Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385381/Gau-570389.inp" -scrdir="/scratch/webmo-1704971/385381/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 570390. 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 2-Jun-2026 ****************************************** ------------------------------- #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; --------------------- C11H13O3N conformer 2 --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 6 B8 5 A7 4 D6 0 O 5 B9 6 A8 7 D7 0 C 10 B10 5 A9 6 D8 0 O 4 B11 5 A10 6 D9 0 H 11 B12 12 A11 4 D10 0 H 11 B13 12 A12 4 D11 0 H 3 B14 4 A13 5 D12 0 O 1 B15 2 A14 3 D13 0 C 16 B16 1 A15 2 D14 0 C 17 B17 16 A16 1 D15 0 N 18 B18 17 A17 16 D16 0 C 19 B19 18 A18 17 D17 0 H 20 B20 19 A19 18 D18 0 H 20 B21 19 A20 18 D19 0 H 20 B22 19 A21 18 D20 0 H 18 B23 17 A22 16 D21 0 H 18 B24 17 A23 16 D22 0 H 17 B25 16 A24 1 D23 0 H 17 B26 16 A25 1 D24 0 H 1 B27 2 A26 3 D25 0 Variables: B1 1.50771 B2 1.40838 B3 1.37265 B4 1.38826 B5 1.37361 B6 1.40404 B7 1.08069 B8 1.08203 B9 1.37553 B10 1.43195 B11 1.37593 B12 1.08908 B13 1.09631 B14 1.08262 B15 1.44186 B16 1.43169 B17 1.5503 B18 1.46927 B19 1.4 B20 1.09 B21 1.09 B22 1.09 B23 1.08897 B24 1.09267 B25 1.09276 B26 1.09365 B27 1.09947 A1 117.85349 A2 117.24808 A3 122.0684 A4 121.65198 A5 117.03803 A6 119.64867 A7 121.45545 A8 128.7209 A9 105.28693 A10 109.57225 A11 109.42591 A12 109.34579 A13 121.42375 A14 111.32734 A15 107.06823 A16 104.70744 A17 104.49233 A18 90.36164 A19 104.04009 A20 103.345 A21 120.5299 A22 113.40377 A23 110.33041 A24 108.29639 A25 110.03248 A26 108.81615 D1 179.62634 D2 -0.28526 D3 0.0068 D4 0.06297 D5 -179.1851 D6 -179.83497 D7 -178.17387 D8 -171.70396 D9 -178.46925 D10 134.81068 D11 -102.6549 D12 -179.69388 D13 -170.80222 D14 -157.47042 D15 6.84734 D16 18.30126 D17 -153.75454 D18 124.18785 D19 -121.453 D20 1.06892 D21 139.50646 D22 -98.83737 D23 127.6153 D24 -113.71988 D25 -52.39112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5077 estimate D2E/DX2 ! ! R2 R(1,16) 1.4419 estimate D2E/DX2 ! ! R3 R(1,19) 1.4607 estimate D2E/DX2 ! ! R4 R(1,28) 1.0995 estimate D2E/DX2 ! ! R5 R(2,3) 1.4084 estimate D2E/DX2 ! ! R6 R(2,7) 1.3896 estimate D2E/DX2 ! ! R7 R(3,4) 1.3726 estimate D2E/DX2 ! ! R8 R(3,15) 1.0826 estimate D2E/DX2 ! ! R9 R(4,5) 1.3883 estimate D2E/DX2 ! ! R10 R(4,12) 1.3759 estimate D2E/DX2 ! ! R11 R(5,6) 1.3736 estimate D2E/DX2 ! ! R12 R(5,10) 1.3755 estimate D2E/DX2 ! ! R13 R(6,7) 1.404 estimate D2E/DX2 ! ! R14 R(6,9) 1.082 estimate D2E/DX2 ! ! R15 R(7,8) 1.0807 estimate D2E/DX2 ! ! R16 R(10,11) 1.432 estimate D2E/DX2 ! ! R17 R(11,12) 1.4322 estimate D2E/DX2 ! ! R18 R(11,13) 1.0891 estimate D2E/DX2 ! ! R19 R(11,14) 1.0963 estimate D2E/DX2 ! ! R20 R(16,17) 1.4317 estimate D2E/DX2 ! ! R21 R(17,18) 1.5503 estimate D2E/DX2 ! ! R22 R(17,26) 1.0928 estimate D2E/DX2 ! ! R23 R(17,27) 1.0936 estimate D2E/DX2 ! ! R24 R(18,19) 1.4693 estimate D2E/DX2 ! ! R25 R(18,24) 1.089 estimate D2E/DX2 ! ! R26 R(18,25) 1.0927 estimate D2E/DX2 ! ! R27 R(19,20) 1.4 estimate D2E/DX2 ! ! R28 R(20,21) 1.09 estimate D2E/DX2 ! ! R29 R(20,22) 1.09 estimate D2E/DX2 ! ! R30 R(20,23) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,16) 111.3273 estimate D2E/DX2 ! ! A2 A(2,1,19) 115.9431 estimate D2E/DX2 ! ! A3 A(2,1,28) 108.8162 estimate D2E/DX2 ! ! A4 A(16,1,19) 106.4538 estimate D2E/DX2 ! ! A5 A(16,1,28) 107.5911 estimate D2E/DX2 ! ! A6 A(19,1,28) 106.3069 estimate D2E/DX2 ! ! A7 A(1,2,3) 117.8535 estimate D2E/DX2 ! ! A8 A(1,2,7) 121.6873 estimate D2E/DX2 ! ! A9 A(3,2,7) 120.4533 estimate D2E/DX2 ! ! A10 A(2,3,4) 117.2481 estimate D2E/DX2 ! ! A11 A(2,3,15) 121.3255 estimate D2E/DX2 ! ! A12 A(4,3,15) 121.4238 estimate D2E/DX2 ! ! A13 A(3,4,5) 122.0684 estimate D2E/DX2 ! ! A14 A(3,4,12) 128.3387 estimate D2E/DX2 ! ! A15 A(5,4,12) 109.5722 estimate D2E/DX2 ! ! A16 A(4,5,6) 121.652 estimate D2E/DX2 ! ! A17 A(4,5,10) 109.608 estimate D2E/DX2 ! ! A18 A(6,5,10) 128.7209 estimate D2E/DX2 ! ! A19 A(5,6,7) 117.038 estimate D2E/DX2 ! ! A20 A(5,6,9) 121.4555 estimate D2E/DX2 ! ! A21 A(7,6,9) 121.5064 estimate D2E/DX2 ! ! A22 A(2,7,6) 121.5385 estimate D2E/DX2 ! ! A23 A(2,7,8) 118.8097 estimate D2E/DX2 ! ! A24 A(6,7,8) 119.6487 estimate D2E/DX2 ! ! A25 A(5,10,11) 105.2869 estimate D2E/DX2 ! ! A26 A(10,11,12) 107.5672 estimate D2E/DX2 ! ! A27 A(10,11,13) 109.4441 estimate D2E/DX2 ! ! A28 A(10,11,14) 109.3531 estimate D2E/DX2 ! ! A29 A(12,11,13) 109.4259 estimate D2E/DX2 ! ! A30 A(12,11,14) 109.3458 estimate D2E/DX2 ! ! A31 A(13,11,14) 111.6155 estimate D2E/DX2 ! ! A32 A(4,12,11) 105.275 estimate D2E/DX2 ! ! A33 A(1,16,17) 107.0682 estimate D2E/DX2 ! ! A34 A(16,17,18) 104.7074 estimate D2E/DX2 ! ! A35 A(16,17,26) 108.2964 estimate D2E/DX2 ! ! A36 A(16,17,27) 110.0325 estimate D2E/DX2 ! ! A37 A(18,17,26) 112.9597 estimate D2E/DX2 ! ! A38 A(18,17,27) 112.0341 estimate D2E/DX2 ! ! A39 A(26,17,27) 108.6836 estimate D2E/DX2 ! ! A40 A(17,18,19) 104.4923 estimate D2E/DX2 ! ! A41 A(17,18,24) 113.4038 estimate D2E/DX2 ! ! A42 A(17,18,25) 110.3304 estimate D2E/DX2 ! ! A43 A(19,18,24) 111.1585 estimate D2E/DX2 ! ! A44 A(19,18,25) 109.0973 estimate D2E/DX2 ! ! A45 A(24,18,25) 108.2785 estimate D2E/DX2 ! ! A46 A(1,19,18) 100.8414 estimate D2E/DX2 ! ! A47 A(1,19,20) 117.8497 estimate D2E/DX2 ! ! A48 A(18,19,20) 90.3616 estimate D2E/DX2 ! ! A49 A(19,20,21) 104.0401 estimate D2E/DX2 ! ! A50 A(19,20,22) 103.345 estimate D2E/DX2 ! ! A51 A(19,20,23) 120.5299 estimate D2E/DX2 ! ! A52 A(21,20,22) 109.4712 estimate D2E/DX2 ! ! A53 A(21,20,23) 109.4712 estimate D2E/DX2 ! ! A54 A(22,20,23) 109.4712 estimate D2E/DX2 ! ! D1 D(16,1,2,3) -170.8022 estimate D2E/DX2 ! ! D2 D(16,1,2,7) 8.314 estimate D2E/DX2 ! ! D3 D(19,1,2,3) 67.3214 estimate D2E/DX2 ! ! D4 D(19,1,2,7) -113.5623 estimate D2E/DX2 ! ! D5 D(28,1,2,3) -52.3911 estimate D2E/DX2 ! ! D6 D(28,1,2,7) 126.7251 estimate D2E/DX2 ! ! D7 D(2,1,16,17) -157.4704 estimate D2E/DX2 ! ! D8 D(19,1,16,17) -30.2413 estimate D2E/DX2 ! ! D9 D(28,1,16,17) 83.385 estimate D2E/DX2 ! ! D10 D(2,1,19,18) 165.3105 estimate D2E/DX2 ! ! D11 D(2,1,19,20) -98.4634 estimate D2E/DX2 ! ! D12 D(16,1,19,18) 40.8801 estimate D2E/DX2 ! ! D13 D(16,1,19,20) 137.1061 estimate D2E/DX2 ! ! D14 D(28,1,19,18) -73.6227 estimate D2E/DX2 ! ! D15 D(28,1,19,20) 22.6034 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 179.6263 estimate D2E/DX2 ! ! D17 D(1,2,3,15) -0.9644 estimate D2E/DX2 ! ! D18 D(7,2,3,4) 0.4987 estimate D2E/DX2 ! ! D19 D(7,2,3,15) 179.9079 estimate D2E/DX2 ! ! D20 D(1,2,7,6) -179.542 estimate D2E/DX2 ! ! D21 D(1,2,7,8) -0.1931 estimate D2E/DX2 ! ! D22 D(3,2,7,6) -0.4484 estimate D2E/DX2 ! ! D23 D(3,2,7,8) 178.9005 estimate D2E/DX2 ! ! D24 D(2,3,4,5) -0.2853 estimate D2E/DX2 ! ! D25 D(2,3,4,12) 177.884 estimate D2E/DX2 ! ! D26 D(15,3,4,5) -179.6939 estimate D2E/DX2 ! ! D27 D(15,3,4,12) -1.5246 estimate D2E/DX2 ! ! D28 D(3,4,5,6) 0.0068 estimate D2E/DX2 ! ! D29 D(3,4,5,10) 178.5466 estimate D2E/DX2 ! ! D30 D(12,4,5,6) -178.4692 estimate D2E/DX2 ! ! D31 D(12,4,5,10) 0.0705 estimate D2E/DX2 ! ! D32 D(3,4,12,11) 171.6505 estimate D2E/DX2 ! ! D33 D(5,4,12,11) -9.996 estimate D2E/DX2 ! ! D34 D(4,5,6,7) 0.063 estimate D2E/DX2 ! ! D35 D(4,5,6,9) -179.835 estimate D2E/DX2 ! ! D36 D(10,5,6,7) -178.1739 estimate D2E/DX2 ! ! D37 D(10,5,6,9) 1.9282 estimate D2E/DX2 ! ! D38 D(4,5,10,11) 9.8893 estimate D2E/DX2 ! ! D39 D(6,5,10,11) -171.704 estimate D2E/DX2 ! ! D40 D(5,6,7,2) 0.1584 estimate D2E/DX2 ! ! D41 D(5,6,7,8) -179.1851 estimate D2E/DX2 ! ! D42 D(9,6,7,2) -179.9437 estimate D2E/DX2 ! ! D43 D(9,6,7,8) 0.7128 estimate D2E/DX2 ! ! D44 D(5,10,11,12) -15.9606 estimate D2E/DX2 ! ! D45 D(5,10,11,13) -134.7584 estimate D2E/DX2 ! ! D46 D(5,10,11,14) 102.6909 estimate D2E/DX2 ! ! D47 D(10,11,12,4) 16.0013 estimate D2E/DX2 ! ! D48 D(13,11,12,4) 134.8107 estimate D2E/DX2 ! ! D49 D(14,11,12,4) -102.6549 estimate D2E/DX2 ! ! D50 D(1,16,17,18) 6.8473 estimate D2E/DX2 ! ! D51 D(1,16,17,26) 127.6153 estimate D2E/DX2 ! ! D52 D(1,16,17,27) -113.7199 estimate D2E/DX2 ! ! D53 D(16,17,18,19) 18.3013 estimate D2E/DX2 ! ! D54 D(16,17,18,24) 139.5065 estimate D2E/DX2 ! ! D55 D(16,17,18,25) -98.8374 estimate D2E/DX2 ! ! D56 D(26,17,18,19) -99.3243 estimate D2E/DX2 ! ! D57 D(26,17,18,24) 21.8809 estimate D2E/DX2 ! ! D58 D(26,17,18,25) 143.537 estimate D2E/DX2 ! ! D59 D(27,17,18,19) 137.5298 estimate D2E/DX2 ! ! D60 D(27,17,18,24) -101.265 estimate D2E/DX2 ! ! D61 D(27,17,18,25) 20.3912 estimate D2E/DX2 ! ! D62 D(17,18,19,1) -35.274 estimate D2E/DX2 ! ! D63 D(17,18,19,20) -153.7545 estimate D2E/DX2 ! ! D64 D(24,18,19,1) -157.9548 estimate D2E/DX2 ! ! D65 D(24,18,19,20) 83.5646 estimate D2E/DX2 ! ! D66 D(25,18,19,1) 82.7112 estimate D2E/DX2 ! ! D67 D(25,18,19,20) -35.7694 estimate D2E/DX2 ! ! D68 D(1,19,20,21) 21.7096 estimate D2E/DX2 ! ! D69 D(1,19,20,22) 136.0687 estimate D2E/DX2 ! ! D70 D(1,19,20,23) -101.4094 estimate D2E/DX2 ! ! D71 D(18,19,20,21) 124.1879 estimate D2E/DX2 ! ! D72 D(18,19,20,22) -121.453 estimate D2E/DX2 ! ! D73 D(18,19,20,23) 1.0689 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= 167 maximum allowed number of steps= 168. 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 1.507714 3 6 0 1.245209 0.000000 2.165725 4 6 0 1.230718 0.007958 3.538273 5 6 0 0.046604 0.021601 4.262818 6 6 0 -1.178508 0.027746 3.641634 7 6 0 -1.182282 0.018237 2.237630 8 1 0 -2.122671 0.035936 1.705429 9 1 0 -2.099457 0.041041 4.209498 10 8 0 0.328709 -0.005840 5.608833 11 6 0 1.742706 0.199907 5.702493 12 8 0 2.300007 -0.030161 4.403350 13 1 0 2.166554 -0.511696 6.409655 14 1 0 1.939991 1.235271 6.004147 15 1 0 2.174874 -0.015566 1.611149 16 8 0 -1.325845 0.214687 -0.524397 17 6 0 -1.342207 -0.313901 -1.854839 18 6 0 0.029179 -1.018908 -2.015154 19 7 0 0.506448 -1.211977 -0.639040 20 6 0 1.832172 -1.209008 -1.088981 21 1 0 2.307245 -0.419412 -0.506792 22 1 0 2.210460 -2.178091 -0.763594 23 1 0 2.057883 -1.067102 -2.145872 24 1 0 -0.031559 -1.967329 -2.546825 25 1 0 0.728969 -0.371153 -2.548672 26 1 0 -2.187433 -1.001195 -1.940541 27 1 0 -1.474326 0.495781 -2.578047 28 1 0 0.635114 0.824447 -0.354615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507714 0.000000 3 C 2.498181 1.408376 0.000000 4 C 3.746212 2.374426 1.372648 0.000000 5 C 4.263128 2.755583 2.415558 1.388263 0.000000 6 C 3.827682 2.437881 2.837866 2.411523 1.373612 7 C 2.530832 1.389568 2.428624 2.741230 2.368873 8 H 2.723144 2.132162 3.399380 3.821691 3.353536 9 H 4.704177 3.421848 3.919884 3.397308 2.146812 10 O 5.618460 4.114275 3.563004 2.258545 1.375533 11 C 5.966190 4.546775 3.577177 2.232224 2.231864 12 O 4.967940 3.698060 2.473959 1.375933 2.258374 13 H 6.785238 5.383754 4.372831 3.064418 3.063902 14 H 6.429560 5.050482 4.091711 2.844274 2.844316 15 H 2.706681 2.177388 1.082623 2.146111 3.400332 16 O 1.441855 2.435863 3.727353 4.804585 4.983806 17 C 2.310948 3.634118 4.791470 5.984078 6.282284 18 C 2.258289 3.667373 4.471762 5.773968 6.363639 19 N 1.460737 2.516730 3.143463 4.411661 5.075568 20 C 2.450395 3.400203 3.521269 4.822265 5.774462 21 H 2.399192 3.091524 2.906230 4.207626 5.296619 22 H 3.195824 3.845654 3.775804 4.923898 5.897944 23 H 3.158853 4.326925 4.515419 5.843754 6.804545 24 H 3.218338 4.506736 5.263900 6.521007 7.094589 25 H 2.676730 4.138046 4.757079 6.119345 6.856842 26 H 3.090785 4.204487 5.444891 6.536019 6.672233 27 H 3.010940 4.371827 5.490449 6.705565 7.023924 28 H 1.099470 2.133390 2.721037 4.021937 4.723515 6 7 8 9 10 6 C 0.000000 7 C 1.404041 0.000000 8 H 2.154159 1.080687 0.000000 9 H 1.082032 2.174855 2.504182 0.000000 10 O 2.478447 3.694412 4.609509 2.802914 0.000000 11 C 3.579144 4.538043 5.562783 4.125105 1.431954 12 O 3.561409 4.101100 5.181045 4.404309 2.310800 13 H 4.375200 5.375994 6.389608 4.831672 2.067578 14 H 4.094462 5.041469 6.035114 4.578656 2.071922 15 H 3.920448 3.415277 4.298888 5.002452 4.403395 16 O 4.172825 2.772724 2.374660 4.799832 6.356310 17 C 5.509513 4.109038 3.661559 6.121731 7.654623 18 C 5.878201 4.541969 4.425596 6.663399 7.696831 19 N 4.764469 3.555344 3.737124 5.645274 6.365711 20 C 5.742167 4.653967 4.999940 6.715223 6.969127 21 H 5.436898 4.460963 4.972467 6.471046 6.441003 22 H 5.979704 5.034074 5.456557 6.944896 6.990528 23 H 6.720725 5.558032 5.790185 7.674776 8.015720 24 H 6.602487 5.306378 5.144656 7.345587 8.395950 25 H 6.489798 5.168481 5.137602 7.337763 8.175485 26 H 5.765182 4.416637 3.791165 6.238347 8.019647 27 H 6.244277 4.848101 4.356601 6.831423 8.398068 28 H 4.460265 3.266900 3.531417 5.377986 6.028762 11 12 13 14 15 11 C 0.000000 12 O 1.432232 0.000000 13 H 1.089083 2.067594 0.000000 14 H 1.096310 2.072072 1.807667 0.000000 15 H 4.119744 2.795041 4.824092 4.573641 0.000000 16 O 6.941929 6.122862 7.797791 7.370832 4.107141 17 C 8.178873 7.246458 8.980667 8.656582 4.946912 18 C 7.998985 6.879787 8.706494 8.546445 4.331372 19 N 6.613380 5.480806 7.275331 7.223296 3.046046 20 C 6.936654 5.636865 7.538408 7.503239 2.971945 21 H 6.265579 4.925552 6.918493 6.727940 2.160160 22 H 6.905357 5.596332 7.364394 7.584624 3.212038 23 H 7.956223 6.635222 8.574224 8.469807 3.903156 24 H 8.711841 7.582463 9.336439 9.341455 5.095731 25 H 8.332797 7.135478 9.074030 8.786233 4.418280 26 H 8.677823 7.831026 9.429876 9.227972 5.711015 27 H 8.888429 7.953748 9.749348 9.265984 5.579202 28 H 6.189133 5.112773 7.062997 6.504255 2.634523 16 17 18 19 20 16 O 0.000000 17 C 1.431695 0.000000 18 C 2.362246 1.550302 0.000000 19 N 2.325041 2.387936 1.469269 0.000000 20 C 3.509806 3.385918 2.035858 1.400000 0.000000 21 H 3.688053 3.891897 2.797165 1.971932 1.090000 22 H 4.276454 4.157820 2.769132 1.962790 1.090000 23 H 3.965070 3.494657 2.033482 2.167598 1.090000 24 H 3.244470 2.220466 1.088975 2.121238 2.484724 25 H 2.943325 2.185053 1.092673 2.098380 2.012400 26 H 2.055764 1.092760 2.217938 2.999222 4.114069 27 H 2.078109 1.093650 2.207183 3.255711 4.007063 28 H 2.060580 2.730624 2.553920 2.060213 2.471272 21 22 23 24 25 21 H 0.000000 22 H 1.779963 0.000000 23 H 1.779963 1.779963 0.000000 24 H 3.468110 2.872452 2.310182 0.000000 25 H 2.581193 2.940466 1.553256 1.768102 0.000000 26 H 4.753550 4.702313 4.250789 2.439014 3.045026 27 H 4.407715 4.900967 3.886628 2.854726 2.367899 28 H 2.089585 3.415291 2.968305 3.611683 2.500431 26 27 28 26 H 0.000000 27 H 1.776477 0.000000 28 H 3.716840 3.082435 0.000000 Stoichiometry C11H13NO3 Framework group C1[X(C11H13NO3)] Deg. of freedom 78 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 -1.688943 -0.103221 0.409395 2 6 0 -0.213711 -0.326761 0.192780 3 6 0 0.647069 0.778973 0.333962 4 6 0 1.988404 0.559796 0.141754 5 6 0 2.492550 -0.694752 -0.173243 6 6 0 1.671984 -1.787818 -0.309943 7 6 0 0.296518 -1.581302 -0.118179 8 1 0 -0.386096 -2.414852 -0.202542 9 1 0 2.068635 -2.764757 -0.552950 10 8 0 3.855675 -0.615940 -0.339879 11 6 0 4.216461 0.693316 0.114187 12 8 0 3.016917 1.472847 0.182857 13 1 0 4.903409 1.147666 -0.598393 14 1 0 4.660673 0.621547 1.113897 15 1 0 0.264687 1.762841 0.574504 16 8 0 -2.409256 -1.351826 0.442289 17 6 0 -3.772437 -1.059243 0.116892 18 6 0 -3.768462 0.437981 -0.285281 19 7 0 -2.360229 0.735749 -0.580179 20 6 0 -2.569175 2.082934 -0.261692 21 1 0 -1.829297 2.289682 0.511572 22 1 0 -2.292234 2.603997 -1.178151 23 1 0 -3.548253 2.427910 0.070720 24 1 0 -4.404316 0.657523 -1.141644 25 1 0 -4.096815 1.057125 0.553038 26 1 0 -4.079682 -1.718805 -0.698401 27 1 0 -4.413395 -1.249926 0.982272 28 1 0 -1.833944 0.389749 1.381398 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6442237 0.3242373 0.2789059 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 513 symmetry adapted cartesian basis functions of A symmetry. There are 483 symmetry adapted basis functions of A symmetry. 483 basis functions, 734 primitive gaussians, 513 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1005.5930272949 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 483 RedAO= T EigKep= 2.25D-06 NBF= 483 NBsUse= 481 1.00D-06 EigRej= 8.87D-07 NBFU= 481 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) = -707.516062414 A.U. after 14 cycles NFock= 14 Conv=0.50D-08 -V/T= 2.0034 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) (A) (A) (A) (A) (A) (A) (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 -- -19.17229 -19.17188 -19.13255 -14.31508 -10.29432 Alpha occ. eigenvalues -- -10.25654 -10.23617 -10.23454 -10.21736 -10.20317 Alpha occ. eigenvalues -- -10.18872 -10.18320 -10.18172 -10.17936 -10.17138 Alpha occ. eigenvalues -- -1.13310 -1.05686 -1.04147 -0.95280 -0.86971 Alpha occ. eigenvalues -- -0.79194 -0.76107 -0.74326 -0.71057 -0.67958 Alpha occ. eigenvalues -- -0.64168 -0.63691 -0.62516 -0.59647 -0.53395 Alpha occ. eigenvalues -- -0.53045 -0.52590 -0.51824 -0.50317 -0.48482 Alpha occ. eigenvalues -- -0.46057 -0.45984 -0.45460 -0.44788 -0.43274 Alpha occ. eigenvalues -- -0.42225 -0.40818 -0.39864 -0.39449 -0.39006 Alpha occ. eigenvalues -- -0.37398 -0.36729 -0.35646 -0.34655 -0.31869 Alpha occ. eigenvalues -- -0.30567 -0.27315 -0.25521 -0.24662 -0.21577 Alpha virt. eigenvalues -- -0.01979 -0.00171 0.00129 0.00945 0.01718 Alpha virt. eigenvalues -- 0.02239 0.02649 0.02943 0.03721 0.03887 Alpha virt. eigenvalues -- 0.04045 0.04549 0.05137 0.05995 0.06480 Alpha virt. eigenvalues -- 0.07303 0.07623 0.08274 0.08896 0.09341 Alpha virt. eigenvalues -- 0.09839 0.10307 0.10786 0.11284 0.11949 Alpha virt. eigenvalues -- 0.12454 0.12949 0.13227 0.13809 0.13926 Alpha virt. eigenvalues -- 0.14537 0.14795 0.15396 0.16042 0.16380 Alpha virt. eigenvalues -- 0.16656 0.16940 0.17274 0.17851 0.18217 Alpha virt. eigenvalues -- 0.18540 0.19056 0.19653 0.19766 0.19986 Alpha virt. eigenvalues -- 0.20564 0.20674 0.21054 0.22220 0.22544 Alpha virt. eigenvalues -- 0.22692 0.23242 0.23595 0.24042 0.24193 Alpha virt. eigenvalues -- 0.24633 0.25254 0.25495 0.26204 0.26441 Alpha virt. eigenvalues -- 0.26854 0.27059 0.28059 0.28698 0.29169 Alpha virt. eigenvalues -- 0.29487 0.29938 0.30073 0.30372 0.30508 Alpha virt. eigenvalues -- 0.31283 0.31581 0.32078 0.32476 0.32720 Alpha virt. eigenvalues -- 0.33433 0.33881 0.34989 0.35519 0.36709 Alpha virt. eigenvalues -- 0.36893 0.37762 0.38378 0.39072 0.39955 Alpha virt. eigenvalues -- 0.41293 0.41893 0.43045 0.43658 0.45096 Alpha virt. eigenvalues -- 0.45865 0.46327 0.46856 0.47582 0.49629 Alpha virt. eigenvalues -- 0.50212 0.50620 0.51393 0.52095 0.52633 Alpha virt. eigenvalues -- 0.54627 0.54734 0.56782 0.56823 0.57743 Alpha virt. eigenvalues -- 0.58721 0.58858 0.59696 0.60640 0.60984 Alpha virt. eigenvalues -- 0.61926 0.62235 0.63179 0.63498 0.64170 Alpha virt. eigenvalues -- 0.64453 0.64753 0.65742 0.66322 0.67366 Alpha virt. eigenvalues -- 0.67588 0.68181 0.69136 0.69533 0.69904 Alpha virt. eigenvalues -- 0.70986 0.71059 0.71899 0.72275 0.72664 Alpha virt. eigenvalues -- 0.73552 0.75144 0.76465 0.76663 0.77244 Alpha virt. eigenvalues -- 0.78611 0.79653 0.80724 0.81376 0.82833 Alpha virt. eigenvalues -- 0.83185 0.85002 0.85944 0.86544 0.87037 Alpha virt. eigenvalues -- 0.88265 0.89779 0.90270 0.91125 0.92240 Alpha virt. eigenvalues -- 0.93398 0.94381 0.96125 0.96920 0.97746 Alpha virt. eigenvalues -- 0.98711 0.98889 1.00758 1.01257 1.02216 Alpha virt. eigenvalues -- 1.04643 1.05327 1.05852 1.08201 1.08477 Alpha virt. eigenvalues -- 1.09038 1.10029 1.10646 1.11882 1.12287 Alpha virt. eigenvalues -- 1.12727 1.13939 1.15013 1.16317 1.16975 Alpha virt. eigenvalues -- 1.19088 1.19648 1.20398 1.20694 1.20948 Alpha virt. eigenvalues -- 1.22318 1.23184 1.24541 1.25182 1.27389 Alpha virt. eigenvalues -- 1.28233 1.29395 1.31035 1.32400 1.32617 Alpha virt. eigenvalues -- 1.33469 1.33680 1.34008 1.35367 1.38090 Alpha virt. eigenvalues -- 1.38765 1.39952 1.41002 1.42043 1.45186 Alpha virt. eigenvalues -- 1.45696 1.46820 1.47285 1.48698 1.51729 Alpha virt. eigenvalues -- 1.52761 1.53856 1.56069 1.56825 1.58981 Alpha virt. eigenvalues -- 1.60716 1.61587 1.62638 1.64621 1.66307 Alpha virt. eigenvalues -- 1.68741 1.68835 1.70508 1.73266 1.73943 Alpha virt. eigenvalues -- 1.74636 1.75358 1.77026 1.79952 1.80107 Alpha virt. eigenvalues -- 1.82260 1.83789 1.84639 1.85388 1.87030 Alpha virt. eigenvalues -- 1.87862 1.92162 1.94251 1.95311 1.96523 Alpha virt. eigenvalues -- 1.98070 1.99197 2.01609 2.02133 2.02879 Alpha virt. eigenvalues -- 2.03990 2.06182 2.11467 2.12631 2.16021 Alpha virt. eigenvalues -- 2.18845 2.20068 2.20189 2.21065 2.22007 Alpha virt. eigenvalues -- 2.24296 2.24590 2.25274 2.28987 2.30881 Alpha virt. eigenvalues -- 2.32059 2.33572 2.34732 2.36076 2.38218 Alpha virt. eigenvalues -- 2.40018 2.40871 2.42122 2.43366 2.46069 Alpha virt. eigenvalues -- 2.46728 2.48980 2.50826 2.52002 2.53077 Alpha virt. eigenvalues -- 2.56584 2.56703 2.58461 2.61562 2.63815 Alpha virt. eigenvalues -- 2.64583 2.66917 2.69570 2.71521 2.73671 Alpha virt. eigenvalues -- 2.75168 2.77615 2.80104 2.80796 2.85063 Alpha virt. eigenvalues -- 2.86692 2.88261 2.89595 2.91503 2.92254 Alpha virt. eigenvalues -- 2.93379 2.94889 2.96873 2.98717 3.04963 Alpha virt. eigenvalues -- 3.06254 3.08287 3.10957 3.12156 3.13180 Alpha virt. eigenvalues -- 3.17258 3.17570 3.18776 3.22092 3.24009 Alpha virt. eigenvalues -- 3.25610 3.27886 3.28295 3.30657 3.31106 Alpha virt. eigenvalues -- 3.32133 3.33580 3.34401 3.35446 3.35752 Alpha virt. eigenvalues -- 3.37329 3.37568 3.39809 3.41533 3.42940 Alpha virt. eigenvalues -- 3.43903 3.45341 3.46278 3.48138 3.49324 Alpha virt. eigenvalues -- 3.50362 3.51491 3.54279 3.55331 3.55688 Alpha virt. eigenvalues -- 3.57768 3.59054 3.59497 3.59776 3.61371 Alpha virt. eigenvalues -- 3.62012 3.63474 3.64758 3.66166 3.66760 Alpha virt. eigenvalues -- 3.67614 3.68816 3.70799 3.71458 3.73350 Alpha virt. eigenvalues -- 3.74359 3.77715 3.78578 3.80254 3.82896 Alpha virt. eigenvalues -- 3.83834 3.85886 3.88115 3.91349 3.92123 Alpha virt. eigenvalues -- 3.93575 3.95852 3.97319 3.99242 4.01468 Alpha virt. eigenvalues -- 4.04872 4.07920 4.09405 4.12988 4.15602 Alpha virt. eigenvalues -- 4.17816 4.18543 4.22672 4.24767 4.25841 Alpha virt. eigenvalues -- 4.29026 4.36595 4.42097 4.45745 4.48176 Alpha virt. eigenvalues -- 4.54470 4.68200 4.79246 4.81057 4.86412 Alpha virt. eigenvalues -- 5.02897 5.07005 5.09938 5.13787 5.25450 Alpha virt. eigenvalues -- 5.29181 5.33922 5.38249 5.41851 5.45603 Alpha virt. eigenvalues -- 5.47113 5.57702 5.63768 5.69219 5.74760 Alpha virt. eigenvalues -- 5.94212 6.96008 6.97180 7.00896 7.06501 Alpha virt. eigenvalues -- 7.07373 7.10265 7.12112 7.12503 7.15117 Alpha virt. eigenvalues -- 7.29098 7.31906 7.35183 7.45080 7.52587 Alpha virt. eigenvalues -- 7.53050 23.69442 23.89851 23.93157 23.96899 Alpha virt. eigenvalues -- 24.06210 24.07451 24.12069 24.14430 24.16209 Alpha virt. eigenvalues -- 24.24180 24.28548 35.64572 50.02023 50.05934 Alpha virt. eigenvalues -- 50.07574 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.692507 -3.813187 -2.384660 0.647740 -0.215092 0.468799 2 C -3.813187 10.795343 2.434249 -0.960540 -0.698165 -1.163567 3 C -2.384660 2.434249 7.806935 0.529450 -0.399508 -0.611643 4 C 0.647740 -0.960540 0.529450 7.757347 -0.713240 -0.738637 5 C -0.215092 -0.698165 -0.399508 -0.713240 7.865187 -0.011844 6 C 0.468799 -1.163567 -0.611643 -0.738637 -0.011844 7.690522 7 C 1.166558 -0.698113 -0.954669 -0.980801 -0.501832 0.698751 8 H 0.012870 -0.030095 0.009990 0.000097 0.012053 -0.083906 9 H 0.006324 -0.002931 -0.009028 -0.009547 -0.018680 0.414480 10 O 0.013761 0.014755 0.008096 0.174431 0.239521 -0.408010 11 C 0.049241 -0.042600 -0.047664 -0.072754 -0.120775 -0.002606 12 O 0.022281 -0.059651 -0.298477 0.092297 0.145450 0.007223 13 H -0.000310 -0.008272 0.002341 0.004313 0.012182 -0.008044 14 H 0.000178 0.012006 0.005192 0.008367 -0.017482 0.016875 15 H 0.015700 -0.073021 0.389598 0.001465 -0.006246 -0.003543 16 O -0.020961 -0.081642 0.052821 0.010834 0.022234 0.095621 17 C -0.167716 -0.059492 -0.109110 0.001528 0.002220 0.048182 18 C 0.229906 -0.269141 -0.018910 0.060693 0.016387 -0.027942 19 N 0.041216 0.060611 0.144264 -0.012249 0.011932 -0.000905 20 C -0.318179 0.061772 0.049115 -0.048493 -0.006525 0.022887 21 H -0.018987 -0.003419 0.026404 0.010520 0.004234 -0.003409 22 H 0.009039 0.001731 0.000552 -0.001974 -0.000974 -0.000011 23 H 0.009759 -0.012934 -0.001338 0.001689 0.000251 -0.000207 24 H -0.005723 0.020608 0.002404 -0.000553 0.000045 0.000067 25 H -0.012095 -0.004950 0.005594 -0.001034 0.000020 0.000115 26 H -0.019507 0.044164 0.007786 -0.001073 0.000030 -0.002338 27 H 0.013383 -0.053167 -0.008478 0.000486 -0.000234 0.002289 28 H 0.537930 -0.200416 -0.088155 0.003738 -0.003764 0.016189 7 8 9 10 11 12 1 C 1.166558 0.012870 0.006324 0.013761 0.049241 0.022281 2 C -0.698113 -0.030095 -0.002931 0.014755 -0.042600 -0.059651 3 C -0.954669 0.009990 -0.009028 0.008096 -0.047664 -0.298477 4 C -0.980801 0.000097 -0.009547 0.174431 -0.072754 0.092297 5 C -0.501832 0.012053 -0.018680 0.239521 -0.120775 0.145450 6 C 0.698751 -0.083906 0.414480 -0.408010 -0.002606 0.007223 7 C 7.157519 0.422384 -0.040330 -0.096586 -0.003925 0.037504 8 H 0.422384 0.547986 -0.005251 -0.000342 0.000342 0.000206 9 H -0.040330 -0.005251 0.569252 -0.002533 0.002149 0.000036 10 O -0.096586 -0.000342 -0.002533 8.440332 0.210232 -0.024122 11 C -0.003925 0.000342 0.002149 0.210232 4.728175 0.220975 12 O 0.037504 0.000206 0.000036 -0.024122 0.220975 8.439487 13 H -0.001058 -0.000000 -0.000014 -0.042168 0.424217 -0.042087 14 H 0.000900 -0.000002 0.000008 -0.064819 0.428998 -0.065719 15 H 0.004978 -0.000373 0.000110 -0.000045 0.000826 -0.003222 16 O 0.011320 0.000388 0.000025 0.000006 -0.000011 0.000008 17 C 0.042350 -0.001895 -0.000011 0.000038 0.000380 -0.000103 18 C -0.036385 0.001637 0.000036 0.000033 0.001082 0.000296 19 N -0.046332 0.000606 0.000010 -0.000003 -0.000864 0.000266 20 C 0.022385 0.000096 -0.000014 -0.000101 -0.002538 -0.000438 21 H -0.013401 -0.000024 -0.000000 -0.000008 -0.000135 0.000001 22 H -0.001167 0.000003 -0.000000 0.000000 -0.000001 0.000008 23 H 0.000738 -0.000002 0.000000 -0.000000 0.000003 0.000000 24 H -0.001222 -0.000006 0.000000 -0.000000 0.000000 0.000000 25 H 0.003094 0.000005 -0.000000 -0.000000 -0.000025 -0.000000 26 H -0.012798 0.000367 -0.000001 -0.000000 -0.000009 0.000000 27 H 0.017727 -0.000095 0.000000 0.000000 0.000002 -0.000000 28 H 0.064828 -0.000313 0.000026 -0.000014 0.000000 -0.000139 13 14 15 16 17 18 1 C -0.000310 0.000178 0.015700 -0.020961 -0.167716 0.229906 2 C -0.008272 0.012006 -0.073021 -0.081642 -0.059492 -0.269141 3 C 0.002341 0.005192 0.389598 0.052821 -0.109110 -0.018910 4 C 0.004313 0.008367 0.001465 0.010834 0.001528 0.060693 5 C 0.012182 -0.017482 -0.006246 0.022234 0.002220 0.016387 6 C -0.008044 0.016875 -0.003543 0.095621 0.048182 -0.027942 7 C -0.001058 0.000900 0.004978 0.011320 0.042350 -0.036385 8 H -0.000000 -0.000002 -0.000373 0.000388 -0.001895 0.001637 9 H -0.000014 0.000008 0.000110 0.000025 -0.000011 0.000036 10 O -0.042168 -0.064819 -0.000045 0.000006 0.000038 0.000033 11 C 0.424217 0.428998 0.000826 -0.000011 0.000380 0.001082 12 O -0.042087 -0.065719 -0.003222 0.000008 -0.000103 0.000296 13 H 0.596859 -0.064342 -0.000005 -0.000000 0.000006 0.000005 14 H -0.064342 0.623266 0.000015 0.000000 -0.000012 -0.000007 15 H -0.000005 0.000015 0.576103 0.000237 -0.000613 0.003075 16 O -0.000000 0.000000 0.000237 8.396929 0.135908 -0.086170 17 C 0.000006 -0.000012 -0.000613 0.135908 5.427709 -0.027790 18 C 0.000005 -0.000007 0.003075 -0.086170 -0.027790 5.510030 19 N -0.000005 0.000010 0.000000 -0.001676 -0.098679 0.298959 20 C -0.000013 0.000017 -0.003523 0.038616 -0.005893 -0.282958 21 H -0.000000 0.000000 0.003874 0.001109 0.000160 0.006953 22 H 0.000000 -0.000000 0.000353 -0.001924 -0.006957 0.025412 23 H 0.000000 -0.000000 -0.000002 0.002775 0.009270 -0.074104 24 H -0.000000 0.000000 0.000003 0.006229 -0.014030 0.395796 25 H -0.000000 0.000000 0.000048 0.001942 -0.065801 0.444427 26 H -0.000000 0.000000 -0.000001 -0.056091 0.415984 -0.045774 27 H 0.000000 -0.000000 0.000004 -0.051649 0.476572 -0.058628 28 H -0.000000 0.000002 0.002906 -0.020344 0.017489 -0.003050 19 20 21 22 23 24 1 C 0.041216 -0.318179 -0.018987 0.009039 0.009759 -0.005723 2 C 0.060611 0.061772 -0.003419 0.001731 -0.012934 0.020608 3 C 0.144264 0.049115 0.026404 0.000552 -0.001338 0.002404 4 C -0.012249 -0.048493 0.010520 -0.001974 0.001689 -0.000553 5 C 0.011932 -0.006525 0.004234 -0.000974 0.000251 0.000045 6 C -0.000905 0.022887 -0.003409 -0.000011 -0.000207 0.000067 7 C -0.046332 0.022385 -0.013401 -0.001167 0.000738 -0.001222 8 H 0.000606 0.000096 -0.000024 0.000003 -0.000002 -0.000006 9 H 0.000010 -0.000014 -0.000000 -0.000000 0.000000 0.000000 10 O -0.000003 -0.000101 -0.000008 0.000000 -0.000000 -0.000000 11 C -0.000864 -0.002538 -0.000135 -0.000001 0.000003 0.000000 12 O 0.000266 -0.000438 0.000001 0.000008 0.000000 0.000000 13 H -0.000005 -0.000013 -0.000000 0.000000 0.000000 -0.000000 14 H 0.000010 0.000017 0.000000 -0.000000 -0.000000 0.000000 15 H 0.000000 -0.003523 0.003874 0.000353 -0.000002 0.000003 16 O -0.001676 0.038616 0.001109 -0.001924 0.002775 0.006229 17 C -0.098679 -0.005893 0.000160 -0.006957 0.009270 -0.014030 18 C 0.298959 -0.282958 0.006953 0.025412 -0.074104 0.395796 19 N 6.722774 0.334805 -0.056190 -0.088409 -0.027244 -0.040889 20 C 0.334805 5.144408 0.388635 0.426338 0.444921 -0.004462 21 H -0.056190 0.388635 0.602416 -0.026914 -0.037138 -0.000660 22 H -0.088409 0.426338 -0.026914 0.588735 -0.049297 0.001936 23 H -0.027244 0.444921 -0.037138 -0.049297 0.635005 -0.002586 24 H -0.040889 -0.004462 -0.000660 0.001936 -0.002586 0.599170 25 H -0.073672 -0.024518 0.011150 0.000358 -0.010510 -0.060883 26 H 0.004490 -0.000829 0.000056 0.000144 -0.000208 -0.007771 27 H 0.006868 -0.001369 0.000230 -0.000020 -0.000509 0.004169 28 H -0.085698 0.012932 0.007222 -0.002210 0.002957 -0.001565 25 26 27 28 1 C -0.012095 -0.019507 0.013383 0.537930 2 C -0.004950 0.044164 -0.053167 -0.200416 3 C 0.005594 0.007786 -0.008478 -0.088155 4 C -0.001034 -0.001073 0.000486 0.003738 5 C 0.000020 0.000030 -0.000234 -0.003764 6 C 0.000115 -0.002338 0.002289 0.016189 7 C 0.003094 -0.012798 0.017727 0.064828 8 H 0.000005 0.000367 -0.000095 -0.000313 9 H -0.000000 -0.000001 0.000000 0.000026 10 O -0.000000 -0.000000 0.000000 -0.000014 11 C -0.000025 -0.000009 0.000002 0.000000 12 O -0.000000 0.000000 -0.000000 -0.000139 13 H -0.000000 -0.000000 0.000000 -0.000000 14 H 0.000000 0.000000 -0.000000 0.000002 15 H 0.000048 -0.000001 0.000004 0.002906 16 O 0.001942 -0.056091 -0.051649 -0.020344 17 C -0.065801 0.415984 0.476572 0.017489 18 C 0.444427 -0.045774 -0.058628 -0.003050 19 N -0.073672 0.004490 0.006868 -0.085698 20 C -0.024518 -0.000829 -0.001369 0.012932 21 H 0.011150 0.000056 0.000230 0.007222 22 H 0.000358 0.000144 -0.000020 -0.002210 23 H -0.010510 -0.000208 -0.000509 0.002957 24 H -0.060883 -0.007771 0.004169 -0.001565 25 H 0.692095 0.008320 -0.012473 0.011613 26 H 0.008320 0.616460 -0.059276 -0.001393 27 H -0.012473 -0.059276 0.620172 0.003463 28 H 0.011613 -0.001393 0.003463 0.645798 Mulliken charges: 1 1 C 0.039225 2 C 0.790066 3 C -0.543150 4 C 0.235897 5 C 0.382617 6 C -0.415386 7 C -0.262416 8 H 0.113274 9 H 0.095884 10 O -0.462453 11 C 0.227286 12 O -0.472082 13 H 0.126396 14 H 0.116549 15 H 0.091301 16 O -0.456536 17 C -0.019694 18 C -0.063867 19 N -0.093997 20 C -0.247070 21 H 0.097320 22 H 0.125250 23 H 0.108710 24 H 0.109925 25 H 0.087183 26 H 0.109268 27 H 0.100534 28 H 0.079967 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.119193 2 C 0.790066 3 C -0.451849 4 C 0.235897 5 C 0.382617 6 C -0.319502 7 C -0.149142 10 O -0.462453 11 C 0.470231 12 O -0.472082 16 O -0.456536 17 C 0.190108 18 C 0.133240 19 N -0.093997 20 C 0.084209 Electronic spatial extent (au): = 3824.4351 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9531 Y= 1.4523 Z= 0.7006 Tot= 1.8731 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.9114 YY= -88.7315 ZZ= -91.7013 XY= -1.2666 XZ= 0.9118 YZ= 1.9288 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.8700 YY= -4.9501 ZZ= -7.9199 XY= -1.2666 XZ= 0.9118 YZ= 1.9288 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.0363 YYY= -9.5064 ZZZ= 1.3296 XYY= -0.8535 XXY= 26.8067 XXZ= 4.0887 XZZ= 4.9460 YZZ= 3.0458 YYZ= -6.0232 XYZ= -4.1812 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3532.7304 YYYY= -852.0740 ZZZZ= -185.9993 XXXY= 130.2873 XXXZ= 39.0231 YYYX= -14.6076 YYYZ= 11.1123 ZZZX= -1.5508 ZZZY= -3.6227 XXYY= -812.8759 XXZZ= -688.3078 YYZZ= -178.1159 XXYZ= -6.7398 YYXZ= -2.7531 ZZXY= 11.6159 N-N= 1.005593027295D+03 E-N=-3.663056227671D+03 KE= 7.051438412194D+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 -0.006932411 0.016702637 -0.001405785 2 6 -0.000781104 -0.002741418 0.000108486 3 6 -0.001190409 -0.000305976 0.000114290 4 6 0.000230818 -0.000130465 0.000237514 5 6 0.000129257 0.000016007 -0.000416297 6 6 0.000129432 0.000147249 -0.000392054 7 6 0.000003785 -0.000285157 -0.000067793 8 1 0.000120909 -0.000316676 0.000035898 9 1 0.000002842 -0.000041040 -0.000026014 10 8 0.000184050 0.000048482 0.000062720 11 6 -0.000117552 -0.000051332 0.000076362 12 8 0.000157414 -0.000017728 -0.000079967 13 1 -0.000011788 -0.000015352 -0.000038199 14 1 -0.000013562 0.000026702 -0.000022805 15 1 0.000319939 0.000523705 0.002065722 16 8 0.016018917 -0.008236518 0.005474672 17 6 -0.000068117 -0.007968934 -0.002738590 18 6 -0.076783141 0.010516955 -0.014106198 19 7 -0.049993388 0.003953157 -0.047722052 20 6 0.090156346 -0.021436484 0.064334230 21 1 0.020770204 -0.001536257 -0.004844927 22 1 0.018758747 0.000751608 -0.003243506 23 1 0.006069733 -0.003663510 0.008319226 24 1 0.000149752 -0.000975398 -0.001210702 25 1 -0.018573736 0.006912919 -0.007275038 26 1 -0.000392511 0.000369258 0.000815063 27 1 0.000589608 0.000217109 0.000009958 28 1 0.001065967 0.007536456 0.001935789 ------------------------------------------------------------------- Cartesian Forces: Max 0.090156346 RMS 0.017574532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.107746558 RMS 0.015995539 Search for a local minimum. Step number 1 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00584 0.00664 0.01284 0.01495 0.01544 Eigenvalues --- 0.01692 0.02075 0.02112 0.02156 0.02191 Eigenvalues --- 0.02223 0.02250 0.02305 0.02337 0.03633 Eigenvalues --- 0.03826 0.05210 0.05410 0.05610 0.05927 Eigenvalues --- 0.06098 0.07010 0.07571 0.08184 0.08420 Eigenvalues --- 0.08794 0.08880 0.10012 0.10916 0.11147 Eigenvalues --- 0.11698 0.11840 0.11931 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17052 Eigenvalues --- 0.18554 0.21423 0.22450 0.23485 0.23675 Eigenvalues --- 0.24544 0.24840 0.24997 0.26745 0.31581 Eigenvalues --- 0.33538 0.33741 0.34093 0.34394 0.34496 Eigenvalues --- 0.34506 0.34571 0.34813 0.34813 0.34813 Eigenvalues --- 0.34919 0.34931 0.35679 0.35750 0.35911 Eigenvalues --- 0.37064 0.37751 0.39333 0.39521 0.41887 Eigenvalues --- 0.42068 0.45027 0.45621 0.46849 0.46862 Eigenvalues --- 0.48775 0.49606 0.49982 RFO step: Lambda=-1.28214075D-01 EMin= 5.84341256D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.630 Iteration 1 RMS(Cart)= 0.09219564 RMS(Int)= 0.00357535 Iteration 2 RMS(Cart)= 0.00614940 RMS(Int)= 0.00039518 Iteration 3 RMS(Cart)= 0.00003906 RMS(Int)= 0.00039474 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00039474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84917 0.00166 0.00000 0.00235 0.00235 2.85152 R2 2.72471 -0.01097 0.00000 -0.01424 -0.01420 2.71051 R3 2.76039 0.02043 0.00000 0.02625 0.02693 2.78733 R4 2.07770 0.00564 0.00000 0.00763 0.00763 2.08533 R5 2.66145 0.00101 0.00000 0.00116 0.00116 2.66260 R6 2.62590 -0.00013 0.00000 -0.00011 -0.00011 2.62579 R7 2.59393 -0.00019 0.00000 -0.00018 -0.00018 2.59375 R8 2.04586 -0.00079 0.00000 -0.00103 -0.00103 2.04483 R9 2.62344 -0.00066 0.00000 -0.00074 -0.00074 2.62270 R10 2.60014 0.00006 0.00000 0.00006 0.00006 2.60019 R11 2.59575 -0.00035 0.00000 -0.00039 -0.00039 2.59536 R12 2.59938 0.00010 0.00000 0.00008 0.00008 2.59946 R13 2.65325 -0.00042 0.00000 -0.00047 -0.00047 2.65278 R14 2.04474 -0.00002 0.00000 -0.00002 -0.00002 2.04472 R15 2.04220 -0.00013 0.00000 -0.00017 -0.00017 2.04204 R16 2.70600 -0.00014 0.00000 -0.00013 -0.00013 2.70587 R17 2.70653 -0.00001 0.00000 0.00002 0.00002 2.70655 R18 2.05807 -0.00002 0.00000 -0.00003 -0.00003 2.05804 R19 2.07173 0.00002 0.00000 0.00002 0.00002 2.07175 R20 2.70551 -0.01269 0.00000 -0.01486 -0.01552 2.68999 R21 2.92965 -0.01642 0.00000 -0.02452 -0.02496 2.90469 R22 2.06502 0.00001 0.00000 0.00001 0.00001 2.06503 R23 2.06670 0.00008 0.00000 0.00011 0.00011 2.06681 R24 2.77652 0.06442 0.00000 0.08310 0.08345 2.85997 R25 2.05786 0.00143 0.00000 0.00189 0.00189 2.05975 R26 2.06485 -0.00425 0.00000 -0.00565 -0.00565 2.05920 R27 2.64562 0.10775 0.00000 0.11612 0.11612 2.76174 R28 2.05980 0.00535 0.00000 0.00708 0.00708 2.06688 R29 2.05980 0.00487 0.00000 0.00644 0.00644 2.06625 R30 2.05980 -0.00729 0.00000 -0.00963 -0.00963 2.05017 A1 1.94303 -0.01765 0.00000 -0.03936 -0.03986 1.90316 A2 2.02359 -0.00511 0.00000 -0.01312 -0.01345 2.01014 A3 1.89920 0.00075 0.00000 -0.00056 -0.00011 1.89909 A4 1.85797 0.01061 0.00000 0.01669 0.01709 1.87506 A5 1.87782 0.00945 0.00000 0.02744 0.02695 1.90476 A6 1.85541 0.00410 0.00000 0.01463 0.01404 1.86945 A7 2.05693 0.00464 0.00000 0.00770 0.00770 2.06463 A8 2.12384 -0.00342 0.00000 -0.00573 -0.00573 2.11812 A9 2.10231 -0.00122 0.00000 -0.00197 -0.00197 2.10034 A10 2.04637 0.00048 0.00000 0.00092 0.00092 2.04728 A11 2.11753 0.00174 0.00000 0.00388 0.00388 2.12141 A12 2.11924 -0.00222 0.00000 -0.00479 -0.00479 2.11445 A13 2.13050 0.00005 0.00000 0.00005 0.00005 2.13055 A14 2.23993 -0.00019 0.00000 -0.00024 -0.00024 2.23969 A15 1.91240 0.00014 0.00000 0.00020 0.00020 1.91259 A16 2.12323 -0.00013 0.00000 -0.00032 -0.00032 2.12291 A17 1.91302 0.00002 0.00000 0.00002 0.00002 1.91304 A18 2.24660 0.00011 0.00000 0.00029 0.00029 2.24690 A19 2.04270 0.00016 0.00000 0.00015 0.00015 2.04285 A20 2.11980 -0.00006 0.00000 -0.00003 -0.00003 2.11977 A21 2.12069 -0.00010 0.00000 -0.00012 -0.00012 2.12057 A22 2.12125 0.00066 0.00000 0.00116 0.00116 2.12241 A23 2.07362 -0.00036 0.00000 -0.00065 -0.00065 2.07297 A24 2.08826 -0.00029 0.00000 -0.00051 -0.00051 2.08776 A25 1.83760 -0.00001 0.00000 -0.00002 -0.00002 1.83759 A26 1.87740 -0.00006 0.00000 -0.00004 -0.00004 1.87736 A27 1.91016 0.00003 0.00000 0.00004 0.00004 1.91020 A28 1.90857 -0.00001 0.00000 -0.00005 -0.00005 1.90852 A29 1.90984 -0.00000 0.00000 -0.00003 -0.00003 1.90982 A30 1.90844 0.00000 0.00000 -0.00003 -0.00003 1.90842 A31 1.94806 0.00003 0.00000 0.00010 0.00010 1.94816 A32 1.83739 -0.00010 0.00000 -0.00014 -0.00014 1.83726 A33 1.86869 0.01884 0.00000 0.02905 0.02898 1.89768 A34 1.82749 -0.00770 0.00000 -0.01447 -0.01509 1.81240 A35 1.89013 0.00266 0.00000 0.00251 0.00267 1.89280 A36 1.92043 0.00198 0.00000 0.00429 0.00452 1.92495 A37 1.97152 0.00501 0.00000 0.00998 0.00990 1.98142 A38 1.95536 -0.00138 0.00000 -0.00321 -0.00288 1.95248 A39 1.89689 -0.00056 0.00000 0.00074 0.00066 1.89755 A40 1.82374 0.01642 0.00000 0.02803 0.02837 1.85211 A41 1.97927 -0.00122 0.00000 -0.00628 -0.00684 1.97243 A42 1.92563 -0.02008 0.00000 -0.04516 -0.04533 1.88030 A43 1.94008 -0.00853 0.00000 -0.01094 -0.01083 1.92925 A44 1.90411 0.00928 0.00000 0.02988 0.03024 1.93435 A45 1.88982 0.00440 0.00000 0.00574 0.00525 1.89506 A46 1.76001 -0.03340 0.00000 -0.04392 -0.04446 1.71555 A47 2.05686 -0.01000 0.00000 -0.01256 -0.01469 2.04218 A48 1.57711 0.08524 0.00000 0.21670 0.21666 1.79377 A49 1.81584 0.02631 0.00000 0.05804 0.05724 1.87308 A50 1.80371 0.02165 0.00000 0.04661 0.04590 1.84961 A51 2.10364 0.00081 0.00000 0.00201 0.00178 2.10542 A52 1.91063 -0.01751 0.00000 -0.03895 -0.04047 1.87016 A53 1.91063 -0.01557 0.00000 -0.03282 -0.03312 1.87752 A54 1.91063 -0.01518 0.00000 -0.03391 -0.03404 1.87659 D1 -2.98106 -0.00144 0.00000 -0.00796 -0.00735 -2.98841 D2 0.14511 -0.00131 0.00000 -0.00738 -0.00677 0.13833 D3 1.17498 0.00254 0.00000 0.01164 0.01100 1.18598 D4 -1.98204 0.00267 0.00000 0.01222 0.01157 -1.97047 D5 -0.91440 0.00008 0.00000 0.00186 0.00190 -0.91250 D6 2.21177 0.00021 0.00000 0.00244 0.00247 2.21425 D7 -2.74838 0.00855 0.00000 0.04121 0.04126 -2.70711 D8 -0.52781 -0.00211 0.00000 0.01028 0.01025 -0.51756 D9 1.45534 0.01199 0.00000 0.04763 0.04836 1.50371 D10 2.88521 -0.03434 0.00000 -0.08158 -0.08101 2.80421 D11 -1.71851 0.04346 0.00000 0.14203 0.14147 -1.57704 D12 0.71349 -0.01610 0.00000 -0.03419 -0.03334 0.68015 D13 2.39295 0.06170 0.00000 0.18942 0.18914 2.58209 D14 -1.28496 -0.03357 0.00000 -0.07973 -0.07936 -1.36432 D15 0.39450 0.04423 0.00000 0.14388 0.14311 0.53762 D16 3.13507 0.00008 0.00000 0.00042 0.00042 3.13549 D17 -0.01683 0.00028 0.00000 0.00126 0.00127 -0.01556 D18 0.00870 -0.00003 0.00000 -0.00011 -0.00011 0.00859 D19 3.13999 0.00017 0.00000 0.00073 0.00074 3.14072 D20 -3.13360 -0.00012 0.00000 -0.00042 -0.00041 -3.13401 D21 -0.00337 0.00003 0.00000 0.00020 0.00020 -0.00317 D22 -0.00783 0.00006 0.00000 0.00026 0.00026 -0.00757 D23 3.12240 0.00021 0.00000 0.00087 0.00087 3.12327 D24 -0.00498 -0.00002 0.00000 -0.00007 -0.00007 -0.00505 D25 3.10466 0.00004 0.00000 0.00016 0.00016 3.10482 D26 -3.13625 -0.00025 0.00000 -0.00097 -0.00097 -3.13722 D27 -0.02661 -0.00019 0.00000 -0.00074 -0.00074 -0.02735 D28 0.00012 0.00002 0.00000 0.00010 0.00010 0.00022 D29 3.11623 0.00002 0.00000 0.00007 0.00006 3.11629 D30 -3.11488 -0.00002 0.00000 -0.00008 -0.00008 -3.11496 D31 0.00123 -0.00003 0.00000 -0.00012 -0.00012 0.00112 D32 2.99587 -0.00002 0.00000 -0.00007 -0.00007 2.99580 D33 -0.17446 0.00003 0.00000 0.00013 0.00013 -0.17433 D34 0.00110 0.00001 0.00000 0.00004 0.00004 0.00114 D35 -3.13871 -0.00008 0.00000 -0.00032 -0.00032 -3.13903 D36 -3.10972 0.00002 0.00000 0.00009 0.00009 -3.10963 D37 0.03365 -0.00007 0.00000 -0.00027 -0.00027 0.03338 D38 0.17260 0.00002 0.00000 0.00006 0.00006 0.17266 D39 -2.99680 0.00001 0.00000 0.00001 0.00001 -2.99679 D40 0.00276 -0.00005 0.00000 -0.00021 -0.00021 0.00256 D41 -3.12737 -0.00020 0.00000 -0.00083 -0.00083 -3.12820 D42 -3.14061 0.00004 0.00000 0.00015 0.00015 -3.14046 D43 0.01244 -0.00011 0.00000 -0.00047 -0.00047 0.01197 D44 -0.27857 0.00001 0.00000 0.00003 0.00003 -0.27853 D45 -2.35198 0.00003 0.00000 0.00006 0.00006 -2.35191 D46 1.79229 -0.00003 0.00000 -0.00005 -0.00005 1.79224 D47 0.27927 -0.00004 0.00000 -0.00012 -0.00012 0.27916 D48 2.35289 -0.00004 0.00000 -0.00011 -0.00011 2.35278 D49 -1.79167 0.00001 0.00000 -0.00002 -0.00002 -1.79169 D50 0.11951 -0.00602 0.00000 -0.01703 -0.01656 0.10295 D51 2.22731 -0.00300 0.00000 -0.01195 -0.01184 2.21547 D52 -1.98479 -0.00096 0.00000 -0.00709 -0.00680 -1.99159 D53 0.31942 0.00548 0.00000 0.00987 0.00946 0.32887 D54 2.43485 0.00520 0.00000 0.01147 0.01107 2.44592 D55 -1.72504 -0.00474 0.00000 -0.01877 -0.01871 -1.74375 D56 -1.73354 0.00442 0.00000 0.01058 0.01050 -1.72304 D57 0.38189 0.00415 0.00000 0.01218 0.01211 0.39400 D58 2.50519 -0.00580 0.00000 -0.01806 -0.01767 2.48753 D59 2.40035 0.00242 0.00000 0.00449 0.00429 2.40464 D60 -1.76741 0.00215 0.00000 0.00610 0.00590 -1.76151 D61 0.35589 -0.00780 0.00000 -0.02415 -0.02388 0.33202 D62 -0.61565 0.00653 0.00000 0.01342 0.01296 -0.60269 D63 -2.68352 0.00161 0.00000 -0.01679 -0.01774 -2.70127 D64 -2.75683 0.00247 0.00000 0.00954 0.00959 -2.74724 D65 1.45848 -0.00245 0.00000 -0.02067 -0.02112 1.43736 D66 1.44358 -0.00366 0.00000 -0.00991 -0.00964 1.43394 D67 -0.62429 -0.00857 0.00000 -0.04012 -0.04034 -0.66463 D68 0.37890 -0.00311 0.00000 -0.03278 -0.03415 0.34475 D69 2.37485 -0.00421 0.00000 -0.03600 -0.03619 2.33866 D70 -1.76993 -0.00551 0.00000 -0.04027 -0.04114 -1.81107 D71 2.16749 0.00391 0.00000 0.03326 0.03351 2.20100 D72 -2.11975 0.00281 0.00000 0.03004 0.03147 -2.08828 D73 0.01866 0.00151 0.00000 0.02577 0.02652 0.04518 Item Value Threshold Converged? Maximum Force 0.107747 0.000450 NO RMS Force 0.015996 0.000300 NO Maximum Displacement 0.512385 0.001800 NO RMS Displacement 0.094266 0.001200 NO Predicted change in Energy=-6.783002D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021227 0.035440 -0.041220 2 6 0 0.020578 0.018702 1.467646 3 6 0 1.260891 0.021696 2.136124 4 6 0 1.236435 0.013717 3.508438 5 6 0 0.047429 0.009026 4.224278 6 6 0 -1.172831 0.011882 3.594039 7 6 0 -1.166241 0.018351 2.190279 8 1 0 -2.103033 0.033378 1.651864 9 1 0 -2.098053 0.010570 4.155048 10 8 0 0.320091 -0.031460 5.571952 11 6 0 1.731487 0.185239 5.678218 12 8 0 2.299988 -0.025112 4.380573 13 1 0 2.156415 -0.530807 6.380205 14 1 0 1.917632 1.218754 5.993048 15 1 0 2.196778 0.021218 1.592974 16 8 0 -1.320227 0.236259 -0.507598 17 6 0 -1.434257 -0.305990 -1.818807 18 6 0 -0.078947 -0.992591 -2.051993 19 7 0 0.532974 -1.190565 -0.682018 20 6 0 1.964585 -1.240080 -0.971616 21 1 0 2.450934 -0.492598 -0.338361 22 1 0 2.306445 -2.221719 -0.632410 23 1 0 2.329025 -1.099089 -1.983702 24 1 0 -0.168311 -1.946179 -2.572309 25 1 0 0.532574 -0.323225 -2.656476 26 1 0 -2.281396 -0.996079 -1.835183 27 1 0 -1.617105 0.491577 -2.544514 28 1 0 0.653467 0.870960 -0.387500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508958 0.000000 3 C 2.505550 1.408988 0.000000 4 C 3.751969 2.375535 1.372555 0.000000 5 C 4.265660 2.756780 2.415168 1.387871 0.000000 6 C 3.826413 2.438405 2.837008 2.410787 1.373405 7 C 2.527837 1.389511 2.427739 2.740514 2.368593 8 H 2.716435 2.131637 3.398622 3.820903 3.352967 9 H 4.701131 3.422104 3.919016 3.396605 2.146599 10 O 5.621520 4.115526 3.562702 2.258278 1.375576 11 C 5.971549 4.547951 3.576960 2.232139 2.231825 12 O 4.974804 3.699023 2.473756 1.375962 2.258232 13 H 6.790756 5.384886 4.372579 3.064297 3.063864 14 H 6.434981 5.051555 4.091470 2.844193 2.844231 15 H 2.720995 2.179807 1.082080 2.142736 3.397589 16 O 1.434341 2.397223 3.701009 4.765982 4.930798 17 C 2.322676 3.608703 4.797153 5.967775 6.230048 18 C 2.260551 3.663396 4.512678 5.801833 6.356947 19 N 1.474990 2.519113 3.152993 4.416455 5.074102 20 C 2.503843 3.363583 3.427143 4.708831 5.677417 21 H 2.504115 3.070785 2.793524 4.065615 5.181326 22 H 3.265960 3.828173 3.713606 4.825838 5.802309 23 H 3.222782 4.300021 4.401140 5.709263 6.706162 24 H 3.220116 4.496406 5.299480 6.541405 7.075518 25 H 2.688807 4.169824 4.859879 6.214106 6.905833 26 H 3.095870 4.151812 5.418020 6.476813 6.568922 27 H 3.026330 4.359248 5.514709 6.708894 6.987136 28 H 1.103509 2.137395 2.731097 4.031507 4.730614 6 7 8 9 10 6 C 0.000000 7 C 1.403791 0.000000 8 H 2.153551 1.080599 0.000000 9 H 1.082021 2.174547 2.503293 0.000000 10 O 2.478474 3.694236 4.608994 2.802999 0.000000 11 C 3.578954 4.537665 5.562205 4.125037 1.431883 12 O 3.560965 4.100491 5.180334 4.403964 2.310717 13 H 4.375055 5.375603 6.388929 4.831657 2.067536 14 H 4.094234 5.041061 6.034629 4.578611 2.071834 15 H 3.919007 3.415652 4.300232 5.000991 4.399659 16 O 4.110413 2.711039 2.305911 4.732465 6.302638 17 C 5.428470 4.031103 3.550773 6.018952 7.601080 18 C 5.838084 4.494561 4.343742 6.603823 7.694643 19 N 4.758184 3.549493 3.727409 5.635800 6.364038 20 C 5.679436 4.624208 5.004984 6.659718 6.854444 21 H 5.371214 4.442865 4.997626 6.413828 6.299599 22 H 5.912462 5.004502 5.454069 6.877680 6.872914 23 H 6.678955 5.557668 5.843198 7.649485 7.890726 24 H 6.547282 5.247617 5.050290 7.267056 8.380553 25 H 6.487653 5.147201 5.063140 7.309479 8.236340 26 H 5.632172 4.298486 3.640206 6.076992 7.909733 27 H 6.173275 4.779695 4.249196 6.734004 8.360820 28 H 4.463859 3.268520 3.529709 5.380138 6.036602 11 12 13 14 15 11 C 0.000000 12 O 1.432244 0.000000 13 H 1.089070 2.067575 0.000000 14 H 1.096322 2.072070 1.807726 0.000000 15 H 4.114927 2.789894 4.819123 4.568662 0.000000 16 O 6.897817 6.088389 7.753532 7.328535 4.102190 17 C 8.152829 7.242637 8.953617 8.636266 4.993168 18 C 8.026276 6.926272 8.735677 8.578989 4.415032 19 N 6.616787 5.487299 7.276389 7.230395 3.067939 20 C 6.804864 5.498598 7.388447 7.386110 2.867387 21 H 6.097237 4.744436 6.725127 6.580265 2.014611 22 H 6.778499 5.473128 7.215155 7.475609 3.161507 23 H 7.791763 6.454322 8.384967 8.316861 3.750358 24 H 8.730599 7.624012 9.357090 9.366606 5.178211 25 H 8.435820 7.261727 9.183766 8.894400 4.576684 26 H 8.599415 7.782511 9.348971 9.155246 5.730724 27 H 8.883706 7.972918 9.743476 9.268933 5.646746 28 H 6.198812 5.123329 7.072880 6.513867 2.650688 16 17 18 19 20 16 O 0.000000 17 C 1.423484 0.000000 18 C 2.331524 1.537095 0.000000 19 N 2.345336 2.438187 1.513430 0.000000 20 C 3.631098 3.625242 2.324755 1.461447 0.000000 21 H 3.844675 4.161881 3.096260 2.069742 1.093745 22 H 4.382919 4.366968 3.035797 2.052058 1.093410 23 H 4.156811 3.849479 2.411293 2.220033 1.084902 24 H 3.217604 2.204677 1.089974 2.153126 2.758629 25 H 2.891984 2.137852 1.089683 2.156563 2.393748 26 H 2.050607 1.092765 2.213098 3.047670 4.339774 27 H 2.074211 1.093708 2.193459 3.304743 4.277983 28 H 2.076713 2.791495 2.603803 2.085940 2.552785 21 22 23 24 25 21 H 0.000000 22 H 1.759887 0.000000 23 H 1.757794 1.756928 0.000000 24 H 3.736826 3.156509 2.701982 0.000000 25 H 3.013710 3.293591 2.069257 1.769831 0.000000 26 H 4.988880 4.898688 4.613963 2.431290 3.007604 27 H 4.731242 5.139296 4.291465 2.835917 2.301643 28 H 2.256677 3.515250 3.039153 3.658549 2.566894 26 27 28 26 H 0.000000 27 H 1.776950 0.000000 28 H 3.767631 3.154701 0.000000 Stoichiometry C11H13NO3 Framework group C1[X(C11H13NO3)] Deg. of freedom 78 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 -1.710898 -0.069812 0.445061 2 6 0 -0.238398 -0.305511 0.214530 3 6 0 0.643069 0.784142 0.359163 4 6 0 1.978696 0.545221 0.151978 5 6 0 2.459178 -0.713530 -0.180989 6 6 0 1.619386 -1.791137 -0.321542 7 6 0 0.249587 -1.564150 -0.114768 8 1 0 -0.447085 -2.385523 -0.202457 9 1 0 1.997411 -2.771758 -0.578932 10 8 0 3.821862 -0.655142 -0.359574 11 6 0 4.208199 0.642989 0.105065 12 8 0 3.022224 1.441105 0.193364 13 1 0 4.895850 1.093867 -0.609020 14 1 0 4.660313 0.553089 1.099767 15 1 0 0.284265 1.772602 0.614315 16 8 0 -2.391724 -1.332263 0.450420 17 6 0 -3.751795 -1.119631 0.088066 18 6 0 -3.803838 0.370040 -0.287213 19 7 0 -2.373818 0.785506 -0.557217 20 6 0 -2.398992 2.222303 -0.291118 21 1 0 -1.611073 2.432302 0.437827 22 1 0 -2.109438 2.706890 -1.227537 23 1 0 -3.305946 2.703831 0.058992 24 1 0 -4.430431 0.568779 -1.156654 25 1 0 -4.210719 0.913089 0.565403 26 1 0 -3.997105 -1.787288 -0.741508 27 1 0 -4.409439 -1.350646 0.930878 28 1 0 -1.843940 0.417075 1.426373 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5919428 0.3283111 0.2807178 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 513 symmetry adapted cartesian basis functions of A symmetry. There are 483 symmetry adapted basis functions of A symmetry. 483 basis functions, 734 primitive gaussians, 513 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1002.6432786660 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 483 RedAO= T EigKep= 2.17D-06 NBF= 483 NBsUse= 481 1.00D-06 EigRej= 8.97D-07 NBFU= 481 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385381/Gau-570390.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999988 -0.001053 0.000077 0.004796 Ang= -0.56 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) = -707.558637833 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0039 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 -0.001053661 0.010593176 0.005669650 2 6 0.002345474 -0.001657396 0.001639565 3 6 -0.001608880 0.000110956 0.000695531 4 6 -0.000192755 -0.000123830 0.000207689 5 6 0.000205718 0.000015764 -0.000400014 6 6 0.000227482 -0.000022288 -0.000301137 7 6 -0.000240031 -0.000365794 0.000789875 8 1 0.000414320 -0.000221229 0.000473020 9 1 -0.000030673 -0.000027699 -0.000000164 10 8 0.000302815 0.000025382 0.000505941 11 6 -0.000252849 -0.000069706 -0.000047044 12 8 0.000415064 -0.000041323 0.000149588 13 1 0.000007551 -0.000014816 0.000001938 14 1 0.000013862 0.000051071 -0.000005667 15 1 -0.000073134 0.000894067 0.002351222 16 8 0.013524152 -0.002932414 0.005761575 17 6 0.005368332 -0.008692652 0.002027592 18 6 -0.018101192 -0.007776803 0.003091136 19 7 -0.028101385 0.011657876 -0.053522228 20 6 0.018168545 -0.009098124 0.044436037 21 1 0.007185371 -0.002363008 -0.003592399 22 1 0.006578622 0.001427463 -0.001795301 23 1 -0.009881526 0.003412947 -0.007201673 24 1 0.000766405 -0.000692707 -0.000209741 25 1 0.004898794 0.001232394 -0.001714092 26 1 0.000373684 -0.000321934 0.000519743 27 1 0.000392532 0.000036189 -0.000170848 28 1 -0.001652637 0.004964440 0.000640203 ------------------------------------------------------------------- Cartesian Forces: Max 0.053522228 RMS 0.009395125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023394281 RMS 0.004291976 Search for a local minimum. Step number 2 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.26D-02 DEPred=-6.78D-02 R= 6.28D-01 TightC=F SS= 1.41D+00 RLast= 4.43D-01 DXNew= 5.0454D-01 1.3279D+00 Trust test= 6.28D-01 RLast= 4.43D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00585 0.00664 0.01280 0.01495 0.01543 Eigenvalues --- 0.01692 0.02074 0.02112 0.02156 0.02191 Eigenvalues --- 0.02222 0.02249 0.02305 0.02337 0.03619 Eigenvalues --- 0.03971 0.05316 0.05562 0.05779 0.06010 Eigenvalues --- 0.06382 0.06802 0.07572 0.08336 0.08433 Eigenvalues --- 0.08680 0.09108 0.10013 0.11063 0.11240 Eigenvalues --- 0.11698 0.11930 0.12434 0.15287 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16221 0.17670 Eigenvalues --- 0.21029 0.22450 0.23470 0.23673 0.24536 Eigenvalues --- 0.24839 0.24963 0.25690 0.26892 0.31537 Eigenvalues --- 0.33728 0.34093 0.34299 0.34394 0.34496 Eigenvalues --- 0.34515 0.34767 0.34809 0.34813 0.34919 Eigenvalues --- 0.34931 0.35676 0.35750 0.35910 0.36973 Eigenvalues --- 0.37071 0.39074 0.39332 0.39490 0.41882 Eigenvalues --- 0.42065 0.45026 0.46849 0.46861 0.48773 Eigenvalues --- 0.49603 0.49982 0.56166 RFO step: Lambda=-2.80748594D-02 EMin= 5.84512854D-03 Quartic linear search produced a step of 0.42583. Iteration 1 RMS(Cart)= 0.07545158 RMS(Int)= 0.00450184 Iteration 2 RMS(Cart)= 0.00970801 RMS(Int)= 0.00222281 Iteration 3 RMS(Cart)= 0.00006547 RMS(Int)= 0.00222248 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00222248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85152 0.00608 0.00100 0.02319 0.02420 2.87571 R2 2.71051 -0.01334 -0.00605 -0.03456 -0.04131 2.66920 R3 2.78733 0.00849 0.01147 0.01173 0.02515 2.81247 R4 2.08533 0.00261 0.00325 0.00550 0.00875 2.09408 R5 2.66260 0.00121 0.00049 0.00310 0.00360 2.66620 R6 2.62579 0.00099 -0.00005 0.00299 0.00295 2.62875 R7 2.59375 0.00017 -0.00007 0.00053 0.00045 2.59421 R8 2.04483 -0.00124 -0.00044 -0.00389 -0.00433 2.04050 R9 2.62270 -0.00103 -0.00032 -0.00275 -0.00307 2.61962 R10 2.60019 0.00041 0.00002 0.00101 0.00104 2.60123 R11 2.59536 -0.00061 -0.00017 -0.00156 -0.00174 2.59362 R12 2.59946 0.00046 0.00003 0.00110 0.00113 2.60059 R13 2.65278 -0.00008 -0.00020 0.00007 -0.00013 2.65265 R14 2.04472 0.00003 -0.00001 0.00011 0.00010 2.04482 R15 2.04204 -0.00060 -0.00007 -0.00205 -0.00212 2.03992 R16 2.70587 -0.00022 -0.00006 -0.00049 -0.00055 2.70532 R17 2.70655 0.00000 0.00001 0.00015 0.00017 2.70671 R18 2.05804 0.00001 -0.00001 0.00007 0.00006 2.05810 R19 2.07175 0.00005 0.00001 0.00017 0.00018 2.07193 R20 2.68999 0.00266 -0.00661 0.02695 0.01917 2.70916 R21 2.90469 -0.00854 -0.01063 -0.02030 -0.03117 2.87352 R22 2.06503 -0.00009 0.00000 -0.00036 -0.00035 2.06467 R23 2.06681 0.00007 0.00005 0.00021 0.00026 2.06707 R24 2.85997 -0.00304 0.03554 -0.07180 -0.03616 2.82381 R25 2.05975 0.00064 0.00080 0.00127 0.00207 2.06183 R26 2.05920 0.00446 -0.00241 0.01988 0.01748 2.07668 R27 2.76174 0.01551 0.04945 -0.02388 0.02556 2.78730 R28 2.06688 -0.00050 0.00301 -0.00596 -0.00295 2.06393 R29 2.06625 0.00022 0.00274 -0.00294 -0.00019 2.06605 R30 2.05017 0.00384 -0.00410 0.01979 0.01569 2.06586 A1 1.90316 -0.00070 -0.01698 0.00989 -0.00859 1.89458 A2 2.01014 0.00198 -0.00573 0.00058 -0.00795 2.00219 A3 1.89909 -0.00133 -0.00005 0.00927 0.00916 1.90824 A4 1.87506 -0.00698 0.00728 -0.07657 -0.06762 1.80744 A5 1.90476 0.00307 0.01147 -0.00145 0.00974 1.91451 A6 1.86945 0.00417 0.00598 0.05804 0.06376 1.93320 A7 2.06463 0.00528 0.00328 0.02185 0.02512 2.08975 A8 2.11812 -0.00248 -0.00244 -0.00931 -0.01176 2.10636 A9 2.10034 -0.00280 -0.00084 -0.01253 -0.01335 2.08699 A10 2.04728 0.00132 0.00039 0.00687 0.00726 2.05454 A11 2.12141 0.00138 0.00165 0.00931 0.01095 2.13236 A12 2.11445 -0.00270 -0.00204 -0.01611 -0.01817 2.09629 A13 2.13055 0.00032 0.00002 0.00106 0.00108 2.13163 A14 2.23969 -0.00032 -0.00010 -0.00082 -0.00092 2.23877 A15 1.91259 -0.00000 0.00008 -0.00020 -0.00012 1.91247 A16 2.12291 -0.00057 -0.00013 -0.00346 -0.00361 2.11930 A17 1.91304 0.00022 0.00001 0.00109 0.00110 1.91415 A18 2.24690 0.00035 0.00012 0.00240 0.00254 2.24943 A19 2.04285 0.00039 0.00006 0.00124 0.00130 2.04415 A20 2.11977 -0.00018 -0.00001 -0.00053 -0.00054 2.11923 A21 2.12057 -0.00021 -0.00005 -0.00071 -0.00076 2.11981 A22 2.12241 0.00133 0.00050 0.00680 0.00729 2.12970 A23 2.07297 -0.00046 -0.00028 -0.00179 -0.00208 2.07089 A24 2.08776 -0.00087 -0.00022 -0.00495 -0.00517 2.08258 A25 1.83759 -0.00015 -0.00001 -0.00088 -0.00089 1.83670 A26 1.87736 -0.00002 -0.00002 0.00025 0.00023 1.87759 A27 1.91020 0.00002 0.00002 0.00011 0.00013 1.91033 A28 1.90852 0.00000 -0.00002 -0.00009 -0.00011 1.90841 A29 1.90982 0.00001 -0.00001 -0.00002 -0.00003 1.90978 A30 1.90842 -0.00002 -0.00001 -0.00028 -0.00029 1.90812 A31 1.94816 0.00001 0.00004 0.00004 0.00008 1.94824 A32 1.83726 -0.00005 -0.00006 -0.00012 -0.00018 1.83707 A33 1.89768 0.00453 0.01234 0.01644 0.02848 1.92616 A34 1.81240 0.00205 -0.00642 0.03467 0.02826 1.84066 A35 1.89280 -0.00036 0.00114 -0.00992 -0.00974 1.88306 A36 1.92495 -0.00092 0.00193 -0.00713 -0.00419 1.92076 A37 1.98142 -0.00079 0.00422 -0.01105 -0.00668 1.97474 A38 1.95248 -0.00063 -0.00123 -0.00844 -0.00986 1.94262 A39 1.89755 0.00064 0.00028 0.00246 0.00266 1.90020 A40 1.85211 -0.00448 0.01208 -0.07299 -0.06033 1.79178 A41 1.97243 0.00253 -0.00291 0.01684 0.01132 1.98375 A42 1.88030 0.00234 -0.01930 0.06545 0.04722 1.92752 A43 1.92925 0.00074 -0.00461 0.01427 0.01064 1.93989 A44 1.93435 0.00005 0.01288 -0.01887 -0.00603 1.92833 A45 1.89506 -0.00115 0.00223 -0.00480 -0.00346 1.89161 A46 1.71555 0.00542 -0.01893 0.10551 0.08612 1.80167 A47 2.04218 -0.00726 -0.00625 -0.02742 -0.05161 1.99057 A48 1.79377 0.01178 0.09226 0.06918 0.16250 1.95627 A49 1.87308 0.01507 0.02437 0.08279 0.10395 1.97703 A50 1.84961 0.01313 0.01955 0.07771 0.09392 1.94353 A51 2.10542 -0.02339 0.00076 -0.18272 -0.17909 1.92633 A52 1.87016 -0.00610 -0.01723 0.00047 -0.02537 1.84479 A53 1.87752 0.00034 -0.01410 0.01037 -0.00117 1.87635 A54 1.87659 0.00196 -0.01450 0.02683 0.01504 1.89163 D1 -2.98841 -0.00268 -0.00313 0.00189 -0.00007 -2.98848 D2 0.13833 -0.00268 -0.00288 0.00241 0.00069 0.13902 D3 1.18598 0.00556 0.00468 0.09349 0.09708 1.28306 D4 -1.97047 0.00556 0.00493 0.09400 0.09784 -1.87263 D5 -0.91250 -0.00016 0.00081 0.01128 0.01201 -0.90049 D6 2.21425 -0.00016 0.00105 0.01179 0.01277 2.22702 D7 -2.70711 0.00538 0.01757 0.08588 0.10202 -2.60510 D8 -0.51756 0.00286 0.00437 0.04327 0.04733 -0.47023 D9 1.50371 0.00560 0.02059 0.06974 0.09031 1.59402 D10 2.80421 -0.00569 -0.03449 -0.04461 -0.07748 2.72673 D11 -1.57704 0.00889 0.06024 0.08944 0.14748 -1.42956 D12 0.68015 -0.00089 -0.01420 -0.00057 -0.01498 0.66517 D13 2.58209 0.01370 0.08054 0.13347 0.20998 2.79207 D14 -1.36432 -0.00305 -0.03379 0.01030 -0.02174 -1.38606 D15 0.53762 0.01153 0.06094 0.14434 0.20322 0.74084 D16 3.13549 0.00013 0.00018 0.00434 0.00451 3.14000 D17 -0.01556 0.00044 0.00054 0.01264 0.01324 -0.00232 D18 0.00859 0.00013 -0.00005 0.00381 0.00375 0.01234 D19 3.14072 0.00044 0.00031 0.01211 0.01248 -3.12998 D20 -3.13401 -0.00021 -0.00018 -0.00500 -0.00515 -3.13916 D21 -0.00317 0.00001 0.00009 0.00093 0.00104 -0.00213 D22 -0.00757 -0.00014 0.00011 -0.00419 -0.00407 -0.01164 D23 3.12327 0.00009 0.00037 0.00174 0.00212 3.12540 D24 -0.00505 -0.00006 -0.00003 -0.00139 -0.00144 -0.00648 D25 3.10482 0.00002 0.00007 0.00046 0.00050 3.10532 D26 -3.13722 -0.00039 -0.00041 -0.00980 -0.01015 3.13582 D27 -0.02735 -0.00031 -0.00032 -0.00795 -0.00821 -0.03556 D28 0.00022 -0.00003 0.00004 -0.00089 -0.00085 -0.00063 D29 3.11629 0.00001 0.00003 0.00026 0.00029 3.11658 D30 -3.11496 -0.00009 -0.00003 -0.00242 -0.00244 -3.11740 D31 0.00112 -0.00005 -0.00005 -0.00126 -0.00130 -0.00019 D32 2.99580 -0.00003 -0.00003 -0.00045 -0.00048 2.99532 D33 -0.17433 0.00005 0.00006 0.00123 0.00128 -0.17305 D34 0.00114 0.00003 0.00002 0.00064 0.00066 0.00180 D35 -3.13903 -0.00001 -0.00014 -0.00015 -0.00028 -3.13931 D36 -3.10963 -0.00002 0.00004 -0.00071 -0.00067 -3.11030 D37 0.03338 -0.00006 -0.00012 -0.00150 -0.00161 0.03177 D38 0.17266 0.00003 0.00003 0.00072 0.00074 0.17341 D39 -2.99679 0.00007 0.00001 0.00188 0.00188 -2.99491 D40 0.00256 0.00007 -0.00009 0.00193 0.00185 0.00441 D41 -3.12820 -0.00016 -0.00035 -0.00407 -0.00440 -3.13259 D42 -3.14046 0.00010 0.00007 0.00272 0.00279 -3.13766 D43 0.01197 -0.00012 -0.00020 -0.00328 -0.00346 0.00852 D44 -0.27853 0.00002 0.00001 0.00011 0.00013 -0.27840 D45 -2.35191 0.00001 0.00003 -0.00007 -0.00004 -2.35195 D46 1.79224 -0.00001 -0.00002 -0.00013 -0.00015 1.79209 D47 0.27916 -0.00003 -0.00005 -0.00071 -0.00076 0.27840 D48 2.35278 -0.00001 -0.00005 -0.00044 -0.00049 2.35230 D49 -1.79169 -0.00001 -0.00001 -0.00059 -0.00060 -1.79228 D50 0.10295 0.00020 -0.00705 -0.00861 -0.01594 0.08702 D51 2.21547 0.00022 -0.00504 -0.00765 -0.01334 2.20212 D52 -1.99159 0.00024 -0.00290 -0.01486 -0.01838 -2.00998 D53 0.32887 0.00042 0.00403 -0.00217 -0.00025 0.32863 D54 2.44592 -0.00017 0.00471 -0.02354 -0.02044 2.42548 D55 -1.74375 0.00152 -0.00797 0.02495 0.01624 -1.72750 D56 -1.72304 -0.00003 0.00447 -0.00615 -0.00264 -1.72568 D57 0.39400 -0.00061 0.00516 -0.02752 -0.02283 0.37118 D58 2.48753 0.00108 -0.00752 0.02097 0.01386 2.50138 D59 2.40464 0.00022 0.00183 0.00572 0.00654 2.41117 D60 -1.76151 -0.00037 0.00251 -0.01564 -0.01365 -1.77516 D61 0.33202 0.00133 -0.01017 0.03285 0.02303 0.35505 D62 -0.60269 0.00007 0.00552 -0.00745 0.00001 -0.60267 D63 -2.70127 0.00239 -0.00756 -0.03562 -0.05122 -2.75248 D64 -2.74724 -0.00062 0.00408 0.00986 0.01763 -2.72962 D65 1.43736 0.00171 -0.00899 -0.01831 -0.03360 1.40376 D66 1.43394 0.00031 -0.00410 0.01886 0.01894 1.45288 D67 -0.66463 0.00263 -0.01718 -0.00931 -0.03229 -0.69693 D68 0.34475 -0.00821 -0.01454 -0.10740 -0.12539 0.21936 D69 2.33866 -0.00215 -0.01541 -0.03265 -0.04275 2.29591 D70 -1.81107 -0.00457 -0.01752 -0.05772 -0.07442 -1.88549 D71 2.20100 0.00246 0.01427 0.04860 0.05764 2.25863 D72 -2.08828 0.00852 0.01340 0.12335 0.14028 -1.94800 D73 0.04518 0.00610 0.01129 0.09828 0.10860 0.15378 Item Value Threshold Converged? Maximum Force 0.023394 0.000450 NO RMS Force 0.004292 0.000300 NO Maximum Displacement 0.261068 0.001800 NO RMS Displacement 0.077836 0.001200 NO Predicted change in Energy=-1.030526D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064749 0.141104 -0.085412 2 6 0 0.070834 0.078653 1.435056 3 6 0 1.297698 0.100953 2.131420 4 6 0 1.254817 0.044574 3.502387 5 6 0 0.059158 -0.024398 4.200467 6 6 0 -1.149386 -0.039069 3.550139 7 6 0 -1.122165 0.016535 2.147784 8 1 0 -2.052627 0.015537 1.600510 9 1 0 -2.082725 -0.090806 4.095192 10 8 0 0.314707 -0.102150 5.550470 11 6 0 1.715991 0.158824 5.683727 12 8 0 2.308315 0.013015 4.387785 13 1 0 2.156571 -0.565937 6.366918 14 1 0 1.862079 1.186812 6.035902 15 1 0 2.247513 0.159369 1.621144 16 8 0 -1.267794 0.308319 -0.522977 17 6 0 -1.454005 -0.310664 -1.802614 18 6 0 -0.140375 -1.012940 -2.108245 19 7 0 0.499405 -1.111527 -0.761443 20 6 0 1.963151 -1.268461 -0.852939 21 1 0 2.512903 -0.561768 -0.227458 22 1 0 2.278382 -2.262236 -0.523754 23 1 0 2.297599 -1.124542 -1.883729 24 1 0 -0.265380 -1.999205 -2.557792 25 1 0 0.474543 -0.400325 -2.782209 26 1 0 -2.299892 -0.997618 -1.723276 27 1 0 -1.683800 0.448017 -2.556337 28 1 0 0.678285 1.001206 -0.419735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521762 0.000000 3 C 2.536951 1.410892 0.000000 4 C 3.781253 2.382611 1.372795 0.000000 5 C 4.289076 2.767354 2.414674 1.386245 0.000000 6 C 3.837162 2.444661 2.832065 2.406132 1.372487 7 C 2.532083 1.391073 2.421390 2.736015 2.368692 8 H 2.709498 2.130832 3.393205 3.815385 3.349777 9 H 4.705621 3.426784 3.914132 3.392482 2.145496 10 O 5.646663 4.126596 3.563344 2.258313 1.376175 11 C 6.000822 4.556772 3.577317 2.232483 2.231306 12 O 5.005944 3.705298 2.473916 1.376511 2.257254 13 H 6.819691 5.393427 4.372853 3.064543 3.063644 14 H 6.464857 5.060075 4.091771 2.844675 2.843655 15 H 2.770762 2.186110 1.079788 2.130187 3.387562 16 O 1.412479 2.382975 3.697375 4.757803 4.917563 17 C 2.336556 3.599890 4.818498 5.967155 6.197466 18 C 2.337894 3.713646 4.613412 5.877421 6.388808 19 N 1.488297 2.534721 3.236671 4.481904 5.098648 20 C 2.485941 3.260445 3.350302 4.603766 5.541642 21 H 2.551012 3.022879 2.735001 3.982734 5.090791 22 H 3.296719 3.766957 3.687323 4.751722 5.679008 23 H 3.133915 4.173787 4.315445 5.609320 6.575589 24 H 3.286727 4.513687 5.370530 6.573720 7.048351 25 H 2.780969 4.263534 5.007256 6.348457 7.005114 26 H 3.093674 4.093136 5.385926 6.405441 6.450039 27 H 3.042547 4.375659 5.566404 6.745841 6.993960 28 H 1.108140 2.158785 2.775341 4.078060 4.772991 6 7 8 9 10 6 C 0.000000 7 C 1.403721 0.000000 8 H 2.149390 1.079477 0.000000 9 H 1.082072 2.174073 2.497128 0.000000 10 O 2.479692 3.695532 4.606550 2.804576 0.000000 11 C 3.577952 4.536327 5.558387 4.125046 1.431594 12 O 3.558098 4.097048 5.175589 4.402002 2.310751 13 H 4.375064 5.374986 6.385460 4.833024 2.067401 14 H 4.092765 5.039119 6.030714 4.578225 2.071575 15 H 3.911435 3.413573 4.302594 4.993442 4.386767 16 O 4.089618 2.690597 2.282736 4.706474 6.289639 17 C 5.368289 3.977791 3.470736 5.935296 7.565690 18 C 5.829566 4.487484 4.297597 6.565491 7.726095 19 N 4.739032 3.516478 3.655402 5.594298 6.394779 20 C 5.530496 4.491629 4.877965 6.499229 6.714261 21 H 5.287326 4.380631 4.951648 6.326682 6.199013 22 H 5.769633 4.888111 5.334640 6.713346 6.739302 23 H 6.525862 5.408321 5.688951 7.483538 7.761730 24 H 6.475370 5.190350 4.954282 7.155901 8.347408 25 H 6.547235 5.198854 5.076195 7.343981 8.339543 26 H 5.481915 4.171409 3.483558 5.892710 7.781091 27 H 6.149138 4.757138 4.195527 6.685230 8.367618 28 H 4.492488 3.286845 3.537063 5.403724 6.082181 11 12 13 14 15 11 C 0.000000 12 O 1.432332 0.000000 13 H 1.089100 2.067651 0.000000 14 H 1.096416 2.072008 1.807878 0.000000 15 H 4.097205 2.771176 4.801740 4.549097 0.000000 16 O 6.888287 6.082051 7.743465 7.320297 4.120295 17 C 8.143377 7.251266 8.935473 8.641827 5.064019 18 C 8.095304 7.017625 8.792278 8.670401 4.580902 19 N 6.680875 5.572369 7.338760 7.303639 3.216797 20 C 6.695240 5.406154 7.256534 7.314008 2.870653 21 H 6.008031 4.655395 6.603998 6.535349 2.001950 22 H 6.686601 5.413028 7.097438 7.422825 3.235075 23 H 7.697512 6.373856 8.270738 8.261513 3.732972 24 H 8.746745 7.675544 9.357914 9.408951 5.332690 25 H 8.574725 7.412312 9.303933 9.066605 4.779769 26 H 8.504609 7.720234 9.246494 9.071857 5.762175 27 H 8.918568 8.021660 9.767345 9.324465 5.743682 28 H 6.248095 5.171631 7.120388 6.565902 2.708570 16 17 18 19 20 16 O 0.000000 17 C 1.433626 0.000000 18 C 2.351568 1.520600 0.000000 19 N 2.279435 2.353982 1.494294 0.000000 20 C 3.610280 3.673719 2.462906 1.474975 0.000000 21 H 3.890765 4.275573 3.283413 2.154425 1.092185 22 H 4.379854 4.401684 3.149879 2.131991 1.093308 23 H 4.076367 3.839727 2.450832 2.119716 1.093205 24 H 3.235734 2.198703 1.091072 2.144700 2.899459 25 H 2.939735 2.164935 1.098931 2.142410 2.586831 26 H 2.052173 1.092578 2.193616 2.962122 4.359402 27 H 2.080175 1.093846 2.171944 3.228034 4.375856 28 H 2.068327 2.860073 2.752827 2.147650 2.643848 21 22 23 24 25 21 H 0.000000 22 H 1.741948 0.000000 23 H 1.762471 1.773203 0.000000 24 H 3.900710 3.267601 2.790745 0.000000 25 H 3.272266 3.438192 2.157611 1.776026 0.000000 26 H 5.058699 4.898847 4.602041 2.416368 3.029124 27 H 4.904656 5.213036 4.333229 2.828571 2.330053 28 H 2.417784 3.636094 3.047008 3.803191 2.754466 26 27 28 26 H 0.000000 27 H 1.778601 0.000000 28 H 3.816289 3.232728 0.000000 Stoichiometry C11H13NO3 Framework group C1[X(C11H13NO3)] Deg. of freedom 78 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 -1.729377 -0.030273 0.539541 2 6 0 -0.249986 -0.267158 0.272991 3 6 0 0.667466 0.793540 0.427318 4 6 0 1.992109 0.533347 0.177945 5 6 0 2.437404 -0.722101 -0.205770 6 6 0 1.569175 -1.774464 -0.355540 7 6 0 0.210805 -1.523924 -0.105554 8 1 0 -0.502099 -2.328440 -0.204502 9 1 0 1.917109 -2.754931 -0.653041 10 8 0 3.796690 -0.686726 -0.417779 11 6 0 4.221689 0.587346 0.077778 12 8 0 3.055478 1.406324 0.222001 13 1 0 4.900758 1.047142 -0.638876 14 1 0 4.696329 0.456074 1.057376 15 1 0 0.357313 1.782655 0.729640 16 8 0 -2.395483 -1.275581 0.514850 17 6 0 -3.742428 -1.111702 0.052068 18 6 0 -3.859045 0.351136 -0.346341 19 7 0 -2.431261 0.761674 -0.506980 20 6 0 -2.255494 2.220267 -0.375974 21 1 0 -1.468710 2.498600 0.328561 22 1 0 -1.972992 2.674484 -1.329495 23 1 0 -3.183333 2.686135 -0.033660 24 1 0 -4.420535 0.510463 -1.268178 25 1 0 -4.337844 0.930266 0.455538 26 1 0 -3.895915 -1.798050 -0.784051 27 1 0 -4.446532 -1.363513 0.850396 28 1 0 -1.852098 0.439168 1.535803 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6036326 0.3272857 0.2820535 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 513 symmetry adapted cartesian basis functions of A symmetry. There are 483 symmetry adapted basis functions of A symmetry. 