05 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 9 8 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 10 8 -0.03 0.04 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 11 6 0.03 -0.02 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 12 6 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 13 1 -0.01 0.02 0.00 -0.00 0.01 0.00 0.01 -0.02 0.00 14 1 0.00 0.02 0.02 -0.00 0.00 0.00 0.00 -0.01 -0.01 15 1 0.00 0.02 -0.02 -0.00 0.00 -0.00 0.00 -0.01 0.01 16 1 -0.20 0.05 0.01 -0.02 0.00 0.00 0.04 -0.01 -0.00 17 1 -0.20 0.05 -0.01 -0.02 0.01 -0.00 0.04 -0.01 0.00 18 1 0.50 -0.13 -0.04 0.10 -0.04 -0.01 -0.03 0.00 0.00 19 1 0.38 -0.07 0.04 -0.05 0.02 -0.00 -0.07 0.03 -0.01 20 8 -0.00 0.00 0.00 0.00 -0.01 0.02 0.00 -0.03 0.03 21 6 0.00 -0.00 -0.00 -0.04 -0.03 -0.03 -0.03 -0.03 -0.13 22 6 -0.00 -0.01 0.01 0.02 0.07 -0.11 -0.01 -0.00 0.07 23 8 -0.01 0.00 0.00 0.02 0.01 0.03 -0.01 -0.01 -0.01 24 1 0.02 0.07 -0.07 -0.13 -0.38 0.52 0.08 0.25 -0.30 25 1 0.00 0.01 -0.02 -0.07 -0.36 0.40 0.09 0.11 -0.03 26 1 -0.02 -0.01 -0.03 0.15 0.10 0.28 0.19 0.27 0.32 27 1 0.02 0.02 0.01 0.05 0.09 0.15 0.24 0.37 0.60 28 1 0.32 -0.02 0.01 -0.19 0.03 -0.00 -0.04 0.02 0.01 29 1 0.53 -0.09 -0.01 0.16 -0.03 0.00 0.10 -0.01 -0.01 52 53 54 A A A Frequencies -- 1396.8411 1408.9521 1414.0109 Red. masses -- 1.3328 1.3439 1.5228 Frc consts -- 1.5322 1.5719 1.7939 IR Inten -- 0.9367 12.3178 25.6251 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 -0.04 0.00 -0.00 -0.12 0.00 0.00 2 6 -0.08 0.01 0.00 0.05 -0.00 -0.00 0.13 0.00 -0.00 3 6 0.03 -0.02 -0.00 -0.04 0.03 0.00 -0.04 0.01 0.00 4 6 -0.01 0.01 0.00 0.10 -0.11 -0.01 -0.03 0.04 0.00 5 1 0.00 -0.02 -0.01 -0.16 0.47 0.05 0.07 -0.18 -0.01 6 1 0.02 0.01 -0.00 -0.41 0.33 -0.20 0.15 -0.17 0.10 7 1 0.02 0.01 0.00 -0.40 0.30 0.24 0.16 -0.15 -0.12 8 6 0.04 -0.00 -0.00 0.03 -0.00 -0.00 0.06 -0.01 -0.00 9 8 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 10 8 -0.03 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 11 6 -0.10 0.06 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 12 6 -0.01 0.07 -0.00 -0.01 0.02 -0.00 -0.04 0.06 -0.00 13 1 0.11 -0.33 0.00 0.03 -0.11 0.00 0.07 -0.33 0.00 14 1 0.14 -0.19 -0.13 0.06 -0.05 -0.03 0.22 -0.16 -0.09 15 1 0.14 -0.19 0.13 0.06 -0.05 0.03 0.22 -0.16 0.09 16 1 0.49 -0.19 -0.06 0.06 -0.03 -0.01 0.04 -0.04 -0.01 17 1 0.49 -0.19 0.06 0.06 -0.03 0.01 0.04 -0.04 0.01 18 1 -0.10 -0.02 -0.02 0.10 -0.00 0.01 0.31 -0.03 0.02 19 1 -0.10 -0.01 0.03 0.10 -0.01 -0.01 0.31 -0.03 -0.02 20 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 21 6 0.00 0.00 0.01 0.00 0.00 0.01 -0.00 -0.00 -0.01 22 6 0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 23 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 24 1 -0.01 -0.03 0.04 -0.00 0.00 0.03 0.01 0.02 -0.06 25 1 -0.01 -0.03 0.02 0.02 -0.01 0.01 -0.00 0.03 -0.03 26 1 -0.01 -0.03 -0.02 -0.01 -0.01 -0.01 0.02 0.03 0.03 27 1 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.02 0.02 0.05 28 1 0.22 -0.01 0.02 -0.12 -0.02 -0.03 -0.38 -0.01 -0.07 29 1 0.24 -0.01 -0.03 -0.15 -0.01 0.03 -0.39 -0.01 0.07 55 56 57 A A A Frequencies -- 1426.8873 1469.0935 1479.1634 Red. masses -- 1.4545 1.0801 1.0876 Frc consts -- 1.7448 1.3735 1.4021 IR Inten -- 3.2090 9.8327 14.2353 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.00 0.00 -0.07 0.00 -0.02 -0.04 -0.00 2 6 0.05 0.00 -0.00 -0.02 0.04 -0.00 -0.01 -0.07 -0.00 3 6 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.01 0.01 0.01 4 6 -0.00 0.01 0.00 -0.01 -0.00 -0.00 0.02 0.01 0.01 5 1 0.01 -0.02 -0.00 0.03 -0.08 0.01 -0.07 0.21 -0.08 6 1 0.02 -0.03 0.02 0.04 0.08 -0.06 -0.06 -0.21 0.14 7 1 0.02 -0.03 -0.02 0.06 0.07 0.07 -0.19 -0.19 -0.19 8 6 0.07 -0.01 -0.00 0.01 0.01 0.00 0.01 0.00 -0.00 9 8 -0.01 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 10 8 -0.03 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 11 6 -0.08 0.07 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 12 6 0.10 -0.09 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 1 -0.06 0.46 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 14 1 -0.39 0.18 0.07 -0.01 -0.01 -0.01 -0.01 -0.00 -0.00 15 1 -0.39 0.18 -0.07 -0.01 -0.01 0.01 -0.01 -0.00 0.00 16 1 0.34 -0.13 -0.06 0.01 0.01 0.00 0.01 -0.01 -0.01 17 1 0.35 -0.13 0.06 0.01 0.01 -0.00 0.01 -0.01 0.01 18 1 0.14 -0.04 -0.01 0.08 0.48 0.38 0.07 0.24 0.20 19 1 0.14 -0.04 0.01 0.06 0.47 -0.40 0.07 0.24 -0.21 20 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 21 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 23 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 24 1 0.00 0.00 -0.01 -0.00 -0.01 0.00 0.00 0.02 0.01 25 1 -0.00 0.01 -0.01 -0.01 -0.00 0.00 0.02 -0.00 0.00 26 1 0.00 0.01 0.01 -0.03 0.04 -0.01 -0.02 0.01 -0.01 27 1 0.00 0.00 0.01 0.03 0.03 -0.03 0.01 0.01 -0.03 28 1 -0.13 -0.02 -0.03 0.02 -0.24 -0.19 0.04 0.40 0.33 29 1 -0.14 -0.01 0.04 0.03 -0.24 0.19 0.01 0.40 -0.34 58 59 60 A A A Frequencies -- 1487.0299 1487.3040 1492.2741 Red. masses -- 1.0501 1.0386 1.0714 Frc consts -- 1.3681 1.3537 1.4057 IR Inten -- 4.1237 7.3430 3.8452 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 -0.01 -0.01 -0.00 2 6 0.00 -0.01 0.00 0.00 -0.00 0.00 0.02 -0.03 0.00 3 6 0.00 -0.00 -0.03 0.00 -0.00 -0.00 -0.03 -0.03 -0.00 4 6 -0.00 0.01 -0.05 -0.00 0.00 -0.00 -0.04 -0.02 0.00 5 1 -0.01 -0.06 0.68 -0.00 -0.00 0.01 0.13 -0.36 -0.08 6 1 -0.48 -0.04 0.04 -0.01 -0.00 0.00 0.26 0.42 -0.28 7 1 0.50 0.03 0.07 0.01 0.00 0.00 0.18 0.36 0.34 