483 basis functions, 734 primitive gaussians, 513 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1002.3769464143 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 483 RedAO= T EigKep= 1.01D-06 NBF= 483 NBsUse= 482 1.00D-06 EigRej= 5.65D-07 NBFU= 482 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385381/Gau-570390.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999985 0.003129 -0.000168 0.004541 Ang= 0.63 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) = -707.571059977 A.U. after 12 cycles NFock= 12 Conv=0.39D-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 -0.006162663 -0.009131027 -0.001416619 2 6 0.004429944 -0.001017142 0.001143423 3 6 -0.001727299 0.001136537 -0.000581659 4 6 -0.000674969 -0.000031647 0.000222685 5 6 0.000600207 -0.000142611 0.000319789 6 6 -0.000374174 0.000037061 -0.000821163 7 6 -0.000364279 -0.001139342 0.000252447 8 1 -0.000165904 -0.000029188 0.000013636 9 1 -0.000109182 0.000067722 -0.000146600 10 8 -0.000052443 0.000017027 0.000009347 11 6 -0.000071431 0.000067070 -0.000097124 12 8 0.000579979 -0.000098253 -0.000047921 13 1 0.000004346 -0.000005996 -0.000000503 14 1 0.000026166 -0.000005072 0.000008239 15 1 0.000641984 0.001061538 0.000284400 16 8 -0.001904707 0.005467837 -0.004152481 17 6 -0.001345244 0.000041424 0.001408202 18 6 0.007495449 -0.000255031 0.013724031 19 7 0.002937109 0.009570732 -0.007820510 20 6 -0.001089563 -0.005225176 0.000994591 21 1 -0.003713032 0.001340355 -0.001730216 22 1 -0.001992894 -0.000821633 -0.001829768 23 1 0.002661620 0.000142904 -0.000533848 24 1 0.000067316 -0.000175979 0.001212619 25 1 0.000586028 -0.000050268 -0.001418261 26 1 0.000534723 -0.000017960 0.000323218 27 1 -0.001097243 0.000364865 0.000997582 28 1 0.000280155 -0.001168746 -0.000317535 ------------------------------------------------------------------- Cartesian Forces: Max 0.013724031 RMS 0.002860682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013009451 RMS 0.001627914 Search for a local minimum. Step number 3 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.24D-02 DEPred=-1.03D-02 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 5.79D-01 DXNew= 8.4853D-01 1.7374D+00 Trust test= 1.21D+00 RLast= 5.79D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00597 0.00654 0.01254 0.01494 0.01535 Eigenvalues --- 0.01694 0.02073 0.02113 0.02157 0.02189 Eigenvalues --- 0.02218 0.02249 0.02305 0.02337 0.03099 Eigenvalues --- 0.03817 0.04547 0.05587 0.05776 0.05968 Eigenvalues --- 0.06315 0.07570 0.07620 0.07778 0.08287 Eigenvalues --- 0.08726 0.08947 0.10012 0.11170 0.11555 Eigenvalues --- 0.11699 0.11931 0.12519 0.15925 0.16000 Eigenvalues --- 0.16000 0.16000 0.16089 0.16780 0.17445 Eigenvalues --- 0.21303 0.22447 0.23432 0.23670 0.24516 Eigenvalues --- 0.24832 0.24879 0.26524 0.27125 0.31618 Eigenvalues --- 0.33737 0.34093 0.34198 0.34395 0.34497 Eigenvalues --- 0.34544 0.34791 0.34809 0.34834 0.34919 Eigenvalues --- 0.34933 0.35685 0.35750 0.35912 0.36955 Eigenvalues --- 0.37074 0.39094 0.39334 0.40284 0.41918 Eigenvalues --- 0.42052 0.45031 0.46850 0.46860 0.48772 Eigenvalues --- 0.49600 0.49982 0.53948 RFO step: Lambda=-3.55155911D-03 EMin= 5.96999567D-03 Quartic linear search produced a step of -0.04885. Iteration 1 RMS(Cart)= 0.10271161 RMS(Int)= 0.00302706 Iteration 2 RMS(Cart)= 0.00504724 RMS(Int)= 0.00020641 Iteration 3 RMS(Cart)= 0.00001122 RMS(Int)= 0.00020636 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87571 0.00057 -0.00118 0.00477 0.00359 2.87930 R2 2.66920 0.00127 0.00202 -0.00057 0.00140 2.67060 R3 2.81247 -0.00314 -0.00123 -0.00913 -0.01030 2.80218 R4 2.09408 -0.00066 -0.00043 -0.00116 -0.00159 2.09249 R5 2.66620 -0.00103 -0.00018 -0.00182 -0.00199 2.66421 R6 2.62875 0.00035 -0.00014 0.00106 0.00092 2.62967 R7 2.59421 0.00010 -0.00002 0.00025 0.00023 2.59444 R8 2.04050 0.00049 0.00021 0.00077 0.00098 2.04149 R9 2.61962 -0.00023 0.00015 -0.00080 -0.00065 2.61898 R10 2.60123 0.00026 -0.00005 0.00065 0.00060 2.60183 R11 2.59362 0.00053 0.00008 0.00083 0.00092 2.59454 R12 2.60059 -0.00003 -0.00006 0.00005 -0.00000 2.60059 R13 2.65265 -0.00065 0.00001 -0.00132 -0.00132 2.65133 R14 2.04482 0.00002 -0.00000 0.00006 0.00005 2.04487 R15 2.03992 0.00014 0.00010 0.00008 0.00019 2.04010 R16 2.70532 0.00013 0.00003 0.00024 0.00026 2.70558 R17 2.70671 0.00004 -0.00001 0.00013 0.00013 2.70684 R18 2.05810 0.00001 -0.00000 0.00003 0.00002 2.05812 R19 2.07193 0.00000 -0.00001 0.00002 0.00002 2.07194 R20 2.70916 -0.00414 -0.00094 -0.00268 -0.00382 2.70534 R21 2.87352 0.00242 0.00152 0.00719 0.00865 2.88217 R22 2.06467 -0.00038 0.00002 -0.00107 -0.00106 2.06362 R23 2.06707 -0.00020 -0.00001 -0.00053 -0.00054 2.06653 R24 2.82381 -0.01301 0.00177 -0.04739 -0.04538 2.77843 R25 2.06183 -0.00035 -0.00010 -0.00078 -0.00089 2.06094 R26 2.07668 0.00117 -0.00085 0.00588 0.00503 2.08171 R27 2.78730 -0.00342 -0.00125 -0.01174 -0.01299 2.77431 R28 2.06393 -0.00199 0.00014 -0.00622 -0.00608 2.05785 R29 2.06605 -0.00038 0.00001 -0.00148 -0.00147 2.06458 R30 2.06586 0.00134 -0.00077 0.00634 0.00557 2.07143 A1 1.89458 0.00054 0.00042 0.01623 0.01667 1.91124 A2 2.00219 -0.00141 0.00039 -0.00255 -0.00234 1.99985 A3 1.90824 0.00041 -0.00045 -0.00381 -0.00420 1.90405 A4 1.80744 0.00288 0.00330 0.00745 0.01075 1.81819 A5 1.91451 -0.00155 -0.00048 -0.01594 -0.01642 1.89808 A6 1.93320 -0.00081 -0.00311 -0.00131 -0.00434 1.92886 A7 2.08975 0.00138 -0.00123 0.00806 0.00681 2.09656 A8 2.10636 -0.00149 0.00057 -0.00669 -0.00614 2.10022 A9 2.08699 0.00010 0.00065 -0.00150 -0.00086 2.08613 A10 2.05454 -0.00004 -0.00035 0.00061 0.00023 2.05477 A11 2.13236 0.00057 -0.00053 0.00458 0.00401 2.13637 A12 2.09629 -0.00053 0.00089 -0.00518 -0.00432 2.09197 A13 2.13163 0.00018 -0.00005 0.00082 0.00076 2.13239 A14 2.23877 -0.00038 0.00004 -0.00150 -0.00146 2.23731 A15 1.91247 0.00020 0.00001 0.00076 0.00077 1.91324 A16 2.11930 -0.00025 0.00018 -0.00121 -0.00104 2.11826 A17 1.91415 -0.00000 -0.00005 0.00003 -0.00002 1.91413 A18 2.24943 0.00026 -0.00012 0.00130 0.00117 2.25060 A19 2.04415 -0.00008 -0.00006 -0.00005 -0.00012 2.04403 A20 2.11923 0.00023 0.00003 0.00111 0.00114 2.12037 A21 2.11981 -0.00015 0.00004 -0.00106 -0.00102 2.11879 A22 2.12970 0.00009 -0.00036 0.00121 0.00085 2.13055 A23 2.07089 0.00006 0.00010 0.00019 0.00029 2.07118 A24 2.08258 -0.00014 0.00025 -0.00138 -0.00113 2.08145 A25 1.83670 -0.00005 0.00004 -0.00034 -0.00030 1.83640 A26 1.87759 0.00012 -0.00001 0.00068 0.00067 1.87826 A27 1.91033 -0.00002 -0.00001 -0.00006 -0.00006 1.91027 A28 1.90841 -0.00002 0.00001 0.00000 0.00001 1.90842 A29 1.90978 -0.00005 0.00000 -0.00019 -0.00019 1.90960 A30 1.90812 -0.00003 0.00001 -0.00023 -0.00021 1.90791 A31 1.94824 -0.00001 -0.00000 -0.00018 -0.00018 1.94805 A32 1.83707 -0.00027 0.00001 -0.00088 -0.00087 1.83620 A33 1.92616 -0.00337 -0.00139 -0.00739 -0.00922 1.91694 A34 1.84066 -0.00089 -0.00138 0.00438 0.00270 1.84336 A35 1.88306 -0.00004 0.00048 -0.00395 -0.00318 1.87988 A36 1.92076 -0.00021 0.00020 -0.00767 -0.00759 1.91317 A37 1.97474 -0.00000 0.00033 -0.00240 -0.00206 1.97268 A38 1.94262 0.00144 0.00048 0.00904 0.00963 1.95225 A39 1.90020 -0.00036 -0.00013 -0.00004 -0.00022 1.89998 A40 1.79178 0.00295 0.00295 -0.00379 -0.00073 1.79105 A41 1.98375 -0.00126 -0.00055 -0.00663 -0.00715 1.97660 A42 1.92752 0.00005 -0.00231 0.01832 0.01578 1.94330 A43 1.93989 -0.00163 -0.00052 -0.01467 -0.01553 1.92436 A44 1.92833 -0.00044 0.00029 0.00920 0.00951 1.93784 A45 1.89161 0.00038 0.00017 -0.00179 -0.00149 1.89011 A46 1.80167 -0.00077 -0.00421 0.01791 0.01312 1.81479 A47 1.99057 0.00411 0.00252 0.03849 0.04113 2.03170 A48 1.95627 -0.00139 -0.00794 0.02161 0.01225 1.96852 A49 1.97703 -0.00471 -0.00508 -0.01706 -0.02202 1.95500 A50 1.94353 -0.00193 -0.00459 0.00053 -0.00391 1.93962 A51 1.92633 0.00411 0.00875 -0.00176 0.00683 1.93315 A52 1.84479 0.00395 0.00124 0.02365 0.02529 1.87008 A53 1.87635 -0.00043 0.00006 -0.00388 -0.00400 1.87235 A54 1.89163 -0.00091 -0.00073 -0.00025 -0.00111 1.89052 D1 -2.98848 0.00310 0.00000 0.16208 0.16210 -2.82638 D2 0.13902 0.00287 -0.00003 0.15115 0.15113 0.29015 D3 1.28306 -0.00002 -0.00474 0.14345 0.13872 1.42178 D4 -1.87263 -0.00025 -0.00478 0.13252 0.12775 -1.74488 D5 -0.90049 0.00179 -0.00059 0.15020 0.14959 -0.75090 D6 2.22702 0.00156 -0.00062 0.13927 0.13861 2.36563 D7 -2.60510 0.00101 -0.00498 0.03968 0.03449 -2.57061 D8 -0.47023 0.00122 -0.00231 0.04888 0.04641 -0.42381 D9 1.59402 0.00110 -0.00441 0.04392 0.03940 1.63342 D10 2.72673 0.00144 0.00379 -0.00070 0.00275 2.72948 D11 -1.42956 0.00150 -0.00720 0.05919 0.05227 -1.37729 D12 0.66517 -0.00036 0.00073 -0.02398 -0.02348 0.64170 D13 2.79207 -0.00030 -0.01026 0.03591 0.02604 2.81811 D14 -1.38606 0.00024 0.00106 -0.00886 -0.00817 -1.39423 D15 0.74084 0.00030 -0.00993 0.05102 0.04135 0.78219 D16 3.14000 0.00002 -0.00022 0.00078 0.00052 3.14052 D17 -0.00232 0.00038 -0.00065 0.01491 0.01425 0.01193 D18 0.01234 0.00026 -0.00018 0.01163 0.01145 0.02378 D19 -3.12998 0.00061 -0.00061 0.02576 0.02518 -3.10480 D20 -3.13916 -0.00002 0.00025 -0.00029 -0.00007 -3.13924 D21 -0.00213 0.00008 -0.00005 0.00490 0.00482 0.00269 D22 -0.01164 -0.00024 0.00020 -0.01113 -0.01092 -0.02256 D23 3.12540 -0.00014 -0.00010 -0.00594 -0.00603 3.11937 D24 -0.00648 -0.00011 0.00007 -0.00483 -0.00477 -0.01125 D25 3.10532 -0.00003 -0.00002 -0.00119 -0.00123 3.10409 D26 3.13582 -0.00046 0.00050 -0.01865 -0.01814 3.11768 D27 -0.03556 -0.00038 0.00040 -0.01501 -0.01460 -0.05016 D28 -0.00063 -0.00007 0.00004 -0.00310 -0.00305 -0.00368 D29 3.11658 0.00005 -0.00001 0.00170 0.00169 3.11827 D30 -3.11740 -0.00013 0.00012 -0.00609 -0.00597 -3.12337 D31 -0.00019 -0.00001 0.00006 -0.00129 -0.00123 -0.00142 D32 2.99532 -0.00005 0.00002 -0.00174 -0.00172 2.99360 D33 -0.17305 0.00002 -0.00006 0.00153 0.00147 -0.17158 D34 0.00180 0.00010 -0.00003 0.00394 0.00391 0.00571 D35 -3.13931 0.00012 0.00001 0.00460 0.00461 -3.13470 D36 -3.11030 -0.00004 0.00003 -0.00184 -0.00180 -3.11211 D37 0.03177 -0.00003 0.00008 -0.00118 -0.00110 0.03067 D38 0.17341 -0.00000 -0.00004 0.00049 0.00046 0.17387 D39 -2.99491 0.00012 -0.00009 0.00571 0.00562 -2.98929 D40 0.00441 0.00005 -0.00009 0.00321 0.00311 0.00751 D41 -3.13259 -0.00005 0.00021 -0.00202 -0.00182 -3.13441 D42 -3.13766 0.00004 -0.00014 0.00255 0.00241 -3.13526 D43 0.00852 -0.00006 0.00017 -0.00268 -0.00252 0.00600 D44 -0.27840 -0.00002 -0.00001 0.00032 0.00031 -0.27809 D45 -2.35195 -0.00002 0.00000 0.00018 0.00018 -2.35176 D46 1.79209 0.00001 0.00001 0.00044 0.00045 1.79254 D47 0.27840 -0.00003 0.00004 -0.00119 -0.00115 0.27725 D48 2.35230 -0.00001 0.00002 -0.00097 -0.00094 2.35135 D49 -1.79228 -0.00006 0.00003 -0.00145 -0.00143 -1.79371 D50 0.08702 -0.00034 0.00078 -0.04051 -0.03966 0.04736 D51 2.20212 -0.00084 0.00065 -0.04299 -0.04225 2.15987 D52 -2.00998 -0.00142 0.00090 -0.04973 -0.04863 -2.05861 D53 0.32863 0.00023 0.00001 0.01978 0.02022 0.34885 D54 2.42548 -0.00051 0.00100 -0.00375 -0.00247 2.42300 D55 -1.72750 -0.00089 -0.00079 0.00292 0.00227 -1.72523 D56 -1.72568 0.00084 0.00013 0.02312 0.02349 -1.70219 D57 0.37118 0.00010 0.00112 -0.00042 0.00079 0.37197 D58 2.50138 -0.00027 -0.00068 0.00625 0.00554 2.50693 D59 2.41117 0.00021 -0.00032 0.01807 0.01794 2.42911 D60 -1.77516 -0.00053 0.00067 -0.00547 -0.00476 -1.77992 D61 0.35505 -0.00090 -0.00113 0.00120 -0.00001 0.35504 D62 -0.60267 0.00085 -0.00000 0.00448 0.00438 -0.59830 D63 -2.75248 -0.00287 0.00250 -0.06531 -0.06227 -2.81475 D64 -2.72962 0.00142 -0.00086 0.02201 0.02088 -2.70874 D65 1.40376 -0.00230 0.00164 -0.04778 -0.04577 1.35799 D66 1.45288 0.00231 -0.00093 0.02781 0.02672 1.47960 D67 -0.69693 -0.00141 0.00158 -0.04198 -0.03992 -0.73685 D68 0.21936 -0.00070 0.00613 -0.03631 -0.03041 0.18896 D69 2.29591 -0.00021 0.00209 -0.01721 -0.01577 2.28014 D70 -1.88549 0.00013 0.00364 -0.01836 -0.01519 -1.90068 D71 2.25863 0.00012 -0.00282 0.02822 0.02608 2.28471 D72 -1.94800 0.00061 -0.00685 0.04733 0.04072 -1.90729 D73 0.15378 0.00095 -0.00531 0.04618 0.04130 0.19508 Item Value Threshold Converged? Maximum Force 0.013009 0.000450 NO RMS Force 0.001628 0.000300 NO Maximum Displacement 0.450053 0.001800 NO RMS Displacement 0.103394 0.001200 NO Predicted change in Energy=-2.128755D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091278 0.162877 -0.089379 2 6 0 0.101529 0.074590 1.431689 3 6 0 1.314019 0.202051 2.139687 4 6 0 1.266255 0.115937 3.509067 5 6 0 0.077653 -0.075789 4.195503 6 6 0 -1.120206 -0.185543 3.533582 7 6 0 -1.087055 -0.102243 2.133426 8 1 0 -2.009959 -0.177432 1.578380 9 1 0 -2.050176 -0.328964 4.067930 10 8 0 0.329976 -0.153044 5.546139 11 6 0 1.699983 0.235138 5.695321 12 8 0 2.312694 0.168535 4.402296 13 1 0 2.201758 -0.457345 6.369750 14 1 0 1.747096 1.265816 6.066307 15 1 0 2.258440 0.374094 1.644173 16 8 0 -1.223216 0.423581 -0.538077 17 6 0 -1.437744 -0.206550 -1.805518 18 6 0 -0.150196 -0.965288 -2.109997 19 7 0 0.469418 -1.092171 -0.782705 20 6 0 1.904691 -1.393123 -0.851611 21 1 0 2.490914 -0.734928 -0.212098 22 1 0 2.108063 -2.417835 -0.531892 23 1 0 2.278674 -1.270791 -1.874705 24 1 0 -0.323579 -1.951710 -2.541650 25 1 0 0.497598 -0.396651 -2.795943 26 1 0 -2.306439 -0.861086 -1.708266 27 1 0 -1.650885 0.553718 -2.562115 28 1 0 0.747970 0.995429 -0.408314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523662 0.000000 3 C 2.542708 1.409837 0.000000 4 C 3.785709 2.381974 1.372917 0.000000 5 C 4.291546 2.768006 2.414990 1.385903 0.000000 6 C 3.836005 2.445048 2.831717 2.405553 1.372971 7 C 2.529747 1.391559 2.420287 2.734603 2.368418 8 H 2.704149 2.131529 3.392330 3.814079 3.349297 9 H 4.702228 3.426727 3.913810 3.392489 2.146632 10 O 5.649412 4.127071 3.563475 2.258015 1.376174 11 C 6.004657 4.556248 3.576674 2.232047 2.231162 12 O 5.010975 3.704401 2.473434 1.376830 2.257846 13 H 6.823426 5.392436 4.372221 3.063874 3.063455 14 H 6.469210 5.060296 4.091148 2.844803 2.843739 15 H 2.783237 2.187949 1.080307 2.128123 3.386372 16 O 1.413220 2.399316 3.695545 4.761458 4.934411 17 C 2.327985 3.595540 4.827400 5.971635 6.190782 18 C 2.326792 3.699763 4.643965 5.894850 6.372005 19 N 1.482847 2.529865 3.305864 4.529215 5.095986 20 C 2.508107 3.258685 3.441124 4.658366 5.526916 21 H 2.565027 3.011065 2.791756 4.008844 5.068061 22 H 3.305044 3.754199 3.825133 4.843345 5.652965 23 H 3.166622 4.181178 4.383511 5.650930 6.566579 24 H 3.264539 4.480405 5.406971 6.588924 7.004949 25 H 2.793503 4.272214 5.038396 6.372342 7.011393 26 H 3.068932 4.066094 5.389315 6.398381 6.415223 27 H 3.049969 4.387594 5.569673 6.749860 7.003536 28 H 1.107297 2.156719 2.728034 4.048210 4.774093 6 7 8 9 10 6 C 0.000000 7 C 1.403023 0.000000 8 H 2.148149 1.079575 0.000000 9 H 1.082101 2.172857 2.494482 0.000000 10 O 2.480820 3.695561 4.606409 2.807343 0.000000 11 C 3.578205 4.535251 5.557255 4.126779 1.431733 12 O 3.558769 4.096264 5.174894 4.403855 2.311485 13 H 4.376433 5.374832 6.385463 4.836714 2.067487 14 H 4.091767 5.037017 6.028260 4.577785 2.071707 15 H 3.911305 3.414470 4.304386 4.993302 4.384312 16 O 4.118258 2.726162 2.336572 4.739777 6.305758 17 C 5.348576 3.955900 3.432060 5.906559 7.561386 18 C 5.779178 4.430484 4.205182 6.494737 7.714060 19 N 4.688200 3.450564 3.543837 5.519013 6.399663 20 C 5.462432 4.418977 4.765211 6.401194 6.704382 21 H 5.231838 4.324769 4.875907 6.253394 6.177826 22 H 5.650923 4.761792 5.141086 6.543141 6.725573 23 H 6.479176 5.362719 5.613519 7.412212 7.753433 24 H 6.376708 5.085250 4.792347 7.021466 8.311118 25 H 6.536417 5.186182 5.046840 7.321782 8.347322 26 H 5.416686 4.101383 3.370063 5.806312 7.751026 27 H 6.163250 4.774546 4.219859 6.700452 8.376581 28 H 4.519216 3.321542 3.595653 5.442462 6.078587 11 12 13 14 15 11 C 0.000000 12 O 1.432398 0.000000 13 H 1.089112 2.067584 0.000000 14 H 1.096425 2.071921 1.807783 0.000000 15 H 4.091819 2.766304 4.798497 4.540033 0.000000 16 O 6.887369 6.080707 7.760447 7.290404 4.109331 17 C 8.142666 7.262467 8.952311 8.618392 5.089135 18 C 8.110929 7.054172 8.814522 8.685014 4.657173 19 N 6.726133 5.645466 7.386584 7.355374 3.352652 20 C 6.749478 5.496252 7.287797 7.412987 3.078495 21 H 6.038560 4.705384 6.594041 6.631335 2.174791 22 H 6.781075 5.574710 7.175302 7.565435 3.542985 23 H 7.740026 6.439997 8.284845 8.353240 3.884400 24 H 8.759270 7.724233 9.382084 9.420037 5.440341 25 H 8.599213 7.445043 9.322970 9.102995 4.838311 26 H 8.489183 7.728873 9.259654 9.022131 5.796779 27 H 8.917121 8.022552 9.779740 9.300700 5.745254 28 H 6.224045 5.125826 7.082810 6.556834 2.623030 16 17 18 19 20 16 O 0.000000 17 C 1.431605 0.000000 18 C 2.356111 1.525179 0.000000 19 N 2.285248 2.338319 1.470280 0.000000 20 C 3.630774 3.672841 2.447271 1.468104 0.000000 21 H 3.904249 4.272297 3.260451 2.130648 1.088970 22 H 4.378482 4.368599 3.114489 2.122605 1.092528 23 H 4.113478 3.866414 2.459289 2.120796 1.096153 24 H 3.235067 2.197461 1.090603 2.112236 2.851919 25 H 2.954986 2.182345 1.101593 2.130181 2.598711 26 H 2.047702 1.092019 2.195821 2.935208 4.330189 27 H 2.072816 1.093561 2.182626 3.220393 4.399788 28 H 2.056556 2.859069 2.747151 2.139120 2.690669 21 22 23 24 25 21 H 0.000000 22 H 1.755284 0.000000 23 H 1.759676 1.774251 0.000000 24 H 3.850811 3.188932 2.771315 0.000000 25 H 3.280853 3.435799 2.187472 1.776852 0.000000 26 H 5.026831 4.826506 4.606389 2.411581 3.043249 27 H 4.933323 5.204001 4.386661 2.835371 2.360901 28 H 2.463837 3.676344 3.103082 3.792753 2.775131 26 27 28 26 H 0.000000 27 H 1.777773 0.000000 28 H 3.803411 3.253993 0.000000 Stoichiometry C11H13NO3 Framework group C1[X(C11H13NO3)] Deg. of freedom 78 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 -1.726515 -0.000904 0.550728 2 6 0 -0.248785 -0.236033 0.263368 3 6 0 0.690018 0.788567 0.501033 4 6 0 2.008670 0.523115 0.226093 5 6 0 2.429038 -0.706260 -0.256252 6 6 0 1.539802 -1.728083 -0.480274 7 6 0 0.188000 -1.470901 -0.206478 8 1 0 -0.540170 -2.252223 -0.363917 9 1 0 1.866696 -2.690757 -0.850872 10 8 0 3.788477 -0.680326 -0.468638 11 6 0 4.238347 0.542372 0.125067 12 8 0 3.088610 1.369857 0.337523 13 1 0 4.925081 1.044547 -0.554920 14 1 0 4.711960 0.324976 1.089731 15 1 0 0.406672 1.752982 0.896864 16 8 0 -2.393465 -1.243650 0.639899 17 6 0 -3.734661 -1.110840 0.157150 18 6 0 -3.857497 0.331798 -0.322302 19 7 0 -2.454539 0.726117 -0.517100 20 6 0 -2.273328 2.182479 -0.555812 21 1 0 -1.470093 2.511477 0.101781 22 1 0 -2.023662 2.521671 -1.563895 23 1 0 -3.187149 2.696383 -0.235836 24 1 0 -4.410413 0.429134 -1.257303 25 1 0 -4.344825 0.965933 0.435254 26 1 0 -3.873258 -1.840338 -0.643556 27 1 0 -4.438875 -1.333141 0.963711 28 1 0 -1.827703 0.527638 1.518463 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6135561 0.3240037 0.2832490 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 513 symmetry adapted cartesian basis functions of A symmetry. There are 483 symmetry adapted basis functions of A symmetry. 483 basis functions, 734 primitive gaussians, 513 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1002.1841754946 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 483 RedAO= T EigKep= 1.04D-06 NBF= 483 NBsUse= 482 1.00D-06 EigRej= 5.75D-07 NBFU= 482 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385381/Gau-570390.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999995 0.002838 -0.000745 0.000918 Ang= 0.35 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) = -707.573805727 A.U. after 12 cycles NFock= 12 Conv=0.84D-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 0.000620399 -0.004593454 0.000607029 2 6 0.001517721 0.000873116 -0.000029548 3 6 -0.001246465 0.000919260 -0.001587842 4 6 -0.000518695 -0.000308376 0.000612160 5 6 0.000949188 0.000032158 0.000205751 6 6 -0.000778145 -0.000129813 -0.000892153 7 6 0.000187470 -0.002545697 0.000239726 8 1 -0.000363230 0.000286441 -0.000319491 9 1 -0.000029928 0.000097698 -0.000004730 10 8 -0.000136089 0.000034488 -0.000162680 11 6 0.000119322 0.000146940 0.000106333 12 8 0.000143689 -0.000035392 -0.000061377 13 1 -0.000025507 -0.000011447 0.000005124 14 1 -0.000010214 -0.000023021 0.000009182 15 1 0.000757556 0.000584217 -0.001279163 16 8 0.000736468 0.002311759 -0.001292649 17 6 -0.001478468 0.000050707 -0.001056875 18 6 0.002069069 -0.001042076 0.007179747 19 7 0.000100125 0.004949342 -0.001739233 20 6 -0.002271969 -0.001293116 0.000706254 21 1 -0.000475480 0.000857578 0.001052506 22 1 -0.000605998 -0.000237342 -0.000808419 23 1 0.001192250 0.000028615 0.000514648 24 1 -0.000736156 -0.000096315 -0.001199268 25 1 -0.000881263 0.000600532 -0.001045415 26 1 0.000297194 -0.000870263 -0.000555106 27 1 -0.000564079 -0.000079332 0.000351154 28 1 0.001431235 -0.000507207 0.000444333 ------------------------------------------------------------------- Cartesian Forces: Max 0.007179747 RMS 0.001372837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004598350 RMS 0.000925575 Search for a local minimum. Step number 4 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -2.75D-03 DEPred=-2.13D-03 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 4.09D-01 DXNew= 1.4270D+00 1.2279D+00 Trust test= 1.29D+00 RLast= 4.09D-01 DXMaxT set to 1.23D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00336 0.00604 0.01242 0.01495 0.01555 Eigenvalues --- 0.01671 0.02075 0.02114 0.02151 0.02184 Eigenvalues --- 0.02219 0.02251 0.02306 0.02337 0.02836 Eigenvalues --- 0.03792 0.04478 0.05537 0.05791 0.05857 Eigenvalues --- 0.06242 0.07565 0.07728 0.07802 0.08391 Eigenvalues --- 0.08842 0.08888 0.10010 0.11226 0.11704 Eigenvalues --- 0.11791 0.11935 0.13866 0.15705 0.15978 Eigenvalues --- 0.16000 0.16000 0.16131 0.16565 0.17650 Eigenvalues --- 0.21823 0.22455 0.23565 0.23673 0.24561 Eigenvalues --- 0.24828 0.24910 0.26181 0.26951 0.31826 Eigenvalues --- 0.33737 0.34093 0.34191 0.34393 0.34496 Eigenvalues --- 0.34639 0.34793 0.34810 0.34913 0.34919 Eigenvalues --- 0.35227 0.35637 0.35750 0.35906 0.37052 Eigenvalues --- 0.37357 0.39338 0.39792 0.41233 0.42029 Eigenvalues --- 0.43333 0.45086 0.46850 0.46865 0.48767 Eigenvalues --- 0.49600 0.50010 0.55546 RFO step: Lambda=-2.54461655D-03 EMin= 3.35662952D-03 Quartic linear search produced a step of 0.80539. Iteration 1 RMS(Cart)= 0.14380530 RMS(Int)= 0.01648235 Iteration 2 RMS(Cart)= 0.05127227 RMS(Int)= 0.00074411 Iteration 3 RMS(Cart)= 0.00104884 RMS(Int)= 0.00035615 Iteration 4 RMS(Cart)= 0.00000054 RMS(Int)= 0.00035615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87930 -0.00314 0.00289 -0.01358 -0.01068 2.86862 R2 2.67060 0.00099 0.00113 0.00128 0.00221 2.67281 R3 2.80218 -0.00460 -0.00829 -0.02102 -0.02891 2.77326 R4 2.09249 0.00034 -0.00128 0.00196 0.00068 2.09317 R5 2.66421 -0.00201 -0.00161 -0.00699 -0.00858 2.65562 R6 2.62967 -0.00016 0.00074 -0.00050 0.00025 2.62991 R7 2.59444 0.00048 0.00019 0.00151 0.00170 2.59614 R8 2.04149 0.00134 0.00079 0.00547 0.00626 2.04775 R9 2.61898 0.00003 -0.00052 0.00014 -0.00038 2.61860 R10 2.60183 0.00007 0.00048 0.00031 0.00080 2.60263 R11 2.59454 0.00109 0.00074 0.00343 0.00415 2.59869 R12 2.60059 -0.00011 -0.00000 -0.00022 -0.00022 2.60037 R13 2.65133 -0.00063 -0.00106 -0.00207 -0.00314 2.64819 R14 2.04487 0.00001 0.00004 0.00005 0.00010 2.04497 R15 2.04010 0.00045 0.00015 0.00177 0.00192 2.04202 R16 2.70558 0.00015 0.00021 0.00047 0.00068 2.70626 R17 2.70684 0.00008 0.00010 0.00028 0.00038 2.70722 R18 2.05812 -0.00000 0.00002 0.00000 0.00002 2.05814 R19 2.07194 -0.00002 0.00001 -0.00007 -0.00006 2.07188 R20 2.70534 -0.00035 -0.00308 0.00536 0.00173 2.70708 R21 2.88217 -0.00024 0.00697 -0.00108 0.00575 2.88792 R22 2.06362 0.00024 -0.00085 0.00112 0.00027 2.06388 R23 2.06653 -0.00019 -0.00043 -0.00080 -0.00124 2.06529 R24 2.77843 -0.00259 -0.03655 -0.02190 -0.05796 2.72046 R25 2.06094 0.00068 -0.00071 0.00317 0.00246 2.06340 R26 2.08171 0.00044 0.00405 0.00395 0.00800 2.08971 R27 2.77431 -0.00205 -0.01046 -0.01311 -0.02357 2.75074 R28 2.05785 0.00088 -0.00489 0.00352 -0.00138 2.05648 R29 2.06458 -0.00013 -0.00119 -0.00104 -0.00223 2.06235 R30 2.07143 -0.00007 0.00449 0.00173 0.00622 2.07765 A1 1.91124 0.00122 0.01342 0.02303 0.03658 1.94782 A2 1.99985 -0.00191 -0.00189 -0.01636 -0.01884 1.98101 A3 1.90405 -0.00036 -0.00338 -0.01019 -0.01362 1.89043 A4 1.81819 0.00061 0.00865 -0.00656 0.00246 1.82065 A5 1.89808 0.00010 -0.01323 0.00620 -0.00712 1.89096 A6 1.92886 0.00049 -0.00350 0.00581 0.00217 1.93104 A7 2.09656 -0.00275 0.00549 -0.01532 -0.00994 2.08662 A8 2.10022 0.00108 -0.00494 0.00706 0.00201 2.10223 A9 2.08613 0.00167 -0.00069 0.00892 0.00819 2.09432 A10 2.05477 -0.00065 0.00019 -0.00425 -0.00409 2.05068 A11 2.13637 -0.00047 0.00323 -0.00491 -0.00177 2.13461 A12 2.09197 0.00112 -0.00348 0.00908 0.00551 2.09748 A13 2.13239 -0.00020 0.00062 -0.00071 -0.00008 2.13231 A14 2.23731 0.00008 -0.00118 0.00011 -0.00109 2.23622 A15 1.91324 0.00013 0.00062 0.00066 0.00128 1.91452 A16 2.11826 0.00017 -0.00084 0.00181 0.00095 2.11921 A17 1.91413 -0.00008 -0.00002 -0.00069 -0.00070 1.91343 A18 2.25060 -0.00009 0.00094 -0.00109 -0.00016 2.25044 A19 2.04403 -0.00031 -0.00010 -0.00116 -0.00126 2.04276 A20 2.12037 0.00017 0.00092 0.00067 0.00159 2.12196 A21 2.11879 0.00014 -0.00082 0.00049 -0.00033 2.11846 A22 2.13055 -0.00068 0.00068 -0.00440 -0.00370 2.12685 A23 2.07118 0.00022 0.00024 0.00112 0.00133 2.07251 A24 2.08145 0.00046 -0.00091 0.00328 0.00235 2.08380 A25 1.83640 0.00008 -0.00024 0.00066 0.00041 1.83681 A26 1.87826 -0.00003 0.00054 -0.00030 0.00023 1.87850 A27 1.91027 -0.00002 -0.00005 -0.00043 -0.00047 1.90980 A28 1.90842 -0.00000 0.00000 0.00005 0.00006 1.90848 A29 1.90960 0.00002 -0.00015 0.00018 0.00003 1.90962 A30 1.90791 0.00003 -0.00017 0.00040 0.00023 1.90815 A31 1.94805 0.00000 -0.00015 0.00008 -0.00007 1.94799 A32 1.83620 -0.00010 -0.00070 -0.00048 -0.00118 1.83503 A33 1.91694 -0.00018 -0.00742 -0.00154 -0.01004 1.90691 A34 1.84336 -0.00188 0.00218 -0.00805 -0.00662 1.83675 A35 1.87988 0.00123 -0.00256 0.01383 0.01173 1.89160 A36 1.91317 0.00041 -0.00611 -0.00162 -0.00771 1.90547 A37 1.97268 -0.00047 -0.00166 -0.01033 -0.01195 1.96073 A38 1.95225 0.00092 0.00776 0.00662 0.01470 1.96695 A39 1.89998 -0.00020 -0.00018 -0.00011 -0.00034 1.89964 A40 1.79105 0.00150 -0.00059 -0.00655 -0.00705 1.78400 A41 1.97660 -0.00110 -0.00576 -0.01249 -0.01842 1.95818 A42 1.94330 -0.00102 0.01271 -0.00373 0.00886 1.95215 A43 1.92436 0.00026 -0.01251 0.01538 0.00234 1.92670 A44 1.93784 0.00025 0.00766 0.01466 0.02237 1.96021 A45 1.89011 0.00017 -0.00120 -0.00604 -0.00719 1.88292 A46 1.81479 -0.00005 0.01057 0.00674 0.01604 1.83083 A47 2.03170 -0.00138 0.03312 -0.01265 0.01817 2.04987 A48 1.96852 0.00212 0.00987 0.02939 0.03709 2.00561 A49 1.95500 -0.00179 -0.01774 -0.01118 -0.02895 1.92605 A50 1.93962 -0.00076 -0.00315 -0.00238 -0.00554 1.93408 A51 1.93315 0.00222 0.00550 0.00373 0.00921 1.94236 A52 1.87008 0.00101 0.02037 0.00580 0.02614 1.89622 A53 1.87235 -0.00011 -0.00322 0.00334 0.00007 1.87242 A54 1.89052 -0.00055 -0.00089 0.00124 0.00036 1.89088 D1 -2.82638 0.00107 0.13055 0.13673 0.26746 -2.55892 D2 0.29015 0.00140 0.12172 0.16744 0.28925 0.57940 D3 1.42178 0.00066 0.11172 0.13939 0.25122 1.67299 D4 -1.74488 0.00099 0.10289 0.17011 0.27301 -1.47187 D5 -0.75090 0.00170 0.12048 0.15180 0.27213 -0.47877 D6 2.36563 0.00202 0.11164 0.18251 0.29392 2.65955 D7 -2.57061 0.00129 0.02778 0.01875 0.04607 -2.52453 D8 -0.42381 0.00002 0.03738 0.00772 0.04494 -0.37888 D9 1.63342 0.00095 0.03174 0.01391 0.04540 1.67882 D10 2.72948 0.00077 0.00222 0.03177 0.03370 2.76318 D11 -1.37729 0.00258 0.04210 0.06674 0.10885 -1.26844 D12 0.64170 -0.00008 -0.01891 0.01685 -0.00238 0.63931 D13 2.81811 0.00172 0.02097 0.05181 0.07277 2.89088 D14 -1.39423 -0.00076 -0.00658 0.01047 0.00356 -1.39067 D15 0.78219 0.00105 0.03330 0.04543 0.07871 0.86090 D16 3.14052 0.00027 0.00042 0.02129 0.02165 -3.12102 D17 0.01193 0.00040 0.01148 0.02827 0.03969 0.05163 D18 0.02378 -0.00005 0.00922 -0.00915 0.00005 0.02383 D19 -3.10480 0.00008 0.02028 -0.00217 0.01809 -3.08671 D20 -3.13924 -0.00017 -0.00006 -0.01785 -0.01804 3.12591 D21 0.00269 -0.00035 0.00388 -0.02971 -0.02595 -0.02325 D22 -0.02256 0.00009 -0.00879 0.01233 0.00358 -0.01898 D23 3.11937 -0.00008 -0.00485 0.00047 -0.00432 3.11505 D24 -0.01125 0.00000 -0.00384 0.00177 -0.00208 -0.01333 D25 3.10409 0.00006 -0.00099 0.00536 0.00438 3.10847 D26 3.11768 -0.00013 -0.01461 -0.00513 -0.01978 3.09790 D27 -0.05016 -0.00007 -0.01176 -0.00153 -0.01332 -0.06348 D28 -0.00368 0.00003 -0.00246 0.00311 0.00066 -0.00302 D29 3.11827 0.00008 0.00136 0.00473 0.00610 3.12437 D30 -3.12337 -0.00002 -0.00481 0.00011 -0.00470 -3.12807 D31 -0.00142 0.00003 -0.00099 0.00173 0.00073 -0.00068 D32 2.99360 -0.00008 -0.00139 -0.00484 -0.00623 2.98737 D33 -0.17158 -0.00003 0.00118 -0.00162 -0.00044 -0.17202 D34 0.00571 0.00000 0.00315 -0.00031 0.00285 0.00856 D35 -3.13470 0.00006 0.00371 0.00217 0.00587 -3.12883 D36 -3.11211 -0.00005 -0.00145 -0.00228 -0.00373 -3.11583 D37 0.03067 0.00000 -0.00089 0.00019 -0.00070 0.02997 D38 0.17387 -0.00001 0.00037 -0.00102 -0.00064 0.17322 D39 -2.98929 0.00004 0.00453 0.00080 0.00533 -2.98396 D40 0.00751 -0.00008 0.00250 -0.00753 -0.00505 0.00246 D41 -3.13441 0.00009 -0.00146 0.00440 0.00290 -3.13152 D42 -3.13526 -0.00014 0.00194 -0.01001 -0.00807 3.13986 D43 0.00600 0.00003 -0.00203 0.00192 -0.00012 0.00588 D44 -0.27809 -0.00001 0.00025 -0.00003 0.00022 -0.27787 D45 -2.35176 -0.00001 0.00015 0.00017 0.00032 -2.35144 D46 1.79254 0.00001 0.00036 0.00031 0.00067 1.79321 D47 0.27725 -0.00001 -0.00093 0.00085 -0.00008 0.27716 D48 2.35135 -0.00003 -0.00076 0.00026 -0.00050 2.35085 D49 -1.79371 -0.00000 -0.00115 0.00073 -0.00042 -1.79413 D50 0.04736 -0.00023 -0.03194 -0.02284 -0.05446 -0.00710 D51 2.15987 -0.00116 -0.03403 -0.03212 -0.06601 2.09386 D52 -2.05861 -0.00046 -0.03917 -0.02517 -0.06398 -2.12259 D53 0.34885 0.00003 0.01629 0.02900 0.04578 0.39463 D54 2.42300 0.00072 -0.00199 0.03720 0.03553 2.45853 D55 -1.72523 -0.00064 0.00183 0.01729 0.01931 -1.70592 D56 -1.70219 -0.00004 0.01892 0.02281 0.04205 -1.66014 D57 0.37197 0.00065 0.00064 0.03101 0.03180 0.40377 D58 2.50693 -0.00071 0.00446 0.01110 0.01558 2.52250 D59 2.42911 -0.00014 0.01445 0.02569 0.04033 2.46944 D60 -1.77992 0.00055 -0.00383 0.03389 0.03008 -1.74984 D61 0.35504 -0.00080 -0.00001 0.01398 0.01386 0.36889 D62 -0.59830 -0.00050 0.00353 -0.03092 -0.02741 -0.62571 D63 -2.81475 -0.00007 -0.05015 -0.03833 -0.08868 -2.90343 D64 -2.70874 -0.00019 0.01681 -0.02003 -0.00311 -2.71185 D65 1.35799 0.00024 -0.03686 -0.02744 -0.06438 1.29361 D66 1.47960 -0.00073 0.02152 -0.03209 -0.01038 1.46922 D67 -0.73685 -0.00030 -0.03215 -0.03950 -0.07166 -0.80851 D68 0.18896 0.00041 -0.02449 0.02938 0.00419 0.19315 D69 2.28014 -0.00004 -0.01270 0.02756 0.01417 2.29431 D70 -1.90068 0.00024 -0.01223 0.03005 0.01709 -1.88359 D71 2.28471 0.00102 0.02101 0.05276 0.07447 2.35919 D72 -1.90729 0.00056 0.03279 0.05094 0.08446 -1.82283 D73 0.19508 0.00084 0.03326 0.05343 0.08738 0.28245 Item Value Threshold Converged? Maximum Force 0.004598 0.000450 NO RMS Force 0.000926 0.000300 NO Maximum Displacement 0.823283 0.001800 NO RMS Displacement 0.189919 0.001200 NO Predicted change in Energy=-2.671640D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.130476 0.204544 -0.099924 2 6 0 0.139426 0.085178 1.413358 3 6 0 1.312805 0.386593 2.125528 4 6 0 1.281111 0.240413 3.491179 5 6 0 0.141331 -0.171797 4.162857 6 6 0 -1.024586 -0.453770 3.490392 7 6 0 -1.005136 -0.315845 2.095968 8 1 0 -1.903291 -0.518618 1.530393 9 1 0 -1.919488 -0.764627 4.013434 10 8 0 0.402701 -0.250993 5.511540 11 6 0 1.688344 0.356377 5.682175 12 8 0 2.304558 0.437682 4.391436 13 1 0 2.298555 -0.265038 6.336143 14 1 0 1.561660 1.366936 6.088127 15 1 0 2.209416 0.749791 1.637253 16 8 0 -1.133926 0.615709 -0.582351 17 6 0 -1.394200 -0.028975 -1.834854 18 6 0 -0.160028 -0.887612 -2.108749 19 7 0 0.386095 -1.065849 -0.788730 20 6 0 1.744654 -1.587253 -0.752482 21 1 0 2.344967 -1.030014 -0.035977 22 1 0 1.748336 -2.640440 -0.466428 23 1 0 2.234605 -1.493176 -1.732214 24 1 0 -0.418637 -1.853637 -2.547126 25 1 0 0.548694 -0.383565 -2.791761 26 1 0 -2.301903 -0.627569 -1.732015 27 1 0 -1.557884 0.731296 -2.602733 28 1 0 0.879898 0.965535 -0.393460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518009 0.000000 3 C 2.526594 1.405295 0.000000 4 C 3.771110 2.375897 1.373819 0.000000 5 C 4.279376 2.761483 2.415546 1.385701 0.000000 6 C 3.828566 2.441201 2.834160 2.407931 1.375166 7 C 2.526334 1.391689 2.422219 2.735501 2.367946 8 H 2.705015 2.133298 3.393651 3.815918 3.351214 9 H 4.696952 3.423696 3.916276 3.395098 2.149593 10 O 5.636501 4.120367 3.563690 2.257197 1.376056 11 C 5.990215 4.549230 3.576546 2.231534 2.231713 12 O 4.995328 3.698784 2.473970 1.377251 2.259041 13 H 6.807645 5.386864 4.373283 3.063412 3.063573 14 H 6.456889 5.051645 4.089645 2.844626 2.844591 15 H 2.763525 2.185566 1.083622 2.135008 3.391899 16 O 1.414391 2.426055 3.656719 4.750463 4.976289 17 C 2.321454 3.593872 4.815101 5.966279 6.192802 18 C 2.304903 3.666229 4.660680 5.891394 6.319514 19 N 1.467546 2.496978 3.385450 4.563441 5.037604 20 C 2.498388 3.172483 3.516462 4.643695 5.360478 21 H 2.536178 2.865072 2.782847 3.897000 4.819000 22 H 3.293286 3.681193 4.008847 4.917344 5.486980 23 H 3.158161 4.095803 4.389239 5.585546 6.393724 24 H 3.244447 4.444758 5.463535 6.613269 6.940175 25 H 2.786892 4.250911 5.035547 6.356188 6.969756 26 H 3.045094 4.044931 5.382869 6.393211 6.397394 27 H 3.064650 4.407643 5.542213 6.740670 7.033927 28 H 1.107657 2.141943 2.620664 3.972052 4.753844 6 7 8 9 10 6 C 0.000000 7 C 1.401363 0.000000 8 H 2.148936 1.080590 0.000000 9 H 1.082153 2.171203 2.495251 0.000000 10 O 2.482601 3.694907 4.608552 2.810819 0.000000 11 C 3.580536 4.535151 5.559024 4.130108 1.432093 12 O 3.562270 4.097689 5.177458 4.408061 2.312134 13 H 4.379177 5.375503 6.388666 4.841121 2.067470 14 H 4.092905 5.035626 6.027781 4.578898 2.072036 15 H 3.916817 3.417506 4.305188 4.998755 4.390431 16 O 4.212242 2.838622 2.518394 4.862477 6.344124 17 C 5.354933 3.960433 3.438577 5.917735 7.566217 18 C 5.682083 4.326751 4.051972 6.371182 7.667513 19 N 4.547037 3.289303 3.304403 5.335469 6.352768 20 C 5.191865 4.158305 4.434073 6.067670 6.544036 21 H 4.911337 4.034653 4.556615 5.886743 5.929099 22 H 5.303494 4.421677 4.671596 6.086113 6.576952 23 H 6.243261 5.151409 5.358783 7.127394 7.574356 24 H 6.227233 4.926167 4.540115 6.817584 8.257431 25 H 6.476541 5.129217 4.971065 7.248987 8.305642 26 H 5.379153 4.053669 3.288475 5.759793 7.741175 27 H 6.230166 4.845599 4.331781 6.792806 8.405368 28 H 4.552559 3.375284 3.694599 5.500068 6.047866 11 12 13 14 15 11 C 0.000000 12 O 1.432598 0.000000 13 H 1.089123 2.067785 0.000000 14 H 1.096392 2.072238 1.807724 0.000000 15 H 4.097278 2.773444 4.808055 4.539905 0.000000 16 O 6.875809 6.049250 7.773236 7.233658 4.015290 17 C 8.133652 7.257084 8.969802 8.570840 5.064391 18 C 8.103239 7.076935 8.817507 8.673868 4.725240 19 N 6.752124 5.724965 7.420419 7.388610 3.536445 20 C 6.722029 5.556416 7.232127 7.453500 3.374702 21 H 5.920346 4.664521 6.418041 6.622960 2.446586 22 H 6.840309 5.777808 7.226357 7.684797 4.016433 23 H 7.661097 6.421231 8.161544 8.354091 4.047820 24 H 8.777524 7.798050 9.424397 9.426626 5.585117 25 H 8.582185 7.440150 9.294874 9.107292 4.864017 26 H 8.477053 7.736337 9.294666 8.947614 5.796645 27 H 8.906080 7.995191 9.786128 9.255628 5.671893 28 H 6.159383 5.020310 6.986734 6.529693 2.436793 16 17 18 19 20 16 O 0.000000 17 C 1.432523 0.000000 18 C 2.353368 1.528220 0.000000 19 N 2.276112 2.310613 1.439608 0.000000 20 C 3.628802 3.667719 2.440650 1.455631 0.000000 21 H 3.887110 4.268420 3.254484 2.098834 1.088242 22 H 4.350101 4.309046 3.067814 2.106875 1.091350 23 H 4.137218 3.914415 2.498550 2.118906 1.099444 24 H 3.235684 2.188252 1.091905 2.088100 2.823391 25 H 2.951482 2.194594 1.105828 2.122282 2.652893 26 H 2.057094 1.092160 2.190246 2.882223 4.272599 27 H 2.067618 1.092906 2.195195 3.209266 4.439128 28 H 2.052692 2.870225 2.730901 2.127580 2.719085 21 22 23 24 25 21 H 0.000000 22 H 1.770516 0.000000 23 H 1.761794 1.776201 0.000000 24 H 3.823838 3.105501 2.798876 0.000000 25 H 3.352438 3.455402 2.279511 1.776707 0.000000 26 H 4.963054 4.696573 4.618352 2.390469 3.050983 27 H 4.992264 5.183001 4.482081 2.825395 2.390882 28 H 2.501287 3.709793 3.110104 3.777857 2.771572 26 27 28 26 H 0.000000 27 H 1.777140 0.000000 28 H 3.801785 3.298263 0.000000 Stoichiometry C11H13NO3 Framework group C1[X(C11H13NO3)] Deg. of freedom 78 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 -1.718991 0.057772 0.570665 2 6 0 -0.254922 -0.198538 0.262190 3 6 0 0.708980 0.753869 0.634572 4 6 0 2.018334 0.490399 0.312776 5 6 0 2.398345 -0.671519 -0.339685 6 6 0 1.476519 -1.627377 -0.696973 7 6 0 0.135831 -1.368988 -0.381361 8 1 0 -0.619202 -2.098763 -0.636368 9 1 0 1.771904 -2.540956 -1.196148 10 8 0 3.757894 -0.659096 -0.551824 11 6 0 4.246995 0.453421 0.205787 12 8 0 3.124536 1.279434 0.537635 13 1 0 4.949435 1.023686 -0.400485 14 1 0 4.713727 0.087766 1.128030 15 1 0 0.452852 1.653933 1.180944 16 8 0 -2.409165 -1.143482 0.855538 17 6 0 -3.744617 -1.053572 0.345043 18 6 0 -3.840364 0.334470 -0.287120 19 7 0 -2.459725 0.644316 -0.552265 20 6 0 -2.195340 2.038842 -0.875154 21 1 0 -1.320388 2.393403 -0.333844 22 1 0 -2.017550 2.162265 -1.944828 23 1 0 -3.039652 2.681997 -0.588335 24 1 0 -4.413606 0.325839 -1.216408 25 1 0 -4.311195 1.066023 0.395525 26 1 0 -3.888831 -1.853055 -0.384919 27 1 0 -4.452784 -1.192974 1.165719 28 1 0 -1.777381 0.713099 1.461754 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6443472 0.3200316 0.2898816 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 513 symmetry adapted cartesian basis functions of A symmetry. There are 483 symmetry adapted basis functions of A symmetry. 483 basis functions, 734 primitive gaussians, 513 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1004.5510284501 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 483 RedAO= T EigKep= 1.11D-06 NBF= 483 NBsUse= 482 1.00D-06 EigRej= 5.09D-07 NBFU= 482 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385381/Gau-570390.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.007036 -0.000513 0.004655 Ang= 0.97 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) = -707.576464285 A.U. after 13 cycles NFock= 13 Conv=0.73D-08 -V/T= 2.0039 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 0.005618989 -0.000096037 0.001833389 2 6 -0.001883560 0.001877131 -0.001297293 3 6 0.000499791 0.001862569 -0.000579707 4 6 -0.000117567 -0.000285036 0.001439757 5 6 0.001442661 0.000537444 -0.000281544 6 6 -0.001093126 -0.000226479 -0.000864678 7 6 0.000788545 -0.001977852 0.000264028 8 1 -0.000390522 0.000075132 -0.000419465 9 1 0.000166359 0.000010442 0.000241898 10 8 -0.000379535 -0.000144005 -0.000226603 11 6 0.000278998 0.000119355 0.000149088 12 8 -0.000473162 -0.000151638 0.000092843 13 1 -0.000033255 0.000000127 -0.000000939 14 1 -0.000054672 -0.000030476 -0.000021424 15 1 -0.000653945 -0.000646805 -0.001063655 16 8 -0.000539245 0.000604555 0.002000126 17 6 -0.000498453 0.000713737 -0.002160402 18 6 -0.005001318 -0.001475422 -0.006485411 19 7 -0.000754738 -0.000358883 0.006891822 20 6 0.000473800 0.001654249 -0.001295928 21 1 0.001598905 -0.001846019 0.002301730 22 1 0.001264327 -0.000583210 0.000121416 23 1 0.000023219 0.000214174 0.001282725 24 1 -0.000210157 0.000069540 -0.002134574 25 1 -0.001147608 0.000952828 0.000369880 26 1 -0.000125122 -0.000582400 0.000114289 27 1 -0.000002494 -0.000442338 -0.000266123 28 1 0.001202885 0.000155318 -0.000005244 ------------------------------------------------------------------- Cartesian Forces: Max 0.006891822 RMS 0.001611364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009956630 RMS 0.001155172 Search for a local minimum. Step number 5 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.66D-03 DEPred=-2.67D-03 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 7.49D-01 DXNew= 2.0651D+00 2.2464D+00 Trust test= 9.95D-01 RLast= 7.49D-01 DXMaxT set to 2.07D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00263 0.00615 0.01234 0.01495 0.01558 Eigenvalues --- 0.01608 0.02082 0.02114 0.02158 0.02191 Eigenvalues --- 0.02225 0.02251 0.02306 0.02337 0.03019 Eigenvalues --- 0.03978 0.04455 0.05554 0.05831 0.06170 Eigenvalues --- 0.06229 0.07564 0.07778 0.07914 0.08274 Eigenvalues --- 0.08748 0.08821 0.10010 0.11207 0.11694 Eigenvalues --- 0.11706 0.11936 0.14109 0.15874 0.15978 Eigenvalues --- 0.15999 0.16005 0.16151 0.17100 0.18171 Eigenvalues --- 0.21800 0.22456 0.23515 0.23669 0.24530 Eigenvalues --- 0.24834 0.25887 0.26393 0.26976 0.31688 Eigenvalues --- 0.33756 0.34093 0.34369 0.34402 0.34497 Eigenvalues --- 0.34623 0.34793 0.34815 0.34918 0.34919 Eigenvalues --- 0.35175 0.35744 0.35750 0.35909 0.37054 Eigenvalues --- 0.37377 0.39342 0.39757 0.41751 0.42047 Eigenvalues --- 0.43603 0.45030 0.46851 0.46867 0.48770 Eigenvalues --- 0.49598 0.49994 0.59195 RFO step: Lambda=-1.63985600D-03 EMin= 2.63074060D-03 Quartic linear search produced a step of 0.28745. Iteration 1 RMS(Cart)= 0.13095206 RMS(Int)= 0.00527765 Iteration 2 RMS(Cart)= 0.01175290 RMS(Int)= 0.00009245 Iteration 3 RMS(Cart)= 0.00006423 RMS(Int)= 0.00008760 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86862 -0.00265 -0.00307 -0.00612 -0.00919 2.85943 R2 2.67281 0.00157 0.00064 0.00442 0.00501 2.67783 R3 2.77326 0.00011 -0.00831 0.00026 -0.00792 2.76534 R4 2.09317 0.00092 0.00020 0.00241 0.00261 2.09578 R5 2.65562 -0.00045 -0.00247 -0.00120 -0.00365 2.65197 R6 2.62991 -0.00021 0.00007 -0.00009 -0.00002 2.62990 R7 2.59614 0.00114 0.00049 0.00260 0.00309 2.59923 R8 2.04775 -0.00028 0.00180 -0.00116 0.00064 2.04839 R9 2.61860 -0.00036 -0.00011 -0.00116 -0.00128 2.61732 R10 2.60263 -0.00016 0.00023 -0.00016 0.00007 2.60270 R11 2.59869 0.00091 0.00119 0.00206 0.00324 2.60193 R12 2.60037 -0.00020 -0.00006 -0.00040 -0.00046 2.59990 R13 2.64819 -0.00059 -0.00090 -0.00191 -0.00282 2.64538 R14 2.04497 -0.00002 0.00003 -0.00006 -0.00003 2.04494 R15 2.04202 0.00053 0.00055 0.00153 0.00208 2.04410 R16 2.70626 0.00006 0.00020 0.00024 0.00043 2.70669 R17 2.70722 -0.00003 0.00011 -0.00003 0.00008 2.70730 R18 2.05814 -0.00002 0.00001 -0.00005 -0.00005 2.05810 R19 2.07188 -0.00003 -0.00002 -0.00008 -0.00010 2.07178 R20 2.70708 0.00223 0.00050 0.00286 0.00322 2.71029 R21 2.88792 -0.00037 0.00165 -0.00027 0.00134 2.88925 R22 2.06388 0.00043 0.00008 0.00087 0.00095 2.06483 R23 2.06529 -0.00012 -0.00036 -0.00053 -0.00089 2.06440 R24 2.72046 0.00996 -0.01666 0.01592 -0.00065 2.71981 R25 2.06340 0.00085 0.00071 0.00210 0.00280 2.06621 R26 2.08971 -0.00053 0.00230 0.00031 0.00261 2.09232 R27 2.75074 0.00340 -0.00678 0.00542 -0.00136 2.74938 R28 2.05648 0.00145 -0.00040 0.00178 0.00139 2.05787 R29 2.06235 0.00060 -0.00064 0.00144 0.00080 2.06316 R30 2.07765 -0.00111 0.00179 -0.00116 0.00063 2.07828 A1 1.94782 -0.00158 0.01051 -0.01369 -0.00310 1.94471 A2 1.98101 0.00093 -0.00542 0.00616 0.00065 1.98166 A3 1.89043 -0.00005 -0.00392 0.00274 -0.00122 1.88921 A4 1.82065 -0.00039 0.00071 -0.00069 0.00009 1.82074 A5 1.89096 0.00067 -0.00205 -0.00052 -0.00261 1.88835 A6 1.93104 0.00040 0.00062 0.00558 0.00613 1.93717 A7 2.08662 -0.00083 -0.00286 0.00127 -0.00164 2.08498 A8 2.10223 -0.00016 0.00058 -0.00412 -0.00360 2.09864 A9 2.09432 0.00099 0.00236 0.00286 0.00520 2.09952 A10 2.05068 -0.00045 -0.00117 -0.00136 -0.00253 2.04815 A11 2.13461 -0.00108 -0.00051 -0.00587 -0.00640 2.12821 A12 2.09748 0.00154 0.00158 0.00739 0.00895 2.10643 A13 2.13231 -0.00054 -0.00002 -0.00163 -0.00165 2.13066 A14 2.23622 0.00062 -0.00031 0.00200 0.00169 2.23791 A15 1.91452 -0.00008 0.00037 -0.00039 -0.00003 1.91449 A16 2.11921 0.00054 0.00027 0.00210 0.00237 2.12158 A17 1.91343 0.00015 -0.00020 0.00057 0.00037 1.91380 A18 2.25044 -0.00070 -0.00005 -0.00270 -0.00274 2.24770 A19 2.04276 -0.00019 -0.00036 -0.00086 -0.00123 2.04153 A20 2.12196 -0.00020 0.00046 -0.00125 -0.00080 2.12116 A21 2.11846 0.00040 -0.00009 0.00212 0.00202 2.12048 A22 2.12685 -0.00035 -0.00106 -0.00107 -0.00212 2.12473 A23 2.07251 -0.00001 0.00038 -0.00036 0.00001 2.07252 A24 2.08380 0.00036 0.00068 0.00140 0.00206 2.08586 A25 1.83681 -0.00001 0.00012 -0.00016 -0.00004 1.83677 A26 1.87850 -0.00020 0.00007 -0.00068 -0.00061 1.87789 A27 1.90980 0.00002 -0.00014 -0.00003 -0.00017 1.90963 A28 1.90848 0.00000 0.00002 -0.00026 -0.00024 1.90823 A29 1.90962 0.00008 0.00001 0.00034 0.00034 1.90997 A30 1.90815 0.00007 0.00007 0.00028 0.00035 1.90849 A31 1.94799 0.00002 -0.00002 0.00032 0.00030 1.94828 A32 1.83503 0.00013 -0.00034 0.00031 -0.00002 1.83500 A33 1.90691 0.00179 -0.00288 0.00381 0.00054 1.90744 A34 1.83675 -0.00022 -0.00190 -0.00257 -0.00477 1.83198 A35 1.89160 0.00036 0.00337 -0.00019 0.00326 1.89486 A36 1.90547 0.00022 -0.00222 0.00236 0.00024 1.90571 A37 1.96073 -0.00014 -0.00344 -0.00252 -0.00593 1.95480 A38 1.96695 -0.00034 0.00423 0.00169 0.00603 1.97299 A39 1.89964 0.00015 -0.00010 0.00120 0.00109 1.90073 A40 1.78400 -0.00062 -0.00203 -0.00196 -0.00410 1.77990 A41 1.95818 -0.00001 -0.00530 0.00154 -0.00379 1.95438 A42 1.95215 -0.00088 0.00255 -0.00894 -0.00635 1.94580 A43 1.92670 0.00122 0.00067 0.01447 0.01509 1.94180 A44 1.96021 0.00049 0.00643 -0.00179 0.00464 1.96484 A45 1.88292 -0.00016 -0.00207 -0.00278 -0.00496 1.87796 A46 1.83083 -0.00083 0.00461 -0.00349 0.00077 1.83160 A47 2.04987 -0.00203 0.00522 -0.00559 -0.00099 2.04888 A48 2.00561 0.00311 0.01066 0.00801 0.01840 2.02400 A49 1.92605 0.00222 -0.00832 0.00840 0.00007 1.92612 A50 1.93408 0.00098 -0.00159 0.00390 0.00230 1.93638 A51 1.94236 0.00023 0.00265 0.00238 0.00502 1.94738 A52 1.89622 -0.00241 0.00751 -0.01105 -0.00355 1.89267 A53 1.87242 -0.00049 0.00002 -0.00021 -0.00020 1.87222 A54 1.89088 -0.00069 0.00010 -0.00411 -0.00400 1.88687 D1 -2.55892 0.00054 0.07688 0.12937 0.20630 -2.35261 D2 0.57940 0.00078 0.08314 0.13606 0.21919 0.79859 D3 1.67299 0.00150 0.07221 0.13565 0.20791 1.88091 D4 -1.47187 0.00175 0.07848 0.14233 0.22080 -1.25107 D5 -0.47877 0.00039 0.07822 0.12226 0.20047 -0.27830 D6 2.65955 0.00063 0.08449 0.12894 0.21336 2.87291 D7 -2.52453 -0.00077 0.01324 0.00842 0.02160 -2.50294 D8 -0.37888 -0.00077 0.01292 0.00778 0.02071 -0.35817 D9 1.67882 -0.00019 0.01305 0.01361 0.02660 1.70542 D10 2.76318 -0.00197 0.00969 -0.01374 -0.00407 2.75911 D11 -1.26844 -0.00002 0.03129 -0.01018 0.02103 -1.24741 D12 0.63931 -0.00030 -0.00069 0.00006 -0.00069 0.63863 D13 2.89088 0.00165 0.02092 0.00361 0.02442 2.91529 D14 -1.39067 -0.00107 0.00102 -0.00159 -0.00058 -1.39125 D15 0.86090 0.00089 0.02262 0.00197 0.02452 0.88542 D16 -3.12102 0.00011 0.00622 0.00399 0.01023 -3.11079 D17 0.05163 -0.00012 0.01141 -0.00204 0.00937 0.06100 D18 0.02383 -0.00013 0.00001 -0.00265 -0.00265 0.02118 D19 -3.08671 -0.00036 0.00520 -0.00868 -0.00350 -3.09021 D20 3.12591 -0.00008 -0.00519 -0.00271 -0.00793 3.11797 D21 -0.02325 -0.00020 -0.00746 -0.00556 -0.01305 -0.03630 D22 -0.01898 0.00016 0.00103 0.00400 0.00505 -0.01392 D23 3.11505 0.00004 -0.00124 0.00115 -0.00007 3.11498 D24 -0.01333 0.00004 -0.00060 0.00011 -0.00049 -0.01381 D25 3.10847 0.00000 0.00126 -0.00102 0.00024 3.10871 D26 3.09790 0.00022 -0.00568 0.00577 0.00008 3.09798 D27 -0.06348 0.00018 -0.00383 0.00463 0.00080 -0.06269 D28 -0.00302 0.00006 0.00019 0.00127 0.00147 -0.00155 D29 3.12437 -0.00001 0.00175 -0.00026 0.00150 3.12587 D30 -3.12807 0.00008 -0.00135 0.00220 0.00084 -3.12723 D31 -0.00068 0.00001 0.00021 0.00066 0.00088 0.00019 D32 2.98737 -0.00001 -0.00179 -0.00016 -0.00196 2.98541 D33 -0.17202 -0.00004 -0.00013 -0.00120 -0.00133 -0.17334 D34 0.00856 -0.00003 0.00082 -0.00002 0.00080 0.00936 D35 -3.12883 -0.00005 0.00169 -0.00136 0.00034 -3.12850 D36 -3.11583 0.00004 -0.00107 0.00179 0.00072 -3.11511 D37 0.02997 0.00002 -0.00020 0.00045 0.00025 0.03022 D38 0.17322 0.00001 -0.00018 0.00013 -0.00005 0.17317 D39 -2.98396 -0.00004 0.00153 -0.00149 0.00004 -2.98392 D40 0.00246 -0.00008 -0.00145 -0.00261 -0.00407 -0.00161 D41 -3.13152 0.00004 0.00083 0.00026 0.00110 -3.13042 D42 3.13986 -0.00006 -0.00232 -0.00129 -0.00361 3.13625 D43 0.00588 0.00006 -0.00003 0.00159 0.00155 0.00743 D44 -0.27787 0.00001 0.00006 -0.00071 -0.00065 -0.27851 D45 -2.35144 0.00002 0.00009 -0.00071 -0.00062 -2.35206 D46 1.79321 -0.00002 0.00019 -0.00091 -0.00072 1.79250 D47 0.27716 0.00002 -0.00002 0.00118 0.00116 0.27832 D48 2.35085 -0.00003 -0.00014 0.00094 0.00080 2.35165 D49 -1.79413 0.00009 -0.00012 0.00173 0.00161 -1.79252 D50 -0.00710 -0.00038 -0.01565 -0.01554 -0.03109 -0.03819 D51 2.09386 -0.00047 -0.01898 -0.01999 -0.03897 2.05489 D52 -2.12259 0.00003 -0.01839 -0.01733 -0.03563 -2.15822 D53 0.39463 -0.00012 0.01316 0.01486 0.02806 0.42269 D54 2.45853 0.00095 0.01021 0.03145 0.04166 2.50020 D55 -1.70592 0.00009 0.00555 0.02248 0.02805 -1.67786 D56 -1.66014 -0.00035 0.01209 0.01797 0.03010 -1.63004 D57 0.40377 0.00072 0.00914 0.03456 0.04370 0.44747 D58 2.52250 -0.00013 0.00448 0.02559 0.03009 2.55259 D59 2.46944 -0.00018 0.01159 0.01702 0.02862 2.49805 D60 -1.74984 0.00089 0.00865 0.03361 0.04222 -1.70762 D61 0.36889 0.00004 0.00398 0.02464 0.02861 0.39750 D62 -0.62571 -0.00037 -0.00788 -0.01042 -0.01830 -0.64400 D63 -2.90343 0.00070 -0.02549 -0.00604 -0.03169 -2.93512 D64 -2.71185 -0.00058 -0.00089 -0.01777 -0.01856 -2.73041 D65 1.29361 0.00050 -0.01851 -0.01339 -0.03195 1.26166 D66 1.46922 -0.00155 -0.00298 -0.02307 -0.02603 1.44319 D67 -0.80851 -0.00048 -0.02060 -0.01869 -0.03942 -0.84793 D68 0.19315 0.00163 0.00120 0.06051 0.06159 0.25474 D69 2.29431 0.00070 0.00407 0.05474 0.05869 2.35300 D70 -1.88359 0.00065 0.00491 0.05378 0.05857 -1.82502 D71 2.35919 0.00150 0.02141 0.05790 0.07943 2.43862 D72 -1.82283 0.00057 0.02428 0.05213 0.07653 -1.74630 D73 0.28245 0.00052 0.02512 0.05117 0.07641 0.35886 Item Value Threshold Converged? Maximum Force 0.009957 0.000450 NO RMS Force 0.001155 0.000300 NO Maximum Displacement 0.553285 0.001800 NO RMS Displacement 0.139827 0.001200 NO Predicted change in Energy=-1.252250D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.197102 0.205889 -0.101968 2 6 0 0.195389 0.077213 1.405698 3 6 0 1.313773 0.507041 2.136374 4 6 0 1.281194 0.335723 3.500729 5 6 0 0.189800 -0.221488 4.146230 6 6 0 -0.925416 -0.633114 3.451492 7 6 0 -0.901903 -0.473595 2.060936 8 1 0 -1.760631 -0.773615 1.475594 9 1 0 -1.782745 -1.057413 3.957438 10 8 0 0.437001 -0.289936 5.497918 11 6 0 1.636956 0.465605 5.699933 12 8 0 2.259321 0.640012 4.421380 13 1 0 2.306886 -0.087697 6.356579 14 1 0 1.382066 1.447062 6.116752 15 1 0 2.162747 0.982373 1.658597 16 8 0 -1.029295 0.732644 -0.577882 17 6 0 -1.365213 0.101655 -1.821269 18 6 0 -0.197194 -0.840465 -2.114117 19 7 0 0.335539 -1.074063 -0.797641 20 6 0 1.633623 -1.728830 -0.742665 21 1 0 2.251570 -1.280359 0.033791 22 1 0 1.524964 -2.793309 -0.525752 23 1 0 2.178324 -1.627399 -1.692675 24 1 0 -0.529974 -1.772836 -2.578273 25 1 0 0.540531 -0.372552 -2.794360 26 1 0 -2.305740 -0.439701 -1.693780 27 1 0 -1.499099 0.868021 -2.588194 28 1 0 1.008978 0.904406 -0.389884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513148 0.000000 3 C 2.519488 1.403361 0.000000 4 C 3.764510 2.373806 1.375455 0.000000 5 C 4.269647 2.756768 2.415283 1.385025 0.000000 6 C 3.819823 2.438451 2.836099 2.410435 1.376883 7 C 2.519457 1.391681 2.424161 2.737500 2.367239 8 H 2.698305 2.134200 3.395390 3.818966 3.352808 9 H 4.689829 3.422246 3.918190 3.396635 2.150662 10 O 5.626910 4.115755 3.564250 2.256740 1.375810 11 C 5.983534 4.546364 3.578424 2.231577 2.231670 12 O 4.990179 3.697418 2.476489 1.377289 2.258497 13 H 6.800751 5.384872 4.376085 3.063855 3.063592 14 H 6.451133 5.047644 4.090441 2.844086 2.844031 15 H 2.750687 2.180315 1.083959 2.142135 3.395602 16 O 1.417045 2.421576 3.592778 4.704357 4.971297 17 C 2.325444 3.584605 4.796274 5.948271 6.175235 18 C 2.301971 3.658600 4.708021 5.924149 6.302764 19 N 1.463354 2.489937 3.473511 4.621445 5.018963 20 C 2.493436 3.153692 3.659274 4.732122 5.315825 21 H 2.539330 2.820108 2.914638 3.946265 4.720620 22 H 3.307264 3.706503 4.245448 5.105175 5.497667 23 H 3.133135 4.054338 4.468210 5.624068 6.326423 24 H 3.252089 4.452062 5.552039 6.684356 6.938566 25 H 2.775160 4.238148 5.067911 6.377961 6.951088 26 H 3.035600 4.016168 5.354182 6.360055 6.354608 27 H 3.081694 4.409970 5.510363 6.714786 7.027935 28 H 1.109038 2.137823 2.575418 3.941367 4.744999 6 7 8 9 10 6 C 0.000000 7 C 1.399873 0.000000 8 H 2.149767 1.081690 0.000000 9 H 1.082138 2.171047 2.498115 0.000000 10 O 2.482300 3.693133 4.608972 2.808803 0.000000 11 C 3.581679 4.535438 5.560963 4.129192 1.432321 12 O 3.564280 4.099409 5.180349 4.408491 2.311836 13 H 4.380045 5.375666 6.390556 4.839557 2.067527 14 H 4.093313 5.035382 6.028955 4.577232 2.072019 15 H 3.919315 3.416694 4.302312 5.001230 4.397426 16 O 4.255813 2.904239 2.649610 4.933672 6.333328 17 C 5.341846 3.951847 3.433913 5.908572 7.547968 18 C 5.616877 4.249974 3.915971 6.278918 7.658222 19 N 4.454164 3.172269 3.106734 5.205591 6.345015 20 C 5.033908 3.983050 4.165822 5.849217 6.515151 21 H 4.710928 3.834654 4.293407 5.632087 5.842112 22 H 5.146773 4.238126 4.345076 5.835517 6.613254 23 H 6.089685 4.990858 5.126621 6.923780 7.518354 24 H 6.149260 4.832041 4.352792 6.693040 8.267943 25 H 6.420869 5.066037 4.867105 7.173104 8.293336 26 H 5.330715 4.008716 3.233198 5.708883 7.698413 27 H 6.249826 4.875550 4.390642 6.828839 8.394913 28 H 4.567496 3.399540 3.737178 5.526450 6.034884 11 12 13 14 15 11 C 0.000000 12 O 1.432639 0.000000 13 H 1.089098 2.068047 0.000000 14 H 1.096341 2.072484 1.807842 0.000000 15 H 4.108029 2.785589 4.820463 4.549785 0.000000 16 O 6.825773 5.984664 7.738852 7.151446 3.905553 17 C 8.106415 7.238629 8.966458 8.507046 5.033055 18 C 8.131993 7.137157 8.865087 8.687580 4.808891 19 N 6.803142 5.820411 7.486121 7.433715 3.687917 20 C 6.806073 5.715792 7.317504 7.563145 3.660144 21 H 5.960814 4.789449 6.434528 6.722891 2.787085 22 H 7.027960 6.066391 7.436278 7.881879 4.408393 23 H 7.702234 6.521456 8.196201 8.430509 4.247609 24 H 8.845049 7.911836 9.524655 9.467159 5.726517 25 H 8.605677 7.486417 9.324208 9.133843 4.929121 26 H 8.428014 7.707188 9.284853 8.841051 5.764382 27 H 8.870729 7.956874 9.767696 9.187626 5.608693 28 H 6.137815 4.978105 6.941441 6.539876 2.352348 16 17 18 19 20 16 O 0.000000 17 C 1.434224 0.000000 18 C 2.350974 1.528927 0.000000 19 N 2.274919 2.307094 1.439264 0.000000 20 C 3.630033 3.675198 2.453969 1.454911 0.000000 21 H 3.897486 4.293288 3.286862 2.098812 1.088976 22 H 4.354228 4.290955 3.049972 2.108189 1.091775 23 H 4.135382 3.944973 2.537708 2.122056 1.099776 24 H 3.244737 2.187326 1.093389 2.099534 2.837700 25 H 2.932335 2.191720 1.107209 2.126270 2.691430 26 H 2.061293 1.092662 2.187067 2.860390 4.252652 27 H 2.068912 1.092436 2.199689 3.216157 4.468060 28 H 2.054118 2.886183 2.733570 2.129349 2.729207 21 22 23 24 25 21 H 0.000000 22 H 1.769198 0.000000 23 H 1.762523 1.774242 0.000000 24 H 3.847388 3.078469 2.853123 0.000000 25 H 3.427857 3.460600 2.338956 1.775802 0.000000 26 H 4.945733 4.645217 4.638691 2.390172 3.052383 27 H 5.055478 5.177254 4.533488 2.813082 2.396167 28 H 2.548869 3.736014 3.078096 3.784844 2.762530 26 27 28 26 H 0.000000 27 H 1.777859 0.000000 28 H 3.807114 3.335317 0.000000 Stoichiometry C11H13NO3 Framework group C1[X(C11H13NO3)] Deg. of freedom 78 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 -1.707195 0.125253 0.570357 2 6 0 -0.253354 -0.145875 0.250276 3 6 0 0.732191 0.738810 0.714448 4 6 0 2.035867 0.471206 0.367037 5 6 0 2.382255 -0.631807 -0.395638 6 6 0 1.434184 -1.522894 -0.846117 7 6 0 0.101942 -1.257394 -0.508055 8 1 0 -0.675401 -1.936350 -0.831798 9 1 0 1.706556 -2.391062 -1.431880 10 8 0 3.741790 -0.640094 -0.606468 11 6 0 4.262724 0.377978 0.255912 12 8 0 3.164609 1.201448 0.666392 13 1 0 4.983930 0.982564 -0.292241 14 1 0 4.715309 -0.090116 1.137966 15 1 0 0.490685 1.586156 1.345834 16 8 0 -2.370074 -1.050380 1.002206 17 6 0 -3.713472 -1.048452 0.499936 18 6 0 -3.852930 0.276986 -0.249320 19 7 0 -2.485475 0.576405 -0.583830 20 6 0 -2.230437 1.920431 -1.079121 21 1 0 -1.301749 2.307757 -0.662725 22 1 0 -2.149746 1.926400 -2.167894 23 1 0 -3.032253 2.616221 -0.791935 24 1 0 -4.467911 0.176428 -1.147756 25 1 0 -4.315191 1.056041 0.387311 26 1 0 -3.838458 -1.908312 -0.162581 27 1 0 -4.409737 -1.142069 1.336517 28 1 0 -1.748950 0.868255 1.392652 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6601437 0.3150291 0.2941564 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 513 symmetry adapted cartesian basis functions of A symmetry. There are 483 symmetry adapted basis functions of A symmetry. 483 basis functions, 734 primitive gaussians, 513 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1004.7574153715 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 483 RedAO= T EigKep= 1.19D-06 NBF= 483 NBsUse= 482 1.00D-06 EigRej= 5.13D-07 NBFU= 482 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385381/Gau-570390.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999982 0.005574 -0.002343 0.000359 Ang= 0.69 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) = -707.578048757 A.U. after 15 cycles NFock= 15 Conv=0.37D-08 -V/T= 2.0039 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 0.005257606 0.001520737 0.000670950 2 6 -0.000562802 0.000843705 -0.001111091 3 6 0.000376768 0.001413279 0.000401904 4 6 -0.000095755 0.000213080 0.000954904 5 6 0.000923475 0.000651990 -0.000333479 6 6 -0.000795498 -0.000210303 -0.000632789 7 6 0.000088821 -0.001181836 0.000569178 8 1 0.000107092 -0.000270798 -0.000027250 9 1 0.000182826 -0.000028958 0.000248665 10 8 -0.000338780 -0.000274171 -0.000164313 11 6 0.000245721 0.000087287 -0.000030278 12 8 -0.000325569 -0.000152985 0.000190078 13 1 -0.000006045 0.000014692 -0.000016866 14 1 -0.000045948 -0.000005610 -0.000021096 15 1 -0.000340865 -0.001201589 -0.000688907 16 8 -0.001720228 0.000670647 0.000645035 17 6 0.000482714 0.000056969 -0.000699198 18 6 -0.004610792 -0.000279623 -0.008365710 19 7 -0.001243006 -0.001652399 0.007124273 20 6 0.001157711 0.001886058 -0.002214692 21 1 0.000376355 -0.001673286 0.002289279 22 1 0.000527391 -0.000520127 -0.000035721 23 1 0.000048132 0.000623556 0.000808423 24 1 0.000470475 0.000175411 -0.000429132 25 1 -0.000723037 0.000473717 0.001161325 26 1 -0.000204217 -0.000224120 0.000203515 27 1 0.000246460 -0.000405598 -0.000387748 28 1 0.000520995 -0.000549725 -0.000109258 ------------------------------------------------------------------- Cartesian Forces: Max 0.008365710 RMS 0.001606946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007795788 RMS 0.000853326 Search for a local minimum. Step number 6 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -1.58D-03 DEPred=-1.25D-03 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 5.67D-01 DXNew= 3.4730D+00 1.7004D+00 Trust test= 1.27D+00 RLast= 5.67D-01 DXMaxT set to 2.07D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00175 0.00626 0.01233 0.01495 0.01517 Eigenvalues --- 0.01589 0.02092 0.02115 0.02177 0.02223 Eigenvalues --- 0.02230 0.02254 0.02305 0.02340 0.02837 Eigenvalues --- 0.03876 0.04485 0.05616 0.05931 0.06120 Eigenvalues --- 0.06301 0.07569 0.07736 0.07912 0.08231 Eigenvalues --- 0.08764 0.08818 0.10012 0.11183 0.11701 Eigenvalues --- 0.11763 0.11932 0.14199 0.15880 0.15983 Eigenvalues --- 0.16001 0.16002 0.16153 0.17014 0.17849 Eigenvalues --- 0.21767 0.22456 0.23606 0.23683 0.24525 Eigenvalues --- 0.24814 0.25656 0.26078 0.27050 0.31829 Eigenvalues --- 0.33804 0.34093 0.34382 0.34431 0.34496 Eigenvalues --- 0.34623 0.34767 0.34807 0.34919 0.35006 Eigenvalues --- 0.35123 0.35714 0.35750 0.35923 0.37048 Eigenvalues --- 0.37560 0.39267 0.39340 0.40366 0.42056 Eigenvalues --- 0.42301 0.44931 0.46855 0.46903 0.48773 Eigenvalues --- 0.49592 0.49873 0.53732 RFO step: Lambda=-1.72413983D-03 EMin= 1.74778604D-03 Quartic linear search produced a step of 1.90358. Iteration 1 RMS(Cart)= 0.14327134 RMS(Int)= 0.05138708 Iteration 2 RMS(Cart)= 0.13439559 RMS(Int)= 0.01212497 Iteration 3 RMS(Cart)= 0.03904168 RMS(Int)= 0.00042488 Iteration 4 RMS(Cart)= 0.00060113 RMS(Int)= 0.00021808 Iteration 5 RMS(Cart)= 0.00000015 RMS(Int)= 0.00021808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85943 -0.00065 -0.01749 0.00477 -0.01272 2.84672 R2 2.67783 0.00231 0.00954 0.01174 0.02140 2.69923 R3 2.76534 0.00022 -0.01508 0.00019 -0.01466 2.75068 R4 2.09578 0.00006 0.00497 -0.00316 0.00181 2.09759 R5 2.65197 0.00022 -0.00696 0.00216 -0.00481 2.64716 R6 2.62990 0.00053 -0.00003 0.00374 0.00369 2.63359 R7 2.59923 0.00060 0.00589 0.00043 0.00631 2.60554 R8 2.04839 -0.00049 0.00121 -0.00235 -0.00114 2.04725 R9 2.61732 -0.00036 -0.00243 -0.00135 -0.00377 2.61355 R10 2.60270 -0.00010 0.00013 -0.00008 0.00005 2.60275 R11 2.60193 0.00047 0.00618 0.00045 0.00664 2.60857 R12 2.59990 -0.00017 -0.00088 -0.00046 -0.00134 2.59856 R13 2.64538 -0.00044 -0.00536 -0.00130 -0.00666 2.63871 R14 2.04494 -0.00002 -0.00005 -0.00004 -0.00009 2.04485 R15 2.04410 0.00000 0.00396 -0.00163 0.00233 2.04643 R16 2.70669 0.00008 0.00082 0.00051 0.00134 2.70803 R17 2.70730 -0.00014 0.00015 -0.00079 -0.00065 2.70665 R18 2.05810 -0.00002 -0.00009 -0.00009 -0.00018 2.05791 R19 2.07178 -0.00000 -0.00018 0.00008 -0.00010 2.07168 R20 2.71029 0.00167 0.00612 0.00033 0.00635 2.71664 R21 2.88925 -0.00072 0.00254 -0.00399 -0.00159 2.88766 R22 2.06483 0.00031 0.00180 0.00061 0.00242 2.06725 R23 2.06440 -0.00004 -0.00169 -0.00004 -0.00173 2.06268 R24 2.71981 0.00780 -0.00124 0.01975 0.01842 2.73823 R25 2.06621 -0.00011 0.00534 -0.00396 0.00137 2.06758 R26 2.09232 -0.00100 0.00497 -0.00550 -0.00054 2.09178 R27 2.74938 0.00177 -0.00259 0.00296 0.00037 2.74975 R28 2.05787 0.00116 0.00264 0.00271 0.00535 2.06322 R29 2.06316 0.00045 0.00153 0.00129 0.00282 2.06597 R30 2.07828 -0.00062 0.00119 -0.00055 0.00064 2.07892 A1 1.94471 -0.00034 -0.00591 0.00676 0.00111 1.94583 A2 1.98166 0.00050 0.00125 -0.00112 0.00030 1.98196 A3 1.88921 -0.00001 -0.00232 0.00258 0.00019 1.88939 A4 1.82074 -0.00073 0.00017 -0.00253 -0.00274 1.81800 A5 1.88835 0.00048 -0.00497 0.00324 -0.00177 1.88658 A6 1.93717 0.00010 0.01168 -0.00891 0.00278 1.93995 A7 2.08498 -0.00025 -0.00313 0.00228 -0.00089 2.08409 A8 2.09864 0.00015 -0.00685 0.00082 -0.00607 2.09257 A9 2.09952 0.00010 0.00990 -0.00303 0.00672 2.10624 A10 2.04815 0.00002 -0.00481 0.00271 -0.00219 2.04596 A11 2.12821 -0.00091 -0.01218 -0.00550 -0.01770 2.11051 A12 2.10643 0.00090 0.01703 0.00317 0.02020 2.12663 A13 2.13066 -0.00042 -0.00314 -0.00192 -0.00511 2.12555 A14 2.23791 0.00046 0.00321 0.00185 0.00506 2.24296 A15 1.91449 -0.00004 -0.00005 -0.00012 -0.00017 1.91432 A16 2.12158 0.00049 0.00451 0.00193 0.00640 2.12798 A17 1.91380 0.00013 0.00071 0.00053 0.00123 1.91503 A18 2.24770 -0.00063 -0.00522 -0.00264 -0.00787 2.23983 A19 2.04153 -0.00007 -0.00234 -0.00019 -0.00255 2.03899 A20 2.12116 -0.00027 -0.00151 -0.00244 -0.00394 2.11722 A21 2.12048 0.00034 0.00385 0.00263 0.00649 2.12698 A22 2.12473 -0.00011 -0.00403 0.00094 -0.00315 2.12158 A23 2.07252 0.00006 0.00002 0.00123 0.00127 2.07379 A24 2.08586 0.00005 0.00393 -0.00209 0.00186 2.08772 A25 1.83677 -0.00007 -0.00007 -0.00098 -0.00105 1.83572 A26 1.87789 -0.00011 -0.00116 -0.00019 -0.00136 1.87653 A27 1.90963 0.00002 -0.00032 0.00021 -0.00011 1.90951 A28 1.90823 0.00000 -0.00047 0.00001 -0.00046 1.90777 A29 1.90997 0.00001 0.00066 -0.00058 0.00007 1.91004 A30 1.90849 0.00004 0.00066 0.00025 0.00091 1.90941 A31 1.94828 0.00002 0.00056 0.00029 0.00085 1.94913 A32 1.83500 0.00007 -0.00004 -0.00051 -0.00056 1.83444 A33 1.90744 0.00105 0.00102 -0.00247 -0.00272 1.90473 A34 1.83198 0.00046 -0.00908 0.00232 -0.00790 1.82407 A35 1.89486 -0.00012 0.00621 -0.00166 0.00467 1.89953 A36 1.90571 0.00014 0.00047 0.00204 0.00305 1.90876 A37 1.95480 0.00009 -0.01129 0.00433 -0.00670 1.94810 A38 1.97299 -0.00078 0.01149 -0.00833 0.00341 1.97640 A39 1.90073 0.00023 0.00208 0.00147 0.00344 1.90417 A40 1.77990 -0.00087 -0.00780 -0.00585 -0.01480 1.76510 A41 1.95438 0.00064 -0.00722 0.01503 0.00813 1.96252 A42 1.94580 -0.00035 -0.01209 -0.00022 -0.01204 1.93376 A43 1.94180 0.00041 0.02873 -0.01194 0.01728 1.95907 A44 1.96484 0.00017 0.00883 -0.00827 0.00045 1.96529 A45 1.87796 -0.00000 -0.00945 0.01038 0.00058 1.87853 A46 1.83160 -0.00016 0.00147 -0.00766 -0.00686 1.82475 A47 2.04888 -0.00194 -0.00188 -0.01609 -0.01802 2.03086 A48 2.02400 0.00177 0.03502 -0.00119 0.03422 2.05822 A49 1.92612 0.00096 0.00013 -0.00851 -0.00845 1.91767 A50 1.93638 0.00036 0.00438 -0.00589 -0.00159 1.93479 A51 1.94738 0.00007 0.00955 0.01118 0.02068 1.96806 A52 1.89267 -0.00153 -0.00675 -0.00802 -0.01487 1.87780 A53 1.87222 0.00014 -0.00038 0.00772 0.00730 1.87953 A54 1.88687 -0.00008 -0.00762 0.00368 -0.00400 1.88287 D1 -2.35261 0.00005 0.39272 0.05309 0.44576 -1.90685 D2 0.79859 0.00014 0.41725 0.04459 0.46168 1.26028 D3 1.88091 0.00089 0.39578 0.05237 0.44829 2.32920 D4 -1.25107 0.00098 0.42031 0.04387 0.46422 -0.78686 D5 -0.27830 0.00043 0.38161 0.06269 0.44436 0.16607 D6 2.87291 0.00052 0.40614 0.05420 0.46029 -2.94999 D7 -2.50294 -0.00040 0.04111 -0.00550 0.03564 -2.46730 D8 -0.35817 -0.00044 0.03943 -0.00468 0.03489 -0.32328 D9 1.70542 -0.00048 0.05064 -0.01471 0.03587 1.74129 D10 2.75911 -0.00081 -0.00775 0.02102 0.01316 2.77227 D11 -1.24741 -0.00006 0.04003 -0.00032 0.03967 -1.20775 D12 0.63863 -0.00018 -0.00131 0.01503 0.01345 0.65208 D13 2.91529 0.00057 0.04648 -0.00632 0.03996 2.95525 D14 -1.39125 -0.00039 -0.00110 0.01686 0.01573 -1.37551 D15 0.88542 0.00036 0.04668 -0.00449 0.04224 0.92766 D16 -3.11079 -0.00023 0.01947 -0.03420 -0.01468 -3.12547 D17 0.06100 -0.00050 0.01785 -0.04879 -0.03075 0.03026 D18 0.02118 -0.00031 -0.00504 -0.02568 -0.03080 -0.00961 D19 -3.09021 -0.00058 -0.00667 -0.04026 -0.04687 -3.13708 D20 3.11797 0.00017 -0.01510 0.02630 0.01124 3.12922 D21 -0.03630 0.00018 -0.02484 0.03451 0.00970 -0.02661 D22 -0.01392 0.00026 0.00961 0.01770 0.02741 0.01349 D23 3.11498 0.00027 -0.00012 0.02591 0.02587 3.14085 D24 -0.01381 0.00017 -0.00092 0.01654 0.01554 0.00173 D25 3.10871 0.00004 0.00045 0.00267 0.00300 3.11171 D26 3.09798 0.00041 0.00014 0.03078 0.03107 3.12905 D27 -0.06269 0.00027 0.00152 0.01690 0.01853 -0.04415 D28 -0.00155 0.00004 0.00279 0.00142 0.00427 0.00272 D29 3.12587 -0.00011 0.00286 -0.01062 -0.00777 3.11810 D30 -3.12723 0.00015 0.00160 0.01298 0.01462 -3.11261 D31 0.00019 0.00000 0.00167 0.00093 0.00259 0.00278 D32 2.98541 0.00008 -0.00373 0.00942 0.00577 2.99118 D33 -0.17334 -0.00005 -0.00252 -0.00308 -0.00560 -0.17895 D34 0.00936 -0.00011 0.00152 -0.01014 -0.00863 0.00073 D35 -3.12850 -0.00015 0.00064 -0.01326 -0.01258 -3.14107 D36 -3.11511 0.00006 0.00137 0.00438 0.00570 -3.10941 D37 0.03022 0.00002 0.00049 0.00126 0.00175 0.03197 D38 0.17317 0.00002 -0.00010 0.00154 0.00145 0.17462 D39 -2.98392 -0.00013 0.00008 -0.01158 -0.01142 -2.99533 D40 -0.00161 -0.00004 -0.00774 0.00059 -0.00712 -0.00873 D41 -3.13042 -0.00005 0.00209 -0.00771 -0.00556 -3.13598 D42 3.13625 0.00000 -0.00687 0.00369 -0.00317 3.13307 D43 0.00743 -0.00001 0.00296 -0.00461 -0.00161 0.00582 D44 -0.27851 -0.00002 -0.00123 -0.00342 -0.00465 -0.28317 D45 -2.35206 0.00001 -0.00117 -0.00273 -0.00390 -2.35596 D46 1.79250 -0.00003 -0.00136 -0.00323 -0.00459 1.78790 D47 0.27832 0.00004 0.00221 0.00402 0.00622 0.28454 D48 2.35165 0.00001 0.00152 0.00383 0.00535 2.35700 D49 -1.79252 0.00007 0.00306 0.00398 0.00704 -1.78548 D50 -0.03819 -0.00044 -0.05919 -0.01091 -0.07010 -0.10829 D51 2.05489 -0.00014 -0.07418 -0.00542 -0.07987 1.97502 D52 -2.15822 0.00015 -0.06783 -0.00346 -0.07122 -2.22944 D53 0.42269 -0.00006 0.05342 0.01912 0.07230 0.49499 D54 2.50020 0.00021 0.07931 0.00871 0.08775 2.58795 D55 -1.67786 0.00041 0.05340 0.03234 0.08565 -1.59221 D56 -1.63004 -0.00024 0.05730 0.01750 0.07478 -1.55526 D57 0.44747 0.00003 0.08319 0.00709 0.09024 0.53771 D58 2.55259 0.00023 0.05728 0.03072 0.08814 2.64073 D59 2.49805 -0.00002 0.05447 0.01856 0.07282 2.57088 D60 -1.70762 0.00025 0.08036 0.00816 0.08828 -1.61934 D61 0.39750 0.00045 0.05445 0.03178 0.08618 0.48368 D62 -0.64400 -0.00044 -0.03483 -0.02135 -0.05607 -0.70007 D63 -2.93512 0.00096 -0.06032 0.00822 -0.05227 -2.98739 D64 -2.73041 -0.00088 -0.03533 -0.03006 -0.06508 -2.79549 D65 1.26166 0.00052 -0.06082 -0.00049 -0.06129 1.20037 D66 1.44319 -0.00129 -0.04955 -0.02909 -0.07875 1.36443 D67 -0.84793 0.00011 -0.07505 0.00048 -0.07495 -0.92289 D68 0.25474 0.00192 0.11724 0.11966 0.23706 0.49179 D69 2.35300 0.00087 0.11172 0.10015 0.21206 2.56506 D70 -1.82502 0.00106 0.11148 0.10838 0.22005 -1.60497 D71 2.43862 0.00154 0.15120 0.09172 0.24272 2.68134 D72 -1.74630 0.00049 0.14568 0.07221 0.21772 -1.52858 D73 0.35886 0.00068 0.14544 0.08043 0.22571 0.58457 Item Value Threshold Converged? Maximum Force 0.007796 0.000450 NO RMS Force 0.000853 0.000300 NO Maximum Displacement 1.065018 0.001800 NO RMS Displacement 0.305041 0.001200 NO Predicted change in Energy=-1.829430D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.332601 0.172599 -0.108043 2 6 0 0.327009 0.024746 1.391091 3 6 0 1.285567 0.705166 2.152983 4 6 0 1.251305 0.522284 3.519166 5 6 0 0.314757 -0.298321 4.121043 6 6 0 -0.634938 -0.981849 3.388674 7 6 0 -0.607830 -0.807892 2.003470 8 1 0 -1.335768 -1.318799 1.385568 9 1 0 -1.363431 -1.620996 3.870031 10 8 0 0.524661 -0.323413 5.479796 11 6 0 1.488639 0.707071 5.729639 12 8 0 2.092781 1.045430 4.475846 13 1 0 2.251617 0.331599 6.409939 14 1 0 0.979868 1.588008 6.138233 15 1 0 2.011477 1.356635 1.681488 16 8 0 -0.783792 0.939081 -0.562368 17 6 0 -1.279605 0.369815 -1.785787 18 6 0 -0.272373 -0.725164 -2.134419 19 7 0 0.208822 -1.092168 -0.817837 20 6 0 1.348213 -1.993464 -0.735464 21 1 0 1.885884 -1.827487 0.200168 22 1 0 1.021056 -3.036557 -0.747962 23 1 0 2.062171 -1.853486 -1.560645 24 1 0 -0.735547 -1.568087 -2.655992 25 1 0 0.530149 -0.328183 -2.785301 26 1 0 -2.276610 -0.042457 -1.604900 27 1 0 -1.348213 1.149856 -2.546212 28 1 0 1.260083 0.707308 -0.401225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506418 0.000000 3 C 2.510780 1.400816 0.000000 4 C 3.758051 2.372882 1.378795 0.000000 5 C 4.255262 2.749029 2.413031 1.383030 0.000000 6 C 3.807350 2.434936 2.839241 2.416063 1.380397 7 C 2.510829 1.393635 2.428303 2.742825 2.365364 8 H 2.690464 2.137749 3.399524 3.825543 3.353869 9 H 4.681728 3.422162 3.921284 3.399059 2.151462 10 O 5.613097 4.108258 3.564356 2.255501 1.375099 11 C 5.975000 4.542901 3.582417 2.230844 2.230783 12 O 4.987194 3.698034 2.482552 1.377316 2.256750 13 H 6.796470 5.383968 4.381150 3.064891 3.063865 14 H 6.437259 5.040374 4.093296 2.840591 2.840715 15 H 2.724516 2.166955 1.083358 2.156633 3.401349 16 O 1.428369 2.426085 3.422002 4.579766 4.967123 17 C 2.335150 3.576708 4.712376 5.879735 6.154595 18 C 2.297427 3.653881 4.780673 5.986714 6.297438 19 N 1.455597 2.478069 3.635321 4.743714 5.003394 20 C 2.473248 3.104555 3.953436 4.943709 5.246637 21 H 2.551083 2.697991 3.253951 4.115807 4.492221 22 H 3.343972 3.798529 4.741934 5.561182 5.630631 23 H 3.034219 3.905290 4.576118 5.666240 6.144394 24 H 3.265421 4.477167 5.690240 6.815410 6.974500 25 H 2.730846 4.196198 5.101482 6.402317 6.909767 26 H 3.015760 3.969800 5.231609 6.246692 6.290236 27 H 3.118467 4.424320 5.405275 6.628738 7.022463 28 H 1.109996 2.132819 2.554337 3.924765 4.728196 6 7 8 9 10 6 C 0.000000 7 C 1.396347 0.000000 8 H 2.148751 1.082923 0.000000 9 H 1.082088 2.171663 2.502927 0.000000 10 O 2.480121 3.688102 4.605941 2.799992 0.000000 11 C 3.583594 4.535927 5.563487 4.124602 1.433029 12 O 3.568228 4.103748 5.185976 4.407067 2.310984 13 H 4.380113 5.375114 6.390419 4.830355 2.067990 14 H 4.095343 5.035612 6.033202 4.575314 2.072265 15 H 3.922564 3.413154 4.295296 5.004599 4.411387 16 O 4.395777 3.109083 3.032680 5.151323 6.309809 17 C 5.386802 4.024518 3.593336 5.996552 7.518287 18 C 5.540929 4.152288 3.724717 6.168171 7.666351 19 N 4.291717 2.950848 2.700391 4.972699 6.352237 20 C 4.686658 3.568395 3.486790 5.357455 6.488202 21 H 4.151652 3.241926 3.470299 4.905973 5.655938 22 H 4.906719 3.897511 3.613483 5.386598 6.811205 23 H 5.703500 4.574395 4.529023 6.425032 7.367012 24 H 6.073861 4.722795 4.093485 6.556372 8.326367 25 H 6.316856 4.945447 4.675373 7.039208 8.265100 26 H 5.339786 4.048586 3.384837 5.770662 7.623580 27 H 6.346322 5.008049 4.642554 6.988993 8.372275 28 H 4.561544 3.401101 3.746489 5.526975 6.015783 11 12 13 14 15 11 C 0.000000 12 O 1.432296 0.000000 13 H 1.089001 2.067729 0.000000 14 H 1.096288 2.072799 1.808241 0.000000 15 H 4.133138 2.812810 4.844236 4.580429 0.000000 16 O 6.693812 5.802549 7.628618 6.959142 3.608707 17 C 8.016143 7.144053 8.924176 8.329424 4.881294 18 C 8.185100 7.240480 8.971807 8.680762 4.910295 19 N 6.909749 6.011797 7.644663 7.494315 3.936092 20 C 7.007865 6.078405 7.568279 7.759531 4.183866 21 H 6.095641 5.155374 6.584578 6.909927 3.514074 22 H 7.496179 6.715607 8.005891 8.295057 5.116961 23 H 7.748138 6.696557 8.266844 8.502234 4.562770 24 H 8.968956 8.105124 9.732578 9.499578 5.908796 25 H 8.631029 7.553336 9.378231 9.138024 4.998514 26 H 8.278548 7.566409 9.213164 8.556820 5.580815 27 H 8.759767 7.820528 9.687155 9.001751 5.404047 28 H 6.135123 4.959187 6.893204 6.604442 2.307360 16 17 18 19 20 16 O 0.000000 17 C 1.437584 0.000000 18 C 2.345762 1.528083 0.000000 19 N 2.275196 2.299943 1.449010 0.000000 20 C 3.629769 3.686963 2.488365 1.455105 0.000000 21 H 3.919506 4.335029 3.365038 2.095128 1.091808 22 H 4.370082 4.239516 2.989609 2.108377 1.093266 23 H 4.110291 4.020102 2.655640 2.136884 1.100115 24 H 3.266723 2.192880 1.094116 2.120648 2.865559 25 H 2.876427 2.182072 1.106925 2.134910 2.764818 26 H 2.068525 1.093941 2.182531 2.810468 4.207337 27 H 2.073316 1.091521 2.200615 3.230838 4.519954 28 H 2.063276 2.912203 2.721094 2.125283 2.722802 21 22 23 24 25 21 H 0.000000 22 H 1.763158 0.000000 23 H 1.769807 1.773141 0.000000 24 H 3.885465 2.980376 3.018023 0.000000 25 H 3.605406 3.424475 2.484637 1.776533 0.000000 26 H 4.875546 4.535810 4.701787 2.409817 3.058248 27 H 5.183296 5.135484 4.649960 2.788302 2.402084 28 H 2.679270 3.767477 2.923229 3.774114 2.699790 26 27 28 26 H 0.000000 27 H 1.780337 0.000000 28 H 3.810403 3.405881 0.000000 Stoichiometry C11H13NO3 Framework group C1[X(C11H13NO3)] Deg. of freedom 78 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 -1.689188 0.576748 0.137436 2 6 0 -0.250059 0.131553 0.134911 3 6 0 0.764478 1.084467 -0.023061 4 6 0 2.064442 0.625188 -0.038235 5 6 0 2.363917 -0.718521 0.094169 6 6 0 1.379518 -1.674311 0.245564 7 6 0 0.058568 -1.221859 0.258367 8 1 0 -0.749426 -1.932570 0.379855 9 1 0 1.625188 -2.723072 0.348818 10 8 0 3.724585 -0.900717 0.014888 11 6 0 4.283258 0.417987 0.064651 12 8 0 3.226258 1.344650 -0.210155 13 1 0 5.055525 0.512789 -0.697280 14 1 0 4.680222 0.605802 1.069137 15 1 0 0.529310 2.137970 -0.115227 16 8 0 -2.267749 0.469533 1.438978 17 6 0 -3.624205 0.009794 1.315230 18 6 0 -3.886803 -0.007571 -0.190020 19 7 0 -2.552056 -0.239231 -0.704230 20 6 0 -2.346202 -0.128046 -2.140403 21 1 0 -1.308149 0.139979 -2.346929 22 1 0 -2.546477 -1.081082 -2.637236 23 1 0 -2.987386 0.636053 -2.604398 24 1 0 -4.586229 -0.796295 -0.482950 25 1 0 -4.310561 0.958186 -0.526211 26 1 0 -3.698614 -0.991756 1.748899 27 1 0 -4.286355 0.685080 1.860174 28 1 0 -1.723756 1.643221 -0.168392 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6819260 0.3044608 0.3032614 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 513 symmetry adapted cartesian basis functions of A symmetry. There are 483 symmetry adapted basis functions of A symmetry. 483 basis functions, 734 primitive gaussians, 513 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1005.1037415776 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 483 RedAO= T EigKep= 1.07D-06 NBF= 483 NBsUse= 482 1.00D-06 EigRej= 4.68D-07 NBFU= 482 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385381/Gau-570390.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.897629 0.440709 -0.006079 0.000993 Ang= 52.30 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) = -707.580312323 A.U. after 15 cycles NFock= 15 Conv=0.58D-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 0.002824971 0.002083196 -0.002686116 2 6 -0.000441456 -0.003445874 -0.000101569 3 6 -0.000179657 0.000846988 0.002080401 4 6 0.000419832 0.001584546 -0.002099366 5 6 -0.002110190 -0.001305608 0.000051777 6 6 0.001411761 0.000889813 0.002116354 7 6 -0.001847756 0.001415602 0.000228793 8 1 0.001087053 0.000009508 0.000161135 9 1 0.000135404 -0.000137543 0.000045913 10 8 0.000279024 -0.000048625 0.000218046 11 6 0.000102401 -0.000162522 -0.000082116 12 8 -0.000149053 -0.000134672 -0.000180665 13 1 -0.000005167 0.000057406 0.000015095 14 1 -0.000017352 0.000018650 -0.000037802 15 1 0.000549949 -0.000466838 0.000860053 16 8 -0.000617482 0.001133462 -0.000466017 17 6 0.001495746 -0.001424238 0.001371544 18 6 -0.001273944 -0.000105629 -0.004552331 19 7 -0.001535790 -0.003061168 0.004042094 20 6 0.001253542 0.000854935 -0.002111985 21 1 -0.001694771 -0.000843852 -0.000219514 22 1 -0.000530043 0.000545517 -0.001060063 23 1 0.000487401 0.001572375 -0.000192695 24 1 0.000746577 -0.000065794 0.001698592 25 1 0.000077117 -0.000470505 0.001354907 26 1 0.000224740 0.000259733 0.000061804 27 1 0.000388733 0.000177827 -0.000142754 28 1 -0.001081591 0.000223310 -0.000373515 ------------------------------------------------------------------- Cartesian Forces: Max 0.004552331 RMS 0.001318066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003349150 RMS 0.000819297 Search for a local minimum. Step number 7 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -2.26D-03 DEPred=-1.83D-03 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.29D+00 DXNew= 3.4730D+00 3.8797D+00 Trust test= 1.24D+00 RLast= 1.29D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00136 0.00653 0.01249 0.01457 0.01500 Eigenvalues --- 0.01659 0.02090 0.02115 0.02176 0.02207 Eigenvalues --- 0.02225 0.02254 0.02307 0.02340 0.02687 Eigenvalues --- 0.03877 0.04538 0.05638 0.05943 0.06130 Eigenvalues --- 0.06356 0.07581 0.07584 0.07933 0.08108 Eigenvalues --- 0.08744 0.08802 0.10017 0.11127 0.11690 Eigenvalues --- 0.11718 0.11920 0.14403 0.15977 0.15982 Eigenvalues --- 0.15998 0.16102 0.16203 0.17091 0.17853 Eigenvalues --- 0.21768 0.22453 0.23630 0.23728 0.24617 Eigenvalues --- 0.24877 0.25348 0.26027 0.27015 0.31955 Eigenvalues --- 0.33803 0.34093 0.34385 0.34420 0.34495 Eigenvalues --- 0.34644 0.34735 0.34816 0.34919 0.34990 Eigenvalues --- 0.35291 0.35701 0.35750 0.35928 0.37039 Eigenvalues --- 0.37423 0.39322 0.39619 0.40504 0.42098 Eigenvalues --- 0.42634 0.45157 0.46846 0.46906 0.48779 Eigenvalues --- 0.49597 0.50156 0.56270 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-1.32615719D-03. DidBck=F Rises=F RFO-DIIS coefs: 1.45074 -0.45074 Iteration 1 RMS(Cart)= 0.13797176 RMS(Int)= 0.00587978 Iteration 2 RMS(Cart)= 0.00988431 RMS(Int)= 0.00012923 Iteration 3 RMS(Cart)= 0.00005823 RMS(Int)= 0.00012617 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84672 0.00335 -0.00573 0.00847 0.00274 2.84946 R2 2.69923 0.00030 0.00965 0.00101 0.01071 2.70994 R3 2.75068 0.00190 -0.00661 0.00820 0.00170 2.75238 R4 2.09759 -0.00070 0.00082 -0.00140 -0.00058 2.09701 R5 2.64716 0.00164 -0.00217 0.00381 0.00168 2.64884 R6 2.63359 0.00064 0.00166 0.00079 0.00249 2.63608 R7 2.60554 -0.00172 0.00284 -0.00411 -0.00126 2.60429 R8 2.04725 -0.00029 -0.00051 -0.00025 -0.00076 2.04649 R9 2.61355 0.00077 -0.00170 0.00219 0.00047 2.61402 R10 2.60275 -0.00027 0.00002 -0.00080 -0.00077 2.60198 R11 2.60857 -0.00177 0.00299 -0.00407 -0.00111 2.60746 R12 2.59856 0.00018 -0.00061 0.00044 -0.00016 2.59840 R13 2.63871 0.00167 -0.00300 0.00474 0.00173 2.64045 R14 2.04485 0.00001 -0.00004 0.00002 -0.00002 2.04483 R15 2.04643 -0.00083 0.00105 -0.00216 -0.00111 2.04532 R16 2.70803 -0.00002 0.00060 -0.00015 0.00045 2.70848 R17 2.70665 -0.00003 -0.00029 -0.00005 -0.00036 2.70629 R18 2.05791 -0.00001 -0.00008 -0.00004 -0.00013 2.05779 R19 2.07168 0.00001 -0.00005 -0.00001 -0.00005 2.07163 R20 2.71664 -0.00016 0.00286 -0.00341 -0.00060 2.71604 R21 2.88766 -0.00090 -0.00072 -0.00617 -0.00697 2.88069 R22 2.06725 -0.00029 0.00109 -0.00078 0.00031 2.06756 R23 2.06268 0.00020 -0.00078 0.00071 -0.00007 2.06261 R24 2.73823 -0.00042 0.00830 0.01341 0.02170 2.75993 R25 2.06758 -0.00108 0.00062 -0.00252 -0.00190 2.06568 R26 2.09178 -0.00091 -0.00024 -0.00450 -0.00474 2.08704 R27 2.74975 -0.00190 0.00017 0.00335 0.00352 2.75327 R28 2.06322 -0.00115 0.00241 -0.00222 0.00019 2.06341 R29 2.06597 -0.00035 0.00127 -0.00060 0.00067 2.06664 R30 2.07892 0.00066 0.00029 -0.00046 -0.00017 2.07874 A1 1.94583 -0.00073 0.00050 -0.01611 -0.01552 1.93031 A2 1.98196 0.00205 0.00013 0.01482 0.01502 1.99697 A3 1.88939 0.00015 0.00008 0.00468 0.00458 1.89398 A4 1.81800 -0.00057 -0.00123 0.00464 0.00327 1.82127 A5 1.88658 -0.00057 -0.00080 -0.00898 -0.00978 1.87680 A6 1.93995 -0.00048 0.00125 -0.00060 0.00059 1.94054 A7 2.08409 -0.00076 -0.00040 -0.00691 -0.00772 2.07637 A8 2.09257 0.00240 -0.00274 0.01296 0.00981 2.10237 A9 2.10624 -0.00163 0.00303 -0.00481 -0.00202 2.10422 A10 2.04596 0.00080 -0.00099 0.00270 0.00175 2.04772 A11 2.11051 0.00051 -0.00798 0.00405 -0.00401 2.10650 A12 2.12663 -0.00131 0.00910 -0.00667 0.00235 2.12897 A13 2.12555 0.00058 -0.00230 0.00184 -0.00049 2.12506 A14 2.24296 -0.00040 0.00228 -0.00134 0.00089 2.24385 A15 1.91432 -0.00018 -0.00008 -0.00067 -0.00076 1.91356 A16 2.12798 -0.00036 0.00288 -0.00220 0.00063 2.12861 A17 1.91503 -0.00006 0.00055 -0.00017 0.00039 1.91542 A18 2.23983 0.00043 -0.00355 0.00228 -0.00129 2.23854 A19 2.03899 0.00029 -0.00115 0.00133 0.00018 2.03916 A20 2.11722 -0.00021 -0.00178 -0.00100 -0.00277 2.11445 A21 2.12698 -0.00008 0.00293 -0.00033 0.00260 2.12957 A22 2.12158 0.00033 -0.00142 0.00136 -0.00003 2.12155 A23 2.07379 -0.00047 0.00057 -0.00349 -0.00298 2.07081 A24 2.08772 0.00015 0.00084 0.00233 0.00310 2.09082 A25 1.83572 -0.00007 -0.00047 -0.00033 -0.00081 1.83491 A26 1.87653 0.00012 -0.00061 0.00011 -0.00051 1.87602 A27 1.90951 -0.00000 -0.00005 0.00049 0.00044 1.90996 A28 1.90777 -0.00002 -0.00021 -0.00030 -0.00050 1.90728 A29 1.91004 -0.00003 0.00003 0.00024 0.00027 1.91031 A30 1.90941 -0.00006 0.00041 -0.00044 -0.00003 1.90938 A31 1.94913 -0.00000 0.00038 -0.00010 0.00029 1.94942 A32 1.83444 0.00019 -0.00025 0.00070 0.00045 1.83489 A33 1.90473 -0.00054 -0.00122 0.00195 0.00007 1.90480 A34 1.82407 0.00136 -0.00356 0.00177 -0.00239 1.82168 A35 1.89953 -0.00048 0.00210 0.00151 0.00374 1.90327 A36 1.90876 -0.00053 0.00138 -0.00239 -0.00078 1.90799 A37 1.94810 0.00003 -0.00302 0.00276 -0.00012 1.94797 A38 1.97640 -0.00064 0.00154 -0.00443 -0.00278 1.97362 A39 1.90417 0.00025 0.00155 0.00088 0.00237 1.90654 A40 1.76510 -0.00068 -0.00667 0.00612 -0.00110 1.76401 A41 1.96252 0.00091 0.00367 0.00679 0.01067 1.97319 A42 1.93376 0.00044 -0.00543 -0.00680 -0.01219 1.92158 A43 1.95907 -0.00067 0.00779 -0.00824 -0.00027 1.95880 A44 1.96529 -0.00026 0.00020 -0.00509 -0.00496 1.96033 A45 1.87853 0.00025 0.00026 0.00673 0.00695 1.88549 A46 1.82475 0.00050 -0.00309 -0.00696 -0.01035 1.81440 A47 2.03086 0.00097 -0.00812 -0.00118 -0.00926 2.02161 A48 2.05822 -0.00249 0.01542 -0.01720 -0.00181 2.05641 A49 1.91767 -0.00027 -0.00381 0.00197 -0.00191 1.91576 A50 1.93479 -0.00078 -0.00072 -0.00620 -0.00697 1.92782 A51 1.96806 -0.00101 0.00932 0.00207 0.01136 1.97942 A52 1.87780 0.00044 -0.00670 -0.00227 -0.00906 1.86874 A53 1.87953 0.00080 0.00329 0.00306 0.00630 1.88583 A54 1.88287 0.00093 -0.00180 0.00139 -0.00043 1.88244 D1 -1.90685 0.00067 0.20092 0.01479 0.21565 -1.69120 D2 1.26028 -0.00017 0.20810 -0.04019 0.16777 1.42804 D3 2.32920 0.00053 0.20206 0.01014 0.21237 2.54157 D4 -0.78686 -0.00031 0.20924 -0.04485 0.16448 -0.62237 D5 0.16607 -0.00037 0.20029 -0.00283 0.19747 0.36354 D6 -2.94999 -0.00121 0.20747 -0.05781 0.14959 -2.80040 D7 -2.46730 -0.00127 0.01606 -0.00619 0.00995 -2.45735 D8 -0.32328 0.00044 0.01573 0.00573 0.02150 -0.30178 D9 1.74129 -0.00066 0.01617 0.00323 0.01930 1.76059 D10 2.77227 -0.00022 0.00593 -0.02067 -0.01483 2.75744 D11 -1.20775 -0.00240 0.01788 -0.05144 -0.03349 -1.24124 D12 0.65208 -0.00010 0.00606 -0.01233 -0.00642 0.64566 D13 2.95525 -0.00228 0.01801 -0.04309 -0.02508 2.93016 D14 -1.37551 0.00111 0.00709 -0.00410 0.00295 -1.37257 D15 0.92766 -0.00107 0.01904 -0.03486 -0.01572 0.91194 D16 -3.12547 -0.00080 -0.00662 -0.04163 -0.04801 3.10971 D17 0.03026 -0.00090 -0.01386 -0.04797 -0.06153 -0.03127 D18 -0.00961 0.00011 -0.01388 0.01406 0.00011 -0.00950 D19 -3.13708 0.00001 -0.02112 0.00772 -0.01342 3.13269 D20 3.12922 0.00057 0.00507 0.03277 0.03808 -3.11589 D21 -0.02661 0.00094 0.00437 0.04921 0.05373 0.02713 D22 0.01349 -0.00030 0.01236 -0.02289 -0.01049 0.00300 D23 3.14085 0.00007 0.01166 -0.00646 0.00516 -3.13718 D24 0.00173 0.00009 0.00701 -0.00016 0.00685 0.00858 D25 3.11171 -0.00010 0.00135 -0.00785 -0.00655 3.10516 D26 3.12905 0.00020 0.01401 0.00633 0.02051 -3.13363 D27 -0.04415 0.00001 0.00835 -0.00135 0.00711 -0.03705 D28 0.00272 -0.00010 0.00192 -0.00561 -0.00367 -0.00095 D29 3.11810 -0.00021 -0.00350 -0.00874 -0.01226 3.10584 D30 -3.11261 0.00006 0.00659 0.00079 0.00743 -3.10518 D31 0.00278 -0.00005 0.00117 -0.00234 -0.00117 0.00161 D32 2.99118 0.00019 0.00260 0.00805 0.01072 3.00191 D33 -0.17895 0.00003 -0.00253 0.00116 -0.00138 -0.18032 D34 0.00073 -0.00008 -0.00389 -0.00253 -0.00646 -0.00573 D35 -3.14107 -0.00012 -0.00567 -0.00189 -0.00754 3.13457 D36 -3.10941 0.00006 0.00257 0.00129 0.00381 -3.10561 D37 0.03197 0.00003 0.00079 0.00193 0.00273 0.03470 D38 0.17462 0.00002 0.00065 0.00242 0.00307 0.17768 D39 -2.99533 -0.00011 -0.00515 -0.00106 -0.00618 -3.00151 D40 -0.00873 0.00027 -0.00321 0.01656 0.01339 0.00466 D41 -3.13598 -0.00010 -0.00251 0.00004 -0.00239 -3.13837 D42 3.13307 0.00030 -0.00143 0.01591 0.01448 -3.13563 D43 0.00582 -0.00007 -0.00073 -0.00060 -0.00130 0.00452 D44 -0.28317 -0.00002 -0.00210 -0.00169 -0.00379 -0.28696 D45 -2.35596 -0.00005 -0.00176 -0.00231 -0.00406 -2.36002 D46 1.78790 -0.00003 -0.00207 -0.00232 -0.00438 1.78352 D47 0.28454 0.00004 0.00280 0.00049 0.00330 0.28785 D48 2.35700 0.00009 0.00241 0.00128 0.00369 2.36069 D49 -1.78548 0.00003 0.00317 0.00103 0.00421 -1.78127 D50 -0.10829 -0.00025 -0.03160 -0.00285 -0.03447 -0.14276 D51 1.97502 0.00028 -0.03600 0.00205 -0.03407 1.94095 D52 -2.22944 -0.00000 -0.03210 0.00261 -0.02943 -2.25887 D53 0.49499 0.00023 0.03259 -0.00181 0.03070 0.52569 D54 2.58795 -0.00054 0.03955 -0.00475 0.03473 2.62269 D55 -1.59221 0.00071 0.03861 0.00373 0.04229 -1.54992 D56 -1.55526 -0.00001 0.03371 -0.00601 0.02772 -1.52754 D57 0.53771 -0.00078 0.04067 -0.00895 0.03175 0.56946 D58 2.64073 0.00047 0.03973 -0.00047 0.03931 2.68003 D59 2.57088 0.00011 0.03282 -0.00596 0.02678 2.59766 D60 -1.61934 -0.00066 0.03979 -0.00889 0.03082 -1.58853 D61 0.48368 0.00059 0.03884 -0.00041 0.03837 0.52205 D62 -0.70007 0.00016 -0.02527 0.00949 -0.01567 -0.71574 D63 -2.98739 0.00034 -0.02356 0.03145 0.00790 -2.97949 D64 -2.79549 -0.00020 -0.02934 0.00174 -0.02746 -2.82296 D65 1.20037 -0.00002 -0.02762 0.02370 -0.00389 1.19648 D66 1.36443 0.00016 -0.03550 0.00278 -0.03271 1.33172 D67 -0.92289 0.00034 -0.03378 0.02474 -0.00914 -0.93203 D68 0.49179 0.00163 0.10685 0.08094 0.18786 0.67966 D69 2.56506 0.00153 0.09558 0.07554 0.17124 2.73630 D70 -1.60497 0.00147 0.09918 0.07431 0.17356 -1.43141 D71 2.68134 0.00091 0.10940 0.05236 0.16166 2.84300 D72 -1.52858 0.00080 0.09813 0.04695 0.14504 -1.38354 D73 0.58457 0.00074 0.10173 0.04573 0.14736 0.73193 Item Value Threshold Converged? Maximum Force 0.003349 0.000450 NO RMS Force 0.000819 0.000300 NO Maximum Displacement 0.567499 0.001800 NO RMS Displacement 0.143228 0.001200 NO Predicted change in Energy=-8.218323D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.409250 0.107066 -0.102479 2 6 0 0.408451 -0.053074 1.396860 3 6 0 1.276722 0.735572 2.164274 4 6 0 1.220695 0.589317 3.533475 5 6 0 0.353343 -0.304537 4.135293 6 6 0 -0.503784 -1.097824 3.400514 7 6 0 -0.462391 -0.953006 2.011392 8 1 0 -1.116537 -1.549539 1.388745 9 1 0 -1.172424 -1.797392 3.884682 10 8 0 0.534616 -0.281765 5.498113 11 6 0 1.387325 0.843839 5.743391 12 8 0 1.985820 1.210456 4.495061 13 1 0 2.166270 0.561109 6.449851 14 1 0 0.784741 1.679651 6.117688 15 1 0 1.959425 1.428960 1.688958 16 8 0 -0.645401 0.986113 -0.516545 17 6 0 -1.231231 0.481255 -1.728014 18 6 0 -0.316923 -0.666533 -2.140811 19 7 0 0.162918 -1.124683 -0.839701 20 6 0 1.241909 -2.103510 -0.818942 21 1 0 1.699395 -2.127795 0.172210 22 1 0 0.852427 -3.105967 -1.017403 23 1 0 2.033288 -1.897360 -1.554653 24 1 0 -0.839743 -1.454188 -2.689582 25 1 0 0.500686 -0.289290 -2.780293 26 1 0 -2.245919 0.131644 -1.515306 27 1 0 -1.274533 1.281525 -2.468980 28 1 0 1.370157 0.571228 -0.406816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507867 0.000000 3 C 2.507130 1.401707 0.000000 4 C 3.756484 2.374348 1.378129 0.000000 5 C 4.258081 2.750506 2.412337 1.383278 0.000000 6 C 3.815279 2.436864 2.838985 2.416185 1.379809 7 C 2.520310 1.394952 2.428823 2.743769 2.365774 8 H 2.701132 2.136600 3.398657 3.825862 3.354714 9 H 4.693198 3.425065 3.920973 3.398050 2.149276 10 O 5.615473 4.109562 3.563731 2.255946 1.375012 11 C 5.972744 4.544775 3.582462 2.230757 2.230217 12 O 4.984016 3.699115 2.482116 1.376909 2.256018 13 H 6.798993 5.385152 4.380399 3.065968 3.064837 14 H 6.426858 5.042831 4.094242 2.838493 2.837780 15 H 2.712876 2.165010 1.082956 2.157073 3.401332 16 O 1.434038 2.419014 3.308190 4.476876 4.929793 17 C 2.339564 3.569160 4.637285 5.805763 6.124273 18 C 2.297951 3.663006 4.799933 6.011567 6.322165 19 N 1.456496 2.492155 3.704723 4.814701 5.045737 20 C 2.468457 3.131887 4.118395 5.118134 5.345118 21 H 2.595097 2.733271 3.513665 4.348557 4.565320 22 H 3.370026 3.917389 5.006049 5.873775 5.886202 23 H 2.960410 3.840952 4.618998 5.721268 6.142864 24 H 3.269648 4.496679 5.730131 6.866422 7.023110 25 H 2.708532 4.184843 5.108945 6.415140 6.917172 26 H 3.007758 3.944681 5.129623 6.141421 6.235037 27 H 3.132860 4.422478 5.317332 6.537185 6.984411 28 H 1.109689 2.137259 2.578031 3.943165 4.736203 6 7 8 9 10 6 C 0.000000 7 C 1.397264 0.000000 8 H 2.150983 1.082335 0.000000 9 H 1.082078 2.174017 2.508836 0.000000 10 O 2.478740 3.688063 4.606568 2.795403 0.000000 11 C 3.582656 4.536289 5.564219 4.121070 1.433268 12 O 3.567116 4.104011 5.185691 4.403887 2.310590 13 H 4.379464 5.376087 6.391123 4.825919 2.068462 14 H 4.093617 5.034668 6.033691 4.572378 2.072097 15 H 3.921921 3.412171 4.292217 5.003902 4.412065 16 O 4.439167 3.191260 3.206498 5.234162 6.259079 17 C 5.415208 4.078159 3.721756 6.057892 7.477790 18 C 5.561224 4.164615 3.725164 6.190096 7.695864 19 N 4.292393 2.923904 2.604511 4.955347 6.404417 20 C 4.675752 3.498441 3.277656 5.295922 6.612428 21 H 4.041880 3.071814 3.121508 4.705206 5.755848 22 H 5.038844 3.941775 3.476901 5.462859 7.108381 23 H 5.624027 4.453863 4.325040 6.314503 7.389024 24 H 6.109758 4.742651 4.088821 6.591617 8.384617 25 H 6.313879 4.932371 4.645914 7.035308 8.278479 26 H 5.358350 4.098175 3.540535 5.833819 7.555814 27 H 6.380151 5.072124 4.787685 7.061104 8.318142 28 H 4.559951 3.395475 3.728986 5.521959 6.024443 11 12 13 14 15 11 C 0.000000 12 O 1.432107 0.000000 13 H 1.088933 2.067708 0.000000 14 H 1.096261 2.072596 1.808339 0.000000 15 H 4.136193 2.814721 4.843764 4.588723 0.000000 16 O 6.583238 5.664790 7.524413 6.821975 3.441725 17 C 7.925289 7.043282 8.855894 8.188732 4.770129 18 C 8.206481 7.270523 9.026229 8.655694 4.923411 19 N 6.979352 6.102092 7.745507 7.527032 4.017792 20 C 7.195292 6.306695 7.796793 7.914426 4.391212 21 H 6.321871 5.469278 6.845214 7.119125 3.875390 22 H 7.848276 7.092486 8.422204 8.591639 5.395869 23 H 7.822588 6.801457 8.374595 8.556792 4.646598 24 H 9.019745 8.167205 9.829892 9.488304 5.943021 25 H 8.644264 7.575331 9.417691 9.117647 5.005448 26 H 8.148396 7.429398 9.115677 8.357261 5.443827 27 H 8.644079 7.689787 9.586640 8.839117 5.269599 28 H 6.156270 4.981571 6.902737 6.643829 2.339917 16 17 18 19 20 16 O 0.000000 17 C 1.437267 0.000000 18 C 2.340379 1.524394 0.000000 19 N 2.283258 2.304732 1.460492 0.000000 20 C 3.633063 3.691049 2.498439 1.456967 0.000000 21 H 3.958393 4.359652 3.398660 2.095461 1.091909 22 H 4.386282 4.208891 2.929209 2.105348 1.093620 23 H 4.070314 4.042889 2.716985 2.146269 1.100023 24 H 3.273367 2.196319 1.093111 2.129780 2.873010 25 H 2.839845 2.168079 1.104415 2.139595 2.772671 26 H 2.071062 1.094105 2.179305 2.799517 4.200688 27 H 2.072458 1.091484 2.195368 3.242014 4.529191 28 H 2.060739 2.919055 2.717541 2.126248 2.709339 21 22 23 24 25 21 H 0.000000 22 H 1.757657 0.000000 23 H 1.773877 1.773077 0.000000 24 H 3.884691 2.896204 3.120701 0.000000 25 H 3.678896 3.341433 2.537115 1.778192 0.000000 26 H 4.849565 4.508856 4.736034 2.423039 3.053066 27 H 5.238664 5.087350 4.677926 2.778819 2.390769 28 H 2.779998 3.763326 2.801999 3.767890 2.670181 26 27 28 26 H 0.000000 27 H 1.781940 0.000000 28 H 3.807622 3.428037 0.000000 Stoichiometry C11H13NO3 Framework group C1[X(C11H13NO3)] Deg. of freedom 78 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 -1.682613 0.485461 -0.314107 2 6 0 -0.245695 0.109333 -0.054380 3 6 0 0.771063 0.826188 -0.700216 4 6 0 2.072671 0.479545 -0.408851 5 6 0 2.373877 -0.540173 0.475969 6 6 0 1.390381 -1.265722 1.116426 7 6 0 0.066405 -0.918436 0.835663 8 1 0 -0.743189 -1.454389 1.313953 9 1 0 1.640865 -2.065131 1.801333 10 8 0 3.737036 -0.705430 0.547714 11 6 0 4.287500 0.419253 -0.149663 12 8 0 3.236406 0.996858 -0.932290 13 1 0 5.086372 0.081639 -0.808142 14 1 0 4.646556 1.156135 0.578259 15 1 0 0.531063 1.619006 -1.397808 16 8 0 -2.171136 1.353902 0.717212 17 6 0 -3.528217 0.997964 1.029264 18 6 0 -3.906242 -0.023738 -0.037038 19 7 0 -2.609458 -0.638066 -0.309047 20 6 0 -2.511974 -1.546517 -1.443933 21 1 0 -1.463626 -1.688521 -1.714242 22 1 0 -2.911957 -2.530008 -1.181708 23 1 0 -3.048773 -1.190938 -2.335820 24 1 0 -4.644086 -0.751734 0.310093 25 1 0 -4.321833 0.488344 -0.922921 26 1 0 -3.561777 0.563986 2.033057 27 1 0 -4.151458 1.893651 1.003699 28 1 0 -1.733335 1.042843 -1.272314 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6715140 0.3070638 0.2982558 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 513 symmetry adapted cartesian basis functions of A symmetry. There are 483 symmetry adapted basis functions of A symmetry. 483 basis functions, 734 primitive gaussians, 513 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1003.9392989798 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 483 RedAO= T EigKep= 2.06D-06 NBF= 483 NBsUse= 481 1.00D-06 EigRej= 9.82D-07 NBFU= 481 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385381/Gau-570390.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.941389 0.337251 -0.006071 0.003288 Ang= 39.43 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) = -707.581396557 A.U. after 13 cycles NFock= 13 Conv=0.22D-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 0.001092633 0.001883540 -0.002804902 2 6 -0.001961660 -0.003094684 0.000684752 3 6 0.000510357 -0.000109009 0.001367154 4 6 0.000721325 0.001179461 -0.002512852 5 6 -0.002361715 -0.002034235 0.000107285 6 6 0.001505131 0.001396048 0.002130682 7 6 -0.000100174 0.001073566 -0.000676908 8 1 0.000255004 0.000309800 0.000124173 9 1 -0.000058510 -0.000150643 -0.000232732 10 8 0.000438577 0.000294140 0.000263890 11 6 -0.000126662 -0.000194236 -0.000143442 12 8 0.000050720 0.000056275 -0.000158007 13 1 -0.000003102 0.000019759 0.000002467 14 1 0.000020818 0.000053672 -0.000008235 15 1 0.000422734 0.000344043 0.001116838 16 8 -0.000169242 0.000421356 -0.000671460 17 6 0.001008576 -0.001640403 0.001895103 18 6 0.001468323 -0.001607534 0.000115845 19 7 -0.001612714 -0.001070328 0.000993964 20 6 -0.000984026 0.000160601 -0.001564559 21 1 -0.001442943 0.000571674 -0.000639625 22 1 -0.000694590 0.001254962 -0.001385287 23 1 0.000795953 0.002095164 -0.000468365 24 1 0.000476114 -0.000343833 0.001804445 25 1 0.001117881 -0.001224476 0.000425763 26 1 0.000178718 0.000383708 0.000124555 27 1 0.000171352 0.000270763 0.000027974 28 1 -0.000718876 -0.000299151 0.000081481 ------------------------------------------------------------------- Cartesian Forces: Max 0.003094684 RMS 0.001088889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005676172 RMS 0.000996820 Search for a local minimum. Step number 8 out of a maximum of 167 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 7 8 DE= -1.08D-03 DEPred=-8.22D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 6.37D-01 DXNew= 5.0454D+00 1.9105D+00 Trust test= 1.32D+00 RLast= 6.37D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00152 0.00665 0.00904 0.01280 0.01502 Eigenvalues --- 0.01650 0.02088 0.02118 0.02176 0.02221 Eigenvalues --- 0.02236 0.02260 0.02307 0.02341 0.02591 Eigenvalues --- 0.03870 0.04511 0.05614 0.05937 0.06144 Eigenvalues --- 0.06335 0.07504 0.07586 0.07967 0.08162 Eigenvalues --- 0.08682 0.08884 0.10019 0.11113 0.11633 Eigenvalues --- 0.11687 0.11917 0.14099 0.15807 0.15985 Eigenvalues --- 0.15999 0.16018 0.16097 0.17179 0.17945 Eigenvalues --- 0.21618 0.22453 0.23505 0.23660 0.24406 Eigenvalues --- 0.24797 0.25287 0.25967 0.26827 0.31885 Eigenvalues --- 0.33790 0.34093 0.34387 0.34447 0.34495 Eigenvalues --- 0.34620 0.34726 0.34812 0.34919 0.34978 Eigenvalues --- 0.35279 0.35750 0.35781 0.35919 0.37058 Eigenvalues --- 0.37440 0.39312 0.39728 0.40887 0.42083 Eigenvalues --- 0.42345 0.44944 0.46834 0.46967 0.48776 Eigenvalues --- 0.49596 0.49925 0.58335 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 RFO step: Lambda=-1.43381174D-03. DidBck=F Rises=F RFO-DIIS coefs: 2.34860 -1.93753 0.58893 Iteration 1 RMS(Cart)= 0.06770584 RMS(Int)= 0.00269892 Iteration 2 RMS(Cart)= 0.00326383 RMS(Int)= 0.00023817 Iteration 3 RMS(Cart)= 0.00001374 RMS(Int)= 0.00023796 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84946 0.00214 0.01118 -0.00584 0.00534 2.85480 R2 2.70994 -0.00073 0.00184 -0.00021 0.00144 2.71138 R3 2.75238 0.00009 0.01092 -0.00666 0.00424 2.75662 R4 2.09701 -0.00077 -0.00185 -0.00084 -0.00269 2.09432 R5 2.64884 0.00141 0.00510 0.00044 0.00565 2.65450 R6 2.63608 -0.00068 0.00118 -0.00466 -0.00337 2.63270 R7 2.60429 -0.00200 -0.00541 -0.00153 -0.00694 2.59735 R8 2.04649 -0.00000 -0.00036 0.00054 0.00018 2.04667 R9 2.61402 0.00108 0.00285 0.00183 0.00458 2.61860 R10 2.60198 -0.00015 -0.00107 0.00008 -0.00098 2.60101 R11 2.60746 -0.00182 -0.00541 -0.00084 -0.00636 2.60110 R12 2.59840 0.00022 0.00057 0.00007 0.00063 2.59903 R13 2.64045 0.00138 0.00626 -0.00046 0.00579 2.64624 R14 2.04483 0.00003 0.00003 0.00008 0.00011 2.04494 R15 2.04532 -0.00040 -0.00287 0.00169 -0.00118 2.04413 R16 2.70848 -0.00009 -0.00018 -0.00032 -0.00051 2.70798 R17 2.70629 -0.00000 -0.00010 -0.00018 -0.00027 2.70603 R18 2.05779 -0.00001 -0.00006 -0.00001 -0.00007 2.05771 R19 2.07163 0.00003 -0.00001 0.00009 0.00008 2.07171 R20 2.71604 -0.00061 -0.00455 -0.00117 -0.00585 2.71019 R21 2.88069 -0.00003 -0.00846 0.00436 -0.00400 2.87668 R22 2.06756 -0.00026 -0.00101 0.00036 -0.00065 2.06691 R23 2.06261 0.00017 0.00093 -0.00005 0.00087 2.06348 R24 2.75993 -0.00568 0.01842 -0.01146 0.00719 2.76712 R25 2.06568 -0.00089 -0.00337 -0.00005 -0.00342 2.06227 R26 2.08704 0.00016 -0.00608 0.00246 -0.00362 2.08342 R27 2.75327 -0.00452 0.00453 -0.00622 -0.00169 2.75158 R28 2.06341 -0.00120 -0.00289 0.00063 -0.00227 2.06114 R29 2.06664 -0.00065 -0.00076 -0.00095 -0.00171 2.06493 R30 2.07874 0.00128 -0.00061 0.00191 0.00130 2.08004 A1 1.93031 0.00008 -0.02158 0.00379 -0.01804 1.91227 A2 1.99697 0.00097 0.02007 -0.01091 0.00904 2.00601 A3 1.89398 0.00010 0.00607 -0.00175 0.00420 1.89818 A4 1.82127 -0.00052 0.00602 0.00236 0.00889 1.83017 A5 1.87680 -0.00015 -0.01215 0.01490 0.00269 1.87949 A6 1.94054 -0.00056 -0.00084 -0.00643 -0.00744 1.93309 A7 2.07637 -0.00090 -0.00989 -0.00285 -0.01355 2.06282 A8 2.10237 0.00180 0.01680 -0.00016 0.01576 2.11813 A9 2.10422 -0.00091 -0.00668 0.00391 -0.00310 2.10112 A10 2.04772 0.00036 0.00366 -0.00274 0.00117 2.04889 A11 2.10650 0.00109 0.00501 0.00418 0.00909 2.11558 A12 2.12897 -0.00145 -0.00873 -0.00144 -0.01026 2.11871 A13 2.12506 0.00056 0.00235 0.00018 0.00256 2.12762 A14 2.24385 -0.00049 -0.00178 -0.00054 -0.00232 2.24153 A15 1.91356 -0.00007 -0.00092 0.00061 -0.00032 1.91324 A16 2.12861 -0.00051 -0.00292 -0.00008 -0.00306 2.12555 A17 1.91542 -0.00027 -0.00019 -0.00128 -0.00143 1.91399 A18 2.23854 0.00078 0.00290 0.00140 0.00436 2.24290 A19 2.03916 0.00029 0.00174 0.00020 0.00194 2.04110 A20 2.11445 0.00013 -0.00142 0.00273 0.00131 2.11576 A21 2.12957 -0.00042 -0.00032 -0.00292 -0.00325 2.12632 A22 2.12155 0.00021 0.00181 -0.00153 0.00044 2.12199 A23 2.07081 -0.00024 -0.00477 0.00189 -0.00304 2.06777 A24 2.09082 0.00003 0.00308 -0.00032 0.00259 2.09341 A25 1.83491 0.00004 -0.00047 0.00064 0.00015 1.83506 A26 1.87602 0.00022 0.00011 0.00040 0.00050 1.87652 A27 1.90996 -0.00006 0.00066 -0.00079 -0.00014 1.90982 A28 1.90728 0.00001 -0.00040 0.00091 0.00053 1.90781 A29 1.91031 -0.00008 0.00032 -0.00051 -0.00018 1.91013 A30 1.90938 -0.00008 -0.00057 0.00009 -0.00049 1.90889 A31 1.94942 -0.00001 -0.00011 -0.00007 -0.00019 1.94923 A32 1.83489 0.00006 0.00094 -0.00064 0.00030 1.83519 A33 1.90480 -0.00139 0.00170 -0.00347 -0.00121 1.90359 A34 1.82168 0.00111 0.00143 0.00061 0.00267 1.82436 A35 1.90327 -0.00055 0.00230 -0.00340 -0.00119 1.90208 A36 1.90799 -0.00051 -0.00285 -0.00043 -0.00361 1.90438 A37 1.94797 0.00008 0.00378 0.00300 0.00659 1.95456 A38 1.97362 -0.00021 -0.00576 0.00136 -0.00449 1.96913 A39 1.90654 0.00006 0.00117 -0.00132 -0.00007 1.90647 A40 1.76401 -0.00097 0.00724 -0.00354 0.00471 1.76872 A41 1.97319 0.00079 0.00961 -0.00105 0.00820 1.98139 A42 1.92158 0.00126 -0.00934 0.01141 0.00193 1.92350 A43 1.95880 -0.00064 -0.01054 -0.00658 -0.01757 1.94123 A44 1.96033 -0.00043 -0.00695 0.00035 -0.00660 1.95373 A45 1.88549 -0.00000 0.00903 -0.00031 0.00874 1.89423 A46 1.81440 0.00178 -0.00992 0.00585 -0.00421 1.81019 A47 2.02161 0.00079 -0.00187 -0.00480 -0.00779 2.01381 A48 2.05641 -0.00391 -0.02259 -0.00375 -0.02700 2.02941 A49 1.91576 -0.00095 0.00239 -0.00484 -0.00242 1.91334 A50 1.92782 -0.00101 -0.00846 -0.00280 -0.01122 1.91661 A51 1.97942 -0.00173 0.00314 -0.00351 -0.00035 1.97908 A52 1.86874 0.00155 -0.00347 0.01019 0.00678 1.87552 A53 1.88583 0.00106 0.00419 -0.00003 0.00418 1.89000 A54 1.88244 0.00134 0.00178 0.00198 0.00379 1.88623 D1 -1.69120 -0.00019 0.02831 -0.04897 -0.02053 -1.71173 D2 1.42804 -0.00051 -0.04565 -0.00313 -0.04881 1.37923 D3 2.54157 -0.00021 0.02239 -0.04748 -0.02500 2.51657 D4 -0.62237 -0.00053 -0.05157 -0.00163 -0.05329 -0.67566 D5 0.36354 -0.00025 0.00461 -0.02976 -0.02511 0.33843 D6 -2.80040 -0.00058 -0.06934 0.01609 -0.05340 -2.85380 D7 -2.45735 -0.00019 -0.00757 0.02341 0.01596 -2.44139 D8 -0.30178 0.00070 0.00845 0.01385 0.02223 -0.27955 D9 1.76059 -0.00027 0.00491 0.01449 0.01937 1.77997 D10 2.75744 0.00086 -0.02775 -0.00581 -0.03331 2.72413 D11 -1.24124 -0.00226 -0.06853 -0.00942 -0.07802 -1.31926 D12 0.64566 0.00056 -0.01658 -0.00588 -0.02223 0.62343 D13 2.93016 -0.00256 -0.05736 -0.00949 -0.06694 2.86322 D14 -1.37257 0.00129 -0.00529 -0.02161 -0.02676 -1.39932 D15 0.91194 -0.00183 -0.04607 -0.02522 -0.07147 0.84047 D16 3.10971 -0.00028 -0.05610 0.02788 -0.02750 3.08222 D17 -0.03127 -0.00019 -0.06487 0.03749 -0.02693 -0.05820 D18 -0.00950 0.00001 0.01829 -0.01796 0.00025 -0.00925 D19 3.13269 0.00010 0.00951 -0.00835 0.00082 3.13352 D20 -3.11589 0.00026 0.04473 -0.02134 0.02387 -3.09202 D21 0.02713 0.00022 0.06675 -0.04908 0.01804 0.04517 D22 0.00300 -0.00007 -0.03030 0.02515 -0.00516 -0.00216 D23 -3.13718 -0.00010 -0.00828 -0.00259 -0.01099 3.13502 D24 0.00858 0.00005 0.00009 0.00238 0.00266 0.01124 D25 3.10516 0.00003 -0.01060 0.01051 0.00005 3.10520 D26 -3.13363 -0.00004 0.00936 -0.00735 0.00210 -3.13153 D27 -0.03705 -0.00006 -0.00133 0.00077 -0.00052 -0.03757 D28 -0.00095 -0.00003 -0.00746 0.00684 -0.00072 -0.00167 D29 3.10584 -0.00004 -0.01197 0.00798 -0.00403 3.10181 D30 -3.10518 -0.00000 0.00140 0.00012 0.00152 -3.10366 D31 0.00161 -0.00001 -0.00310 0.00126 -0.00179 -0.00018 D32 3.00191 0.00002 0.01106 -0.00871 0.00231 3.00422 D33 -0.18032 0.00002 0.00144 -0.00138 0.00002 -0.18030 D34 -0.00573 -0.00004 -0.00363 -0.00036 -0.00403 -0.00976 D35 3.13457 -0.00001 -0.00276 0.00127 -0.00145 3.13312 D36 -3.10561 0.00001 0.00178 -0.00166 0.00012 -3.10549 D37 0.03470 0.00003 0.00265 -0.00003 0.00269 0.03739 D38 0.17768 0.00000 0.00329 -0.00050 0.00275 0.18044 D39 -3.00151 -0.00004 -0.00161 0.00069 -0.00104 -3.00256 D40 0.00466 0.00008 0.02225 -0.01544 0.00692 0.01158 D41 -3.13837 0.00012 0.00005 0.01261 0.01283 -3.12554 D42 -3.13563 0.00006 0.02140 -0.01710 0.00432 -3.13131 D43 0.00452 0.00009 -0.00080 0.01095 0.01023 0.01475 D44 -0.28696 -0.00005 -0.00237 -0.00058 -0.00294 -0.28989 D45 -2.36002 -0.00005 -0.00318 0.00025 -0.00293 -2.36295 D46 1.78352 -0.00001 -0.00321 0.00026 -0.00295 1.78057 D47 0.28785 0.00004 0.00079 0.00109 0.00191 0.28976 D48 2.36069 0.00006 0.00183 0.00009 0.00193 2.36261 D49 -1.78127 -0.00005 0.00153 -0.00028 0.00126 -1.78001 D50 -0.14276 0.00001 -0.00520 -0.01223 -0.01732 -0.16008 D51 1.94095 0.00043 0.00109 -0.01006 -0.00877 1.93218 D52 -2.25887 -0.00012 0.00225 -0.01395 -0.01170 -2.27057 D53 0.52569 0.00016 -0.00117 0.00643 0.00541 0.53110 D54 2.62269 -0.00081 -0.00484 -0.00402 -0.00869 2.61400 D55 -1.54992 0.00062 0.00659 0.00302 0.00968 -1.54024 D56 -1.52754 0.00013 -0.00666 0.00861 0.00196 -1.52558 D57 0.56946 -0.00084 -0.01032 -0.00184 -0.01215 0.55731 D58 2.68003 0.00059 0.00110 0.00520 0.00622 2.68626 D59 2.59766 0.00014 -0.00677 0.00700 0.00037 2.59803 D60 -1.58853 -0.00083 -0.01043 -0.00345 -0.01374 -1.60226 D61 0.52205 0.00060 0.00099 0.00360 0.00464 0.52669 D62 -0.71574 -0.00003 0.01188 0.00046 0.01230 -0.70344 D63 -2.97949 0.00028 0.04144 0.00465 0.04589 -2.93360 D64 -2.82296 -0.00009 0.00129 0.00690 0.00816 -2.81479 D65 1.19648 0.00022 0.03085 0.01108 0.04176 1.23824 D66 1.33172 0.00071 0.00226 0.01191 0.01432 1.34604 D67 -0.93203 0.00102 0.03182 0.01609 0.04792 -0.88411 D68 0.67966 0.00071 0.11374 0.03123 0.14465 0.82430 D69 2.73630 0.00142 0.10604 0.03907 0.14476 2.88106 D70 -1.43141 0.00121 0.10447 0.03713 0.14126 -1.29015 D71 2.84300 0.00041 0.07507 0.03168 0.10711 2.95011 D72 -1.38354 0.00112 0.06738 0.03953 0.10723 -1.27631 D73 0.73193 0.00091 0.06581 0.03759 0.10373 0.83566 Item Value Threshold Converged? Maximum Force 0.005676 0.000450 NO RMS Force 0.000997 0.000300 NO Maximum Displacement 0.437626 0.001800 NO RMS Displacement 0.067500 0.001200 NO Predicted change in Energy=-7.282614D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.420395 0.068315 -0.091770 2 6 0 0.407173 -0.095958 1.409909 3 6 0 1.299837 0.677749 2.169980 4 6 0 1.224854 0.568421 3.538028 5 6 0 0.318531 -0.277905 4.156479 6 6 0 -0.558194 -1.054499 3.433396 7 6 0 -0.502816 -0.943055 2.038607 8 1 0 -1.180146 -1.520112 1.423526 9 1 0 -1.256996 -1.718147 3.925600 10 8 0 0.494328 -0.227799 5.519623 11 6 0 1.385616 0.872058 5.741903 12 8 0 2.005978 1.183977 4.489550 13 1 0 2.148763 0.579991 6.461621 14 1 0 0.811792 1.739148 6.089407 15 1 0 2.017729 1.335068 1.695044 16 8 0 -0.634075 0.957363 -0.487160 17 6 0 -1.241207 0.459625 -1.687364 18 6 0 -0.331881 -0.677304 -2.132160 19 7 0 0.179786 -1.156544 -0.846588 20 6 0 1.300397 -2.084474 -0.904286 21 1 0 1.716976 -2.218385 0.094800 22 1 0 0.954469 -3.061994 -1.248985 23 1 0 2.108544 -1.752634 -1.573870 24 1 0 -0.856071 -1.469783 -2.668953 25 1 0 0.473710 -0.290344 -2.777752 26 1 0 -2.251367 0.109620 -1.456318 27 1 0 -1.299131 1.267090 -2.420160 28 1 0 1.381559 0.531786 -0.391130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510695 0.000000 3 C 2.502067 1.404698 0.000000 4 C 3.751359 2.374636 1.374457 0.000000 5 C 4.263550 2.754017 2.412968 1.385702 0.000000 6 C 3.826898 2.438286 2.837109 2.413313 1.376443 7 C 2.532527 1.393167 2.427719 2.741837 2.366942 8 H 2.716791 2.132600 3.396778 3.823234 3.355315 9 H 4.705778 3.424859 3.919173 3.396790 2.147064 10 O 5.619687 4.112752 3.562158 2.257067 1.375347 11 C 5.967361 4.545391 3.578233 2.230494 2.230394 12 O 4.974663 3.698459 2.476956 1.376393 2.257324 13 H 6.796763 5.386078 4.375890 3.066127 3.065847 14 H 6.414969 5.042721 4.089825 2.837386 2.836904 15 H 2.710875 2.173252 1.083052 2.147787 3.398178 16 O 1.434799 2.406773 3.298271 4.450734 4.898646 17 C 2.336657 3.552313 4.624238 5.779102 6.093212 18 C 2.298926 3.664753 4.796569 6.010515 6.334787 19 N 1.458741 2.503662 3.703893 4.826234 5.081528 20 C 2.463552 3.179237 4.132916 5.174720 5.462517 21 H 2.635323 2.819537 3.587195 4.456938 4.713634 22 H 3.379825 4.020774 5.078807 6.014027 6.113477 23 H 2.891768 3.813420 4.536207 5.683283 6.181898 24 H 3.261439 4.485565 5.716214 6.856467 7.027572 25 H 2.710347 4.192698 5.108790 6.418004 6.935978 26 H 3.000335 3.914761 5.107235 6.102303 6.185308 27 H 3.132927 4.408945 5.307668 6.508352 6.946655 28 H 1.108268 2.141782 2.566567 3.932453 4.739870 6 7 8 9 10 6 C 0.000000 7 C 1.400330 0.000000 8 H 2.154808 1.081709 0.000000 9 H 1.082135 2.174925 2.511075 0.000000 10 O 2.478625 3.690984 4.609983 2.798068 0.000000 11 C 3.580395 4.535991 5.563631 4.122076 1.432999 12 O 3.563877 4.101882 5.183048 4.403108 2.310681 13 H 4.378278 5.377136 6.393314 4.828253 2.068100 14 H 4.090932 5.033030 6.030012 4.573274 2.072274 15 H 3.920112 3.414824 4.295600 5.002132 4.403488 16 O 4.407280 3.163592 3.175972 5.197965 6.225701 17 C 5.383425 4.049147 3.687916 6.020657 7.444817 18 C 5.582912 4.182719 3.751371 6.215758 7.709375 19 N 4.344340 2.972519 2.671144 5.015328 6.441284 20 C 4.830186 3.635249 3.448233 5.477432 6.735251 21 H 4.204433 3.214394 3.262884 4.875426 5.906437 22 H 5.314403 4.173948 3.751839 5.785571 7.352445 23 H 5.715907 4.530409 4.455775 6.447652 7.432930 24 H 6.123712 4.750089 4.105599 6.611396 8.391595 25 H 6.342485 4.957514 4.679563 7.068868 8.297636 26 H 5.303895 4.047227 3.478080 5.770143 7.504428 27 H 6.340574 5.039787 4.749376 7.012994 8.275949 28 H 4.572302 3.410226 3.750413 5.536996 6.025043 11 12 13 14 15 11 C 0.000000 12 O 1.431967 0.000000 13 H 1.088894 2.067425 0.000000 14 H 1.096303 2.072158 1.808226 0.000000 15 H 4.122016 2.798612 4.827791 4.574712 0.000000 16 O 6.548867 5.638163 7.494809 6.778861 3.454959 17 C 7.890774 7.015922 8.826796 8.144333 4.777839 18 C 8.206777 7.264778 9.032577 8.645311 4.921158 19 N 6.998390 6.106340 7.765458 7.542711 4.005753 20 C 7.274626 6.346187 7.878813 7.985648 4.354809 21 H 6.445961 5.565377 6.968052 7.239941 3.908742 22 H 8.033379 7.215589 8.610681 8.770595 5.397405 23 H 7.805906 6.737898 8.367309 8.520559 4.497549 24 H 9.013982 8.153400 9.828426 9.475646 5.930462 25 H 8.646807 7.571998 9.430233 9.102728 5.003185 26 H 8.100823 7.391385 9.070619 8.305195 5.445914 27 H 8.601348 7.659944 9.552282 8.780180 5.285933 28 H 6.142467 4.963496 6.895732 6.616625 2.324241 16 17 18 19 20 16 O 0.000000 17 C 1.434169 0.000000 18 C 2.338693 1.522276 0.000000 19 N 2.293505 2.310439 1.464299 0.000000 20 C 3.628905 3.680408 2.480349 1.456075 0.000000 21 H 3.993933 4.370205 3.395894 2.092050 1.090708 22 H 4.388517 4.173124 2.849814 2.095900 1.092715 23 H 4.005868 4.015943 2.724646 2.145780 1.100709 24 H 3.271168 2.198741 1.091304 2.119465 2.853462 25 H 2.833862 2.166181 1.102499 2.136841 2.722533 26 H 2.067261 1.093759 2.181843 2.808103 4.211153 27 H 2.067539 1.091946 2.190704 3.246125 4.504265 28 H 2.062309 2.926488 2.725612 2.121829 2.667346 21 22 23 24 25 21 H 0.000000 22 H 1.760356 0.000000 23 H 1.776150 1.775348 0.000000 24 H 3.849585 2.798124 3.173035 0.000000 25 H 3.676222 3.201609 2.502060 1.780795 0.000000 26 H 4.855236 4.514366 4.742428 2.431429 3.054866 27 H 5.250758 5.019097 4.631111 2.783644 2.386722 28 H 2.812841 3.719351 2.673191 3.768520 2.682546 26 27 28 26 H 0.000000 27 H 1.781988 0.000000 28 H 3.809331 3.441473 0.000000 Stoichiometry C11H13NO3 Framework group C1[X(C11H13NO3)] Deg. of freedom 78 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 -1.679125 0.467881 -0.310998 2 6 0 -0.243610 0.073196 -0.054637 3 6 0 0.768723 0.780269 -0.724270 4 6 0 2.070478 0.456087 -0.425152 5 6 0 2.386545 -0.536354 0.488813 6 6 0 1.412740 -1.250879 1.148928 7 6 0 0.081640 -0.921841 0.864617 8 1 0 -0.722412 -1.442560 1.367057 9 1 0 1.669832 -2.029397 1.855206 10 8 0 3.752128 -0.685258 0.556548 11 6 0 4.286500 0.426201 -0.173241 12 8 0 3.226387 0.969997 -0.967581 13 1 0 5.087060 0.080128 -0.825183 14 1 0 4.639318 1.187343 0.532493 15 1 0 0.531078 1.551207 -1.446890 16 8 0 -2.134827 1.332048 0.739811 17 6 0 -3.484059 0.984715 1.080066 18 6 0 -3.907099 -0.004089 0.002742 19 7 0 -2.628661 -0.639440 -0.322980 20 6 0 -2.606922 -1.467384 -1.520557 21 1 0 -1.576626 -1.724745 -1.769359 22 1 0 -3.142483 -2.401559 -1.334771 23 1 0 -3.062604 -0.980916 -2.396494 24 1 0 -4.636703 -0.738593 0.347890 25 1 0 -4.332232 0.532820 -0.861257 26 1 0 -3.494881 0.534053 2.076607 27 1 0 -4.095088 1.889662 1.087892 28 1 0 -1.728004 1.037523 -1.260407 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6648311 0.3045666 0.2990648 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 513 symmetry adapted cartesian basis functions of A symmetry. There are 483 symmetry adapted basis functions of A symmetry. 483 basis functions, 734 primitive gaussians, 513 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1003.1372953419 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 483 RedAO= T EigKep= 2.11D-06 NBF= 483 NBsUse= 481 1.00D-06 EigRej= 9.40D-07 NBFU= 481 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385381/Gau-570390.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999985 -0.004098 -0.002845 0.002093 Ang= -0.62 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) = -707.582513249 A.U. after 11 cycles NFock= 11 Conv=0.58D-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 -0.000322592 0.001039195 -0.000036432 2 6 0.001758530 -0.000015029 0.000557740 3 6 0.000203198 -0.000611234 0.000003281 4 6 -0.000026338 -0.000160810 0.000330401 5 6 0.000297502 0.000028299 0.000113574 6 6 -0.000396718 -0.000060417 -0.000362047 7 6 0.000394257 0.000689916 -0.000863100 8 1 -0.000061226 -0.000555338 0.000213142 9 1 -0.000113327 -0.000063355 -0.000217499 10 8 0.000109259 0.000138422 -0.000015583 11 6 -0.000032831 -0.000044492 -0.000057427 12 8 0.000158755 0.000039009 0.000240537 13 1 -0.000011659 -0.000005415 0.000037389 14 1 -0.000022486 0.000002822 0.000003425 15 1 -0.000118437 0.000124791 0.000147664 16 8 0.001211874 -0.000994688 -0.000883581 17 6 0.000033304 -0.000397903 0.000102170 18 6 0.001729815 -0.002753681 0.002734468 19 7 -0.002546613 0.001320811 -0.000431177 20 6 -0.002417162 0.000234899 -0.000238045 21 1 -0.000674924 0.000206203 0.000176311 22 1 -0.000123879 0.000827889 -0.000829393 23 1 0.000689999 0.001935211 -0.000359957 24 1 -0.000260692 -0.000062196 -0.000006813 25 1 0.001245442 -0.000797009 -0.000589585 26 1 -0.000056717 -0.000189082 -0.000255930 27 1 -0.000296098 0.000018701 0.000018567 28 1 -0.000350234 0.000104483 0.000467902 ------------------------------------------------------------------- Cartesian Forces: Max 0.002753681 RMS 0.000792515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004508246 RMS 0.000832113 Search for a local minimum. Step number 9 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -1.12D-03 DEPred=-7.28D-04 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 3.72D-01 DXNew= 5.0454D+00 1.1160D+00 Trust test= 1.53D+00 RLast= 3.72D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00145 0.00549 0.00665 0.01273 0.01503 Eigenvalues --- 0.01697 0.02096 0.02129 0.02175 0.02224 Eigenvalues --- 0.02233 0.02260 0.02307 0.02342 0.02728 Eigenvalues --- 0.03925 0.04508 0.05591 0.05896 0.06102 Eigenvalues --- 0.06327 0.07543 0.07584 0.08058 0.08139 Eigenvalues --- 0.08805 0.08913 0.10017 0.11126 0.11689 Eigenvalues --- 0.11724 0.11921 0.14541 0.15822 0.15986 Eigenvalues --- 0.16000 0.16079 0.16353 0.16933 0.18009 Eigenvalues --- 0.22387 0.22464 0.23612 0.23667 0.24267 Eigenvalues --- 0.24736 0.25427 0.26734 0.27802 0.32064 Eigenvalues --- 0.33763 0.34093 0.34386 0.34391 0.34495 Eigenvalues --- 0.34654 0.34723 0.34799 0.34919 0.34965 Eigenvalues --- 0.35591 0.35750 0.35793 0.36034 0.36944 Eigenvalues --- 0.37449 0.38148 0.39309 0.40332 0.42068 Eigenvalues --- 0.42374 0.44373 0.46813 0.47025 0.47800 Eigenvalues --- 0.48784 0.49603 0.51847 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 RFO step: Lambda=-1.06163537D-03. DidBck=F Rises=F RFO-DIIS coefs: 2.22430 -0.90367 -0.05704 -0.26359 Iteration 1 RMS(Cart)= 0.09706828 RMS(Int)= 0.01870333 Iteration 2 RMS(Cart)= 0.02569992 RMS(Int)= 0.00117121 Iteration 3 RMS(Cart)= 0.00119860 RMS(Int)= 0.00024120 Iteration 4 RMS(Cart)= 0.00000205 RMS(Int)= 0.00024119 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85480 0.00017 0.00407 -0.00223 0.00184 2.85664 R2 2.71138 -0.00089 0.01084 -0.00440 0.00636 2.71774 R3 2.75662 -0.00076 0.00187 -0.00564 -0.00351 2.75311 R4 2.09432 -0.00039 -0.00300 -0.00080 -0.00380 2.09052 R5 2.65450 0.00019 0.00619 -0.00139 0.00485 2.65934 R6 2.63270 -0.00064 -0.00236 -0.00227 -0.00459 2.62811 R7 2.59735 0.00050 -0.00724 0.00335 -0.00389 2.59346 R8 2.04667 -0.00007 -0.00032 0.00036 0.00004 2.04671 R9 2.61860 -0.00005 0.00476 -0.00072 0.00403 2.62263 R10 2.60101 0.00026 -0.00143 0.00113 -0.00028 2.60072 R11 2.60110 0.00033 -0.00639 0.00271 -0.00372 2.59738 R12 2.59903 0.00000 0.00037 -0.00015 0.00022 2.59925 R13 2.64624 -0.00041 0.00589 -0.00290 0.00299 2.64923 R14 2.04494 0.00001 0.00010 0.00004 0.00014 2.04508 R15 2.04413 0.00021 -0.00119 0.00169 0.00050 2.04464 R16 2.70798 -0.00008 -0.00012 -0.00033 -0.00047 2.70751 R17 2.70603 -0.00002 -0.00061 0.00009 -0.00053 2.70550 R18 2.05771 0.00002 -0.00018 0.00011 -0.00007 2.05764 R19 2.07171 0.00002 0.00005 0.00002 0.00008 2.07179 R20 2.71019 0.00087 -0.00569 0.00344 -0.00259 2.70760 R21 2.87668 -0.00021 -0.00756 0.00305 -0.00465 2.87203 R22 2.06691 0.00006 -0.00006 0.00024 0.00018 2.06708 R23 2.06348 0.00002 0.00059 -0.00019 0.00040 2.06388 R24 2.76712 -0.00451 0.02062 -0.02344 -0.00252 2.76460 R25 2.06227 0.00017 -0.00443 0.00230 -0.00213 2.06014 R26 2.08342 0.00098 -0.00610 0.00534 -0.00075 2.08267 R27 2.75158 -0.00394 -0.00084 -0.00961 -0.01045 2.74113 R28 2.06114 -0.00012 -0.00131 -0.00053 -0.00183 2.05931 R29 2.06493 -0.00044 -0.00113 -0.00156 -0.00269 2.06224 R30 2.08004 0.00131 0.00170 0.00484 0.00654 2.08658 A1 1.91227 0.00269 -0.02677 0.03019 0.00352 1.91579 A2 2.00601 -0.00129 0.01596 -0.01889 -0.00291 2.00310 A3 1.89818 -0.00042 0.00667 -0.00684 -0.00030 1.89788 A4 1.83017 -0.00160 0.01121 -0.00884 0.00233 1.83250 A5 1.87949 -0.00014 -0.00031 -0.00278 -0.00310 1.87639 A6 1.93309 0.00085 -0.00819 0.00871 0.00051 1.93361 A7 2.06282 0.00217 -0.01930 0.01728 -0.00242 2.06040 A8 2.11813 -0.00221 0.02084 -0.01832 0.00205 2.12018 A9 2.10112 0.00005 -0.00268 0.00210 -0.00079 2.10033 A10 2.04889 -0.00010 0.00142 -0.00163 -0.00014 2.04875 A11 2.11558 0.00018 0.00517 0.00038 0.00547 2.12105 A12 2.11871 -0.00008 -0.00649 0.00124 -0.00533 2.11338 A13 2.12762 -0.00013 0.00163 -0.00065 0.00096 2.12857 A14 2.24153 0.00015 -0.00123 0.00082 -0.00046 2.24107 A15 1.91324 -0.00002 -0.00068 -0.00004 -0.00074 1.91250 A16 2.12555 -0.00008 -0.00186 0.00032 -0.00161 2.12394 A17 1.91399 -0.00003 -0.00130 -0.00005 -0.00135 1.91264 A18 2.24290 0.00011 0.00285 -0.00014 0.00267 2.24558 A19 2.04110 0.00002 0.00176 -0.00067 0.00110 2.04220 A20 2.11576 0.00025 -0.00032 0.00290 0.00257 2.11833 A21 2.12632 -0.00027 -0.00143 -0.00223 -0.00368 2.12265 A22 2.12199 0.00025 -0.00030 0.00064 0.00042 2.12241 A23 2.06777 0.00031 -0.00435 0.00431 -0.00010 2.06767 A24 2.09341 -0.00056 0.00466 -0.00491 -0.00032 2.09310 A25 1.83506 0.00009 -0.00035 0.00053 0.00018 1.83524 A26 1.87652 0.00000 0.00009 -0.00025 -0.00019 1.87633 A27 1.90982 -0.00002 -0.00006 -0.00017 -0.00022 1.90959 A28 1.90781 -0.00002 0.00037 -0.00038 -0.00000 1.90781 A29 1.91013 0.00002 -0.00012 0.00069 0.00058 1.91071 A30 1.90889 0.00001 -0.00036 0.00017 -0.00018 1.90871 A31 1.94923 -0.00001 0.00009 -0.00007 0.00001 1.94925 A32 1.83519 -0.00004 0.00036 -0.00025 0.00012 1.83531 A33 1.90359 -0.00005 -0.00217 0.00014 -0.00330 1.90030 A34 1.82436 -0.00006 0.00042 -0.00159 -0.00224 1.82211 A35 1.90208 0.00010 0.00097 0.00313 0.00451 1.90659 A36 1.90438 0.00012 -0.00386 0.00160 -0.00200 1.90237 A37 1.95456 -0.00042 0.00626 -0.00761 -0.00118 1.95338 A38 1.96913 0.00037 -0.00549 0.00769 0.00249 1.97162 A39 1.90647 -0.00010 0.00158 -0.00293 -0.00146 1.90501 A40 1.76872 -0.00090 0.00152 -0.00535 -0.00416 1.76456 A41 1.98139 0.00007 0.01560 -0.01065 0.00508 1.98647 A42 1.92350 0.00107 -0.00472 0.01090 0.00606 1.92956 A43 1.94123 0.00048 -0.01704 0.00423 -0.01280 1.92843 A44 1.95373 -0.00040 -0.00955 0.00723 -0.00226 1.95147 A45 1.89423 -0.00034 0.01308 -0.00574 0.00715 1.90137 A46 1.81019 0.00252 -0.01028 0.01184 0.00055 1.81074 A47 2.01381 -0.00105 -0.01726 -0.00346 -0.02159 1.99222 A48 2.02941 -0.00264 -0.02462 0.00357 -0.02197 2.00744 A49 1.91334 -0.00050 -0.00580 -0.00560 -0.01153 1.90181 A50 1.91661 -0.00006 -0.01639 0.00269 -0.01381 1.90280 A51 1.97908 -0.00183 0.00867 -0.00790 0.00074 1.97982 A52 1.87552 0.00082 0.00148 0.01095 0.01220 1.88773 A53 1.89000 0.00081 0.00906 -0.00090 0.00811 1.89812 A54 1.88623 0.00091 0.00345 0.00187 0.00531 1.89155 D1 -1.71173 -0.00088 0.16151 -0.02078 0.14064 -1.57108 D2 1.37923 -0.00066 0.11573 0.00348 0.11907 1.49830 D3 2.51657 0.00008 0.15565 -0.01879 0.13704 2.65361 D4 -0.67566 0.00029 0.10986 0.00547 0.11547 -0.56019 D5 0.33843 0.00024 0.14970 -0.01094 0.13874 0.47717 D6 -2.85380 0.00046 0.10392 0.01332 0.11716 -2.73663 D7 -2.44139 0.00128 0.03212 0.00554 0.03767 -2.40372 D8 -0.27955 0.00026 0.04330 -0.00561 0.03756 -0.24199 D9 1.77997 0.00037 0.03936 -0.00134 0.03787 1.81783 D10 2.72413 0.00221 -0.04207 0.03074 -0.01137 2.71276 D11 -1.31926 0.00006 -0.09581 0.04247 -0.05327 -1.37253 D12 0.62343 0.00071 -0.02573 0.01021 -0.01568 0.60775 D13 2.86322 -0.00144 -0.07947 0.02194 -0.05758 2.80564 D14 -1.39932 0.00134 -0.02767 0.01416 -0.01358 -1.41290 D15 0.84047 -0.00080 -0.08141 0.02589 -0.05548 0.78499 D16 3.08222 0.00011 -0.05293 0.02546 -0.02700 3.05522 D17 -0.05820 0.00015 -0.06080 0.03017 -0.03020 -0.08840 D18 -0.00925 -0.00003 -0.00778 0.00207 -0.00577 -0.01502 D19 3.13352 0.00001 -0.01565 0.00678 -0.00897 3.12454 D20 -3.09202 -0.00016 0.04440 -0.01888 0.02596 -3.06606 D21 0.04517 -0.00002 0.04187 -0.00767 0.03455 0.07972 D22 -0.00216 0.00012 -0.00245 0.00632 0.00385 0.00169 D23 3.13502 0.00025 -0.00498 0.01754 0.01245 -3.13571 D24 0.01124 -0.00005 0.00955 -0.00586 0.00377 0.01501 D25 3.10520 -0.00002 -0.00125 -0.00168 -0.00294 3.10227 D26 -3.13153 -0.00009 0.01733 -0.01058 0.00697 -3.12456 D27 -0.03757 -0.00006 0.00653 -0.00639 0.00026 -0.03731 D28 -0.00167 0.00003 -0.00093 0.00129 0.00033 -0.00134 D29 3.10181 0.00004 -0.01091 0.00462 -0.00632 3.09549 D30 -3.10366 -0.00000 0.00810 -0.00222 0.00591 -3.09775 D31 -0.00018 0.00001 -0.00188 0.00111 -0.00074 -0.00092 D32 3.00422 -0.00003 0.00779 -0.00469 0.00315 3.00736 D33 -0.18030 -0.00001 -0.00189 -0.00094 -0.00286 -0.18316 D34 -0.00976 0.00006 -0.00928 0.00693 -0.00240 -0.01217 D35 3.13312 -0.00006 -0.00751 -0.00140 -0.00889 3.12423 D36 -3.10549 0.00005 0.00287 0.00292 0.00574 -3.09975 D37 0.03739 -0.00007 0.00463 -0.00541 -0.00074 0.03665 D38 0.18044 -0.00000 0.00473 -0.00072 0.00400 0.18443 D39 -3.00256 0.00001 -0.00627 0.00291 -0.00338 -3.00594 D40 0.01158 -0.00013 0.01089 -0.01066 0.00031 0.01189 D41 -3.12554 -0.00027 0.01348 -0.02206 -0.00842 -3.13396 D42 -3.13131 -0.00001 0.00910 -0.00227 0.00681 -3.12450 D43 0.01475 -0.00015 0.01168 -0.01367 -0.00191 0.01284 D44 -0.28989 -0.00002 -0.00604 0.00013 -0.00591 -0.29580 D45 -2.36295 -0.00004 -0.00591 -0.00045 -0.00636 -2.36931 D46 1.78057 -0.00001 -0.00622 -0.00001 -0.00623 1.77434 D47 0.28976 0.00000 0.00504 0.00039 0.00545 0.29521 D48 2.36261 -0.00000 0.00495 0.00043 0.00539 2.36801 D49 -1.78001 0.00002 0.00475 0.00090 0.00566 -1.77435 D50 -0.16008 0.00041 -0.05074 0.00699 -0.04360 -0.20369 D51 1.93218 -0.00006 -0.04271 -0.00121 -0.04397 1.88821 D52 -2.27057 -0.00005 -0.04253 -0.00197 -0.04425 -2.31483 D53 0.53110 -0.00041 0.03553 -0.00310 0.03263 0.56373 D54 2.61400 -0.00035 0.02363 -0.00640 0.01726 2.63125 D55 -1.54024 0.00006 0.04799 -0.01327 0.03484 -1.50540 D56 -1.52558 -0.00028 0.03100 -0.00204 0.02918 -1.49641 D57 0.55731 -0.00022 0.01909 -0.00533 0.01381 0.57112 D58 2.68626 0.00019 0.04345 -0.01221 0.03139 2.71765 D59 2.59803 -0.00011 0.02824 0.00186 0.03012 2.62815 D60 -1.60226 -0.00005 0.01633 -0.00143 0.01475 -1.58751 D61 0.52669 0.00036 0.04070 -0.00831 0.03234 0.55902 D62 -0.70344 -0.00054 -0.00475 -0.00611 -0.01063 -0.71408 D63 -2.93360 0.00060 0.04494 -0.01368 0.03133 -2.90226 D64 -2.81479 -0.00034 -0.01597 0.00744 -0.00833 -2.82312 D65 1.23824 0.00081 0.03373 -0.00014 0.03363 1.27187 D66 1.34604 0.00003 -0.01372 0.00673 -0.00689 1.33915 D67 -0.88411 0.00117 0.03598 -0.00084 0.03507 -0.84904 D68 0.82430 0.00013 0.29981 0.00710 0.30646 1.13076 D69 2.88106 0.00080 0.28804 0.01870 0.30645 -3.09567 D70 -1.29015 0.00069 0.28660 0.01766 0.30386 -0.98630 D71 2.95011 0.00048 0.24695 0.02388 0.27113 -3.06194 D72 -1.27631 0.00116 0.23518 0.03547 0.27113 -1.00519 D73 0.83566 0.00105 0.23374 0.03443 0.26853 1.10419 Item Value Threshold Converged? Maximum Force 0.004508 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.597675 0.001800 NO RMS Displacement 0.111313 0.001200 NO Predicted change in Energy=-6.545488D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.471831 0.028769 -0.091802 2 6 0 0.464134 -0.137640 1.410658 3 6 0 1.302859 0.696319 2.173180 4 6 0 1.209237 0.606473 3.539431 5 6 0 0.339711 -0.279861 4.159447 6 6 0 -0.476924 -1.115646 3.435741 7 6 0 -0.404585 -1.023651 2.038721 8 1 0 -1.031871 -1.654610 1.423030 9 1 0 -1.141550 -1.816007 3.924557 10 8 0 0.495415 -0.200217 5.523746 11 6 0 1.319157 0.951933 5.740020 12 8 0 1.942210 1.276188 4.492466 13 1 0 2.084626 0.716211 6.477653 14 1 0 0.691376 1.791195 6.061734 15 1 0 1.997670 1.382086 1.704130 16 8 0 -0.520723 0.994710 -0.479251 17 6 0 -1.204671 0.515228 -1.643395 18 6 0 -0.368789 -0.663557 -2.114141 19 7 0 0.138530 -1.175438 -0.841008 20 6 0 1.228818 -2.125645 -0.952608 21 1 0 1.473770 -2.501856 0.040363 22 1 0 0.904702 -2.968568 -1.565261 23 1 0 2.140434 -1.696920 -1.404655 24 1 0 -0.943282 -1.431504 -2.632509 25 1 0 0.446557 -0.321565 -2.772075 26 1 0 -2.218585 0.212187 -1.366525 27 1 0 -1.259758 1.319733 -2.379971 28 1 0 1.458253 0.422926 -0.400696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511667 0.000000 3 C 2.503273 1.407263 0.000000 4 C 3.750115 2.374986 1.372399 0.000000 5 C 4.264485 2.755277 2.413677 1.387834 0.000000 6 C 3.827973 2.437836 2.836354 2.412381 1.374475 7 C 2.532750 1.390738 2.427292 2.741142 2.367421 8 H 2.718382 2.130583 3.397140 3.822854 3.355466 9 H 4.705033 3.422693 3.918449 3.397489 2.146871 10 O 5.620265 4.113683 3.561185 2.257830 1.375463 11 C 5.964926 4.545504 3.576024 2.230250 2.230435 12 O 4.973287 3.698805 2.474693 1.376243 2.258361 13 H 6.799370 5.387903 4.374934 3.067817 3.067730 14 H 6.404713 5.040293 4.085770 2.834389 2.834014 15 H 2.717540 2.178859 1.083072 2.142786 3.396981 16 O 1.438166 2.413279 3.232628 4.392414 4.886962 17 C 2.335539 3.540959 4.570202 5.718126 6.057249 18 C 2.296913 3.659857 4.798415 6.005499 6.325116 19 N 1.456885 2.500608 3.734229 4.848697 5.084003 20 C 2.440393 3.181498 4.211831 5.257686 5.507317 21 H 2.724961 2.913175 3.847914 4.687767 4.815621 22 H 3.367861 4.130902 5.250321 6.239515 6.349854 23 H 2.736023 3.628681 4.385206 5.533239 6.017466 24 H 3.254248 4.472371 5.715543 6.846863 7.007355 25 H 2.703190 4.186812 5.121025 6.424799 6.932471 26 H 2.982767 3.877126 5.016420 5.997819 6.109285 27 H 3.146538 4.411871 5.261828 6.453216 6.919609 28 H 1.106256 2.140914 2.593016 3.952253 4.747626 6 7 8 9 10 6 C 0.000000 7 C 1.401913 0.000000 8 H 2.156259 1.081976 0.000000 9 H 1.082208 2.174241 2.509126 0.000000 10 O 2.478552 3.692349 4.611262 2.801399 0.000000 11 C 3.579174 4.535838 5.563973 4.124618 1.432750 12 O 3.562268 4.100924 5.182294 4.403836 2.310093 13 H 4.378410 5.378421 6.393947 4.831008 2.067697 14 H 4.087846 5.030817 6.029985 4.575920 2.072089 15 H 3.919280 3.416190 4.298681 5.001280 4.398855 16 O 4.447773 3.229157 3.301340 5.261092 6.204544 17 C 5.383957 4.070168 3.760455 6.036616 7.400681 18 C 5.569314 4.168598 3.732753 6.196061 7.700575 19 N 4.321219 2.934426 2.593321 4.975896 6.448916 20 C 4.815315 3.581961 3.313042 5.431506 6.796199 21 H 4.153959 3.115564 2.984599 4.732573 6.026791 22 H 5.509286 4.299491 3.795615 5.971068 7.621372 23 H 5.533342 4.334427 4.249837 6.259881 7.276603 24 H 6.094335 4.719845 4.062638 6.571322 8.373197 25 H 6.326165 4.935700 4.643455 7.042750 8.296853 26 H 5.278094 4.051369 3.560174 5.767939 7.416988 27 H 6.353456 5.074210 4.833370 7.042294 8.237696 28 H 4.564029 3.393156 3.720598 5.520834 6.034433 11 12 13 14 15 11 C 0.000000 12 O 1.431687 0.000000 13 H 1.088858 2.067565 0.000000 14 H 1.096344 2.071816 1.808238 0.000000 15 H 4.115073 2.790898 4.820527 4.567548 0.000000 16 O 6.485855 5.555470 7.433971 6.699855 3.355520 17 C 7.815065 6.937630 8.764206 8.036921 4.712998 18 C 8.194315 7.262959 9.041124 8.602016 4.935987 19 N 7.016374 6.140821 7.805667 7.533551 4.058947 20 C 7.366879 6.459894 8.001083 8.051799 4.466941 21 H 6.666232 5.857839 7.222728 7.436352 4.257651 22 H 8.301159 7.469300 8.925150 8.992881 5.550828 23 H 7.664026 6.607170 8.243610 8.367418 4.377807 24 H 8.994367 8.150027 9.837478 9.415294 5.947430 25 H 8.650953 7.587052 9.450806 9.086247 5.034361 26 H 7.972818 7.264440 8.961183 8.132661 5.345502 27 H 8.527622 7.581879 9.487184 8.677072 5.224424 28 H 6.165030 4.990522 6.913035 6.650057 2.375132 16 17 18 19 20 16 O 0.000000 17 C 1.432801 0.000000 18 C 2.333623 1.519814 0.000000 19 N 2.296742 2.303555 1.462963 0.000000 20 C 3.608542 3.656948 2.457480 1.450543 0.000000 21 H 4.058815 4.371714 3.378795 2.078236 1.089737 22 H 4.349578 4.073376 2.690005 2.080115 1.091290 23 H 3.896537 4.017502 2.804890 2.144123 1.104173 24 H 3.271329 2.199189 1.090179 2.108403 2.832300 25 H 2.815183 2.168108 1.102101 2.133776 2.679011 26 H 2.069380 1.093852 2.178899 2.785258 4.185854 27 H 2.065078 1.092157 2.190418 3.247998 4.483415 28 H 2.061420 2.940065 2.730278 2.119035 2.617721 21 22 23 24 25 21 H 0.000000 22 H 1.766264 0.000000 23 H 1.783379 1.780427 0.000000 24 H 3.759261 2.629949 3.329772 0.000000 25 H 3.703869 2.944983 2.575006 1.784123 0.000000 26 H 4.793626 4.462244 4.758906 2.435330 3.059975 27 H 5.285332 4.872183 4.648951 2.780869 2.399816 28 H 2.957892 3.628342 2.442755 3.766599 2.683511 26 27 28 26 H 0.000000 27 H 1.781314 0.000000 28 H 3.807410 3.479852 0.000000 Stoichiometry C11H13NO3 Framework group C1[X(C11H13NO3)] Deg. of freedom 78 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 -1.678046 0.444548 -0.343521 2 6 0 -0.243195 0.032654 -0.105439 3 6 0 0.772933 0.789669 -0.717648 4 6 0 2.071401 0.469122 -0.409901 5 6 0 2.386414 -0.569589 0.454927 6 6 0 1.411710 -1.333153 1.051672 7 6 0 0.079836 -1.007008 0.759955 8 1 0 -0.725359 -1.572817 1.209613 9 1 0 1.663566 -2.152064 1.712829 10 8 0 3.752895 -0.704540 0.535029 11 6 0 4.282683 0.454341 -0.120023 12 8 0 3.229343 1.025320 -0.903722 13 1 0 5.101660 0.157967 -0.773515 14 1 0 4.608700 1.179942 0.634421 15 1 0 0.543516 1.593218 -1.406650 16 8 0 -2.087964 1.384449 0.664882 17 6 0 -3.414008 1.053797 1.095225 18 6 0 -3.898478 0.034349 0.077459 19 7 0 -2.646175 -0.641135 -0.262715 20 6 0 -2.701739 -1.476017 -1.447603 21 1 0 -1.748525 -1.991442 -1.562700 22 1 0 -3.481445 -2.228201 -1.316482 23 1 0 -2.914264 -0.911914 -2.372707 24 1 0 -4.620062 -0.678296 0.477390 25 1 0 -4.341398 0.539913 -0.795955 26 1 0 -3.371348 0.634556 2.104646 27 1 0 -4.019933 1.962337 1.109953 28 1 0 -1.743148 0.956632 -1.321957 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6657359 0.3073915 0.2971543 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 513 symmetry adapted cartesian basis functions of A symmetry. There are 483 symmetry adapted basis functions of A symmetry. 