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 9 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 10 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 11 6 -0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.00 0.00 -0.00 12 6 0.00 -0.00 0.00 -0.00 -0.00 -0.05 0.00 -0.00 0.00 13 1 -0.00 0.00 -0.01 0.00 0.00 0.71 0.00 -0.00 -0.00 14 1 -0.01 -0.00 -0.00 0.49 -0.04 0.04 0.00 0.00 0.00 15 1 0.00 -0.00 0.00 -0.49 0.04 0.05 0.00 0.00 -0.00 16 1 0.00 -0.00 -0.00 -0.01 0.04 0.00 0.00 -0.01 -0.01 17 1 0.00 -0.00 0.00 0.01 -0.04 0.00 0.00 -0.01 0.01 18 1 0.02 0.02 0.02 0.00 0.00 0.00 0.03 0.03 0.03 19 1 -0.00 0.04 -0.03 -0.00 -0.00 -0.00 0.03 0.03 -0.03 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 22 6 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.01 0.01 0.01 23 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.01 -0.00 24 1 0.00 0.03 0.07 -0.00 -0.00 0.00 -0.01 -0.06 -0.05 25 1 0.06 -0.02 0.03 0.00 -0.00 0.00 -0.08 0.00 -0.02 26 1 0.03 -0.02 0.02 0.00 -0.00 0.00 -0.02 0.04 -0.00 27 1 -0.01 -0.01 0.04 -0.00 -0.00 0.00 0.02 0.03 -0.02 28 1 -0.05 0.09 0.06 -0.00 0.00 0.00 -0.00 0.26 0.20 29 1 0.06 0.07 -0.07 0.00 0.00 -0.00 -0.01 0.26 -0.21 61 62 63 A A A Frequencies -- 1498.7268 1517.6015 1518.3307 Red. masses -- 1.0475 1.0877 1.0839 Frc consts -- 1.3862 1.4759 1.4722 IR Inten -- 3.2780 3.0063 6.6646 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 -0.01 -0.00 0.00 2 6 -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 0.01 0.00 -0.00 -0.00 4 6 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 5 1 -0.00 0.00 0.00 0.03 -0.07 -0.08 0.00 -0.00 0.00 6 1 -0.00 -0.00 0.00 0.11 0.05 -0.04 0.00 0.00 -0.00 7 1 -0.00 -0.00 -0.00 -0.01 0.04 0.04 0.00 0.00 0.00 8 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 0.00 -0.00 9 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 8 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 0.00 11 6 -0.02 0.03 -0.00 -0.00 0.00 -0.00 -0.04 -0.06 0.00 12 6 -0.03 -0.04 0.00 0.00 -0.00 -0.00 -0.01 -0.02 0.00 13 1 0.06 -0.29 0.00 0.00 0.00 0.00 0.03 -0.17 0.00 14 1 0.22 0.41 0.34 0.00 0.00 0.00 0.11 0.23 0.19 15 1 0.21 0.41 -0.35 -0.00 0.00 -0.00 0.10 0.23 -0.19 16 1 -0.06 -0.27 -0.21 -0.00 -0.00 -0.00 0.26 0.42 0.37 17 1 -0.05 -0.27 0.21 0.00 -0.00 0.00 0.26 0.41 -0.38 18 1 -0.00 0.01 0.01 0.01 0.02 0.02 0.01 -0.00 0.00 19 1 -0.00 0.01 -0.01 0.01 0.02 -0.02 0.01 -0.00 -0.00 20 8 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 21 6 -0.00 -0.00 0.00 -0.00 0.04 -0.02 0.00 -0.00 0.00 22 6 -0.00 -0.00 -0.00 -0.05 -0.03 -0.04 -0.00 -0.00 -0.00 23 8 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 24 1 0.00 0.00 0.00 0.08 0.47 0.37 0.00 0.00 0.00 25 1 0.00 -0.00 0.00 0.58 0.02 0.10 0.00 -0.00 0.00 26 1 -0.00 0.00 -0.00 0.19 -0.29 0.04 -0.00 0.00 -0.00 27 1 0.00 0.00 -0.00 -0.20 -0.22 0.20 0.00 0.00 -0.00 28 1 0.00 -0.01 -0.01 0.01 0.01 0.01 -0.00 0.01 0.01 29 1 0.00 -0.01 0.01 -0.02 0.01 -0.00 -0.00 0.01 -0.01 64 65 66 A A A Frequencies -- 1527.4299 1775.8644 3001.7977 Red. masses -- 1.0991 11.4931 1.0731 Frc consts -- 1.5108 21.3554 5.6970 IR Inten -- 0.2359 232.7668 42.6114 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.04 -0.04 0.00 0.00 0.00 0.00 2 6 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 3 6 0.00 0.01 -0.00 0.00 -0.01 -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 1 0.01 -0.02 -0.00 0.01 -0.01 -0.00 -0.04 -0.02 -0.00 6 1 0.02 0.01 -0.01 0.00 0.01 -0.00 0.00 0.01 0.02 7 1 0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.01 -0.02 8 6 -0.00 0.00 -0.00 0.24 0.74 -0.01 0.00 -0.00 -0.00 9 8 0.00 0.00 0.00 -0.12 -0.48 0.00 -0.00 -0.00 0.00 10 8 0.00 -0.00 0.00 -0.02 -0.04 0.00 -0.00 0.00 -0.00 11 6 0.00 -0.00 -0.00 0.03 0.02 -0.00 0.00 -0.00 -0.00 12 6 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 13 1 -0.00 0.00 0.00 -0.02 0.06 -0.00 0.00 0.00 -0.00 14 1 -0.00 -0.00 -0.00 0.02 -0.03 -0.01 -0.00 -0.00 0.00 15 1 -0.00 -0.00 0.00 0.02 -0.03 0.01 -0.00 -0.00 -0.00 16 1 -0.00 0.00 0.00 -0.12 0.04 -0.04 0.00 0.00 -0.00 17 1 -0.00 0.00 -0.00 -0.12 0.04 0.04 0.00 0.00 0.00 18 1 -0.01 -0.04 -0.03 -0.16 -0.12 -0.09 -0.00 -0.00 0.00 19 1 -0.01 -0.04 0.03 -0.16 -0.11 0.09 -0.00 -0.00 -0.01 20 8 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 21 6 0.00 -0.06 0.04 -0.00 0.00 -0.00 0.03 -0.03 0.01 22 6 -0.03 -0.02 -0.03 0.00 -0.00 -0.00 -0.06 0.01 -0.01 23 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 24 1 0.05 0.28 0.22 -0.00 -0.00 -0.00 0.79 -0.21 0.03 25 1 0.34 -0.02 0.08 -0.00 -0.00 -0.00 -0.04 0.11 0.08 26 1 -0.36 0.46 -0.12 0.00 -0.00 0.00 0.06 0.02 -0.04 27 1 0.33 0.37 -0.35 -0.00 -0.00 0.00 -0.43 0.32 -0.01 28 1 -0.02 -0.00 -0.00 0.04 0.02 -0.01 -0.00 0.00 0.00 29 1 -0.01 0.00 0.00 0.04 0.02 0.01 -0.00 0.00 0.00 67 68 69 A A A Frequencies -- 3011.4960 3035.0239 3040.7100 Red. masses -- 1.0643 1.0349 1.0357 Frc consts -- 5.6870 5.6164 5.6418 IR Inten -- 63.4461 18.8232 11.5323 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 0.01 -0.00 2 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 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 -0.03 0.04 0.00 5 1 -0.03 -0.01 -0.00 0.00 0.00 0.00 0.49 0.23 0.02 6 1 0.00 0.01 0.02 -0.00 -0.00 -0.00 -0.06 -0.27 -0.48 7 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.08 -0.37 0.45 8 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 11 6 -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 -0.03 0.04 -0.00 0.00 -0.00 0.00 13 1 0.00 0.00 0.00 0.58 0.16 -0.00 -0.00 -0.00 0.00 14 1 0.00 0.00 -0.00 -0.10 -0.30 0.47 0.00 0.00 -0.00 15 1 0.00 0.00 0.00 -0.11 -0.31 -0.46 0.00 0.00 0.00 16 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 17 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 -0.01 0.00 0.00 -0.00 -0.01 -0.05 0.07 19 1 0.00 0.01 0.02 0.00 0.00 0.00 -0.01 -0.04 -0.05 20 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 21 6 -0.03 0.05 -0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 22 6 -0.04 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 23 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 24 1 0.49 -0.13 0.02 -0.00 0.00 -0.00 0.05 -0.01 0.00 25 1 -0.04 0.14 0.11 -0.00 0.00 0.00 -0.00 0.01 0.01 26 1 -0.23 -0.09 0.17 0.00 0.00 -0.00 -0.01 -0.01 0.01 27 1 0.63 -0.47 0.02 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 0.01 0.09 -0.13 29 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.08 0.11 70 71 72 A A A Frequencies -- 3047.3938 3050.5993 3059.2420 Red. masses -- 1.0592 1.0578 1.0595 Frc consts -- 5.7952 5.8000 5.8422 IR Inten -- 3.9153 13.4487 22.0912 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.01 0.00 0.01 -0.00 0.00 0.02 -0.00 2 6 -0.00 -0.02 0.00 -0.00 -0.01 0.00 0.01 0.06 -0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 4 6 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 5 1 -0.09 -0.04 -0.00 -0.02 -0.01 -0.00 0.11 0.05 0.01 6 1 0.01 0.05 0.09 0.00 0.01 0.02 -0.01 -0.04 -0.06 7 1 0.01 0.06 -0.08 0.00 0.01 -0.01 -0.01 -0.05 0.06 8 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 9 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 11 6 -0.00 -0.01 0.00 0.01 0.06 -0.00 0.00 0.00 -0.00 12 6 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 13 1 -0.02 -0.01 0.00 0.11 0.04 -0.00 0.01 0.00 -0.00 14 1 -0.00 -0.01 0.01 0.01 0.03 -0.05 0.00 0.00 -0.00 15 1 -0.00 -0.01 -0.01 0.01 0.03 0.05 0.00 0.00 0.00 16 1 0.02 0.07 -0.11 -0.10 -0.37 0.57 -0.01 -0.02 0.03 17 1 0.02 0.07 0.11 -0.11 -0.38 -0.56 -0.01 -0.02 -0.03 18 1 -0.06 -0.39 0.57 -0.01 -0.07 0.10 -0.02 -0.16 0.23 19 1 -0.05 -0.34 -0.47 -0.01 -0.06 -0.08 -0.02 -0.14 -0.19 20 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 21 6 -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 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 24 1 -0.01 0.00 0.00 -0.00 0.00 0.00 0.01 -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 -0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.01 27 1 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 28 1 0.02 0.14 -0.20 0.01 0.05 -0.07 -0.06 -0.37 0.54 29 1 0.02 0.12 0.17 0.01 0.05 0.06 -0.07 -0.36 -0.51 73 74 75 A A A Frequencies -- 3076.3005 3079.4365 3082.8111 Red. masses -- 1.1000 1.0967 1.1068 Frc consts -- 6.1336 6.1272 6.1976 IR Inten -- 0.0529 43.1024 1.4950 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.05 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 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 5 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.02 0.04 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 7 1 -0.00 -0.02 0.03 -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 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 10 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 11 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.08 12 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.05 13 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 14 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.07 0.21 -0.31 15 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.08 -0.22 -0.31 16 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.09 -0.33 0.48 17 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.09 0.34 0.47 18 1 -0.05 -0.33 0.44 0.00 -0.00 0.00 0.00 0.00 -0.00 19 1 0.07 0.40 0.52 -0.00 -0.01 -0.02 -0.00 -0.00 -0.01 20 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 21 6 -0.00 -0.00 0.00 -0.07 -0.01 0.05 0.00 0.00 -0.00 22 6 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.00 23 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 24 1 -0.00 0.00 -0.00 0.07 -0.02 0.00 0.00 -0.00 0.00 25 1 -0.00 0.01 0.00 -0.04 0.15 0.12 0.00 -0.00 -0.00 26 1 0.02 0.01 -0.01 0.68 0.33 -0.56 -0.00 -0.00 0.00 27 1 -0.00 0.00 0.00 0.19 -0.16 0.02 0.00 -0.00 -0.00 28 1 0.04 0.20 -0.27 -0.00 -0.01 0.01 -0.00 -0.00 0.00 29 1 -0.04 -0.22 -0.29 0.00 0.01 0.01 0.00 -0.00 -0.00 76 77 78 A A A Frequencies -- 3097.9102 3099.1129 3102.6738 Red. masses -- 1.1034 1.1005 1.0971 Frc consts -- 6.2389 6.2275 6.2225 IR Inten -- 5.1539 25.5214 28.4340 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.05 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 6 -0.00 -0.00 -0.08 -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 0.03 0.00 0.00 0.00 -0.01 -0.01 -0.00 5 1 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.07 0.03 0.00 6 1 -0.02 -0.11 -0.18 -0.00 -0.00 -0.00 0.00 0.02 0.04 7 1 0.02 0.12 -0.14 0.00 0.00 -0.00 0.00 0.03 -0.03 8 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 12 6 0.00 0.00 0.00 -0.07 -0.05 0.00 -0.00 -0.00 0.00 13 1 -0.01 -0.00 0.00 0.76 0.20 -0.01 0.01 0.00 0.00 14 1 0.00 0.00 -0.00 0.06 0.22 -0.35 0.00 0.00 -0.00 15 1 -0.00 -0.01 -0.01 0.06 0.23 0.35 0.00 0.00 0.00 16 1 -0.00 0.00 -0.00 0.01 0.06 -0.09 0.00 0.00 -0.00 17 1 0.00 -0.00 -0.00 0.02 0.06 0.09 0.00 0.00 0.00 18 1 -0.03 -0.20 0.26 0.00 0.00 -0.00 0.00 0.00 -0.01 19 1 0.03 0.23 0.29 0.00 0.00 0.01 -0.00 -0.00 -0.00 20 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 