483 basis functions, 734 primitive gaussians, 513 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1003.8741970034 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 483 RedAO= T EigKep= 1.95D-06 NBF= 483 NBsUse= 481 1.00D-06 EigRej= 9.59D-07 NBFU= 481 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385381/Gau-570390.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999981 -0.004499 -0.002462 0.003279 Ang= -0.70 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) = -707.582856342 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0039 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 -0.002392172 0.000845051 0.001946855 2 6 0.001130976 0.002589001 0.000415739 3 6 0.000181747 -0.000996432 -0.001035436 4 6 -0.000339222 -0.001038693 0.001373724 5 6 0.001343651 0.001044994 0.000140464 6 6 -0.000723923 -0.001228249 -0.000788780 7 6 0.000073524 -0.000305046 -0.000014381 8 1 -0.000490719 0.000137214 0.000311943 9 1 -0.000075378 0.000094912 0.000007373 10 8 -0.000170813 0.000053515 -0.000121485 11 6 -0.000116825 -0.000009279 -0.000024772 12 8 0.000098622 0.000046986 0.000204564 13 1 0.000014004 -0.000006495 -0.000011283 14 1 -0.000011772 0.000003797 0.000015042 15 1 -0.000520897 0.000167713 -0.000449459 16 8 0.001644367 -0.001207205 0.000341559 17 6 -0.000411684 0.000836184 -0.001184723 18 6 0.000902316 -0.001953579 0.002634121 19 7 -0.000517387 0.003319478 -0.002157829 20 6 -0.001323236 -0.001559192 0.000321213 21 1 0.001905019 -0.000802181 0.000134187 22 1 0.000696196 -0.000415977 0.000268287 23 1 -0.000853937 0.000600849 0.000005384 24 1 -0.000718410 0.000207413 -0.001161819 25 1 0.000561402 -0.000255013 -0.001046389 26 1 -0.000141672 -0.000412628 -0.000114297 27 1 -0.000197377 -0.000018309 0.000264008 28 1 0.000453600 0.000261170 -0.000273808 ------------------------------------------------------------------- Cartesian Forces: Max 0.003319478 RMS 0.000968085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002775070 RMS 0.000566067 Search for a local minimum. Step number 10 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 DE= -3.43D-04 DEPred=-6.55D-04 R= 5.24D-01 TightC=F SS= 1.41D+00 RLast= 7.97D-01 DXNew= 5.0454D+00 2.3912D+00 Trust test= 5.24D-01 RLast= 7.97D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00244 0.00490 0.00677 0.01274 0.01507 Eigenvalues --- 0.01702 0.02095 0.02126 0.02184 0.02223 Eigenvalues --- 0.02238 0.02276 0.02309 0.02343 0.02800 Eigenvalues --- 0.03909 0.04601 0.05591 0.05902 0.06114 Eigenvalues --- 0.06295 0.07588 0.07595 0.08158 0.08174 Eigenvalues --- 0.08779 0.08892 0.10018 0.11111 0.11687 Eigenvalues --- 0.11709 0.11920 0.14447 0.15774 0.15983 Eigenvalues --- 0.16011 0.16069 0.16442 0.17507 0.17673 Eigenvalues --- 0.22260 0.22468 0.23561 0.23639 0.24041 Eigenvalues --- 0.24703 0.25183 0.26475 0.27217 0.32055 Eigenvalues --- 0.33789 0.34093 0.34389 0.34422 0.34494 Eigenvalues --- 0.34645 0.34783 0.34788 0.34919 0.34981 Eigenvalues --- 0.35468 0.35600 0.35750 0.35963 0.36796 Eigenvalues --- 0.37452 0.37591 0.39296 0.40441 0.42117 Eigenvalues --- 0.42416 0.44660 0.46815 0.46996 0.47467 Eigenvalues --- 0.48795 0.49604 0.50739 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 RFO step: Lambda=-6.96933941D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.79644 0.04709 -0.43240 0.38806 0.20081 Iteration 1 RMS(Cart)= 0.14837216 RMS(Int)= 0.01034764 Iteration 2 RMS(Cart)= 0.02218326 RMS(Int)= 0.00027366 Iteration 3 RMS(Cart)= 0.00030025 RMS(Int)= 0.00016951 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85664 -0.00004 -0.00027 0.00166 0.00139 2.85802 R2 2.71774 -0.00144 -0.01213 -0.00041 -0.01252 2.70522 R3 2.75311 0.00068 0.00199 0.00388 0.00569 2.75880 R4 2.09052 0.00057 0.00117 0.00118 0.00235 2.09287 R5 2.65934 -0.00105 -0.00190 -0.00132 -0.00326 2.65609 R6 2.62811 0.00063 -0.00075 0.00250 0.00172 2.62983 R7 2.59346 0.00134 0.00135 0.00247 0.00382 2.59727 R8 2.04671 -0.00003 0.00064 -0.00085 -0.00022 2.04650 R9 2.62263 -0.00058 -0.00106 -0.00150 -0.00254 2.62009 R10 2.60072 0.00022 0.00065 0.00020 0.00084 2.60157 R11 2.59738 0.00095 0.00107 0.00167 0.00278 2.60016 R12 2.59925 -0.00015 0.00022 -0.00035 -0.00013 2.59912 R13 2.64923 -0.00049 -0.00120 -0.00087 -0.00206 2.64717 R14 2.04508 -0.00001 -0.00002 -0.00006 -0.00007 2.04501 R15 2.04464 0.00003 0.00027 -0.00050 -0.00023 2.04441 R16 2.70751 -0.00011 -0.00036 -0.00002 -0.00036 2.70714 R17 2.70550 -0.00003 0.00049 -0.00010 0.00040 2.70590 R18 2.05764 0.00000 0.00014 -0.00001 0.00012 2.05777 R19 2.07179 0.00001 0.00002 0.00001 0.00004 2.07182 R20 2.70760 0.00111 0.00052 0.00242 0.00318 2.71078 R21 2.87203 0.00043 0.00600 -0.00028 0.00587 2.87790 R22 2.06708 0.00022 -0.00060 0.00053 -0.00007 2.06701 R23 2.06388 -0.00018 0.00017 -0.00038 -0.00021 2.06366 R24 2.76460 -0.00098 -0.01709 0.00834 -0.00897 2.75563 R25 2.06014 0.00078 0.00181 0.00114 0.00295 2.06309 R26 2.08267 0.00096 0.00362 0.00012 0.00374 2.08641 R27 2.74113 0.00169 0.00025 0.00658 0.00683 2.74796 R28 2.05931 0.00083 -0.00046 0.00220 0.00174 2.06104 R29 2.06224 -0.00004 -0.00014 0.00060 0.00046 2.06270 R30 2.08658 -0.00047 -0.00156 -0.00201 -0.00357 2.08301 A1 1.91579 0.00125 0.01102 0.00372 0.01474 1.93053 A2 2.00310 -0.00067 -0.00972 0.00156 -0.00821 1.99489 A3 1.89788 -0.00002 -0.00333 0.00084 -0.00240 1.89549 A4 1.83250 -0.00044 -0.00324 -0.00063 -0.00381 1.82869 A5 1.87639 -0.00013 0.00633 -0.00342 0.00287 1.87926 A6 1.93361 0.00006 0.00016 -0.00237 -0.00222 1.93139 A7 2.06040 0.00121 0.00734 0.00485 0.01258 2.07298 A8 2.12018 -0.00130 -0.00744 -0.00338 -0.01041 2.10977 A9 2.10033 0.00012 0.00049 -0.00099 -0.00031 2.10002 A10 2.04875 -0.00009 -0.00075 0.00059 -0.00023 2.04853 A11 2.12105 -0.00048 0.00338 -0.00453 -0.00106 2.11999 A12 2.11338 0.00057 -0.00275 0.00394 0.00128 2.11466 A13 2.12857 -0.00007 0.00072 -0.00053 0.00021 2.12878 A14 2.24107 0.00011 -0.00108 0.00095 -0.00007 2.24100 A15 1.91250 -0.00004 0.00068 -0.00046 0.00024 1.91274 A16 2.12394 0.00008 -0.00085 0.00089 0.00011 2.12405 A17 1.91264 0.00019 0.00002 0.00086 0.00088 1.91352 A18 2.24558 -0.00026 0.00111 -0.00173 -0.00059 2.24499 A19 2.04220 -0.00028 -0.00012 -0.00101 -0.00113 2.04106 A20 2.11833 0.00013 0.00170 -0.00082 0.00088 2.11921 A21 2.12265 0.00015 -0.00158 0.00184 0.00027 2.12291 A22 2.12241 0.00024 0.00050 0.00104 0.00148 2.12389 A23 2.06767 0.00028 0.00200 0.00105 0.00311 2.07078 A24 2.09310 -0.00052 -0.00254 -0.00211 -0.00459 2.08851 A25 1.83524 -0.00002 0.00063 -0.00037 0.00026 1.83550 A26 1.87633 -0.00006 0.00054 -0.00030 0.00026 1.87659 A27 1.90959 0.00002 -0.00017 0.00021 0.00004 1.90963 A28 1.90781 0.00001 0.00030 -0.00022 0.00007 1.90788 A29 1.91071 0.00001 -0.00026 -0.00001 -0.00028 1.91042 A30 1.90871 0.00002 -0.00005 0.00016 0.00010 1.90881 A31 1.94925 0.00000 -0.00031 0.00015 -0.00017 1.94908 A32 1.83531 -0.00006 -0.00022 0.00009 -0.00014 1.83517 A33 1.90030 0.00034 0.00136 0.00267 0.00495 1.90525 A34 1.82211 -0.00011 0.00303 0.00093 0.00479 1.82690 A35 1.90659 0.00015 -0.00387 0.00015 -0.00405 1.90254 A36 1.90237 0.00004 0.00082 0.00154 0.00214 1.90451 A37 1.95338 -0.00048 0.00063 -0.00368 -0.00321 1.95017 A38 1.97162 0.00041 0.00115 0.00083 0.00178 1.97340 A39 1.90501 -0.00000 -0.00178 0.00038 -0.00132 1.90369 A40 1.76456 -0.00044 0.00373 0.00076 0.00471 1.76928 A41 1.98647 -0.00035 -0.01024 -0.00087 -0.01132 1.97515 A42 1.92956 0.00035 0.00806 -0.00383 0.00435 1.93391 A43 1.92843 0.00095 0.00204 0.00795 0.00996 1.93839 A44 1.95147 -0.00007 0.00432 -0.00086 0.00340 1.95487 A45 1.90137 -0.00041 -0.00703 -0.00279 -0.00982 1.89156 A46 1.81074 0.00090 0.00802 0.00029 0.00888 1.81962 A47 1.99222 0.00021 0.01468 -0.00148 0.01368 2.00590 A48 2.00744 -0.00112 0.00289 -0.00117 0.00255 2.00999 A49 1.90181 0.00278 0.00555 0.01466 0.02025 1.92205 A50 1.90280 0.00123 0.00899 0.00574 0.01472 1.91751 A51 1.97982 -0.00229 -0.01094 -0.00719 -0.01812 1.96170 A52 1.88773 -0.00103 0.00478 -0.00781 -0.00303 1.88470 A53 1.89812 -0.00070 -0.00748 -0.00321 -0.01063 1.88749 A54 1.89155 0.00001 -0.00062 -0.00251 -0.00317 1.88838 D1 -1.57108 -0.00073 -0.24193 -0.00203 -0.24390 -1.81499 D2 1.49830 -0.00025 -0.20811 0.00549 -0.20249 1.29581 D3 2.65361 -0.00062 -0.23907 -0.00489 -0.24411 2.40949 D4 -0.56019 -0.00014 -0.20525 0.00264 -0.20270 -0.76289 D5 0.47717 -0.00019 -0.22983 -0.00355 -0.23339 0.24378 D6 -2.73663 0.00030 -0.19601 0.00397 -0.19197 -2.92861 D7 -2.40372 0.00050 -0.02318 -0.00588 -0.02912 -2.43285 D8 -0.24199 0.00013 -0.03079 -0.00230 -0.03305 -0.27503 D9 1.81783 -0.00008 -0.02931 -0.00695 -0.03616 1.78168 D10 2.71276 0.00092 0.01362 0.00262 0.01630 2.72906 D11 -1.37253 0.00029 0.03481 0.00043 0.03508 -1.33745 D12 0.60775 0.00006 0.00775 -0.00248 0.00537 0.61312 D13 2.80564 -0.00057 0.02894 -0.00467 0.02416 2.82980 D14 -1.41290 0.00042 0.00206 0.00301 0.00516 -1.40774 D15 0.78499 -0.00021 0.02325 0.00082 0.02395 0.80894 D16 3.05522 0.00052 0.04101 0.00858 0.04929 3.10451 D17 -0.08840 0.00056 0.05277 0.00419 0.05671 -0.03169 D18 -0.01502 0.00010 0.00725 0.00125 0.00856 -0.00646 D19 3.12454 0.00014 0.01901 -0.00314 0.01597 3.14052 D20 -3.06606 -0.00059 -0.03370 -0.01050 -0.04445 -3.11051 D21 0.07972 -0.00066 -0.04345 -0.00529 -0.04891 0.03081 D22 0.00169 -0.00005 0.00070 -0.00257 -0.00187 -0.00018 D23 -3.13571 -0.00012 -0.00905 0.00264 -0.00634 3.14114 D24 0.01501 -0.00010 -0.00834 0.00016 -0.00823 0.00678 D25 3.10227 0.00002 0.00384 -0.00112 0.00272 3.10498 D26 -3.12456 -0.00013 -0.02006 0.00454 -0.01562 -3.14019 D27 -0.03731 -0.00002 -0.00788 0.00325 -0.00467 -0.04198 D28 -0.00134 0.00003 0.00135 -0.00032 0.00104 -0.00030 D29 3.09549 0.00013 0.01070 0.00006 0.01077 3.10626 D30 -3.09775 -0.00007 -0.00875 0.00071 -0.00805 -3.10580 D31 -0.00092 0.00003 0.00060 0.00109 0.00168 0.00076 D32 3.00736 -0.00012 -0.00847 -0.00003 -0.00853 2.99883 D33 -0.18316 -0.00003 0.00251 -0.00120 0.00133 -0.18183 D34 -0.01217 0.00003 0.00666 -0.00090 0.00580 -0.00637 D35 3.12423 0.00011 0.00900 0.00013 0.00911 3.13335 D36 -3.09975 -0.00010 -0.00457 -0.00144 -0.00598 -3.10573 D37 0.03665 -0.00002 -0.00223 -0.00041 -0.00266 0.03399 D38 0.18443 -0.00001 -0.00334 -0.00051 -0.00385 0.18059 D39 -3.00594 0.00011 0.00678 -0.00001 0.00678 -2.99916 D40 0.01189 -0.00002 -0.00760 0.00233 -0.00532 0.00657 D41 -3.13396 0.00005 0.00223 -0.00294 -0.00079 -3.13475 D42 -3.12450 -0.00010 -0.00995 0.00131 -0.00864 -3.13314 D43 0.01284 -0.00002 -0.00012 -0.00396 -0.00412 0.00872 D44 -0.29580 0.00002 0.00483 -0.00011 0.00471 -0.29109 D45 -2.36931 0.00003 0.00493 -0.00004 0.00488 -2.36443 D46 1.77434 0.00001 0.00523 -0.00022 0.00502 1.77936 D47 0.29521 -0.00000 -0.00460 0.00085 -0.00377 0.29144 D48 2.36801 -0.00001 -0.00465 0.00092 -0.00373 2.36428 D49 -1.77435 0.00001 -0.00524 0.00119 -0.00406 -1.77841 D50 -0.20369 0.00027 0.04596 0.00448 0.05039 -0.15329 D51 1.88821 -0.00027 0.04643 0.00076 0.04725 1.93546 D52 -2.31483 -0.00017 0.04247 0.00221 0.04453 -2.27030 D53 0.56373 -0.00047 -0.04009 -0.00610 -0.04630 0.51742 D54 2.63125 0.00023 -0.04023 0.00339 -0.03690 2.59435 D55 -1.50540 -0.00030 -0.05071 -0.00387 -0.05466 -1.56006 D56 -1.49641 -0.00034 -0.03759 -0.00497 -0.04269 -1.53909 D57 0.57112 0.00036 -0.03773 0.00452 -0.03329 0.53784 D58 2.71765 -0.00017 -0.04821 -0.00274 -0.05104 2.66661 D59 2.62815 -0.00028 -0.03659 -0.00324 -0.03980 2.58835 D60 -1.58751 0.00042 -0.03673 0.00625 -0.03040 -1.61791 D61 0.55902 -0.00011 -0.04721 -0.00101 -0.04816 0.51086 D62 -0.71408 0.00022 0.02073 0.00482 0.02535 -0.68873 D63 -2.90226 -0.00001 -0.00772 0.00722 -0.00060 -2.90287 D64 -2.82312 0.00045 0.02966 0.00182 0.03133 -2.79179 D65 1.27187 0.00022 0.00122 0.00422 0.00538 1.27725 D66 1.33915 0.00035 0.03424 0.00042 0.03454 1.37369 D67 -0.84904 0.00013 0.00580 0.00282 0.00859 -0.84045 D68 1.13076 -0.00106 -0.24325 0.00197 -0.24112 0.88964 D69 -3.09567 -0.00001 -0.22845 0.00423 -0.22407 2.96345 D70 -0.98630 -0.00064 -0.23035 0.00036 -0.22977 -1.21606 D71 -3.06194 -0.00056 -0.21589 0.00027 -0.21582 3.00542 D72 -1.00519 0.00050 -0.20110 0.00253 -0.19877 -1.20395 D73 1.10419 -0.00013 -0.20300 -0.00133 -0.20447 0.89972 Item Value Threshold Converged? Maximum Force 0.002775 0.000450 NO RMS Force 0.000566 0.000300 NO Maximum Displacement 0.635873 0.001800 NO RMS Displacement 0.166680 0.001200 NO Predicted change in Energy=-1.956243D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.382132 0.097724 -0.094615 2 6 0 0.368671 -0.054081 1.410088 3 6 0 1.311599 0.658853 2.170453 4 6 0 1.244950 0.534672 3.537626 5 6 0 0.296262 -0.264705 4.156776 6 6 0 -0.631699 -0.977860 3.433224 7 6 0 -0.580654 -0.854197 2.038803 8 1 0 -1.293809 -1.390694 1.427256 9 1 0 -1.365414 -1.606353 3.920822 10 8 0 0.487635 -0.238752 5.518546 11 6 0 1.442728 0.805114 5.742972 12 8 0 2.069668 1.092841 4.488184 13 1 0 2.193406 0.462261 6.453385 14 1 0 0.923108 1.700640 6.103579 15 1 0 2.059001 1.286028 1.700517 16 8 0 -0.691992 0.940154 -0.525750 17 6 0 -1.268417 0.393957 -1.720384 18 6 0 -0.326184 -0.732654 -2.123151 19 7 0 0.192359 -1.151332 -0.826144 20 6 0 1.360814 -2.015443 -0.877051 21 1 0 1.760694 -2.165366 0.126519 22 1 0 1.082951 -2.991714 -1.278466 23 1 0 2.163484 -1.599690 -1.507840 24 1 0 -0.833567 -1.557270 -2.627598 25 1 0 0.472659 -0.357488 -2.786546 26 1 0 -2.271614 0.021529 -1.493829 27 1 0 -1.341623 1.180639 -2.474263 28 1 0 1.331406 0.584464 -0.392134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512402 0.000000 3 C 2.511834 1.405540 0.000000 4 C 3.758797 2.375061 1.374418 0.000000 5 C 4.267676 2.755703 2.414404 1.386492 0.000000 6 C 3.824969 2.438685 2.837221 2.412564 1.375947 7 C 2.526773 1.391648 2.426370 2.740120 2.366916 8 H 2.709291 2.133229 3.397224 3.821779 3.353574 9 H 4.699099 3.423504 3.919355 3.397768 2.148688 10 O 5.624227 4.114326 3.562911 2.257377 1.375396 11 C 5.975172 4.545954 3.577915 2.230651 2.230451 12 O 4.983983 3.699121 2.476871 1.376689 2.257816 13 H 6.803669 5.388053 4.377184 3.066996 3.066277 14 H 6.424921 5.041360 4.087264 2.836755 2.836470 15 H 2.728820 2.176571 1.082959 2.145271 3.397827 16 O 1.431540 2.420946 3.370907 4.519644 4.935016 17 C 2.335635 3.560990 4.676031 5.829536 6.117439 18 C 2.303518 3.664296 4.801423 6.009906 6.328025 19 N 1.459893 2.497154 3.675468 4.795107 5.062252 20 C 2.456726 3.172112 4.054820 5.099597 5.434867 21 H 2.659119 2.835984 3.515049 4.380851 4.690421 22 H 3.381904 4.045764 5.027321 5.971297 6.131664 23 H 2.837540 3.758266 4.399610 5.554812 6.112003 24 H 3.260818 4.473015 5.703879 6.834212 6.998212 25 H 2.731648 4.208872 5.129192 6.433315 6.946182 26 H 3.000995 3.925501 5.164548 6.159958 6.213313 27 H 3.131574 4.420161 5.374499 6.576507 6.981573 28 H 1.107499 2.140701 2.563743 3.931026 4.741855 6 7 8 9 10 6 C 0.000000 7 C 1.400824 0.000000 8 H 2.152377 1.081854 0.000000 9 H 1.082170 2.173380 2.503898 0.000000 10 O 2.479467 3.691697 4.608597 2.803007 0.000000 11 C 3.580109 4.535224 5.561979 4.125659 1.432559 12 O 3.563443 4.100565 5.181718 4.405376 2.310327 13 H 4.379103 5.377454 6.391877 4.833037 2.067607 14 H 4.089326 5.030994 6.028190 4.575803 2.071990 15 H 3.920119 3.415081 4.298936 5.002223 4.401305 16 O 4.399533 3.131936 3.099882 5.168190 6.270155 17 C 5.370937 4.020248 3.618461 5.986138 7.475704 18 C 5.570168 4.171497 3.738275 6.194591 7.700764 19 N 4.341818 2.982241 2.709945 5.016711 6.416782 20 C 4.860572 3.690528 3.570317 5.533468 6.694979 21 H 4.250649 3.295134 3.409108 4.947907 5.865703 22 H 5.403300 4.282619 3.941215 5.911540 7.357484 23 H 5.710852 4.545847 4.539971 6.474838 7.350559 24 H 6.091801 4.725841 4.084289 6.570166 8.357256 25 H 6.347441 4.963887 4.684448 7.065901 8.305954 26 H 5.288095 4.013195 3.388690 5.726224 7.540199 27 H 6.329417 5.008732 4.672889 6.976031 8.321409 28 H 4.574713 3.411037 3.755420 5.538420 6.027086 11 12 13 14 15 11 C 0.000000 12 O 1.431898 0.000000 13 H 1.088923 2.067597 0.000000 14 H 1.096362 2.072081 1.808205 0.000000 15 H 4.117342 2.794374 4.825600 4.566083 0.000000 16 O 6.623604 5.726222 7.567181 6.865486 3.555820 17 C 7.951165 7.083613 8.876902 8.229496 4.854901 18 C 8.207902 7.265142 9.018488 8.669530 4.938079 19 N 6.967380 6.066522 7.720066 7.529197 3.976065 20 C 7.196315 6.240966 7.782514 7.920232 4.246297 21 H 6.361556 5.453027 6.864466 7.167482 3.805073 22 H 7.990364 7.135226 8.540760 8.748618 5.303404 23 H 7.673124 6.573494 8.223968 8.388350 4.316462 24 H 8.990485 8.129343 9.782911 9.483320 5.931600 25 H 8.662872 7.587858 9.434473 9.136363 5.035013 26 H 8.172002 7.468529 9.126274 8.411081 5.527842 27 H 8.684272 7.753728 9.628884 8.887001 5.385549 28 H 6.140081 4.961953 6.900660 6.603548 2.323957 16 17 18 19 20 16 O 0.000000 17 C 1.434485 0.000000 18 C 2.341750 1.522918 0.000000 19 N 2.290551 2.306826 1.458219 0.000000 20 C 3.615658 3.664598 2.458510 1.454156 0.000000 21 H 4.010659 4.374552 3.386553 2.096547 1.090658 22 H 4.379108 4.145720 2.793296 2.093981 1.091534 23 H 3.945764 3.974638 2.707176 2.133323 1.102281 24 H 3.267252 2.195318 1.091740 2.112474 2.844231 25 H 2.855081 2.175481 1.104080 2.133525 2.680262 26 H 2.067911 1.093817 2.179344 2.809372 4.210013 27 H 2.067984 1.092044 2.194330 3.241524 4.479865 28 H 2.058764 2.925683 2.734744 2.121033 2.644906 21 22 23 24 25 21 H 0.000000 22 H 1.765267 0.000000 23 H 1.775770 1.777047 0.000000 24 H 3.832119 2.747878 3.199683 0.000000 25 H 3.662432 3.096112 2.457039 1.780721 0.000000 26 H 4.864931 4.514324 4.722144 2.417854 3.057092 27 H 5.252065 4.971621 4.577114 2.788866 2.398953 28 H 2.831052 3.692744 2.589919 3.777755 2.712550 26 27 28 26 H 0.000000 27 H 1.780357 0.000000 28 H 3.809512 3.440316 0.000000 Stoichiometry C11H13NO3 Framework group C1[X(C11H13NO3)] Deg. of freedom 78 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 -1.682964 0.537281 0.180631 2 6 0 -0.242440 0.089114 0.073873 3 6 0 0.772135 1.061551 0.097297 4 6 0 2.072430 0.619553 0.043499 5 6 0 2.386814 -0.728297 -0.039104 6 6 0 1.410869 -1.697689 -0.071343 7 6 0 0.081025 -1.261887 -0.008902 8 1 0 -0.721422 -1.987311 -0.024622 9 1 0 1.661154 -2.748046 -0.143463 10 8 0 3.751149 -0.880324 -0.123907 11 6 0 4.290943 0.416625 0.156751 12 8 0 3.228764 1.366022 0.012683 13 1 0 5.079534 0.643133 -0.559191 14 1 0 4.661699 0.439617 1.188265 15 1 0 0.541465 2.117776 0.160372 16 8 0 -2.195175 0.279073 1.492224 17 6 0 -3.539847 -0.208881 1.384963 18 6 0 -3.901665 -0.023287 -0.082662 19 7 0 -2.597060 -0.159066 -0.719822 20 6 0 -2.538503 0.272933 -2.107091 21 1 0 -1.506121 0.266827 -2.458781 22 1 0 -3.112043 -0.412632 -2.733588 23 1 0 -2.943215 1.288476 -2.248177 24 1 0 -4.599041 -0.777782 -0.451849 25 1 0 -4.344226 0.973521 -0.254433 26 1 0 -3.560785 -1.262727 1.677205 27 1 0 -4.182155 0.361306 2.059417 28 1 0 -1.726107 1.631036 0.012129 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6738456 0.3021636 0.3007721 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 513 symmetry adapted cartesian basis functions of A symmetry. There are 483 symmetry adapted basis functions of A symmetry. 483 basis functions, 734 primitive gaussians, 513 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1003.2592781246 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 483 RedAO= T EigKep= 2.18D-06 NBF= 483 NBsUse= 481 1.00D-06 EigRej= 9.86D-07 NBFU= 481 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385381/Gau-570390.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.913330 -0.407155 0.006683 -0.003027 Ang= -48.06 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) = -707.583084386 A.U. after 14 cycles NFock= 14 Conv=0.50D-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 0.000707474 0.000565360 -0.000313218 2 6 0.002000949 0.000868144 -0.000442894 3 6 -0.000442241 -0.000360822 -0.000392879 4 6 -0.000542448 -0.000400017 0.000929095 5 6 0.001038588 0.000814289 -0.000031281 6 6 -0.000710351 -0.000452333 -0.001047065 7 6 -0.000506994 -0.000219070 0.000426692 8 1 0.000075047 -0.000319380 0.000052056 9 1 0.000012817 0.000080834 0.000052238 10 8 -0.000156186 -0.000173155 -0.000161742 11 6 0.000080237 0.000074691 -0.000035638 12 8 0.000147655 0.000043174 0.000133010 13 1 0.000004905 0.000017158 -0.000005842 14 1 -0.000026001 -0.000008345 0.000002064 15 1 -0.000043813 -0.000136167 -0.000322411 16 8 0.000136082 -0.000558914 0.000031052 17 6 -0.000264216 -0.000095313 -0.000091265 18 6 0.000416484 -0.000814797 0.000464812 19 7 -0.001204975 -0.000949122 0.001428107 20 6 -0.000520066 0.001409543 -0.000632758 21 1 -0.001204301 -0.000069546 0.000344669 22 1 -0.000240633 0.000224270 -0.000360917 23 1 0.000835462 0.000512351 -0.000148659 24 1 -0.000019730 0.000052416 -0.000250203 25 1 0.000342475 -0.000180972 0.000055078 26 1 -0.000080236 -0.000024163 -0.000010915 27 1 0.000029090 -0.000099024 0.000058775 28 1 0.000134929 0.000198910 0.000270039 ------------------------------------------------------------------- Cartesian Forces: Max 0.002000949 RMS 0.000531995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002114297 RMS 0.000382034 Search for a local minimum. Step number 11 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -2.28D-04 DEPred=-1.96D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 7.93D-01 DXNew= 5.0454D+00 2.3781D+00 Trust test= 1.17D+00 RLast= 7.93D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00218 0.00447 0.00662 0.01307 0.01504 Eigenvalues --- 0.01621 0.02086 0.02122 0.02180 0.02218 Eigenvalues --- 0.02224 0.02257 0.02308 0.02341 0.02772 Eigenvalues --- 0.03900 0.04532 0.05584 0.05895 0.06079 Eigenvalues --- 0.06287 0.07584 0.07657 0.08091 0.08174 Eigenvalues --- 0.08808 0.08855 0.10017 0.11132 0.11688 Eigenvalues --- 0.11707 0.11922 0.14470 0.15875 0.15973 Eigenvalues --- 0.15998 0.16041 0.16185 0.17242 0.17822 Eigenvalues --- 0.22072 0.22471 0.23625 0.23705 0.24145 Eigenvalues --- 0.24598 0.24852 0.26198 0.26891 0.32015 Eigenvalues --- 0.33800 0.34093 0.34381 0.34441 0.34493 Eigenvalues --- 0.34661 0.34780 0.34867 0.34918 0.34936 Eigenvalues --- 0.35070 0.35635 0.35750 0.35942 0.37035 Eigenvalues --- 0.37309 0.37906 0.39311 0.40378 0.42184 Eigenvalues --- 0.42361 0.45074 0.46804 0.47071 0.47133 Eigenvalues --- 0.48798 0.49599 0.49856 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 RFO step: Lambda=-4.47449884D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.79555 0.57584 -0.56667 -0.06364 0.15222 RFO-DIIS coefs: 0.10670 Iteration 1 RMS(Cart)= 0.01637278 RMS(Int)= 0.00045933 Iteration 2 RMS(Cart)= 0.00046740 RMS(Int)= 0.00009998 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00009998 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85802 -0.00083 0.00000 -0.00081 -0.00081 2.85722 R2 2.70522 -0.00023 -0.00041 -0.00012 -0.00054 2.70468 R3 2.75880 -0.00042 -0.00217 0.00246 0.00019 2.75899 R4 2.09287 0.00013 -0.00141 0.00155 0.00014 2.09301 R5 2.65609 -0.00072 0.00144 -0.00217 -0.00076 2.65533 R6 2.62983 0.00050 -0.00244 0.00280 0.00035 2.63018 R7 2.59727 0.00060 -0.00122 0.00169 0.00047 2.59774 R8 2.04650 0.00003 0.00034 -0.00035 -0.00000 2.04649 R9 2.62009 -0.00056 0.00140 -0.00166 -0.00025 2.61984 R10 2.60157 0.00015 0.00011 0.00009 0.00019 2.60175 R11 2.60016 0.00076 -0.00113 0.00162 0.00052 2.60068 R12 2.59912 -0.00014 0.00017 -0.00041 -0.00024 2.59888 R13 2.64717 -0.00076 0.00066 -0.00110 -0.00043 2.64674 R14 2.04501 -0.00003 0.00006 -0.00011 -0.00005 2.04496 R15 2.04441 0.00008 0.00050 -0.00044 0.00006 2.04447 R16 2.70714 0.00009 -0.00026 0.00024 -0.00001 2.70713 R17 2.70590 -0.00007 -0.00006 -0.00011 -0.00017 2.70573 R18 2.05777 -0.00001 0.00002 -0.00005 -0.00003 2.05774 R19 2.07182 0.00001 0.00003 0.00001 0.00004 2.07187 R20 2.71078 0.00033 -0.00099 0.00104 0.00017 2.71096 R21 2.87790 -0.00003 -0.00017 0.00049 0.00040 2.87830 R22 2.06701 0.00008 -0.00013 0.00040 0.00027 2.06728 R23 2.06366 -0.00011 0.00022 -0.00051 -0.00029 2.06338 R24 2.75563 -0.00088 -0.00809 0.00655 -0.00165 2.75398 R25 2.06309 0.00009 -0.00038 0.00066 0.00028 2.06337 R26 2.08641 0.00015 0.00095 -0.00040 0.00054 2.08695 R27 2.74796 -0.00211 -0.00590 0.00373 -0.00217 2.74579 R28 2.06104 -0.00012 -0.00121 0.00115 -0.00006 2.06098 R29 2.06270 -0.00001 -0.00123 0.00076 -0.00048 2.06222 R30 2.08301 0.00089 0.00288 -0.00099 0.00190 2.08491 A1 1.93053 0.00072 0.00571 -0.00254 0.00315 1.93368 A2 1.99489 -0.00056 -0.00509 0.00243 -0.00271 1.99218 A3 1.89549 -0.00024 -0.00165 0.00097 -0.00065 1.89483 A4 1.82869 -0.00054 -0.00065 0.00020 -0.00034 1.82835 A5 1.87926 0.00014 0.00046 -0.00025 0.00019 1.87945 A6 1.93139 0.00054 0.00165 -0.00104 0.00059 1.93198 A7 2.07298 0.00077 0.00127 0.00067 0.00219 2.07517 A8 2.10977 -0.00100 -0.00208 -0.00046 -0.00229 2.10749 A9 2.10002 0.00023 0.00018 -0.00014 0.00017 2.10019 A10 2.04853 -0.00002 -0.00045 0.00039 -0.00012 2.04841 A11 2.11999 -0.00034 0.00340 -0.00420 -0.00076 2.11923 A12 2.11466 0.00036 -0.00300 0.00383 0.00088 2.11553 A13 2.12878 -0.00020 0.00048 -0.00056 -0.00006 2.12872 A14 2.24100 0.00008 -0.00047 0.00049 0.00005 2.24105 A15 1.91274 0.00012 -0.00004 0.00005 0.00001 1.91275 A16 2.12405 0.00017 -0.00087 0.00102 0.00019 2.12425 A17 1.91352 0.00008 -0.00064 0.00062 -0.00001 1.91350 A18 2.24499 -0.00025 0.00143 -0.00164 -0.00019 2.24480 A19 2.04106 -0.00010 0.00049 -0.00086 -0.00038 2.04068 A20 2.11921 -0.00002 0.00166 -0.00126 0.00040 2.11961 A21 2.12291 0.00012 -0.00215 0.00212 -0.00002 2.12289 A22 2.12389 -0.00008 0.00011 0.00014 0.00020 2.12409 A23 2.07078 0.00018 0.00056 0.00033 0.00092 2.07171 A24 2.08851 -0.00010 -0.00069 -0.00047 -0.00112 2.08738 A25 1.83550 -0.00002 0.00030 -0.00041 -0.00010 1.83540 A26 1.87659 -0.00005 0.00006 -0.00015 -0.00008 1.87651 A27 1.90963 0.00004 -0.00017 0.00024 0.00008 1.90971 A28 1.90788 -0.00002 0.00006 -0.00012 -0.00006 1.90782 A29 1.91042 -0.00000 0.00023 -0.00027 -0.00005 1.91038 A30 1.90881 0.00003 -0.00008 0.00016 0.00008 1.90888 A31 1.94908 0.00000 -0.00009 0.00012 0.00003 1.94911 A32 1.83517 -0.00013 -0.00004 -0.00024 -0.00029 1.83488 A33 1.90525 0.00011 -0.00173 0.00074 -0.00043 1.90482 A34 1.82690 -0.00015 -0.00087 -0.00014 -0.00050 1.82640 A35 1.90254 0.00013 0.00127 -0.00037 0.00070 1.90324 A36 1.90451 -0.00000 -0.00060 0.00001 -0.00073 1.90378 A37 1.95017 -0.00005 -0.00032 -0.00051 -0.00090 1.94927 A38 1.97340 0.00008 0.00179 -0.00021 0.00145 1.97485 A39 1.90369 -0.00001 -0.00124 0.00115 -0.00004 1.90365 A40 1.76928 -0.00034 -0.00157 0.00012 -0.00124 1.76804 A41 1.97515 0.00003 -0.00103 0.00042 -0.00071 1.97444 A42 1.93391 0.00032 0.00542 -0.00305 0.00242 1.93633 A43 1.93839 0.00026 -0.00513 0.00623 0.00103 1.93942 A44 1.95487 -0.00015 0.00099 -0.00199 -0.00108 1.95379 A45 1.89156 -0.00012 0.00109 -0.00161 -0.00043 1.89112 A46 1.81962 0.00066 0.00262 -0.00308 -0.00015 1.81947 A47 2.00590 -0.00087 -0.00497 -0.00092 -0.00567 2.00024 A48 2.00999 -0.00035 -0.00659 -0.00052 -0.00672 2.00327 A49 1.92205 -0.00140 -0.00655 0.00484 -0.00166 1.92039 A50 1.91751 -0.00034 -0.00397 0.00194 -0.00199 1.91552 A51 1.96170 0.00050 -0.00110 0.00087 -0.00027 1.96143 A52 1.88470 0.00047 0.00776 -0.00608 0.00182 1.88652 A53 1.88749 0.00061 0.00196 -0.00048 0.00145 1.88894 A54 1.88838 0.00020 0.00242 -0.00153 0.00083 1.88921 D1 -1.81499 -0.00033 0.00271 -0.00230 0.00044 -1.81455 D2 1.29581 -0.00031 0.00245 0.00047 0.00297 1.29878 D3 2.40949 0.00023 0.00287 -0.00237 0.00045 2.40994 D4 -0.76289 0.00025 0.00261 0.00040 0.00298 -0.75991 D5 0.24378 0.00012 0.00560 -0.00349 0.00211 0.24588 D6 -2.92861 0.00014 0.00535 -0.00072 0.00464 -2.92397 D7 -2.43285 0.00042 0.01045 -0.00691 0.00350 -2.42934 D8 -0.27503 -0.00020 0.00708 -0.00529 0.00179 -0.27325 D9 1.78168 0.00022 0.00885 -0.00650 0.00239 1.78406 D10 2.72906 0.00070 0.00139 0.00212 0.00357 2.73262 D11 -1.33745 0.00017 -0.00728 -0.00154 -0.00891 -1.34636 D12 0.61312 0.00050 -0.00235 0.00373 0.00147 0.61459 D13 2.82980 -0.00003 -0.01102 0.00007 -0.01100 2.81879 D14 -1.40774 0.00038 -0.00331 0.00440 0.00115 -1.40658 D15 0.80894 -0.00015 -0.01198 0.00074 -0.01132 0.79762 D16 3.10451 -0.00004 -0.00074 0.00327 0.00234 3.10686 D17 -0.03169 -0.00007 0.00166 0.00046 0.00197 -0.02972 D18 -0.00646 -0.00004 -0.00068 0.00052 -0.00013 -0.00660 D19 3.14052 -0.00007 0.00172 -0.00228 -0.00050 3.14001 D20 -3.11051 0.00004 0.00301 -0.00479 -0.00195 -3.11246 D21 0.03081 0.00013 0.00436 -0.00401 0.00023 0.03104 D22 -0.00018 0.00007 0.00261 -0.00196 0.00066 0.00047 D23 3.14114 0.00015 0.00397 -0.00119 0.00283 -3.13922 D24 0.00678 -0.00000 -0.00087 0.00051 -0.00040 0.00638 D25 3.10498 -0.00001 -0.00028 -0.00014 -0.00043 3.10456 D26 -3.14019 0.00002 -0.00325 0.00328 -0.00003 -3.14022 D27 -0.04198 0.00001 -0.00266 0.00263 -0.00007 -0.04205 D28 -0.00030 0.00001 0.00054 -0.00013 0.00043 0.00013 D29 3.10626 -0.00001 0.00024 0.00001 0.00026 3.10652 D30 -3.10580 0.00003 0.00006 0.00040 0.00045 -3.10535 D31 0.00076 -0.00000 -0.00024 0.00054 0.00028 0.00104 D32 2.99883 0.00000 -0.00093 -0.00007 -0.00101 2.99782 D33 -0.18183 -0.00002 -0.00038 -0.00067 -0.00104 -0.18287 D34 -0.00637 0.00001 0.00130 -0.00123 0.00009 -0.00628 D35 3.13335 -0.00002 -0.00159 0.00148 -0.00012 3.13323 D36 -3.10573 0.00004 0.00174 -0.00147 0.00029 -3.10544 D37 0.03399 -0.00000 -0.00115 0.00125 0.00008 0.03407 D38 0.18059 0.00001 0.00078 -0.00020 0.00060 0.18118 D39 -2.99916 -0.00000 0.00038 0.00003 0.00042 -2.99873 D40 0.00657 -0.00006 -0.00286 0.00227 -0.00062 0.00595 D41 -3.13475 -0.00014 -0.00426 0.00149 -0.00282 -3.13756 D42 -3.13314 -0.00002 0.00004 -0.00045 -0.00042 -3.13356 D43 0.00872 -0.00010 -0.00136 -0.00123 -0.00261 0.00612 D44 -0.29109 -0.00002 -0.00111 -0.00015 -0.00126 -0.29234 D45 -2.36443 -0.00000 -0.00132 0.00013 -0.00120 -2.36563 D46 1.77936 -0.00001 -0.00114 -0.00010 -0.00124 1.77811 D47 0.29144 -0.00001 0.00090 0.00049 0.00139 0.29283 D48 2.36428 -0.00000 0.00086 0.00054 0.00141 2.36568 D49 -1.77841 0.00002 0.00085 0.00062 0.00146 -1.77694 D50 -0.15329 0.00017 -0.00671 0.00312 -0.00366 -0.15696 D51 1.93546 0.00010 -0.00693 0.00226 -0.00465 1.93082 D52 -2.27030 0.00016 -0.00804 0.00344 -0.00471 -2.27501 D53 0.51742 -0.00004 0.00486 -0.00047 0.00433 0.52175 D54 2.59435 0.00008 -0.00270 0.00717 0.00447 2.59882 D55 -1.56006 0.00017 0.00214 0.00311 0.00519 -1.55488 D56 -1.53909 -0.00008 0.00402 0.00031 0.00425 -1.53484 D57 0.53784 0.00004 -0.00354 0.00795 0.00439 0.54223 D58 2.66661 0.00014 0.00130 0.00390 0.00511 2.67171 D59 2.58835 -0.00009 0.00455 -0.00066 0.00390 2.59225 D60 -1.61791 0.00003 -0.00302 0.00698 0.00404 -1.61387 D61 0.51086 0.00012 0.00182 0.00293 0.00476 0.51562 D62 -0.68873 -0.00045 -0.00149 -0.00178 -0.00341 -0.69213 D63 -2.90287 0.00040 0.00633 0.00215 0.00844 -2.89443 D64 -2.79179 -0.00041 0.00296 -0.00520 -0.00235 -2.79414 D65 1.27725 0.00044 0.01078 -0.00127 0.00950 1.28675 D66 1.37369 -0.00034 0.00445 -0.00616 -0.00177 1.37192 D67 -0.84045 0.00051 0.01228 -0.00223 0.01008 -0.83037 D68 0.88964 0.00078 0.06093 0.00612 0.06718 0.95682 D69 2.96345 0.00029 0.06439 0.00281 0.06717 3.03062 D70 -1.21606 0.00064 0.06382 0.00279 0.06667 -1.14939 D71 3.00542 0.00067 0.05615 0.00068 0.05684 3.06227 D72 -1.20395 0.00018 0.05961 -0.00263 0.05684 -1.14711 D73 0.89972 0.00053 0.05904 -0.00266 0.05634 0.95606 Item Value Threshold Converged? Maximum Force 0.002114 0.000450 NO RMS Force 0.000382 0.000300 NO Maximum Displacement 0.101602 0.001800 NO RMS Displacement 0.016375 0.001200 NO Predicted change in Energy=-1.849061D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.380904 0.098188 -0.095154 2 6 0 0.368834 -0.050360 1.409457 3 6 0 1.312952 0.660470 2.169574 4 6 0 1.246921 0.535094 3.536918 5 6 0 0.297292 -0.263170 4.155767 6 6 0 -0.632290 -0.974633 3.432108 7 6 0 -0.581243 -0.850035 2.038002 8 1 0 -1.294210 -1.387485 1.427012 9 1 0 -1.366814 -1.602454 3.919297 10 8 0 0.489275 -0.238610 5.517349 11 6 0 1.445538 0.804099 5.742121 12 8 0 2.073234 1.090923 4.487606 13 1 0 2.195575 0.460419 6.452790 14 1 0 0.926791 1.700250 6.102500 15 1 0 2.060783 1.286586 1.698914 16 8 0 -0.689791 0.942094 -0.530964 17 6 0 -1.269058 0.389949 -1.721591 18 6 0 -0.328061 -0.739696 -2.119531 19 7 0 0.186352 -1.153896 -0.820426 20 6 0 1.359006 -2.010154 -0.874605 21 1 0 1.724980 -2.206659 0.133815 22 1 0 1.097149 -2.965615 -1.332231 23 1 0 2.180430 -1.561144 -1.458461 24 1 0 -0.836833 -1.564588 -2.622444 25 1 0 0.474245 -0.370130 -2.782369 26 1 0 -2.271982 0.018497 -1.491558 27 1 0 -1.343654 1.173281 -2.478595 28 1 0 1.332230 0.580053 -0.394320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511974 0.000000 3 C 2.512741 1.405139 0.000000 4 C 3.759365 2.374844 1.374667 0.000000 5 C 4.267072 2.755472 2.414464 1.386360 0.000000 6 C 3.823492 2.438780 2.837520 2.412819 1.376221 7 C 2.524918 1.391832 2.426296 2.739985 2.366678 8 H 2.707438 2.133993 3.397471 3.821696 3.353068 9 H 4.697075 3.423560 3.919630 3.398078 2.149150 10 O 5.623643 4.113966 3.562918 2.257155 1.375269 11 C 5.975411 4.545478 3.577891 2.230411 2.230258 12 O 4.985097 3.698988 2.477215 1.376788 2.257799 13 H 6.804397 5.388236 4.377783 3.067218 3.066492 14 H 6.424602 5.039901 4.086340 2.835892 2.835676 15 H 2.730012 2.175754 1.082956 2.146013 3.398201 16 O 1.431256 2.422991 3.373899 4.523734 4.938870 17 C 2.335122 3.560902 4.677726 5.831221 6.117463 18 C 2.302777 3.662595 4.801021 6.008417 6.324358 19 N 1.459995 2.494688 3.674404 4.792070 5.056500 20 C 2.451394 3.168308 4.049862 5.094349 5.429902 21 H 2.677926 2.848863 3.540411 4.396232 4.689513 22 H 3.380866 4.067678 5.045563 5.998834 6.169368 23 H 2.801835 3.713395 4.341742 5.497223 6.062219 24 H 3.261119 4.472442 5.704024 6.832894 6.994574 25 H 2.729315 4.205326 5.127115 6.430385 6.941216 26 H 2.999016 3.923587 5.164084 6.159150 6.210699 27 H 3.132206 4.421183 5.378290 6.580635 6.983613 28 H 1.107572 2.139898 2.565227 3.932420 4.741878 6 7 8 9 10 6 C 0.000000 7 C 1.400594 0.000000 8 H 2.151510 1.081888 0.000000 9 H 1.082145 2.173137 2.502592 0.000000 10 O 2.479489 3.691301 4.607775 2.803374 0.000000 11 C 3.580142 4.534810 5.561423 4.125955 1.432551 12 O 3.563770 4.100503 5.181643 4.405812 2.310185 13 H 4.379579 5.377580 6.391541 4.833699 2.067644 14 H 4.088609 5.029738 6.027200 4.575462 2.071955 15 H 3.920423 3.414738 4.298903 5.002507 4.401852 16 O 4.402623 3.134182 3.102568 5.170871 6.274260 17 C 5.369187 4.018107 3.615744 5.983213 7.475899 18 C 5.564930 4.166696 3.732431 6.187956 7.696821 19 N 4.334323 2.975255 2.701408 5.007843 6.410686 20 C 4.856474 3.686966 3.567171 5.529720 6.689684 21 H 4.237139 3.284055 3.385101 4.924847 5.863669 22 H 5.445539 4.318697 3.977753 5.958848 7.397487 23 H 5.672130 4.511958 4.519871 6.442431 7.298700 24 H 6.086665 4.721828 4.079050 6.563283 8.353023 25 H 6.341102 4.957857 4.677749 7.058360 8.300774 26 H 5.283691 4.008833 3.383914 5.720504 7.537600 27 H 6.328980 5.007467 4.670518 6.974114 8.323952 28 H 4.573613 3.409211 3.753217 5.536737 6.027321 11 12 13 14 15 11 C 0.000000 12 O 1.431809 0.000000 13 H 1.088908 2.067474 0.000000 14 H 1.096384 2.072075 1.808230 0.000000 15 H 4.118111 2.795575 4.827013 4.566029 0.000000 16 O 6.627991 5.730838 7.571669 6.869569 3.557624 17 C 7.952833 7.086354 8.878578 8.231345 4.857124 18 C 8.205762 7.264409 9.016302 8.667744 4.938918 19 N 6.963211 6.064218 7.716388 7.524712 3.976999 20 C 7.190867 6.235392 7.777808 7.914158 4.240754 21 H 6.371487 5.472734 6.874897 7.178178 3.842533 22 H 8.023626 7.160918 8.576176 8.779211 5.310146 23 H 7.614645 6.511579 8.165466 8.329251 4.253575 24 H 8.988094 8.128532 9.780389 9.481254 5.932917 25 H 8.659628 7.585775 9.430851 9.134121 5.034254 26 H 8.170877 7.468695 9.125077 8.410122 5.528111 27 H 8.688847 7.759501 9.633481 8.892008 5.390233 28 H 6.141575 4.964199 6.902361 6.605141 2.326286 16 17 18 19 20 16 O 0.000000 17 C 1.434576 0.000000 18 C 2.341540 1.523132 0.000000 19 N 2.290107 2.305163 1.457346 0.000000 20 C 3.609906 3.658497 2.451550 1.453007 0.000000 21 H 4.023393 4.375976 3.382976 2.094340 1.090625 22 H 4.370969 4.124361 2.757858 2.091368 1.091282 23 H 3.919772 3.971772 2.721087 2.132905 1.103284 24 H 3.267929 2.195124 1.091887 2.112545 2.841686 25 H 2.854073 2.177631 1.104368 2.132228 2.666842 26 H 2.068599 1.093959 2.178999 2.805055 4.204774 27 H 2.067426 1.091893 2.195413 3.241327 4.473412 28 H 2.058716 2.926515 2.733981 2.121599 2.634495 21 22 23 24 25 21 H 0.000000 22 H 1.766204 0.000000 23 H 1.777490 1.778193 0.000000 24 H 3.817343 2.714372 3.233998 0.000000 25 H 3.666240 3.037673 2.466235 1.780796 0.000000 26 H 4.854777 4.503483 4.724440 2.417584 3.059246 27 H 5.259772 4.939852 4.575688 2.788098 2.403987 28 H 2.863380 3.675147 2.537038 3.777414 2.709569 26 27 28 26 H 0.000000 27 H 1.780326 0.000000 28 H 3.809149 3.443324 0.000000 Stoichiometry C11H13NO3 Framework group C1[X(C11H13NO3)] Deg. of freedom 78 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 -1.683174 0.527635 0.208503 2 6 0 -0.242346 0.087323 0.081199 3 6 0 0.772668 1.056385 0.152503 4 6 0 2.072770 0.616558 0.075067 5 6 0 2.385829 -0.725604 -0.075235 6 6 0 1.408970 -1.691689 -0.155281 7 6 0 0.079868 -1.258219 -0.070101 8 1 0 -0.722675 -1.981734 -0.124255 9 1 0 1.658015 -2.737343 -0.280267 10 8 0 3.749824 -0.874327 -0.168858 11 6 0 4.290921 0.406300 0.176700 12 8 0 3.229801 1.362747 0.080196 13 1 0 5.079931 0.667708 -0.526756 14 1 0 4.661388 0.376998 1.208181 15 1 0 0.542019 2.108099 0.268656 16 8 0 -2.199699 0.207354 1.504310 17 6 0 -3.542149 -0.279806 1.368263 18 6 0 -3.899297 -0.022416 -0.089861 19 7 0 -2.592743 -0.127714 -0.726796 20 6 0 -2.534736 0.383403 -2.085702 21 1 0 -1.510248 0.341081 -2.457315 22 1 0 -3.157402 -0.231345 -2.737827 23 1 0 -2.884961 1.427174 -2.157257 24 1 0 -4.595939 -0.758011 -0.497056 25 1 0 -4.340586 0.981960 -0.216830 26 1 0 -3.560419 -1.347346 1.606535 27 1 0 -4.187993 0.253240 2.068960 28 1 0 -1.727288 1.628104 0.091295 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6763253 0.3023125 0.3008665 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 513 symmetry adapted cartesian basis functions of A symmetry. There are 483 symmetry adapted basis functions of A symmetry. 483 basis functions, 734 primitive gaussians, 513 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1003.5043995273 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 483 RedAO= T EigKep= 2.16D-06 NBF= 483 NBsUse= 481 1.00D-06 EigRej= 9.89D-07 NBFU= 481 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385381/Gau-570390.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999678 -0.025391 0.000160 0.000169 Ang= -2.91 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) = -707.583277249 A.U. after 10 cycles NFock= 10 Conv=0.46D-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 0.000515795 0.000463968 -0.000175587 2 6 0.001396512 0.000613535 -0.000360049 3 6 -0.000358462 -0.000250241 -0.000327495 4 6 -0.000469849 -0.000302018 0.000722022 5 6 0.000852356 0.000691727 -0.000073125 6 6 -0.000501364 -0.000288915 -0.000904220 7 6 -0.000542784 -0.000309949 0.000553885 8 1 0.000102353 -0.000167510 -0.000022599 9 1 0.000034986 0.000067951 0.000088563 10 8 -0.000140703 -0.000172930 -0.000056737 11 6 0.000091945 0.000073014 0.000006795 12 8 0.000101467 0.000035109 0.000062878 13 1 -0.000001900 0.000012202 -0.000000118 14 1 -0.000023647 -0.000007695 0.000001565 15 1 -0.000000115 -0.000110653 -0.000234097 16 8 -0.000104361 -0.000400104 0.000214713 17 6 -0.000132907 0.000011949 -0.000208192 18 6 -0.000088673 -0.000124444 -0.000108101 19 7 -0.000475873 -0.000996528 0.000929233 20 6 0.000014808 0.001006549 -0.000217232 21 1 -0.000764620 -0.000138848 0.000238171 22 1 -0.000163137 0.000085153 -0.000165618 23 1 0.000438614 0.000159562 -0.000023320 24 1 0.000068459 0.000043242 -0.000093136 25 1 0.000012029 0.000036465 0.000096566 26 1 -0.000005770 0.000005366 0.000013330 27 1 0.000044431 -0.000086854 -0.000027031 28 1 0.000100410 0.000050898 0.000068935 ------------------------------------------------------------------- Cartesian Forces: Max 0.001396512 RMS 0.000375028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001031243 RMS 0.000220724 Search for a local minimum. Step number 12 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 11 12 DE= -1.93D-04 DEPred=-1.85D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.56D-01 DXNew= 5.0454D+00 4.6710D-01 Trust test= 1.04D+00 RLast= 1.56D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00220 0.00429 0.00664 0.01256 0.01505 Eigenvalues --- 0.01629 0.02089 0.02122 0.02179 0.02219 Eigenvalues --- 0.02224 0.02257 0.02308 0.02341 0.02791 Eigenvalues --- 0.03900 0.04552 0.05580 0.05898 0.06087 Eigenvalues --- 0.06282 0.07585 0.07672 0.08110 0.08186 Eigenvalues --- 0.08793 0.08838 0.10017 0.11138 0.11690 Eigenvalues --- 0.11709 0.11921 0.14319 0.15850 0.15963 Eigenvalues --- 0.16004 0.16035 0.16207 0.17482 0.17733 Eigenvalues --- 0.21996 0.22465 0.23622 0.23688 0.24444 Eigenvalues --- 0.24569 0.24823 0.26095 0.26877 0.31982 Eigenvalues --- 0.33796 0.34093 0.34385 0.34436 0.34497 Eigenvalues --- 0.34658 0.34779 0.34853 0.34919 0.34974 Eigenvalues --- 0.35238 0.35664 0.35751 0.35949 0.37116 Eigenvalues --- 0.37352 0.38321 0.39309 0.40439 0.42192 Eigenvalues --- 0.42317 0.44875 0.46810 0.47070 0.48124 Eigenvalues --- 0.48794 0.49595 0.49740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 RFO step: Lambda=-1.75333112D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.08900 -1.40351 0.13726 -0.01100 0.16784 RFO-DIIS coefs: -0.10285 0.12327 Iteration 1 RMS(Cart)= 0.00999293 RMS(Int)= 0.00015490 Iteration 2 RMS(Cart)= 0.00015418 RMS(Int)= 0.00005000 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85722 -0.00053 -0.00114 0.00030 -0.00084 2.85638 R2 2.70468 -0.00003 -0.00090 0.00053 -0.00038 2.70431 R3 2.75899 -0.00018 0.00002 0.00051 0.00047 2.75946 R4 2.09301 0.00009 0.00038 -0.00000 0.00038 2.09338 R5 2.65533 -0.00053 -0.00117 -0.00005 -0.00121 2.65412 R6 2.63018 0.00049 0.00078 0.00055 0.00133 2.63152 R7 2.59774 0.00043 0.00056 0.00024 0.00079 2.59854 R8 2.04649 0.00004 0.00018 -0.00013 0.00005 2.04654 R9 2.61984 -0.00051 -0.00059 -0.00061 -0.00121 2.61863 R10 2.60175 0.00011 0.00018 0.00003 0.00021 2.60197 R11 2.60068 0.00060 0.00075 0.00035 0.00110 2.60178 R12 2.59888 -0.00004 -0.00021 0.00018 -0.00003 2.59885 R13 2.64674 -0.00059 -0.00066 -0.00043 -0.00109 2.64565 R14 2.04496 -0.00002 -0.00006 -0.00000 -0.00007 2.04489 R15 2.04447 0.00003 0.00001 -0.00008 -0.00007 2.04440 R16 2.70713 0.00009 0.00010 0.00014 0.00025 2.70738 R17 2.70573 -0.00002 -0.00008 0.00010 0.00003 2.70576 R18 2.05774 -0.00001 -0.00002 -0.00001 -0.00003 2.05771 R19 2.07187 0.00001 0.00002 0.00002 0.00004 2.07191 R20 2.71096 0.00021 -0.00002 0.00043 0.00046 2.71142 R21 2.87830 -0.00013 0.00051 -0.00054 0.00001 2.87831 R22 2.06728 0.00001 0.00010 -0.00016 -0.00006 2.06723 R23 2.06338 -0.00005 -0.00027 0.00014 -0.00013 2.06325 R24 2.75398 0.00008 -0.00260 0.00353 0.00089 2.75488 R25 2.06337 -0.00002 0.00026 -0.00039 -0.00012 2.06324 R26 2.08695 -0.00004 0.00039 -0.00043 -0.00003 2.08692 R27 2.74579 -0.00103 -0.00246 0.00136 -0.00110 2.74469 R28 2.06098 -0.00001 -0.00053 0.00069 0.00016 2.06115 R29 2.06222 0.00003 -0.00023 0.00017 -0.00006 2.06217 R30 2.08491 0.00040 0.00171 -0.00102 0.00069 2.08559 A1 1.93368 0.00025 0.00174 -0.00138 0.00031 1.93399 A2 1.99218 -0.00026 -0.00190 0.00186 -0.00005 1.99213 A3 1.89483 -0.00011 -0.00081 0.00105 0.00027 1.89510 A4 1.82835 -0.00022 -0.00099 0.00036 -0.00056 1.82778 A5 1.87945 0.00014 -0.00023 0.00156 0.00132 1.88077 A6 1.93198 0.00023 0.00230 -0.00350 -0.00122 1.93076 A7 2.07517 0.00036 0.00167 -0.00077 0.00092 2.07609 A8 2.10749 -0.00051 -0.00200 0.00085 -0.00113 2.10635 A9 2.10019 0.00014 0.00021 -0.00005 0.00018 2.10037 A10 2.04841 0.00002 -0.00002 0.00025 0.00024 2.04865 A11 2.11923 -0.00025 -0.00091 -0.00043 -0.00132 2.11791 A12 2.11553 0.00023 0.00089 0.00018 0.00108 2.11661 A13 2.12872 -0.00016 -0.00014 -0.00026 -0.00040 2.12832 A14 2.24105 0.00006 -0.00005 0.00024 0.00021 2.24126 A15 1.91275 0.00010 0.00017 0.00001 0.00018 1.91294 A16 2.12425 0.00013 0.00024 0.00011 0.00036 2.12461 A17 1.91350 0.00008 0.00006 0.00021 0.00027 1.91377 A18 2.24480 -0.00021 -0.00032 -0.00033 -0.00063 2.24417 A19 2.04068 -0.00002 -0.00030 0.00031 0.00000 2.04069 A20 2.11961 -0.00010 -0.00000 -0.00083 -0.00083 2.11878 A21 2.12289 0.00012 0.00030 0.00052 0.00083 2.12372 A22 2.12409 -0.00012 -0.00002 -0.00036 -0.00038 2.12371 A23 2.07171 0.00006 0.00052 -0.00057 -0.00005 2.07166 A24 2.08738 0.00006 -0.00051 0.00094 0.00043 2.08781 A25 1.83540 -0.00004 -0.00011 -0.00019 -0.00030 1.83510 A26 1.87651 -0.00006 -0.00005 -0.00012 -0.00016 1.87635 A27 1.90971 0.00003 0.00014 -0.00002 0.00012 1.90983 A28 1.90782 -0.00001 -0.00012 -0.00007 -0.00019 1.90762 A29 1.91038 0.00001 -0.00005 0.00012 0.00007 1.91045 A30 1.90888 0.00003 0.00006 0.00005 0.00012 1.90900 A31 1.94911 0.00000 0.00001 0.00003 0.00004 1.94915 A32 1.83488 -0.00008 -0.00029 0.00000 -0.00029 1.83459 A33 1.90482 0.00014 -0.00088 0.00002 -0.00052 1.90430 A34 1.82640 -0.00014 -0.00113 0.00017 -0.00066 1.82573 A35 1.90324 0.00007 0.00081 -0.00114 -0.00044 1.90280 A36 1.90378 0.00006 -0.00079 0.00148 0.00060 1.90439 A37 1.94927 0.00001 -0.00018 -0.00020 -0.00044 1.94883 A38 1.97485 -0.00001 0.00106 -0.00063 0.00036 1.97520 A39 1.90365 0.00001 0.00018 0.00033 0.00054 1.90419 A40 1.76804 -0.00006 -0.00113 0.00055 -0.00041 1.76763 A41 1.97444 0.00004 -0.00088 0.00160 0.00065 1.97509 A42 1.93633 -0.00000 0.00156 -0.00200 -0.00042 1.93591 A43 1.93942 0.00005 0.00144 -0.00094 0.00045 1.93987 A44 1.95379 -0.00001 -0.00055 0.00028 -0.00029 1.95350 A45 1.89112 -0.00002 -0.00051 0.00048 0.00000 1.89113 A46 1.81947 0.00011 -0.00120 -0.00171 -0.00274 1.81673 A47 2.00024 -0.00060 -0.00277 -0.00113 -0.00387 1.99636 A48 2.00327 0.00024 -0.00332 0.00144 -0.00176 2.00151 A49 1.92039 -0.00087 -0.00460 0.00301 -0.00156 1.91883 A50 1.91552 -0.00026 -0.00190 0.00009 -0.00178 1.91374 A51 1.96143 0.00048 0.00256 -0.00163 0.00093 1.96236 A52 1.88652 0.00022 0.00151 -0.00171 -0.00015 1.88638 A53 1.88894 0.00037 0.00167 0.00026 0.00193 1.89086 A54 1.88921 0.00008 0.00075 -0.00009 0.00067 1.88988 D1 -1.81455 -0.00015 -0.00323 -0.00096 -0.00415 -1.81870 D2 1.29878 -0.00018 -0.00534 0.00008 -0.00523 1.29355 D3 2.40994 0.00012 -0.00192 -0.00168 -0.00362 2.40633 D4 -0.75991 0.00009 -0.00402 -0.00064 -0.00470 -0.76460 D5 0.24588 0.00009 -0.00298 0.00077 -0.00219 0.24369 D6 -2.92397 0.00007 -0.00508 0.00182 -0.00327 -2.92724 D7 -2.42934 0.00012 -0.00131 -0.00506 -0.00635 -2.43569 D8 -0.27325 -0.00019 -0.00324 -0.00337 -0.00659 -0.27983 D9 1.78406 0.00003 -0.00120 -0.00649 -0.00765 1.77641 D10 2.73262 0.00024 0.00573 0.00136 0.00713 2.73975 D11 -1.34636 0.00024 -0.00081 0.00116 0.00034 -1.34602 D12 0.61459 0.00023 0.00535 0.00175 0.00716 0.62175 D13 2.81879 0.00023 -0.00118 0.00155 0.00036 2.81916 D14 -1.40658 0.00008 0.00508 0.00139 0.00650 -1.40009 D15 0.79762 0.00008 -0.00146 0.00120 -0.00030 0.79732 D16 3.10686 -0.00007 -0.00020 -0.00139 -0.00161 3.10525 D17 -0.02972 -0.00009 -0.00022 -0.00114 -0.00140 -0.03111 D18 -0.00660 -0.00004 0.00193 -0.00245 -0.00051 -0.00711 D19 3.14001 -0.00005 0.00191 -0.00220 -0.00030 3.13971 D20 -3.11246 0.00007 0.00060 0.00112 0.00168 -3.11078 D21 0.03104 0.00012 0.00381 -0.00199 0.00180 0.03284 D22 0.00047 0.00005 -0.00157 0.00217 0.00060 0.00107 D23 -3.13922 0.00009 0.00164 -0.00094 0.00071 -3.13850 D24 0.00638 0.00001 -0.00107 0.00134 0.00027 0.00665 D25 3.10456 -0.00001 -0.00105 0.00117 0.00014 3.10469 D26 -3.14022 0.00002 -0.00100 0.00109 0.00005 -3.14017 D27 -0.04205 0.00001 -0.00098 0.00092 -0.00008 -0.04212 D28 0.00013 0.00000 -0.00024 0.00013 -0.00011 0.00002 D29 3.10652 -0.00002 -0.00002 -0.00016 -0.00018 3.10634 D30 -3.10535 0.00002 -0.00026 0.00027 -0.00000 -3.10535 D31 0.00104 -0.00001 -0.00004 -0.00003 -0.00007 0.00097 D32 2.99782 0.00001 -0.00034 0.00002 -0.00034 2.99748 D33 -0.18287 -0.00001 -0.00033 -0.00014 -0.00047 -0.18333 D34 -0.00628 0.00001 0.00066 -0.00050 0.00017 -0.00611 D35 3.13323 -0.00001 0.00056 0.00008 0.00064 3.13387 D36 -3.10544 0.00003 0.00037 -0.00015 0.00023 -3.10521 D37 0.03407 0.00001 0.00028 0.00042 0.00070 0.03477 D38 0.18118 0.00001 0.00039 0.00018 0.00057 0.18175 D39 -2.99873 -0.00000 0.00066 -0.00014 0.00052 -2.99822 D40 0.00595 -0.00003 0.00024 -0.00065 -0.00042 0.00553 D41 -3.13756 -0.00008 -0.00301 0.00248 -0.00053 -3.13810 D42 -3.13356 -0.00001 0.00034 -0.00123 -0.00089 -3.13444 D43 0.00612 -0.00006 -0.00291 0.00191 -0.00100 0.00511 D44 -0.29234 -0.00000 -0.00060 -0.00021 -0.00081 -0.29316 D45 -2.36563 -0.00000 -0.00060 -0.00028 -0.00087 -2.36650 D46 1.77811 -0.00001 -0.00062 -0.00025 -0.00087 1.77724 D47 0.29283 -0.00001 0.00053 0.00023 0.00076 0.29359 D48 2.36568 -0.00000 0.00065 0.00020 0.00085 2.36654 D49 -1.77694 0.00002 0.00067 0.00035 0.00102 -1.77592 D50 -0.15696 0.00008 0.00049 0.00255 0.00304 -0.15392 D51 1.93082 0.00005 0.00006 0.00184 0.00194 1.93276 D52 -2.27501 0.00014 0.00029 0.00244 0.00268 -2.27233 D53 0.52175 0.00001 0.00293 -0.00119 0.00170 0.52345 D54 2.59882 0.00005 0.00352 -0.00124 0.00229 2.60111 D55 -1.55488 0.00006 0.00342 -0.00094 0.00245 -1.55243 D56 -1.53484 0.00000 0.00273 0.00017 0.00284 -1.53200 D57 0.54223 0.00004 0.00332 0.00013 0.00343 0.54566 D58 2.67171 0.00005 0.00321 0.00042 0.00359 2.67530 D59 2.59225 -0.00001 0.00183 0.00037 0.00220 2.59445 D60 -1.61387 0.00003 0.00242 0.00032 0.00279 -1.61108 D61 0.51562 0.00004 0.00231 0.00062 0.00295 0.51857 D62 -0.69213 -0.00026 -0.00488 -0.00029 -0.00522 -0.69736 D63 -2.89443 0.00027 0.00146 0.00151 0.00292 -2.89151 D64 -2.79414 -0.00030 -0.00389 -0.00204 -0.00595 -2.80009 D65 1.28675 0.00023 0.00246 -0.00023 0.00219 1.28894 D66 1.37192 -0.00030 -0.00388 -0.00219 -0.00607 1.36585 D67 -0.83037 0.00022 0.00246 -0.00039 0.00207 -0.82831 D68 0.95682 0.00057 0.03438 0.00187 0.03633 0.99314 D69 3.03062 0.00015 0.03241 0.00167 0.03411 3.06473 D70 -1.14939 0.00038 0.03375 0.00054 0.03434 -1.11505 D71 3.06227 0.00043 0.02834 -0.00022 0.02809 3.09036 D72 -1.14711 0.00001 0.02637 -0.00043 0.02587 -1.12124 D73 0.95606 0.00024 0.02770 -0.00155 0.02610 0.98217 Item Value Threshold Converged? Maximum Force 0.001031 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.059628 0.001800 NO RMS Displacement 0.009996 0.001200 NO Predicted change in Energy=-5.997676D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.376393 0.096212 -0.094674 2 6 0 0.367612 -0.051525 1.409593 3 6 0 1.313869 0.657156 2.167868 4 6 0 1.248882 0.533479 3.535838 5 6 0 0.298157 -0.261518 4.155772 6 6 0 -0.634338 -0.971719 3.433517 7 6 0 -0.584309 -0.848930 2.039794 8 1 0 -1.298709 -1.385441 1.429721 9 1 0 -1.369930 -1.596487 3.922934 10 8 0 0.490989 -0.236620 5.517213 11 6 0 1.449572 0.804462 5.740465 12 8 0 2.077498 1.088181 4.485341 13 1 0 2.199040 0.460270 6.451460 14 1 0 0.932577 1.702102 6.099722 15 1 0 2.062382 1.280589 1.694674 16 8 0 -0.696843 0.937209 -0.529200 17 6 0 -1.270954 0.386773 -1.723404 18 6 0 -0.325718 -0.739786 -2.120069 19 7 0 0.182614 -1.156852 -0.818959 20 6 0 1.359000 -2.007079 -0.871641 21 1 0 1.702938 -2.229296 0.139288 22 1 0 1.108274 -2.950630 -1.359164 23 1 0 2.191095 -1.540887 -1.426907 24 1 0 -0.829540 -1.564078 -2.628774 25 1 0 0.479523 -0.365993 -2.776922 26 1 0 -2.273404 0.011873 -1.497070 27 1 0 -1.345091 1.171442 -2.478970 28 1 0 1.326974 0.578368 -0.396465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511530 0.000000 3 C 2.512492 1.404497 0.000000 4 C 3.759395 2.374823 1.375086 0.000000 5 C 4.266191 2.755072 2.414001 1.385719 0.000000 6 C 3.822327 2.438632 2.837360 2.413008 1.376802 7 C 2.524321 1.392538 2.426475 2.740400 2.366677 8 H 2.706482 2.134564 3.397444 3.822068 3.353287 9 H 4.696387 3.423864 3.919432 3.397761 2.149156 10 O 5.622916 4.113639 3.562876 2.256834 1.375255 11 C 5.975130 4.545306 3.578207 2.230267 2.230095 12 O 4.985409 3.699037 2.477821 1.376901 2.257512 13 H 6.804885 5.388552 4.378522 3.067412 3.066679 14 H 6.423298 5.039018 4.086168 2.835354 2.835002 15 H 2.728933 2.174408 1.082983 2.147054 3.398174 16 O 1.431057 2.422721 3.375732 4.524751 4.937199 17 C 2.334725 3.562678 4.679361 5.833586 6.119404 18 C 2.300887 3.662366 4.798551 6.007483 6.324883 19 N 1.460243 2.494477 3.673078 4.791493 5.055979 20 C 2.448066 3.164028 4.042128 5.088461 5.426533 21 H 2.687462 2.852974 3.549383 4.401778 4.688039 22 H 3.379028 4.076690 5.049588 6.009977 6.188871 23 H 2.783538 3.686329 4.303873 5.460732 6.032106 24 H 3.260752 4.475422 5.704021 6.835351 6.999888 25 H 2.723733 4.199800 5.117998 6.422764 6.935853 26 H 2.999209 3.927808 5.168819 6.165123 6.216293 27 H 3.131214 4.421530 5.378445 6.581308 6.983799 28 H 1.107771 2.139857 2.565577 3.933335 4.742019 6 7 8 9 10 6 C 0.000000 7 C 1.400016 0.000000 8 H 2.151222 1.081850 0.000000 9 H 1.082110 2.173076 2.503143 0.000000 10 O 2.479620 3.691020 4.607645 2.802496 0.000000 11 C 3.580434 4.534903 5.561586 4.125236 1.432682 12 O 3.564208 4.101015 5.182123 4.405510 2.310167 13 H 4.380251 5.378089 6.392086 4.833347 2.067828 14 H 4.088177 5.029088 6.026646 4.573908 2.071946 15 H 3.920302 3.414519 4.298239 5.002348 4.402613 16 O 4.398982 3.130924 3.097470 5.166639 6.272792 17 C 5.370719 4.019964 3.617142 5.985337 7.477941 18 C 5.566988 4.169322 3.736923 6.192108 7.697289 19 N 4.334194 2.975812 2.702431 5.008915 6.410070 20 C 4.855899 3.687034 3.570171 5.532052 6.686212 21 H 4.230403 3.278542 3.374492 4.915176 5.861882 22 H 5.470153 4.339919 4.002657 5.989638 7.418318 23 H 5.650729 4.494406 4.512562 6.426880 7.267205 24 H 6.094290 4.729387 4.089427 6.574037 8.358412 25 H 6.338544 4.956382 4.679447 7.058517 8.295151 26 H 5.288165 4.012909 3.386536 5.725342 7.543460 27 H 6.328967 5.007986 4.670939 6.974700 8.324228 28 H 4.573651 3.409626 3.753094 5.537193 6.027825 11 12 13 14 15 11 C 0.000000 12 O 1.431825 0.000000 13 H 1.088892 2.067527 0.000000 14 H 1.096406 2.072189 1.808258 0.000000 15 H 4.119546 2.797333 4.828935 4.567119 0.000000 16 O 6.628229 5.732834 7.572531 6.868964 3.560456 17 C 7.955192 7.088909 8.881142 8.233283 4.857294 18 C 8.205142 7.262807 9.015856 8.666665 4.933276 19 N 6.962614 6.063528 7.716221 7.523577 3.974042 20 C 7.185605 6.228494 7.773114 7.908209 4.229597 21 H 6.375036 5.480341 6.879201 7.181652 3.855869 22 H 8.038777 7.170051 8.592430 8.792824 5.304665 23 H 7.577714 6.471444 8.128553 8.291621 4.209699 24 H 8.991580 8.129944 9.783708 9.484705 5.928537 25 H 8.651985 7.576847 9.423507 9.125627 5.021140 26 H 8.177449 7.475162 9.131427 8.417033 5.531358 27 H 8.689300 7.760328 9.634274 8.891756 5.389073 28 H 6.142318 4.965404 6.904240 6.604451 2.325254 16 17 18 19 20 16 O 0.000000 17 C 1.434821 0.000000 18 C 2.341135 1.523138 0.000000 19 N 2.289650 2.305138 1.457818 0.000000 20 C 3.607297 3.656868 2.450077 1.452427 0.000000 21 H 4.028968 4.376925 3.382126 2.092787 1.090711 22 H 4.366071 4.114809 2.742834 2.089570 1.091251 23 H 3.909862 3.973609 2.730674 2.133325 1.103647 24 H 3.268373 2.195532 1.091822 2.113225 2.841386 25 H 2.852092 2.177321 1.104350 2.132423 2.663970 26 H 2.068470 1.093930 2.178670 2.803173 4.202582 27 H 2.068018 1.091825 2.195615 3.241987 4.471981 28 H 2.059665 2.923476 2.727587 2.121097 2.628946 21 22 23 24 25 21 H 0.000000 22 H 1.766155 0.000000 23 H 1.779092 1.778894 0.000000 24 H 3.810266 2.699918 3.251039 0.000000 25 H 3.670548 3.014251 2.476367 1.780730 0.000000 26 H 4.848898 4.497910 4.727340 2.418496 3.059315 27 H 5.264103 4.925895 4.579103 2.787706 2.404516 28 H 2.882943 3.664484 2.509932 3.771450 2.697511 26 27 28 26 H 0.000000 27 H 1.780588 0.000000 28 H 3.807227 3.439259 0.000000 Stoichiometry C11H13NO3 Framework group C1[X(C11H13NO3)] Deg. of freedom 78 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 -1.683429 0.481548 0.295010 2 6 0 -0.242451 0.071491 0.094613 3 6 0 0.771528 1.015212 0.326669 4 6 0 2.072394 0.595387 0.177144 5 6 0 2.385875 -0.702058 -0.195125 6 6 0 1.409360 -1.642321 -0.435762 7 6 0 0.080459 -1.230304 -0.279845 8 1 0 -0.721814 -1.934714 -0.454668 9 1 0 1.660106 -2.652119 -0.733075 10 8 0 3.749870 -0.832816 -0.312358 11 6 0 4.290473 0.372086 0.243104 12 8 0 3.229070 1.330969 0.307058 13 1 0 5.080027 0.747640 -0.405933 14 1 0 4.660033 0.170433 1.255462 15 1 0 0.538864 2.032333 0.616816 16 8 0 -2.200218 -0.057129 1.515944 17 6 0 -3.545211 -0.507107 1.298638 18 6 0 -3.899246 -0.001258 -0.093743 19 7 0 -2.592163 -0.004971 -0.739307 20 6 0 -2.530391 0.734430 -1.987912 21 1 0 -1.511049 0.724860 -2.375858 22 1 0 -3.178595 0.260999 -2.727186 23 1 0 -2.847745 1.785026 -1.871415 24 1 0 -4.600851 -0.650662 -0.621095 25 1 0 -4.332865 1.013290 -0.046248 26 1 0 -3.568245 -1.599622 1.349265 27 1 0 -4.189256 -0.099536 2.080415 28 1 0 -1.729418 1.586035 0.366778 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6776494 0.3023245 0.3009601 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 513 symmetry adapted cartesian basis functions of A symmetry. There are 483 symmetry adapted basis functions of A symmetry. 483 basis functions, 734 primitive gaussians, 513 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1003.6186013015 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 483 RedAO= T EigKep= 2.16D-06 NBF= 483 NBsUse= 481 1.00D-06 EigRej= 9.96D-07 NBFU= 481 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385381/Gau-570390.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.996376 -0.085053 0.000136 0.000063 Ang= -9.76 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) = -707.583345258 A.U. after 10 cycles NFock= 10 Conv=0.27D-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 0.000315325 0.000325314 -0.000126137 2 6 0.000756720 0.000261422 -0.000219644 3 6 -0.000191965 -0.000069255 -0.000169948 4 6 -0.000185547 -0.000120639 0.000360895 5 6 0.000374697 0.000311742 -0.000056944 6 6 -0.000230619 -0.000121824 -0.000491809 7 6 -0.000275449 -0.000080706 0.000264120 8 1 0.000047035 -0.000129889 -0.000030087 9 1 0.000015864 0.000011910 0.000047186 10 8 -0.000083988 -0.000105620 -0.000005482 11 6 0.000036730 0.000042321 -0.000010464 12 8 0.000081922 0.000023876 0.000029403 13 1 -0.000002602 -0.000000297 -0.000005415 14 1 -0.000005305 -0.000004352 -0.000007741 15 1 0.000030371 -0.000066782 -0.000097600 16 8 -0.000154780 -0.000211081 0.000235962 17 6 -0.000023840 -0.000119358 -0.000099938 18 6 -0.000145259 -0.000037826 -0.000144950 19 7 -0.000247295 -0.000448866 0.000482358 20 6 0.000040708 0.000439907 -0.000072188 21 1 -0.000446962 -0.000070004 0.000099832 22 1 -0.000040318 0.000042306 -0.000115007 23 1 0.000257813 0.000029433 0.000042242 24 1 0.000041793 0.000018857 -0.000027475 25 1 0.000014396 0.000025524 0.000101728 26 1 -0.000039356 0.000059137 -0.000023697 27 1 0.000054274 -0.000048528 -0.000030189 28 1 0.000005637 0.000043275 0.000070987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000756720 RMS 0.000193703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000534218 RMS 0.000124079 Search for a local minimum. Step number 13 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 11 12 13 DE= -6.80D-05 DEPred=-6.00D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 8.05D-02 DXNew= 5.0454D+00 2.4137D-01 Trust test= 1.13D+00 RLast= 8.05D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00222 0.00422 0.00675 0.01080 0.01505 Eigenvalues --- 0.01630 0.02085 0.02122 0.02185 0.02214 Eigenvalues --- 0.02227 0.02258 0.02308 0.02341 0.02802 Eigenvalues --- 0.03900 0.04584 0.05579 0.05895 0.06086 Eigenvalues --- 0.06295 0.07586 0.07666 0.08055 0.08166 Eigenvalues --- 0.08761 0.08823 0.10018 0.11134 0.11689 Eigenvalues --- 0.11739 0.11919 0.14068 0.15687 0.15947 Eigenvalues --- 0.15986 0.16053 0.16090 0.17370 0.17900 Eigenvalues --- 0.22151 0.22443 0.23582 0.23645 0.24136 Eigenvalues --- 0.24655 0.24900 0.26097 0.26888 0.31852 Eigenvalues --- 0.33791 0.34093 0.34388 0.34431 0.34493 Eigenvalues --- 0.34651 0.34753 0.34805 0.34919 0.34977 Eigenvalues --- 0.35441 0.35659 0.35751 0.35949 0.36836 Eigenvalues --- 0.37326 0.37809 0.39301 0.40251 0.41884 Eigenvalues --- 0.42199 0.43844 0.46816 0.47005 0.48705 Eigenvalues --- 0.49159 0.49613 0.50302 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 RFO step: Lambda=-8.14539980D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.18323 0.46310 -0.86656 0.11182 -0.10425 RFO-DIIS coefs: 0.19176 -0.09693 0.11782 Iteration 1 RMS(Cart)= 0.01002569 RMS(Int)= 0.00005538 Iteration 2 RMS(Cart)= 0.00004661 RMS(Int)= 0.00004783 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85638 -0.00039 -0.00088 0.00014 -0.00073 2.85564 R2 2.70431 0.00000 -0.00140 0.00063 -0.00078 2.70353 R3 2.75946 -0.00004 0.00013 0.00054 0.00060 2.76006 R4 2.09338 0.00000 0.00042 -0.00017 0.00025 2.09364 R5 2.65412 -0.00022 -0.00119 0.00040 -0.00079 2.65333 R6 2.63152 0.00019 0.00082 0.00002 0.00084 2.63235 R7 2.59854 0.00020 0.00079 -0.00025 0.00053 2.59907 R8 2.04654 0.00003 0.00016 -0.00011 0.00005 2.04660 R9 2.61863 -0.00020 -0.00080 0.00005 -0.00075 2.61788 R10 2.60197 0.00005 0.00022 -0.00009 0.00013 2.60210 R11 2.60178 0.00029 0.00092 -0.00021 0.00071 2.60249 R12 2.59885 -0.00001 -0.00013 0.00015 0.00002 2.59887 R13 2.64565 -0.00035 -0.00084 0.00002 -0.00081 2.64483 R14 2.04489 0.00000 -0.00005 0.00005 -0.00000 2.04489 R15 2.04440 0.00005 0.00002 -0.00002 0.00000 2.04440 R16 2.70738 0.00006 0.00011 0.00008 0.00019 2.70756 R17 2.70576 -0.00001 0.00001 0.00004 0.00005 2.70581 R18 2.05771 -0.00001 -0.00000 -0.00002 -0.00002 2.05769 R19 2.07191 -0.00000 0.00001 -0.00001 0.00001 2.07191 R20 2.71142 0.00015 0.00028 0.00020 0.00055 2.71197 R21 2.87831 -0.00011 0.00066 -0.00040 0.00031 2.87862 R22 2.06723 0.00001 0.00001 -0.00007 -0.00006 2.06717 R23 2.06325 -0.00002 -0.00019 0.00013 -0.00005 2.06320 R24 2.75488 0.00007 -0.00281 0.00308 0.00023 2.75510 R25 2.06324 -0.00002 0.00034 -0.00039 -0.00004 2.06320 R26 2.08692 -0.00004 0.00054 -0.00053 0.00001 2.08693 R27 2.74469 -0.00041 -0.00173 0.00161 -0.00012 2.74457 R28 2.06115 -0.00003 -0.00035 0.00039 0.00004 2.06119 R29 2.06217 0.00002 -0.00011 0.00016 0.00005 2.06221 R30 2.08559 0.00019 0.00108 -0.00103 0.00005 2.08564 A1 1.93399 0.00017 0.00249 -0.00212 0.00035 1.93434 A2 1.99213 -0.00021 -0.00191 0.00179 -0.00011 1.99202 A3 1.89510 -0.00009 -0.00083 0.00074 -0.00007 1.89503 A4 1.82778 -0.00009 -0.00137 0.00067 -0.00066 1.82712 A5 1.88077 0.00007 -0.00009 0.00127 0.00118 1.88195 A6 1.93076 0.00017 0.00183 -0.00242 -0.00060 1.93016 A7 2.07609 0.00023 0.00222 -0.00148 0.00075 2.07684 A8 2.10635 -0.00035 -0.00246 0.00151 -0.00094 2.10541 A9 2.10037 0.00012 0.00020 0.00001 0.00022 2.10059 A10 2.04865 -0.00002 0.00001 0.00006 0.00007 2.04872 A11 2.11791 -0.00008 -0.00085 0.00029 -0.00055 2.11736 A12 2.11661 0.00011 0.00081 -0.00034 0.00048 2.11709 A13 2.12832 -0.00010 -0.00019 -0.00009 -0.00028 2.12804 A14 2.24126 0.00004 0.00002 0.00004 0.00007 2.24133 A15 1.91294 0.00007 0.00017 0.00003 0.00021 1.91314 A16 2.12461 0.00008 0.00023 0.00003 0.00026 2.12487 A17 1.91377 0.00003 0.00015 0.00003 0.00018 1.91395 A18 2.24417 -0.00011 -0.00037 -0.00008 -0.00043 2.24373 A19 2.04069 -0.00001 -0.00023 0.00024 0.00001 2.04069 A20 2.11878 -0.00005 -0.00012 -0.00045 -0.00057 2.11821 A21 2.12372 0.00006 0.00035 0.00021 0.00056 2.12428 A22 2.12371 -0.00007 -0.00003 -0.00025 -0.00029 2.12343 A23 2.07166 0.00004 0.00047 -0.00050 -0.00003 2.07163 A24 2.08781 0.00003 -0.00044 0.00076 0.00032 2.08813 A25 1.83510 -0.00003 -0.00009 -0.00014 -0.00023 1.83487 A26 1.87635 0.00000 -0.00005 0.00008 0.00003 1.87638 A27 1.90983 0.00000 0.00012 -0.00012 -0.00000 1.90982 A28 1.90762 -0.00001 -0.00014 0.00009 -0.00005 1.90757 A29 1.91045 -0.00000 0.00001 -0.00003 -0.00003 1.91042 A30 1.90900 0.00000 0.00007 -0.00006 0.00000 1.90900 A31 1.94915 0.00001 -0.00000 0.00005 0.00005 1.94919 A32 1.83459 -0.00007 -0.00023 -0.00005 -0.00028 1.83431 A33 1.90430 0.00003 -0.00053 -0.00036 -0.00060 1.90370 A34 1.82573 -0.00005 -0.00084 0.00077 0.00020 1.82593 A35 1.90280 0.00003 0.00040 -0.00081 -0.00051 1.90229 A36 1.90439 0.00002 -0.00019 0.00051 0.00025 1.90463 A37 1.94883 0.00003 -0.00044 0.00066 0.00017 1.94900 A38 1.97520 -0.00003 0.00095 -0.00114 -0.00025 1.97495 A39 1.90419 -0.00001 0.00008 0.00002 0.00013 1.90432 A40 1.76763 -0.00001 -0.00070 0.00052 -0.00004 1.76759 A41 1.97509 0.00001 -0.00133 0.00165 0.00028 1.97536 A42 1.93591 0.00001 0.00113 -0.00130 -0.00015 1.93576 A43 1.93987 0.00002 0.00165 -0.00109 0.00052 1.94039 A44 1.95350 -0.00004 0.00020 -0.00075 -0.00057 1.95294 A45 1.89113 0.00001 -0.00097 0.00088 -0.00006 1.89107 A46 1.81673 0.00002 -0.00069 -0.00127 -0.00178 1.81495 A47 1.99636 -0.00031 -0.00107 0.00017 -0.00081 1.99555 A48 2.00151 0.00020 -0.00110 0.00079 -0.00014 2.00137 A49 1.91883 -0.00053 -0.00302 0.00236 -0.00064 1.91819 A50 1.91374 -0.00009 -0.00064 0.00046 -0.00015 1.91359 A51 1.96236 0.00035 0.00131 -0.00083 0.00048 1.96285 A52 1.88638 0.00011 0.00099 -0.00141 -0.00038 1.88600 A53 1.89086 0.00017 0.00087 -0.00029 0.00059 1.89145 A54 1.88988 -0.00002 0.00046 -0.00038 0.00009 1.88996 D1 -1.81870 -0.00009 -0.01467 -0.00039 -0.01504 -1.83375 D2 1.29355 -0.00009 -0.01487 0.00110 -0.01377 1.27978 D3 2.40633 0.00005 -0.01341 -0.00095 -0.01436 2.39196 D4 -0.76460 0.00005 -0.01361 0.00054 -0.01309 -0.77769 D5 0.24369 0.00004 -0.01382 0.00037 -0.01344 0.23025 D6 -2.92724 0.00004 -0.01403 0.00186 -0.01217 -2.93941 D7 -2.43569 0.00008 -0.00437 -0.00437 -0.00871 -2.44440 D8 -0.27983 -0.00015 -0.00613 -0.00297 -0.00907 -0.28890 D9 1.77641 0.00004 -0.00475 -0.00482 -0.00954 1.76687 D10 2.73975 0.00017 0.00710 -0.00021 0.00693 2.74668 D11 -1.34602 0.00024 0.00497 -0.00004 0.00492 -1.34110 D12 0.62175 0.00015 0.00606 0.00091 0.00702 0.62876 D13 2.81916 0.00022 0.00393 0.00109 0.00501 2.82417 D14 -1.40009 0.00003 0.00605 0.00021 0.00629 -1.39380 D15 0.79732 0.00010 0.00392 0.00039 0.00428 0.80160 D16 3.10525 -0.00001 0.00187 -0.00000 0.00187 3.10712 D17 -0.03111 -0.00005 0.00244 -0.00113 0.00129 -0.02982 D18 -0.00711 -0.00001 0.00213 -0.00151 0.00062 -0.00648 D19 3.13971 -0.00004 0.00270 -0.00264 0.00004 3.13976 D20 -3.11078 0.00001 -0.00117 -0.00036 -0.00155 -3.11233 D21 0.03284 0.00006 0.00140 -0.00260 -0.00122 0.03162 D22 0.00107 0.00002 -0.00138 0.00113 -0.00025 0.00082 D23 -3.13850 0.00007 0.00119 -0.00112 0.00008 -3.13842 D24 0.00665 -0.00001 -0.00134 0.00077 -0.00056 0.00609 D25 3.10469 -0.00002 -0.00076 0.00026 -0.00048 3.10421 D26 -3.14017 0.00003 -0.00186 0.00190 0.00001 -3.14015 D27 -0.04212 0.00001 -0.00128 0.00139 0.00009 -0.04203 D28 0.00002 0.00001 -0.00028 0.00040 0.00011 0.00013 D29 3.10634 -0.00001 0.00048 -0.00024 0.00024 3.10658 D30 -3.10535 0.00002 -0.00078 0.00083 0.00005 -3.10531 D31 0.00097 0.00000 -0.00002 0.00019 0.00017 0.00114 D32 2.99748 0.00001 -0.00057 0.00022 -0.00036 2.99713 D33 -0.18333 -0.00001 -0.00005 -0.00024 -0.00030 -0.18363 D34 -0.00611 0.00000 0.00108 -0.00081 0.00028 -0.00584 D35 3.13387 -0.00002 0.00095 -0.00057 0.00037 3.13424 D36 -3.10521 0.00002 0.00015 -0.00005 0.00011 -3.10511 D37 0.03477 -0.00000 0.00001 0.00019 0.00020 0.03497 D38 0.18175 0.00000 0.00008 -0.00006 0.00002 0.18177 D39 -2.99822 -0.00001 0.00094 -0.00075 0.00018 -2.99804 D40 0.00553 -0.00002 -0.00025 0.00005 -0.00020 0.00533 D41 -3.13810 -0.00007 -0.00285 0.00231 -0.00054 -3.13864 D42 -3.13444 0.00001 -0.00011 -0.00019 -0.00030 -3.13474 D43 0.00511 -0.00004 -0.00271 0.00208 -0.00064 0.00447 D44 -0.29316 -0.00001 -0.00011 -0.00010 -0.00020 -0.29336 D45 -2.36650 -0.00000 -0.00015 -0.00003 -0.00019 -2.36669 D46 1.77724 -0.00001 -0.00013 -0.00008 -0.00021 1.77703 D47 0.29359 0.00000 0.00007 0.00023 0.00029 0.29388 D48 2.36654 -0.00000 0.00018 0.00011 0.00029 2.36683 D49 -1.77592 0.00001 0.00023 0.00010 0.00033 -1.77559 D50 -0.15392 0.00008 0.00448 0.00288 0.00734 -0.14658 D51 1.93276 0.00011 0.00370 0.00367 0.00740 1.94015 D52 -2.27233 0.00013 0.00393 0.00352 0.00740 -2.26493 D53 0.52345 0.00000 -0.00054 -0.00207 -0.00266 0.52080 D54 2.60111 0.00003 0.00035 -0.00228 -0.00193 2.59918 D55 -1.55243 0.00005 -0.00097 -0.00092 -0.00192 -1.55434 D56 -1.53200 -0.00003 -0.00030 -0.00190 -0.00225 -1.53425 D57 0.54566 0.00000 0.00059 -0.00211 -0.00153 0.54413 D58 2.67530 0.00003 -0.00073 -0.00074 -0.00151 2.67379 D59 2.59445 -0.00002 -0.00080 -0.00157 -0.00236 2.59209 D60 -1.61108 0.00001 0.00009 -0.00178 -0.00164 -1.61272 D61 0.51857 0.00003 -0.00123 -0.00041 -0.00162 0.51694 D62 -0.69736 -0.00014 -0.00327 0.00093 -0.00238 -0.69973 D63 -2.89151 0.00011 -0.00104 0.00115 0.00007 -2.89144 D64 -2.80009 -0.00016 -0.00210 -0.00079 -0.00292 -2.80301 D65 1.28894 0.00009 0.00013 -0.00057 -0.00047 1.28846 D66 1.36585 -0.00016 -0.00220 -0.00062 -0.00282 1.36303 D67 -0.82831 0.00009 0.00003 -0.00040 -0.00037 -0.82868 D68 0.99314 0.00032 0.00734 0.00030 0.00772 1.00087 D69 3.06473 0.00009 0.00644 0.00029 0.00678 3.07151 D70 -1.11505 0.00024 0.00745 -0.00042 0.00710 -1.10794 D71 3.09036 0.00026 0.00527 -0.00066 0.00456 3.09492 D72 -1.12124 0.00002 0.00437 -0.00067 0.00362 -1.11763 D73 0.98217 0.00017 0.00539 -0.00138 0.00394 0.98611 Item Value Threshold Converged? Maximum Force 0.000534 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.029955 0.001800 NO RMS Displacement 0.010014 0.001200 NO Predicted change in Energy=-1.331462D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.367564 0.098409 -0.094369 2 6 0 0.361168 -0.048161 1.409635 3 6 0 1.313170 0.654078 2.165937 4 6 0 1.251095 0.529403 3.534237 5 6 0 0.297186 -0.260079 4.155438 6 6 0 -0.641888 -0.963943 3.434790 7 6 0 -0.594570 -0.840470 2.041465 8 1 0 -1.313452 -1.372210 1.432481 9 1 0 -1.380064 -1.584136 3.926129 10 8 0 0.493185 -0.237916 5.516484 11 6 0 1.458779 0.797079 5.738458 12 8 0 2.085701 1.077962 4.482166 13 1 0 2.207673 0.447646 6.447482 14 1 0 0.948123 1.697597 6.099585 15 1 0 2.064152 1.273137 1.690853 16 8 0 -0.712466 0.929866 -0.529068 17 6 0 -1.274634 0.379141 -1.729159 18 6 0 -0.320707 -0.741878 -2.121315 19 7 0 0.182641 -1.157016 -0.817520 20 6 0 1.364105 -2.000410 -0.864303 21 1 0 1.700438 -2.224910 0.148703 22 1 0 1.122271 -2.943479 -1.357274 23 1 0 2.198233 -1.527775 -1.411056 24 1 0 -0.816580 -1.568436 -2.634086 25 1 0 0.486463 -0.362751 -2.772728 26 1 0 -2.276817 -0.001138 -1.510917 27 1 0 -1.346980 1.164941 -2.483683 28 1 0 1.314762 0.586722 -0.397387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511142 0.000000 3 C 2.512354 1.404080 0.000000 4 C 3.759409 2.374759 1.375369 0.000000 5 C 4.265480 2.754712 2.413714 1.385321 0.000000 6 C 3.821328 2.438449 2.837293 2.413163 1.377177 7 C 2.523684 1.392982 2.426651 2.740693 2.366635 8 H 2.705514 2.134943 3.397490 3.822356 3.353428 9 H 4.695697 3.424012 3.919361 3.397591 2.149157 10 O 5.622327 4.113350 3.562891 2.256659 1.375265 11 C 5.975011 4.545095 3.578345 2.230107 2.229986 12 O 4.985597 3.699001 2.478184 1.376972 2.257408 13 H 6.804688 5.388442 4.378856 3.067365 3.066644 14 H 6.423357 5.038633 4.086046 2.835045 2.834771 15 H 2.728628 2.173722 1.083012 2.147619 3.398103 16 O 1.430646 2.422353 3.382648 4.530605 4.937606 17 C 2.334130 3.565173 4.684452 5.839967 6.124353 18 C 2.299633 3.662486 4.795704 6.005995 6.325468 19 N 1.460560 2.494324 3.668675 4.787838 5.054495 20 C 2.447639 3.160372 4.028804 5.075419 5.418936 21 H 2.689507 2.849883 3.536635 4.387481 4.677991 22 H 3.378993 4.076509 5.039035 6.000365 6.186387 23 H 2.780196 3.677004 4.282371 5.439207 6.017215 24 H 3.260481 4.477723 5.702247 6.835526 7.003563 25 H 2.720370 4.196049 5.109579 6.415482 6.931511 26 H 3.001545 3.935836 5.180403 6.179095 6.228974 27 H 3.128254 4.421234 5.381110 6.585534 6.986550 28 H 1.107905 2.139567 2.564210 3.932557 4.741387 6 7 8 9 10 6 C 0.000000 7 C 1.399585 0.000000 8 H 2.151028 1.081850 0.000000 9 H 1.082108 2.173016 2.503524 0.000000 10 O 2.479709 3.690805 4.607564 2.801892 0.000000 11 C 3.580627 4.534927 5.561701 4.124773 1.432781 12 O 3.564563 4.101372 5.182486 4.405391 2.310294 13 H 4.380513 5.378178 6.392217 4.832930 2.067903 14 H 4.088161 5.028919 6.026632 4.573198 2.072000 15 H 3.920268 3.414538 4.298003 5.002309 4.403031 16 O 4.393593 3.123400 3.083571 5.158942 6.274234 17 C 5.373138 4.020888 3.614513 5.987308 7.483668 18 C 5.569809 4.172944 3.743304 6.197033 7.697556 19 N 4.335812 2.979607 2.710555 5.012653 6.407870 20 C 4.855973 3.691254 3.583178 5.536424 6.676776 21 H 4.227871 3.281201 3.385072 4.916201 5.849673 22 H 5.476742 4.349898 4.022980 6.001987 7.413796 23 H 5.645035 4.493555 4.521264 6.425958 7.249947 24 H 6.101408 4.737088 4.101506 6.584389 8.361672 25 H 6.337814 4.957147 4.684281 7.060481 8.290155 26 H 5.297170 4.019186 3.386961 5.733370 7.557337 27 H 6.329109 5.006472 4.666326 6.974541 8.328079 28 H 4.573688 3.410341 3.754110 5.537825 6.027345 11 12 13 14 15 11 C 0.000000 12 O 1.431851 0.000000 13 H 1.088880 2.067522 0.000000 14 H 1.096410 2.072215 1.808279 0.000000 15 H 4.120221 2.798211 4.829861 4.567560 0.000000 16 O 6.634291 5.741439 7.578390 6.876482 3.571483 17 C 7.963135 7.096531 8.887554 8.244283 4.862427 18 C 8.204327 7.260067 9.012877 8.668573 4.927521 19 N 6.959013 6.058336 7.710769 7.522042 3.967072 20 C 7.171566 6.211425 7.756726 7.895824 4.211294 21 H 6.358945 5.462261 6.861083 7.166940 3.840163 22 H 8.028351 7.155364 8.578581 8.784911 5.287539 23 H 7.554289 6.444578 8.103024 8.268949 4.181498 24 H 8.992909 8.128203 9.781900 9.489898 5.922690 25 H 8.644703 7.567476 9.414435 9.120093 5.008871 26 H 8.194222 7.490865 9.145938 8.438346 5.542483 27 H 8.695471 7.766203 9.639283 8.900770 5.392057 28 H 6.141139 4.964443 6.904265 6.601448 2.322391 16 17 18 19 20 16 O 0.000000 17 C 1.435113 0.000000 18 C 2.341677 1.523301 0.000000 19 N 2.288995 2.305323 1.457937 0.000000 20 C 3.607083 3.656937 2.450015 1.452363 0.000000 21 H 4.029155 4.377043 3.381921 2.092293 1.090734 22 H 4.365201 4.113788 2.740983 2.089423 1.091276 23 H 3.910252 3.974711 2.732611 2.133625 1.103672 24 H 3.268555 2.195852 1.091798 2.113675 2.841500 25 H 2.853472 2.177362 1.104355 2.132136 2.663507 26 H 2.068331 1.093898 2.178910 2.804602 4.203750 27 H 2.068427 1.091798 2.195565 3.241500 4.471222 28 H 2.060277 2.919191 2.722474 2.121045 2.629391 21 22 23 24 25 21 H 0.000000 22 H 1.765952 0.000000 23 H 1.779507 1.778990 0.000000 24 H 3.809232 2.698172 3.253699 0.000000 25 H 3.670985 3.011298 2.478223 1.780680 0.000000 26 H 4.849542 4.498308 4.729341 2.418724 3.059191 27 H 5.263773 4.923933 4.579278 2.788422 2.403935 28 H 2.890023 3.663434 2.505821 3.766981 2.688833 26 27 28 26 H 0.000000 27 H 1.780621 0.000000 28 H 3.805913 3.431011 0.000000 Stoichiometry C11H13NO3 Framework group C1[X(C11H13NO3)] Deg. of freedom 78 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 -1.683930 0.391735 0.404316 2 6 0 -0.242676 0.042488 0.113864 3 6 0 0.770118 0.907204 0.558783 4 6 0 2.071580 0.536507 0.312976 5 6 0 2.385820 -0.637088 -0.352638 6 6 0 1.409973 -1.497180 -0.804945 7 6 0 0.081166 -1.135571 -0.555242 8 1 0 -0.720636 -1.780688 -0.888914 9 1 0 1.662246 -2.409040 -1.330138 10 8 0 3.749721 -0.734764 -0.499567 11 6 0 4.289917 0.307846 0.321416 12 8 0 3.227503 1.223597 0.609292 13 1 0 5.077854 0.825941 -0.223004 14 1 0 4.661489 -0.124317 1.258051 15 1 0 0.535976 1.827782 1.079001 16 8 0 -2.205415 -0.430732 1.452338 17 6 0 -3.553947 -0.801491 1.130547 18 6 0 -3.899049 0.031341 -0.097355 19 7 0 -2.589272 0.175634 -0.721248 20 6 0 -2.517733 1.196819 -1.751502 21 1 0 -1.497678 1.271078 -2.130544 22 1 0 -3.168912 0.924452 -2.583766 23 1 0 -2.824858 2.190537 -1.382325 24 1 0 -4.603238 -0.464143 -0.768650 25 1 0 -4.325539 1.007071 0.195318 26 1 0 -3.586454 -1.873222 0.913870 27 1 0 -4.197119 -0.590347 1.987151 28 1 0 -1.730148 1.444991 0.744859 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6784680 0.3023038 0.3010880 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 513 symmetry adapted cartesian basis functions of A symmetry. There are 483 symmetry adapted basis functions of A symmetry. 483 basis functions, 734 primitive gaussians, 513 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1003.6818809404 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 483 RedAO= T EigKep= 1.01D-06 NBF= 483 NBsUse= 482 1.00D-06 EigRej= 4.39D-07 NBFU= 482 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385381/Gau-570390.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.992725 -0.120402 0.000469 0.000188 Ang= -13.83 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) = -707.583380314 A.U. after 10 cycles NFock= 10 Conv=0.63D-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 0.000309526 0.000224715 -0.000128289 2 6 0.000433705 0.000010220 -0.000141284 3 6 -0.000069687 0.000001710 -0.000051337 4 6 -0.000048959 -0.000017302 0.000145103 5 6 0.000107711 0.000120330 -0.000042373 6 6 -0.000108744 -0.000057450 -0.000211361 7 6 -0.000082848 0.000069802 0.000037158 8 1 0.000039738 -0.000110810 -0.000022976 9 1 0.000002255 -0.000005650 0.000015513 10 8 -0.000032140 -0.000048461 0.000009800 11 6 0.000030627 0.000023424 0.000010962 12 8 0.000033415 0.000010127 0.000023249 13 1 -0.000002865 -0.000000657 -0.000000752 14 1 -0.000008624 -0.000006679 -0.000011707 15 1 0.000030460 -0.000050916 -0.000026089 16 8 -0.000196061 -0.000207118 0.000143090 17 6 -0.000008515 -0.000066086 -0.000054769 18 6 -0.000097365 -0.000057631 -0.000129618 19 7 -0.000153091 -0.000276237 0.000416827 20 6 -0.000009418 0.000275129 -0.000029302 21 1 -0.000353420 -0.000036733 0.000068220 22 1 -0.000038450 0.000063875 -0.000121200 23 1 0.000232927 0.000030368 0.000048659 24 1 0.000027357 0.000009104 0.000013346 25 1 -0.000011945 0.000024606 0.000069045 26 1 -0.000020171 0.000076777 -0.000008687 27 1 0.000033679 -0.000032514 -0.000064333 28 1 -0.000039094 0.000034058 0.000043105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433705 RMS 0.000122007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000432326 RMS 0.000096026 Search for a local minimum. Step number 14 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 11 12 13 14 DE= -3.51D-05 DEPred=-1.33D-05 R= 2.63D+00 TightC=F SS= 1.41D+00 RLast= 4.51D-02 DXNew= 5.0454D+00 1.3523D-01 Trust test= 2.63D+00 RLast= 4.51D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00147 0.00467 0.00698 0.00800 0.01506 Eigenvalues --- 0.01637 0.02085 0.02128 0.02191 0.02215 Eigenvalues --- 0.02234 0.02264 0.02308 0.02345 0.02848 Eigenvalues --- 0.03901 0.04565 0.05579 0.05897 0.06109 Eigenvalues --- 0.06322 0.07587 0.07663 0.08133 0.08168 Eigenvalues --- 0.08755 0.08877 0.10018 0.11133 0.11690 Eigenvalues --- 0.11828 0.11920 0.13930 0.15609 0.15922 Eigenvalues --- 0.15999 0.16047 0.16135 0.17139 0.18366 Eigenvalues --- 0.22083 0.22459 0.22963 0.23640 0.23787 Eigenvalues --- 0.24695 0.24928 0.26034 0.26896 0.32005 Eigenvalues --- 0.33788 0.34093 0.34112 0.34414 0.34462 Eigenvalues --- 0.34526 0.34661 0.34789 0.34919 0.34983 Eigenvalues --- 0.35046 0.35596 0.35752 0.35938 0.36409 Eigenvalues --- 0.37354 0.37516 0.39310 0.40097 0.41919 Eigenvalues --- 0.42210 0.43988 0.46816 0.46905 0.48249 Eigenvalues --- 0.48942 0.49621 0.51960 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-5.67061225D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.75030 -2.00000 0.27865 -0.07053 0.12523 RFO-DIIS coefs: -0.17616 0.11405 -0.05931 0.03776 Iteration 1 RMS(Cart)= 0.01624290 RMS(Int)= 0.00015985 Iteration 2 RMS(Cart)= 0.00020678 RMS(Int)= 0.00001156 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85564 -0.00026 -0.00096 -0.00051 -0.00147 2.85418 R2 2.70353 0.00006 -0.00094 -0.00010 -0.00105 2.70248 R3 2.76006 -0.00008 0.00061 0.00011 0.00068 2.76074 R4 2.09364 -0.00003 0.00010 0.00019 0.00030 2.09393 R5 2.65333 -0.00004 -0.00087 -0.00010 -0.00096 2.65236 R6 2.63235 -0.00002 0.00092 0.00001 0.00093 2.63328 R7 2.59907 0.00011 0.00064 0.00023 0.00087 2.59994 R8 2.04660 0.00000 0.00010 -0.00006 0.00004 2.04663 R9 2.61788 -0.00004 -0.00085 -0.00002 -0.00087 2.61701 R10 2.60210 0.00003 0.00020 0.00006 0.00026 2.60236 R11 2.60249 0.00012 0.00087 0.00008 0.00095 2.60344 R12 2.59887 0.00001 0.00005 0.00013 0.00018 2.59905 R13 2.64483 -0.00017 -0.00107 -0.00011 -0.00119 2.64365 R14 2.04489 0.00001 0.00002 0.00003 0.00005 2.04494 R15 2.04440 0.00004 0.00007 -0.00006 0.00001 2.04441 R16 2.70756 0.00003 0.00025 0.00005 0.00030 2.70786 R17 2.70581 0.00000 0.00005 0.00007 0.00012 2.70593 R18 2.05769 -0.00000 -0.00003 -0.00001 -0.00004 2.05764 R19 2.07191 -0.00001 0.00000 -0.00002 -0.00001 2.07190 R20 2.71197 0.00008 0.00080 0.00026 0.00107 2.71304 R21 2.87862 -0.00007 0.00020 0.00056 0.00078 2.87940 R22 2.06717 -0.00001 -0.00009 -0.00018 -0.00027 2.06690 R23 2.06320 0.00002 -0.00004 0.00019 0.00014 2.06334 R24 2.75510 0.00007 -0.00061 0.00143 0.00082 2.75592 R25 2.06320 -0.00003 -0.00012 -0.00012 -0.00024 2.06296 R26 2.08693 -0.00004 0.00008 -0.00018 -0.00011 2.08682 R27 2.74457 -0.00033 -0.00094 0.00039 -0.00055 2.74402 R28 2.06119 -0.00004 -0.00018 0.00021 0.00003 2.06122 R29 2.06221 0.00001 -0.00010 0.00007 -0.00003 2.06219 R30 2.08564 0.00016 0.00052 -0.00011 0.00041 2.08604 A1 1.93434 0.00016 0.00159 -0.00111 0.00049 1.93483 A2 1.99202 -0.00021 -0.00069 -0.00029 -0.00096 1.99106 A3 1.89503 -0.00004 -0.00043 0.00142 0.00098 1.89601 A4 1.82712 -0.00008 -0.00132 -0.00053 -0.00187 1.82525 A5 1.88195 0.00004 0.00097 0.00134 0.00232 1.88427 A6 1.93016 0.00016 -0.00000 -0.00084 -0.00085 1.92931 A7 2.07684 0.00027 0.00154 0.00066 0.00221 2.07905 A8 2.10541 -0.00035 -0.00185 -0.00070 -0.00254 2.10288 A9 2.10059 0.00008 0.00029 0.00006 0.00035 2.10094 A10 2.04872 -0.00004 0.00008 -0.00020 -0.00012 2.04860 A11 2.11736 -0.00000 -0.00042 0.00010 -0.00032 2.11704 A12 2.11709 0.00005 0.00034 0.00010 0.00044 2.11754 A13 2.12804 -0.00006 -0.00037 0.00005 -0.00031 2.12773 A14 2.24133 0.00004 0.00008 0.00006 0.00015 2.24149 A15 1.91314 0.00002 0.00026 -0.00010 0.00017 1.91331 A16 2.12487 0.00004 0.00029 0.00012 0.00041 2.12527 A17 1.91395 0.00000 0.00019 0.00006 0.00025 1.91420 A18 2.24373 -0.00005 -0.00049 -0.00019 -0.00067 2.24306 A19 2.04069 -0.00002 0.00006 -0.00026 -0.00019 2.04050 A20 2.11821 -0.00001 -0.00063 -0.00014 -0.00077 2.11744 A21 2.12428 0.00002 0.00056 0.00040 0.00096 2.12524 A22 2.12343 -0.00000 -0.00035 0.00021 -0.00014 2.12329 A23 2.07163 0.00001 0.00002 -0.00043 -0.00042 2.07121 A24 2.08813 -0.00001 0.00033 0.00022 0.00055 2.08868 A25 1.83487 -0.00001 -0.00032 -0.00007 -0.00039 1.83447 A26 1.87638 0.00000 0.00006 -0.00009 -0.00003 1.87635 A27 1.90982 -0.00000 -0.00003 0.00007 0.00005 1.90987 A28 1.90757 -0.00001 -0.00008 -0.00019 -0.00027 1.90731 A29 1.91042 0.00000 0.00001 0.00007 0.00008 1.91050 A30 1.90900 -0.00000 -0.00003 -0.00003 -0.00006 1.90894 A31 1.94919 0.00001 0.00007 0.00016 0.00023 1.94942 A32 1.83431 -0.00002 -0.00040 0.00008 -0.00033 1.83398 A33 1.90370 0.00004 -0.00120 0.00002 -0.00116 1.90254 A34 1.82593 -0.00005 0.00012 0.00038 0.00057 1.82650 A35 1.90229 -0.00000 -0.00021 -0.00172 -0.00195 1.90033 A36 1.90463 0.00006 0.00021 0.00113 0.00132 1.90595 A37 1.94900 0.00005 0.00005 0.00063 0.00068 1.94968 A38 1.97495 -0.00003 -0.00012 -0.00057 -0.00071 1.97424 A39 1.90432 -0.00002 -0.00005 0.00010 0.00007 1.90439 A40 1.76759 0.00001 -0.00044 0.00061 0.00023 1.76782 A41 1.97536 0.00000 0.00036 0.00033 0.00068 1.97605 A42 1.93576 -0.00001 0.00026 -0.00099 -0.00074 1.93503 A43 1.94039 0.00000 0.00031 -0.00001 0.00027 1.94066 A44 1.95294 -0.00002 -0.00079 0.00003 -0.00077 1.95217 A45 1.89107 0.00002 0.00022 0.00005 0.00028 1.89135 A46 1.81495 0.00002 -0.00233 -0.00106 -0.00338 1.81156 A47 1.99555 -0.00023 -0.00179 -0.00005 -0.00182 1.99373 A48 2.00137 0.00016 -0.00077 0.00052 -0.00022 2.00115 A49 1.91819 -0.00043 -0.00208 0.00023 -0.00184 1.91635 A50 1.91359 -0.00009 -0.00070 -0.00050 -0.00119 1.91240 A51 1.96285 0.00030 0.00092 0.00070 0.00162 1.96446 A52 1.88600 0.00012 0.00031 -0.00037 -0.00003 1.88597 A53 1.89145 0.00012 0.00118 0.00007 0.00125 1.89270 A54 1.88996 -0.00001 0.00038 -0.00019 0.00019 1.89015 D1 -1.83375 -0.00007 -0.01366 -0.00811 -0.02179 -1.85553 D2 1.27978 -0.00008 -0.01363 -0.00725 -0.02090 1.25888 D3 2.39196 0.00007 -0.01265 -0.00647 -0.01910 2.37287 D4 -0.77769 0.00006 -0.01262 -0.00560 -0.01821 -0.79591 D5 0.23025 0.00004 -0.01182 -0.00625 -0.01807 0.21218 D6 -2.93941 0.00004 -0.01179 -0.00539 -0.01718 -2.95659 D7 -2.44440 0.00010 -0.01181 -0.00746 -0.01926 -2.46367 D8 -0.28890 -0.00012 -0.01257 -0.00877 -0.02132 -0.31022 D9 1.76687 0.00003 -0.01279 -0.00937 -0.02216 1.74471 D10 2.74668 0.00012 0.01109 0.00297 0.01407 2.76075 D11 -1.34110 0.00019 0.00736 0.00282 0.01017 -1.33093 D12 0.62876 0.00010 0.01041 0.00486 0.01529 0.64405 D13 2.82417 0.00017 0.00668 0.00471 0.01139 2.83556 D14 -1.39380 0.00003 0.01001 0.00398 0.01400 -1.37980 D15 0.80160 0.00010 0.00628 0.00383 0.01010 0.81170 D16 3.10712 -0.00003 0.00150 -0.00058 0.00093 3.10805 D17 -0.02982 -0.00005 0.00011 0.00042 0.00053 -0.02929 D18 -0.00648 -0.00001 0.00152 -0.00143 0.00009 -0.00639 D19 3.13976 -0.00003 0.00013 -0.00042 -0.00031 3.13945 D20 -3.11233 0.00002 -0.00098 -0.00050 -0.00150 -3.11382 D21 0.03162 0.00006 0.00148 -0.00191 -0.00043 0.03119 D22 0.00082 0.00001 -0.00096 0.00038 -0.00057 0.00025 D23 -3.13842 0.00006 0.00150 -0.00102 0.00049 -3.13793 D24 0.00609 0.00000 -0.00109 0.00094 -0.00015 0.00594 D25 3.10421 -0.00001 -0.00151 0.00163 0.00012 3.10433 D26 -3.14015 0.00002 0.00032 -0.00006 0.00025 -3.13990 D27 -0.04203 0.00001 -0.00010 0.00062 0.00052 -0.04151 D28 0.00013 0.00001 0.00005 0.00064 0.00069 0.00082 D29 3.10658 -0.00001 -0.00011 0.00027 0.00017 3.10675 D30 -3.10531 0.00002 0.00039 0.00007 0.00046 -3.10484 D31 0.00114 -0.00000 0.00024 -0.00030 -0.00006 0.00109 D32 2.99713 0.00001 -0.00016 -0.00061 -0.00077 2.99635 D33 -0.18363 -0.00000 -0.00055 0.00000 -0.00054 -0.18418 D34 -0.00584 -0.00001 0.00056 -0.00167 -0.00111 -0.00695 D35 3.13424 -0.00002 -0.00019 0.00016 -0.00002 3.13422 D36 -3.10511 0.00001 0.00073 -0.00124 -0.00051 -3.10562 D37 0.03497 -0.00000 -0.00002 0.00060 0.00058 0.03555 D38 0.18177 0.00000 0.00017 0.00045 0.00062 0.18239 D39 -2.99804 -0.00001 0.00002 0.00006 0.00008 -2.99796 D40 0.00533 -0.00000 -0.00011 0.00117 0.00106 0.00639 D41 -3.13864 -0.00005 -0.00260 0.00258 -0.00002 -3.13865 D42 -3.13474 0.00001 0.00065 -0.00068 -0.00003 -3.13478 D43 0.00447 -0.00003 -0.00184 0.00074 -0.00111 0.00337 D44 -0.29336 -0.00000 -0.00051 -0.00043 -0.00094 -0.29429 D45 -2.36669 -0.00001 -0.00055 -0.00049 -0.00104 -2.36773 D46 1.77703 -0.00001 -0.00056 -0.00061 -0.00117 1.77586 D47 0.29388 -0.00000 0.00063 0.00028 0.00091 0.29479 D48 2.36683 0.00000 0.00064 0.00035 0.00099 2.36782 D49 -1.77559 0.00001 0.00072 0.00057 0.00128 -1.77431 D50 -0.14658 0.00008 0.00975 0.00867 0.01841 -0.12817 D51 1.94015 0.00010 0.00978 0.00876 0.01854 1.95869 D52 -2.26493 0.00011 0.00972 0.00854 0.01824 -2.24669 D53 0.52080 -0.00002 -0.00286 -0.00534 -0.00821 0.51259 D54 2.59918 -0.00001 -0.00261 -0.00483 -0.00744 2.59174 D55 -1.55434 0.00001 -0.00185 -0.00527 -0.00713 -1.56147 D56 -1.53425 -0.00001 -0.00272 -0.00383 -0.00657 -1.54082 D57 0.54413 -0.00000 -0.00247 -0.00332 -0.00579 0.53834 D58 2.67379 0.00002 -0.00170 -0.00376 -0.00548 2.66831 D59 2.59209 -0.00000 -0.00260 -0.00403 -0.00664 2.58545 D60 -1.61272 0.00000 -0.00235 -0.00352 -0.00586 -1.61858 D61 0.51694 0.00002 -0.00159 -0.00396 -0.00555 0.51139 D62 -0.69973 -0.00010 -0.00426 0.00035 -0.00390 -0.70363 D63 -2.89144 0.00007 0.00018 0.00087 0.00105 -2.89040 D64 -2.80301 -0.00011 -0.00458 -0.00037 -0.00495 -2.80796 D65 1.28846 0.00007 -0.00014 0.00015 -0.00000 1.28846 D66 1.36303 -0.00012 -0.00454 -0.00044 -0.00497 1.35807 D67 -0.82868 0.00006 -0.00010 0.00008 -0.00002 -0.82870 D68 1.00087 0.00025 0.02377 0.00888 0.03267 1.03354 D69 3.07151 0.00008 0.02254 0.00827 0.03081 3.10232 D70 -1.10794 0.00019 0.02312 0.00815 0.03129 -1.07666 D71 3.09492 0.00022 0.01868 0.00782 0.02650 3.12142 D72 -1.11763 0.00005 0.01745 0.00721 0.02464 -1.09299 D73 0.98611 0.00016 0.01803 0.00710 0.02512 1.01122 Item Value Threshold Converged? Maximum Force 0.000432 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.084115 0.001800 NO RMS Displacement 0.016212 0.001200 NO Predicted change in Energy=-2.775907D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.353086 0.101292 -0.093986 2 6 0 0.353334 -0.043861 1.409389 3 6 0 1.312988 0.650348 2.162482 4 6 0 1.255192 0.524409 3.531317 5 6 0 0.298003 -0.258612 4.154618 6 6 0 -0.648894 -0.955566 3.436533 7 6 0 -0.606244 -0.830265 2.043851 8 1 0 -1.330696 -1.356145 1.436369 9 1 0 -1.389400 -1.570689 3.930790 10 8 0 0.498630 -0.239870 5.515135 11 6 0 1.472026 0.788469 5.734971 12 8 0 2.097241 1.065818 4.476969 13 1 0 2.220500 0.433569 6.441686 14 1 0 0.968301 1.692168 6.097861 15 1 0 2.066687 1.264141 1.684826 16 8 0 -0.739258 0.916621 -0.526629 17 6 0 -1.279420 0.369664 -1.739164 18 6 0 -0.313801 -0.744790 -2.122929 19 7 0 0.180025 -1.157841 -0.814354 20 6 0 1.368181 -1.991786 -0.850825 21 1 0 1.679276 -2.236305 0.165621 22 1 0 1.143870 -2.925213 -1.369718 23 1 0 2.212943 -1.502931 -1.366544 24 1 0 -0.798143 -1.574229 -2.641766 25 1 0 0.497297 -0.358688 -2.765209 26 1 0 -2.282776 -0.016100 -1.537254 27 1 0 -1.344331 1.158498 -2.491305 28 1 0 1.293937 0.599167 -0.401756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510366 0.000000 3 C 2.512871 1.403571 0.000000 4 C 3.759740 2.374628 1.375831 0.000000 5 C 4.264176 2.754172 2.413506 1.384860 0.000000 6 C 3.819094 2.438233 2.837454 2.413474 1.377681 7 C 2.521599 1.393472 2.426879 2.740920 2.366386 8 H 2.702078 2.135128 3.397398 3.822578 3.353522 9 H 4.693677 3.424294 3.919543 3.397482 2.149179 10 O 5.621371 4.112990 3.563138 2.256555 1.375358 11 C 5.975029 4.544767 3.578693 2.229985 2.229849 12 O 4.986584 3.699006 2.478814 1.377108 2.257274 13 H 6.805340 5.388716 4.379744 3.067624 3.066886 14 H 6.422487 5.037236 4.085511 2.834275 2.833908 15 H 2.729985 2.173088 1.083032 2.148315 3.398072 16 O 1.430090 2.421663 3.393219 4.538567 4.936715 17 C 2.333176 3.570752 4.692782 5.850314 6.133486 18 C 2.297216 3.662463 4.791408 6.003591 6.325999 19 N 1.460923 2.493194 3.662609 4.782343 5.051060 20 C 2.446262 3.151649 4.007984 5.054421 5.404039 21 H 2.700099 2.848138 3.529077 4.373705 4.661682 22 H 3.378249 4.080511 5.028884 5.994367 6.192296 23 H 2.766226 3.645934 4.230904 5.386691 5.974826 24 H 3.259430 4.481047 5.699685 6.835746 7.008796 25 H 2.714371 4.188926 5.095649 6.403163 6.923419 26 H 3.007420 3.953802 5.202088 6.204819 6.254329 27 H 3.121865 4.420762 5.383056 6.590262 6.990976 28 H 1.108062 2.139734 2.564819 3.933974 4.742174 6 7 8 9 10 6 C 0.000000 7 C 1.398957 0.000000 8 H 2.150807 1.081857 0.000000 9 H 1.082135 2.173039 2.504319 0.000000 10 O 2.479844 3.690410 4.607477 2.801051 0.000000 11 C 3.580891 4.534740 5.561708 4.124131 1.432937 12 O 3.565075 4.101710 5.182847 4.405241 2.310447 13 H 4.381103 5.378541 6.392751 4.832496 2.068054 14 H 4.087601 5.027609 6.025538 4.571781 2.071939 15 H 3.920454 3.414674 4.297654 5.002515 4.403649 16 O 4.384051 3.110736 3.060821 5.145676 6.274772 17 C 5.379743 4.025444 3.614561 5.993784 7.493854 18 C 5.573538 4.177904 3.751856 6.203752 7.697728 19 N 4.335673 2.982425 2.717968 5.014971 6.403641 20 C 4.850132 3.691428 3.594333 5.535831 6.659639 21 H 4.214206 3.275408 3.383698 4.902685 5.830693 22 H 5.494866 4.370831 4.057040 6.028895 7.418127 23 H 5.617763 4.475611 4.520535 6.406498 7.203589 24 H 6.111525 4.748191 4.118538 6.599098 8.366431 25 H 6.334952 4.956536 4.689321 7.061514 8.281196 26 H 5.318902 4.037071 3.397736 5.754510 7.584358 27 H 6.331836 5.006754 4.663714 6.978094 8.333968 28 H 4.574303 3.411006 3.753750 5.538910 6.028772 11 12 13 14 15 11 C 0.000000 12 O 1.431916 0.000000 13 H 1.088858 2.067618 0.000000 14 H 1.096403 2.072223 1.808394 0.000000 15 H 4.121111 2.799345 4.831276 4.567771 0.000000 16 O 6.641825 5.753606 7.586232 6.884846 3.589517 17 C 7.975496 7.108219 8.898304 8.259553 4.870341 18 C 8.202843 7.256037 9.009097 8.669713 4.919504 19 N 6.953491 6.051320 7.703651 7.518154 3.958710 20 C 7.149357 6.185941 7.732368 7.875002 4.185510 21 H 6.341125 5.446690 6.841793 7.150514 3.835517 22 H 8.023448 7.142899 8.570798 8.781558 5.266167 23 H 7.498732 6.384239 8.044783 8.214324 4.121763 24 H 8.994761 8.125853 9.780212 9.495828 5.914642 25 H 8.632445 7.552362 9.400213 9.109437 4.989926 26 H 8.223815 7.518376 9.173068 8.472465 5.562252 27 H 8.702896 7.772377 9.645302 8.911051 5.393168 28 H 6.142228 4.966389 6.907868 6.598917 2.322317 16 17 18 19 20 16 O 0.000000 17 C 1.435680 0.000000 18 C 2.342962 1.523713 0.000000 19 N 2.287194 2.306192 1.458370 0.000000 20 C 3.606277 3.657237 2.449961 1.452071 0.000000 21 H 4.033542 4.378716 3.381483 2.090739 1.090749 22 H 4.360809 4.106706 2.728805 2.088309 1.091262 23 H 3.908348 3.980208 2.744327 2.134657 1.103887 24 H 3.268272 2.196596 1.091672 2.114149 2.841616 25 H 2.857747 2.177151 1.104300 2.131934 2.662763 26 H 2.067312 1.093757 2.179649 2.809189 4.207613 27 H 2.069919 1.091874 2.195494 3.240562 4.469136 28 H 2.061614 2.909209 2.711729 2.120876 2.630629 21 22 23 24 25 21 H 0.000000 22 H 1.765933 0.000000 23 H 1.780496 1.779274 0.000000 24 H 3.802285 2.686015 3.270767 0.000000 25 H 3.675905 2.992073 2.491786 1.780714 0.000000 26 H 4.850459 4.498101 4.738281 2.419060 3.058439 27 H 5.265561 4.911801 4.582847 2.790834 2.401764 28 H 2.917242 3.657968 2.488816 3.757405 2.671709 26 27 28 26 H 0.000000 27 H 1.780610 0.000000 28 H 3.802734 3.411674 0.000000 Stoichiometry C11H13NO3 Framework group C1[X(C11H13NO3)] Deg. of freedom 78 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 -1.684966 0.338340 0.446446 2 6 0 -0.243167 0.024963 0.123621 3 6 0 0.768144 0.843722 0.649830 4 6 0 2.070359 0.501961 0.366375 5 6 0 2.385309 -0.599361 -0.411914 6 6 0 1.410155 -1.412918 -0.945960 7 6 0 0.081716 -1.081137 -0.659169 8 1 0 -0.719835 -1.691370 -1.053563 9 1 0 1.664292 -2.267845 -1.558764 10 8 0 3.749148 -0.679664 -0.570359 11 6 0 4.288963 0.277611 0.349169 12 8 0 3.225612 1.158990 0.727110 13 1 0 5.075695 0.847985 -0.142094 14 1 0 4.661815 -0.244668 1.238161 15 1 0 0.532550 1.708099 1.258358 16 8 0 -2.212171 -0.601601 1.386511 17 6 0 -3.568311 -0.909312 1.029613 18 6 0 -3.898647 0.058532 -0.099926 19 7 0 -2.584651 0.254362 -0.701513 20 6 0 -2.496962 1.382721 -1.611254 21 1 0 -1.480467 1.467693 -1.997583 22 1 0 -3.168038 1.223497 -2.456924 23 1 0 -2.768139 2.337781 -1.128667 24 1 0 -4.606953 -0.349862 -0.823297 25 1 0 -4.312932 1.001450 0.298509 26 1 0 -3.619587 -1.950414 0.698278 27 1 0 -4.208056 -0.780816 1.905057 28 1 0 -1.734050 1.345397 0.906043 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6804139 0.3024779 0.3011472 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 513 symmetry adapted cartesian basis functions of A symmetry. There are 483 symmetry adapted basis functions of A symmetry. 483 basis functions, 734 primitive gaussians, 513 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1003.8320997560 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 483 RedAO= T EigKep= 1.02D-06 NBF= 483 NBsUse= 482 1.00D-06 EigRej= 4.36D-07 NBFU= 482 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385381/Gau-570390.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.998610 -0.052708 0.000639 0.000489 Ang= -6.04 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) = -707.583412832 A.U. after 10 cycles NFock= 10 Conv=0.70D-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 0.000036035 -0.000073775 -0.000124217 2 6 -0.000083785 -0.000118305 0.000043655 3 6 0.000047934 0.000095062 0.000144922 4 6 0.000103892 0.000122101 -0.000133257 5 6 -0.000171966 -0.000193048 0.000022100 6 6 0.000040100 0.000145836 0.000205284 7 6 0.000134592 0.000088057 -0.000222414 8 1 -0.000001856 -0.000066180 0.000015071 9 1 -0.000004165 -0.000019271 -0.000048437 10 8 0.000051951 0.000032964 -0.000037685 11 6 -0.000023982 -0.000005940 -0.000025048 12 8 -0.000012097 -0.000035753 0.000001773 13 1 -0.000002003 0.000000494 -0.000003496 14 1 0.000010318 0.000003958 0.000004109 15 1 0.000019548 -0.000022246 0.000033984 16 8 -0.000122789 -0.000072527 0.000026906 17 6 -0.000031994 -0.000036252 0.000109898 18 6 0.000043245 -0.000021422 -0.000026602 19 7 0.000080472 0.000143708 0.000007112 20 6 -0.000060562 -0.000068420 0.000060058 21 1 -0.000058825 0.000001691 -0.000011222 22 1 0.000010390 0.000046900 -0.000062555 23 1 0.000067024 -0.000023527 0.000032994 24 1 -0.000016339 -0.000002098 0.000024930 25 1 -0.000022129 -0.000010132 0.000004982 26 1 -0.000027053 0.000080694 -0.000041147 27 1 0.000039114 -0.000018348 -0.000047438 28 1 -0.000045070 0.000025777 0.000045741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222414 RMS 0.000073914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156495 RMS 0.000037929 Search for a local minimum. Step number 15 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 11 12 13 14 15 DE= -3.25D-05 DEPred=-2.78D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 5.0454D+00 3.1473D-01 Trust test= 1.17D+00 RLast= 1.05D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00142 0.00377 0.00634 0.00826 0.01506 Eigenvalues --- 0.01640 0.02087 0.02125 0.02187 0.02220 Eigenvalues --- 0.02237 0.02259 0.02308 0.02344 0.02866 Eigenvalues --- 0.03916 0.04525 0.05578 0.05887 0.06112 Eigenvalues --- 0.06328 0.07589 0.07660 0.08165 0.08228 Eigenvalues --- 0.08735 0.08852 0.10018 0.11138 0.11689 Eigenvalues --- 0.11739 0.11919 0.14166 0.15758 0.15950 Eigenvalues --- 0.15999 0.16053 0.16165 0.17276 0.18303 Eigenvalues --- 0.22112 0.22487 0.22870 0.23647 0.23786 Eigenvalues --- 0.24648 0.24945 0.26317 0.26891 0.32116 Eigenvalues --- 0.33803 0.33825 0.34094 0.34420 0.34444 Eigenvalues --- 0.34544 0.34658 0.34785 0.34919 0.34944 Eigenvalues --- 0.35002 0.35598 0.35752 0.35937 0.36561 Eigenvalues --- 0.37295 0.37495 0.39309 0.40141 0.42030 Eigenvalues --- 0.42240 0.44182 0.46810 0.46837 0.47866 Eigenvalues --- 0.48879 0.49628 0.51500 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-8.81974088D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.79826 -0.18444 -1.57953 0.73599 0.27957 RFO-DIIS coefs: 0.09773 -0.17188 0.04874 -0.02202 -0.00243 Iteration 1 RMS(Cart)= 0.00723067 RMS(Int)= 0.00004539 Iteration 2 RMS(Cart)= 0.00005793 RMS(Int)= 0.00000674 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85418 -0.00000 -0.00038 0.00006 -0.00031 2.85386 R2 2.70248 0.00005 -0.00024 -0.00006 -0.00030 2.70217 R3 2.76074 -0.00005 0.00009 -0.00035 -0.00026 2.76048 R4 2.09393 -0.00004 -0.00039 0.00036 -0.00003 2.09391 R5 2.65236 0.00013 0.00054 -0.00022 0.00031 2.65268 R6 2.63328 -0.00016 -0.00055 0.00013 -0.00042 2.63286 R7 2.59994 -0.00012 -0.00008 -0.00014 -0.00022 2.59973 R8 2.04663 -0.00001 -0.00001 -0.00004 -0.00006 2.04658 R9 2.61701 0.00012 0.00043 -0.00005 0.00038 2.61738 R10 2.60236 -0.00003 0.00004 -0.00009 -0.00005 2.60231 R11 2.60344 -0.00011 -0.00025 -0.00004 -0.00029 2.60315 R12 2.59905 -0.00003 0.00024 -0.00022 0.00002 2.59907 R13 2.64365 0.00010 -0.00007 0.00033 0.00026 2.64391 R14 2.04494 -0.00001 0.00013 -0.00014 -0.00001 2.04493 R15 2.04441 0.00002 0.00013 -0.00009 0.00005 2.04446 R16 2.70786 -0.00002 0.00006 -0.00010 -0.00004 2.70781 R17 2.70593 -0.00002 0.00008 -0.00014 -0.00006 2.70587 R18 2.05764 -0.00000 -0.00001 -0.00002 -0.00003 2.05761 R19 2.07190 -0.00000 -0.00004 0.00003 -0.00001 2.07189 R20 2.71304 -0.00005 0.00063 -0.00035 0.00027 2.71331 R21 2.87940 0.00001 0.00023 0.00067 0.00090 2.88030 R22 2.06690 -0.00001 -0.00021 -0.00001 -0.00021 2.06669 R23 2.06334 0.00002 0.00029 -0.00008 0.00022 2.06356 R24 2.75592 -0.00001 -0.00011 0.00026 0.00016 2.75608 R25 2.06296 -0.00000 -0.00029 0.00018 -0.00011 2.06285 R26 2.08682 -0.00002 -0.00012 0.00000 -0.00012 2.08670 R27 2.74402 -0.00001 -0.00003 -0.00014 -0.00017 2.74385 R28 2.06122 -0.00003 -0.00021 0.00013 -0.00007 2.06114 R29 2.06219 -0.00001 -0.00014 0.00003 -0.00011 2.06208 R30 2.08604 0.00003 0.00001 0.00014 0.00015 2.08619 A1 1.93483 0.00002 0.00089 -0.00101 -0.00012 1.93471 A2 1.99106 0.00001 -0.00085 0.00127 0.00041 1.99147 A3 1.89601 -0.00006 0.00048 -0.00042 0.00005 1.89606 A4 1.82525 -0.00001 -0.00126 0.00017 -0.00108 1.82417 A5 1.88427 -0.00000 0.00063 -0.00001 0.00062 1.88489 A6 1.92931 0.00005 0.00016 -0.00003 0.00012 1.92943 A7 2.07905 0.00003 0.00124 -0.00061 0.00063 2.07968 A8 2.10288 -0.00004 -0.00136 0.00066 -0.00069 2.10219 A9 2.10094 0.00001 0.00012 -0.00004 0.00008 2.10102 A10 2.04860 -0.00001 -0.00028 0.00012 -0.00016 2.04844 A11 2.11704 0.00004 0.00125 -0.00069 0.00056 2.11760 A12 2.11754 -0.00003 -0.00096 0.00057 -0.00040 2.11714 A13 2.12773 -0.00000 0.00005 0.00003 0.00008 2.12781 A14 2.24149 0.00000 -0.00003 -0.00003 -0.00006 2.24143 A15 1.91331 -0.00000 -0.00003 0.00000 -0.00003 1.91328 A16 2.12527 -0.00001 -0.00003 0.00003 -0.00001 2.12527 A17 1.91420 -0.00004 -0.00006 -0.00012 -0.00018 1.91402 A18 2.24306 0.00005 0.00006 0.00012 0.00019 2.24324 A19 2.04050 0.00001 -0.00001 -0.00008 -0.00008 2.04042 A20 2.11744 0.00005 0.00006 0.00028 0.00034 2.11778 A21 2.12524 -0.00006 -0.00006 -0.00020 -0.00026 2.12498 A22 2.12329 -0.00000 0.00015 -0.00005 0.00010 2.12339 A23 2.07121 0.00004 -0.00037 0.00043 0.00006 2.07127 A24 2.08868 -0.00004 0.00022 -0.00038 -0.00016 2.08853 A25 1.83447 0.00003 -0.00013 0.00020 0.00007 1.83454 A26 1.87635 0.00001 0.00012 -0.00016 -0.00004 1.87631 A27 1.90987 -0.00001 -0.00011 0.00005 -0.00006 1.90981 A28 1.90731 0.00001 -0.00007 0.00016 0.00010 1.90740 A29 1.91050 -0.00001 0.00007 -0.00012 -0.00005 1.91045 A30 1.90894 -0.00000 -0.00019 0.00019 0.00000 1.90894 A31 1.94942 -0.00000 0.00017 -0.00012 0.00006 1.94947 A32 1.83398 0.00000 -0.00008 0.00005 -0.00002 1.83396 A33 1.90254 0.00001 -0.00091 0.00044 -0.00049 1.90205 A34 1.82650 -0.00002 0.00110 -0.00029 0.00080 1.82730 A35 1.90033 -0.00001 -0.00101 0.00004 -0.00097 1.89936 A36 1.90595 0.00004 0.00068 0.00008 0.00077 1.90672 A37 1.94968 0.00007 0.00076 0.00049 0.00126 1.95094 A38 1.97424 -0.00005 -0.00089 -0.00047 -0.00137 1.97287 A39 1.90439 -0.00002 -0.00059 0.00014 -0.00045 1.90393 A40 1.76782 0.00002 0.00029 0.00035 0.00065 1.76847 A41 1.97605 -0.00003 0.00052 -0.00073 -0.00021 1.97584 A42 1.93503 0.00001 -0.00009 -0.00017 -0.00025 1.93477 A43 1.94066 -0.00000 -0.00107 0.00079 -0.00028 1.94038 A44 1.95217 -0.00001 -0.00056 0.00056 0.00000 1.95217 A45 1.89135 0.00001 0.00081 -0.00071 0.00011 1.89146 A46 1.81156 -0.00001 -0.00075 0.00006 -0.00069 1.81087 A47 1.99373 0.00001 0.00051 0.00055 0.00106 1.99480 A48 2.00115 0.00004 0.00056 -0.00018 0.00040 2.00156 A49 1.91635 -0.00007 -0.00067 0.00035 -0.00032 1.91603 A50 1.91240 -0.00003 -0.00007 -0.00068 -0.00075 1.91165 A51 1.96446 0.00011 0.00029 0.00065 0.00093 1.96539 A52 1.88597 0.00004 0.00070 -0.00020 0.00052 1.88649 A53 1.89270 -0.00001 -0.00010 0.00011 0.00001 1.89270 A54 1.89015 -0.00004 -0.00012 -0.00026 -0.00039 1.88976 D1 -1.85553 0.00002 -0.00726 0.00066 -0.00661 -1.86214 D2 1.25888 0.00002 -0.00688 0.00098 -0.00591 1.25297 D3 2.37287 0.00002 -0.00573 0.00032 -0.00540 2.36746 D4 -0.79591 0.00002 -0.00535 0.00064 -0.00470 -0.80061 D5 0.21218 -0.00001 -0.00568 -0.00021 -0.00589 0.20629 D6 -2.95659 -0.00001 -0.00530 0.00011 -0.00519 -2.96179 D7 -2.46367 -0.00004 -0.01135 -0.00126 -0.01262 -2.47628 D8 -0.31022 -0.00002 -0.01267 -0.00020 -0.01287 -0.32309 D9 1.74471 0.00002 -0.01283 -0.00016 -0.01299 1.73172 D10 2.76075 0.00004 0.00739 -0.00095 0.00646 2.76721 D11 -1.33093 0.00008 0.00792 -0.00078 0.00713 -1.32380 D12 0.64405 0.00001 0.00763 -0.00054 0.00712 0.65117 D13 2.83556 0.00006 0.00816 -0.00037 0.00778 2.84334 D14 -1.37980 -0.00000 0.00751 -0.00060 0.00693 -1.37288 D15 0.81170 0.00005 0.00804 -0.00043 0.00759 0.81929 D16 3.10805 0.00001 0.00084 -0.00013 0.00070 3.10875 D17 -0.02929 -0.00002 -0.00044 0.00005 -0.00040 -0.02969 D18 -0.00639 0.00001 0.00048 -0.00046 0.00001 -0.00638 D19 3.13945 -0.00002 -0.00080 -0.00029 -0.00109 3.13836 D20 -3.11382 0.00002 -0.00133 0.00150 0.00017 -3.11365 D21 0.03119 0.00002 0.00068 -0.00088 -0.00020 0.03098 D22 0.00025 0.00002 -0.00093 0.00182 0.00089 0.00113 D23 -3.13793 0.00002 0.00108 -0.00057 0.00051 -3.13742 D24 0.00594 -0.00001 -0.00035 -0.00023 -0.00058 0.00537 D25 3.10433 -0.00002 -0.00069 -0.00011 -0.00080 3.10354 D26 -3.13990 0.00001 0.00094 -0.00041 0.00053 -3.13937 D27 -0.04151 0.00000 0.00060 -0.00029 0.00031 -0.04120 D28 0.00082 -0.00000 0.00066 -0.00040 0.00026 0.00108 D29 3.10675 -0.00000 -0.00022 0.00031 0.00009 3.10684 D30 -3.10484 0.00001 0.00095 -0.00051 0.00044 -3.10440 D31 0.00109 0.00001 0.00006 0.00021 0.00027 0.00136 D32 2.99635 0.00000 -0.00002 -0.00035 -0.00037 2.99598 D33 -0.18418 -0.00001 -0.00033 -0.00024 -0.00057 -0.18474 D34 -0.00695 0.00002 -0.00105 0.00167 0.00062 -0.00633 D35 3.13422 -0.00001 -0.00142 0.00088 -0.00054 3.13368 D36 -3.10562 0.00003 0.00002 0.00081 0.00083 -3.10479 D37 0.03555 -0.00001 -0.00035 0.00002 -0.00033 0.03522 D38 0.18239 -0.00000 0.00023 -0.00009 0.00015 0.18254 D39 -2.99796 -0.00000 -0.00073 0.00069 -0.00004 -2.99800 D40 0.00639 -0.00003 0.00119 -0.00237 -0.00118 0.00520 D41 -3.13865 -0.00004 -0.00085 0.00004 -0.00081 -3.13946 D42 -3.13478 0.00001 0.00156 -0.00158 -0.00002 -3.13480 D43 0.00337 -0.00000 -0.00048 0.00084 0.00036 0.00372 D44 -0.29429 -0.00001 -0.00047 -0.00005 -0.00052 -0.29481 D45 -2.36773 -0.00000 -0.00056 0.00017 -0.00039 -2.36812 D46 1.77586 0.00000 -0.00065 0.00017 -0.00048 1.77538 D47 0.29479 0.00001 0.00051 0.00015 0.00066 0.29545 D48 2.36782 0.00000 0.00049 0.00004 0.00053 2.36835 D49 -1.77431 -0.00001 0.00062 -0.00006 0.00057 -1.77374 D50 -0.12817 0.00002 0.01260 0.00072 0.01332 -0.11485 D51 1.95869 0.00008 0.01359 0.00117 0.01475 1.97344 D52 -2.24669 0.00007 0.01268 0.00140 0.01408 -2.23261 D53 0.51259 -0.00001 -0.00752 -0.00103 -0.00856 0.50403 D54 2.59174 -0.00001 -0.00838 -0.00022 -0.00860 2.58314 D55 -1.56147 -0.00001 -0.00700 -0.00179 -0.00880 -1.57027 D56 -1.54082 -0.00002 -0.00735 -0.00116 -0.00852 -1.54933 D57 0.53834 -0.00002 -0.00821 -0.00035 -0.00856 0.52978 D58 2.66831 -0.00002 -0.00683 -0.00192 -0.00876 2.65956 D59 2.58545 -0.00000 -0.00649 -0.00136 -0.00785 2.57760 D60 -1.61858 -0.00001 -0.00734 -0.00056 -0.00790 -1.62647 D61 0.51139 -0.00001 -0.00596 -0.00213 -0.00809 0.50330 D62 -0.70363 -0.00001 0.00013 0.00090 0.00102 -0.70261 D63 -2.89040 -0.00005 -0.00033 0.00026 -0.00007 -2.89046 D64 -2.80796 0.00001 -0.00015 0.00118 0.00103 -2.80693 D65 1.28846 -0.00002 -0.00061 0.00055 -0.00006 1.28840 D66 1.35807 0.00001 -0.00006 0.00115 0.00109 1.35915 D67 -0.82870 -0.00002 -0.00052 0.00051 0.00000 -0.82870 D68 1.03354 0.00004 0.01517 0.00005 0.01522 1.04876 D69 3.10232 0.00003 0.01563 -0.00039 0.01521 3.11753 D70 -1.07666 0.00003 0.01559 -0.00076 0.01481 -1.06185 D71 3.12142 0.00007 0.01497 0.00043 0.01543 3.13685 D72 -1.09299 0.00006 0.01542 -0.00001 0.01542 -1.07757 D73 1.01122 0.00006 0.01538 -0.00038 0.01502 1.02625 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.042230 0.001800 NO RMS Displacement 0.007224 0.001200 NO Predicted change in Energy=-3.051694D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.346170 0.102023 -0.093335 2 6 0 0.349755 -0.042778 1.409903 3 6 0 1.310972 0.651197 2.161527 4 6 0 1.255892 0.524238 3.530264 5 6 0 0.299550 -0.258962 4.155083 6 6 0 -0.648824 -0.955177 3.438528 7 6 0 -0.608252 -0.829651 2.045664 8 1 0 -1.333588 -1.355656 1.439302 9 1 0 -1.388382 -1.570836 3.933524 10 8 0 0.503148 -0.241032 5.515181 11 6 0 1.477208 0.786954 5.733566 12 8 0 2.100232 1.064415 4.474541 13 1 0 2.226851 0.431554 6.438763 14 1 0 0.974481 1.690734 6.097619 15 1 0 2.064392 1.264755 1.683196 16 8 0 -0.752010 0.910149 -0.524184 17 6 0 -1.279529 0.368735 -1.744914 18 6 0 -0.311038 -0.745444 -2.124103 19 7 0 0.178504 -1.157746 -0.813589 20 6 0 1.367398 -1.990689 -0.845016 21 1 0 1.665371 -2.247202 0.172363 22 1 0 1.149448 -2.917547 -1.378083 23 1 0 2.218923 -1.496255 -1.344197 24 1 0 -0.792706 -1.575586 -2.644181 25 1 0 0.501969 -0.358870 -2.763567 26 1 0 -2.285685 -0.015417 -1.554829 27 1 0 -1.335314 1.160177 -2.495211 28 1 0 1.283615 0.605190 -0.402832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510200 0.000000 3 C 2.513332 1.403737 0.000000 4 C 3.759832 2.374558 1.375716 0.000000 5 C 4.263982 2.754137 2.413634 1.385060 0.000000 6 C 3.818604 2.438227 2.837599 2.413509 1.377527 7 C 2.520765 1.393248 2.426882 2.740818 2.366314 8 H 2.700998 2.134984 3.397465 3.822503 3.353408 9 H 4.692837 3.424141 3.919683 3.397666 2.149236 10 O 5.621190 4.112923 3.563095 2.256580 1.375368 11 C 5.975045 4.544631 3.578482 2.229919 2.229894 12 O 4.986825 3.698926 2.478652 1.377083 2.257395 13 H 6.805429 5.388684 4.379706 3.067689 3.067001 14 H 6.422359 5.036867 4.084934 2.833940 2.833777 15 H 2.731355 2.173548 1.083003 2.147953 3.398030 16 O 1.429929 2.421291 3.396468 4.540831 4.936410 17 C 2.332755 3.574463 4.695824 5.854917 6.139826 18 C 2.296549 3.663275 4.790422 6.003268 6.327532 19 N 1.460786 2.493270 3.661431 4.781098 5.050759 20 C 2.446910 3.148747 4.002755 5.047808 5.398163 21 H 2.707350 2.849883 3.533142 4.373106 4.656246 22 H 3.378407 4.083708 5.029003 5.995756 6.197284 23 H 2.761585 3.632003 4.210229 5.363785 5.954575 24 H 3.258562 4.482222 5.699023 6.835919 7.011171 25 H 2.714191 4.188190 5.092276 6.400046 6.922332 26 H 3.012709 3.966854 5.214558 6.220303 6.272627 27 H 3.117064 4.420008 5.380251 6.589774 6.993794 28 H 1.108048 2.139618 2.564918 3.934027 4.742335 6 7 8 9 10 6 C 0.000000 7 C 1.399097 0.000000 8 H 2.150858 1.081882 0.000000 9 H 1.082129 2.173010 2.504086 0.000000 10 O 2.479824 3.690423 4.607469 2.801410 0.000000 11 C 3.580815 4.534664 5.561660 4.124431 1.432914 12 O 3.565021 4.101562 5.182715 4.405413 2.310368 13 H 4.381089 5.378454 6.392610 4.832773 2.067978 14 H 4.087387 5.027497 6.025578 4.572118 2.071983 15 H 3.920565 3.414813 4.297942 5.002619 4.403293 16 O 4.381002 3.106717 3.054077 5.141149 6.274916 17 C 5.386892 4.031777 3.621558 6.001537 7.500582 18 C 5.576822 4.181194 3.757103 6.207800 7.699089 19 N 4.336589 2.983615 2.720498 5.016060 6.403053 20 C 4.846254 3.688797 3.593980 5.532182 6.652843 21 H 4.206264 3.269261 3.375462 4.891749 5.824189 22 H 5.503128 4.378454 4.067263 6.038823 7.422838 23 H 5.602784 4.464128 4.515304 6.393164 7.181262 24 H 6.115959 4.752378 4.125016 6.604624 8.368719 25 H 6.336078 4.958118 4.693289 7.063520 8.279587 26 H 5.338171 4.054665 3.415779 5.774642 7.603520 27 H 6.336817 5.010747 4.670098 6.984975 8.337248 28 H 4.574397 3.410728 3.753415 5.538830 6.028938 11 12 13 14 15 11 C 0.000000 12 O 1.431883 0.000000 13 H 1.088842 2.067538 0.000000 14 H 1.096397 2.072191 1.808410 0.000000 15 H 4.120508 2.798755 4.830739 4.566892 0.000000 16 O 6.644097 5.757285 7.588498 6.887551 3.595885 17 C 7.981364 7.112551 8.903439 8.266412 4.872022 18 C 8.202989 7.254785 9.008267 8.670884 4.917224 19 N 6.952247 6.049409 7.701832 7.517461 3.957148 20 C 7.141785 6.178057 7.723947 7.868128 4.180379 21 H 6.337862 5.446526 6.838038 7.147960 3.843914 22 H 8.025355 7.142354 8.572069 8.783678 5.263098 23 H 7.473815 6.358366 8.018165 8.190614 4.100263 24 H 8.995597 8.124955 9.779889 9.497941 5.912422 25 H 8.629327 7.547873 9.395897 9.107402 4.985080 26 H 8.241594 7.533632 9.190228 8.491148 5.571967 27 H 8.704157 7.771074 9.645507 8.913662 5.387766 28 H 6.142142 4.966540 6.908493 6.597715 2.322962 16 17 18 19 20 16 O 0.000000 17 C 1.435823 0.000000 18 C 2.344181 1.524190 0.000000 19 N 2.286002 2.307244 1.458455 0.000000 20 C 3.606894 3.658268 2.450274 1.451981 0.000000 21 H 4.037051 4.380813 3.381601 2.090404 1.090709 22 H 4.358434 4.102944 2.721690 2.087650 1.091205 23 H 3.910198 3.984713 2.751849 2.135285 1.103967 24 H 3.267250 2.196830 1.091614 2.113979 2.841717 25 H 2.863164 2.177338 1.104235 2.131959 2.663201 26 H 2.066655 1.093644 2.180882 2.815419 4.213140 27 H 2.070677 1.091988 2.195052 3.239177 4.467186 28 H 2.061916 2.902896 2.707379 2.120833 2.634602 21 22 23 24 25 21 H 0.000000 22 H 1.766189 0.000000 23 H 1.780532 1.779044 0.000000 24 H 3.798176 2.678773 3.281184 0.000000 25 H 3.679537 2.980876 2.501237 1.780684 0.000000 26 H 4.855400 4.500415 4.746446 2.418636 3.057782 27 H 5.265957 4.904065 4.584111 2.793030 2.398985 28 H 2.934745 3.657702 2.485365 3.753736 2.667105 26 27 28 26 H 0.000000 27 H 1.780322 0.000000 28 H 3.801599 3.397771 0.000000 Stoichiometry C11H13NO3 Framework group C1[X(C11H13NO3)] Deg. of freedom 78 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 -1.685317 0.328165 0.451632 2 6 0 -0.243139 0.020754 0.125556 3 6 0 0.767635 0.833659 0.662212 4 6 0 2.069922 0.496844 0.373772 5 6 0 2.385691 -0.594408 -0.418597 6 6 0 1.411225 -1.401960 -0.962524 7 6 0 0.082450 -1.074487 -0.671676 8 1 0 -0.718658 -1.680024 -1.074191 9 1 0 1.665577 -2.248612 -1.586613 10 8 0 3.749578 -0.671097 -0.578503 11 6 0 4.288676 0.274949 0.352955 12 8 0 3.224643 1.150627 0.741939 13 1 0 5.074834 0.852110 -0.131213 14 1 0 4.662032 -0.258082 1.235321 15 1 0 0.531928 1.690410 1.281338 16 8 0 -2.214135 -0.629330 1.372639 17 6 0 -3.575191 -0.916958 1.017132 18 6 0 -3.899122 0.067216 -0.100734 19 7 0 -2.583580 0.264736 -0.698583 20 6 0 -2.489278 1.404080 -1.593710 21 1 0 -1.475815 1.479434 -1.989768 22 1 0 -3.171860 1.265502 -2.433714 23 1 0 -2.741559 2.356727 -1.096154 24 1 0 -4.608340 -0.328516 -0.830137 25 1 0 -4.309452 1.006775 0.309380 26 1 0 -3.639196 -1.954041 0.675929 27 1 0 -4.211194 -0.790192 1.895692 28 1 0 -1.735233 1.326628 0.929492 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6810766 0.3024572 0.3011115 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 513 symmetry adapted cartesian basis functions of A symmetry. There are 483 symmetry adapted basis functions of A symmetry. 483 basis functions, 734 primitive gaussians, 513 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1003.8292503226 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 483 RedAO= T EigKep= 1.02D-06 NBF= 483 NBsUse= 482 1.00D-06 EigRej= 4.34D-07 NBFU= 482 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385381/Gau-570390.