21 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 -0.00 -0.01 22 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.03 -0.06 -0.05 23 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 24 1 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.20 0.05 -0.02 25 1 -0.00 0.01 0.01 0.00 -0.01 -0.00 -0.18 0.72 0.60 26 1 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.10 -0.05 0.08 27 1 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.09 0.07 -0.01 28 1 -0.05 -0.33 0.45 -0.00 -0.00 0.00 0.00 0.01 -0.01 29 1 0.07 0.36 0.47 0.00 0.00 0.01 0.00 -0.00 0.00 79 80 81 A A A Frequencies -- 3110.5888 3111.8468 3113.5458 Red. masses -- 1.1057 1.1027 1.1026 Frc consts -- 6.3033 6.2913 6.2977 IR Inten -- 36.5727 25.1731 20.5720 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 -0.01 2 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 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 -0.07 -0.06 0.00 -0.00 -0.00 -0.09 5 1 0.00 0.00 0.00 0.74 0.32 0.04 0.07 0.03 -0.01 6 1 -0.00 -0.01 -0.01 0.02 0.15 0.28 0.07 0.37 0.62 7 1 0.00 0.01 -0.01 0.04 0.29 -0.36 -0.08 -0.40 0.46 8 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 9 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 10 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 11 6 -0.00 -0.00 -0.05 0.00 0.00 0.00 -0.00 -0.00 -0.00 12 6 -0.00 -0.00 -0.08 0.00 -0.00 0.00 -0.00 -0.00 -0.00 13 1 -0.00 -0.00 -0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 14 1 -0.10 -0.33 0.48 0.00 0.00 -0.00 -0.00 -0.01 0.01 15 1 0.11 0.34 0.47 -0.00 -0.00 -0.00 0.00 0.01 0.01 16 1 -0.05 -0.22 0.31 0.00 0.00 -0.00 -0.00 -0.00 0.01 17 1 0.06 0.22 0.31 -0.00 -0.00 -0.00 0.00 0.00 0.01 18 1 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.04 0.05 19 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.04 0.05 20 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 21 6 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 -0.01 0.01 0.00 0.00 0.00 0.00 23 8 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.00 0.00 -0.00 0.05 -0.01 0.00 -0.00 0.00 -0.00 25 1 -0.00 0.00 0.00 0.02 -0.07 -0.06 0.00 -0.01 -0.00 26 1 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.00 0.00 -0.00 27 1 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 28 1 -0.00 -0.00 0.00 0.00 0.02 -0.03 -0.02 -0.11 0.15 29 1 0.00 0.00 0.00 0.00 0.01 0.01 0.02 0.12 0.16 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 8 and mass 15.99491 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 Molecular mass: 188.10486 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1043.762052 5491.318962 6055.497722 X 0.999923 -0.012440 0.000168 Y 0.012440 0.999921 0.001830 Z -0.000191 -0.001828 0.999998 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08298 0.01577 0.01430 Rotational constants (GHZ): 1.72907 0.32865 0.29803 Zero-point vibrational energy 648564.6 (Joules/Mol) 155.01065 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.88 64.65 79.56 97.03 129.85 (Kelvin) 152.51 208.83 258.42 313.03 320.64 327.58 373.23 442.05 475.88 543.99 572.49 670.65 806.15 850.50 923.21 950.83 1058.91 1103.73 1141.43 1170.07 1240.56 1261.92 1298.12 1351.88 1365.13 1368.93 1460.23 1488.95 1517.06 1522.13 1564.54 1619.15 1633.32 1657.24 1660.90 1695.19 1716.07 1741.65 1772.34 1793.22 1830.74 1865.11 1903.18 1913.36 1977.31 1987.27 2009.74 2027.17 2034.45 2052.97 2113.70 2128.19 2139.50 2139.90 2147.05 2156.33 2183.49 2184.54 2197.63 2555.07 4318.92 4332.87 4366.72 4374.90 4384.52 4389.13 4401.57 4426.11 4430.62 4435.48 4457.20 4458.93 4464.06 4475.44 4477.25 4479.70 Zero-point correction= 0.247025 (Hartree/Particle) Thermal correction to Energy= 0.261413 Thermal correction to Enthalpy= 0.262357 Thermal correction to Gibbs Free Energy= 0.203529 Sum of electronic and zero-point Energies= -653.456645 Sum of electronic and thermal Energies= -653.442258 Sum of electronic and thermal Enthalpies= -653.441313 Sum of electronic and thermal Free Energies= -653.500142 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 164.039 51.521 123.815 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.601 Rotational 0.889 2.981 31.918 Vibrational 162.262 45.559 50.296 Vibration 1 0.593 1.986 6.923 Vibration 2 0.595 1.979 5.029 Vibration 3 0.596 1.975 4.618 Vibration 4 0.598 1.970 4.227 Vibration 5 0.602 1.956 3.655 Vibration 6 0.605 1.944 3.341 Vibration 7 0.617 1.908 2.735 Vibration 8 0.629 1.867 2.332 Vibration 9 0.646 1.814 1.979 Vibration 10 0.649 1.806 1.936 Vibration 11 0.651 1.799 1.897 Vibration 12 0.668 1.747 1.666 Vibration 13 0.697 1.660 1.377 Vibration 14 0.713 1.614 1.256 Vibration 15 0.748 1.517 1.047 Vibration 16 0.764 1.475 0.970 Vibration 17 0.823 1.325 0.748 Vibration 18 0.916 1.117 0.523 Vibration 19 0.949 1.051 0.465 Q Log10(Q) Ln(Q) Total Bot 0.241760D-93 -93.616616 -215.560225 Total V=0 0.101622D+21 20.006988 46.067792 Vib (Bot) 0.113050-107 -107.946730 -248.556531 Vib (Bot) 1 0.119777D+02 1.078372 2.483044 Vib (Bot) 2 0.460305D+01 0.663046 1.526719 Vib (Bot) 3 0.373636D+01 0.572448 1.318111 Vib (Bot) 4 0.305922D+01 0.485611 1.118160 Vib (Bot) 5 0.227800D+01 0.357554 0.823298 Vib (Bot) 6 0.193382D+01 0.286416 0.659496 Vib (Bot) 7 0.139897D+01 0.145809 0.335738 Vib (Bot) 8 0.111840D+01 0.048598 0.111900 Vib (Bot) 9 0.910071D+00 -0.040925 -0.094233 Vib (Bot) 10 0.886525D+00 -0.052309 -0.120446 Vib (Bot) 11 0.865940D+00 -0.062512 -0.143940 Vib (Bot) 12 0.748973D+00 -0.125534 -0.289052 Vib (Bot) 13 