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999978 -0.006667 0.000235 0.000198 Ang= -0.76 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) = -707.583418588 A.U. after 10 cycles NFock= 10 Conv=0.27D-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 -0.000073154 -0.000088197 -0.000106882 2 6 -0.000008740 -0.000039672 0.000009965 3 6 0.000015701 0.000015458 0.000080013 4 6 0.000019553 0.000037849 -0.000049495 5 6 -0.000028099 -0.000049333 0.000044411 6 6 0.000047740 0.000022881 0.000076124 7 6 -0.000009553 0.000053020 -0.000077280 8 1 -0.000010629 -0.000024691 0.000013760 9 1 -0.000003825 -0.000001289 -0.000024571 10 8 0.000016795 0.000025804 -0.000036411 11 6 -0.000010067 -0.000021892 -0.000029930 12 8 -0.000020537 -0.000013571 0.000000104 13 1 0.000000354 0.000004037 0.000006409 14 1 0.000000438 0.000003690 0.000008254 15 1 -0.000011773 0.000001307 -0.000021942 16 8 -0.000054538 -0.000051071 0.000026059 17 6 -0.000008256 0.000048574 0.000080584 18 6 0.000068464 -0.000003080 0.000080819 19 7 0.000037088 0.000144391 -0.000057320 20 6 -0.000040457 -0.000024989 0.000043600 21 1 0.000025340 0.000003114 -0.000005403 22 1 0.000012780 -0.000009341 0.000003515 23 1 -0.000007772 -0.000008077 -0.000013685 24 1 -0.000010468 -0.000012025 -0.000009736 25 1 -0.000002766 -0.000016079 -0.000012994 26 1 -0.000003114 0.000019919 -0.000015396 27 1 0.000019295 -0.000009670 -0.000021655 28 1 0.000040199 -0.000007070 0.000009083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144391 RMS 0.000039070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100403 RMS 0.000018690 Search for a local minimum. Step number 16 out of a maximum of 167 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 11 12 13 14 15 16 DE= -5.76D-06 DEPred=-3.05D-06 R= 1.89D+00 TightC=F SS= 1.41D+00 RLast= 6.03D-02 DXNew= 5.0454D+00 1.8093D-01 Trust test= 1.89D+00 RLast= 6.03D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00124 0.00333 0.00614 0.00894 0.01507 Eigenvalues --- 0.01642 0.02091 0.02126 0.02197 0.02224 Eigenvalues --- 0.02243 0.02272 0.02309 0.02353 0.02775 Eigenvalues --- 0.03915 0.04502 0.05577 0.05885 0.06094 Eigenvalues --- 0.06326 0.07591 0.07657 0.08168 0.08192 Eigenvalues --- 0.08710 0.08853 0.10019 0.11142 0.11627 Eigenvalues --- 0.11690 0.11919 0.14110 0.15592 0.15883 Eigenvalues --- 0.16000 0.16038 0.16138 0.17210 0.18634 Eigenvalues --- 0.22170 0.22500 0.22945 0.23630 0.23787 Eigenvalues --- 0.24680 0.24839 0.26459 0.26855 0.32105 Eigenvalues --- 0.33765 0.33928 0.34094 0.34379 0.34442 Eigenvalues --- 0.34551 0.34660 0.34782 0.34918 0.34928 Eigenvalues --- 0.34999 0.35601 0.35752 0.35932 0.36460 Eigenvalues --- 0.37260 0.37523 0.39307 0.39887 0.41789 Eigenvalues --- 0.42269 0.43523 0.46795 0.46824 0.47332 Eigenvalues --- 0.48854 0.49543 0.49684 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-9.16778265D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21365 0.00452 -0.35498 -0.10527 0.17461 RFO-DIIS coefs: 0.08379 -0.00384 -0.01687 0.02109 -0.01669 Iteration 1 RMS(Cart)= 0.00206773 RMS(Int)= 0.00000486 Iteration 2 RMS(Cart)= 0.00000579 RMS(Int)= 0.00000353 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85386 -0.00000 0.00004 -0.00011 -0.00007 2.85379 R2 2.70217 -0.00001 -0.00001 -0.00016 -0.00017 2.70200 R3 2.76048 -0.00010 -0.00006 -0.00046 -0.00051 2.75998 R4 2.09391 0.00003 -0.00008 0.00020 0.00011 2.09402 R5 2.65268 0.00002 0.00032 -0.00019 0.00014 2.65282 R6 2.63286 -0.00003 -0.00032 0.00012 -0.00020 2.63266 R7 2.59973 -0.00005 -0.00013 -0.00005 -0.00018 2.59955 R8 2.04658 0.00000 -0.00004 0.00003 -0.00000 2.04658 R9 2.61738 0.00002 0.00030 -0.00013 0.00017 2.61756 R10 2.60231 -0.00002 -0.00004 -0.00003 -0.00007 2.60225 R11 2.60315 -0.00003 -0.00024 0.00008 -0.00017 2.60298 R12 2.59907 -0.00004 0.00006 -0.00013 -0.00008 2.59899 R13 2.64391 0.00004 0.00021 0.00000 0.00021 2.64412 R14 2.04493 -0.00001 0.00003 -0.00005 -0.00003 2.04490 R15 2.04446 0.00001 0.00001 0.00002 0.00004 2.04450 R16 2.70781 -0.00002 -0.00003 -0.00006 -0.00009 2.70773 R17 2.70587 -0.00001 0.00001 -0.00005 -0.00005 2.70582 R18 2.05761 0.00000 -0.00000 0.00001 0.00001 2.05762 R19 2.07189 0.00001 -0.00002 0.00003 0.00001 2.07190 R20 2.71331 -0.00006 0.00013 -0.00023 -0.00011 2.71320 R21 2.88030 0.00003 0.00023 0.00029 0.00052 2.88082 R22 2.06669 -0.00001 -0.00009 0.00000 -0.00009 2.06660 R23 2.06356 0.00001 0.00013 -0.00004 0.00009 2.06365 R24 2.75608 -0.00007 0.00023 -0.00051 -0.00027 2.75581 R25 2.06285 0.00002 -0.00005 0.00009 0.00004 2.06289 R26 2.08670 0.00000 -0.00009 0.00006 -0.00003 2.08667 R27 2.74385 0.00001 0.00032 -0.00031 0.00001 2.74386 R28 2.06114 0.00000 -0.00003 0.00001 -0.00002 2.06112 R29 2.06208 0.00000 0.00000 0.00001 0.00001 2.06209 R30 2.08619 -0.00000 -0.00016 0.00015 -0.00002 2.08618 A1 1.93471 -0.00003 -0.00015 -0.00015 -0.00030 1.93441 A2 1.99147 0.00001 0.00013 0.00007 0.00020 1.99166 A3 1.89606 -0.00002 0.00023 -0.00042 -0.00019 1.89587 A4 1.82417 0.00003 -0.00041 0.00017 -0.00024 1.82393 A5 1.88489 0.00002 -0.00002 0.00049 0.00047 1.88536 A6 1.92943 -0.00001 0.00019 -0.00010 0.00009 1.92952 A7 2.07968 -0.00004 0.00025 -0.00031 -0.00007 2.07961 A8 2.10219 0.00004 -0.00019 0.00024 0.00004 2.10222 A9 2.10102 0.00000 -0.00003 0.00006 0.00003 2.10104 A10 2.04844 0.00001 -0.00010 0.00009 -0.00001 2.04843 A11 2.11760 -0.00003 0.00044 -0.00047 -0.00003 2.11757 A12 2.11714 0.00002 -0.00034 0.00037 0.00003 2.11718 A13 2.12781 0.00000 0.00008 -0.00005 0.00004 2.12785 A14 2.24143 0.00000 -0.00003 0.00002 -0.00001 2.24142 A15 1.91328 -0.00001 -0.00006 0.00002 -0.00004 1.91325 A16 2.12527 -0.00001 -0.00004 -0.00002 -0.00006 2.12521 A17 1.91402 -0.00000 -0.00006 0.00000 -0.00006 1.91396 A18 2.24324 0.00001 0.00010 0.00003 0.00013 2.24337 A19 2.04042 0.00002 -0.00005 0.00009 0.00005 2.04047 A20 2.11778 0.00002 0.00015 0.00008 0.00023 2.11801 A21 2.12498 -0.00003 -0.00010 -0.00017 -0.00028 2.12471 A22 2.12339 -0.00002 0.00014 -0.00018 -0.00005 2.12334 A23 2.07127 0.00004 -0.00011 0.00032 0.00021 2.07148 A24 2.08853 -0.00001 -0.00002 -0.00014 -0.00016 2.08836 A25 1.83454 0.00001 0.00003 0.00003 0.00006 1.83460 A26 1.87631 0.00000 0.00002 -0.00002 -0.00000 1.87631 A27 1.90981 0.00000 -0.00003 0.00004 0.00001 1.90981 A28 1.90740 -0.00000 0.00001 0.00000 0.00001 1.90741 A29 1.91045 0.00000 0.00000 0.00001 0.00001 1.91046 A30 1.90894 0.00000 -0.00005 0.00008 0.00003 1.90897 A31 1.94947 -0.00001 0.00005 -0.00011 -0.00006 1.94941 A32 1.83396 0.00000 0.00006 -0.00003 0.00003 1.83399 A33 1.90205 -0.00002 -0.00007 -0.00014 -0.00024 1.90181 A34 1.82730 -0.00001 0.00046 -0.00012 0.00032 1.82763 A35 1.89936 0.00000 -0.00044 0.00014 -0.00030 1.89907 A36 1.90672 0.00002 0.00033 -0.00000 0.00034 1.90706 A37 1.95094 0.00001 0.00046 0.00001 0.00048 1.95141 A38 1.97287 -0.00002 -0.00056 -0.00010 -0.00066 1.97222 A39 1.90393 -0.00000 -0.00023 0.00007 -0.00016 1.90377 A40 1.76847 0.00000 0.00036 0.00001 0.00037 1.76884 A41 1.97584 -0.00001 -0.00002 -0.00016 -0.00018 1.97566 A42 1.93477 0.00001 -0.00032 0.00032 -0.00000 1.93477 A43 1.94038 0.00001 -0.00018 0.00009 -0.00008 1.94030 A44 1.95217 -0.00000 0.00003 0.00005 0.00008 1.95225 A45 1.89146 -0.00001 0.00013 -0.00028 -0.00016 1.89130 A46 1.81087 -0.00000 0.00003 -0.00009 -0.00005 1.81082 A47 1.99480 0.00002 0.00109 -0.00022 0.00088 1.99567 A48 2.00156 0.00000 0.00079 -0.00027 0.00053 2.00209 A49 1.91603 0.00003 0.00027 -0.00016 0.00012 1.91615 A50 1.91165 0.00002 0.00017 -0.00014 0.00003 1.91168 A51 1.96539 -0.00001 0.00018 -0.00001 0.00017 1.96556 A52 1.88649 -0.00001 -0.00001 0.00009 0.00008 1.88657 A53 1.89270 -0.00001 -0.00036 0.00020 -0.00015 1.89255 A54 1.88976 -0.00001 -0.00028 0.00003 -0.00026 1.88951 D1 -1.86214 0.00002 -0.00167 0.00026 -0.00141 -1.86354 D2 1.25297 0.00002 -0.00168 0.00008 -0.00159 1.25138 D3 2.36746 -0.00000 -0.00113 0.00010 -0.00102 2.36644 D4 -0.80061 -0.00001 -0.00114 -0.00007 -0.00121 -0.80182 D5 0.20629 0.00001 -0.00164 0.00052 -0.00113 0.20516 D6 -2.96179 0.00001 -0.00165 0.00034 -0.00132 -2.96310 D7 -2.47628 -0.00003 -0.00432 -0.00040 -0.00472 -2.48100 D8 -0.32309 -0.00001 -0.00450 -0.00030 -0.00480 -0.32789 D9 1.73172 0.00000 -0.00449 -0.00011 -0.00460 1.72712 D10 2.76721 0.00001 0.00156 0.00030 0.00187 2.76908 D11 -1.32380 0.00001 0.00328 -0.00024 0.00304 -1.32076 D12 0.65117 0.00002 0.00195 0.00033 0.00228 0.65345 D13 2.84334 0.00002 0.00367 -0.00021 0.00346 2.84680 D14 -1.37288 -0.00001 0.00211 -0.00029 0.00182 -1.37106 D15 0.81929 -0.00001 0.00383 -0.00083 0.00299 0.82229 D16 3.10875 0.00000 0.00011 0.00001 0.00013 3.10889 D17 -0.02969 0.00000 -0.00030 0.00046 0.00017 -0.02952 D18 -0.00638 0.00001 0.00014 0.00018 0.00032 -0.00606 D19 3.13836 0.00001 -0.00028 0.00064 0.00036 3.13872 D20 -3.11365 -0.00001 -0.00022 -0.00013 -0.00035 -3.11400 D21 0.03098 0.00001 0.00003 0.00008 0.00011 0.03109 D22 0.00113 -0.00001 -0.00023 -0.00031 -0.00054 0.00060 D23 -3.13742 0.00000 0.00003 -0.00011 -0.00008 -3.13750 D24 0.00537 0.00000 -0.00010 0.00018 0.00008 0.00544 D25 3.10354 -0.00000 -0.00018 0.00011 -0.00007 3.10346 D26 -3.13937 0.00000 0.00032 -0.00028 0.00004 -3.13933 D27 -0.04120 -0.00000 0.00024 -0.00035 -0.00011 -0.04131 D28 0.00108 -0.00001 0.00015 -0.00043 -0.00028 0.00080 D29 3.10684 -0.00000 -0.00004 -0.00006 -0.00010 3.10674 D30 -3.10440 -0.00000 0.00022 -0.00037 -0.00015 -3.10456 D31 0.00136 0.00000 0.00003 -0.00001 0.00002 0.00138 D32 2.99598 0.00000 0.00002 0.00008 0.00010 2.99608 D33 -0.18474 0.00000 -0.00005 0.00002 -0.00003 -0.18477 D34 -0.00633 0.00000 -0.00022 0.00029 0.00007 -0.00626 D35 3.13368 0.00000 -0.00040 0.00048 0.00008 3.13376 D36 -3.10479 -0.00000 0.00001 -0.00015 -0.00013 -3.10492 D37 0.03522 -0.00000 -0.00017 0.00004 -0.00012 0.03510 D38 0.18254 -0.00000 0.00001 -0.00001 0.00000 0.18254 D39 -2.99800 0.00000 -0.00020 0.00039 0.00019 -2.99781 D40 0.00520 0.00001 0.00026 0.00007 0.00033 0.00554 D41 -3.13946 -0.00001 0.00000 -0.00013 -0.00013 -3.13959 D42 -3.13480 0.00001 0.00044 -0.00012 0.00032 -3.13448 D43 0.00372 -0.00001 0.00018 -0.00033 -0.00014 0.00358 D44 -0.29481 -0.00000 -0.00005 0.00002 -0.00003 -0.29484 D45 -2.36812 -0.00000 -0.00005 -0.00000 -0.00005 -2.36817 D46 1.77538 0.00000 -0.00009 0.00011 0.00001 1.77539 D47 0.29545 -0.00000 0.00007 -0.00004 0.00004 0.29549 D48 2.36835 0.00000 0.00005 0.00001 0.00005 2.36840 D49 -1.77374 -0.00000 0.00008 -0.00007 0.00001 -1.77374 D50 -0.11485 0.00001 0.00515 0.00022 0.00537 -0.10948 D51 1.97344 0.00002 0.00572 0.00024 0.00596 1.97940 D52 -2.23261 0.00003 0.00538 0.00041 0.00579 -2.22682 D53 0.50403 -0.00001 -0.00382 -0.00003 -0.00385 0.50018 D54 2.58314 -0.00000 -0.00382 0.00001 -0.00381 2.57933 D55 -1.57027 -0.00001 -0.00391 -0.00024 -0.00415 -1.57442 D56 -1.54933 -0.00001 -0.00380 -0.00014 -0.00393 -1.55326 D57 0.52978 -0.00000 -0.00380 -0.00009 -0.00389 0.52589 D58 2.65956 -0.00001 -0.00389 -0.00034 -0.00422 2.65533 D59 2.57760 -0.00000 -0.00343 -0.00016 -0.00359 2.57401 D60 -1.62647 0.00000 -0.00343 -0.00012 -0.00354 -1.63002 D61 0.50330 -0.00000 -0.00352 -0.00036 -0.00388 0.49942 D62 -0.70261 0.00000 0.00115 -0.00012 0.00103 -0.70158 D63 -2.89046 -0.00002 -0.00076 0.00039 -0.00037 -2.89083 D64 -2.80693 0.00001 0.00105 0.00002 0.00107 -2.80586 D65 1.28840 -0.00001 -0.00086 0.00053 -0.00033 1.28807 D66 1.35915 0.00001 0.00099 0.00028 0.00127 1.36043 D67 -0.82870 -0.00000 -0.00092 0.00079 -0.00013 -0.82882 D68 1.04876 -0.00002 -0.00162 0.00013 -0.00149 1.04727 D69 3.11753 -0.00001 -0.00136 0.00006 -0.00130 3.11622 D70 -1.06185 -0.00002 -0.00148 -0.00001 -0.00149 -1.06334 D71 3.13685 -0.00001 -0.00009 -0.00037 -0.00046 3.13639 D72 -1.07757 0.00000 0.00017 -0.00044 -0.00027 -1.07784 D73 1.02625 -0.00001 0.00005 -0.00051 -0.00046 1.02578 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.012483 0.001800 NO RMS Displacement 0.002067 0.001200 NO Predicted change in Energy=-2.244762D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.344038 0.102229 -0.093100 2 6 0 0.348551 -0.042813 1.410072 3 6 0 1.309806 0.651755 2.161236 4 6 0 1.255738 0.524466 3.529889 5 6 0 0.300409 -0.259691 4.155259 6 6 0 -0.647993 -0.956219 3.439217 7 6 0 -0.608620 -0.830181 2.046251 8 1 0 -1.334107 -1.356631 1.440422 9 1 0 -1.386860 -1.572593 3.934325 10 8 0 0.505071 -0.241910 5.515158 11 6 0 1.478464 0.786742 5.733076 12 8 0 2.100335 1.064993 4.473684 13 1 0 2.228896 0.431760 6.437649 14 1 0 0.975319 1.690039 6.097770 15 1 0 2.062413 1.265993 1.682504 16 8 0 -0.756043 0.908152 -0.522922 17 6 0 -1.278966 0.369519 -1.746787 18 6 0 -0.310047 -0.745169 -2.124482 19 7 0 0.178216 -1.157328 -0.813605 20 6 0 1.366705 -1.990928 -0.843118 21 1 0 1.663680 -2.246698 0.174727 22 1 0 1.148857 -2.918111 -1.375675 23 1 0 2.219061 -1.497572 -1.341930 24 1 0 -0.791434 -1.575356 -2.644791 25 1 0 0.503565 -0.359055 -2.763427 26 1 0 -2.286428 -0.013387 -1.561434 27 1 0 -1.330629 1.162098 -2.496249 28 1 0 1.280556 0.607166 -0.402741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510161 0.000000 3 C 2.513308 1.403810 0.000000 4 C 3.759725 2.374535 1.375622 0.000000 5 C 4.263971 2.754161 2.413657 1.385151 0.000000 6 C 3.818600 2.438204 2.837568 2.413471 1.377438 7 C 2.520669 1.393143 2.426873 2.740817 2.366370 8 H 2.701136 2.135036 3.397567 3.822525 3.353396 9 H 4.692674 3.423993 3.919639 3.397727 2.149279 10 O 5.621114 4.112890 3.563008 2.256574 1.375328 11 C 5.974932 4.544582 3.578367 2.229895 2.229875 12 O 4.986684 3.698878 2.478532 1.377049 2.257413 13 H 6.805290 5.388641 4.379593 3.067687 3.066997 14 H 6.422346 5.036877 4.084877 2.833939 2.833778 15 H 2.731287 2.173595 1.083001 2.147887 3.398071 16 O 1.429838 2.420936 3.396789 4.540898 4.936125 17 C 2.332437 3.575555 4.696173 5.855941 6.142026 18 C 2.296175 3.663349 4.789853 6.002963 6.327993 19 N 1.460516 2.493170 3.661005 4.780735 5.050772 20 C 2.447383 3.147802 4.001644 5.046059 5.396104 21 H 2.707517 2.848289 3.531639 4.370684 4.653100 22 H 3.378637 4.082672 5.027881 5.993940 6.195021 23 H 2.763087 3.631618 4.209338 5.362019 5.952534 24 H 3.258023 4.482206 5.698519 6.835703 7.011688 25 H 2.714567 4.188333 5.091568 6.399390 6.922381 26 H 3.014751 3.971629 5.218581 6.225576 6.279568 27 H 3.114956 4.419367 5.378151 6.588642 6.994592 28 H 1.108108 2.139485 2.564531 3.933577 4.742098 6 7 8 9 10 6 C 0.000000 7 C 1.399210 0.000000 8 H 2.150875 1.081901 0.000000 9 H 1.082115 2.172937 2.503793 0.000000 10 O 2.479783 3.690485 4.607456 2.801633 0.000000 11 C 3.580715 4.534649 5.561608 4.124566 1.432867 12 O 3.564930 4.101531 5.182696 4.405485 2.310309 13 H 4.381047 5.378510 6.392623 4.832986 2.067945 14 H 4.087264 5.027443 6.025491 4.572215 2.071955 15 H 3.920531 3.414773 4.298036 5.002575 4.403217 16 O 4.380194 3.105509 3.052560 5.139949 6.274668 17 C 5.389837 4.034326 3.625042 6.004871 7.502831 18 C 5.577947 4.182271 3.759139 6.209130 7.699466 19 N 4.336999 2.984110 2.721669 5.016448 6.402973 20 C 4.844380 3.687505 3.593226 5.530017 6.650499 21 H 4.203101 3.266874 3.373564 4.888230 5.820803 22 H 5.500988 4.376957 4.066169 6.036255 7.420248 23 H 5.601109 4.463290 4.515124 6.391178 7.178725 24 H 6.117112 4.753376 4.126899 6.606005 8.369215 25 H 6.336835 4.959024 4.695161 7.064436 8.279413 26 H 5.346019 4.061723 3.423793 5.783055 7.610706 27 H 6.339007 5.012462 4.673476 6.988131 8.338085 28 H 4.574288 3.410647 3.753693 5.538646 6.028584 11 12 13 14 15 11 C 0.000000 12 O 1.431857 0.000000 13 H 1.088846 2.067528 0.000000 14 H 1.096404 2.072196 1.808381 0.000000 15 H 4.120414 2.798665 4.830639 4.566855 0.000000 16 O 6.644191 5.757567 7.588568 6.887854 3.596617 17 C 7.982847 7.113201 8.904716 8.268171 4.871193 18 C 8.202850 7.254132 9.007857 8.671092 4.915942 19 N 6.951913 6.048858 7.701376 7.517312 3.956418 20 C 7.139627 6.176184 7.721552 7.866297 4.179750 21 H 6.334928 5.444171 6.835042 7.145220 3.843354 22 H 8.023025 7.140408 8.569490 8.781659 5.262487 23 H 7.471432 6.356273 8.015253 8.188828 4.099882 24 H 8.995588 8.124436 9.779654 9.498241 5.911276 25 H 8.628664 7.546745 9.394784 9.107258 4.983682 26 H 8.247697 7.538518 9.196285 8.497298 5.574260 27 H 8.703659 7.769229 9.644592 8.913657 5.383819 28 H 6.141634 4.966001 6.908043 6.597153 2.322412 16 17 18 19 20 16 O 0.000000 17 C 1.435764 0.000000 18 C 2.344649 1.524463 0.000000 19 N 2.285507 2.307697 1.458312 0.000000 20 C 3.607388 3.658948 2.450573 1.451987 0.000000 21 H 4.036688 4.381321 3.381797 2.090486 1.090697 22 H 4.358454 4.103725 2.722276 2.087684 1.091212 23 H 3.912739 3.985741 2.752251 2.135402 1.103958 24 H 3.266710 2.196961 1.091634 2.113814 2.841881 25 H 2.865709 2.177566 1.104219 2.131876 2.663758 26 H 2.066354 1.093596 2.181424 2.818212 4.215688 27 H 2.070907 1.092036 2.194873 3.238462 4.466545 28 H 2.062225 2.900705 2.706145 2.120707 2.636559 21 22 23 24 25 21 H 0.000000 22 H 1.766235 0.000000 23 H 1.780417 1.778877 0.000000 24 H 3.798416 2.679248 3.281245 0.000000 25 H 3.679920 2.981782 2.501959 1.780586 0.000000 26 H 4.858528 4.502567 4.748728 2.418350 3.057504 27 H 5.264968 4.904247 4.583295 2.794003 2.397824 28 H 2.936799 3.659442 2.488531 3.752776 2.666484 26 27 28 26 H 0.000000 27 H 1.780222 0.000000 28 H 3.801451 3.392494 0.000000 Stoichiometry C11H13NO3 Framework group C1[X(C11H13NO3)] Deg. of freedom 78 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 -1.685440 0.326295 0.452128 2 6 0 -0.243207 0.019703 0.125706 3 6 0 0.767338 0.832034 0.663849 4 6 0 2.069654 0.496125 0.374927 5 6 0 2.385863 -0.593681 -0.419415 6 6 0 1.411717 -1.400653 -0.964549 7 6 0 0.082718 -1.074219 -0.673017 8 1 0 -0.718061 -1.679473 -1.076665 9 1 0 1.666091 -2.246204 -1.590096 10 8 0 3.749750 -0.669510 -0.579379 11 6 0 4.288462 0.275057 0.353729 12 8 0 3.224121 1.149651 0.744214 13 1 0 5.074444 0.853345 -0.129386 14 1 0 4.662030 -0.259388 1.235158 15 1 0 0.531305 1.687622 1.284451 16 8 0 -2.214306 -0.634003 1.370040 17 6 0 -3.577160 -0.915737 1.016943 18 6 0 -3.899205 0.069582 -0.100831 19 7 0 -2.583406 0.265955 -0.698144 20 6 0 -2.486985 1.405238 -1.593133 21 1 0 -1.473092 1.479624 -1.988239 22 1 0 -3.169009 1.267546 -2.433744 23 1 0 -2.738709 2.358219 -1.095955 24 1 0 -4.608594 -0.325015 -0.830711 25 1 0 -4.308786 1.009363 0.309479 26 1 0 -3.646078 -1.952778 0.676727 27 1 0 -4.211482 -0.785660 1.896294 28 1 0 -1.735255 1.323543 0.932668 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6811713 0.3024460 0.3011249 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 513 symmetry adapted cartesian basis functions of A symmetry. There are 483 symmetry adapted basis functions of A symmetry. 483 basis functions, 734 primitive gaussians, 513 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1003.8369427252 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 483 RedAO= T EigKep= 1.02D-06 NBF= 483 NBsUse= 482 1.00D-06 EigRej= 4.33D-07 NBFU= 482 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385381/Gau-570390.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000635 0.000076 0.000045 Ang= -0.07 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) = -707.583419322 A.U. after 8 cycles NFock= 8 Conv=0.85D-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 -0.000022988 -0.000026263 -0.000012223 2 6 0.000019328 0.000033619 0.000007933 3 6 -0.000006083 -0.000001409 0.000018930 4 6 -0.000008429 -0.000006240 0.000008504 5 6 0.000026464 0.000015355 0.000019298 6 6 -0.000002174 -0.000001817 -0.000017846 7 6 -0.000010347 -0.000022577 0.000006527 8 1 -0.000002151 -0.000001235 0.000005986 9 1 -0.000003444 0.000002529 -0.000000213 10 8 -0.000002118 0.000001934 -0.000014370 11 6 0.000000228 -0.000008284 -0.000010242 12 8 -0.000005100 0.000000786 0.000007253 13 1 0.000001161 0.000002448 0.000003683 14 1 0.000000324 0.000003444 0.000003533 15 1 -0.000009083 -0.000002447 -0.000021649 16 8 0.000007992 -0.000046574 0.000024449 17 6 0.000007926 0.000042990 0.000011002 18 6 0.000027215 -0.000038339 0.000038729 19 7 -0.000030227 0.000016245 -0.000009835 20 6 -0.000027599 0.000038337 -0.000006248 21 1 0.000001289 0.000002668 0.000000786 22 1 -0.000002475 -0.000007328 0.000009855 23 1 -0.000003865 0.000017116 -0.000018179 24 1 -0.000003277 -0.000001351 -0.000017627 25 1 0.000011845 -0.000006934 -0.000009838 26 1 0.000003139 -0.000000801 -0.000003078 27 1 0.000004891 -0.000006534 -0.000013135 28 1 0.000027558 0.000000660 -0.000011984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046574 RMS 0.000016048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055845 RMS 0.000011504 Search for a local minimum. Step number 17 out of a maximum of 167 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 11 12 13 14 15 16 17 DE= -7.34D-07 DEPred=-2.24D-07 R= 3.27D+00 Trust test= 3.27D+00 RLast= 1.92D-02 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00108 0.00299 0.00449 0.00887 0.01507 Eigenvalues --- 0.01649 0.02093 0.02126 0.02198 0.02225 Eigenvalues --- 0.02250 0.02277 0.02309 0.02355 0.02926 Eigenvalues --- 0.03917 0.04416 0.05578 0.05881 0.06115 Eigenvalues --- 0.06329 0.07592 0.07655 0.08000 0.08191 Eigenvalues --- 0.08756 0.08950 0.10014 0.11095 0.11446 Eigenvalues --- 0.11691 0.11920 0.13482 0.15452 0.15872 Eigenvalues --- 0.15992 0.16034 0.16118 0.17119 0.18117 Eigenvalues --- 0.22077 0.22453 0.23213 0.23614 0.23820 Eigenvalues --- 0.24551 0.24857 0.26009 0.26789 0.31682 Eigenvalues --- 0.33225 0.33812 0.34094 0.34326 0.34465 Eigenvalues --- 0.34535 0.34674 0.34780 0.34916 0.34920 Eigenvalues --- 0.35000 0.35601 0.35756 0.35930 0.36128 Eigenvalues --- 0.37269 0.37544 0.39242 0.39468 0.41433 Eigenvalues --- 0.42229 0.43158 0.46690 0.46820 0.47067 Eigenvalues --- 0.48690 0.49136 0.49627 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.65406415D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.42902 -0.36244 -0.13485 0.00285 0.13757 RFO-DIIS coefs: -0.05564 -0.02272 -0.00803 0.01615 -0.00190 Iteration 1 RMS(Cart)= 0.00111625 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85379 0.00002 -0.00000 0.00005 0.00005 2.85384 R2 2.70200 -0.00003 -0.00002 -0.00011 -0.00013 2.70188 R3 2.75998 -0.00003 -0.00026 0.00006 -0.00020 2.75977 R4 2.09402 0.00003 0.00007 0.00004 0.00012 2.09414 R5 2.65282 -0.00001 0.00006 -0.00004 0.00002 2.65283 R6 2.63266 0.00002 -0.00008 0.00007 -0.00001 2.63265 R7 2.59955 0.00001 -0.00010 0.00007 -0.00003 2.59952 R8 2.04658 0.00000 -0.00001 0.00001 0.00000 2.04658 R9 2.61756 -0.00001 0.00008 -0.00007 0.00001 2.61757 R10 2.60225 0.00000 -0.00004 0.00003 -0.00001 2.60223 R11 2.60298 0.00002 -0.00009 0.00008 -0.00001 2.60297 R12 2.59899 -0.00001 -0.00005 -0.00000 -0.00005 2.59894 R13 2.64412 -0.00001 0.00014 -0.00010 0.00004 2.64416 R14 2.04490 0.00000 -0.00002 0.00002 -0.00000 2.04490 R15 2.04450 -0.00000 0.00001 -0.00000 0.00000 2.04450 R16 2.70773 -0.00000 -0.00005 0.00002 -0.00003 2.70770 R17 2.70582 -0.00000 -0.00003 0.00001 -0.00002 2.70579 R18 2.05762 0.00000 0.00000 0.00001 0.00001 2.05763 R19 2.07190 0.00000 0.00001 0.00001 0.00001 2.07192 R20 2.71320 0.00000 -0.00010 0.00003 -0.00007 2.71314 R21 2.88082 0.00001 0.00024 -0.00004 0.00020 2.88101 R22 2.06660 -0.00000 -0.00003 0.00000 -0.00003 2.06656 R23 2.06365 0.00000 0.00003 0.00001 0.00004 2.06369 R24 2.75581 -0.00004 -0.00003 -0.00001 -0.00004 2.75577 R25 2.06289 0.00001 0.00003 0.00001 0.00004 2.06293 R26 2.08667 0.00001 -0.00003 0.00003 0.00000 2.08668 R27 2.74386 -0.00006 0.00003 -0.00008 -0.00005 2.74381 R28 2.06112 0.00000 0.00000 -0.00001 -0.00000 2.06112 R29 2.06209 0.00000 0.00002 0.00000 0.00002 2.06211 R30 2.08618 0.00001 -0.00002 0.00004 0.00002 2.08620 A1 1.93441 -0.00000 -0.00029 0.00017 -0.00013 1.93428 A2 1.99166 0.00002 0.00025 -0.00004 0.00021 1.99187 A3 1.89587 -0.00001 -0.00011 0.00002 -0.00008 1.89579 A4 1.82393 -0.00001 -0.00004 -0.00004 -0.00008 1.82385 A5 1.88536 0.00000 0.00014 -0.00002 0.00012 1.88547 A6 1.92952 -0.00001 0.00006 -0.00010 -0.00004 1.92948 A7 2.07961 -0.00001 -0.00015 0.00009 -0.00007 2.07954 A8 2.10222 0.00001 0.00015 -0.00008 0.00007 2.10229 A9 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A10 2.04843 0.00001 0.00001 0.00003 0.00004 2.04848 A11 2.11757 -0.00003 -0.00008 -0.00012 -0.00020 2.11737 A12 2.11718 0.00002 0.00007 0.00009 0.00016 2.11733 A13 2.12785 -0.00001 0.00002 -0.00004 -0.00002 2.12782 A14 2.24142 0.00001 -0.00000 0.00004 0.00004 2.24146 A15 1.91325 -0.00000 -0.00002 0.00000 -0.00002 1.91323 A16 2.12521 -0.00000 -0.00003 0.00001 -0.00002 2.12519 A17 1.91396 0.00001 -0.00004 0.00004 0.00000 1.91396 A18 2.24337 -0.00000 0.00007 -0.00005 0.00002 2.24339 A19 2.04047 0.00001 0.00002 0.00003 0.00005 2.04052 A20 2.11801 -0.00000 0.00012 -0.00008 0.00004 2.11805 A21 2.12471 -0.00001 -0.00013 0.00004 -0.00009 2.12461 A22 2.12334 -0.00001 -0.00002 -0.00003 -0.00005 2.12329 A23 2.07148 0.00001 0.00011 0.00000 0.00011 2.07159 A24 2.08836 -0.00000 -0.00009 0.00003 -0.00006 2.08830 A25 1.83460 0.00000 0.00004 -0.00003 0.00002 1.83462 A26 1.87631 -0.00000 -0.00001 0.00001 0.00000 1.87631 A27 1.90981 0.00000 0.00001 0.00001 0.00002 1.90984 A28 1.90741 0.00000 0.00002 -0.00001 0.00001 1.90742 A29 1.91046 0.00000 -0.00000 0.00002 0.00002 1.91048 A30 1.90897 0.00000 0.00003 -0.00002 0.00001 1.90898 A31 1.94941 -0.00000 -0.00004 -0.00001 -0.00005 1.94936 A32 1.83399 -0.00000 0.00002 -0.00001 0.00001 1.83400 A33 1.90181 0.00001 -0.00005 0.00001 -0.00003 1.90178 A34 1.82763 -0.00000 0.00009 0.00002 0.00011 1.82774 A35 1.89907 0.00000 -0.00009 -0.00001 -0.00010 1.89897 A36 1.90706 0.00001 0.00013 0.00010 0.00023 1.90729 A37 1.95141 -0.00000 0.00023 -0.00019 0.00005 1.95146 A38 1.97222 -0.00001 -0.00031 0.00008 -0.00024 1.97198 A39 1.90377 0.00000 -0.00004 0.00001 -0.00003 1.90374 A40 1.76884 -0.00002 0.00018 0.00001 0.00018 1.76902 A41 1.97566 0.00001 -0.00011 0.00009 -0.00002 1.97564 A42 1.93477 0.00001 -0.00006 -0.00004 -0.00010 1.93467 A43 1.94030 0.00002 0.00003 0.00009 0.00012 1.94042 A44 1.95225 -0.00000 0.00008 -0.00011 -0.00003 1.95222 A45 1.89130 -0.00001 -0.00011 -0.00003 -0.00014 1.89117 A46 1.81082 0.00003 0.00001 -0.00001 -0.00000 1.81081 A47 1.99567 -0.00002 0.00046 -0.00041 0.00005 1.99572 A48 2.00209 -0.00003 0.00028 -0.00030 -0.00002 2.00207 A49 1.91615 0.00000 0.00009 -0.00008 0.00001 1.91616 A50 1.91168 0.00001 -0.00002 0.00005 0.00003 1.91171 A51 1.96556 -0.00003 0.00016 -0.00013 0.00003 1.96559 A52 1.88657 -0.00000 -0.00003 -0.00000 -0.00003 1.88654 A53 1.89255 0.00001 -0.00007 0.00009 0.00002 1.89257 A54 1.88951 0.00001 -0.00014 0.00008 -0.00006 1.88945 D1 -1.86354 0.00001 0.00061 0.00004 0.00065 -1.86289 D2 1.25138 0.00001 0.00039 0.00024 0.00063 1.25201 D3 2.36644 0.00001 0.00071 -0.00000 0.00071 2.36714 D4 -0.80182 0.00001 0.00049 0.00020 0.00069 -0.80113 D5 0.20516 0.00001 0.00054 0.00013 0.00067 0.20583 D6 -2.96310 0.00001 0.00032 0.00033 0.00065 -2.96245 D7 -2.48100 -0.00002 -0.00170 -0.00027 -0.00198 -2.48298 D8 -0.32789 -0.00000 -0.00160 -0.00025 -0.00185 -0.32974 D9 1.72712 -0.00001 -0.00149 -0.00039 -0.00188 1.72525 D10 2.76908 0.00001 0.00039 0.00029 0.00068 2.76975 D11 -1.32076 -0.00002 0.00103 -0.00035 0.00068 -1.32008 D12 0.65345 0.00001 0.00064 0.00013 0.00077 0.65422 D13 2.84680 -0.00002 0.00128 -0.00051 0.00078 2.84757 D14 -1.37106 0.00002 0.00047 0.00022 0.00069 -1.37036 D15 0.82229 -0.00001 0.00112 -0.00042 0.00070 0.82299 D16 3.10889 0.00000 -0.00013 0.00017 0.00003 3.10892 D17 -0.02952 0.00000 -0.00012 0.00018 0.00006 -0.02946 D18 -0.00606 0.00000 0.00008 -0.00003 0.00005 -0.00601 D19 3.13872 0.00000 0.00010 -0.00002 0.00008 3.13880 D20 -3.11400 -0.00000 0.00011 -0.00014 -0.00003 -3.11403 D21 0.03109 -0.00000 0.00012 -0.00012 0.00000 0.03110 D22 0.00060 0.00000 -0.00011 0.00007 -0.00005 0.00055 D23 -3.13750 -0.00000 -0.00010 0.00008 -0.00002 -3.13751 D24 0.00544 0.00000 0.00006 -0.00003 0.00003 0.00547 D25 3.10346 0.00000 -0.00003 0.00003 0.00000 3.10346 D26 -3.13933 -0.00000 0.00004 -0.00004 -0.00000 -3.13934 D27 -0.04131 -0.00000 -0.00005 0.00002 -0.00003 -0.04134 D28 0.00080 -0.00000 -0.00017 0.00006 -0.00011 0.00069 D29 3.10674 -0.00000 -0.00006 0.00001 -0.00005 3.10669 D30 -3.10456 -0.00000 -0.00009 0.00001 -0.00009 -3.10465 D31 0.00138 -0.00000 0.00002 -0.00004 -0.00003 0.00135 D32 2.99608 0.00000 0.00007 0.00001 0.00008 2.99616 D33 -0.18477 0.00000 -0.00001 0.00007 0.00006 -0.18472 D34 -0.00626 0.00000 0.00013 -0.00003 0.00011 -0.00615 D35 3.13376 0.00000 0.00009 0.00003 0.00011 3.13387 D36 -3.10492 0.00000 0.00000 0.00003 0.00003 -3.10489 D37 0.03510 0.00000 -0.00004 0.00008 0.00004 0.03514 D38 0.18254 -0.00000 -0.00001 -0.00001 -0.00002 0.18252 D39 -2.99781 0.00000 0.00011 -0.00006 0.00005 -2.99776 D40 0.00554 -0.00000 0.00001 -0.00004 -0.00003 0.00551 D41 -3.13959 -0.00000 -0.00001 -0.00005 -0.00006 -3.13965 D42 -3.13448 -0.00000 0.00005 -0.00009 -0.00004 -3.13451 D43 0.00358 -0.00000 0.00004 -0.00011 -0.00007 0.00352 D44 -0.29484 0.00000 -0.00000 0.00005 0.00005 -0.29479 D45 -2.36817 -0.00000 0.00001 0.00001 0.00002 -2.36815 D46 1.77539 0.00000 0.00004 0.00003 0.00006 1.77545 D47 0.29549 -0.00000 0.00001 -0.00007 -0.00007 0.29542 D48 2.36840 0.00000 0.00001 -0.00004 -0.00003 2.36837 D49 -1.77374 -0.00000 -0.00002 -0.00006 -0.00008 -1.77382 D50 -0.10948 0.00001 0.00189 0.00027 0.00216 -0.10732 D51 1.97940 0.00000 0.00217 0.00005 0.00222 1.98162 D52 -2.22682 0.00001 0.00214 0.00011 0.00225 -2.22457 D53 0.50018 -0.00001 -0.00146 -0.00017 -0.00163 0.49854 D54 2.57933 -0.00000 -0.00137 -0.00002 -0.00139 2.57794 D55 -1.57442 -0.00000 -0.00163 -0.00003 -0.00166 -1.57607 D56 -1.55326 -0.00001 -0.00153 -0.00007 -0.00160 -1.55486 D57 0.52589 0.00000 -0.00144 0.00008 -0.00135 0.52454 D58 2.65533 0.00000 -0.00170 0.00007 -0.00162 2.65371 D59 2.57401 -0.00000 -0.00141 -0.00000 -0.00141 2.57260 D60 -1.63002 0.00001 -0.00132 0.00015 -0.00117 -1.63118 D61 0.49942 0.00001 -0.00158 0.00015 -0.00143 0.49798 D62 -0.70158 -0.00000 0.00052 0.00003 0.00055 -0.70103 D63 -2.89083 0.00002 -0.00025 0.00074 0.00050 -2.89033 D64 -2.80586 -0.00001 0.00053 -0.00012 0.00041 -2.80545 D65 1.28807 0.00001 -0.00023 0.00059 0.00036 1.28843 D66 1.36043 -0.00000 0.00059 -0.00007 0.00052 1.36095 D67 -0.82882 0.00001 -0.00018 0.00065 0.00047 -0.82835 D68 1.04727 -0.00001 -0.00122 0.00017 -0.00106 1.04621 D69 3.11622 -0.00001 -0.00122 0.00014 -0.00107 3.11515 D70 -1.06334 -0.00001 -0.00131 0.00020 -0.00111 -1.06445 D71 3.13639 -0.00001 -0.00063 -0.00040 -0.00103 3.13536 D72 -1.07784 -0.00001 -0.00063 -0.00042 -0.00105 -1.07889 D73 1.02578 -0.00001 -0.00071 -0.00037 -0.00108 1.02470 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.005249 0.001800 NO RMS Displacement 0.001116 0.001200 YES Predicted change in Energy=-1.313033D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.343484 0.101895 -0.092934 2 6 0 0.348303 -0.043182 1.410259 3 6 0 1.309140 0.652176 2.161244 4 6 0 1.255492 0.524874 3.529895 5 6 0 0.300957 -0.260092 4.155474 6 6 0 -0.647070 -0.957320 3.439624 7 6 0 -0.608129 -0.831289 2.046626 8 1 0 -1.333364 -1.358370 1.441041 9 1 0 -1.385397 -1.574251 3.934839 10 8 0 0.505915 -0.242177 5.515297 11 6 0 1.478510 0.787245 5.733039 12 8 0 2.099827 1.066092 4.473520 13 1 0 2.229409 0.432858 6.437422 14 1 0 0.974723 1.690109 6.097941 15 1 0 2.061051 1.267006 1.682176 16 8 0 -0.756800 0.907643 -0.522340 17 6 0 -1.278269 0.370577 -1.747472 18 6 0 -0.309945 -0.744949 -2.124640 19 7 0 0.177669 -1.157421 -0.813646 20 6 0 1.365910 -1.991341 -0.842821 21 1 0 1.663032 -2.246481 0.175137 22 1 0 1.147726 -2.918863 -1.374669 23 1 0 2.218304 -1.498600 -1.342200 24 1 0 -0.791716 -1.574769 -2.645220 25 1 0 0.504135 -0.359429 -2.763353 26 1 0 -2.286444 -0.011307 -1.564003 27 1 0 -1.327852 1.163647 -2.496583 28 1 0 1.279954 0.606994 -0.402673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510186 0.000000 3 C 2.513289 1.403819 0.000000 4 C 3.759729 2.374560 1.375605 0.000000 5 C 4.264014 2.754178 2.413632 1.385157 0.000000 6 C 3.818651 2.438183 2.837515 2.413460 1.377433 7 C 2.520738 1.393140 2.426876 2.740867 2.366420 8 H 2.701346 2.135104 3.397619 3.822577 3.353411 9 H 4.692702 3.423944 3.919585 3.397735 2.149298 10 O 5.621124 4.112880 3.562964 2.256559 1.375300 11 C 5.974944 4.544601 3.578359 2.229892 2.229856 12 O 4.986674 3.698904 2.478534 1.377043 2.257400 13 H 6.805278 5.388649 4.379577 3.067686 3.066985 14 H 6.422447 5.036970 4.084939 2.833984 2.833801 15 H 2.731033 2.173485 1.083001 2.147964 3.398111 16 O 1.429771 2.420798 3.396321 4.540533 4.936031 17 C 2.332331 3.576059 4.695960 5.856138 6.143002 18 C 2.296070 3.663506 4.789800 6.003066 6.328358 19 N 1.460409 2.493270 3.661261 4.781021 5.050995 20 C 2.447309 3.147573 4.001975 5.046204 5.395766 21 H 2.707017 2.847554 3.531581 4.370457 4.652318 22 H 3.378554 4.082210 5.028026 5.993804 6.194236 23 H 2.763549 3.631966 4.210289 5.362720 5.952691 24 H 3.257919 4.482444 5.698681 6.836051 7.012256 25 H 2.714731 4.188476 5.091466 6.399335 6.922522 26 H 3.015523 3.973555 5.219760 6.227407 6.282432 27 H 3.114194 4.419202 5.376865 6.587877 6.994991 28 H 1.108169 2.139492 2.564481 3.933502 4.742044 6 7 8 9 10 6 C 0.000000 7 C 1.399229 0.000000 8 H 2.150854 1.081902 0.000000 9 H 1.082114 2.172898 2.503666 0.000000 10 O 2.479763 3.690505 4.607429 2.801666 0.000000 11 C 3.580691 4.534683 5.561613 4.124579 1.432850 12 O 3.564910 4.101572 5.182735 4.405494 2.310287 13 H 4.381041 5.378548 6.392627 4.833036 2.067950 14 H 4.087266 5.027527 6.025547 4.572224 2.071952 15 H 3.920480 3.414702 4.297999 5.002523 4.403283 16 O 4.380330 3.105733 3.053212 5.140173 6.274520 17 C 5.391446 4.035933 3.627521 6.006871 7.503773 18 C 5.578510 4.182801 3.760020 6.209800 7.699808 19 N 4.337111 2.984124 2.721619 5.016476 6.403197 20 C 4.843616 3.686659 3.592041 5.528986 6.650175 21 H 4.201830 3.265488 3.371890 4.886734 5.820091 22 H 5.499668 4.375643 4.064378 6.034531 7.419448 23 H 5.600820 4.462978 4.514470 6.390581 7.178868 24 H 6.117800 4.753933 4.127679 6.606786 8.369808 25 H 6.337165 4.959403 4.695871 7.064835 8.279480 26 H 5.349651 4.065188 3.428298 5.787222 7.613610 27 H 6.340387 5.013832 4.676053 6.990177 8.338421 28 H 4.574248 3.410657 3.753847 5.538586 6.028483 11 12 13 14 15 11 C 0.000000 12 O 1.431845 0.000000 13 H 1.088851 2.067532 0.000000 14 H 1.096412 2.072197 1.808360 0.000000 15 H 4.120560 2.798833 4.830788 4.567068 0.000000 16 O 6.643860 5.757086 7.588225 6.887565 3.595737 17 C 7.983200 7.113087 8.905065 8.268474 4.870024 18 C 8.203005 7.254142 9.008021 8.671258 4.915428 19 N 6.952193 6.049200 7.701727 7.517563 3.956526 20 C 7.139688 6.176569 7.721678 7.866402 4.180389 21 H 6.334651 5.444265 6.834899 7.144936 3.843718 22 H 8.022728 7.140565 8.569296 8.781370 5.263075 23 H 7.472040 6.357222 8.015808 8.189631 4.101238 24 H 8.996013 8.124753 9.780191 9.498558 5.911033 25 H 8.628611 7.546566 9.394602 9.107392 4.983172 26 H 8.249811 7.540016 9.198533 8.499142 5.574269 27 H 8.703103 7.767936 9.643889 8.913184 5.381205 28 H 6.141570 4.965906 6.907872 6.597295 2.322138 16 17 18 19 20 16 O 0.000000 17 C 1.435729 0.000000 18 C 2.344804 1.524567 0.000000 19 N 2.285297 2.307935 1.458288 0.000000 20 C 3.607314 3.659061 2.450518 1.451961 0.000000 21 H 4.036157 4.381400 3.381746 2.090466 1.090696 22 H 4.358421 4.104247 2.722712 2.087687 1.091222 23 H 3.913237 3.985484 2.751771 2.135407 1.103969 24 H 3.266528 2.197055 1.091654 2.113895 2.842099 25 H 2.866630 2.177587 1.104221 2.131837 2.663500 26 H 2.066238 1.093579 2.181535 2.819303 4.216673 27 H 2.071055 1.092055 2.194816 3.238244 4.466008 28 H 2.062299 2.899807 2.705678 2.120634 2.636752 21 22 23 24 25 21 H 0.000000 22 H 1.766222 0.000000 23 H 1.780439 1.778858 0.000000 24 H 3.798868 2.679986 3.280836 0.000000 25 H 3.679501 2.982172 2.501152 1.780515 0.000000 26 H 4.859936 4.503693 4.749104 2.418192 3.057280 27 H 5.264261 4.904494 4.582071 2.794361 2.397311 28 H 2.936483 3.659771 2.489325 3.752455 2.666210 26 27 28 26 H 0.000000 27 H 1.780202 0.000000 28 H 3.801339 3.390423 0.000000 Stoichiometry C11H13NO3 Framework group C1[X(C11H13NO3)] Deg. of freedom 78 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 -1.685472 0.328061 0.450235 2 6 0 -0.243176 0.020095 0.125275 3 6 0 0.767250 0.834689 0.660237 4 6 0 2.069632 0.497713 0.372939 5 6 0 2.386049 -0.595311 -0.416895 6 6 0 1.412039 -1.404621 -0.958784 7 6 0 0.082936 -1.077114 -0.668843 8 1 0 -0.717664 -1.684146 -1.070172 9 1 0 1.666515 -2.252776 -1.580752 10 8 0 3.749936 -0.671675 -0.576358 11 6 0 4.288458 0.276748 0.352915 12 8 0 3.223998 1.152811 0.739722 13 1 0 5.074451 0.853132 -0.132464 14 1 0 4.662021 -0.254045 1.236560 15 1 0 0.530866 1.692749 1.277283 16 8 0 -2.214040 -0.627965 1.372663 17 6 0 -3.577643 -0.909635 1.022567 18 6 0 -3.899360 0.069447 -0.100910 19 7 0 -2.583607 0.262144 -0.699463 20 6 0 -2.486899 1.396668 -1.600403 21 1 0 -1.472781 1.469207 -1.995269 22 1 0 -3.168350 1.254372 -2.440725 23 1 0 -2.739208 2.352230 -1.108478 24 1 0 -4.609055 -0.329023 -0.828414 25 1 0 -4.308662 1.011644 0.304110 26 1 0 -3.648441 -1.948612 0.688757 27 1 0 -4.211145 -0.773212 1.901571 28 1 0 -1.735331 1.327650 0.926026 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6812617 0.3024171 0.3011236 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 513 symmetry adapted cartesian basis functions of A symmetry. There are 483 symmetry adapted basis functions of A symmetry. 483 basis functions, 734 primitive gaussians, 513 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1003.8329664710 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 483 RedAO= T EigKep= 1.02D-06 NBF= 483 NBsUse= 482 1.00D-06 EigRej= 4.33D-07 NBFU= 482 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385381/Gau-570390.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002368 0.000010 -0.000004 Ang= 0.27 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) = -707.583419580 A.U. after 8 cycles NFock= 8 Conv=0.35D-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 0.000006867 0.000027277 0.000010228 2 6 0.000009735 0.000020248 -0.000001358 3 6 -0.000007834 -0.000000026 -0.000012531 4 6 -0.000008421 -0.000009784 0.000011577 5 6 0.000016582 0.000017217 -0.000000719 6 6 -0.000008521 -0.000009752 -0.000026550 7 6 -0.000003410 -0.000020426 0.000020848 8 1 0.000001238 0.000005893 -0.000002658 9 1 -0.000000137 0.000001439 0.000006515 10 8 -0.000006253 -0.000003925 0.000001009 11 6 0.000001911 0.000003129 0.000002124 12 8 0.000002805 0.000004226 0.000002260 13 1 0.000000361 -0.000000349 -0.000000184 14 1 0.000000586 0.000000625 -0.000000021 15 1 -0.000001115 -0.000000245 -0.000004776 16 8 0.000004136 -0.000018185 0.000025252 17 6 0.000003429 0.000006055 -0.000006746 18 6 0.000022862 -0.000023522 0.000013981 19 7 -0.000043132 -0.000028308 -0.000005043 20 6 -0.000014383 0.000019825 -0.000020222 21 1 -0.000001176 0.000002792 -0.000000134 22 1 -0.000001684 -0.000003074 0.000007696 23 1 -0.000007248 0.000020598 -0.000009814 24 1 0.000000692 0.000002802 -0.000001594 25 1 0.000019290 -0.000010117 -0.000003012 26 1 0.000000020 0.000004501 0.000004860 27 1 0.000002490 -0.000002725 -0.000003949 28 1 0.000010309 -0.000006189 -0.000007037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043132 RMS 0.000011907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043042 RMS 0.000009061 Search for a local minimum. Step number 18 out of a maximum of 167 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 11 12 13 14 15 16 17 18 DE= -2.58D-07 DEPred=-1.31D-07 R= 1.96D+00 Trust test= 1.96D+00 RLast= 7.74D-03 DXMaxT set to 3.00D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00117 0.00214 0.00406 0.00844 0.01506 Eigenvalues --- 0.01650 0.02077 0.02119 0.02201 0.02217 Eigenvalues --- 0.02245 0.02271 0.02307 0.02359 0.02698 Eigenvalues --- 0.03915 0.04481 0.05580 0.05950 0.06112 Eigenvalues --- 0.06335 0.07593 0.07663 0.07996 0.08211 Eigenvalues --- 0.08776 0.08941 0.10017 0.11165 0.11416 Eigenvalues --- 0.11692 0.11920 0.13376 0.15387 0.15848 Eigenvalues --- 0.15938 0.16029 0.16093 0.17549 0.18147 Eigenvalues --- 0.21957 0.22318 0.22721 0.23624 0.23867 Eigenvalues --- 0.24531 0.24769 0.26118 0.26831 0.31842 Eigenvalues --- 0.32471 0.33800 0.34096 0.34339 0.34486 Eigenvalues --- 0.34526 0.34718 0.34773 0.34919 0.34931 Eigenvalues --- 0.35013 0.35656 0.35756 0.35936 0.36125 Eigenvalues --- 0.37005 0.38038 0.39319 0.39841 0.41369 Eigenvalues --- 0.42296 0.42997 0.45914 0.46845 0.46968 Eigenvalues --- 0.48597 0.49123 0.49842 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.90222556D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.56084 -2.00000 0.46450 -0.02534 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00163628 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000124 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 2.85384 -0.00000 0.00010 -0.00012 -0.00002 2.85382 R2 2.70188 -0.00002 -0.00013 -0.00000 -0.00013 2.70174 R3 2.75977 0.00001 -0.00010 0.00007 -0.00003 2.75974 R4 2.09414 0.00001 0.00013 -0.00004 0.00009 2.09423 R5 2.65283 -0.00001 -0.00002 0.00001 -0.00001 2.65282 R6 2.63265 0.00001 0.00007 -0.00006 0.00001 2.63266 R7 2.59952 0.00001 0.00002 -0.00004 -0.00001 2.59950 R8 2.04658 0.00000 0.00000 0.00000 0.00000 2.04658 R9 2.61757 -0.00001 -0.00005 0.00005 0.00000 2.61757 R10 2.60223 0.00001 0.00001 -0.00001 0.00000 2.60224 R11 2.60297 0.00001 0.00005 -0.00004 0.00001 2.60298 R12 2.59894 0.00000 -0.00005 0.00001 -0.00004 2.59890 R13 2.64416 -0.00001 -0.00003 0.00002 -0.00001 2.64415 R14 2.04490 0.00000 0.00001 0.00000 0.00001 2.04491 R15 2.04450 -0.00000 -0.00001 0.00001 -0.00001 2.04449 R16 2.70770 0.00000 -0.00001 0.00000 -0.00001 2.70769 R17 2.70579 0.00000 -0.00002 0.00001 -0.00001 2.70579 R18 2.05763 0.00000 0.00001 -0.00000 0.00001 2.05764 R19 2.07192 -0.00000 0.00002 -0.00001 0.00001 2.07192 R20 2.71314 0.00001 -0.00005 -0.00003 -0.00008 2.71306 R21 2.88101 0.00001 0.00010 0.00010 0.00020 2.88122 R22 2.06656 -0.00000 -0.00002 -0.00000 -0.00002 2.06655 R23 2.06369 0.00000 0.00002 -0.00000 0.00002 2.06371 R24 2.75577 -0.00004 0.00005 -0.00011 -0.00006 2.75571 R25 2.06293 -0.00000 0.00004 -0.00004 0.00000 2.06293 R26 2.08668 0.00001 0.00002 0.00001 0.00003 2.08671 R27 2.74381 -0.00004 -0.00009 0.00005 -0.00004 2.74377 R28 2.06112 -0.00000 0.00000 -0.00000 0.00000 2.06112 R29 2.06211 -0.00000 0.00002 -0.00001 0.00001 2.06212 R30 2.08620 0.00001 0.00004 -0.00002 0.00002 2.08622 A1 1.93428 0.00000 -0.00007 -0.00012 -0.00019 1.93410 A2 1.99187 0.00000 0.00025 -0.00018 0.00007 1.99194 A3 1.89579 0.00000 -0.00004 0.00002 -0.00002 1.89576 A4 1.82385 -0.00001 -0.00005 0.00006 0.00001 1.82386 A5 1.88547 0.00000 -0.00001 0.00020 0.00019 1.88566 A6 1.92948 -0.00000 -0.00009 0.00004 -0.00006 1.92943 A7 2.07954 0.00000 -0.00006 -0.00003 -0.00009 2.07945 A8 2.10229 -0.00000 0.00007 -0.00002 0.00006 2.10235 A9 2.10104 0.00000 -0.00001 0.00005 0.00004 2.10107 A10 2.04848 -0.00000 0.00007 -0.00006 0.00000 2.04848 A11 2.11737 -0.00000 -0.00028 0.00015 -0.00014 2.11724 A12 2.11733 0.00001 0.00022 -0.00008 0.00013 2.11747 A13 2.12782 -0.00000 -0.00005 0.00003 -0.00002 2.12780 A14 2.24146 0.00000 0.00006 -0.00003 0.00003 2.24149 A15 1.91323 0.00000 -0.00001 0.00000 -0.00001 1.91322 A16 2.12519 0.00000 -0.00000 0.00001 0.00001 2.12520 A17 1.91396 0.00000 0.00003 -0.00002 0.00001 1.91397 A18 2.24339 -0.00001 -0.00003 0.00001 -0.00002 2.24337 A19 2.04052 -0.00000 0.00006 -0.00004 0.00002 2.04053 A20 2.11805 -0.00001 -0.00003 0.00001 -0.00001 2.11804 A21 2.12461 0.00001 -0.00003 0.00003 -0.00000 2.12461 A22 2.12329 -0.00000 -0.00006 0.00001 -0.00004 2.12325 A23 2.07159 -0.00000 0.00009 -0.00006 0.00002 2.07161 A24 2.08830 0.00001 -0.00003 0.00005 0.00002 2.08832 A25 1.83462 -0.00000 0.00001 0.00001 0.00002 1.83464 A26 1.87631 -0.00000 0.00000 0.00001 0.00001 1.87632 A27 1.90984 0.00000 0.00003 -0.00003 -0.00000 1.90983 A28 1.90742 0.00000 0.00001 0.00001 0.00002 1.90744 A29 1.91048 0.00000 0.00002 -0.00002 0.00000 1.91048 A30 1.90898 0.00000 -0.00000 0.00001 0.00001 1.90899 A31 1.94936 0.00000 -0.00005 0.00002 -0.00003 1.94933 A32 1.83400 -0.00000 0.00001 0.00000 0.00001 1.83402 A33 1.90178 -0.00000 0.00005 -0.00011 -0.00007 1.90172 A34 1.82774 0.00001 0.00005 0.00006 0.00010 1.82784 A35 1.89897 -0.00001 -0.00005 -0.00012 -0.00017 1.89880 A36 1.90729 0.00000 0.00023 -0.00007 0.00016 1.90744 A37 1.95146 0.00000 -0.00011 0.00024 0.00013 1.95159 A38 1.97198 -0.00000 -0.00011 -0.00008 -0.00020 1.97178 A39 1.90374 0.00000 0.00000 -0.00003 -0.00002 1.90371 A40 1.76902 -0.00001 0.00014 0.00006 0.00020 1.76922 A41 1.97564 0.00001 0.00004 -0.00006 -0.00002 1.97562 A42 1.93467 0.00001 -0.00016 0.00024 0.00007 1.93474 A43 1.94042 0.00001 0.00022 -0.00018 0.00004 1.94047 A44 1.95222 -0.00001 -0.00008 -0.00010 -0.00019 1.95203 A45 1.89117 -0.00001 -0.00014 0.00004 -0.00010 1.89107 A46 1.81081 0.00002 0.00000 -0.00011 -0.00011 1.81071 A47 1.99572 -0.00001 -0.00028 0.00005 -0.00023 1.99549 A48 2.00207 -0.00004 -0.00025 -0.00012 -0.00036 2.00171 A49 1.91616 0.00000 -0.00005 0.00010 0.00005 1.91621 A50 1.91171 0.00001 0.00001 0.00011 0.00012 1.91183 A51 1.96559 -0.00003 -0.00001 -0.00020 -0.00021 1.96539 A52 1.88654 -0.00000 -0.00007 0.00002 -0.00005 1.88649 A53 1.89257 0.00001 0.00010 -0.00004 0.00006 1.89264 A54 1.88945 0.00001 0.00002 0.00001 0.00002 1.88948 D1 -1.86289 -0.00000 0.00146 0.00056 0.00202 -1.86087 D2 1.25201 0.00000 0.00154 0.00042 0.00196 1.25397 D3 2.36714 0.00001 0.00141 0.00068 0.00209 2.36923 D4 -0.80113 0.00001 0.00149 0.00054 0.00203 -0.79911 D5 0.20583 0.00001 0.00139 0.00074 0.00213 0.20796 D6 -2.96245 0.00001 0.00146 0.00060 0.00207 -2.96038 D7 -2.48298 -0.00000 -0.00133 -0.00019 -0.00152 -2.48450 D8 -0.32974 -0.00000 -0.00110 -0.00043 -0.00153 -0.33127 D9 1.72525 -0.00001 -0.00124 -0.00026 -0.00150 1.72375 D10 2.76975 0.00001 0.00040 0.00005 0.00045 2.77020 D11 -1.32008 -0.00002 -0.00009 -0.00015 -0.00023 -1.32031 D12 0.65422 0.00001 0.00038 0.00025 0.00063 0.65484 D13 2.84757 -0.00002 -0.00011 0.00006 -0.00005 2.84752 D14 -1.37036 0.00002 0.00046 -0.00003 0.00042 -1.36994 D15 0.82299 -0.00002 -0.00003 -0.00022 -0.00025 0.82274 D16 3.10892 -0.00000 0.00001 -0.00012 -0.00011 3.10881 D17 -0.02946 0.00000 0.00002 -0.00009 -0.00007 -0.02953 D18 -0.00601 -0.00000 -0.00006 0.00001 -0.00005 -0.00606 D19 3.13880 -0.00000 -0.00006 0.00005 -0.00001 3.13879 D20 -3.11403 -0.00000 0.00011 -0.00006 0.00005 -3.11398 D21 0.03110 -0.00000 -0.00005 0.00007 0.00002 0.03112 D22 0.00055 0.00000 0.00018 -0.00020 -0.00002 0.00053 D23 -3.13751 -0.00000 0.00002 -0.00007 -0.00005 -3.13756 D24 0.00547 0.00000 -0.00000 0.00008 0.00008 0.00555 D25 3.10346 0.00000 0.00001 0.00002 0.00004 3.10350 D26 -3.13934 -0.00000 -0.00001 0.00005 0.00004 -3.13930 D27 -0.04134 0.00000 0.00001 -0.00001 -0.00000 -0.04135 D28 0.00069 0.00000 -0.00004 0.00001 -0.00004 0.00065 D29 3.10669 0.00000 -0.00003 -0.00001 -0.00003 3.10666 D30 -3.10465 0.00000 -0.00006 0.00006 -0.00000 -3.10465 D31 0.00135 -0.00000 -0.00004 0.00004 0.00000 0.00135 D32 2.99616 -0.00000 0.00007 0.00004 0.00011 2.99627 D33 -0.18472 0.00000 0.00009 -0.00002 0.00007 -0.18465 D34 -0.00615 -0.00000 0.00015 -0.00019 -0.00003 -0.00619 D35 3.13387 0.00000 0.00013 -0.00006 0.00007 3.13394 D36 -3.10489 -0.00000 0.00013 -0.00017 -0.00004 -3.10493 D37 0.03514 0.00000 0.00010 -0.00004 0.00006 0.03520 D38 0.18252 -0.00000 -0.00002 -0.00005 -0.00007 0.18245 D39 -2.99776 -0.00000 -0.00000 -0.00007 -0.00007 -2.99783 D40 0.00551 0.00000 -0.00022 0.00028 0.00006 0.00557 D41 -3.13965 0.00000 -0.00006 0.00015 0.00009 -3.13956 D42 -3.13451 -0.00000 -0.00020 0.00016 -0.00004 -3.13455 D43 0.00352 0.00000 -0.00004 0.00003 -0.00001 0.00350 D44 -0.29479 0.00000 0.00008 0.00004 0.00012 -0.29467 D45 -2.36815 0.00000 0.00004 0.00007 0.00011 -2.36804 D46 1.77545 0.00000 0.00008 0.00006 0.00014 1.77559 D47 0.29542 -0.00000 -0.00010 -0.00001 -0.00012 0.29530 D48 2.36837 -0.00000 -0.00006 -0.00006 -0.00012 2.36825 D49 -1.77382 -0.00000 -0.00011 -0.00004 -0.00015 -1.77396 D50 -0.10732 0.00001 0.00134 0.00044 0.00178 -0.10554 D51 1.98162 0.00001 0.00122 0.00069 0.00191 1.98352 D52 -2.22457 0.00001 0.00133 0.00054 0.00187 -2.22270 D53 0.49854 -0.00000 -0.00107 -0.00024 -0.00131 0.49723 D54 2.57794 -0.00000 -0.00071 -0.00044 -0.00115 2.57679 D55 -1.57607 0.00000 -0.00099 -0.00025 -0.00124 -1.57731 D56 -1.55486 -0.00000 -0.00099 -0.00026 -0.00124 -1.55611 D57 0.52454 0.00000 -0.00062 -0.00046 -0.00108 0.52346 D58 2.65371 0.00001 -0.00090 -0.00027 -0.00117 2.65254 D59 2.57260 -0.00000 -0.00083 -0.00034 -0.00116 2.57143 D60 -1.63118 0.00000 -0.00046 -0.00054 -0.00100 -1.63218 D61 0.49798 0.00001 -0.00074 -0.00035 -0.00109 0.49690 D62 -0.70103 -0.00000 0.00043 0.00005 0.00048 -0.70055 D63 -2.89033 0.00001 0.00094 0.00014 0.00108 -2.88926 D64 -2.80545 -0.00000 0.00020 0.00017 0.00037 -2.80509 D65 1.28843 0.00001 0.00071 0.00026 0.00096 1.28939 D66 1.36095 0.00000 0.00028 0.00031 0.00059 1.36154 D67 -0.82835 0.00002 0.00079 0.00040 0.00119 -0.82716 D68 1.04621 -0.00000 -0.00061 -0.00010 -0.00070 1.04551 D69 3.11515 0.00000 -0.00072 0.00006 -0.00066 3.11449 D70 -1.06445 -0.00000 -0.00070 0.00002 -0.00068 -1.06513 D71 3.13536 -0.00001 -0.00102 -0.00029 -0.00131 3.13404 D72 -1.07889 -0.00000 -0.00113 -0.00014 -0.00127 -1.08016 D73 1.02470 -0.00000 -0.00111 -0.00018 -0.00129 1.02341 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.006556 0.001800 NO RMS Displacement 0.001636 0.001200 NO Predicted change in Energy=-7.691622D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.343539 0.101298 -0.092748 2 6 0 0.348569 -0.043816 1.410430 3 6 0 1.308507 0.652879 2.161316 4 6 0 1.255059 0.525655 3.529976 5 6 0 0.301615 -0.260578 4.155632 6 6 0 -0.645479 -0.959167 3.439861 7 6 0 -0.606798 -0.833173 2.046857 8 1 0 -1.331376 -1.361226 1.441339 9 1 0 -1.382979 -1.577023 3.935164 10 8 0 0.506560 -0.242289 5.515433 11 6 0 1.477812 0.788408 5.733110 12 8 0 2.098663 1.068097 4.473553 13 1 0 2.229233 0.434997 6.437434 14 1 0 0.972884 1.690607 6.098093 15 1 0 2.059522 1.268641 1.682034 16 8 0 -0.756336 0.907755 -0.521640 17 6 0 -1.277199 0.372315 -1.747693 18 6 0 -0.310288 -0.744694 -2.124531 19 7 0 0.176683 -1.157817 -0.813537 20 6 0 1.364562 -1.992204 -0.843110 21 1 0 1.662344 -2.246958 0.174753 22 1 0 1.145777 -2.919945 -1.374343 23 1 0 2.216684 -1.499860 -1.343367 24 1 0 -0.793106 -1.573849 -2.645200 25 1 0 0.504524 -0.360463 -2.763116 26 1 0 -2.286255 -0.007837 -1.565530 27 1 0 -1.324542 1.165799 -2.496527 28 1 0 1.280372 0.605722 -0.402665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510175 0.000000 3 C 2.513207 1.403814 0.000000 4 C 3.759664 2.374552 1.375598 0.000000 5 C 4.263971 2.754147 2.413614 1.385159 0.000000 6 C 3.818647 2.438152 2.837504 2.413475 1.377440 7 C 2.520771 1.393144 2.426900 2.740905 2.366434 8 H 2.701433 2.135120 3.397642 3.822613 3.353427 9 H 4.692728 3.423925 3.919578 3.397746 2.149300 10 O 5.621061 4.112834 3.562941 2.256553 1.375280 11 C 5.974891 4.544596 3.578372 2.229902 2.229854 12 O 4.986609 3.698906 2.478546 1.377044 2.257396 13 H 6.805180 5.388593 4.379543 3.067662 3.066946 14 H 6.422499 5.037080 4.085062 2.834072 2.833880 15 H 2.730776 2.173401 1.083004 2.148040 3.398152 16 O 1.429702 2.420578 3.395113 4.539526 4.935701 17 C 2.332185 3.576315 4.695204 5.855735 6.143489 18 C 2.295938 3.663505 4.789801 6.003127 6.328447 19 N 1.460393 2.493305 3.661884 4.781534 5.051068 20 C 2.447096 3.147522 4.003271 5.047324 5.395907 21 H 2.706493 2.847233 3.532802 4.371588 4.652386 22 H 3.378458 4.081987 5.029159 5.994701 6.193987 23 H 2.763409 3.632260 4.212111 5.364411 5.953344 24 H 3.257774 4.482473 5.698921 6.836351 7.012448 25 H 2.714774 4.188445 5.091491 6.399336 6.922444 26 H 3.016093 3.974913 5.219985 6.228137 6.284317 27 H 3.113488 4.418911 5.375084 6.586566 6.995009 28 H 1.108218 2.139502 2.564569 3.933537 4.741995 6 7 8 9 10 6 C 0.000000 7 C 1.399224 0.000000 8 H 2.150859 1.081900 0.000000 9 H 1.082117 2.172895 2.503676 0.000000 10 O 2.479740 3.690492 4.607415 2.801629 0.000000 11 C 3.580695 4.534709 5.561633 4.124561 1.432847 12 O 3.564917 4.101609 5.182770 4.405491 2.310286 13 H 4.380994 5.378521 6.392599 4.832976 2.067947 14 H 4.087371 5.027660 6.025667 4.572282 2.071964 15 H 3.920473 3.414670 4.297944 5.002520 4.403356 16 O 4.380774 3.106505 3.054871 5.141003 6.274055 17 C 5.392831 4.037481 3.630155 6.008824 7.504168 18 C 5.578602 4.182849 3.760075 6.209939 7.699916 19 N 4.336681 2.983469 2.720309 5.015818 6.403348 20 C 4.842651 3.685312 3.589557 5.527499 6.650522 21 H 4.200641 3.263827 3.369142 4.885027 5.820430 22 H 5.498164 4.373871 4.061275 6.032322 7.419398 23 H 5.600321 4.462078 4.512487 6.389555 7.179774 24 H 6.117810 4.753811 4.127317 6.606750 8.370073 25 H 6.337023 4.959267 4.695689 7.064675 8.279393 26 H 5.352673 4.068304 3.432887 5.791017 7.615433 27 H 6.341711 5.015315 4.678962 6.992362 8.338294 28 H 4.574142 3.410570 3.753726 5.538463 6.028416 11 12 13 14 15 11 C 0.000000 12 O 1.431840 0.000000 13 H 1.088855 2.067533 0.000000 14 H 1.096415 2.072203 1.808347 0.000000 15 H 4.120707 2.798987 4.830900 4.567320 0.000000 16 O 6.642858 5.755752 7.587215 6.886503 3.593810 17 C 7.982834 7.112275 8.904791 8.267837 4.868278 18 C 8.203062 7.254238 9.008223 8.671145 4.915227 19 N 6.952648 6.049960 7.702376 7.517850 3.957354 20 C 7.140819 6.178288 7.723036 7.867452 4.182395 21 H 6.335837 5.446067 6.836331 7.146029 3.845657 22 H 8.023592 7.142154 8.570495 8.782049 5.265038 23 H 7.473863 6.359630 8.017774 8.191547 4.103943 24 H 8.996300 8.125199 9.780810 9.498451 5.911192 25 H 8.628618 7.546618 9.394546 9.107539 4.983107 26 H 8.250597 7.540270 9.199629 8.499283 5.573315 27 H 8.701869 7.765944 9.642564 8.911850 5.377995 28 H 6.141668 4.965973 6.907709 6.597831 2.322177 16 17 18 19 20 16 O 0.000000 17 C 1.435688 0.000000 18 C 2.344953 1.524675 0.000000 19 N 2.285239 2.308187 1.458259 0.000000 20 C 3.607120 3.658979 2.450193 1.451941 0.000000 21 H 4.035739 4.381473 3.381535 2.090486 1.090696 22 H 4.358489 4.104775 2.722981 2.087760 1.091228 23 H 3.912888 3.984437 2.750651 2.135256 1.103980 24 H 3.266377 2.197140 1.091654 2.113899 2.842197 25 H 2.867465 2.177747 1.104238 2.131692 2.662456 26 H 2.066076 1.093569 2.181717 2.820286 4.217591 27 H 2.071140 1.092066 2.194783 3.238105 4.465204 28 H 2.062415 2.899095 2.705299 2.120617 2.636342 21 22 23 24 25 21 H 0.000000 22 H 1.766197 0.000000 23 H 1.780487 1.778888 0.000000 24 H 3.799269 2.680731 3.280104 0.000000 25 H 3.678381 2.981752 2.499081 1.780465 0.000000 26 H 4.861448 4.505083 4.748890 2.418176 3.057287 27 H 5.263471 4.904597 4.579934 2.794673 2.397086 28 H 2.935489 3.659591 2.488992 3.752174 2.665930 26 27 28 26 H 0.000000 27 H 1.780188 0.000000 28 H 3.801255 3.388734 0.000000 Stoichiometry C11H13NO3 Framework group C1[X(C11H13NO3)] Deg. of freedom 78 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 -1.685433 0.333028 0.446035 2 6 0 -0.243132 0.021691 0.124377 3 6 0 0.767214 0.841485 0.651477 4 6 0 2.069640 0.501550 0.367926 5 6 0 2.386153 -0.599277 -0.410961 6 6 0 1.412207 -1.413829 -0.945073 7 6 0 0.083055 -1.083388 -0.658727 8 1 0 -0.717490 -1.694338 -1.054168 9 1 0 1.666787 -2.268161 -1.558492 10 8 0 3.750054 -0.677367 -0.569302 11 6 0 4.288462 0.280216 0.350592 12 8 0 3.223985 1.160124 0.728504 13 1 0 5.074565 0.851713 -0.140363 14 1 0 4.661886 -0.241776 1.239527 15 1 0 0.530589 1.705627 1.259888 16 8 0 -2.213213 -0.612270 1.379795 17 6 0 -3.577397 -0.897037 1.034675 18 6 0 -3.899401 0.067834 -0.101094 19 7 0 -2.583919 0.253184 -0.702483 20 6 0 -2.487851 1.377229 -1.616500 21 1 0 -1.473682 1.446051 -2.011901 22 1 0 -3.168919 1.224759 -2.455355 23 1 0 -2.741110 2.338139 -1.135580 24 1 0 -4.609352 -0.339774 -0.823268 25 1 0 -4.308603 1.015127 0.292011 26 1 0 -3.649402 -1.940201 0.714493 27 1 0 -4.210063 -0.748621 1.912351 28 1 0 -1.735476 1.338250 0.909903 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6813363 0.3023888 0.3011383 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 513 symmetry adapted cartesian basis functions of A symmetry. There are 483 symmetry adapted basis functions of A symmetry. 483 basis functions, 734 primitive gaussians, 513 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1003.8363012338 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 483 RedAO= T EigKep= 1.02D-06 NBF= 483 NBsUse= 482 1.00D-06 EigRej= 4.32D-07 NBFU= 482 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385381/Gau-570390.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999985 0.005512 -0.000027 -0.000026 Ang= 0.63 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) = -707.583419701 A.U. after 8 cycles NFock= 8 Conv=0.99D-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 0.000016558 0.000040367 0.000043128 2 6 0.000005491 0.000004075 -0.000000213 3 6 -0.000006733 0.000001763 -0.000021484 4 6 -0.000003773 -0.000008029 0.000011966 5 6 0.000004861 0.000009720 -0.000013370 6 6 -0.000009732 -0.000003309 -0.000011546 7 6 0.000001229 -0.000009992 0.000018124 8 1 0.000004565 0.000005498 -0.000006546 9 1 0.000003127 0.000000304 0.000005703 10 8 -0.000004596 -0.000003832 0.000010565 11 6 0.000004218 0.000005778 0.000009588 12 8 0.000002778 0.000004363 -0.000002442 13 1 0.000000206 -0.000000453 -0.000001735 14 1 -0.000000439 -0.000001801 -0.000002907 15 1 0.000003556 0.000000899 0.000009234 16 8 0.000014405 -0.000002819 0.000018297 17 6 0.000001660 -0.000018276 -0.000031633 18 6 -0.000000460 -0.000005338 -0.000009224 19 7 -0.000028506 -0.000026120 -0.000001731 20 6 0.000008482 0.000000298 -0.000015434 21 1 -0.000002851 0.000004661 -0.000000737 22 1 -0.000004695 0.000003845 0.000001993 23 1 -0.000001349 0.000006026 -0.000000674 24 1 -0.000002067 0.000002334 0.000000183 25 1 0.000002841 -0.000000788 0.000000134 26 1 0.000003795 0.000000083 0.000001531 27 1 -0.000002111 -0.000000103 -0.000002818 28 1 -0.000010460 -0.000009152 -0.000007952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043128 RMS 0.000011076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034117 RMS 0.000006371 Search for a local minimum. Step number 19 out of a maximum of 167 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 11 12 13 14 15 16 17 18 19 DE= -1.21D-07 DEPred=-7.69D-08 R= 1.58D+00 Trust test= 1.58D+00 RLast= 8.18D-03 DXMaxT set to 3.00D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00115 0.00183 0.00423 0.00843 0.01501 Eigenvalues --- 0.01653 0.01903 0.02113 0.02154 0.02203 Eigenvalues --- 0.02234 0.02270 0.02290 0.02318 0.02367 Eigenvalues --- 0.03907 0.04470 0.05581 0.05954 0.06115 Eigenvalues --- 0.06341 0.07595 0.07663 0.08017 0.08254 Eigenvalues --- 0.08807 0.09056 0.10030 0.11161 0.11421 Eigenvalues --- 0.11692 0.11922 0.13376 0.15328 0.15920 Eigenvalues --- 0.16025 0.16065 0.16354 0.17494 0.18124 Eigenvalues --- 0.21247 0.22246 0.22592 0.23619 0.23743 Eigenvalues --- 0.24293 0.24748 0.26566 0.27022 0.31920 Eigenvalues --- 0.32414 0.33850 0.34100 0.34316 0.34474 Eigenvalues --- 0.34496 0.34730 0.34778 0.34919 0.34945 Eigenvalues --- 0.35007 0.35647 0.35754 0.35943 0.36150 Eigenvalues --- 0.36759 0.38193 0.39321 0.39782 0.41672 Eigenvalues --- 0.42378 0.43295 0.44404 0.46873 0.46918 Eigenvalues --- 0.48556 0.49069 0.49883 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-4.36481977D-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: 1.50850 -0.75864 0.25015 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00060404 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85382 0.00001 -0.00002 0.00004 0.00002 2.85383 R2 2.70174 -0.00001 -0.00003 0.00000 -0.00003 2.70171 R3 2.75974 0.00003 0.00003 0.00008 0.00011 2.75985 R4 2.09423 -0.00001 0.00002 -0.00004 -0.00002 2.09421 R5 2.65282 -0.00000 -0.00001 0.00001 -0.00000 2.65282 R6 2.63266 0.00000 0.00001 0.00001 0.00001 2.63267 R7 2.59950 0.00001 0.00000 0.00002 0.00002 2.59952 R8 2.04658 -0.00000 0.00000 -0.00000 -0.00000 2.04658 R9 2.61757 -0.00001 -0.00000 -0.00001 -0.00001 2.61756 R10 2.60224 0.00000 0.00000 0.00000 0.00001 2.60224 R11 2.60298 0.00000 0.00001 0.00000 0.00001 2.60299 R12 2.59890 0.00001 -0.00001 0.00002 0.00001 2.59892 R13 2.64415 -0.00000 -0.00001 0.00000 -0.00001 2.64414 R14 2.04491 0.00000 0.00000 -0.00000 0.00000 2.04491 R15 2.04449 -0.00000 -0.00000 -0.00000 -0.00001 2.04449 R16 2.70769 0.00001 0.00000 0.00001 0.00001 2.70770 R17 2.70579 0.00000 0.00000 0.00001 0.00001 2.70580 R18 2.05764 -0.00000 0.00000 -0.00000 0.00000 2.05764 R19 2.07192 -0.00000 -0.00000 -0.00001 -0.00001 2.07192 R20 2.71306 0.00003 -0.00002 0.00008 0.00006 2.71312 R21 2.88122 -0.00001 0.00005 -0.00009 -0.00004 2.88118 R22 2.06655 -0.00000 -0.00000 -0.00001 -0.00001 2.06653 R23 2.06371 0.00000 0.00000 0.00001 0.00001 2.06372 R24 2.75571 0.00000 -0.00002 0.00007 0.00005 2.75576 R25 2.06293 -0.00000 -0.00001 0.00001 -0.00000 2.06293 R26 2.08671 0.00000 0.00001 -0.00001 0.00000 2.08671 R27 2.74377 -0.00001 -0.00001 0.00001 0.00001 2.74378 R28 2.06112 -0.00000 0.00000 -0.00001 -0.00000 2.06111 R29 2.06212 -0.00000 0.00000 -0.00001 -0.00001 2.06212 R30 2.08622 0.00000 0.00001 -0.00000 0.00000 2.08622 A1 1.93410 0.00001 -0.00006 0.00008 0.00001 1.93411 A2 1.99194 0.00001 -0.00002 0.00008 0.00006 1.99200 A3 1.89576 0.00000 0.00001 0.00006 0.00007 1.89583 A4 1.82386 -0.00002 0.00003 -0.00008 -0.00006 1.82380 A5 1.88566 -0.00000 0.00007 -0.00005 0.00001 1.88568 A6 1.92943 -0.00000 -0.00002 -0.00009 -0.00011 1.92932 A7 2.07945 0.00001 -0.00003 0.00003 0.00000 2.07945 A8 2.10235 -0.00001 0.00001 -0.00001 0.00000 2.10235 A9 2.10107 -0.00000 0.00002 -0.00002 -0.00000 2.10107 A10 2.04848 -0.00000 -0.00001 0.00000 -0.00001 2.04847 A11 2.11724 0.00001 -0.00002 0.00006 0.00004 2.11727 A12 2.11747 -0.00001 0.00003 -0.00006 -0.00003 2.11743 A13 2.12780 0.00000 -0.00000 0.00001 0.00000 2.12780 A14 2.24149 -0.00000 0.00000 -0.00001 -0.00000 2.24148 A15 1.91322 0.00000 -0.00000 0.00000 0.00000 1.91322 A16 2.12520 0.00000 0.00001 -0.00000 0.00001 2.12521 A17 1.91397 0.00000 0.00000 0.00000 0.00001 1.91398 A18 2.24337 -0.00000 -0.00001 -0.00000 -0.00002 2.24335 A19 2.04053 -0.00000 -0.00000 -0.00001 -0.00001 2.04052 A20 2.11804 -0.00000 -0.00002 -0.00002 -0.00004 2.11800 A21 2.12461 0.00001 0.00002 0.00003 0.00005 2.12466 A22 2.12325 0.00001 -0.00001 0.00002 0.00001 2.12326 A23 2.07161 -0.00001 -0.00002 -0.00006 -0.00007 2.07154 A24 2.08832 0.00001 0.00003 0.00004 0.00006 2.08838 A25 1.83464 -0.00000 0.00000 -0.00000 0.00000 1.83464 A26 1.87632 -0.00000 0.00000 -0.00000 0.00000 1.87632 A27 1.90983 0.00000 -0.00001 0.00001 0.00000 1.90984 A28 1.90744 -0.00000 0.00001 -0.00002 -0.00001 1.90742 A29 1.91048 0.00000 -0.00000 0.00000 0.00000 1.91048 A30 1.90899 -0.00000 0.00000 -0.00001 -0.00001 1.90898 A31 1.94933 0.00000 -0.00000 0.00002 0.00002 1.94935 A32 1.83402 0.00000 0.00000 0.00001 0.00001 1.83403 A33 1.90172 0.00001 -0.00003 0.00007 0.00004 1.90176 A34 1.82784 0.00000 0.00003 0.00000 0.00003 1.82787 A35 1.89880 -0.00000 -0.00006 0.00001 -0.00005 1.89875 A36 1.90744 0.00000 0.00002 0.00004 0.00007 1.90751 A37 1.95159 -0.00000 0.00006 -0.00006 -0.00001 1.95158 A38 1.97178 -0.00000 -0.00004 0.00002 -0.00002 1.97176 A39 1.90371 0.00000 -0.00000 -0.00001 -0.00001 1.90371 A40 1.76922 -0.00001 0.00006 -0.00001 0.00005 1.76927 A41 1.97562 0.00000 -0.00000 -0.00002 -0.00003 1.97559 A42 1.93474 0.00000 0.00006 -0.00007 -0.00001 1.93473 A43 1.94047 0.00000 -0.00001 0.00005 0.00004 1.94051 A44 1.95203 -0.00000 -0.00009 0.00005 -0.00004 1.95199 A45 1.89107 -0.00000 -0.00002 0.00001 -0.00001 1.89106 A46 1.81071 0.00002 -0.00005 0.00007 0.00002 1.81073 A47 1.99549 -0.00000 -0.00013 -0.00001 -0.00014 1.99535 A48 2.00171 -0.00002 -0.00018 -0.00006 -0.00024 2.00147 A49 1.91621 -0.00000 0.00003 -0.00004 -0.00001 1.91619 A50 1.91183 -0.00001 0.00005 -0.00007 -0.00002 1.91181 A51 1.96539 -0.00001 -0.00011 0.00007 -0.00004 1.96534 A52 1.88649 0.00001 -0.00002 0.00003 0.00001 1.88650 A53 1.89264 0.00000 0.00003 0.00000 0.00003 1.89266 A54 1.88948 0.00001 0.00003 0.00001 0.00004 1.88952 D1 -1.86087 -0.00000 0.00086 0.00002 0.00089 -1.85999 D2 1.25397 -0.00000 0.00084 -0.00001 0.00083 1.25480 D3 2.36923 0.00001 0.00089 0.00003 0.00091 2.37015 D4 -0.79911 0.00001 0.00086 -0.00000 0.00086 -0.79825 D5 0.20796 0.00000 0.00092 0.00004 0.00096 0.20891 D6 -2.96038 0.00000 0.00089 0.00001 0.00090 -2.95948 D7 -2.48450 -0.00000 -0.00028 -0.00002 -0.00030 -2.48480 D8 -0.33127 0.00000 -0.00032 0.00006 -0.00026 -0.33153 D9 1.72375 -0.00001 -0.00029 -0.00011 -0.00040 1.72334 D10 2.77020 0.00001 0.00006 0.00000 0.00006 2.77026 D11 -1.32031 -0.00001 -0.00029 -0.00003 -0.00032 -1.32063 D12 0.65484 -0.00000 0.00013 -0.00008 0.00005 0.65489 D13 2.84752 -0.00002 -0.00022 -0.00011 -0.00033 2.84719 D14 -1.36994 0.00001 0.00004 0.00007 0.00012 -1.36982 D15 0.82274 -0.00000 -0.00030 0.00004 -0.00027 0.82247 D16 3.10881 -0.00000 -0.00007 0.00000 -0.00006 3.10874 D17 -0.02953 -0.00000 -0.00005 -0.00005 -0.00011 -0.02964 D18 -0.00606 -0.00000 -0.00004 0.00003 -0.00001 -0.00607 D19 3.13879 -0.00000 -0.00003 -0.00002 -0.00005 3.13874 D20 -3.11398 0.00000 0.00003 0.00006 0.00009 -3.11389 D21 0.03112 -0.00000 0.00001 0.00004 0.00005 0.03117 D22 0.00053 0.00000 0.00000 0.00003 0.00003 0.00056 D23 -3.13756 -0.00000 -0.00002 0.00002 -0.00000 -3.13756 D24 0.00555 -0.00000 0.00003 -0.00005 -0.00002 0.00553 D25 3.10350 -0.00000 0.00002 -0.00003 -0.00002 3.10349 D26 -3.13930 -0.00000 0.00002 0.00000 0.00002 -3.13928 D27 -0.04135 0.00000 0.00001 0.00002 0.00003 -0.04132 D28 0.00065 0.00000 0.00001 0.00002 0.00003 0.00068 D29 3.10666 0.00000 -0.00001 -0.00001 -0.00001 3.10664 D30 -3.10465 0.00000 0.00002 0.00000 0.00002 -3.10463 D31 0.00135 -0.00000 0.00001 -0.00003 -0.00002 0.00133 D32 2.99627 -0.00000 0.00004 0.00002 0.00006 2.99633 D33 -0.18465 0.00000 0.00002 0.00004 0.00006 -0.18458 D34 -0.00619 -0.00000 -0.00004 0.00004 -0.00001 -0.00619 D35 3.13394 -0.00000 0.00001 -0.00005 -0.00005 3.13389 D36 -3.10493 0.00000 -0.00003 0.00007 0.00005 -3.10488 D37 0.03520 0.00000 0.00002 -0.00002 0.00001 0.03520 D38 0.18245 -0.00000 -0.00003 -0.00000 -0.00003 0.18242 D39 -2.99783 -0.00000 -0.00005 -0.00003 -0.00008 -2.99790 D40 0.00557 -0.00000 0.00004 -0.00006 -0.00002 0.00554 D41 -3.13956 0.00000 0.00006 -0.00005 0.00001 -3.13955 D42 -3.13455 -0.00000 -0.00001 0.00003 0.00002 -3.13453 D43 0.00350 0.00000 0.00001 0.00004 0.00005 0.00356 D44 -0.29467 0.00000 0.00005 0.00003 0.00007 -0.29460 D45 -2.36804 0.00000 0.00005 0.00002 0.00007 -2.36797 D46 1.77559 -0.00000 0.00006 0.00000 0.00006 1.77565 D47 0.29530 -0.00000 -0.00004 -0.00004 -0.00008 0.29522 D48 2.36825 -0.00000 -0.00005 -0.00003 -0.00008 2.36818 D49 -1.77396 0.00000 -0.00005 -0.00001 -0.00006 -1.77403 D50 -0.10554 0.00000 0.00037 -0.00002 0.00035 -0.10519 D51 1.98352 0.00000 0.00041 -0.00009 0.00033 1.98385 D52 -2.22270 -0.00000 0.00039 -0.00006 0.00033 -2.22237 D53 0.49723 -0.00000 -0.00026 -0.00003 -0.00029 0.49693 D54 2.57679 -0.00000 -0.00024 0.00001 -0.00023 2.57657 D55 -1.57731 -0.00000 -0.00022 -0.00005 -0.00027 -1.57758 D56 -1.55611 -0.00000 -0.00023 -0.00001 -0.00024 -1.55635 D57 0.52346 0.00000 -0.00021 0.00003 -0.00018 0.52328 D58 2.65254 0.00000 -0.00019 -0.00003 -0.00022 2.65232 D59 2.57143 0.00000 -0.00024 0.00003 -0.00021 2.57123 D60 -1.63218 0.00000 -0.00022 0.00008 -0.00014 -1.63233 D61 0.49690 0.00000 -0.00020 0.00002 -0.00018 0.49671 D62 -0.70055 -0.00000 0.00011 0.00003 0.00014 -0.70042 D63 -2.88926 0.00000 0.00042 0.00003 0.00046 -2.88880 D64 -2.80509 0.00000 0.00008 0.00004 0.00012 -2.80497 D65 1.28939 0.00001 0.00040 0.00004 0.00044 1.28983 D66 1.36154 -0.00000 0.00017 -0.00004 0.00013 1.36168 D67 -0.82716 0.00000 0.00049 -0.00004 0.00045 -0.82671 D68 1.04551 -0.00000 -0.00009 -0.00002 -0.00012 1.04539 D69 3.11449 -0.00000 -0.00007 -0.00006 -0.00012 3.11437 D70 -1.06513 -0.00000 -0.00007 -0.00004 -0.00011 -1.06524 D71 3.13404 -0.00000 -0.00041 0.00001 -0.00039 3.13365 D72 -1.08016 0.00000 -0.00038 -0.00002 -0.00040 -1.08056 D73 1.02341 0.00000 -0.00038 -0.00001 -0.00039 1.02302 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002177 0.001800 NO RMS Displacement 0.000604 0.001200 YES Predicted change in Energy=-2.105911D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.343707 0.101055 -0.092650 2 6 0 0.348787 -0.044044 1.410538 3 6 0 1.308349 0.653156 2.161435 4 6 0 1.254891 0.525971 3.530107 5 6 0 0.301785 -0.260670 4.155751 6 6 0 -0.644936 -0.959765 3.439971 7 6 0 -0.606224 -0.833841 2.046968 8 1 0 -1.330486 -1.362244 1.441383 9 1 0 -1.382129 -1.577959 3.935310 10 8 0 0.506658 -0.242240 5.515569 11 6 0 1.477467 0.788881 5.733259 12 8 0 2.098197 1.068858 4.473700 13 1 0 2.229044 0.435792 6.437579 14 1 0 0.972135 1.690850 6.098237 15 1 0 2.059128 1.269236 1.682195 16 8 0 -0.755884 0.907896 -0.521488 17 6 0 -1.276808 0.372889 -1.747743 18 6 0 -0.310512 -0.744644 -2.124525 19 7 0 0.176308 -1.158010 -0.813519 20 6 0 1.364089 -1.992531 -0.843457 21 1 0 1.662179 -2.247255 0.174320 22 1 0 1.145002 -2.920270 -1.374562 23 1 0 2.216067 -1.500264 -1.344038 24 1 0 -0.793795 -1.573528 -2.645195 25 1 0 0.504506 -0.360869 -2.763121 26 1 0 -2.286111 -0.006685 -1.565785 27 1 0 -1.323565 1.166446 -2.496543 28 1 0 1.280704 0.605063 -0.402713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510184 0.000000 3 C 2.513215 1.403814 0.000000 4 C 3.759678 2.374555 1.375608 0.000000 5 C 4.263979 2.754147 2.413617 1.385151 0.000000 6 C 3.818661 2.438161 2.837515 2.413478 1.377445 7 C 2.520787 1.393150 2.426902 2.740901 2.366426 8 H 2.701375 2.135079 3.397612 3.822604 3.353442 9 H 4.692767 3.423951 3.919589 3.397732 2.149282 10 O 5.621079 4.112843 3.562957 2.256559 1.375288 11 C 5.974926 4.544623 3.578401 2.229919 2.229869 12 O 4.986625 3.698912 2.478556 1.377048 2.257395 13 H 6.805177 5.388576 4.379536 3.067654 3.066941 14 H 6.422574 5.037156 4.085127 2.834112 2.833911 15 H 2.730822 2.173423 1.083002 2.148027 3.398138 16 O 1.429684 2.420582 3.394706 4.539219 4.935664 17 C 2.332229 3.576469 4.695025 5.855649 6.143662 18 C 2.296024 3.663630 4.789990 6.003317 6.328586 19 N 1.460452 2.493412 3.662266 4.781864 5.051199 20 C 2.447038 3.147687 4.004015 5.048053 5.396287 21 H 2.706327 2.847345 3.533582 4.372410 4.652847 22 H 3.378428 4.082085 5.029844 5.995367 6.194260 23 H 2.763318 3.632493 4.213016 5.365331 5.953885 24 H 3.257856 4.482609 5.699195 6.836619 7.012614 25 H 2.714893 4.188563 5.091725 6.399553 6.922566 26 H 3.016235 3.975246 5.219933 6.228204 6.284718 27 H 3.113448 4.418974 5.374681 6.586286 6.995101 28 H 1.108208 2.139553 2.564748 3.933700 4.742085 6 7 8 9 10 6 C 0.000000 7 C 1.399219 0.000000 8 H 2.150889 1.081896 0.000000 9 H 1.082118 2.172919 2.503772 0.000000 10 O 2.479741 3.690486 4.607440 2.801585 0.000000 11 C 3.580716 4.534726 5.561668 4.124542 1.432854 12 O 3.564924 4.101608 5.182767 4.405471 2.310296 13 H 4.380981 5.378492 6.392587 4.832919 2.067956 14 H 4.087427 5.027729 6.025757 4.572300 2.071958 15 H 3.920482 3.414687 4.297925 5.002529 4.403349 16 O 4.381053 3.106930 3.055580 5.141470 6.273985 17 C 5.393292 4.038033 3.630990 6.009492 7.504321 18 C 5.578685 4.182912 3.759983 6.210022 7.700078 19 N 4.336580 2.983258 2.719691 5.015622 6.403524 20 C 4.842576 3.685004 3.588661 5.527223 6.651008 21 H 4.200582 3.263465 3.368195 4.884753 5.821018 22 H 5.497926 4.373425 4.060176 6.031826 7.419787 23 H 5.600377 4.461880 4.511725 6.389411 7.180453 24 H 6.117852 4.753811 4.127081 6.606754 8.370279 25 H 6.337053 4.959272 4.695508 7.064678 8.279540 26 H 5.353448 4.069175 3.434212 5.792075 7.615813 27 H 6.342201 5.015897 4.679913 6.993135 8.338348 28 H 4.574166 3.410554 3.753571 5.538475 6.028526 11 12 13 14 15 11 C 0.000000 12 O 1.431845 0.000000 13 H 1.088855 2.067538 0.000000 14 H 1.096411 2.072200 1.808353 0.000000 15 H 4.120703 2.798961 4.830857 4.567357 0.000000 16 O 6.642581 5.755310 7.586916 6.886206 3.593199 17 C 7.982761 7.112059 8.904743 8.267658 4.867892 18 C 8.203252 7.254464 9.008463 8.671253 4.915488 19 N 6.952964 6.050396 7.702750 7.518093 3.957919 20 C 7.141589 6.179254 7.723884 7.868166 4.183433 21 H 6.336722 5.447145 6.837287 7.146862 3.846682 22 H 8.024304 7.143101 8.571339 8.782656 5.266056 23 H 7.474881 6.360846 8.018856 8.192560 4.105221 24 H 8.996560 8.125545 9.781191 9.498541 5.911580 25 H 8.628850 7.546890 9.394763 9.107793 4.983465 26 H 8.250666 7.540181 9.199795 8.499119 5.573010 27 H 8.701608 7.765454 9.642273 8.911537 5.377270 28 H 6.141878 4.966166 6.907793 6.598220 2.322479 16 17 18 19 20 16 O 0.000000 17 C 1.435721 0.000000 18 C 2.344989 1.524655 0.000000 19 N 2.285221 2.308240 1.458287 0.000000 20 C 3.606997 3.658863 2.450030 1.451945 0.000000 21 H 4.035611 4.381452 3.381425 2.090477 1.090693 22 H 4.358435 4.104793 2.722923 2.087749 1.091225 23 H 3.912585 3.983950 2.750223 2.135230 1.103982 24 H 3.266349 2.197103 1.091654 2.113951 2.842233 25 H 2.867624 2.177722 1.104239 2.131688 2.662013 26 H 2.066061 1.093562 2.181688 2.820453 4.217736 27 H 2.071220 1.092072 2.194753 3.238099 4.464898 28 H 2.062403 2.898944 2.705238 2.120584 2.636039 21 22 23 24 25 21 H 0.000000 22 H 1.766199 0.000000 23 H 1.780505 1.778913 0.000000 24 H 3.799392 2.680887 3.279886 0.000000 25 H 3.677937 2.981420 2.498292 1.780459 0.000000 26 H 4.861801 4.505338 4.748637 2.418083 3.057221 27 H 5.263225 4.904479 4.579149 2.794676 2.396998 28 H 2.934997 3.659355 2.488654 3.752136 2.665902 26 27 28 26 H 0.000000 27 H 1.780181 0.000000 28 H 3.801202 3.388435 0.000000 Stoichiometry C11H13NO3 Framework group C1[X(C11H13NO3)] Deg. of freedom 78 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 -1.685386 0.335260 0.444207 2 6 0 -0.243068 0.022459 0.124006 3 6 0 0.767277 0.844509 0.647581 4 6 0 2.069717 0.503232 0.365661 5 6 0 2.386231 -0.601055 -0.408297 6 6 0 1.412287 -1.417899 -0.938914 7 6 0 0.083135 -1.086089 -0.654185 8 1 0 -0.717457 -1.698685 -1.046968 9 1 0 1.666919 -2.274928 -1.548539 10 8 0 3.750148 -0.679933 -0.566182 11 6 0 4.288549 0.281730 0.349460 12 8 0 3.224072 1.163328 0.723430 13 1 0 5.074675 0.851027 -0.144008 14 1 0 4.661923 -0.236317 1.240716 15 1 0 0.530688 1.711375 1.252115 16 8 0 -2.212924 -0.605208 1.382940 17 6 0 -3.577267 -0.891696 1.039739 18 6 0 -3.899500 0.066975 -0.101178 19 7 0 -2.584106 0.249276 -0.703760 20 6 0 -2.488516 1.368828 -1.623330 21 1 0 -1.474389 1.436080 -2.019099 22 1 0 -3.169557 1.211925 -2.461386 23 1 0 -2.742140 2.331983 -1.147112 24 1 0 -4.609529 -0.344613 -0.821014 25 1 0 -4.308747 1.016336 0.286860 26 1 0 -3.649421 -1.936577 0.725263 27 1 0 -4.209736 -0.738459 1.916735 28 1 0 -1.735606 1.342895 0.902765 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6813785 0.3023679 0.3011301 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 513 symmetry adapted cartesian basis functions of A symmetry. There are 483 symmetry adapted basis functions of A symmetry. 