0.616438D+00 -0.210110 -0.483797 Vib (Bot) 14 0.564656D+00 -0.248216 -0.571539 Vib (Bot) 15 0.478838D+00 -0.319811 -0.736393 Vib (Bot) 16 0.448630D+00 -0.348112 -0.801557 Vib (Bot) 17 0.363046D+00 -0.440038 -1.013226 Vib (Bot) 18 0.277308D+00 -0.557037 -1.282625 Vib (Bot) 19 0.254904D+00 -0.593623 -1.366867 Vib (V=0) 0.475198D+06 5.676874 13.071486 Vib (V=0) 1 0.124881D+02 1.096496 2.524776 Vib (V=0) 2 0.513012D+01 0.710128 1.635130 Vib (V=0) 3 0.426966D+01 0.630393 1.451535 Vib (V=0) 4 0.359981D+01 0.556280 1.280881 Vib (V=0) 5 0.283223D+01 0.452128 1.041064 Vib (V=0) 6 0.249741D+01 0.397490 0.915255 Vib (V=0) 7 0.198564D+01 0.297900 0.685941 Vib (V=0) 8 0.172508D+01 0.236809 0.545273 Vib (V=0) 9 0.153838D+01 0.187063 0.430729 Vib (V=0) 10 0.151781D+01 0.181216 0.417265 Vib (V=0) 11 0.149993D+01 0.176070 0.405416 Vib (V=0) 12 0.140053D+01 0.146293 0.336853 Vib (V=0) 13 0.129372D+01 0.111841 0.257524 Vib (V=0) 14 0.125421D+01 0.098371 0.226508 Vib (V=0) 15 0.119230D+01 0.076387 0.175888 Vib (V=0) 16 0.117177D+01 0.068841 0.158512 Vib (V=0) 17 0.111790D+01 0.048404 0.111453 Vib (V=0) 18 0.107175D+01 0.030094 0.069294 Vib (V=0) 19 0.106123D+01 0.025808 0.059426 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.101404D+09 8.006054 18.434620 Rotational 0.210892D+07 6.324060 14.561685 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000674 -0.000006045 -0.000000960 2 6 -0.000001840 0.000003132 0.000000657 3 6 -0.000000873 0.000000431 0.000003326 4 6 0.000000298 -0.000001681 0.000000510 5 1 -0.000000005 -0.000000364 0.000000855 6 1 0.000000079 0.000000106 -0.000000086 7 1 0.000000392 0.000000163 0.000000358 8 6 0.000001307 -0.000000154 0.000000674 9 8 -0.000000470 0.000002084 -0.000000545 10 8 -0.000000572 -0.000002956 0.000000072 11 6 0.000000241 0.000001103 -0.000000080 12 6 -0.000000313 0.000000104 -0.000000154 13 1 -0.000000006 -0.000000057 -0.000000183 14 1 -0.000000141 0.000000109 0.000000156 15 1 0.000000122 0.000000129 -0.000000027 16 1 0.000000156 -0.000000326 -0.000000262 17 1 -0.000000311 -0.000000331 0.000000081 18 1 -0.000000867 0.000002268 0.000001127 19 1 0.000001194 0.000002633 -0.000000406 20 8 -0.000004663 -0.000004302 -0.000004671 21 6 0.000000075 0.000002036 0.000000531 22 6 0.000002000 -0.000002979 0.000001083 23 8 0.000000622 0.000004908 -0.000001253 24 1 0.000000660 0.000000720 -0.000001095 25 1 0.000000978 0.000000734 -0.000000742 26 1 0.000001778 -0.000001092 0.000000780 27 1 0.000000772 0.000001174 0.000000744 28 1 -0.000000010 -0.000000636 -0.000000215 29 1 0.000000070 -0.000000910 -0.000000276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006045 RMS 0.000001595 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002510 RMS 0.000000854 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 --- 0.00044 0.00160 0.00185 0.00232 0.00238 Eigenvalues --- 0.00271 0.00355 0.00673 0.02044 0.03346 Eigenvalues --- 0.03643 0.03769 0.04104 0.04165 0.04316 Eigenvalues --- 0.04340 0.04422 0.04486 0.04491 0.04509 Eigenvalues --- 0.04666 0.04964 0.05115 0.05645 0.06105 Eigenvalues --- 0.07141 0.07673 0.08881 0.09047 0.09166 Eigenvalues --- 0.09422 0.09433 0.09910 0.10404 0.11113 Eigenvalues --- 0.11764 0.11960 0.12387 0.12415 0.13400 Eigenvalues --- 0.13545 0.14651 0.15569 0.16515 0.18647 Eigenvalues --- 0.19947 0.20496 0.21429 0.21858 0.23078 Eigenvalues --- 0.23529 0.24426 0.24714 0.26313 0.26579 Eigenvalues --- 0.27333 0.29730 0.30303 0.31138 0.31472 Eigenvalues --- 0.32199 0.32682 0.32996 0.33028 0.33271 Eigenvalues --- 0.33465 0.33494 0.33566 0.33598 0.33703 Eigenvalues --- 0.33794 0.34025 0.34121 0.34291 0.34363 Eigenvalues --- 0.34502 0.34751 0.36049 0.36841 0.43457 Eigenvalues --- 0.85008 Angle between quadratic step and forces= 64.33 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00186586 RMS(Int)= 0.00000158 Iteration 2 RMS(Cart)= 0.00000237 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 2.87818 0.00000 0.00000 0.00000 0.00000 2.87819 R2 2.85514 0.00000 0.00000 -0.00000 -0.00000 2.85513 R3 2.06581 0.00000 0.00000 0.00004 0.00004 2.06585 R4 2.06488 -0.00000 0.00000 -0.00005 -0.00005 2.06483 R5 2.88516 0.00000 0.00000 -0.00000 -0.00000 2.88516 R6 2.06357 0.00000 0.00000 0.00002 0.00002 2.06358 R7 2.06307 -0.00000 0.00000 -0.00002 -0.00002 2.06305 R8 2.88176 0.00000 0.00000 0.00002 0.00002 2.88178 R9 2.72282 -0.00000 0.00000 -0.00002 -0.00002 2.72280 R10 2.69997 -0.00000 0.00000 -0.00002 -0.00002 2.69995 R11 2.06131 0.00000 0.00000 0.00000 0.00000 2.06131 R12 2.06168 0.00000 0.00000 -0.00000 -0.00000 2.06168 R13 2.06210 -0.00000 0.00000 0.00000 0.00000 2.06210 R14 2.28059 0.00000 0.00000 0.00000 0.00000 2.28060 R15 2.55184 0.00000 0.00000 0.00000 0.00000 2.55184 R16 2.73545 0.00000 0.00000 -0.00000 -0.00000 2.73545 R17 2.85927 0.00000 0.00000 0.00000 0.00000 2.85927 R18 2.06232 0.00000 0.00000 -0.00000 -0.00000 2.06232 R19 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R20 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R21 2.06267 -0.00000 0.00000 0.00000 0.00000 2.06267 R22 2.06267 0.00000 0.00000 -0.00000 -0.00000 2.06267 R23 2.69725 0.00000 0.00000 0.00001 0.00001 2.69727 R24 2.87943 0.00000 0.00000 0.00005 0.00005 2.87947 R25 2.06208 0.00000 0.00000 0.00001 0.00001 2.06209 R26 2.07021 -0.00000 0.00000 -0.00001 -0.00001 2.07020 R27 2.69040 0.00000 0.00000 -0.00001 -0.00001 2.69039 R28 2.07147 -0.00000 0.00000 -0.00000 -0.00000 2.07147 R29 2.05895 0.00000 0.00000 -0.00000 -0.00000 2.05895 