483 basis functions, 734 primitive gaussians, 513 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1003.8274283165 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 483 RedAO= T EigKep= 1.02D-06 NBF= 483 NBsUse= 482 1.00D-06 EigRej= 4.32D-07 NBFU= 482 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385381/Gau-570390.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999997 0.002411 -0.000017 -0.000014 Ang= 0.28 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) = -707.583419651 A.U. after 8 cycles NFock= 8 Conv=0.34D-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 0.000002119 0.000019537 0.000003914 2 6 -0.000000156 -0.000000616 -0.000005553 3 6 -0.000001672 -0.000000262 -0.000011899 4 6 -0.000001277 -0.000001366 0.000005140 5 6 0.000000803 0.000001932 -0.000006759 6 6 -0.000002680 -0.000002008 -0.000003546 7 6 -0.000000009 -0.000002253 0.000006856 8 1 0.000001391 0.000001332 -0.000003023 9 1 0.000001119 -0.000000140 0.000001558 10 8 -0.000002240 -0.000001750 0.000004686 11 6 -0.000000253 0.000003940 0.000003418 12 8 0.000001889 0.000002277 -0.000003684 13 1 -0.000000108 -0.000000307 -0.000001503 14 1 0.000000273 -0.000000226 -0.000000926 15 1 0.000002356 0.000001453 0.000005517 16 8 -0.000000458 0.000010167 0.000009118 17 6 -0.000003114 -0.000013037 -0.000013695 18 6 0.000004284 0.000006165 0.000003630 19 7 -0.000006046 -0.000017278 -0.000005891 20 6 0.000005525 -0.000008737 -0.000002549 21 1 0.000000591 0.000001449 -0.000000025 22 1 0.000000108 0.000000984 -0.000000164 23 1 -0.000001033 0.000001901 0.000000984 24 1 0.000000763 -0.000001092 0.000003946 25 1 0.000002203 -0.000002869 0.000001865 26 1 0.000000624 0.000002198 0.000003801 27 1 -0.000000312 0.000001933 0.000003942 28 1 -0.000004690 -0.000003326 0.000000844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019537 RMS 0.000004992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014189 RMS 0.000002671 Search for a local minimum. Step number 20 out of a maximum of 167 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 11 12 13 14 15 16 17 18 19 20 DE= 5.05D-08 DEPred=-2.11D-08 R=-2.40D+00 Trust test=-2.40D+00 RLast= 2.75D-03 DXMaxT set to 1.50D+00 ITU= -1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00112 0.00180 0.00408 0.00844 0.01469 Eigenvalues --- 0.01657 0.01706 0.02106 0.02129 0.02203 Eigenvalues --- 0.02235 0.02267 0.02290 0.02313 0.02374 Eigenvalues --- 0.03907 0.04450 0.05597 0.05972 0.06122 Eigenvalues --- 0.06346 0.07599 0.07658 0.08003 0.08326 Eigenvalues --- 0.08747 0.09010 0.10016 0.11253 0.11436 Eigenvalues --- 0.11693 0.11923 0.13381 0.15333 0.15894 Eigenvalues --- 0.15939 0.16051 0.16146 0.16646 0.18237 Eigenvalues --- 0.21788 0.22405 0.23198 0.23656 0.23810 Eigenvalues --- 0.24237 0.24841 0.25960 0.27092 0.31986 Eigenvalues --- 0.32383 0.33860 0.34089 0.34246 0.34398 Eigenvalues --- 0.34483 0.34617 0.34777 0.34919 0.34927 Eigenvalues --- 0.35005 0.35485 0.35756 0.35946 0.36081 Eigenvalues --- 0.36379 0.37418 0.38818 0.39377 0.41458 Eigenvalues --- 0.42258 0.43112 0.45217 0.46829 0.46895 Eigenvalues --- 0.48581 0.49017 0.49627 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-4.04004928D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.60267 -0.76592 0.16325 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00014165 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85383 -0.00001 0.00001 -0.00005 -0.00003 2.85380 R2 2.70171 0.00000 0.00000 -0.00000 -0.00000 2.70171 R3 2.75985 0.00001 0.00007 -0.00001 0.00007 2.75992 R4 2.09421 -0.00001 -0.00003 0.00001 -0.00002 2.09419 R5 2.65282 -0.00000 0.00000 -0.00001 -0.00001 2.65281 R6 2.63267 0.00000 0.00001 0.00000 0.00001 2.63268 R7 2.59952 0.00000 0.00001 -0.00000 0.00001 2.59953 R8 2.04658 -0.00000 -0.00000 0.00000 0.00000 2.04658 R9 2.61756 -0.00000 -0.00001 0.00000 -0.00001 2.61755 R10 2.60224 -0.00000 0.00000 -0.00000 -0.00000 2.60224 R11 2.60299 0.00000 0.00000 0.00000 0.00001 2.60300 R12 2.59892 0.00000 0.00002 -0.00000 0.00001 2.59893 R13 2.64414 -0.00000 -0.00000 -0.00001 -0.00001 2.64413 R14 2.04491 0.00000 -0.00000 0.00000 0.00000 2.04491 R15 2.04449 0.00000 -0.00000 0.00000 -0.00000 2.04449 R16 2.70770 0.00000 0.00001 0.00000 0.00001 2.70771 R17 2.70580 0.00000 0.00001 0.00000 0.00001 2.70580 R18 2.05764 -0.00000 -0.00000 -0.00000 -0.00000 2.05764 R19 2.07192 -0.00000 -0.00001 0.00000 -0.00000 2.07191 R20 2.71312 0.00001 0.00005 -0.00002 0.00003 2.71315 R21 2.88118 0.00000 -0.00006 0.00005 -0.00001 2.88117 R22 2.06653 -0.00000 -0.00001 0.00000 -0.00000 2.06653 R23 2.06372 -0.00000 0.00000 -0.00001 -0.00000 2.06371 R24 2.75576 -0.00001 0.00004 -0.00005 -0.00001 2.75575 R25 2.06293 -0.00000 -0.00000 -0.00000 -0.00000 2.06292 R26 2.08671 -0.00000 -0.00000 0.00000 -0.00000 2.08671 R27 2.74378 0.00001 0.00001 0.00001 0.00002 2.74380 R28 2.06111 -0.00000 -0.00000 0.00000 0.00000 2.06111 R29 2.06212 -0.00000 -0.00001 0.00000 -0.00000 2.06211 R30 2.08622 -0.00000 -0.00000 0.00000 -0.00000 2.08622 A1 1.93411 -0.00000 0.00004 -0.00004 0.00000 1.93411 A2 1.99200 -0.00001 0.00003 -0.00007 -0.00005 1.99195 A3 1.89583 0.00000 0.00005 -0.00002 0.00002 1.89586 A4 1.82380 0.00000 -0.00004 0.00007 0.00003 1.82384 A5 1.88568 -0.00000 -0.00002 0.00003 0.00001 1.88569 A6 1.92932 0.00000 -0.00006 0.00004 -0.00001 1.92931 A7 2.07945 0.00000 0.00002 -0.00001 0.00001 2.07946 A8 2.10235 -0.00000 -0.00001 -0.00001 -0.00002 2.10234 A9 2.10107 0.00000 -0.00001 0.00002 0.00001 2.10108 A10 2.04847 -0.00000 -0.00000 -0.00001 -0.00001 2.04846 A11 2.11727 0.00001 0.00005 0.00001 0.00005 2.11733 A12 2.11743 -0.00000 -0.00004 0.00000 -0.00004 2.11739 A13 2.12780 0.00000 0.00000 0.00000 0.00000 2.12781 A14 2.24148 -0.00000 -0.00001 -0.00001 -0.00001 2.24147 A15 1.91322 0.00000 0.00000 0.00001 0.00001 1.91323 A16 2.12521 0.00000 0.00000 0.00001 0.00001 2.12522 A17 1.91398 -0.00000 0.00000 -0.00000 0.00000 1.91398 A18 2.24335 -0.00000 -0.00001 -0.00000 -0.00001 2.24334 A19 2.04052 -0.00000 -0.00001 -0.00000 -0.00001 2.04051 A20 2.11800 -0.00000 -0.00002 0.00001 -0.00001 2.11799 A21 2.12466 0.00000 0.00003 -0.00000 0.00003 2.12469 A22 2.12326 0.00000 0.00001 -0.00001 0.00001 2.12326 A23 2.07154 -0.00000 -0.00005 0.00001 -0.00004 2.07150 A24 2.08838 0.00000 0.00003 -0.00000 0.00003 2.08841 A25 1.83464 -0.00000 -0.00000 -0.00000 -0.00000 1.83464 A26 1.87632 0.00000 -0.00000 0.00001 0.00000 1.87632 A27 1.90984 -0.00000 0.00000 -0.00001 -0.00001 1.90983 A28 1.90742 0.00000 -0.00001 0.00001 0.00000 1.90743 A29 1.91048 -0.00000 -0.00000 -0.00001 -0.00001 1.91047 A30 1.90898 -0.00000 -0.00001 0.00000 -0.00000 1.90898 A31 1.94935 0.00000 0.00001 -0.00000 0.00001 1.94936 A32 1.83403 -0.00000 0.00001 -0.00001 -0.00000 1.83403 A33 1.90176 -0.00001 0.00003 -0.00006 -0.00003 1.90173 A34 1.82787 0.00000 0.00000 -0.00000 -0.00000 1.82787 A35 1.89875 -0.00000 -0.00000 -0.00003 -0.00004 1.89871 A36 1.90751 -0.00000 0.00001 -0.00006 -0.00005 1.90747 A37 1.95158 0.00000 -0.00003 0.00005 0.00002 1.95160 A38 1.97176 0.00000 0.00002 0.00003 0.00005 1.97181 A39 1.90371 -0.00000 -0.00000 0.00001 0.00001 1.90372 A40 1.76927 0.00000 -0.00000 0.00002 0.00001 1.76929 A41 1.97559 -0.00000 -0.00001 0.00001 -0.00000 1.97559 A42 1.93473 0.00000 -0.00002 0.00006 0.00004 1.93477 A43 1.94051 -0.00000 0.00002 -0.00005 -0.00004 1.94047 A44 1.95199 -0.00000 0.00001 -0.00003 -0.00003 1.95196 A45 1.89106 0.00000 0.00001 0.00000 0.00001 1.89107 A46 1.81073 -0.00000 0.00003 -0.00007 -0.00004 1.81068 A47 1.99535 0.00000 -0.00005 0.00002 -0.00003 1.99532 A48 2.00147 -0.00000 -0.00009 0.00004 -0.00004 2.00142 A49 1.91619 0.00000 -0.00002 0.00002 0.00001 1.91620 A50 1.91181 0.00000 -0.00003 0.00004 0.00001 1.91182 A51 1.96534 -0.00000 0.00001 -0.00005 -0.00004 1.96530 A52 1.88650 0.00000 0.00001 -0.00000 0.00001 1.88651 A53 1.89266 0.00000 0.00001 -0.00001 0.00000 1.89267 A54 1.88952 0.00000 0.00002 -0.00000 0.00002 1.88953 D1 -1.85999 0.00000 0.00020 0.00003 0.00024 -1.85975 D2 1.25480 0.00000 0.00018 0.00006 0.00024 1.25504 D3 2.37015 -0.00000 0.00021 0.00002 0.00023 2.37037 D4 -0.79825 -0.00000 0.00019 0.00005 0.00023 -0.79802 D5 0.20891 0.00000 0.00023 0.00003 0.00026 0.20917 D6 -2.95948 0.00000 0.00021 0.00006 0.00027 -2.95922 D7 -2.48480 0.00000 0.00007 0.00005 0.00011 -2.48469 D8 -0.33153 -0.00000 0.00009 -0.00002 0.00008 -0.33145 D9 1.72334 0.00000 0.00000 0.00008 0.00008 1.72342 D10 2.77026 0.00000 -0.00004 0.00001 -0.00003 2.77023 D11 -1.32063 -0.00000 -0.00015 0.00002 -0.00013 -1.32077 D12 0.65489 0.00000 -0.00007 0.00005 -0.00002 0.65487 D13 2.84719 0.00000 -0.00019 0.00006 -0.00013 2.84706 D14 -1.36982 0.00000 0.00000 -0.00004 -0.00004 -1.36986 D15 0.82247 -0.00000 -0.00012 -0.00003 -0.00015 0.82232 D16 3.10874 -0.00000 -0.00002 -0.00000 -0.00002 3.10872 D17 -0.02964 -0.00000 -0.00005 0.00003 -0.00002 -0.02966 D18 -0.00607 -0.00000 0.00000 -0.00003 -0.00003 -0.00609 D19 3.13874 -0.00000 -0.00003 -0.00000 -0.00003 3.13871 D20 -3.11389 0.00000 0.00004 -0.00002 0.00002 -3.11387 D21 0.03117 -0.00000 0.00003 -0.00002 0.00001 0.03118 D22 0.00056 0.00000 0.00002 0.00001 0.00003 0.00059 D23 -3.13756 0.00000 0.00001 0.00001 0.00001 -3.13755 D24 0.00553 0.00000 -0.00003 0.00003 0.00001 0.00553 D25 3.10349 0.00000 -0.00002 0.00002 0.00001 3.10349 D26 -3.13928 0.00000 0.00001 0.00000 0.00001 -3.13927 D27 -0.04132 0.00000 0.00002 -0.00001 0.00001 -0.04131 D28 0.00068 0.00000 0.00002 -0.00001 0.00002 0.00070 D29 3.10664 0.00000 -0.00000 0.00001 0.00000 3.10665 D30 -3.10463 0.00000 0.00001 0.00000 0.00002 -3.10461 D31 0.00133 0.00000 -0.00001 0.00002 0.00001 0.00134 D32 2.99633 -0.00000 0.00002 0.00000 0.00002 2.99634 D33 -0.18458 -0.00000 0.00003 -0.00001 0.00002 -0.18457 D34 -0.00619 -0.00000 0.00000 -0.00002 -0.00002 -0.00621 D35 3.13389 -0.00000 -0.00004 0.00001 -0.00002 3.13387 D36 -3.10488 -0.00000 0.00003 -0.00004 -0.00000 -3.10489 D37 0.03520 -0.00000 -0.00001 -0.00000 -0.00001 0.03519 D38 0.18242 -0.00000 -0.00001 -0.00002 -0.00002 0.18239 D39 -2.99790 -0.00000 -0.00004 -0.00000 -0.00004 -2.99794 D40 0.00554 0.00000 -0.00002 0.00002 -0.00000 0.00554 D41 -3.13955 0.00000 -0.00001 0.00002 0.00001 -3.13954 D42 -3.13453 0.00000 0.00002 -0.00001 0.00000 -3.13453 D43 0.00356 0.00000 0.00003 -0.00002 0.00002 0.00357 D44 -0.29460 0.00000 0.00003 0.00001 0.00003 -0.29457 D45 -2.36797 0.00000 0.00002 0.00002 0.00005 -2.36792 D46 1.77565 0.00000 0.00001 0.00003 0.00004 1.77569 D47 0.29522 0.00000 -0.00003 0.00000 -0.00003 0.29519 D48 2.36818 -0.00000 -0.00003 -0.00002 -0.00004 2.36813 D49 -1.77403 -0.00000 -0.00001 -0.00002 -0.00004 -1.77406 D50 -0.10519 0.00000 -0.00008 -0.00002 -0.00010 -0.10529 D51 1.98385 0.00000 -0.00011 0.00002 -0.00010 1.98375 D52 -2.22237 -0.00000 -0.00011 -0.00002 -0.00013 -2.22251 D53 0.49693 0.00000 0.00004 0.00007 0.00010 0.49704 D54 2.57657 -0.00000 0.00005 0.00002 0.00007 2.57663 D55 -1.57758 0.00000 0.00004 0.00007 0.00011 -1.57747 D56 -1.55635 0.00000 0.00006 0.00008 0.00014 -1.55621 D57 0.52328 0.00000 0.00007 0.00003 0.00010 0.52338 D58 2.65232 0.00000 0.00006 0.00008 0.00014 2.65247 D59 2.57123 0.00000 0.00007 0.00001 0.00007 2.57130 D60 -1.63233 -0.00000 0.00008 -0.00004 0.00004 -1.63229 D61 0.49671 -0.00000 0.00007 0.00001 0.00008 0.49679 D62 -0.70042 0.00000 0.00000 -0.00004 -0.00004 -0.70045 D63 -2.88880 -0.00000 0.00010 -0.00004 0.00006 -2.88874 D64 -2.80497 0.00000 0.00001 -0.00004 -0.00002 -2.80499 D65 1.28983 -0.00000 0.00011 -0.00003 0.00008 1.28991 D66 1.36168 0.00000 -0.00002 0.00002 0.00000 1.36168 D67 -0.82671 0.00000 0.00008 0.00003 0.00010 -0.82660 D68 1.04539 0.00000 0.00004 0.00001 0.00006 1.04545 D69 3.11437 0.00000 0.00003 0.00005 0.00008 3.11445 D70 -1.06524 0.00000 0.00004 0.00004 0.00008 -1.06516 D71 3.13365 -0.00000 -0.00002 -0.00004 -0.00006 3.13359 D72 -1.08056 -0.00000 -0.00004 -0.00000 -0.00004 -1.08060 D73 1.02302 -0.00000 -0.00003 -0.00001 -0.00004 1.02298 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000467 0.001800 YES RMS Displacement 0.000142 0.001200 YES Predicted change in Energy=-3.142849D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5102 -DE/DX = 0.0 ! ! R2 R(1,16) 1.4297 -DE/DX = 0.0 ! ! R3 R(1,19) 1.4605 -DE/DX = 0.0 ! ! R4 R(1,28) 1.1082 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4038 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3932 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3756 -DE/DX = 0.0 ! ! R8 R(3,15) 1.083 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3852 -DE/DX = 0.0 ! ! R10 R(4,12) 1.377 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3774 -DE/DX = 0.0 ! ! R12 R(5,10) 1.3753 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3992 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0821 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0819 -DE/DX = 0.0 ! ! R16 R(10,11) 1.4329 -DE/DX = 0.0 ! ! R17 R(11,12) 1.4318 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0889 -DE/DX = 0.0 ! ! R19 R(11,14) 1.0964 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4357 -DE/DX = 0.0 ! ! R21 R(17,18) 1.5247 -DE/DX = 0.0 ! ! R22 R(17,26) 1.0936 -DE/DX = 0.0 ! ! R23 R(17,27) 1.0921 -DE/DX = 0.0 ! ! R24 R(18,19) 1.4583 -DE/DX = 0.0 ! ! R25 R(18,24) 1.0917 -DE/DX = 0.0 ! ! R26 R(18,25) 1.1042 -DE/DX = 0.0 ! ! R27 R(19,20) 1.4519 -DE/DX = 0.0 ! ! R28 R(20,21) 1.0907 -DE/DX = 0.0 ! ! R29 R(20,22) 1.0912 -DE/DX = 0.0 ! ! R30 R(20,23) 1.104 -DE/DX = 0.0 ! ! A1 A(2,1,16) 110.8163 -DE/DX = 0.0 ! ! A2 A(2,1,19) 114.1333 -DE/DX = 0.0 ! ! A3 A(2,1,28) 108.6233 -DE/DX = 0.0 ! ! A4 A(16,1,19) 104.4963 -DE/DX = 0.0 ! ! A5 A(16,1,28) 108.0415 -DE/DX = 0.0 ! ! A6 A(19,1,28) 110.542 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.1437 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.4559 -DE/DX = 0.0 ! ! A9 A(3,2,7) 120.3825 -DE/DX = 0.0 ! ! A10 A(2,3,4) 117.3689 -DE/DX = 0.0 ! ! A11 A(2,3,15) 121.3109 -DE/DX = 0.0 ! ! A12 A(4,3,15) 121.3199 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.9142 -DE/DX = 0.0 ! ! A14 A(3,4,12) 128.4276 -DE/DX = 0.0 ! ! A15 A(5,4,12) 109.6197 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.7655 -DE/DX = 0.0 ! ! A17 A(4,5,10) 109.6629 -DE/DX = 0.0 ! ! A18 A(6,5,10) 128.5344 -DE/DX = 0.0 ! ! A19 A(5,6,7) 116.9134 -DE/DX = 0.0 ! ! A20 A(5,6,9) 121.3525 -DE/DX = 0.0 ! ! A21 A(7,6,9) 121.7341 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.6537 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.6906 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.6554 -DE/DX = 0.0 ! ! A25 A(5,10,11) 105.1171 -DE/DX = 0.0 ! ! A26 A(10,11,12) 107.505 -DE/DX = 0.0 ! ! A27 A(10,11,13) 109.4255 -DE/DX = 0.0 ! ! A28 A(10,11,14) 109.2874 -DE/DX = 0.0 ! ! A29 A(12,11,13) 109.4624 -DE/DX = 0.0 ! ! A30 A(12,11,14) 109.3768 -DE/DX = 0.0 ! ! A31 A(13,11,14) 111.6893 -DE/DX = 0.0 ! ! A32 A(4,12,11) 105.0822 -DE/DX = 0.0 ! ! A33 A(1,16,17) 108.9626 -DE/DX = 0.0 ! ! A34 A(16,17,18) 104.7293 -DE/DX = 0.0 ! ! A35 A(16,17,26) 108.7902 -DE/DX = 0.0 ! ! A36 A(16,17,27) 109.2923 -DE/DX = 0.0 ! ! A37 A(18,17,26) 111.8175 -DE/DX = 0.0 ! ! A38 A(18,17,27) 112.9736 -DE/DX = 0.0 ! ! A39 A(26,17,27) 109.0743 -DE/DX = 0.0 ! ! A40 A(17,18,19) 101.3719 -DE/DX = 0.0 ! ! A41 A(17,18,24) 113.1931 -DE/DX = 0.0 ! ! A42 A(17,18,25) 110.8519 -DE/DX = 0.0 ! ! A43 A(19,18,24) 111.1828 -DE/DX = 0.0 ! ! A44 A(19,18,25) 111.8407 -DE/DX = 0.0 ! ! A45 A(24,18,25) 108.3496 -DE/DX = 0.0 ! ! A46 A(1,19,18) 103.7469 -DE/DX = 0.0 ! ! A47 A(1,19,20) 114.3252 -DE/DX = 0.0 ! ! A48 A(18,19,20) 114.6755 -DE/DX = 0.0 ! ! A49 A(19,20,21) 109.7898 -DE/DX = 0.0 ! ! A50 A(19,20,22) 109.5386 -DE/DX = 0.0 ! ! A51 A(19,20,23) 112.6057 -DE/DX = 0.0 ! ! A52 A(21,20,22) 108.0885 -DE/DX = 0.0 ! ! A53 A(21,20,23) 108.4417 -DE/DX = 0.0 ! ! A54 A(22,20,23) 108.2613 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) -106.5694 -DE/DX = 0.0 ! ! D2 D(16,1,2,7) 71.8948 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 135.7994 -DE/DX = 0.0 ! ! D4 D(19,1,2,7) -45.7365 -DE/DX = 0.0 ! ! D5 D(28,1,2,3) 11.9699 -DE/DX = 0.0 ! ! D6 D(28,1,2,7) -169.566 -DE/DX = 0.0 ! ! D7 D(2,1,16,17) -142.3685 -DE/DX = 0.0 ! ! D8 D(19,1,16,17) -18.995 -DE/DX = 0.0 ! ! D9 D(28,1,16,17) 98.7403 -DE/DX = 0.0 ! ! D10 D(2,1,19,18) 158.7242 -DE/DX = 0.0 ! ! D11 D(2,1,19,20) -75.6667 -DE/DX = 0.0 ! ! D12 D(16,1,19,18) 37.5227 -DE/DX = 0.0 ! ! D13 D(16,1,19,20) 163.1318 -DE/DX = 0.0 ! ! D14 D(28,1,19,18) -78.4851 -DE/DX = 0.0 ! ! D15 D(28,1,19,20) 47.124 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 178.1178 -DE/DX = 0.0 ! ! D17 D(1,2,3,15) -1.6981 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) -0.3475 -DE/DX = 0.0 ! ! D19 D(7,2,3,15) 179.8365 -DE/DX = 0.0 ! ! D20 D(1,2,7,6) -178.413 -DE/DX = 0.0 ! ! D21 D(1,2,7,8) 1.7858 -DE/DX = 0.0 ! ! D22 D(3,2,7,6) 0.0321 -DE/DX = 0.0 ! ! D23 D(3,2,7,8) -179.7691 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) 0.3166 -DE/DX = 0.0 ! ! D25 D(2,3,4,12) 177.8166 -DE/DX = 0.0 ! ! D26 D(15,3,4,5) -179.8674 -DE/DX = 0.0 ! ! D27 D(15,3,4,12) -2.3674 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 0.039 -DE/DX = 0.0 ! ! D29 D(3,4,5,10) 177.9975 -DE/DX = 0.0 ! ! D30 D(12,4,5,6) -177.882 -DE/DX = 0.0 ! ! D31 D(12,4,5,10) 0.0765 -DE/DX = 0.0 ! ! D32 D(3,4,12,11) 171.6769 -DE/DX = 0.0 ! ! D33 D(5,4,12,11) -10.5759 -DE/DX = 0.0 ! ! D34 D(4,5,6,7) -0.3547 -DE/DX = 0.0 ! ! D35 D(4,5,6,9) 179.5589 -DE/DX = 0.0 ! ! D36 D(10,5,6,7) -177.8967 -DE/DX = 0.0 ! ! D37 D(10,5,6,9) 2.0169 -DE/DX = 0.0 ! ! D38 D(4,5,10,11) 10.4518 -DE/DX = 0.0 ! ! D39 D(6,5,10,11) -171.7673 -DE/DX = 0.0 ! ! D40 D(5,6,7,2) 0.3177 -DE/DX = 0.0 ! ! D41 D(5,6,7,8) -179.8831 -DE/DX = 0.0 ! ! D42 D(9,6,7,2) -179.5956 -DE/DX = 0.0 ! ! D43 D(9,6,7,8) 0.2037 -DE/DX = 0.0 ! ! D44 D(5,10,11,12) -16.8793 -DE/DX = 0.0 ! ! D45 D(5,10,11,13) -135.6745 -DE/DX = 0.0 ! ! D46 D(5,10,11,14) 101.7374 -DE/DX = 0.0 ! ! D47 D(10,11,12,4) 16.9149 -DE/DX = 0.0 ! ! D48 D(13,11,12,4) 135.6865 -DE/DX = 0.0 ! ! D49 D(14,11,12,4) -101.6442 -DE/DX = 0.0 ! ! D50 D(1,16,17,18) -6.0271 -DE/DX = 0.0 ! ! D51 D(1,16,17,26) 113.6663 -DE/DX = 0.0 ! ! D52 D(1,16,17,27) -127.3327 -DE/DX = 0.0 ! ! D53 D(16,17,18,19) 28.4722 -DE/DX = 0.0 ! ! D54 D(16,17,18,24) 147.6264 -DE/DX = 0.0 ! ! D55 D(16,17,18,25) -90.3885 -DE/DX = 0.0 ! ! D56 D(26,17,18,19) -89.1724 -DE/DX = 0.0 ! ! D57 D(26,17,18,24) 29.9818 -DE/DX = 0.0 ! ! D58 D(26,17,18,25) 151.9668 -DE/DX = 0.0 ! ! D59 D(27,17,18,19) 147.3205 -DE/DX = 0.0 ! ! D60 D(27,17,18,24) -93.5254 -DE/DX = 0.0 ! ! D61 D(27,17,18,25) 28.4597 -DE/DX = 0.0 ! ! D62 D(17,18,19,1) -40.1309 -DE/DX = 0.0 ! ! D63 D(17,18,19,20) -165.5161 -DE/DX = 0.0 ! ! D64 D(24,18,19,1) -160.7127 -DE/DX = 0.0 ! ! D65 D(24,18,19,20) 73.902 -DE/DX = 0.0 ! ! D66 D(25,18,19,1) 78.0183 -DE/DX = 0.0 ! ! D67 D(25,18,19,20) -47.3669 -DE/DX = 0.0 ! ! D68 D(1,19,20,21) 59.8965 -DE/DX = 0.0 ! ! D69 D(1,19,20,22) 178.4401 -DE/DX = 0.0 ! ! D70 D(1,19,20,23) -61.0338 -DE/DX = 0.0 ! ! D71 D(18,19,20,21) 179.5449 -DE/DX = 0.0 ! ! D72 D(18,19,20,22) -61.9115 -DE/DX = 0.0 ! ! D73 D(18,19,20,23) 58.6146 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.343707 0.101055 -0.092650 2 6 0 0.348787 -0.044044 1.410538 3 6 0 1.308349 0.653156 2.161435 4 6 0 1.254891 0.525971 3.530107 5 6 0 0.301785 -0.260670 4.155751 6 6 0 -0.644936 -0.959765 3.439971 7 6 0 -0.606224 -0.833841 2.046968 8 1 0 -1.330486 -1.362244 1.441383 9 1 0 -1.382129 -1.577959 3.935310 10 8 0 0.506658 -0.242240 5.515569 11 6 0 1.477467 0.788881 5.733259 12 8 0 2.098197 1.068858 4.473700 13 1 0 2.229044 0.435792 6.437579 14 1 0 0.972135 1.690850 6.098237 15 1 0 2.059128 1.269236 1.682195 16 8 0 -0.755884 0.907896 -0.521488 17 6 0 -1.276808 0.372889 -1.747743 18 6 0 -0.310512 -0.744644 -2.124525 19 7 0 0.176308 -1.158010 -0.813519 20 6 0 1.364089 -1.992531 -0.843457 21 1 0 1.662179 -2.247255 0.174320 22 1 0 1.145002 -2.920270 -1.374562 23 1 0 2.216067 -1.500264 -1.344038 24 1 0 -0.793795 -1.573528 -2.645195 25 1 0 0.504506 -0.360869 -2.763121 26 1 0 -2.286111 -0.006685 -1.565785 27 1 0 -1.323565 1.166446 -2.496543 28 1 0 1.280704 0.605063 -0.402713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510184 0.000000 3 C 2.513215 1.403814 0.000000 4 C 3.759678 2.374555 1.375608 0.000000 5 C 4.263979 2.754147 2.413617 1.385151 0.000000 6 C 3.818661 2.438161 2.837515 2.413478 1.377445 7 C 2.520787 1.393150 2.426902 2.740901 2.366426 8 H 2.701375 2.135079 3.397612 3.822604 3.353442 9 H 4.692767 3.423951 3.919589 3.397732 2.149282 10 O 5.621079 4.112843 3.562957 2.256559 1.375288 11 C 5.974926 4.544623 3.578401 2.229919 2.229869 12 O 4.986625 3.698912 2.478556 1.377048 2.257395 13 H 6.805177 5.388576 4.379536 3.067654 3.066941 14 H 6.422574 5.037156 4.085127 2.834112 2.833911 15 H 2.730822 2.173423 1.083002 2.148027 3.398138 16 O 1.429684 2.420582 3.394706 4.539219 4.935664 17 C 2.332229 3.576469 4.695025 5.855649 6.143662 18 C 2.296024 3.663630 4.789990 6.003317 6.328586 19 N 1.460452 2.493412 3.662266 4.781864 5.051199 20 C 2.447038 3.147687 4.004015 5.048053 5.396287 21 H 2.706327 2.847345 3.533582 4.372410 4.652847 22 H 3.378428 4.082085 5.029844 5.995367 6.194260 23 H 2.763318 3.632493 4.213016 5.365331 5.953885 24 H 3.257856 4.482609 5.699195 6.836619 7.012614 25 H 2.714893 4.188563 5.091725 6.399553 6.922566 26 H 3.016235 3.975246 5.219933 6.228204 6.284718 27 H 3.113448 4.418974 5.374681 6.586286 6.995101 28 H 1.108208 2.139553 2.564748 3.933700 4.742085 6 7 8 9 10 6 C 0.000000 7 C 1.399219 0.000000 8 H 2.150889 1.081896 0.000000 9 H 1.082118 2.172919 2.503772 0.000000 10 O 2.479741 3.690486 4.607440 2.801585 0.000000 11 C 3.580716 4.534726 5.561668 4.124542 1.432854 12 O 3.564924 4.101608 5.182767 4.405471 2.310296 13 H 4.380981 5.378492 6.392587 4.832919 2.067956 14 H 4.087427 5.027729 6.025757 4.572300 2.071958 15 H 3.920482 3.414687 4.297925 5.002529 4.403349 16 O 4.381053 3.106930 3.055580 5.141470 6.273985 17 C 5.393292 4.038033 3.630990 6.009492 7.504321 18 C 5.578685 4.182912 3.759983 6.210022 7.700078 19 N 4.336580 2.983258 2.719691 5.015622 6.403524 20 C 4.842576 3.685004 3.588661 5.527223 6.651008 21 H 4.200582 3.263465 3.368195 4.884753 5.821018 22 H 5.497926 4.373425 4.060176 6.031826 7.419787 23 H 5.600377 4.461880 4.511725 6.389411 7.180453 24 H 6.117852 4.753811 4.127081 6.606754 8.370279 25 H 6.337053 4.959272 4.695508 7.064678 8.279540 26 H 5.353448 4.069175 3.434212 5.792075 7.615813 27 H 6.342201 5.015897 4.679913 6.993135 8.338348 28 H 4.574166 3.410554 3.753571 5.538475 6.028526 11 12 13 14 15 11 C 0.000000 12 O 1.431845 0.000000 13 H 1.088855 2.067538 0.000000 14 H 1.096411 2.072200 1.808353 0.000000 15 H 4.120703 2.798961 4.830857 4.567357 0.000000 16 O 6.642581 5.755310 7.586916 6.886206 3.593199 17 C 7.982761 7.112059 8.904743 8.267658 4.867892 18 C 8.203252 7.254464 9.008463 8.671253 4.915488 19 N 6.952964 6.050396 7.702750 7.518093 3.957919 20 C 7.141589 6.179254 7.723884 7.868166 4.183433 21 H 6.336722 5.447145 6.837287 7.146862 3.846682 22 H 8.024304 7.143101 8.571339 8.782656 5.266056 23 H 7.474881 6.360846 8.018856 8.192560 4.105221 24 H 8.996560 8.125545 9.781191 9.498541 5.911580 25 H 8.628850 7.546890 9.394763 9.107793 4.983465 26 H 8.250666 7.540181 9.199795 8.499119 5.573010 27 H 8.701608 7.765454 9.642273 8.911537 5.377270 28 H 6.141878 4.966166 6.907793 6.598220 2.322479 16 17 18 19 20 16 O 0.000000 17 C 1.435721 0.000000 18 C 2.344989 1.524655 0.000000 19 N 2.285221 2.308240 1.458287 0.000000 20 C 3.606997 3.658863 2.450030 1.451945 0.000000 21 H 4.035611 4.381452 3.381425 2.090477 1.090693 22 H 4.358435 4.104793 2.722923 2.087749 1.091225 23 H 3.912585 3.983950 2.750223 2.135230 1.103982 24 H 3.266349 2.197103 1.091654 2.113951 2.842233 25 H 2.867624 2.177722 1.104239 2.131688 2.662013 26 H 2.066061 1.093562 2.181688 2.820453 4.217736 27 H 2.071220 1.092072 2.194753 3.238099 4.464898 28 H 2.062403 2.898944 2.705238 2.120584 2.636039 21 22 23 24 25 21 H 0.000000 22 H 1.766199 0.000000 23 H 1.780505 1.778913 0.000000 24 H 3.799392 2.680887 3.279886 0.000000 25 H 3.677937 2.981420 2.498292 1.780459 0.000000 26 H 4.861801 4.505338 4.748637 2.418083 3.057221 27 H 5.263225 4.904479 4.579149 2.794676 2.396998 28 H 2.934997 3.659355 2.488654 3.752136 2.665902 26 27 28 26 H 0.000000 27 H 1.780181 0.000000 28 H 3.801202 3.388435 0.000000 Stoichiometry C11H13NO3 Framework group C1[X(C11H13NO3)] Deg. of freedom 78 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 -1.685386 0.335260 0.444207 2 6 0 -0.243068 0.022459 0.124006 3 6 0 0.767277 0.844509 0.647581 4 6 0 2.069717 0.503232 0.365661 5 6 0 2.386231 -0.601055 -0.408297 6 6 0 1.412287 -1.417899 -0.938914 7 6 0 0.083135 -1.086089 -0.654185 8 1 0 -0.717457 -1.698685 -1.046968 9 1 0 1.666919 -2.274928 -1.548539 10 8 0 3.750148 -0.679933 -0.566182 11 6 0 4.288549 0.281730 0.349460 12 8 0 3.224072 1.163328 0.723430 13 1 0 5.074675 0.851027 -0.144008 14 1 0 4.661923 -0.236317 1.240716 15 1 0 0.530688 1.711375 1.252115 16 8 0 -2.212924 -0.605208 1.382940 17 6 0 -3.577267 -0.891696 1.039739 18 6 0 -3.899500 0.066975 -0.101178 19 7 0 -2.584106 0.249276 -0.703760 20 6 0 -2.488516 1.368828 -1.623330 21 1 0 -1.474389 1.436080 -2.019099 22 1 0 -3.169557 1.211925 -2.461386 23 1 0 -2.742140 2.331983 -1.147112 24 1 0 -4.609529 -0.344613 -0.821014 25 1 0 -4.308747 1.016336 0.286860 26 1 0 -3.649421 -1.936577 0.725263 27 1 0 -4.209736 -0.738459 1.916735 28 1 0 -1.735606 1.342895 0.902765 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6813785 0.3023679 0.3011301 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.17243 -19.17177 -19.12432 -14.31569 -10.29422 Alpha occ. eigenvalues -- -10.25168 -10.23582 -10.23488 -10.21825 -10.20203 Alpha occ. eigenvalues -- -10.19345 -10.18173 -10.18084 -10.17968 -10.17318 Alpha occ. eigenvalues -- -1.13313 -1.05206 -1.04129 -0.92008 -0.86925 Alpha occ. eigenvalues -- -0.79007 -0.76159 -0.74912 -0.70937 -0.67803 Alpha occ. eigenvalues -- -0.63772 -0.63158 -0.61630 -0.59017 -0.53120 Alpha occ. eigenvalues -- -0.53005 -0.52584 -0.51462 -0.50213 -0.47910 Alpha occ. eigenvalues -- -0.46522 -0.45210 -0.44739 -0.43947 -0.42649 Alpha occ. eigenvalues -- -0.41148 -0.40166 -0.39690 -0.39500 -0.38879 Alpha occ. eigenvalues -- -0.37425 -0.37223 -0.36478 -0.35718 -0.33136 Alpha occ. eigenvalues -- -0.32078 -0.26298 -0.25601 -0.23513 -0.21558 Alpha virt. eigenvalues -- -0.01628 -0.00871 0.00267 0.01037 0.01760 Alpha virt. eigenvalues -- 0.01965 0.02365 0.03124 0.03658 0.04020 Alpha virt. eigenvalues -- 0.04365 0.04705 0.04914 0.05965 0.06067 Alpha virt. eigenvalues -- 0.07291 0.07759 0.08186 0.08721 0.09076 Alpha virt. eigenvalues -- 0.09799 0.10230 0.10841 0.11673 0.11786 Alpha virt. eigenvalues -- 0.12453 0.12836 0.13323 0.13868 0.13952 Alpha virt. eigenvalues -- 0.14276 0.14549 0.15117 0.15661 0.16179 Alpha virt. eigenvalues -- 0.17190 0.17463 0.17705 0.17937 0.18588 Alpha virt. eigenvalues -- 0.18681 0.18878 0.19023 0.19831 0.19939 Alpha virt. eigenvalues -- 0.20429 0.20685 0.20936 0.21255 0.22161 Alpha virt. eigenvalues -- 0.22405 0.23058 0.23223 0.23555 0.23769 Alpha virt. eigenvalues -- 0.24564 0.25291 0.25704 0.25863 0.25864 Alpha virt. eigenvalues -- 0.26853 0.27375 0.27670 0.27849 0.28776 Alpha virt. eigenvalues -- 0.29141 0.29552 0.30097 0.30247 0.30753 Alpha virt. eigenvalues -- 0.31444 0.31574 0.32194 0.32617 0.32970 Alpha virt. eigenvalues -- 0.33329 0.33729 0.34272 0.34987 0.35240 Alpha virt. eigenvalues -- 0.36671 0.37905 0.38696 0.38985 0.39804 Alpha virt. eigenvalues -- 0.40722 0.41203 0.42475 0.44726 0.44867 Alpha virt. eigenvalues -- 0.45912 0.46987 0.47866 0.48493 0.49467 Alpha virt. eigenvalues -- 0.50093 0.50304 0.51514 0.52352 0.52963 Alpha virt. eigenvalues -- 0.53236 0.53993 0.54450 0.55475 0.57261 Alpha virt. eigenvalues -- 0.57682 0.57998 0.59101 0.59474 0.60451 Alpha virt. eigenvalues -- 0.61455 0.62070 0.62908 0.63170 0.64225 Alpha virt. eigenvalues -- 0.64501 0.65249 0.65960 0.66601 0.67587 Alpha virt. eigenvalues -- 0.67676 0.68251 0.68794 0.69259 0.69453 Alpha virt. eigenvalues -- 0.70621 0.70800 0.71552 0.71827 0.72378 Alpha virt. eigenvalues -- 0.73127 0.74128 0.74215 0.75781 0.76175 Alpha virt. eigenvalues -- 0.77923 0.78578 0.79489 0.80425 0.81816 Alpha virt. eigenvalues -- 0.82419 0.83059 0.85131 0.85543 0.85753 Alpha virt. eigenvalues -- 0.86971 0.87497 0.88599 0.89977 0.91478 Alpha virt. eigenvalues -- 0.92232 0.93720 0.94022 0.95239 0.96388 Alpha virt. eigenvalues -- 0.97472 0.98111 0.99680 1.01089 1.02228 Alpha virt. eigenvalues -- 1.03147 1.03980 1.04842 1.06498 1.07340 Alpha virt. eigenvalues -- 1.08512 1.09915 1.10721 1.11101 1.11446 Alpha virt. eigenvalues -- 1.13010 1.14329 1.15194 1.15857 1.16760 Alpha virt. eigenvalues -- 1.17795 1.19828 1.20940 1.21463 1.21722 Alpha virt. eigenvalues -- 1.22665 1.23345 1.24110 1.24898 1.25272 Alpha virt. eigenvalues -- 1.27589 1.27963 1.30428 1.31176 1.32138 Alpha virt. eigenvalues -- 1.32682 1.33685 1.34044 1.34949 1.37063 Alpha virt. eigenvalues -- 1.37780 1.38763 1.39285 1.41794 1.42776 Alpha virt. eigenvalues -- 1.44401 1.45195 1.46325 1.48146 1.49000 Alpha virt. eigenvalues -- 1.49502 1.49917 1.54232 1.55285 1.57433 Alpha virt. eigenvalues -- 1.58801 1.60234 1.61364 1.64260 1.65193 Alpha virt. eigenvalues -- 1.66454 1.67264 1.69787 1.72073 1.73165 Alpha virt. eigenvalues -- 1.74243 1.75394 1.76437 1.76674 1.80821 Alpha virt. eigenvalues -- 1.81183 1.82145 1.84020 1.84702 1.85627 Alpha virt. eigenvalues -- 1.85968 1.87982 1.89645 1.92316 1.94468 Alpha virt. eigenvalues -- 1.95635 1.97918 1.98616 1.99805 2.01283 Alpha virt. eigenvalues -- 2.03084 2.04025 2.05547 2.11165 2.12874 Alpha virt. eigenvalues -- 2.15851 2.18897 2.20046 2.20204 2.21340 Alpha virt. eigenvalues -- 2.23341 2.24421 2.25133 2.26084 2.27281 Alpha virt. eigenvalues -- 2.28721 2.31178 2.32208 2.33630 2.36582 Alpha virt. eigenvalues -- 2.37428 2.39223 2.40052 2.42003 2.42763 Alpha virt. eigenvalues -- 2.44213 2.46414 2.47203 2.49047 2.50288 Alpha virt. eigenvalues -- 2.53358 2.55127 2.58287 2.61175 2.62424 Alpha virt. eigenvalues -- 2.64002 2.64857 2.67808 2.69590 2.72817 Alpha virt. eigenvalues -- 2.73126 2.75866 2.76392 2.79921 2.81129 Alpha virt. eigenvalues -- 2.82667 2.86173 2.87505 2.88437 2.92120 Alpha virt. eigenvalues -- 2.93221 2.94492 2.95081 2.96126 2.96843 Alpha virt. eigenvalues -- 3.02430 3.07462 3.09286 3.11298 3.12957 Alpha virt. eigenvalues -- 3.13326 3.16423 3.18975 3.20485 3.24518 Alpha virt. eigenvalues -- 3.24674 3.25383 3.26265 3.27791 3.29878 Alpha virt. eigenvalues -- 3.30628 3.31045 3.33351 3.34288 3.34476 Alpha virt. eigenvalues -- 3.35838 3.36420 3.37320 3.38934 3.40690 Alpha virt. eigenvalues -- 3.41151 3.42576 3.43504 3.44649 3.45678 Alpha virt. eigenvalues -- 3.48345 3.49221 3.50464 3.51116 3.52907 Alpha virt. eigenvalues -- 3.53762 3.55778 3.57043 3.58104 3.59919 Alpha virt. eigenvalues -- 3.60088 3.61142 3.64324 3.64771 3.65453 Alpha virt. eigenvalues -- 3.65834 3.66823 3.67921 3.68648 3.70225 Alpha virt. eigenvalues -- 3.71188 3.74572 3.76019 3.77991 3.79009 Alpha virt. eigenvalues -- 3.80844 3.81353 3.84541 3.85459 3.87439 Alpha virt. eigenvalues -- 3.88588 3.92225 3.95876 3.96647 4.00372 Alpha virt. eigenvalues -- 4.01921 4.05038 4.09204 4.11113 4.12800 Alpha virt. eigenvalues -- 4.14805 4.16601 4.18931 4.20740 4.22348 Alpha virt. eigenvalues -- 4.26802 4.31912 4.32478 4.34769 4.46013 Alpha virt. eigenvalues -- 4.50108 4.51547 4.67102 4.79718 4.84854 Alpha virt. eigenvalues -- 4.98387 5.03134 5.06940 5.07769 5.15646 Alpha virt. eigenvalues -- 5.24257 5.27782 5.30278 5.33973 5.41781 Alpha virt. eigenvalues -- 5.46488 5.52954 5.57583 5.66559 5.69774 Alpha virt. eigenvalues -- 5.76201 5.93991 6.96203 6.97129 7.01034 Alpha virt. eigenvalues -- 7.05929 7.06124 7.10319 7.12110 7.15497 Alpha virt. eigenvalues -- 7.18348 7.29771 7.32442 7.34888 7.45318 Alpha virt. eigenvalues -- 7.52262 7.53026 23.70000 23.89397 23.92433 Alpha virt. eigenvalues -- 23.97506 24.03568 24.06540 24.10685 24.12860 Alpha virt. eigenvalues -- 24.15435 24.22196 24.25433 35.59619 50.01975 Alpha virt. eigenvalues -- 50.06035 50.08562 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.479322 -1.127638 -1.011219 1.221420 -0.472601 0.255033 2 C -1.127638 12.635011 1.697282 -2.215741 -2.422552 0.259732 3 C -1.011219 1.697282 9.773404 0.629858 -1.280761 -1.673541 4 C 1.221420 -2.215741 0.629858 11.203585 0.007438 -1.540207 5 C -0.472601 -2.422552 -1.280761 0.007438 10.462062 -1.933569 6 C 0.255033 0.259732 -1.673541 -1.540207 -1.933569 12.351689 7 C -1.602793 -2.790093 -1.317752 -3.738566 0.752969 -1.236831 8 H 0.004673 -0.097756 -0.004551 -0.010757 0.018424 -0.086050 9 H 0.012993 0.069561 -0.023966 -0.022891 -0.158514 0.548969 10 O -0.003284 -0.075521 0.173656 0.255673 0.375950 -0.866900 11 C 0.031851 -0.075335 -0.082931 0.036810 -0.085791 -0.024514 12 O 0.029922 -0.068024 -0.625239 0.175035 0.294545 0.135629 13 H -0.000748 -0.011899 -0.007830 0.006397 0.020407 -0.020055 14 H 0.000842 0.017034 0.028615 0.003305 -0.035800 0.029340 15 H -0.035102 -0.030105 0.470246 -0.058004 -0.009659 -0.014453 16 O 0.262021 0.149400 -0.065821 -0.045470 0.007092 0.018314 17 C -0.262141 -0.098209 -0.038803 -0.060563 -0.016499 0.030746 18 C 0.049838 0.062396 0.009616 0.037117 -0.000158 0.031348 19 N -0.050430 -0.215288 -0.217079 -0.250860 0.011036 0.060613 20 C -0.100120 0.019042 0.081220 0.030790 0.008992 -0.015927 21 H 0.004385 -0.008176 -0.022840 -0.017844 -0.002295 0.011406 22 H 0.004118 -0.000739 -0.008966 -0.001433 0.000166 0.000673 23 H -0.024321 -0.011231 0.027873 0.007728 0.000981 -0.001404 24 H 0.020747 -0.009799 -0.004040 -0.001020 0.000330 -0.001540 25 H -0.033737 0.028772 0.020693 0.000664 0.000514 -0.002084 26 H -0.037463 0.026560 0.005269 -0.003363 0.000976 -0.004103 27 H 0.021304 -0.017603 -0.001624 0.001700 0.000128 0.000569 28 H 0.531328 -0.251203 0.036622 0.074751 0.006111 0.004090 7 8 9 10 11 12 1 C -1.602793 0.004673 0.012993 -0.003284 0.031851 0.029922 2 C -2.790093 -0.097756 0.069561 -0.075521 -0.075335 -0.068024 3 C -1.317752 -0.004551 -0.023966 0.173656 -0.082931 -0.625239 4 C -3.738566 -0.010757 -0.022891 0.255673 0.036810 0.175035 5 C 0.752969 0.018424 -0.158514 0.375950 -0.085791 0.294545 6 C -1.236831 -0.086050 0.548969 -0.866900 -0.024514 0.135629 7 C 15.213936 0.506447 -0.084467 0.046778 -0.046019 0.013601 8 H 0.506447 0.558455 -0.004845 -0.000492 0.000082 0.000255 9 H -0.084467 -0.004845 0.566184 -0.000313 -0.001146 -0.000009 10 O 0.046778 -0.000492 -0.000313 8.447607 0.248924 -0.029325 11 C -0.046019 0.000082 -0.001146 0.248924 4.722865 0.208745 12 O 0.013601 0.000255 -0.000009 -0.029325 0.208745 8.440719 13 H 0.003315 -0.000001 0.000000 -0.041456 0.434759 -0.042275 14 H -0.004261 -0.000001 -0.000010 -0.065123 0.417244 -0.064299 15 H 0.005728 -0.000388 0.000114 -0.000048 0.002074 -0.002228 16 O -0.043557 0.001593 0.000079 -0.000031 -0.000355 0.000092 17 C 0.157405 -0.002045 0.000007 -0.000066 -0.001140 -0.000125 18 C -0.206296 0.003927 -0.000094 0.000101 0.000583 0.000040 19 N 0.694540 0.005399 0.000225 0.000034 -0.003457 0.000189 20 C -0.119807 -0.001525 0.000254 -0.000157 -0.000102 -0.000310 21 H 0.044066 0.000298 -0.000020 0.000013 -0.000241 0.000040 22 H 0.011932 0.000082 -0.000001 -0.000000 0.000007 -0.000000 23 H -0.024039 -0.000006 0.000000 -0.000000 -0.000006 0.000000 24 H 0.016737 0.000102 0.000000 -0.000000 -0.000001 0.000000 25 H -0.015471 -0.000041 0.000000 -0.000000 -0.000007 0.000000 26 H 0.004693 0.000137 -0.000001 -0.000000 -0.000021 0.000001 27 H 0.002216 -0.000001 0.000000 -0.000000 0.000008 -0.000000 28 H -0.058458 0.000005 0.000030 -0.000017 0.000310 -0.000146 13 14 15 16 17 18 1 C -0.000748 0.000842 -0.035102 0.262021 -0.262141 0.049838 2 C -0.011899 0.017034 -0.030105 0.149400 -0.098209 0.062396 3 C -0.007830 0.028615 0.470246 -0.065821 -0.038803 0.009616 4 C 0.006397 0.003305 -0.058004 -0.045470 -0.060563 0.037117 5 C 0.020407 -0.035800 -0.009659 0.007092 -0.016499 -0.000158 6 C -0.020055 0.029340 -0.014453 0.018314 0.030746 0.031348 7 C 0.003315 -0.004261 0.005728 -0.043557 0.157405 -0.206296 8 H -0.000001 -0.000001 -0.000388 0.001593 -0.002045 0.003927 9 H 0.000000 -0.000010 0.000114 0.000079 0.000007 -0.000094 10 O -0.041456 -0.065123 -0.000048 -0.000031 -0.000066 0.000101 11 C 0.434759 0.417244 0.002074 -0.000355 -0.001140 0.000583 12 O -0.042275 -0.064299 -0.002228 0.000092 -0.000125 0.000040 13 H 0.597283 -0.063737 -0.000018 -0.000000 -0.000006 0.000001 14 H -0.063737 0.619519 0.000013 -0.000000 0.000022 -0.000003 15 H -0.000018 0.000013 0.560537 0.000377 0.000796 -0.000175 16 O -0.000000 -0.000000 0.000377 8.126201 0.201301 -0.114263 17 C -0.000006 0.000022 0.000796 0.201301 5.214613 0.002474 18 C 0.000001 -0.000003 -0.000175 -0.114263 0.002474 5.424376 19 N -0.000009 0.000012 0.000642 -0.012855 0.011938 0.207771 20 C 0.000004 -0.000011 0.001859 0.000648 -0.011212 -0.126107 21 H -0.000001 0.000000 -0.000078 0.000865 0.000825 0.004609 22 H -0.000000 0.000000 -0.000006 0.000022 -0.000976 0.005788 23 H 0.000000 0.000000 0.000193 0.000290 0.001660 -0.015284 24 H -0.000000 -0.000000 -0.000001 0.007159 -0.014528 0.396187 25 H -0.000000 0.000000 0.000036 -0.004066 -0.053135 0.403200 26 H 0.000000 -0.000000 -0.000006 -0.056348 0.455918 -0.062871 27 H 0.000000 -0.000000 0.000008 -0.056010 0.427557 -0.042112 28 H 0.000000 -0.000000 0.010857 -0.068786 0.015508 -0.006849 19 20 21 22 23 24 1 C -0.050430 -0.100120 0.004385 0.004118 -0.024321 0.020747 2 C -0.215288 0.019042 -0.008176 -0.000739 -0.011231 -0.009799 3 C -0.217079 0.081220 -0.022840 -0.008966 0.027873 -0.004040 4 C -0.250860 0.030790 -0.017844 -0.001433 0.007728 -0.001020 5 C 0.011036 0.008992 -0.002295 0.000166 0.000981 0.000330 6 C 0.060613 -0.015927 0.011406 0.000673 -0.001404 -0.001540 7 C 0.694540 -0.119807 0.044066 0.011932 -0.024039 0.016737 8 H 0.005399 -0.001525 0.000298 0.000082 -0.000006 0.000102 9 H 0.000225 0.000254 -0.000020 -0.000001 0.000000 0.000000 10 O 0.000034 -0.000157 0.000013 -0.000000 -0.000000 -0.000000 11 C -0.003457 -0.000102 -0.000241 0.000007 -0.000006 -0.000001 12 O 0.000189 -0.000310 0.000040 -0.000000 0.000000 0.000000 13 H -0.000009 0.000004 -0.000001 -0.000000 0.000000 -0.000000 14 H 0.000012 -0.000011 0.000000 0.000000 0.000000 -0.000000 15 H 0.000642 0.001859 -0.000078 -0.000006 0.000193 -0.000001 16 O -0.012855 0.000648 0.000865 0.000022 0.000290 0.007159 17 C 0.011938 -0.011212 0.000825 -0.000976 0.001660 -0.014528 18 C 0.207771 -0.126107 0.004609 0.005788 -0.015284 0.396187 19 N 6.866755 0.294388 -0.039292 -0.044590 -0.055248 -0.049299 20 C 0.294388 4.964939 0.410669 0.408206 0.428569 -0.006258 21 H -0.039292 0.410669 0.540919 -0.022862 -0.038297 0.000183 22 H -0.044590 0.408206 -0.022862 0.567064 -0.042169 0.003825 23 H -0.055248 0.428569 -0.038297 -0.042169 0.602083 -0.002377 24 H -0.049299 -0.006258 0.000183 0.003825 -0.002377 0.594271 25 H -0.054169 0.015013 -0.000535 -0.002621 0.018225 -0.053934 26 H 0.002192 -0.000140 0.000030 -0.000002 0.000021 -0.008240 27 H 0.004995 0.000126 0.000025 -0.000039 0.000115 0.003557 28 H -0.083504 0.021471 -0.003136 -0.001105 0.016199 -0.001364 25 26 27 28 1 C -0.033737 -0.037463 0.021304 0.531328 2 C 0.028772 0.026560 -0.017603 -0.251203 3 C 0.020693 0.005269 -0.001624 0.036622 4 C 0.000664 -0.003363 0.001700 0.074751 5 C 0.000514 0.000976 0.000128 0.006111 6 C -0.002084 -0.004103 0.000569 0.004090 7 C -0.015471 0.004693 0.002216 -0.058458 8 H -0.000041 0.000137 -0.000001 0.000005 9 H 0.000000 -0.000001 0.000000 0.000030 10 O -0.000000 -0.000000 -0.000000 -0.000017 11 C -0.000007 -0.000021 0.000008 0.000310 12 O 0.000000 0.000001 -0.000000 -0.000146 13 H -0.000000 0.000000 0.000000 0.000000 14 H 0.000000 -0.000000 -0.000000 -0.000000 15 H 0.000036 -0.000006 0.000008 0.010857 16 O -0.004066 -0.056348 -0.056010 -0.068786 17 C -0.053135 0.455918 0.427557 0.015508 18 C 0.403200 -0.062871 -0.042112 -0.006849 19 N -0.054169 0.002192 0.004995 -0.083504 20 C 0.015013 -0.000140 0.000126 0.021471 21 H -0.000535 0.000030 0.000025 -0.003136 22 H -0.002621 -0.000002 -0.000039 -0.001105 23 H 0.018225 0.000021 0.000115 0.016199 24 H -0.053934 -0.008240 0.003557 -0.001364 25 H 0.634602 0.008104 -0.010945 0.011757 26 H 0.008104 0.621714 -0.060663 -0.001688 27 H -0.010945 -0.060663 0.617778 0.003012 28 H 0.011757 -0.001688 0.003012 0.684186 Mulliken charges: 1 1 C -0.168199 2 C 0.562123 3 C -0.567390 4 C 0.274447 5 C 0.450080 6 C -0.316971 7 C -0.185957 8 H 0.108580 9 H 0.097860 10 O -0.466002 11 C 0.216802 12 O -0.466833 13 H 0.125868 14 H 0.117299 15 H 0.096792 16 O -0.307891 17 C 0.038678 18 C -0.065161 19 N -0.084647 20 C -0.304512 21 H 0.137284 22 H 0.123628 23 H 0.110445 24 H 0.109303 25 H 0.089164 26 H 0.109296 27 H 0.105897 28 H 0.060020 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.108179 2 C 0.562123 3 C -0.470598 4 C 0.274447 5 C 0.450080 6 C -0.219112 7 C -0.077378 10 O -0.466002 11 C 0.459969 12 O -0.466833 16 O -0.307891 17 C 0.253870 18 C 0.133305 19 N -0.084647 20 C 0.066845 Electronic spatial extent (au): = 3796.3168 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7333 Y= 0.7549 Z= -0.8041 Tot= 1.3245 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.0204 YY= -88.4429 ZZ= -91.2737 XY= -0.2257 XZ= 3.5161 YZ= 1.0362 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.8919 YY= -4.5305 ZZ= -7.3614 XY= -0.2257 XZ= 3.5161 YZ= 1.0362 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.5699 YYY= -6.3629 ZZZ= -1.3999 XYY= -4.5344 XXY= 4.5741 XXZ= 13.6746 XZZ= 2.2598 YZZ= 1.8210 YYZ= -3.7708 XYZ= -3.3972 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3495.0963 YYYY= -525.4840 ZZZZ= -507.1829 XXXY= 104.5480 XXXZ= 46.3907 YYYX= 9.4113 YYYZ= 15.4475 ZZZX= 8.7590 ZZZY= 1.1025 XXYY= -772.0612 XXZZ= -740.5224 YYZZ= -164.3375 XXYZ= -32.5557 YYXZ= -12.3421 ZZXY= -7.3808 N-N= 1.003827428317D+03 E-N=-3.659540716788D+03 KE= 7.047953343672D+02 B after Tr= -0.058724 -0.166920 0.042884 Rot= 0.999255 0.005834 0.008049 0.037291 Ang= 4.42 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 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 H,7,B7,6,A6,5,D5,0 H,6,B8,5,A7,4,D6,0 O,5,B9,6,A8,7,D7,0 C,10,B10,5,A9,6,D8,0 O,4,B11,5,A10,6,D9,0 H,11,B12,12,A11,4,D10,0 H,11,B13,12,A12,4,D11,0 H,3,B14,4,A13,5,D12,0 O,1,B15,2,A14,3,D13,0 C,16,B16,1,A15,2,D14,0 C,17,B17,16,A16,1,D15,0 N,18,B18,17,A17,16,D16,0 C,19,B19,18,A18,17,D17,0 H,20,B20,19,A19,18,D18,0 H,20,B21,19,A20,18,D19,0 H,20,B22,19,A21,18,D20,0 H,18,B23,17,A22,16,D21,0 H,18,B24,17,A23,16,D22,0 H,17,B25,16,A24,1,D23,0 H,17,B26,16,A25,1,D24,0 H,1,B27,2,A26,3,D25,0 Variables: B1=1.51018389 B2=1.40381361 B3=1.37560809 B4=1.38515125 B5=1.37744523 B6=1.39921861 B7=1.08189628 B8=1.0821176 B9=1.37528815 B10=1.4328544 B11=1.37704753 B12=1.08885512 B13=1.0964112 B14=1.08300223 B15=1.42968362 B16=1.43572056 B17=1.52465529 B18=1.45828702 B19=1.45194506 B20=1.09069313 B21=1.09122497 B22=1.10398173 B23=1.09165387 B24=1.10423868 B25=1.09356198 B26=1.09207194 B27=1.10820793 A1=119.14365333 A2=117.3689461 A3=121.91423502 A4=121.76547958 A5=116.91341303 A6=119.65539665 A7=121.35245687 A8=128.5343802 A9=105.1170822 A10=109.61968293 A11=109.46237643 A12=109.37675533 A13=121.31987192 A14=110.81634935 A15=108.96258911 A16=104.7292777 A17=101.3718852 A18=114.67550638 A19=109.78978717 A20=109.53862708 A21=112.60573991 A22=113.19307881 A23=110.85192251 A24=108.79016114 A25=109.29232975 A26=108.62329201 D1=178.11783237 D2=0.31661499 D3=0.03904292 D4=-0.35468215 D5=-179.8830501 D6=179.55892869 D7=-177.89672237 D8=-171.76728126 D9=-177.88195042 D10=135.68650558 D11=-101.64417155 D12=-179.86742474 D13=-106.56942699 D14=-142.36850123 D15=-6.02706507 D16=28.47224466 D17=-165.51612789 D18=179.54485351 D19=-61.9115284 D20=58.61460601 D21=147.62638222 D22=-90.38854962 D23=113.66627718 D24=-127.33266473 D25=11.96986824 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C11H13N1O3\ANZOVINO\02- Jun-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C11H13O3N conformer 2\\0, 1\C,0.3437070966,0.1010554966,-0.0926503199\C,0.3487869328,-0.04404385 83,1.4105382061\C,1.3083493421,0.6531556427,2.1614346697\C,1.254890991 8,0.5259706515,3.5301069507\C,0.3017850461,-0.2606695998,4.1557507497\ C,-0.6449360077,-0.959764712,3.4399710177\C,-0.6062241682,-0.833840589 8,2.0469680656\H,-1.3304859129,-1.3622444772,1.4413825451\H,-1.3821285 663,-1.5779594939,3.9353101443\O,0.5066576906,-0.2422403522,5.51556877 45\C,1.4774674608,0.7888809372,5.7332589507\O,2.098197211,1.0688579327 ,4.4737000455\H,2.2290436009,0.435791699,6.4375790295\H,0.9721353586,1 .6908497096,6.0982374572\H,2.0591278437,1.2692355296,1.6821946099\O,-0 .7558843755,0.9078961693,-0.5214882668\C,-1.2768079102,0.3728894514,-1 .7477427297\C,-0.3105121162,-0.7446441375,-2.1245249715\N,0.1763079688 ,-1.1580100488,-0.8135193004\C,1.3640887924,-1.9925308167,-0.843456981 3\H,1.6621792188,-2.2472548922,0.1743196408\H,1.1450015566,-2.92026982 7,-1.374562472\H,2.216067401,-1.5002640106,-1.344038139\H,-0.793795094 5,-1.5735280127,-2.6451949817\H,0.5045059257,-0.36086864,-2.763121096\ H,-2.2861106134,-0.0066854764,-1.5657847081\H,-1.3235649842,1.16644630 58,-2.4965433891\H,1.2807035322,0.6050629272,-0.4027132205\\Version=ES 64L-G16RevC.01\State=1-A\HF=-707.5834197\RMSD=3.396e-09\RMSF=4.992e-06 \Dipole=0.2591301,-0.3342782,-0.3043726\Quadrupole=-3.1794844,-4.45638 1,7.6358654,1.6868619,1.8236825,4.108696\PG=C01 [X(C11H13N1O3)]\\@ The archive entry for this job was punched. MOM AND DAD WENT TO ALPHA CENTAURI AND ALL I GOT WAS THIS DUMB T-SHIRT. Job cpu time: 0 days 6 hours 26 minutes 11.4 seconds. Elapsed time: 0 days 6 hours 27 minutes 11.1 seconds. File lengths (MBytes): RWF= 149 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 2 20:43:59 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-1704971/385381/Gau-570390.chk" --------------------- C11H13O3N conformer 2 --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.3437070966,0.1010554966,-0.0926503199 C,0,0.3487869328,-0.0440438583,1.4105382061 C,0,1.3083493421,0.6531556427,2.1614346697 C,0,1.2548909918,0.5259706515,3.5301069507 C,0,0.3017850461,-0.2606695998,4.1557507497 C,0,-0.6449360077,-0.959764712,3.4399710177 C,0,-0.6062241682,-0.8338405898,2.0469680656 H,0,-1.3304859129,-1.3622444772,1.4413825451 H,0,-1.3821285663,-1.5779594939,3.9353101443 O,0,0.5066576906,-0.2422403522,5.5155687745 C,0,1.4774674608,0.7888809372,5.7332589507 O,0,2.098197211,1.0688579327,4.4737000455 H,0,2.2290436009,0.435791699,6.4375790295 H,0,0.9721353586,1.6908497096,6.0982374572 H,0,2.0591278437,1.2692355296,1.6821946099 O,0,-0.7558843755,0.9078961693,-0.5214882668 C,0,-1.2768079102,0.3728894514,-1.7477427297 C,0,-0.3105121162,-0.7446441375,-2.1245249715 N,0,0.1763079688,-1.1580100488,-0.8135193004 C,0,1.3640887924,-1.9925308167,-0.8434569813 H,0,1.6621792188,-2.2472548922,0.1743196408 H,0,1.1450015566,-2.920269827,-1.374562472 H,0,2.216067401,-1.5002640106,-1.344038139 H,0,-0.7937950945,-1.5735280127,-2.6451949817 H,0,0.5045059257,-0.36086864,-2.763121096 H,0,-2.2861106134,-0.0066854764,-1.5657847081 H,0,-1.3235649842,1.1664463058,-2.4965433891 H,0,1.2807035322,0.6050629272,-0.4027132205 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5102 calculate D2E/DX2 analytically ! ! R2 R(1,16) 1.4297 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.4605 calculate D2E/DX2 analytically ! ! R4 R(1,28) 1.1082 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4038 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3932 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3756 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.083 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3852 calculate D2E/DX2 analytically ! ! R10 R(4,12) 1.377 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3774 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.3753 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3992 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0821 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0819 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.4329 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.4318 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.0889 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.0964 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4357 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.5247 calculate D2E/DX2 analytically ! ! R22 R(17,26) 1.0936 calculate D2E/DX2 analytically ! ! R23 R(17,27) 1.0921 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.4583 calculate D2E/DX2 analytically ! ! R25 R(18,24) 1.0917 calculate D2E/DX2 analytically ! ! R26 R(18,25) 1.1042 calculate D2E/DX2 analytically ! ! R27 R(19,20) 1.4519 calculate D2E/DX2 analytically ! ! R28 R(20,21) 1.0907 calculate D2E/DX2 analytically ! ! R29 R(20,22) 1.0912 calculate D2E/DX2 analytically ! ! R30 R(20,23) 1.104 calculate D2E/DX2 analytically ! ! A1 A(2,1,16) 110.8163 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 114.1333 calculate D2E/DX2 analytically ! ! A3 A(2,1,28) 108.6233 calculate D2E/DX2 analytically ! ! A4 A(16,1,19) 104.4963 calculate D2E/DX2 analytically ! ! A5 A(16,1,28) 108.0415 calculate D2E/DX2 analytically ! ! A6 A(19,1,28) 110.542 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.1437 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.4559 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 120.3825 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 117.3689 calculate D2E/DX2 analytically ! ! A11 A(2,3,15) 121.3109 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 121.3199 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 121.9142 calculate D2E/DX2 analytically ! ! A14 A(3,4,12) 128.4276 calculate D2E/DX2 analytically ! ! A15 A(5,4,12) 109.6197 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 121.7655 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 109.6629 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 128.5344 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 116.9134 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 121.3525 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 121.7341 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 121.6537 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 118.6906 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 119.6554 calculate D2E/DX2 analytically ! ! A25 A(5,10,11) 105.1171 calculate D2E/DX2 analytically ! ! A26 A(10,11,12) 107.505 calculate D2E/DX2 analytically ! ! A27 A(10,11,13) 109.4255 calculate D2E/DX2 analytically ! ! A28 A(10,11,14) 109.2874 calculate D2E/DX2 analytically ! ! A29 A(12,11,13) 109.4624 calculate D2E/DX2 analytically ! ! A30 A(12,11,14) 109.3768 calculate D2E/DX2 analytically ! ! A31 A(13,11,14) 111.6893 calculate D2E/DX2 analytically ! ! A32 A(4,12,11) 105.0822 calculate D2E/DX2 analytically ! ! A33 A(1,16,17) 108.9626 calculate D2E/DX2 analytically ! ! A34 A(16,17,18) 104.7293 calculate D2E/DX2 analytically ! ! A35 A(16,17,26) 108.7902 calculate D2E/DX2 analytically ! ! A36 A(16,17,27) 109.2923 calculate D2E/DX2 analytically ! ! A37 A(18,17,26) 111.8175 calculate D2E/DX2 analytically ! ! A38 A(18,17,27) 112.9736 calculate D2E/DX2 analytically ! ! A39 A(26,17,27) 109.0743 calculate D2E/DX2 analytically ! ! A40 A(17,18,19) 101.3719 calculate D2E/DX2 analytically ! ! A41 A(17,18,24) 113.1931 calculate D2E/DX2 analytically ! ! A42 A(17,18,25) 110.8519 calculate D2E/DX2 analytically ! ! A43 A(19,18,24) 111.1828 calculate D2E/DX2 analytically ! ! A44 A(19,18,25) 111.8407 calculate D2E/DX2 analytically ! ! A45 A(24,18,25) 108.3496 calculate D2E/DX2 analytically ! ! A46 A(1,19,18) 103.7469 calculate D2E/DX2 analytically ! ! A47 A(1,19,20) 114.3252 calculate D2E/DX2 analytically ! ! A48 A(18,19,20) 114.6755 calculate D2E/DX2 analytically ! ! A49 A(19,20,21) 109.7898 calculate D2E/DX2 analytically ! ! A50 A(19,20,22) 109.5386 calculate D2E/DX2 analytically ! ! A51 A(19,20,23) 112.6057 calculate D2E/DX2 analytically ! ! A52 A(21,20,22) 108.0885 calculate D2E/DX2 analytically ! ! A53 A(21,20,23) 108.4417 calculate D2E/DX2 analytically ! ! A54 A(22,20,23) 108.2613 calculate D2E/DX2 analytically ! ! D1 D(16,1,2,3) -106.5694 calculate D2E/DX2 analytically ! ! D2 D(16,1,2,7) 71.8948 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) 135.7994 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,7) -45.7365 calculate D2E/DX2 analytically ! ! D5 D(28,1,2,3) 11.9699 calculate D2E/DX2 analytically ! ! D6 D(28,1,2,7) -169.566 calculate D2E/DX2 analytically ! ! D7 D(2,1,16,17) -142.3685 calculate D2E/DX2 analytically ! ! D8 D(19,1,16,17) -18.995 calculate D2E/DX2 analytically ! ! D9 D(28,1,16,17) 98.7403 calculate D2E/DX2 analytically ! ! D10 D(2,1,19,18) 158.7242 calculate D2E/DX2 analytically ! ! D11 D(2,1,19,20) -75.6667 calculate D2E/DX2 analytically ! ! D12 D(16,1,19,18) 37.5227 calculate D2E/DX2 analytically ! ! D13 D(16,1,19,20) 163.1318 calculate D2E/DX2 analytically ! ! D14 D(28,1,19,18) -78.4851 calculate D2E/DX2 analytically ! ! D15 D(28,1,19,20) 47.124 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 178.1178 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,15) -1.6981 calculate D2E/DX2 analytically ! ! D18 D(7,2,3,4) -0.3475 calculate D2E/DX2 analytically ! ! D19 D(7,2,3,15) 179.8365 calculate D2E/DX2 analytically ! ! D20 D(1,2,7,6) -178.413 calculate D2E/DX2 analytically ! ! D21 D(1,2,7,8) 1.7858 calculate D2E/DX2 analytically ! ! D22 D(3,2,7,6) 0.0321 calculate D2E/DX2 analytically ! ! D23 D(3,2,7,8) -179.7691 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,5) 0.3166 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,12) 177.8166 calculate D2E/DX2 analytically ! ! D26 D(15,3,4,5) -179.8674 calculate D2E/DX2 analytically ! ! D27 D(15,3,4,12) -2.3674 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 0.039 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,10) 177.9975 calculate D2E/DX2 analytically ! ! D30 D(12,4,5,6) -177.882 calculate D2E/DX2 analytically ! ! D31 D(12,4,5,10) 0.0765 calculate D2E/DX2 analytically ! ! D32 D(3,4,12,11) 171.6769 calculate D2E/DX2 analytically ! ! D33 D(5,4,12,11) -10.5759 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,7) -0.3547 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,9) 179.5589 calculate D2E/DX2 analytically ! ! D36 D(10,5,6,7) -177.8967 calculate D2E/DX2 analytically ! ! D37 D(10,5,6,9) 2.0169 calculate D2E/DX2 analytically ! ! D38 D(4,5,10,11) 10.4518 calculate D2E/DX2 analytically ! ! D39 D(6,5,10,11) -171.7673 calculate D2E/DX2 analytically ! ! D40 D(5,6,7,2) 0.3177 calculate D2E/DX2 analytically ! ! D41 D(5,6,7,8) -179.8831 calculate D2E/DX2 analytically ! ! D42 D(9,6,7,2) -179.5956 calculate D2E/DX2 analytically ! ! D43 D(9,6,7,8) 0.2037 calculate D2E/DX2 analytically ! ! D44 D(5,10,11,12) -16.8793 calculate D2E/DX2 analytically ! ! D45 D(5,10,11,13) -135.6745 calculate D2E/DX2 analytically ! ! D46 D(5,10,11,14) 101.7374 calculate D2E/DX2 analytically ! ! D47 D(10,11,12,4) 16.9149 calculate D2E/DX2 analytically ! ! D48 D(13,11,12,4) 135.6865 calculate D2E/DX2 analytically ! ! D49 D(14,11,12,4) -101.6442 calculate D2E/DX2 analytically ! ! D50 D(1,16,17,18) -6.0271 calculate D2E/DX2 analytically ! ! D51 D(1,16,17,26) 113.6663 calculate D2E/DX2 analytically ! ! D52 D(1,16,17,27) -127.3327 calculate D2E/DX2 analytically ! ! D53 D(16,17,18,19) 28.4722 calculate D2E/DX2 analytically ! ! D54 D(16,17,18,24) 147.6264 calculate D2E/DX2 analytically ! ! D55 D(16,17,18,25) -90.3885 calculate D2E/DX2 analytically ! ! D56 D(26,17,18,19) -89.1724 calculate D2E/DX2 analytically ! ! D57 D(26,17,18,24) 29.9818 calculate D2E/DX2 analytically ! ! D58 D(26,17,18,25) 151.9668 calculate D2E/DX2 analytically ! ! D59 D(27,17,18,19) 147.3205 calculate D2E/DX2 analytically ! ! D60 D(27,17,18,24) -93.5254 calculate D2E/DX2 analytically ! ! D61 D(27,17,18,25) 28.4597 calculate D2E/DX2 analytically ! ! D62 D(17,18,19,1) -40.1309 calculate D2E/DX2 analytically ! ! D63 D(17,18,19,20) -165.5161 calculate D2E/DX2 analytically ! ! D64 D(24,18,19,1) -160.7127 calculate D2E/DX2 analytically ! ! D65 D(24,18,19,20) 73.902 calculate D2E/DX2 analytically ! ! D66 D(25,18,19,1) 78.0183 calculate D2E/DX2 analytically ! ! D67 D(25,18,19,20) -47.3669 calculate D2E/DX2 analytically ! ! D68 D(1,19,20,21) 59.8965 calculate D2E/DX2 analytically ! ! D69 D(1,19,20,22) 178.4401 calculate D2E/DX2 analytically ! ! D70 D(1,19,20,23) -61.0338 calculate D2E/DX2 analytically ! ! D71 D(18,19,20,21) 179.5449 calculate D2E/DX2 analytically ! ! D72 D(18,19,20,22) -61.9115 calculate D2E/DX2 analytically ! ! D73 D(18,19,20,23) 58.6146 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 0.343707 0.101055 -0.092650 2 6 0 0.348787 -0.044044 1.410538 3 6 0 1.308349 0.653156 2.161435 4 6 0 1.254891 0.525971 3.530107 5 6 0 0.301785 -0.260670 4.155751 6 6 0 -0.644936 -0.959765 3.439971 7 6 0 -0.606224 -0.833841 2.046968 8 1 0 -1.330486 -1.362244 1.441383 9 1 0 -1.382129 -1.577959 3.935310 10 8 0 0.506658 -0.242240 5.515569 11 6 0 1.477467 0.788881 5.733259 12 8 0 2.098197 1.068858 4.473700 13 1 0 2.229044 0.435792 6.437579 14 1 0 0.972135 1.690850 6.098237 15 1 0 2.059128 1.269236 1.682195 16 8 0 -0.755884 0.907896 -0.521488 17 6 0 -1.276808 0.372889 -1.747743 18 6 0 -0.310512 -0.744644 -2.124525 19 7 0 0.176308 -1.158010 -0.813519 20 6 0 1.364089 -1.992531 -0.843457 21 1 0 1.662179 -2.247255 0.174320 22 1 0 1.145002 -2.920270 -1.374562 23 1 0 2.216067 -1.500264 -1.344038 24 1 0 -0.793795 -1.573528 -2.645195 25 1 0 0.504506 -0.360869 -2.763121 26 1 0 -2.286111 -0.006685 -1.565785 27 1 0 -1.323565 1.166446 -2.496543 28 1 0 1.280704 0.605063 -0.402713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510184 0.000000 3 C 2.513215 1.403814 0.000000 4 C 3.759678 2.374555 1.375608 0.000000 5 C 4.263979 2.754147 2.413617 1.385151 0.000000 6 C 3.818661 2.438161 2.837515 2.413478 1.377445 7 C 2.520787 1.393150 2.426902 2.740901 2.366426 8 H 2.701375 2.135079 3.397612 3.822604 3.353442 9 H 4.692767 3.423951 3.919589 3.397732 2.149282 10 O 5.621079 4.112843 3.562957 2.256559 1.375288 11 C 5.974926 4.544623 3.578401 2.229919 2.229869 12 O 4.986625 3.698912 2.478556 1.377048 2.257395 13 H 6.805177 5.388576 4.379536 3.067654 3.066941 14 H 6.422574 5.037156 4.085127 2.834112 2.833911 15 H 2.730822 2.173423 1.083002 2.148027 3.398138 16 O 1.429684 2.420582 3.394706 4.539219 4.935664 17 C 2.332229 3.576469 4.695025 5.855649 6.143662 18 C 2.296024 3.663630 4.789990 6.003317 6.328586 19 N 1.460452 2.493412 3.662266 4.781864 5.051199 20 C 2.447038 3.147687 4.004015 5.048053 5.396287 21 H 2.706327 2.847345 3.533582 4.372410 4.652847 22 H 3.378428 4.082085 5.029844 5.995367 6.194260 23 H 2.763318 3.632493 4.213016 5.365331 5.953885 24 H 3.257856 4.482609 5.699195 6.836619 7.012614 25 H 2.714893 4.188563 5.091725 6.399553 6.922566 26 H 3.016235 3.975246 5.219933 6.228204 6.284718 27 H 3.113448 4.418974 5.374681 6.586286 6.995101 28 H 1.108208 2.139553 2.564748 3.933700 4.742085 6 7 8 9 10 6 C 0.000000 7 C 1.399219 0.000000 8 H 2.150889 1.081896 0.000000 9 H 1.082118 2.172919 2.503772 0.000000 10 O 2.479741 3.690486 4.607440 2.801585 0.000000 11 C 3.580716 4.534726 5.561668 4.124542 1.432854 12 O 3.564924 4.101608 5.182767 4.405471 2.310296 13 H 4.380981 5.378492 6.392587 4.832919 2.067956 14 H 4.087427 5.027729 6.025757 4.572300 2.071958 15 H 3.920482 3.414687 4.297925 5.002529 4.403349 16 O 4.381053 3.106930 3.055580 5.141470 6.273985 17 C 5.393292 4.038033 3.630990 6.009492 7.504321 18 C 5.578685 4.182912 3.759983 6.210022 7.700078 19 N 4.336580 2.983258 2.719691 5.015622 6.403524 20 C 4.842576 3.685004 3.588661 5.527223 6.651008 21 H 4.200582 3.263465 3.368195 4.884753 5.821018 22 H 5.497926 4.373425 4.060176 6.031826 7.419787 23 H 5.600377 4.461880 4.511725 6.389411 7.180453 24 H 6.117852 4.753811 4.127081 6.606754 8.370279 25 H 6.337053 4.959272 4.695508 7.064678 8.279540 26 H 5.353448 4.069175 3.434212 5.792075 7.615813 27 H 6.342201 5.015897 4.679913 6.993135 8.338348 28 H 4.574166 3.410554 3.753571 5.538475 6.028526 11 12 13 14 15 11 C 0.000000 12 O 1.431845 0.000000 13 H 1.088855 2.067538 0.000000 14 H 1.096411 2.072200 1.808353 0.000000 15 H 4.120703 2.798961 4.830857 4.567357 0.000000 16 O 6.642581 5.755310 7.586916 6.886206 3.593199 17 C 7.982761 7.112059 8.904743 8.267658 4.867892 18 C 8.203252 7.254464 9.008463 8.671253 4.915488 19 N 6.952964 6.050396 7.702750 7.518093 3.957919 20 C 7.141589 6.179254 7.723884 7.868166 4.183433 21 H 6.336722 5.447145 6.837287 7.146862 3.846682 22 H 8.024304 7.143101 8.571339 8.782656 5.266056 23 H 7.474881 6.360846 8.018856 8.192560 4.105221 24 H 8.996560 8.125545 9.781191 9.498541 5.911580 25 H 8.628850 7.546890 9.394763 9.107793 4.983465 26 H 8.250666 7.540181 9.199795 8.499119 5.573010 27 H 8.701608 7.765454 9.642273 8.911537 5.377270 28 H 6.141878 4.966166 6.907793 6.598220 2.322479 16 17 18 19 20 16 O 0.000000 17 C 1.435721 0.000000 18 C 2.344989 1.524655 0.000000 19 N 2.285221 2.308240 1.458287 0.000000 20 C 3.606997 3.658863 2.450030 1.451945 0.000000 21 H 4.035611 4.381452 3.381425 2.090477 1.090693 22 H 4.358435 4.104793 2.722923 2.087749 1.091225 23 H 3.912585 3.983950 2.750223 2.135230 1.103982 24 H 3.266349 2.197103 1.091654 2.113951 2.842233 25 H 2.867624 2.177722 1.104239 2.131688 2.662013 26 H 2.066061 1.093562 2.181688 2.820453 4.217736 27 H 2.071220 1.092072 2.194753 3.238099 4.464898 28 H 2.062403 2.898944 2.705238 2.120584 2.636039 21 22 23 24 25 21 H 0.000000 22 H 1.766199 0.000000 23 H 1.780505 1.778913 0.000000 24 H 3.799392 2.680887 3.279886 0.000000 25 H 3.677937 2.981420 2.498292 1.780459 0.000000 26 H 4.861801 4.505338 4.748637 2.418083 3.057221 27 H 5.263225 4.904479 4.579149 2.794676 2.396998 28 H 2.934997 3.659355 2.488654 3.752136 2.665902 26 27 28 26 H 0.000000 27 H 1.780181 0.000000 28 H 3.801202 3.388435 0.000000 Stoichiometry C11H13NO3 Framework group C1[X(C11H13NO3)] Deg. of freedom 78 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 -1.685386 0.335260 0.444207 2 6 0 -0.243068 0.022459 0.124006 3 6 0 0.767277 0.844509 0.647581 4 6 0 2.069717 0.503232 0.365661 5 6 0 2.386231 -0.601055 -0.408297 6 6 0 1.412287 -1.417899 -0.938914 7 6 0 0.083135 -1.086089 -0.654185 8 1 0 -0.717457 -1.698685 -1.046968 9 1 0 1.666919 -2.274928 -1.548539 10 8 0 3.750148 -0.679933 -0.566182 11 6 0 4.288549 0.281730 0.349460 12 8 0 3.224072 1.163328 0.723430 13 1 0 5.074675 0.851027 -0.144008 14 1 0 4.661923 -0.236317 1.240716 15 1 0 0.530688 1.711375 1.252115 16 8 0 -2.212924 -0.605208 1.382940 17 6 0 -3.577267 -0.891696 1.039739 18 6 0 -3.899500 0.066975 -0.101178 19 7 0 -2.584106 0.249276 -0.703760 20 6 0 -2.488516 1.368828 -1.623330 21 1 0 -1.474389 1.436080 -2.019099 22 1 0 -3.169557 1.211925 -2.461386 23 1 0 -2.742140 2.331983 -1.147112 24 1 0 -4.609529 -0.344613 -0.821014 25 1 0 -4.308747 1.016336 0.286860 26 1 0 -3.649421 -1.936577 0.725263 27 1 0 -4.209736 -0.738459 1.916735 28 1 0 -1.735606 1.342895 0.902765 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6813785 0.3023679 0.3011301 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 513 symmetry adapted cartesian basis functions of A symmetry. There are 483 symmetry adapted basis functions of A symmetry. 