A1 1.97069 0.00000 0.00000 -0.00000 -0.00000 1.97069 A2 1.93392 -0.00000 0.00000 -0.00017 -0.00017 1.93376 A3 1.93734 -0.00000 0.00000 0.00015 0.00015 1.93749 A4 1.88034 -0.00000 0.00000 -0.00019 -0.00019 1.88015 A5 1.88256 0.00000 0.00000 0.00021 0.00021 1.88277 A6 1.85402 0.00000 0.00000 -0.00001 -0.00001 1.85401 A7 1.98406 -0.00000 0.00000 -0.00002 -0.00002 1.98405 A8 1.92110 -0.00000 0.00000 0.00003 0.00003 1.92112 A9 1.91840 0.00000 0.00000 -0.00002 -0.00002 1.91838 A10 1.88897 -0.00000 0.00000 -0.00004 -0.00004 1.88894 A11 1.88842 0.00000 0.00000 0.00004 0.00004 1.88846 A12 1.85830 0.00000 0.00000 0.00000 0.00000 1.85830 A13 1.95202 -0.00000 0.00000 -0.00000 -0.00000 1.95202 A14 1.93149 -0.00000 0.00000 -0.00006 -0.00006 1.93143 A15 1.89909 0.00000 0.00000 0.00002 0.00002 1.89911 A16 1.89556 0.00000 0.00000 0.00006 0.00006 1.89562 A17 1.93668 0.00000 0.00000 0.00001 0.00001 1.93669 A18 1.84628 -0.00000 0.00000 -0.00003 -0.00003 1.84626 A19 1.92614 0.00000 0.00000 0.00003 0.00003 1.92617 A20 1.92105 -0.00000 0.00000 -0.00002 -0.00002 1.92103 A21 1.92561 0.00000 0.00000 0.00001 0.00001 1.92562 A22 1.88975 -0.00000 0.00000 -0.00001 -0.00001 1.88975 A23 1.89927 -0.00000 0.00000 -0.00002 -0.00002 1.89925 A24 1.90137 -0.00000 0.00000 0.00000 0.00000 1.90137 A25 2.19584 0.00000 0.00000 0.00000 0.00000 2.19585 A26 1.93479 0.00000 0.00000 0.00000 0.00000 1.93479 A27 2.15255 -0.00000 0.00000 -0.00001 -0.00001 2.15255 A28 2.02813 0.00000 0.00000 0.00000 0.00000 2.02813 A29 1.87941 0.00000 0.00000 0.00000 0.00000 1.87941 A30 1.89551 -0.00000 0.00000 -0.00001 -0.00001 1.89551 A31 1.89556 0.00000 0.00000 0.00001 0.00001 1.89557 A32 1.95577 -0.00000 0.00000 -0.00001 -0.00001 1.95576 A33 1.95575 -0.00000 0.00000 0.00000 0.00000 1.95575 A34 1.88036 0.00000 0.00000 -0.00000 -0.00000 1.88035 A35 1.91389 0.00000 0.00000 0.00000 0.00000 1.91390 A36 1.93839 -0.00000 0.00000 0.00000 0.00000 1.93840 A37 1.93839 -0.00000 0.00000 -0.00000 -0.00000 1.93839 A38 1.88975 -0.00000 0.00000 0.00000 0.00000 1.88975 A39 1.88975 -0.00000 0.00000 -0.00000 -0.00000 1.88975 A40 1.89230 0.00000 0.00000 -0.00000 -0.00000 1.89230 A41 1.90522 0.00000 0.00000 0.00004 0.00004 1.90526 A42 1.80481 -0.00000 0.00000 0.00006 0.00006 1.80487 A43 1.90098 0.00000 0.00000 0.00005 0.00005 1.90103 A44 1.92224 -0.00000 0.00000 -0.00006 -0.00006 1.92218 A45 1.98074 -0.00000 0.00000 -0.00006 -0.00006 1.98068 A46 1.94644 0.00000 0.00000 0.00003 0.00003 1.94647 A47 1.90590 0.00000 0.00000 -0.00001 -0.00001 1.90589 A48 1.78911 -0.00000 0.00000 0.00003 0.00003 1.78914 A49 1.95014 0.00000 0.00000 0.00000 0.00000 1.95014 A50 1.98856 -0.00000 0.00000 -0.00003 -0.00003 1.98853 A51 1.93735 0.00000 0.00000 0.00001 0.00001 1.93736 A52 1.88961 0.00000 0.00000 0.00001 0.00001 1.88961 A53 1.90583 -0.00000 0.00000 -0.00001 -0.00001 1.90582 A54 1.87099 0.00000 0.00000 -0.00002 -0.00002 1.87097 D1 -3.13522 0.00000 0.00000 0.00061 0.00061 -3.13461 D2 1.02574 0.00000 0.00000 0.00065 0.00065 1.02639 D3 -1.01572 0.00000 0.00000 0.00064 0.00064 -1.01507 D4 -1.02414 -0.00000 0.00000 0.00025 0.00025 -1.02389 D5 3.13683 -0.00000 0.00000 0.00029 0.00029 3.13712 D6 1.09537 -0.00000 0.00000 0.00028 0.00028 1.09565 D7 1.03153 -0.00000 0.00000 0.00023 0.00023 1.03176 D8 -1.09070 -0.00000 0.00000 0.00027 0.00027 -1.09043 D9 -3.13215 -0.00000 0.00000 0.00026 0.00026 -3.13189 D10 0.00232 0.00000 0.00000 0.00317 0.00317 0.00549 D11 -3.13928 0.00000 0.00000 0.00293 0.00293 -3.13635 D12 -2.13897 0.00000 0.00000 0.00351 0.00351 -2.13546 D13 1.00263 0.00000 0.00000 0.00327 0.00327 1.00590 D14 2.14952 0.00000 0.00000 0.00351 0.00351 2.15302 D15 -0.99208 0.00000 0.00000 0.00327 0.00327 -0.98881 D16 3.09125 0.00000 0.00000 0.00002 0.00002 3.09127 D17 0.97524 -0.00000 0.00000 -0.00001 -0.00001 0.97523 D18 -1.04627 0.00000 0.00000 0.00005 0.00005 -1.04622 D19 -1.05194 0.00000 0.00000 0.00002 0.00002 -1.05192 D20 3.11524 -0.00000 0.00000 -0.00001 -0.00001 3.11523 D21 1.09373 0.00000 0.00000 0.00005 0.00005 1.09378 D22 0.95511 0.00000 0.00000 0.00002 0.00002 0.95513 D23 -1.16090 -0.00000 0.00000 -0.00001 -0.00001 -1.16091 D24 3.10078 0.00000 0.00000 0.00005 0.00005 3.10083 D25 3.08207 0.00000 0.00000 0.00001 0.00001 3.08208 D26 -1.11632 0.00000 0.00000 0.00001 0.00001 -1.11631 D27 0.98254 0.00000 0.00000 0.00001 0.00001 0.98255 D28 -1.06446 0.00000 0.00000 -0.00003 -0.00003 -1.06448 D29 1.02033 0.00000 0.00000 -0.00003 -0.00003 1.02031 D30 3.11920 0.00000 0.00000 -0.00003 -0.00003 3.11917 D31 0.95789 -0.00000 0.00000 -0.00002 -0.00002 0.95787 D32 3.04268 -0.00000 0.00000 -0.00002 -0.00002 3.04266 D33 -1.14164 -0.00000 0.00000 -0.00002 -0.00002 -1.14166 D34 -2.11524 -0.00000 0.00000 -0.00072 -0.00072 -2.11596 D35 2.01888 -0.00000 0.00000 -0.00072 -0.00072 2.01816 D36 -0.06111 -0.00000 0.00000 -0.00075 -0.00075 -0.06186 D37 2.50470 0.00000 0.00000 0.00040 0.00040 2.50510 D38 -1.62363 0.00000 0.00000 0.00042 0.00042 -1.62321 D39 0.42899 0.00000 0.00000 0.00048 0.00048 0.42947 D40 3.14156 0.00000 0.00000 0.00053 0.00053 -3.14109 D41 -0.00003 0.00000 0.00000 0.00030 0.00030 0.00027 D42 -3.14156 -0.00000 0.00000 -0.00018 -0.00018 3.14144 D43 -1.02015 -0.00000 0.00000 -0.00019 -0.00019 -1.02034 D44 1.02022 -0.00000 0.00000 -0.00019 -0.00019 1.02003 D45 3.14158 -0.00000 0.00000 -0.00002 -0.00002 3.14156 D46 -1.05369 -0.00000 0.00000 -0.00002 -0.00002 -1.05371 D47 1.05365 -0.00000 0.00000 -0.00002 -0.00002 1.05363 D48 1.05814 -0.00000 0.00000 -0.00001 -0.00001 1.05813 D49 -3.13712 -0.00000 0.00000 -0.00001 -0.00001 -3.13714 D50 -1.02979 -0.00000 0.00000 -0.00001 -0.00001 -1.02980 D51 -1.05813 0.00000 0.00000 -0.00001 -0.00001 -1.05814 D52 1.02979 0.00000 0.00000 -0.00001 -0.00001 1.02979 D53 3.13713 0.00000 0.00000 -0.00001 -0.00001 3.13712 D54 -0.29815 0.00000 0.00000 0.00072 0.00072 -0.29743 D55 -2.40975 0.00000 0.00000 0.00073 0.00073 -2.40902 D56 1.78372 0.00000 0.00000 0.00075 0.00075 1.78447 D57 0.54473 -0.00000 0.00000 -0.00042 -0.00042 0.54431 D58 -1.53089 -0.00000 0.00000 -0.00044 -0.00044 -1.53133 D59 2.58200 -0.00000 0.00000 -0.00040 -0.00040 2.58160 D60 2.60142 -0.00000 0.00000 -0.00034 -0.00034 2.60108 D61 0.52581 0.00000 0.00000 -0.00037 -0.00037 0.52544 D62 -1.64449 0.00000 0.00000 -0.00033 -0.00033 -1.64482 D63 -1.52039 -0.00000 0.00000 -0.00039 -0.00039 -1.52078 D64 2.68718 -0.00000 0.00000 -0.00042 -0.00042 2.68676 D65 0.51688 -0.00000 0.00000 -0.00038 -0.00038 0.51650 D66 -0.60138 -0.00000 0.00000 -0.00004 -0.00004 -0.60142 D67 1.48319 -0.00000 0.00000 -0.00001 -0.00001 1.48318 D68 -2.70836 0.00000 0.00000 -0.00002 -0.00002 -2.70838 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.009510 0.001800 NO RMS Displacement 0.001866 0.001200 NO Predicted change in Energy=-1.929721D-08 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5231 -DE/DX = 0.0 ! ! R2 R(1,8) 1.5109 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0932 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0927 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5268 -DE/DX = 0.0 ! ! R6 R(2,28) 1.092 -DE/DX = 0.0 ! ! R7 R(2,29) 1.0917 -DE/DX = 0.0 ! ! R8 R(3,4) 1.525 -DE/DX = 0.0 ! ! R9 R(3,20) 1.4409 -DE/DX = 0.0 ! ! R10 R(3,23) 1.4288 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0908 -DE/DX = 0.0 ! ! R12 R(4,6) 1.091 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0912 -DE/DX = 0.0 ! ! R14 R(8,9) 1.2068 -DE/DX = 0.0 ! ! R15 R(8,10) 1.3504 -DE/DX = 0.0 ! ! R16 R(10,11) 1.4475 -DE/DX = 0.0 ! ! R17 R(11,12) 1.5131 -DE/DX = 0.0 ! ! R18 R(11,16) 1.0913 -DE/DX = 0.0 ! ! R19 R(11,17) 1.0913 -DE/DX = 0.0 ! ! R20 R(12,13) 1.0924 -DE/DX = 0.0 ! ! R21 R(12,14) 1.0915 -DE/DX = 0.0 ! ! R22 R(12,15) 1.0915 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4273 -DE/DX = 0.0 ! ! R24 R(21,22) 1.5237 -DE/DX = 0.0 ! ! R25 R(21,26) 1.0912 -DE/DX = 0.0 ! ! R26 R(21,27) 1.0955 -DE/DX = 0.0 ! ! R27 R(22,23) 1.4237 -DE/DX = 0.0 ! ! R28 R(22,24) 1.0962 -DE/DX = 0.0 ! ! R29 R(22,25) 1.0895 -DE/DX = 0.0 ! ! A1 A(2,1,8) 112.9121 -DE/DX = 0.0 ! ! A2 A(2,1,18) 110.8057 -DE/DX = 0.0 ! ! A3 A(2,1,19) 111.0015 -DE/DX = 0.0 ! ! A4 A(8,1,18) 107.7353 -DE/DX = 0.0 ! ! A5 A(8,1,19) 107.8627 -DE/DX = 0.0 ! ! A6 A(18,1,19) 106.2275 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.6785 -DE/DX = 0.0 ! ! A8 A(1,2,28) 110.0706 -DE/DX = 0.0 ! ! A9 A(1,2,29) 109.9161 -DE/DX = 0.0 ! ! A10 A(3,2,28) 108.2303 -DE/DX = 0.0 ! ! A11 A(3,2,29) 108.1982 -DE/DX = 0.0 ! ! A12 A(28,2,29) 106.4727 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.8427 -DE/DX = 0.0 ! ! A14 A(2,3,20) 110.6661 -DE/DX = 0.0 ! ! A15 A(2,3,23) 108.8101 -DE/DX = 0.0 ! ! A16 A(4,3,20) 108.6075 -DE/DX = 0.0 ! ! A17 A(4,3,23) 110.9637 -DE/DX = 0.0 ! ! A18 A(20,3,23) 105.7843 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.3598 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.0679 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.3292 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.275 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.8201 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.9405 -DE/DX = 0.0 ! ! A25 A(1,8,9) 125.8126 -DE/DX = 0.0 ! ! A26 A(1,8,10) 110.8553 -DE/DX = 0.0 ! ! A27 A(9,8,10) 123.3321 -DE/DX = 0.0 ! ! A28 A(8,10,11) 116.2032 -DE/DX = 0.0 ! ! A29 A(10,11,12) 107.6824 -DE/DX = 0.0 ! ! A30 A(10,11,16) 108.6049 -DE/DX = 0.0 ! ! A31 A(10,11,17) 108.6075 -DE/DX = 0.0 ! ! A32 A(12,11,16) 112.0574 -DE/DX = 0.0 ! ! A33 A(12,11,17) 112.056 -DE/DX = 0.0 ! ! A34 A(16,11,17) 107.7365 -DE/DX = 0.0 ! ! A35 A(11,12,13) 109.658 -DE/DX = 0.0 ! ! A36 A(11,12,14) 111.0618 -DE/DX = 0.0 ! ! A37 A(11,12,15) 111.0617 -DE/DX = 0.0 ! ! A38 A(13,12,14) 108.2745 -DE/DX = 0.0 ! ! A39 A(13,12,15) 108.275 -DE/DX = 0.0 ! ! A40 A(14,12,15) 108.421 -DE/DX = 0.0 ! ! A41 A(3,20,21) 109.1609 -DE/DX = 0.0 ! ! A42 A(20,21,22) 103.408 -DE/DX = 0.0 ! ! A43 A(20,21,26) 108.9181 -DE/DX = 0.0 ! ! A44 A(20,21,27) 110.1361 -DE/DX = 0.0 ! ! A45 A(22,21,26) 113.4881 -DE/DX = 0.0 ! ! A46 A(22,21,27) 111.5228 -DE/DX = 0.0 ! ! A47 A(26,21,27) 109.2002 -DE/DX = 0.0 ! ! A48 A(21,22,23) 102.5086 -DE/DX = 0.0 ! ! A49 A(21,22,24) 111.7346 -DE/DX = 0.0 ! ! A50 A(21,22,25) 113.9359 -DE/DX = 0.0 ! ! A51 A(23,22,24) 111.0018 -DE/DX = 0.0 ! ! A52 A(23,22,25) 108.2665 -DE/DX = 0.0 ! ! A53 A(24,22,25) 109.1963 -DE/DX = 0.0 ! ! A54 A(3,23,22) 107.1996 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -179.6351 -DE/DX = 0.0 ! ! D2 D(8,1,2,28) 58.7705 -DE/DX = 0.0 ! ! D3 D(8,1,2,29) -58.1962 -DE/DX = 0.0 ! ! D4 D(18,1,2,3) -58.6787 -DE/DX = 0.0 ! ! D5 D(18,1,2,28) 179.7269 -DE/DX = 0.0 ! ! D6 D(18,1,2,29) 62.7602 -DE/DX = 0.0 ! ! D7 D(19,1,2,3) 59.1021 -DE/DX = 0.0 ! ! D8 D(19,1,2,28) -62.4923 -DE/DX = 0.0 ! ! D9 D(19,1,2,29) -179.459 -DE/DX = 0.0 ! ! D10 D(2,1,8,9) 0.1329 -DE/DX = 0.0 ! ! D11 D(2,1,8,10) -179.8672 -DE/DX = 0.0 ! ! D12 D(18,1,8,9) -122.5537 -DE/DX = 0.0 ! ! D13 D(18,1,8,10) 57.4462 -DE/DX = 0.0 ! ! D14 D(19,1,8,9) 123.1582 -DE/DX = 0.0 ! ! D15 D(19,1,8,10) -56.8419 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 177.1154 -DE/DX = 0.0 ! ! D17 D(1,2,3,20) 55.8772 -DE/DX = 0.0 ! ! D18 D(1,2,3,23) -59.9467 -DE/DX = 0.0 ! ! D19 D(28,2,3,4) -60.2715 -DE/DX = 0.0 ! ! D20 D(28,2,3,20) 178.4903 -DE/DX = 0.0 ! ! D21 D(28,2,3,23) 62.6664 -DE/DX = 0.0 ! ! D22 D(29,2,3,4) 54.7236 -DE/DX = 0.0 ! ! D23 D(29,2,3,20) -66.5146 -DE/DX = 0.0 ! ! D24 D(29,2,3,23) 177.6615 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 176.5895 -DE/DX = 0.0 ! ! D26 D(2,3,4,6) -63.9607 -DE/DX = 0.0 ! ! D27 D(2,3,4,7) 56.2954 -DE/DX = 0.0 ! ! D28 D(20,3,4,5) -60.9889 -DE/DX = 0.0 ! ! D29 D(20,3,4,6) 58.4609 -DE/DX = 0.0 ! ! D30 D(20,3,4,7) 178.717 -DE/DX = 0.0 ! ! D31 D(23,3,4,5) 54.883 -DE/DX = 0.0 ! ! D32 D(23,3,4,6) 174.3327 -DE/DX = 0.0 ! ! D33 D(23,3,4,7) -65.4111 -DE/DX = 0.0 ! ! D34 D(2,3,20,21) -121.1944 -DE/DX = 0.0 ! ! D35 D(4,3,20,21) 115.6733 -DE/DX = 0.0 ! ! D36 D(23,3,20,21) -3.5014 -DE/DX = 0.0 ! ! D37 D(2,3,23,22) 143.5087 -DE/DX = 0.0 ! ! D38 D(4,3,23,22) -93.0269 -DE/DX = 0.0 ! ! D39 D(20,3,23,22) 24.5795 -DE/DX = 0.0 ! ! D40 D(1,8,10,11) -180.0016 -DE/DX = 0.0 ! ! D41 D(9,8,10,11) -0.0017 -DE/DX = 0.0 ! ! D42 D(8,10,11,12) 180.0019 -DE/DX = 0.0 ! ! D43 D(8,10,11,16) -58.4503 -DE/DX = 0.0 ! ! D44 D(8,10,11,17) 58.4542 -DE/DX = 0.0 ! ! D45 D(10,11,12,13) 179.9992 -DE/DX = 0.0 ! ! D46 D(10,11,12,14) -60.3717 -DE/DX = 0.0 ! ! D47 D(10,11,12,15) 60.3696 -DE/DX = 0.0 ! ! D48 D(16,11,12,13) 60.627 -DE/DX = 0.0 ! ! D49 D(16,11,12,14) -179.744 -DE/DX = 0.0 ! ! D50 D(16,11,12,15) -59.0026 -DE/DX = 0.0 ! ! D51 D(17,11,12,13) -60.6262 -DE/DX = 0.0 ! ! D52 D(17,11,12,14) 59.0029 -DE/DX = 0.0 ! ! D53 D(17,11,12,15) 179.7443 -DE/DX = 0.0 ! ! D54 D(3,20,21,22) -17.0827 -DE/DX = 0.0 ! ! D55 D(3,20,21,26) -138.0684 -DE/DX = 0.0 ! ! D56 D(3,20,21,27) 102.1994 -DE/DX = 0.0 ! ! D57 D(20,21,22,23) 31.2105 -DE/DX = 0.0 ! ! D58 D(20,21,22,24) -87.7133 -DE/DX = 0.0 ! ! D59 D(20,21,22,25) 147.9378 -DE/DX = 0.0 ! ! D60 D(26,21,22,23) 149.0506 -DE/DX = 0.0 ! ! D61 D(26,21,22,24) 30.1267 -DE/DX = 0.0 ! ! D62 D(26,21,22,25) -94.2221 -DE/DX = 0.0 ! ! D63 D(27,21,22,23) -87.112 -DE/DX = 0.0 ! ! D64 D(27,21,22,24) 153.9641 -DE/DX = 0.0 ! ! D65 D(27,21,22,25) 29.6153 -DE/DX = 0.0 ! ! D66 D(21,22,23,3) -34.4566 -DE/DX = 0.0 ! ! D67 D(24,22,23,3) 84.9806 -DE/DX = 0.0 ! ! D68 D(25,22,23,3) -155.1777 -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 0.102699D+01 0.261034D+01 0.870717D+01 x 0.865593D+00 0.220012D+01 0.733880D+01 y -0.318159D-01 -0.808679D-01 -0.269746D+00 z -0.551764D+00 -0.140244D+01 -0.467805D+01 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 0.121105D+03 0.179459D+02 0.199675D+02 aniso 0.402139D+02 0.595908D+01 0.663037D+01 xx 0.131450D+03 0.194789D+02 0.216732D+02 yx -0.209341D+00 -0.310212D-01 -0.345157D-01 yy 0.970145D+02 0.143761D+02 0.159955D+02 zx 0.999588D+01 0.148124D+01 0.164810D+01 zy -0.966081D+00 -0.143158D+00 -0.159285D+00 zz 0.134850D+03 0.199828D+02 0.222338D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00457382 -0.01217769 -0.00091376 6 2.42818483 0.13880662 -1.54598778 6 4.82789398 0.08978798 0.05499357 6 7.20457566 0.11018780 -1.57457858 1 8.88763288 0.18941523 -0.38713206 1 7.29664781 -1.60633607 -2.71281370 1 7.19848478 1.74617350 -2.82988025 6 -2.34837118 0.02208599 -1.61778510 8 -2.40148315 0.14852725 -3.89425088 8 -4.44658818 -0.10940181 -0.17137679 6 -6.83537574 -0.09187204 -1.50408064 6 -8.91951546 -0.25125403 0.44691381 1 -10.75578387 -0.24231496 -0.49619520 1 -8.76874027 -1.98597760 1.55263312 1 -8.84872089 1.35417251 1.74005364 1 -6.95211944 1.63684652 -2.62259465 1 -6.87254114 -1.68829917 -2.80915920 1 -0.03629010 -1.73835701 1.13319094 1 -0.12119257 1.55829136 1.33382224 8 4.88039689 -2.12333114 1.64027215 6 5.03339510 -1.35921887 4.22249804 6 5.89084428 1.38460209 4.05719990 8 4.79366430 2.19936171 1.73974171 1 7.95553176 1.54071590 3.99645937 1 5.16581479 2.57891650 5.56955534 1 6.37377672 -2.58149272 5.20310747 1 3.17738430 -1.52187983 5.12501983 1 2.44121038 1.86540953 -2.67602374 1 2.51083163 -1.43350355 -2.87912611 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.102699D+01 0.261034D+01 0.870717D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.102699D+01 0.261034D+01 0.870717D+01 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 0.121105D+03 0.179459D+02 0.199675D+02 aniso 0.402139D+02 0.595908D+01 0.663037D+01 xx 0.142888D+03 0.211738D+02 0.235590D+02 yx 0.162262D+01 0.240448D+00 0.267535D+00 yy 0.971030D+02 0.143892D+02 0.160101D+02 zx 0.272521D+01 0.403835D+00 0.449327D+00 zy -0.111208D+01 -0.164794D+00 -0.183358D+00 zz 0.123325D+03 0.182748D+02 0.203335D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C9H16O4\ESSELMAN\15-Apr -2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C9H16O4\\0,1\C,0.0010037877,0.0064962229,0.0021001394\C, 0.0003730928,-0.0262374911,1.5248173338\C,1.3979230182,-0.0049909226,2 .1391475896\C,1.3474207984,0.0322979841,3.6628163111\H,2.3553890968,-0 .0139400735,4.0771829634\H,0.8813873513,0.9595637712,3.9993504103\H,0. 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THERE'S NOTHING WRONG WITH FOLLOWING A TRAIN OF THOUGHT... AS LONG AS IT ULTIMATELY PULLS INTO THE STATION. Job cpu time: 0 days 2 hours 27 minutes 45.4 seconds. Elapsed time: 0 days 0 hours 9 minutes 17.3 seconds. File lengths (MBytes): RWF= 476 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 15 19:08:20 2026.