483 basis functions, 734 primitive gaussians, 513 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1003.8274283165 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 483 RedAO= T EigKep= 1.02D-06 NBF= 483 NBsUse= 482 1.00D-06 EigRej= 4.32D-07 NBFU= 482 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385381/Gau-570390.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) = -707.583419651 A.U. after 1 cycles NFock= 1 Conv=0.44D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 482 NBasis= 483 NAE= 55 NBE= 55 NFC= 0 NFV= 0 NROrb= 482 NOA= 55 NOB= 55 NVA= 427 NVB= 427 **** Warning!!: The largest alpha MO coefficient is 0.15458852D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 29 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=1111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.70D-14 1.15D-09 XBig12= 1.84D+02 7.80D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.70D-14 1.15D-09 XBig12= 4.93D+01 1.83D+00. 84 vectors produced by pass 2 Test12= 2.70D-14 1.15D-09 XBig12= 7.33D-01 1.11D-01. 84 vectors produced by pass 3 Test12= 2.70D-14 1.15D-09 XBig12= 2.99D-03 5.51D-03. 84 vectors produced by pass 4 Test12= 2.70D-14 1.15D-09 XBig12= 1.00D-05 3.17D-04. 79 vectors produced by pass 5 Test12= 2.70D-14 1.15D-09 XBig12= 1.82D-08 9.78D-06. 25 vectors produced by pass 6 Test12= 2.70D-14 1.15D-09 XBig12= 3.20D-11 5.98D-07. 3 vectors produced by pass 7 Test12= 2.70D-14 1.15D-09 XBig12= 4.75D-14 2.74D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 527 with 87 vectors. Isotropic polarizability for W= 0.000000 148.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.17243 -19.17177 -19.12432 -14.31569 -10.29422 Alpha occ. eigenvalues -- -10.25168 -10.23582 -10.23488 -10.21825 -10.20203 Alpha occ. eigenvalues -- -10.19345 -10.18173 -10.18084 -10.17968 -10.17318 Alpha occ. eigenvalues -- -1.13313 -1.05206 -1.04129 -0.92008 -0.86925 Alpha occ. eigenvalues -- -0.79007 -0.76159 -0.74912 -0.70937 -0.67803 Alpha occ. eigenvalues -- -0.63772 -0.63158 -0.61630 -0.59017 -0.53120 Alpha occ. eigenvalues -- -0.53005 -0.52584 -0.51462 -0.50213 -0.47910 Alpha occ. eigenvalues -- -0.46522 -0.45210 -0.44739 -0.43947 -0.42649 Alpha occ. eigenvalues -- -0.41148 -0.40166 -0.39690 -0.39500 -0.38879 Alpha occ. eigenvalues -- -0.37425 -0.37223 -0.36478 -0.35718 -0.33136 Alpha occ. eigenvalues -- -0.32078 -0.26298 -0.25601 -0.23513 -0.21558 Alpha virt. eigenvalues -- -0.01628 -0.00871 0.00267 0.01037 0.01760 Alpha virt. eigenvalues -- 0.01965 0.02365 0.03124 0.03658 0.04020 Alpha virt. eigenvalues -- 0.04365 0.04705 0.04914 0.05965 0.06067 Alpha virt. eigenvalues -- 0.07291 0.07759 0.08186 0.08721 0.09076 Alpha virt. eigenvalues -- 0.09799 0.10230 0.10841 0.11673 0.11786 Alpha virt. eigenvalues -- 0.12453 0.12836 0.13323 0.13868 0.13952 Alpha virt. eigenvalues -- 0.14276 0.14549 0.15117 0.15661 0.16179 Alpha virt. eigenvalues -- 0.17190 0.17463 0.17705 0.17937 0.18588 Alpha virt. eigenvalues -- 0.18681 0.18878 0.19023 0.19831 0.19939 Alpha virt. eigenvalues -- 0.20429 0.20685 0.20936 0.21255 0.22161 Alpha virt. eigenvalues -- 0.22405 0.23058 0.23223 0.23555 0.23769 Alpha virt. eigenvalues -- 0.24564 0.25291 0.25704 0.25863 0.25864 Alpha virt. eigenvalues -- 0.26853 0.27375 0.27670 0.27849 0.28776 Alpha virt. eigenvalues -- 0.29141 0.29552 0.30097 0.30247 0.30753 Alpha virt. eigenvalues -- 0.31444 0.31574 0.32194 0.32617 0.32970 Alpha virt. eigenvalues -- 0.33329 0.33729 0.34272 0.34987 0.35240 Alpha virt. eigenvalues -- 0.36671 0.37905 0.38696 0.38985 0.39804 Alpha virt. eigenvalues -- 0.40722 0.41203 0.42475 0.44726 0.44867 Alpha virt. eigenvalues -- 0.45912 0.46987 0.47866 0.48493 0.49467 Alpha virt. eigenvalues -- 0.50093 0.50304 0.51514 0.52352 0.52963 Alpha virt. eigenvalues -- 0.53236 0.53993 0.54450 0.55475 0.57261 Alpha virt. eigenvalues -- 0.57682 0.57998 0.59101 0.59474 0.60451 Alpha virt. eigenvalues -- 0.61455 0.62070 0.62908 0.63170 0.64225 Alpha virt. eigenvalues -- 0.64501 0.65249 0.65960 0.66601 0.67587 Alpha virt. eigenvalues -- 0.67676 0.68251 0.68794 0.69259 0.69453 Alpha virt. eigenvalues -- 0.70621 0.70800 0.71552 0.71827 0.72378 Alpha virt. eigenvalues -- 0.73127 0.74128 0.74215 0.75781 0.76175 Alpha virt. eigenvalues -- 0.77923 0.78578 0.79489 0.80425 0.81816 Alpha virt. eigenvalues -- 0.82419 0.83059 0.85131 0.85543 0.85753 Alpha virt. eigenvalues -- 0.86971 0.87497 0.88599 0.89977 0.91478 Alpha virt. eigenvalues -- 0.92232 0.93720 0.94022 0.95239 0.96388 Alpha virt. eigenvalues -- 0.97472 0.98111 0.99680 1.01089 1.02228 Alpha virt. eigenvalues -- 1.03147 1.03980 1.04842 1.06498 1.07340 Alpha virt. eigenvalues -- 1.08512 1.09915 1.10721 1.11101 1.11446 Alpha virt. eigenvalues -- 1.13010 1.14329 1.15194 1.15857 1.16760 Alpha virt. eigenvalues -- 1.17795 1.19828 1.20940 1.21463 1.21722 Alpha virt. eigenvalues -- 1.22665 1.23345 1.24110 1.24898 1.25272 Alpha virt. eigenvalues -- 1.27589 1.27963 1.30428 1.31176 1.32138 Alpha virt. eigenvalues -- 1.32682 1.33685 1.34044 1.34949 1.37063 Alpha virt. eigenvalues -- 1.37780 1.38763 1.39285 1.41794 1.42776 Alpha virt. eigenvalues -- 1.44401 1.45195 1.46325 1.48146 1.49000 Alpha virt. eigenvalues -- 1.49502 1.49917 1.54232 1.55285 1.57433 Alpha virt. eigenvalues -- 1.58801 1.60234 1.61364 1.64260 1.65193 Alpha virt. eigenvalues -- 1.66454 1.67264 1.69787 1.72073 1.73165 Alpha virt. eigenvalues -- 1.74243 1.75394 1.76437 1.76674 1.80821 Alpha virt. eigenvalues -- 1.81183 1.82145 1.84020 1.84702 1.85627 Alpha virt. eigenvalues -- 1.85968 1.87982 1.89645 1.92316 1.94468 Alpha virt. eigenvalues -- 1.95635 1.97918 1.98616 1.99805 2.01283 Alpha virt. eigenvalues -- 2.03084 2.04025 2.05547 2.11165 2.12874 Alpha virt. eigenvalues -- 2.15851 2.18897 2.20046 2.20204 2.21340 Alpha virt. eigenvalues -- 2.23341 2.24421 2.25133 2.26084 2.27281 Alpha virt. eigenvalues -- 2.28721 2.31178 2.32208 2.33630 2.36582 Alpha virt. eigenvalues -- 2.37428 2.39223 2.40052 2.42003 2.42763 Alpha virt. eigenvalues -- 2.44213 2.46414 2.47203 2.49047 2.50288 Alpha virt. eigenvalues -- 2.53358 2.55127 2.58287 2.61175 2.62424 Alpha virt. eigenvalues -- 2.64002 2.64857 2.67808 2.69590 2.72817 Alpha virt. eigenvalues -- 2.73126 2.75866 2.76392 2.79921 2.81129 Alpha virt. eigenvalues -- 2.82667 2.86173 2.87505 2.88437 2.92120 Alpha virt. eigenvalues -- 2.93221 2.94492 2.95081 2.96126 2.96843 Alpha virt. eigenvalues -- 3.02430 3.07462 3.09286 3.11298 3.12957 Alpha virt. eigenvalues -- 3.13326 3.16423 3.18975 3.20485 3.24518 Alpha virt. eigenvalues -- 3.24674 3.25383 3.26265 3.27791 3.29878 Alpha virt. eigenvalues -- 3.30628 3.31045 3.33351 3.34288 3.34476 Alpha virt. eigenvalues -- 3.35838 3.36420 3.37320 3.38934 3.40690 Alpha virt. eigenvalues -- 3.41151 3.42576 3.43504 3.44649 3.45678 Alpha virt. eigenvalues -- 3.48345 3.49221 3.50464 3.51116 3.52907 Alpha virt. eigenvalues -- 3.53762 3.55778 3.57043 3.58104 3.59919 Alpha virt. eigenvalues -- 3.60088 3.61142 3.64324 3.64771 3.65453 Alpha virt. eigenvalues -- 3.65834 3.66823 3.67921 3.68648 3.70225 Alpha virt. eigenvalues -- 3.71188 3.74572 3.76019 3.77991 3.79009 Alpha virt. eigenvalues -- 3.80844 3.81353 3.84541 3.85459 3.87439 Alpha virt. eigenvalues -- 3.88588 3.92225 3.95876 3.96647 4.00372 Alpha virt. eigenvalues -- 4.01921 4.05038 4.09204 4.11113 4.12800 Alpha virt. eigenvalues -- 4.14805 4.16601 4.18931 4.20740 4.22348 Alpha virt. eigenvalues -- 4.26802 4.31912 4.32478 4.34769 4.46013 Alpha virt. eigenvalues -- 4.50108 4.51547 4.67102 4.79718 4.84854 Alpha virt. eigenvalues -- 4.98387 5.03134 5.06940 5.07769 5.15646 Alpha virt. eigenvalues -- 5.24257 5.27782 5.30278 5.33973 5.41781 Alpha virt. eigenvalues -- 5.46488 5.52954 5.57583 5.66559 5.69774 Alpha virt. eigenvalues -- 5.76201 5.93991 6.96203 6.97129 7.01034 Alpha virt. eigenvalues -- 7.05929 7.06124 7.10319 7.12110 7.15497 Alpha virt. eigenvalues -- 7.18348 7.29771 7.32442 7.34888 7.45318 Alpha virt. eigenvalues -- 7.52262 7.53026 23.70000 23.89397 23.92433 Alpha virt. eigenvalues -- 23.97506 24.03568 24.06540 24.10685 24.12860 Alpha virt. eigenvalues -- 24.15435 24.22196 24.25433 35.59619 50.01975 Alpha virt. eigenvalues -- 50.06035 50.08562 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.479321 -1.127637 -1.011219 1.221420 -0.472601 0.255033 2 C -1.127637 12.635011 1.697282 -2.215741 -2.422552 0.259733 3 C -1.011219 1.697282 9.773404 0.629858 -1.280761 -1.673541 4 C 1.221420 -2.215741 0.629858 11.203585 0.007438 -1.540208 5 C -0.472601 -2.422552 -1.280761 0.007438 10.462062 -1.933569 6 C 0.255033 0.259733 -1.673541 -1.540208 -1.933569 12.351689 7 C -1.602793 -2.790093 -1.317752 -3.738566 0.752969 -1.236831 8 H 0.004673 -0.097756 -0.004551 -0.010757 0.018424 -0.086050 9 H 0.012993 0.069561 -0.023966 -0.022891 -0.158514 0.548969 10 O -0.003284 -0.075521 0.173656 0.255673 0.375950 -0.866900 11 C 0.031851 -0.075335 -0.082931 0.036810 -0.085791 -0.024514 12 O 0.029922 -0.068024 -0.625239 0.175035 0.294545 0.135629 13 H -0.000748 -0.011899 -0.007830 0.006397 0.020407 -0.020055 14 H 0.000842 0.017034 0.028615 0.003305 -0.035800 0.029340 15 H -0.035102 -0.030105 0.470246 -0.058004 -0.009659 -0.014453 16 O 0.262021 0.149400 -0.065821 -0.045470 0.007092 0.018314 17 C -0.262141 -0.098209 -0.038803 -0.060563 -0.016499 0.030746 18 C 0.049838 0.062396 0.009616 0.037117 -0.000158 0.031348 19 N -0.050430 -0.215289 -0.217079 -0.250860 0.011036 0.060613 20 C -0.100120 0.019042 0.081220 0.030790 0.008992 -0.015927 21 H 0.004384 -0.008176 -0.022840 -0.017844 -0.002295 0.011406 22 H 0.004118 -0.000739 -0.008966 -0.001433 0.000166 0.000673 23 H -0.024321 -0.011231 0.027873 0.007728 0.000981 -0.001404 24 H 0.020747 -0.009799 -0.004040 -0.001020 0.000330 -0.001540 25 H -0.033737 0.028772 0.020693 0.000664 0.000514 -0.002084 26 H -0.037463 0.026560 0.005269 -0.003363 0.000976 -0.004103 27 H 0.021304 -0.017603 -0.001624 0.001700 0.000128 0.000569 28 H 0.531328 -0.251203 0.036622 0.074751 0.006111 0.004090 7 8 9 10 11 12 1 C -1.602793 0.004673 0.012993 -0.003284 0.031851 0.029922 2 C -2.790093 -0.097756 0.069561 -0.075521 -0.075335 -0.068024 3 C -1.317752 -0.004551 -0.023966 0.173656 -0.082931 -0.625239 4 C -3.738566 -0.010757 -0.022891 0.255673 0.036810 0.175035 5 C 0.752969 0.018424 -0.158514 0.375950 -0.085791 0.294545 6 C -1.236831 -0.086050 0.548969 -0.866900 -0.024514 0.135629 7 C 15.213937 0.506447 -0.084467 0.046778 -0.046019 0.013601 8 H 0.506447 0.558455 -0.004845 -0.000492 0.000082 0.000255 9 H -0.084467 -0.004845 0.566184 -0.000313 -0.001146 -0.000009 10 O 0.046778 -0.000492 -0.000313 8.447607 0.248924 -0.029325 11 C -0.046019 0.000082 -0.001146 0.248924 4.722865 0.208745 12 O 0.013601 0.000255 -0.000009 -0.029325 0.208745 8.440719 13 H 0.003315 -0.000001 0.000000 -0.041456 0.434759 -0.042276 14 H -0.004261 -0.000001 -0.000010 -0.065123 0.417244 -0.064299 15 H 0.005728 -0.000388 0.000114 -0.000048 0.002074 -0.002228 16 O -0.043557 0.001593 0.000079 -0.000031 -0.000355 0.000092 17 C 0.157405 -0.002045 0.000007 -0.000066 -0.001140 -0.000125 18 C -0.206296 0.003927 -0.000094 0.000101 0.000583 0.000040 19 N 0.694541 0.005399 0.000225 0.000034 -0.003457 0.000189 20 C -0.119807 -0.001525 0.000254 -0.000157 -0.000102 -0.000310 21 H 0.044066 0.000298 -0.000020 0.000013 -0.000241 0.000040 22 H 0.011932 0.000082 -0.000001 -0.000000 0.000007 -0.000000 23 H -0.024039 -0.000006 0.000000 -0.000000 -0.000006 0.000000 24 H 0.016737 0.000102 0.000000 -0.000000 -0.000001 0.000000 25 H -0.015471 -0.000041 0.000000 -0.000000 -0.000007 0.000000 26 H 0.004693 0.000137 -0.000001 -0.000000 -0.000021 0.000001 27 H 0.002216 -0.000001 0.000000 -0.000000 0.000008 -0.000000 28 H -0.058458 0.000005 0.000030 -0.000017 0.000310 -0.000146 13 14 15 16 17 18 1 C -0.000748 0.000842 -0.035102 0.262021 -0.262141 0.049838 2 C -0.011899 0.017034 -0.030105 0.149400 -0.098209 0.062396 3 C -0.007830 0.028615 0.470246 -0.065821 -0.038803 0.009616 4 C 0.006397 0.003305 -0.058004 -0.045470 -0.060563 0.037117 5 C 0.020407 -0.035800 -0.009659 0.007092 -0.016499 -0.000158 6 C -0.020055 0.029340 -0.014453 0.018314 0.030746 0.031348 7 C 0.003315 -0.004261 0.005728 -0.043557 0.157405 -0.206296 8 H -0.000001 -0.000001 -0.000388 0.001593 -0.002045 0.003927 9 H 0.000000 -0.000010 0.000114 0.000079 0.000007 -0.000094 10 O -0.041456 -0.065123 -0.000048 -0.000031 -0.000066 0.000101 11 C 0.434759 0.417244 0.002074 -0.000355 -0.001140 0.000583 12 O -0.042276 -0.064299 -0.002228 0.000092 -0.000125 0.000040 13 H 0.597283 -0.063737 -0.000018 -0.000000 -0.000006 0.000001 14 H -0.063737 0.619520 0.000013 -0.000000 0.000022 -0.000003 15 H -0.000018 0.000013 0.560537 0.000377 0.000796 -0.000175 16 O -0.000000 -0.000000 0.000377 8.126201 0.201301 -0.114263 17 C -0.000006 0.000022 0.000796 0.201301 5.214612 0.002474 18 C 0.000001 -0.000003 -0.000175 -0.114263 0.002474 5.424376 19 N -0.000009 0.000012 0.000642 -0.012855 0.011938 0.207771 20 C 0.000004 -0.000011 0.001859 0.000648 -0.011212 -0.126107 21 H -0.000001 0.000000 -0.000078 0.000865 0.000825 0.004609 22 H -0.000000 0.000000 -0.000006 0.000022 -0.000976 0.005788 23 H 0.000000 0.000000 0.000193 0.000290 0.001660 -0.015284 24 H -0.000000 -0.000000 -0.000001 0.007159 -0.014528 0.396187 25 H -0.000000 0.000000 0.000036 -0.004066 -0.053135 0.403200 26 H 0.000000 -0.000000 -0.000006 -0.056348 0.455918 -0.062871 27 H 0.000000 -0.000000 0.000008 -0.056010 0.427557 -0.042112 28 H 0.000000 -0.000000 0.010857 -0.068786 0.015508 -0.006849 19 20 21 22 23 24 1 C -0.050430 -0.100120 0.004384 0.004118 -0.024321 0.020747 2 C -0.215289 0.019042 -0.008176 -0.000739 -0.011231 -0.009799 3 C -0.217079 0.081220 -0.022840 -0.008966 0.027873 -0.004040 4 C -0.250860 0.030790 -0.017844 -0.001433 0.007728 -0.001020 5 C 0.011036 0.008992 -0.002295 0.000166 0.000981 0.000330 6 C 0.060613 -0.015927 0.011406 0.000673 -0.001404 -0.001540 7 C 0.694541 -0.119807 0.044066 0.011932 -0.024039 0.016737 8 H 0.005399 -0.001525 0.000298 0.000082 -0.000006 0.000102 9 H 0.000225 0.000254 -0.000020 -0.000001 0.000000 0.000000 10 O 0.000034 -0.000157 0.000013 -0.000000 -0.000000 -0.000000 11 C -0.003457 -0.000102 -0.000241 0.000007 -0.000006 -0.000001 12 O 0.000189 -0.000310 0.000040 -0.000000 0.000000 0.000000 13 H -0.000009 0.000004 -0.000001 -0.000000 0.000000 -0.000000 14 H 0.000012 -0.000011 0.000000 0.000000 0.000000 -0.000000 15 H 0.000642 0.001859 -0.000078 -0.000006 0.000193 -0.000001 16 O -0.012855 0.000648 0.000865 0.000022 0.000290 0.007159 17 C 0.011938 -0.011212 0.000825 -0.000976 0.001660 -0.014528 18 C 0.207771 -0.126107 0.004609 0.005788 -0.015284 0.396187 19 N 6.866755 0.294388 -0.039292 -0.044590 -0.055248 -0.049299 20 C 0.294388 4.964939 0.410669 0.408206 0.428569 -0.006258 21 H -0.039292 0.410669 0.540919 -0.022862 -0.038297 0.000183 22 H -0.044590 0.408206 -0.022862 0.567064 -0.042169 0.003825 23 H -0.055248 0.428569 -0.038297 -0.042169 0.602083 -0.002377 24 H -0.049299 -0.006258 0.000183 0.003825 -0.002377 0.594271 25 H -0.054169 0.015013 -0.000535 -0.002621 0.018225 -0.053934 26 H 0.002192 -0.000140 0.000030 -0.000002 0.000021 -0.008240 27 H 0.004995 0.000126 0.000025 -0.000039 0.000115 0.003557 28 H -0.083504 0.021471 -0.003136 -0.001105 0.016199 -0.001364 25 26 27 28 1 C -0.033737 -0.037463 0.021304 0.531328 2 C 0.028772 0.026560 -0.017603 -0.251203 3 C 0.020693 0.005269 -0.001624 0.036622 4 C 0.000664 -0.003363 0.001700 0.074751 5 C 0.000514 0.000976 0.000128 0.006111 6 C -0.002084 -0.004103 0.000569 0.004090 7 C -0.015471 0.004693 0.002216 -0.058458 8 H -0.000041 0.000137 -0.000001 0.000005 9 H 0.000000 -0.000001 0.000000 0.000030 10 O -0.000000 -0.000000 -0.000000 -0.000017 11 C -0.000007 -0.000021 0.000008 0.000310 12 O 0.000000 0.000001 -0.000000 -0.000146 13 H -0.000000 0.000000 0.000000 0.000000 14 H 0.000000 -0.000000 -0.000000 -0.000000 15 H 0.000036 -0.000006 0.000008 0.010857 16 O -0.004066 -0.056348 -0.056010 -0.068786 17 C -0.053135 0.455918 0.427557 0.015508 18 C 0.403200 -0.062871 -0.042112 -0.006849 19 N -0.054169 0.002192 0.004995 -0.083504 20 C 0.015013 -0.000140 0.000126 0.021471 21 H -0.000535 0.000030 0.000025 -0.003136 22 H -0.002621 -0.000002 -0.000039 -0.001105 23 H 0.018225 0.000021 0.000115 0.016199 24 H -0.053934 -0.008240 0.003557 -0.001364 25 H 0.634602 0.008104 -0.010945 0.011757 26 H 0.008104 0.621714 -0.060663 -0.001688 27 H -0.010945 -0.060663 0.617778 0.003012 28 H 0.011757 -0.001688 0.003012 0.684185 Mulliken charges: 1 1 C -0.168199 2 C 0.562123 3 C -0.567390 4 C 0.274447 5 C 0.450080 6 C -0.316971 7 C -0.185957 8 H 0.108580 9 H 0.097860 10 O -0.466002 11 C 0.216802 12 O -0.466833 13 H 0.125868 14 H 0.117299 15 H 0.096792 16 O -0.307891 17 C 0.038678 18 C -0.065161 19 N -0.084648 20 C -0.304512 21 H 0.137284 22 H 0.123628 23 H 0.110445 24 H 0.109303 25 H 0.089164 26 H 0.109296 27 H 0.105897 28 H 0.060020 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.108179 2 C 0.562123 3 C -0.470598 4 C 0.274447 5 C 0.450080 6 C -0.219112 7 C -0.077378 10 O -0.466002 11 C 0.459969 12 O -0.466833 16 O -0.307891 17 C 0.253871 18 C 0.133305 19 N -0.084648 20 C 0.066845 APT charges: 1 1 C 0.899258 2 C -0.137833 3 C -0.033156 4 C 0.400513 5 C 0.462265 6 C -0.041724 7 C -0.075860 8 H 0.066416 9 H 0.052140 10 O -0.829981 11 C 0.862445 12 O -0.798559 13 H -0.027903 14 H -0.064108 15 H 0.065007 16 O -0.766879 17 C 0.489073 18 C 0.315450 19 N -0.706519 20 C 0.344145 21 H -0.002627 22 H -0.021973 23 H -0.078756 24 H -0.031494 25 H -0.094173 26 H -0.057095 27 H -0.057952 28 H -0.130120 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.769138 2 C -0.137833 3 C 0.031850 4 C 0.400513 5 C 0.462265 6 C 0.010416 7 C -0.009444 10 O -0.829981 11 C 0.770435 12 O -0.798559 16 O -0.766879 17 C 0.374026 18 C 0.189783 19 N -0.706519 20 C 0.240789 Electronic spatial extent (au): = 3796.3168 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7333 Y= 0.7549 Z= -0.8041 Tot= 1.3245 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.0204 YY= -88.4429 ZZ= -91.2737 XY= -0.2257 XZ= 3.5161 YZ= 1.0362 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.8919 YY= -4.5305 ZZ= -7.3614 XY= -0.2257 XZ= 3.5161 YZ= 1.0362 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.5699 YYY= -6.3629 ZZZ= -1.3999 XYY= -4.5344 XXY= 4.5741 XXZ= 13.6746 XZZ= 2.2598 YZZ= 1.8210 YYZ= -3.7708 XYZ= -3.3972 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3495.0962 YYYY= -525.4840 ZZZZ= -507.1829 XXXY= 104.5480 XXXZ= 46.3907 YYYX= 9.4113 YYYZ= 15.4475 ZZZX= 8.7590 ZZZY= 1.1025 XXYY= -772.0612 XXZZ= -740.5224 YYZZ= -164.3375 XXYZ= -32.5557 YYXZ= -12.3421 ZZXY= -7.3808 N-N= 1.003827428317D+03 E-N=-3.659540717307D+03 KE= 7.047953341620D+02 Exact polarizability: 201.209 2.034 127.625 0.337 10.388 115.816 Approx polarizability: 264.069 5.027 210.811 -0.835 33.042 182.746 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0011 -0.0002 0.0007 1.0870 3.0701 6.1046 Low frequencies --- 23.0365 60.4695 81.4993 Diagonal vibrational polarizability: 36.7840102 44.0057163 28.7393872 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 -- 23.0318 60.4677 81.4976 Red. masses -- 4.4546 3.4078 4.0594 Frc consts -- 0.0014 0.0073 0.0159 IR Inten -- 0.5109 1.5477 4.1093 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.06 -0.00 -0.08 0.02 -0.01 0.07 0.06 2 6 0.00 0.06 -0.08 0.00 -0.08 0.05 -0.01 0.01 0.13 3 6 0.01 -0.01 0.03 -0.01 -0.09 0.09 0.02 -0.04 0.14 4 6 0.01 -0.03 0.05 -0.01 -0.03 0.05 0.01 -0.04 0.07 5 6 0.00 0.03 -0.04 0.01 0.03 -0.04 -0.04 0.01 -0.01 6 6 -0.00 0.11 -0.16 0.03 0.03 -0.06 -0.06 0.03 0.01 7 6 -0.01 0.13 -0.17 0.02 -0.03 -0.01 -0.05 0.03 0.08 8 1 -0.01 0.19 -0.25 0.03 -0.03 -0.04 -0.07 0.07 0.06 9 1 -0.01 0.16 -0.23 0.04 0.08 -0.12 -0.10 0.06 -0.05 10 8 0.00 0.01 -0.00 0.01 0.10 -0.09 -0.05 0.03 -0.12 11 6 -0.00 -0.10 0.11 0.00 0.08 -0.06 0.03 0.02 -0.16 12 8 0.01 -0.10 0.15 -0.03 -0.01 0.06 0.03 -0.05 0.04 13 1 0.04 -0.08 0.20 -0.06 0.15 -0.07 -0.08 0.09 -0.26 14 1 -0.06 -0.20 0.08 0.09 0.04 -0.11 0.20 0.02 -0.24 15 1 0.01 -0.06 0.10 -0.03 -0.13 0.14 0.06 -0.05 0.17 16 8 0.07 0.15 0.07 -0.05 -0.08 -0.01 -0.10 0.18 0.13 17 6 0.08 0.04 0.13 -0.13 0.18 0.09 0.02 -0.09 -0.12 18 6 -0.01 -0.08 0.05 -0.00 0.13 -0.00 0.03 -0.11 -0.13 19 7 -0.04 -0.08 -0.01 0.02 -0.06 0.00 0.07 -0.01 0.00 20 6 -0.13 -0.15 -0.12 0.15 -0.12 -0.07 0.09 -0.04 -0.03 21 1 -0.14 -0.14 -0.16 0.16 -0.26 -0.06 0.13 0.02 0.07 22 1 -0.15 -0.26 -0.08 0.14 -0.11 -0.06 0.20 -0.12 -0.10 23 1 -0.15 -0.12 -0.19 0.24 -0.07 -0.13 -0.03 -0.04 -0.10 24 1 -0.02 -0.18 0.12 -0.04 0.15 0.02 0.14 -0.17 -0.20 25 1 -0.04 -0.06 -0.02 0.09 0.20 -0.09 -0.09 -0.15 -0.16 26 1 0.13 0.01 0.22 -0.36 0.16 0.22 0.27 -0.09 -0.19 27 1 0.09 0.07 0.13 -0.06 0.41 0.10 -0.15 -0.26 -0.22 28 1 -0.00 0.11 -0.16 -0.00 -0.08 0.02 -0.01 0.11 -0.02 4 5 6 A A A Frequencies -- 118.3439 160.1305 172.0009 Red. masses -- 2.4909 2.8089 2.8483 Frc consts -- 0.0206 0.0424 0.0496 IR Inten -- 7.1952 1.1085 2.0290 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.05 0.02 -0.01 -0.03 0.01 -0.01 -0.05 2 6 0.00 0.00 0.05 -0.00 -0.11 -0.04 0.01 -0.09 -0.01 3 6 0.00 0.03 0.00 -0.03 -0.09 -0.03 -0.00 -0.08 0.00 4 6 -0.00 0.05 -0.05 -0.02 -0.04 -0.01 0.01 -0.05 0.01 5 6 -0.01 0.04 -0.06 0.04 -0.02 -0.02 0.04 -0.02 -0.01 6 6 -0.02 0.02 -0.01 0.07 -0.06 -0.02 0.06 -0.07 0.02 7 6 -0.01 0.00 0.05 0.04 -0.11 -0.03 0.05 -0.10 0.01 8 1 -0.02 -0.01 0.09 0.08 -0.14 -0.05 0.07 -0.12 0.00 9 1 -0.03 0.02 -0.01 0.10 -0.04 -0.02 0.08 -0.06 0.02 10 8 -0.01 0.08 -0.11 0.05 0.08 -0.02 0.05 0.09 -0.07 11 6 -0.07 -0.15 0.16 -0.02 0.05 0.05 -0.00 0.02 0.03 12 8 0.02 0.06 -0.11 -0.06 0.02 0.01 -0.02 0.00 0.01 13 1 0.23 -0.30 0.48 0.01 0.07 0.13 0.04 0.03 0.13 14 1 -0.50 -0.35 0.24 -0.09 0.01 0.06 -0.08 -0.05 0.03 15 1 0.01 0.04 -0.00 -0.06 -0.10 -0.04 -0.02 -0.08 -0.01 16 8 -0.02 -0.01 0.03 -0.06 0.14 0.09 -0.02 0.10 0.02 17 6 -0.01 -0.01 -0.01 0.03 -0.06 -0.08 -0.03 0.10 0.08 18 6 0.02 -0.02 -0.03 -0.01 0.13 0.11 -0.01 -0.11 -0.11 19 7 0.04 -0.02 0.02 -0.04 0.02 0.01 0.00 -0.01 -0.06 20 6 0.09 -0.04 0.00 -0.01 -0.01 -0.02 -0.10 0.14 0.10 21 1 0.11 -0.05 0.05 -0.05 -0.15 -0.15 -0.10 0.34 0.15 22 1 0.13 -0.06 -0.03 -0.13 0.07 0.07 -0.05 0.19 0.05 23 1 0.07 -0.03 -0.04 0.19 0.04 -0.00 -0.25 0.03 0.26 24 1 0.05 -0.02 -0.05 -0.14 0.32 0.13 0.09 -0.30 -0.10 25 1 -0.00 -0.02 -0.05 0.16 0.13 0.31 -0.16 -0.10 -0.29 26 1 -0.00 -0.01 -0.01 0.24 0.00 -0.36 -0.08 0.04 0.31 27 1 -0.04 -0.01 -0.03 -0.05 -0.39 -0.09 -0.03 0.31 0.04 28 1 -0.01 -0.01 0.05 0.13 0.03 -0.10 0.07 0.03 -0.13 7 8 9 A A A Frequencies -- 201.0379 238.5700 241.9120 Red. masses -- 5.0205 1.1590 3.9341 Frc consts -- 0.1196 0.0389 0.1356 IR Inten -- 1.0587 0.4889 0.4630 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.06 0.00 -0.00 -0.01 0.04 0.01 -0.01 2 6 -0.02 -0.07 -0.02 -0.00 0.01 -0.00 -0.02 0.00 -0.09 3 6 -0.03 -0.06 -0.03 -0.01 0.02 -0.01 -0.07 0.08 -0.18 4 6 -0.04 0.01 -0.09 -0.01 0.01 -0.00 -0.08 0.03 -0.07 5 6 0.00 -0.02 -0.03 -0.02 0.01 -0.00 -0.07 0.03 -0.07 6 6 0.01 0.07 -0.19 -0.02 -0.00 0.01 -0.04 -0.06 0.02 7 6 -0.01 0.05 -0.20 -0.01 0.00 0.01 -0.04 -0.09 0.03 8 1 0.00 0.11 -0.31 -0.02 0.00 0.02 -0.04 -0.16 0.15 9 1 0.02 0.12 -0.25 -0.02 -0.01 0.01 -0.02 -0.11 0.10 10 8 0.02 -0.15 0.22 -0.02 0.00 -0.00 -0.07 0.05 -0.03 11 6 -0.04 0.07 0.04 -0.02 -0.00 -0.01 -0.08 0.02 0.01 12 8 -0.07 0.09 -0.13 -0.01 -0.01 0.02 -0.12 -0.10 0.19 13 1 -0.07 0.02 -0.07 -0.02 0.00 -0.01 -0.16 0.12 -0.01 14 1 0.00 0.26 0.13 -0.00 -0.01 -0.01 0.04 -0.02 -0.06 15 1 -0.04 -0.09 0.01 -0.01 0.02 -0.02 -0.10 0.10 -0.22 16 8 -0.07 0.08 0.14 0.02 0.01 0.00 0.11 0.02 0.01 17 6 -0.03 0.02 0.04 0.02 0.00 0.01 0.11 0.00 0.04 18 6 0.02 -0.06 -0.05 0.02 -0.04 -0.03 0.07 -0.01 0.02 19 7 0.05 -0.04 0.04 0.02 -0.02 -0.02 0.05 0.00 0.01 20 6 0.19 0.02 0.13 0.05 0.02 0.03 0.17 0.02 0.04 21 1 0.25 0.03 0.29 -0.09 -0.31 -0.38 0.30 0.14 0.38 22 1 0.32 0.09 0.01 -0.36 0.32 0.30 0.47 -0.05 -0.18 23 1 0.13 -0.02 0.17 0.58 0.07 0.21 -0.09 -0.02 -0.02 24 1 0.09 -0.14 -0.08 0.04 -0.09 -0.03 0.06 -0.05 0.05 25 1 -0.06 -0.06 -0.14 -0.02 -0.05 -0.06 0.05 -0.02 0.02 26 1 0.02 -0.01 0.10 0.02 -0.01 0.06 0.11 -0.01 0.06 27 1 -0.10 0.06 -0.02 0.02 0.04 0.00 0.12 0.01 0.05 28 1 0.07 -0.02 0.01 -0.02 0.01 -0.04 0.06 0.01 -0.01 10 11 12 A A A Frequencies -- 259.6178 336.8425 350.9298 Red. masses -- 6.9147 2.8865 4.3029 Frc consts -- 0.2746 0.1930 0.3122 IR Inten -- 1.6467 0.5592 1.1064 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.05 -0.07 0.03 0.07 0.11 -0.08 0.02 -0.01 2 6 -0.00 -0.01 -0.02 -0.00 -0.03 0.01 -0.04 0.10 -0.15 3 6 -0.05 -0.15 0.23 0.01 -0.06 -0.02 0.01 0.04 -0.10 4 6 -0.08 -0.14 0.20 -0.01 -0.04 -0.06 0.04 -0.09 0.12 5 6 -0.09 -0.14 0.18 0.03 -0.02 -0.06 0.06 -0.12 0.17 6 6 -0.07 -0.07 0.05 0.00 -0.03 -0.04 0.04 -0.05 0.10 7 6 -0.07 0.04 -0.10 -0.01 -0.04 0.01 0.02 0.09 -0.13 8 1 -0.11 0.20 -0.26 -0.00 -0.06 0.04 0.04 0.12 -0.22 9 1 -0.06 -0.01 -0.04 -0.03 -0.05 -0.02 0.03 -0.04 0.08 10 8 -0.11 0.06 -0.04 0.05 0.01 0.02 0.05 0.08 -0.10 11 6 -0.14 0.06 -0.01 -0.02 0.05 0.04 0.05 -0.00 -0.02 12 8 -0.13 0.12 -0.19 -0.07 -0.01 0.01 0.05 -0.00 -0.02 13 1 -0.06 -0.01 0.06 -0.04 0.09 0.06 0.09 0.00 0.05 14 1 -0.29 0.05 0.05 -0.01 0.07 0.05 -0.01 -0.07 -0.03 15 1 -0.08 -0.17 0.24 0.05 -0.07 0.02 0.02 0.12 -0.21 16 8 0.22 -0.01 -0.09 0.02 -0.05 -0.01 -0.04 0.00 0.00 17 6 0.20 0.02 0.03 0.01 -0.00 0.01 -0.05 -0.05 0.04 18 6 0.12 0.01 0.04 -0.02 -0.05 -0.05 -0.16 -0.07 0.02 19 7 0.07 0.04 -0.05 0.00 0.24 0.15 -0.14 0.05 0.07 20 6 0.04 0.04 -0.06 -0.03 0.00 -0.12 0.16 -0.02 0.04 21 1 0.07 0.11 0.00 -0.08 -0.18 -0.28 0.25 -0.26 0.23 22 1 0.11 -0.02 -0.10 -0.14 -0.21 0.01 0.29 0.10 -0.09 23 1 -0.05 0.03 -0.09 0.09 0.17 -0.39 0.30 0.07 -0.05 24 1 0.07 0.01 0.10 0.22 -0.26 -0.16 -0.07 -0.19 0.00 25 1 0.14 0.01 0.07 -0.37 -0.17 -0.13 -0.32 -0.13 -0.00 26 1 0.15 0.01 0.06 -0.02 -0.02 0.08 -0.02 -0.06 0.06 27 1 0.26 0.05 0.07 0.02 0.06 0.01 -0.02 -0.07 0.07 28 1 0.05 0.05 -0.06 0.15 0.00 0.28 -0.05 0.00 0.04 13 14 15 A A A Frequencies -- 413.6633 434.6114 448.3817 Red. masses -- 3.4264 4.4906 3.2902 Frc consts -- 0.3455 0.4998 0.3897 IR Inten -- 4.6222 8.8227 2.2374 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.09 -0.07 0.06 0.00 -0.04 0.03 -0.06 2 6 -0.02 -0.03 -0.01 -0.02 0.17 0.05 -0.01 -0.03 0.12 3 6 -0.01 -0.12 0.18 0.09 -0.02 0.06 0.01 0.04 -0.04 4 6 0.01 0.11 -0.09 -0.00 -0.14 -0.16 0.01 -0.11 0.10 5 6 -0.01 0.15 -0.14 0.10 -0.11 -0.16 0.03 -0.05 0.02 6 6 0.02 -0.01 0.07 -0.07 -0.09 0.04 -0.03 0.14 -0.19 7 6 0.00 -0.04 0.03 -0.04 0.17 0.07 -0.00 -0.09 0.21 8 1 0.03 -0.08 0.04 -0.09 0.22 0.10 -0.00 -0.15 0.31 9 1 0.06 -0.14 0.27 -0.33 -0.23 0.14 -0.10 0.33 -0.50 10 8 -0.01 -0.05 0.04 0.18 0.02 -0.01 0.04 -0.02 0.03 11 6 0.03 -0.03 -0.00 -0.02 0.12 0.09 0.01 0.03 0.02 12 8 0.06 0.02 -0.00 -0.15 -0.07 -0.01 -0.01 0.00 -0.04 13 1 0.03 -0.06 -0.04 -0.05 0.23 0.16 0.01 0.03 0.02 14 1 0.04 -0.01 0.00 -0.02 0.14 0.10 -0.00 0.05 0.03 15 1 -0.04 -0.30 0.42 0.36 -0.05 0.21 0.06 0.23 -0.29 16 8 0.05 0.04 -0.07 0.00 -0.00 -0.03 0.04 0.02 -0.07 17 6 0.05 -0.03 0.05 -0.01 -0.01 -0.01 0.05 -0.02 0.03 18 6 -0.12 -0.05 0.05 0.00 0.01 0.01 -0.07 -0.03 0.04 19 7 -0.14 0.04 -0.04 -0.00 -0.10 -0.05 -0.09 0.01 -0.06 20 6 0.10 0.04 -0.03 0.01 -0.02 0.05 0.05 0.04 -0.03 21 1 0.19 -0.13 0.16 0.02 0.02 0.08 0.10 -0.05 0.09 22 1 0.24 0.17 -0.16 0.03 0.09 0.02 0.13 0.14 -0.11 23 1 0.20 0.09 -0.06 0.01 -0.08 0.16 0.11 0.05 -0.02 24 1 -0.13 -0.15 0.11 -0.10 0.10 0.06 -0.11 -0.06 0.10 25 1 -0.20 -0.09 0.07 0.15 0.06 0.05 -0.08 -0.05 0.07 26 1 0.08 -0.04 0.07 -0.01 -0.00 -0.02 0.06 -0.03 0.05 27 1 0.12 -0.06 0.11 -0.00 -0.02 0.00 0.10 -0.04 0.08 28 1 -0.03 0.04 -0.12 -0.23 0.07 -0.05 -0.07 0.05 -0.11 16 17 18 A A A Frequencies -- 577.9090 594.6352 642.4683 Red. masses -- 6.8070 4.2564 3.9725 Frc consts -- 1.3394 0.8867 0.9661 IR Inten -- 10.6925 5.8788 1.4018 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.05 -0.04 0.04 0.09 0.01 0.04 -0.00 -0.01 2 6 0.18 0.09 0.04 0.01 0.06 -0.13 0.07 -0.19 0.27 3 6 0.02 0.21 0.15 0.02 -0.06 0.02 0.05 0.03 -0.03 4 6 -0.12 -0.01 0.01 0.02 -0.04 0.08 0.02 0.12 -0.19 5 6 -0.01 -0.01 -0.02 -0.02 0.04 -0.05 -0.02 -0.10 0.11 6 6 0.27 -0.10 -0.08 -0.02 0.02 -0.04 -0.04 -0.07 0.03 7 6 0.38 0.10 0.06 -0.03 -0.08 0.04 -0.03 0.04 -0.07 8 1 0.32 0.13 0.13 -0.03 -0.20 0.23 -0.10 0.43 -0.53 9 1 0.30 -0.11 -0.05 0.01 -0.02 0.02 -0.05 0.12 -0.24 10 8 -0.13 -0.07 -0.02 -0.02 -0.01 0.03 -0.02 0.05 -0.02 11 6 -0.19 -0.06 -0.07 0.00 0.02 0.01 -0.00 -0.00 0.00 12 8 -0.17 -0.09 -0.04 0.02 0.03 -0.01 -0.00 0.00 0.07 13 1 -0.22 -0.03 -0.08 0.01 -0.01 -0.00 -0.01 -0.01 -0.00 14 1 -0.16 -0.04 -0.08 -0.00 0.02 0.01 0.00 -0.01 -0.00 15 1 0.12 0.22 0.17 -0.01 -0.09 0.06 0.06 0.13 -0.17 16 8 -0.03 0.03 -0.01 0.07 0.06 -0.15 0.04 0.05 -0.12 17 6 -0.04 0.01 -0.02 0.02 0.11 -0.14 0.05 0.05 -0.04 18 6 -0.08 -0.00 0.00 -0.08 0.07 -0.08 -0.09 0.02 0.00 19 7 -0.05 0.02 0.04 -0.02 -0.06 0.17 -0.05 -0.01 0.02 20 6 -0.01 -0.02 0.03 -0.03 -0.22 0.24 -0.01 -0.06 0.06 21 1 0.01 -0.07 0.07 -0.04 -0.18 0.22 0.01 -0.09 0.10 22 1 0.03 -0.02 -0.00 -0.05 -0.20 0.25 0.02 -0.01 0.02 23 1 0.02 0.01 -0.02 -0.04 -0.22 0.26 0.01 -0.05 0.06 24 1 -0.01 -0.07 -0.03 0.10 -0.06 -0.18 -0.03 -0.10 0.01 25 1 -0.18 -0.03 -0.04 -0.20 0.09 -0.25 -0.18 0.01 -0.09 26 1 -0.01 0.02 -0.05 0.07 0.15 -0.28 0.09 0.07 -0.12 27 1 -0.01 -0.04 0.01 0.10 -0.05 -0.07 0.13 -0.07 0.03 28 1 0.11 -0.04 -0.04 0.08 0.11 -0.02 0.09 0.05 -0.10 19 20 21 A A A Frequencies -- 673.1480 690.5269 733.5784 Red. masses -- 6.2741 3.5199 8.0935 Frc consts -- 1.6750 0.9889 2.5661 IR Inten -- 4.8378 1.8442 3.6160 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.05 -0.08 0.02 -0.16 0.05 -0.04 0.02 0.00 2 6 0.23 0.06 -0.08 0.02 0.02 -0.02 -0.05 0.00 0.02 3 6 0.26 0.05 0.03 0.03 0.03 0.01 -0.19 0.15 0.11 4 6 0.15 -0.03 0.04 0.01 -0.01 0.01 -0.17 0.01 -0.05 5 6 -0.15 -0.07 -0.09 -0.02 -0.01 -0.02 -0.11 -0.01 0.01 6 6 -0.14 -0.21 -0.16 -0.04 -0.02 -0.02 0.01 -0.15 -0.12 7 6 -0.08 -0.07 -0.03 -0.02 0.01 0.01 0.01 -0.03 -0.02 8 1 -0.32 0.05 0.26 -0.06 0.00 0.10 -0.06 0.02 0.02 9 1 -0.15 -0.28 -0.07 -0.08 -0.06 0.02 -0.02 -0.16 -0.12 10 8 -0.15 0.11 0.09 -0.01 0.02 0.01 0.00 0.32 0.20 11 6 -0.02 0.11 0.08 0.01 0.02 0.02 0.25 -0.01 0.06 12 8 0.10 0.11 0.06 0.02 0.00 -0.00 0.13 -0.31 -0.23 13 1 0.01 -0.02 -0.02 0.02 0.01 0.01 0.19 0.06 -0.00 14 1 0.01 0.07 0.04 0.02 0.02 0.01 0.49 0.08 0.06 15 1 0.30 0.03 0.07 0.04 0.01 0.05 -0.29 0.09 0.16 16 8 -0.10 0.02 -0.01 0.12 -0.09 0.22 0.00 0.02 -0.03 17 6 -0.11 -0.07 0.04 0.10 0.13 -0.06 0.02 -0.00 0.00 18 6 -0.04 -0.06 0.06 -0.12 0.10 -0.09 0.04 -0.00 -0.00 19 7 -0.01 0.01 -0.01 -0.11 -0.03 -0.07 0.02 0.02 0.02 20 6 0.01 0.03 -0.03 -0.02 0.04 -0.05 0.00 -0.01 0.02 21 1 0.03 -0.01 0.01 -0.01 0.03 -0.01 -0.01 -0.01 -0.00 22 1 0.05 0.05 -0.07 0.01 0.10 -0.09 -0.01 -0.05 0.04 23 1 0.04 0.05 -0.05 -0.02 0.02 -0.02 -0.01 -0.01 0.00 24 1 -0.06 0.05 0.02 -0.03 -0.32 0.05 0.04 0.04 -0.02 25 1 -0.00 -0.09 0.16 -0.33 0.14 -0.41 0.05 -0.00 0.03 26 1 -0.14 -0.11 0.15 0.18 0.24 -0.43 0.01 -0.01 0.04 27 1 -0.09 0.02 0.04 0.03 -0.21 -0.07 0.02 0.04 -0.01 28 1 0.19 -0.06 -0.06 -0.04 -0.17 0.03 -0.05 0.02 0.00 22 23 24 A A A Frequencies -- 752.4866 814.5637 823.0941 Red. masses -- 3.7909 4.9215 5.0255 Frc consts -- 1.2647 1.9240 2.0060 IR Inten -- 1.0767 13.7798 14.3994 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.00 -0.23 0.24 0.19 -0.00 -0.05 -0.06 2 6 -0.01 0.11 -0.16 -0.13 0.04 0.05 -0.00 0.03 -0.03 3 6 0.01 -0.05 0.06 0.00 -0.07 -0.04 -0.19 0.20 0.15 4 6 0.00 0.15 -0.23 0.03 -0.03 -0.00 -0.08 0.09 0.08 5 6 0.01 -0.18 0.25 -0.02 -0.03 -0.06 -0.00 -0.05 -0.07 6 6 0.01 0.06 -0.10 0.13 -0.22 -0.12 -0.05 -0.22 -0.08 7 6 0.01 -0.08 0.11 0.12 -0.04 -0.02 -0.04 -0.08 0.01 8 1 0.03 -0.16 0.22 0.15 0.03 -0.21 -0.20 0.25 -0.20 9 1 -0.00 0.25 -0.36 0.15 -0.11 -0.26 -0.18 0.02 -0.47 10 8 -0.00 0.03 -0.03 -0.12 0.02 0.03 0.20 -0.16 -0.12 11 6 -0.00 -0.02 -0.02 -0.01 -0.00 -0.01 0.09 0.01 0.01 12 8 -0.01 0.01 0.05 0.09 0.13 0.08 0.03 0.15 0.09 13 1 0.00 -0.04 -0.02 0.04 -0.16 -0.10 0.12 0.04 0.10 14 1 -0.02 -0.02 -0.01 -0.01 -0.06 -0.04 -0.03 -0.01 0.03 15 1 0.05 -0.39 0.56 0.12 0.04 -0.14 -0.43 0.17 0.12 16 8 0.00 -0.01 0.03 0.06 -0.05 0.02 -0.00 0.01 0.02 17 6 -0.02 -0.01 0.00 0.04 0.01 0.00 0.01 -0.00 -0.01 18 6 0.01 0.00 -0.01 0.01 0.02 -0.05 0.04 0.00 -0.01 19 7 0.00 -0.00 -0.00 -0.00 -0.06 -0.05 -0.00 0.04 0.03 20 6 0.00 0.00 -0.00 0.00 0.01 -0.02 -0.00 -0.02 0.02 21 1 0.00 0.01 -0.00 0.00 0.04 -0.01 -0.01 -0.03 0.01 22 1 -0.00 0.00 0.00 -0.02 0.09 -0.02 -0.01 -0.07 0.04 23 1 0.00 -0.00 0.00 0.01 -0.04 0.08 -0.01 0.01 -0.03 24 1 0.00 0.03 -0.02 -0.12 0.10 0.04 0.06 0.04 -0.05 25 1 0.04 0.00 0.01 0.17 0.07 -0.01 0.02 -0.02 0.02 26 1 -0.02 -0.01 0.02 0.06 0.01 0.01 -0.01 -0.02 0.05 27 1 -0.04 0.02 -0.02 0.00 0.02 -0.03 -0.01 0.06 -0.03 28 1 -0.04 0.00 0.02 -0.50 0.23 0.17 0.02 -0.05 -0.04 25 26 27 A A A Frequencies -- 829.5686 868.6114 882.3159 Red. masses -- 1.5913 1.7518 1.5501 Frc consts -- 0.6452 0.7787 0.7110 IR Inten -- 41.2884 15.6175 24.5999 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.03 -0.01 -0.05 -0.04 -0.01 -0.03 0.04 2 6 -0.01 -0.04 0.07 -0.01 -0.01 0.01 0.00 -0.04 0.06 3 6 -0.03 0.02 0.02 0.02 -0.04 0.05 -0.00 0.09 -0.14 4 6 -0.01 0.02 -0.00 0.01 0.01 -0.03 0.00 -0.04 0.06 5 6 0.00 -0.06 0.06 0.00 -0.01 0.00 0.00 0.00 -0.01 6 6 -0.01 0.03 -0.13 -0.01 0.02 -0.01 -0.00 -0.01 0.01 7 6 -0.00 0.05 -0.09 0.01 0.03 0.01 0.00 0.01 -0.01 8 1 0.01 -0.34 0.49 0.01 0.00 0.04 0.01 -0.01 0.02 9 1 -0.00 -0.48 0.59 -0.04 -0.06 0.09 -0.01 0.01 -0.02 10 8 0.03 -0.01 -0.03 -0.01 0.01 0.00 -0.01 -0.01 -0.00 11 6 0.02 -0.01 -0.01 -0.00 -0.00 0.00 -0.01 0.02 0.01 12 8 0.00 0.04 0.03 0.00 -0.00 0.01 0.01 0.01 -0.01 13 1 0.03 -0.02 0.00 -0.00 -0.01 -0.01 0.00 0.01 0.01 14 1 -0.02 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 15 1 -0.07 0.04 -0.01 0.03 0.20 -0.30 0.03 -0.52 0.75 16 8 -0.01 0.02 -0.03 0.06 0.00 0.07 0.01 0.02 -0.01 17 6 0.02 0.01 0.00 0.03 -0.02 -0.08 0.03 0.00 -0.03 18 6 -0.00 -0.00 0.01 0.05 -0.01 -0.10 0.00 -0.01 -0.03 19 7 0.01 -0.01 -0.01 -0.11 0.06 0.02 -0.04 0.01 -0.00 20 6 0.00 0.00 -0.01 -0.03 -0.04 0.05 -0.01 -0.01 0.01 21 1 -0.00 0.01 -0.01 0.01 -0.18 0.13 0.00 -0.06 0.04 22 1 -0.00 0.01 -0.00 0.03 -0.02 -0.01 0.01 0.01 -0.02 23 1 -0.00 -0.00 0.00 0.04 0.02 -0.03 0.02 0.01 -0.01 24 1 -0.01 -0.03 0.03 -0.12 0.37 -0.17 -0.09 0.13 -0.02 25 1 -0.01 0.00 -0.01 0.20 -0.08 0.29 0.08 -0.04 0.13 26 1 0.03 0.01 -0.01 -0.06 -0.14 0.37 0.01 -0.05 0.16 27 1 0.04 -0.02 0.02 -0.04 0.46 -0.22 0.03 0.18 -0.07 28 1 -0.02 0.01 0.01 -0.00 -0.04 -0.06 0.01 -0.01 0.00 28 29 30 A A A Frequencies -- 906.4842 944.5516 948.0189 Red. masses -- 4.4794 1.9220 6.3869 Frc consts -- 2.1687 1.0103 3.3820 IR Inten -- 20.1552 22.5122 42.3386 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.19 0.16 -0.02 -0.03 0.09 -0.00 0.05 -0.05 2 6 0.12 -0.01 -0.01 0.01 0.00 -0.01 -0.02 -0.03 0.00 3 6 0.07 0.10 0.08 0.02 0.02 0.05 -0.04 0.04 0.03 4 6 0.02 0.06 0.04 0.01 0.02 -0.02 -0.04 0.00 -0.05 5 6 -0.03 0.07 0.04 -0.00 0.01 -0.00 0.03 -0.04 0.04 6 6 0.02 0.03 0.01 0.01 -0.05 0.09 0.00 0.07 -0.03 7 6 -0.13 -0.18 -0.12 -0.03 0.02 -0.12 0.03 -0.05 0.02 8 1 -0.16 -0.15 -0.10 0.02 -0.43 0.48 0.08 0.07 -0.27 9 1 0.41 0.09 0.08 0.11 0.35 -0.44 0.08 -0.15 0.32 10 8 0.11 -0.02 -0.01 -0.02 -0.04 -0.03 -0.14 -0.17 -0.17 11 6 -0.02 -0.04 -0.03 -0.03 0.07 0.05 -0.10 0.37 0.26 12 8 -0.11 -0.08 -0.05 0.03 -0.04 -0.02 0.23 -0.14 -0.05 13 1 -0.07 0.13 0.09 -0.04 0.09 0.06 -0.08 0.33 0.23 14 1 -0.05 0.07 0.04 -0.01 0.02 0.01 -0.00 0.03 0.02 15 1 0.01 0.12 0.04 0.04 0.13 -0.10 -0.14 0.03 0.00 16 8 0.12 -0.01 0.04 -0.07 0.02 -0.04 0.07 -0.01 0.03 17 6 -0.12 -0.07 -0.03 0.08 0.06 -0.05 -0.07 -0.07 0.06 18 6 -0.17 -0.01 -0.07 0.04 -0.04 0.04 -0.05 0.05 -0.05 19 7 0.00 -0.09 -0.04 -0.03 -0.01 -0.02 0.04 -0.00 0.01 20 6 0.00 0.03 -0.05 -0.01 0.00 -0.01 0.02 -0.00 0.00 21 1 0.01 0.08 -0.02 0.01 -0.05 0.04 -0.01 0.07 -0.06 22 1 0.01 0.17 -0.09 0.02 0.05 -0.04 -0.03 -0.05 0.05 23 1 0.02 -0.03 0.07 0.03 0.01 -0.01 -0.04 -0.02 0.02 24 1 -0.31 0.34 -0.13 -0.08 -0.13 0.21 0.05 0.16 -0.22 25 1 0.08 0.01 0.16 0.05 -0.05 0.08 -0.03 0.07 -0.08 26 1 -0.05 -0.12 0.18 0.04 0.05 0.01 -0.01 -0.05 0.01 27 1 -0.03 0.07 0.01 0.02 0.14 -0.10 0.01 -0.15 0.13 28 1 -0.01 0.20 0.09 -0.03 -0.05 0.12 -0.01 0.07 -0.09 31 32 33 A A A Frequencies -- 950.4590 968.8181 988.7682 Red. masses -- 2.1130 2.7873 2.8280 Frc consts -- 1.1246 1.5414 1.6290 IR Inten -- 29.1720 13.0605 5.3726 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 -0.00 0.06 -0.13 0.21 -0.15 -0.13 -0.00 2 6 -0.01 -0.02 0.02 -0.00 0.05 -0.09 -0.01 0.02 -0.02 3 6 -0.06 -0.06 -0.03 -0.05 -0.05 0.01 0.08 0.05 0.04 4 6 -0.03 -0.02 -0.02 -0.02 -0.01 -0.01 0.04 0.01 0.01 5 6 0.01 -0.01 -0.03 0.01 -0.01 -0.00 -0.01 0.01 0.01 6 6 -0.02 -0.05 0.06 -0.02 0.03 -0.03 0.02 0.00 -0.00 7 6 0.05 0.13 -0.03 0.04 0.00 0.10 -0.06 -0.07 -0.03 8 1 0.07 -0.23 0.49 0.00 0.32 -0.31 -0.04 -0.05 -0.10 9 1 -0.23 0.20 -0.38 -0.15 -0.16 0.18 0.22 0.03 0.04 10 8 -0.02 0.01 0.01 -0.02 -0.00 -0.01 0.02 0.01 0.01 11 6 0.03 -0.02 -0.00 0.02 0.01 0.01 -0.04 -0.01 -0.02 12 8 0.02 0.03 0.02 0.02 0.01 0.01 -0.02 -0.02 -0.01 13 1 0.04 -0.06 -0.04 0.02 -0.01 -0.01 -0.04 0.02 0.01 14 1 0.04 -0.03 -0.01 0.03 -0.01 -0.00 -0.05 0.02 0.01 15 1 -0.13 -0.05 -0.07 -0.14 0.05 -0.17 0.26 0.11 0.03 16 8 0.09 0.04 0.00 -0.04 0.08 -0.09 -0.08 0.04 -0.04 17 6 -0.08 -0.09 0.05 0.08 0.04 -0.07 0.15 -0.08 0.15 18 6 -0.13 0.05 -0.07 -0.13 -0.05 0.01 -0.03 0.11 -0.13 19 7 0.06 -0.02 0.01 0.04 -0.07 -0.00 0.02 0.04 0.01 20 6 0.03 0.02 -0.01 0.03 0.05 -0.05 0.03 -0.01 0.03 21 1 -0.03 0.15 -0.13 -0.02 0.16 -0.16 -0.05 0.11 -0.14 22 1 -0.05 -0.07 0.06 -0.04 -0.01 0.01 -0.09 -0.21 0.16 23 1 -0.07 -0.01 -0.00 -0.05 0.02 -0.04 -0.11 -0.02 -0.03 24 1 -0.05 0.29 -0.28 -0.33 0.08 0.14 0.06 0.24 -0.29 25 1 -0.05 0.05 -0.00 0.05 -0.07 0.24 0.03 0.15 -0.16 26 1 0.02 -0.11 0.12 0.08 -0.04 0.20 0.18 -0.10 0.17 27 1 0.11 -0.12 0.19 0.21 0.21 0.00 0.33 -0.18 0.30 28 1 0.14 0.01 -0.06 0.18 -0.14 0.26 -0.22 -0.15 0.06 34 35 36 A A A Frequencies -- 1052.2703 1058.0431 1071.7385 Red. masses -- 2.1334 5.3396 3.7038 Frc consts -- 1.3918 3.5218 2.5066 IR Inten -- 39.8709 181.8252 84.0630 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 0.14 0.03 0.06 -0.05 -0.13 -0.20 0.05 2 6 0.03 0.01 -0.03 0.03 0.02 0.02 -0.07 0.02 0.01 3 6 -0.01 -0.02 -0.00 0.02 -0.01 -0.02 0.04 0.04 0.03 4 6 -0.01 0.00 0.00 -0.06 -0.07 -0.05 -0.01 -0.04 -0.02 5 6 -0.01 0.01 0.00 -0.09 0.04 0.03 -0.01 -0.00 -0.00 6 6 -0.01 0.00 0.00 0.00 0.03 0.01 0.03 0.01 0.00 7 6 0.02 0.01 0.02 0.04 -0.02 -0.01 -0.04 -0.04 -0.02 8 1 -0.01 0.07 -0.01 0.04 -0.02 -0.01 0.02 -0.08 -0.09 9 1 -0.05 -0.01 0.01 0.30 0.08 0.06 0.27 0.05 0.04 10 8 -0.01 -0.01 -0.02 -0.15 -0.08 -0.13 -0.03 -0.01 -0.02 11 6 0.05 -0.00 0.02 0.41 -0.02 0.18 0.06 -0.01 0.03 12 8 -0.02 0.01 -0.00 -0.20 0.09 -0.01 -0.03 0.03 0.01 13 1 0.02 0.02 0.01 0.22 0.07 -0.02 0.05 -0.03 -0.04 14 1 0.06 0.01 0.02 0.55 0.05 0.15 0.09 0.00 0.02 15 1 -0.10 -0.01 -0.05 0.34 0.03 0.05 0.43 0.14 0.06 16 8 0.01 0.05 -0.06 -0.07 -0.05 0.03 0.20 0.12 -0.06 17 6 -0.06 -0.05 0.09 0.09 -0.00 0.01 -0.23 0.04 -0.06 18 6 0.14 0.04 -0.07 -0.06 0.02 -0.01 0.08 -0.06 0.06 19 7 -0.10 -0.01 -0.03 0.01 0.01 -0.01 0.02 -0.00 0.04 20 6 -0.11 -0.01 -0.03 0.02 -0.02 0.01 0.02 0.08 0.01 21 1 0.07 -0.34 0.36 -0.01 0.08 -0.04 -0.03 -0.05 -0.14 22 1 0.15 0.38 -0.31 -0.03 -0.02 0.05 -0.01 -0.30 0.11 23 1 0.21 0.03 0.05 -0.04 -0.06 0.06 -0.04 0.21 -0.29 24 1 0.19 0.05 -0.13 -0.07 0.03 -0.00 0.08 -0.08 0.07 25 1 0.12 0.12 -0.23 -0.04 0.01 0.03 0.04 -0.08 0.07 26 1 0.13 -0.02 -0.05 -0.05 -0.02 0.07 0.11 0.07 -0.15 27 1 0.02 -0.28 0.19 0.07 0.09 -0.02 -0.20 -0.12 -0.03 28 1 0.12 -0.03 0.13 0.01 0.01 0.03 -0.19 -0.06 -0.21 37 38 39 A A A Frequencies -- 1111.2748 1123.8645 1142.2160 Red. masses -- 2.1675 1.6409 1.5130 Frc consts -- 1.5771 1.2211 1.1630 IR Inten -- 26.8252 14.4568 10.1428 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.00 -0.04 -0.04 0.01 -0.02 0.00 0.01 2 6 -0.07 0.00 0.00 -0.01 0.01 0.01 0.01 -0.01 -0.01 3 6 -0.03 0.11 0.07 0.01 -0.04 -0.03 0.01 0.02 0.01 4 6 -0.08 -0.10 -0.06 0.03 0.04 0.02 0.02 0.03 0.02 5 6 0.11 -0.05 -0.05 -0.05 0.02 0.02 0.02 -0.02 -0.01 6 6 0.01 0.06 0.04 0.02 -0.04 -0.03 -0.01 0.01 0.01 7 6 -0.04 -0.07 -0.04 -0.01 0.03 0.02 0.01 -0.01 -0.01 8 1 0.20 -0.28 -0.22 -0.15 0.16 0.11 0.12 -0.10 -0.08 9 1 -0.10 0.03 0.04 0.21 0.00 -0.01 -0.22 -0.04 -0.01 10 8 -0.04 0.03 0.03 0.02 -0.01 -0.01 0.02 0.03 -0.04 11 6 -0.01 -0.00 -0.02 0.00 0.00 0.01 -0.07 -0.11 0.13 12 8 0.04 0.05 0.04 -0.01 -0.02 -0.01 0.01 0.04 -0.03 13 1 0.10 -0.28 -0.16 -0.04 0.11 0.07 -0.58 0.11 -0.39 14 1 -0.03 -0.09 -0.06 0.00 0.03 0.02 0.58 0.17 0.02 15 1 0.43 0.21 0.12 -0.07 -0.06 -0.04 -0.07 -0.00 0.01 16 8 -0.01 0.01 0.00 0.02 0.04 0.00 0.00 0.00 -0.00 17 6 0.01 -0.04 -0.03 -0.00 -0.07 -0.07 -0.00 -0.00 -0.00 18 6 -0.00 0.05 0.03 0.03 0.09 0.08 0.01 0.01 0.00 19 7 -0.00 -0.02 0.01 -0.02 -0.03 0.04 -0.00 -0.00 0.00 20 6 -0.01 -0.02 -0.05 0.02 -0.02 -0.08 0.01 -0.00 -0.01 21 1 0.03 0.09 0.08 0.02 0.26 -0.02 -0.00 0.03 -0.01 22 1 0.00 0.26 -0.12 -0.06 0.25 -0.06 -0.01 0.01 0.01 23 1 0.03 -0.14 0.20 -0.05 -0.22 0.28 -0.01 -0.02 0.02 24 1 0.18 -0.03 -0.11 0.39 -0.15 -0.13 0.02 -0.02 0.00 25 1 -0.20 -0.03 0.00 -0.39 -0.06 0.01 -0.02 -0.00 0.00 26 1 -0.13 -0.07 0.09 -0.22 -0.12 0.16 -0.00 -0.01 0.01 27 1 0.10 0.13 0.01 0.12 0.27 -0.05 -0.01 0.01 -0.01 28 1 0.18 -0.01 0.04 -0.09 -0.01 -0.05 -0.04 0.01 -0.00 40 41 42 A A A Frequencies -- 1149.5208 1163.0959 1183.8344 Red. masses -- 1.5157 1.5005 2.3489 Frc consts -- 1.1800 1.1960 1.9396 IR Inten -- 0.1628 8.2934 53.1614 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.00 -0.02 -0.02 -0.03 -0.00 -0.02 0.00 -0.07 2 6 -0.05 0.02 0.01 -0.00 -0.01 -0.01 -0.03 -0.01 0.01 3 6 -0.03 -0.02 -0.02 0.01 0.00 0.00 0.01 -0.00 -0.00 4 6 -0.05 -0.03 -0.02 0.00 0.00 0.00 0.01 0.02 0.01 5 6 0.05 -0.01 -0.01 -0.00 -0.00 -0.00 -0.03 0.01 0.01 6 6 0.09 -0.02 -0.02 0.00 0.00 0.00 -0.00 -0.01 -0.01 7 6 -0.10 0.04 0.03 -0.00 0.01 0.00 0.01 0.01 0.00 8 1 -0.46 0.34 0.27 -0.02 0.02 0.02 0.05 -0.04 -0.02 9 1 0.64 0.09 0.04 0.01 0.00 0.00 -0.04 -0.02 -0.01 10 8 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 11 6 -0.04 -0.03 0.03 0.00 0.00 -0.00 -0.00 -0.00 -0.00 12 8 0.04 0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 13 1 -0.14 -0.06 -0.17 0.01 0.00 0.01 -0.02 0.08 0.06 14 1 0.15 -0.01 -0.04 -0.01 -0.00 0.00 0.00 -0.01 -0.01 15 1 0.08 -0.00 -0.00 0.04 0.01 0.01 0.10 0.01 0.02 16 8 -0.01 -0.01 0.00 0.02 -0.01 -0.02 -0.03 -0.04 -0.00 17 6 0.01 0.02 0.01 -0.04 0.06 0.05 0.05 0.13 0.01 18 6 -0.02 -0.02 -0.01 0.01 -0.06 -0.04 -0.02 -0.09 0.00 19 7 0.01 0.00 -0.00 -0.02 0.10 0.02 0.01 -0.13 0.18 20 6 -0.02 0.00 0.01 0.05 -0.10 -0.06 -0.04 0.10 -0.10 21 1 0.00 -0.08 0.05 0.02 0.40 -0.05 0.04 -0.02 0.09 22 1 0.03 0.01 -0.03 -0.14 0.29 0.02 0.07 0.22 -0.20 23 1 0.04 0.04 -0.03 -0.11 -0.38 0.45 0.12 0.08 -0.03 24 1 -0.06 0.06 -0.02 -0.19 0.07 0.09 0.24 0.43 -0.54 25 1 0.06 0.01 0.01 0.13 -0.06 0.14 0.06 -0.14 0.24 26 1 0.02 0.02 -0.03 0.30 0.08 -0.07 0.22 0.17 -0.16 27 1 0.01 -0.05 0.03 -0.27 -0.19 -0.07 -0.01 -0.10 0.01 28 1 0.15 -0.02 0.02 0.09 -0.06 0.10 -0.02 -0.01 -0.05 43 44 45 A A A Frequencies -- 1200.2048 1218.5055 1225.5289 Red. masses -- 1.5555 1.2830 1.3142 Frc consts -- 1.3202 1.1224 1.1629 IR Inten -- 6.6082 12.8843 9.9207 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 -0.01 0.00 -0.01 -0.02 0.05 0.01 0.02 2 6 -0.13 0.01 0.01 -0.06 0.01 0.01 -0.05 0.01 -0.00 3 6 0.01 -0.02 -0.02 0.00 -0.01 -0.01 -0.00 -0.01 -0.01 4 6 0.00 0.05 0.03 0.02 0.03 0.02 0.00 0.02 0.01 5 6 -0.08 0.03 0.03 -0.07 0.02 0.01 -0.04 0.02 0.01 6 6 -0.00 -0.05 -0.03 -0.01 -0.02 -0.01 -0.00 -0.02 -0.01 7 6 0.02 0.02 0.01 0.02 0.01 0.01 0.01 0.01 0.01 8 1 0.15 -0.09 -0.08 0.10 -0.05 -0.04 0.06 -0.03 -0.03 9 1 -0.03 -0.05 -0.04 0.05 -0.00 -0.01 0.02 -0.01 -0.01 10 8 0.04 -0.02 0.01 0.03 -0.00 -0.04 0.02 -0.00 -0.02 11 6 -0.02 -0.02 -0.01 -0.01 0.02 0.01 -0.01 0.00 0.00 12 8 0.02 0.01 -0.02 0.00 -0.04 0.01 0.01 -0.02 0.00 13 1 -0.17 0.48 0.32 0.10 -0.40 -0.28 0.02 -0.12 -0.09 14 1 0.10 -0.27 -0.20 -0.15 0.56 0.39 -0.06 0.22 0.15 15 1 0.54 0.09 0.05 0.16 0.02 0.01 0.18 0.03 0.01 16 8 0.00 0.00 0.01 0.01 0.01 0.02 -0.01 -0.03 -0.03 17 6 -0.01 -0.01 -0.01 -0.01 0.00 -0.02 0.01 0.01 0.04 18 6 -0.02 -0.01 0.00 -0.02 -0.04 0.00 -0.01 0.07 0.02 19 7 0.03 0.03 -0.04 0.04 0.03 -0.01 -0.00 -0.03 -0.06 20 6 -0.02 -0.03 0.02 -0.02 -0.02 -0.00 0.00 0.00 0.04 21 1 0.00 -0.07 0.07 0.01 -0.04 0.08 -0.02 -0.05 -0.04 22 1 0.03 0.03 -0.04 0.03 0.08 -0.06 0.02 -0.11 0.04 23 1 0.05 -0.00 0.02 0.06 -0.02 0.05 -0.02 0.05 -0.09 24 1 -0.08 -0.01 0.05 -0.07 0.03 0.02 0.17 0.00 -0.12 25 1 0.04 0.02 -0.02 0.10 0.02 -0.02 -0.30 -0.10 0.14 26 1 -0.11 0.00 -0.03 -0.22 0.04 -0.11 0.50 -0.08 0.26 27 1 0.12 -0.01 0.08 0.24 -0.01 0.15 -0.47 -0.01 -0.29 28 1 0.26 -0.04 0.07 0.08 -0.05 0.07 0.11 0.04 -0.06 46 47 48 A A A Frequencies -- 1235.9317 1271.6230 1277.8011 Red. masses -- 2.0301 4.9971 1.6029 Frc consts -- 1.8271 4.7608 1.5420 IR Inten -- 13.1487 282.3532 31.3823 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 -0.01 0.00 0.01 0.01 -0.06 -0.03 -0.07 2 6 -0.03 -0.04 -0.02 -0.18 -0.12 -0.08 0.01 0.00 0.01 3 6 0.00 0.00 0.00 0.13 0.07 0.04 0.01 0.01 0.00 4 6 -0.02 0.02 0.02 0.11 0.21 0.14 0.01 -0.01 -0.01 5 6 -0.02 0.01 0.01 0.21 -0.08 -0.07 -0.00 -0.01 -0.00 6 6 0.01 -0.01 -0.00 0.21 -0.04 -0.04 -0.01 0.00 0.00 7 6 0.01 0.02 0.01 -0.17 0.07 0.06 0.00 -0.00 -0.00 8 1 -0.04 0.05 0.05 -0.16 0.05 0.03 0.02 -0.02 -0.01 9 1 -0.06 -0.02 -0.01 -0.61 -0.23 -0.13 0.04 0.02 0.01 10 8 0.02 -0.00 -0.01 -0.14 -0.01 -0.01 -0.00 0.00 0.00 11 6 -0.00 0.00 0.00 0.09 0.02 0.01 0.00 -0.00 -0.00 12 8 0.01 -0.01 0.00 -0.13 -0.07 -0.04 -0.00 0.00 0.00 13 1 0.02 -0.05 -0.03 0.11 -0.02 0.02 -0.00 0.01 0.01 14 1 -0.03 0.11 0.07 -0.09 0.03 0.08 0.00 -0.01 -0.01 15 1 0.27 0.05 0.04 -0.23 -0.00 0.02 -0.07 -0.01 0.00 16 8 -0.01 -0.00 -0.02 0.01 -0.01 -0.00 0.02 0.01 -0.01 17 6 0.01 -0.07 0.02 -0.00 -0.00 -0.01 0.02 -0.04 -0.02 18 6 0.07 0.03 -0.07 -0.02 0.00 0.01 -0.08 0.03 0.02 19 7 -0.13 -0.10 0.14 0.04 -0.00 -0.03 0.13 0.01 0.07 20 6 0.07 0.08 -0.05 -0.02 -0.00 0.01 -0.08 0.00 -0.03 21 1 -0.01 0.18 -0.22 0.00 -0.06 0.04 0.03 -0.13 0.23 22 1 -0.10 -0.08 0.13 0.02 -0.00 -0.02 0.10 0.17 -0.20 23 1 -0.15 0.03 -0.07 0.03 0.01 -0.00 0.23 0.04 0.05 24 1 -0.23 -0.19 0.33 0.02 0.01 -0.02 -0.19 -0.13 0.22 25 1 0.28 0.25 -0.36 -0.04 -0.02 0.02 0.16 0.28 -0.36 26 1 -0.06 -0.08 0.05 -0.00 -0.01 0.02 0.22 -0.13 0.26 27 1 -0.14 0.07 -0.12 0.00 0.01 -0.00 -0.31 0.13 -0.27 28 1 0.34 0.10 -0.11 0.30 0.02 0.01 -0.07 -0.15 0.23 49 50 51 A A A Frequencies -- 1297.9782 1325.3509 1360.6009 Red. masses -- 1.5450 1.2132 3.8392 Frc consts -- 1.5336 1.2556 4.1875 IR Inten -- 46.4612 4.2936 111.9714 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 0.02 0.00 0.03 -0.05 0.18 -0.05 -0.05 2 6 0.08 -0.09 -0.06 0.00 -0.01 0.01 -0.03 0.22 0.16 3 6 -0.03 -0.02 -0.01 -0.00 0.00 -0.00 -0.10 -0.08 -0.05 4 6 -0.09 0.02 0.01 -0.00 0.00 0.00 0.07 0.02 0.01 5 6 0.03 0.07 0.05 0.00 0.00 0.00 0.17 0.16 0.11 6 6 0.01 0.02 0.01 0.00 0.00 -0.00 0.03 -0.09 -0.06 7 6 0.04 -0.03 -0.03 0.00 -0.00 -0.00 -0.04 -0.12 -0.08 8 1 -0.40 0.35 0.28 -0.01 0.01 0.01 -0.13 -0.06 -0.03 9 1 -0.48 -0.08 -0.04 -0.01 -0.00 -0.00 -0.38 -0.19 -0.12 10 8 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.05 -0.01 -0.01 11 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 12 8 0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.03 -0.04 -0.02 13 1 0.02 -0.08 -0.05 0.00 -0.00 -0.00 -0.06 -0.04 -0.10 14 1 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.05 0.00 0.03 15 1 0.55 0.10 0.05 0.00 -0.01 0.01 0.10 -0.04 -0.03 16 8 0.01 -0.00 0.01 0.03 0.04 -0.00 -0.02 0.02 -0.01 17 6 0.00 0.01 -0.01 0.00 -0.01 0.02 -0.03 -0.00 -0.01 18 6 -0.01 0.00 0.01 0.00 -0.02 0.04 0.01 0.00 -0.03 19 7 0.03 0.01 -0.02 -0.06 -0.03 -0.04 -0.04 0.01 0.06 20 6 -0.02 -0.01 0.00 0.03 0.01 0.02 0.01 0.00 -0.01 21 1 0.00 -0.04 0.05 -0.01 -0.01 -0.10 -0.00 0.07 -0.02 22 1 0.02 0.01 -0.03 -0.03 -0.09 0.09 -0.02 0.05 0.01 23 1 0.04 0.00 0.01 -0.10 -0.01 -0.03 -0.02 0.01 -0.03 24 1 0.04 0.01 -0.03 0.16 0.11 -0.19 -0.12 -0.05 0.12 25 1 -0.03 -0.02 0.03 0.04 0.04 -0.09 0.02 0.02 -0.03 26 1 -0.00 0.00 0.00 -0.15 0.04 -0.12 0.10 -0.04 0.10 27 1 0.01 0.01 -0.00 -0.16 0.04 -0.11 0.03 -0.06 0.05 28 1 -0.11 0.01 0.02 0.02 -0.37 0.80 -0.64 -0.13 0.01 52 53 54 A A A Frequencies -- 1373.4875 1386.0162 1415.5393 Red. masses -- 1.4649 1.3606 1.9534 Frc consts -- 1.6282 1.5400 2.3062 IR Inten -- 10.8805 5.3474 5.9013 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.06 0.00 0.03 -0.03 -0.12 -0.00 -0.00 2 6 0.00 -0.02 -0.00 0.00 -0.02 -0.01 -0.03 0.07 0.04 3 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.06 0.03 0.02 4 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.14 -0.05 -0.04 5 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.07 0.06 0.03 6 6 0.00 0.01 0.00 0.00 0.01 0.00 -0.08 -0.01 -0.00 7 6 0.00 0.01 0.01 0.00 0.01 0.00 0.08 -0.08 -0.06 8 1 0.01 0.00 0.00 0.00 0.01 0.01 -0.20 0.16 0.13 9 1 0.02 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 11 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 -0.00 13 1 0.00 0.00 0.01 0.01 -0.00 0.01 -0.07 0.06 -0.02 14 1 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.05 0.00 0.03 15 1 0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.11 0.03 0.02 16 8 0.00 0.01 0.00 -0.02 -0.03 0.03 0.01 -0.02 0.01 17 6 -0.04 0.01 0.01 -0.08 0.05 -0.11 -0.00 0.01 -0.01 18 6 0.05 0.09 -0.12 0.02 -0.01 0.05 0.00 0.01 0.01 19 7 0.03 -0.05 0.04 -0.03 0.00 -0.01 0.01 -0.01 -0.03 20 6 -0.02 0.03 -0.02 0.02 0.00 0.00 -0.00 0.02 -0.01 21 1 0.03 -0.12 0.10 0.00 0.01 -0.04 0.03 -0.13 0.07 22 1 0.01 -0.10 -0.01 -0.04 -0.02 0.06 -0.02 -0.14 0.04 23 1 0.06 -0.02 0.08 -0.07 -0.02 -0.00 -0.00 -0.06 0.13 24 1 -0.21 -0.28 0.34 0.09 -0.03 -0.00 0.06 -0.02 -0.03 25 1 -0.30 -0.33 0.54 0.12 0.11 -0.18 0.01 -0.02 0.05 26 1 0.04 -0.01 0.03 0.56 -0.15 0.46 0.04 0.00 0.01 27 1 0.12 -0.12 0.15 0.45 -0.12 0.30 0.05 0.01 0.02 28 1 -0.03 -0.15 0.32 -0.01 -0.07 0.17 0.85 0.06 0.00 55 56 57 A A A Frequencies -- 1425.0109 1456.4604 1479.2168 Red. masses -- 1.3195 1.2384 2.5627 Frc consts -- 1.5787 1.5478 3.3037 IR Inten -- 2.5126 3.6801 135.2068 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 -0.01 0.01 -0.01 0.11 0.01 0.02 2 6 0.00 -0.01 -0.01 -0.02 -0.01 -0.01 -0.13 -0.10 -0.06 3 6 -0.04 0.02 0.01 -0.01 0.02 0.01 -0.07 0.06 0.04 4 6 0.01 -0.04 -0.03 0.05 -0.00 -0.00 0.18 0.03 0.01 5 6 0.02 -0.03 -0.03 0.01 -0.00 -0.00 0.00 -0.08 -0.06 6 6 0.02 0.03 0.02 -0.03 0.00 0.00 -0.12 0.03 0.03 7 6 0.00 -0.01 -0.01 0.03 -0.01 -0.01 0.15 -0.02 -0.02 8 1 -0.07 0.05 0.04 -0.06 0.07 0.05 -0.18 0.28 0.21 9 1 -0.03 0.02 0.01 0.04 0.02 0.01 0.26 0.12 0.08 10 8 -0.06 0.01 -0.00 -0.00 0.00 0.00 -0.01 0.02 0.02 11 6 0.02 -0.09 -0.06 0.00 0.00 0.00 0.01 0.02 0.02 12 8 0.05 0.02 0.02 -0.01 -0.00 -0.00 -0.04 -0.01 -0.01 13 1 -0.16 0.54 0.37 -0.01 -0.02 -0.03 -0.04 -0.05 -0.12 14 1 -0.16 0.56 0.39 -0.01 -0.04 -0.02 -0.05 -0.16 -0.07 15 1 0.02 0.03 0.02 -0.00 0.02 0.02 0.13 0.12 0.08 16 8 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 17 6 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 18 6 0.00 -0.00 -0.00 0.00 0.02 -0.02 0.00 -0.01 0.01 19 7 -0.00 0.00 0.00 0.00 -0.02 0.01 -0.00 0.01 0.00 20 6 0.00 -0.00 0.00 -0.01 -0.08 0.08 0.01 0.01 -0.03 21 1 -0.01 0.02 -0.01 -0.21 0.40 -0.37 0.11 -0.05 0.24 22 1 0.00 0.02 -0.01 0.26 0.44 -0.25 -0.21 -0.04 0.17 23 1 0.00 0.01 -0.02 0.10 0.23 -0.44 -0.04 -0.01 -0.00 24 1 -0.01 0.00 0.00 0.04 -0.10 0.03 -0.09 0.10 0.02 25 1 -0.00 0.00 -0.01 0.04 -0.03 0.11 -0.09 0.00 -0.10 26 1 -0.01 -0.00 0.00 0.01 -0.00 0.01 -0.04 -0.01 0.02 27 1 -0.01 -0.01 -0.00 0.02 -0.02 0.03 -0.04 -0.03 -0.02 28 1 -0.12 -0.01 0.00 0.04 -0.03 0.06 -0.58 -0.03 -0.01 58 59 60 A A A Frequencies -- 1493.5857 1501.7414 1513.8132 Red. masses -- 1.0616 1.0521 1.0980 Frc consts -- 1.3953 1.3980 1.4825 IR Inten -- 15.5369 4.8416 12.7814 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.00 0.01 0.01 0.00 0.02 -0.00 0.01 2 6 0.01 0.01 0.01 0.00 0.00 0.00 -0.00 -0.01 -0.00 3 6 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 4 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 5 6 -0.00 0.01 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.01 6 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 7 6 -0.01 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 0.00 8 1 0.01 -0.02 -0.02 0.00 -0.01 -0.00 0.01 0.00 0.00 9 1 -0.02 -0.01 -0.01 -0.00 -0.00 -0.00 0.03 0.01 0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 13 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 14 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 15 1 -0.02 -0.01 -0.01 -0.01 -0.00 -0.00 0.03 0.01 0.00 16 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 17 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 0.02 -0.01 18 6 -0.02 0.01 -0.01 0.02 -0.01 0.01 -0.07 0.02 -0.02 19 7 0.01 -0.01 -0.01 -0.03 -0.01 -0.01 -0.02 0.01 -0.00 20 6 0.02 -0.04 -0.02 -0.04 -0.02 -0.02 -0.01 0.02 -0.01 21 1 0.19 0.14 0.48 0.02 0.56 0.19 -0.03 -0.02 -0.08 22 1 -0.48 0.27 0.33 0.00 -0.43 0.05 0.10 -0.17 -0.06 23 1 -0.07 0.17 -0.42 0.66 0.13 0.06 0.07 -0.06 0.18 24 1 0.11 -0.16 -0.04 -0.01 0.06 -0.01 0.35 -0.44 -0.14 25 1 0.15 0.01 0.13 -0.03 -0.01 -0.05 0.52 0.11 0.31 26 1 -0.03 -0.00 0.02 0.02 0.01 -0.02 -0.21 -0.04 0.21 27 1 -0.02 -0.04 -0.00 0.02 0.02 0.01 -0.11 -0.28 -0.03 28 1 0.08 -0.00 0.01 0.02 -0.01 0.03 -0.08 0.02 -0.03 61 62 63 A A A Frequencies -- 1525.7648 1529.1698 1540.7488 Red. masses -- 2.2137 1.1672 1.2455 Frc consts -- 3.0364 1.6080 1.7420 IR Inten -- 117.1508 7.9766 18.5885 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.00 0.03 0.00 -0.00 -0.01 0.00 0.00 2 6 0.13 -0.01 -0.01 -0.04 -0.00 -0.00 0.03 0.00 0.00 3 6 -0.11 -0.05 -0.03 0.02 0.01 0.01 -0.04 -0.02 -0.01 4 6 -0.01 0.11 0.08 0.01 -0.02 -0.01 0.02 0.05 0.03 5 6 0.14 -0.04 -0.04 -0.03 0.00 0.00 0.06 -0.02 -0.02 6 6 -0.12 -0.05 -0.03 0.02 0.01 0.01 -0.05 -0.01 -0.01 7 6 -0.03 0.06 0.05 0.01 -0.02 -0.01 0.00 0.01 0.01 8 1 0.28 -0.19 -0.15 -0.07 0.05 0.04 0.06 -0.04 -0.03 9 1 0.38 0.04 0.02 -0.08 -0.00 -0.00 0.12 0.02 0.01 10 8 -0.03 0.01 0.01 0.01 -0.00 -0.00 -0.02 -0.00 -0.00 11 6 0.05 -0.00 0.01 -0.01 0.00 -0.00 -0.08 -0.01 -0.02 12 8 -0.01 -0.03 -0.01 0.00 0.01 0.00 -0.02 -0.00 -0.01 13 1 -0.22 0.14 -0.24 0.06 -0.04 0.06 0.42 -0.22 0.49 14 1 -0.34 -0.10 0.10 0.09 0.03 -0.03 0.62 0.27 -0.12 15 1 0.38 0.05 0.02 -0.07 -0.00 -0.00 0.12 0.02 0.01 16 8 -0.00 -0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 17 6 -0.02 -0.02 0.02 -0.04 -0.06 0.04 0.00 0.00 -0.00 18 6 -0.01 0.00 -0.00 -0.04 0.01 -0.01 0.00 -0.00 0.00 19 7 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 20 6 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 21 1 -0.00 -0.00 -0.00 -0.00 -0.03 -0.01 -0.00 0.00 0.00 22 1 0.00 -0.01 -0.00 0.02 -0.05 -0.01 -0.00 0.00 0.00 23 1 -0.00 -0.00 0.00 -0.00 -0.02 0.05 -0.00 0.00 -0.00 24 1 0.06 -0.07 -0.02 0.15 -0.23 -0.05 -0.00 0.01 0.00 25 1 0.07 0.01 0.05 0.24 0.05 0.15 -0.01 -0.00 -0.00 26 1 0.21 0.04 -0.21 0.42 0.09 -0.45 -0.01 -0.00 0.01 27 1 0.09 0.29 0.03 0.16 0.60 0.04 -0.00 -0.01 0.00 28 1 0.04 0.01 0.02 -0.08 -0.00 0.00 0.01 0.00 0.00 64 65 66 A A A Frequencies -- 1641.3112 1662.2847 2862.6214 Red. masses -- 6.8850 7.8560 1.0808 Frc consts -- 10.9278 12.7898 5.2182 IR Inten -- 6.9540 3.1976 69.2888 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.01 0.01 0.03 0.02 0.01 -0.07 -0.03 2 6 -0.17 -0.11 -0.07 0.08 -0.24 -0.17 -0.00 -0.00 -0.00 3 6 0.35 0.06 0.03 -0.17 0.12 0.09 -0.00 0.00 0.00 4 6 -0.28 -0.03 -0.01 0.28 -0.27 -0.19 0.00 0.00 -0.00 5 6 0.27 0.22 0.14 0.02 0.30 0.21 -0.00 0.00 0.00 6 6 -0.32 -0.13 -0.08 0.05 -0.14 -0.10 -0.00 -0.00 -0.00 7 6 0.12 0.03 0.01 -0.20 0.24 0.17 -0.00 0.00 0.00 8 1 0.07 0.08 0.06 0.36 -0.24 -0.19 0.00 0.00 0.00 9 1 0.41 -0.00 -0.01 0.00 -0.17 -0.12 0.00 0.00 0.00 10 8 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 0.00 0.00 0.00 11 6 0.00 -0.05 -0.03 -0.05 -0.00 0.00 0.00 -0.00 0.00 12 8 0.01 0.00 0.00 -0.02 0.02 0.01 0.00 0.00 0.00 13 1 -0.03 0.09 0.07 -0.01 -0.05 0.03 -0.00 -0.00 0.00 14 1 -0.03 0.17 0.11 0.08 0.01 -0.04 -0.00 0.00 -0.00 15 1 -0.44 -0.11 -0.06 0.07 0.18 0.12 0.01 -0.01 -0.00 16 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 18 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 19 7 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 20 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 21 1 -0.00 -0.01 -0.00 0.01 -0.01 0.01 -0.02 -0.00 0.01 22 1 0.01 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.01 0.01 23 1 -0.00 -0.00 0.01 -0.00 -0.01 0.02 0.01 -0.05 -0.04 24 1 0.00 -0.01 -0.00 0.01 -0.01 -0.01 0.01 0.01 0.01 25 1 0.01 0.00 0.00 0.01 0.01 0.00 0.02 -0.07 -0.03 26 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 27 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 28 1 -0.14 -0.00 0.00 -0.22 0.00 0.02 -0.05 0.90 0.42 67 68 69 A A A Frequencies -- 2914.2928 2925.1089 2999.8625 Red. masses -- 1.0719 1.0629 1.0678 Frc consts -- 5.3637 5.3582 5.6615 IR Inten -- 48.5174 143.7127 122.7832 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -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 0.00 0.00 0.00 0.00 4 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 5 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 7 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 8 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 9 1 -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 -0.04 0.03 -0.06 12 8 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 0.17 0.14 -0.13 14 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.31 -0.46 0.79 15 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 18 6 0.03 -0.06 -0.02 0.01 -0.02 -0.01 0.00 -0.00 -0.00 19 7 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 20 6 -0.01 0.02 0.01 0.01 -0.06 -0.02 -0.00 -0.00 -0.00 21 1 -0.05 0.01 0.02 0.12 -0.01 -0.06 0.00 -0.00 -0.00 22 1 0.04 0.02 0.05 -0.07 -0.03 -0.11 0.00 0.00 0.00 23 1 0.09 -0.30 -0.17 -0.21 0.79 0.40 -0.00 0.00 0.00 24 1 -0.05 -0.06 -0.07 -0.01 -0.02 -0.02 0.00 0.00 0.00 25 1 -0.33 0.79 0.33 -0.13 0.30 0.13 -0.00 0.00 0.00 26 1 -0.00 -0.04 -0.01 -0.00 -0.02 -0.01 0.00 0.01 0.00 27 1 0.03 -0.01 -0.03 0.01 -0.00 -0.02 0.00 -0.00 -0.00 28 1 0.00 0.04 0.02 0.00 0.08 0.05 -0.00 0.00 0.00 70 71 72 A A A Frequencies -- 3026.3486 3064.3832 3065.6429 Red. masses -- 1.0605 1.0757 1.0897 Frc consts -- 5.7225 5.9517 6.0340 IR Inten -- 64.7126 38.9306 32.4401 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 2 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 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 6 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 7 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 1 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 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 14 1 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 15 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.02 -0.06 0.01 0.01 -0.01 -0.03 0.03 -0.03 -0.05 18 6 0.01 0.00 0.01 0.02 0.01 0.02 0.03 0.02 0.03 19 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 20 6 -0.00 -0.00 0.00 0.01 -0.02 -0.06 -0.00 0.01 0.03 21 1 0.00 0.00 -0.00 -0.51 -0.04 0.18 0.27 0.02 -0.10 22 1 0.00 -0.00 -0.00 0.43 0.10 0.51 -0.23 -0.05 -0.28 23 1 0.00 0.00 0.00 -0.04 0.13 0.06 0.02 -0.06 -0.03 24 1 -0.08 -0.05 -0.08 -0.20 -0.12 -0.21 -0.34 -0.21 -0.36 25 1 -0.00 0.01 0.00 0.01 -0.01 -0.00 0.00 0.01 0.01 26 1 0.04 0.82 0.26 0.01 0.12 0.03 0.02 0.25 0.07 27 1 0.27 -0.09 -0.38 -0.18 0.05 0.26 -0.36 0.09 0.52 28 1 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 73 74 75 A A A Frequencies -- 3074.1902 3105.3922 3109.6936 Red. masses -- 1.0987 1.1035 1.1024 Frc consts -- 6.1180 6.2696 6.2809 IR Inten -- 38.5465 19.6767 32.8279 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 2 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 0.00 -0.00 -0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 5 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 7 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 9 1 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 -0.05 -0.05 0.05 12 8 -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 0.01 0.00 -0.00 0.69 0.51 -0.45 14 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.08 0.11 -0.18 15 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 17 6 0.02 -0.04 -0.04 -0.00 0.00 0.00 0.00 0.00 -0.00 18 6 -0.04 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 19 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 20 6 -0.00 -0.00 -0.00 -0.09 -0.01 -0.01 0.00 0.00 0.00 21 1 -0.02 -0.00 0.01 0.72 0.04 -0.29 -0.01 -0.00 0.00 22 1 0.02 0.00 0.03 0.38 0.10 0.48 -0.00 -0.00 -0.00 23 1 0.00 0.00 -0.00 -0.02 -0.02 -0.01 0.00 0.00 0.00 24 1 0.49 0.29 0.51 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 25 1 -0.05 0.09 0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 1 0.02 0.37 0.10 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 27 1 -0.28 0.07 0.40 0.00 -0.00 -0.00 -0.00 0.00 0.00 28 1 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 76 77 78 A A A Frequencies -- 3184.7755 3189.1012 3201.8526 Red. masses -- 1.0911 1.0882 1.0939 Frc consts -- 6.5205 6.5208 6.6076 IR Inten -- 2.9429 2.1530 3.1585 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 2 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 6 0.02 -0.07 -0.05 -0.00 0.01 0.01 0.00 0.00 0.00 4 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 -0.01 0.01 -0.05 -0.04 0.01 -0.05 -0.03 7 6 0.00 0.00 0.00 0.04 0.03 0.02 -0.05 -0.04 -0.02 8 1 -0.06 -0.05 -0.03 -0.49 -0.38 -0.24 0.54 0.42 0.27 9 1 -0.03 0.09 0.07 -0.16 0.58 0.41 -0.15 0.53 0.38 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 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 14 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 15 1 -0.22 0.79 0.55 0.03 -0.11 -0.08 0.00 -0.01 -0.01 16 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 17 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 18 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 19 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -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 0.00 0.00 0.00 -0.00 -0.00 -0.00 25 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 27 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 28 1 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 7 and mass 14.00307 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Molecular mass: 207.08954 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1073.369980 5968.693551 5993.226952 X 0.999973 -0.001390 0.007185 Y 0.004269 0.908231 -0.418447 Z -0.005944 0.418467 0.908213 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08069 0.01451 0.01445 Rotational constants (GHZ): 1.68138 0.30237 0.30113 Zero-point vibrational energy 599734.9 (Joules/Mol) 143.34008 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 33.14 87.00 117.26 170.27 230.39 (Kelvin) 247.47 289.25 343.25 348.06 373.53 484.64 504.91 595.17 625.31 645.12 831.48 855.55 924.37 968.51 993.51 1055.46 1082.66 1171.98 1184.25 1193.56 1249.74 1269.46 1304.23 1359.00 1363.99 1367.50 1393.91 1422.62 1513.98 1522.29 1541.99 1598.88 1616.99 1643.39 1653.90 1673.44 1703.27 1726.83 1753.16 1763.26 1778.23 1829.58 1838.47 1867.50 1906.88 1957.60 1976.14 1994.17 2036.65 2050.27 2095.52 2128.26 2148.94 2160.67 2178.04 2195.24 2200.13 2216.79 2361.48 2391.66 4118.67 4193.02 4208.58 4316.13 4354.24 4408.96 4410.78 4423.07 4467.97 4474.16 4582.18 4588.41 4606.75 Zero-point correction= 0.228427 (Hartree/Particle) Thermal correction to Energy= 0.241189 Thermal correction to Enthalpy= 0.242134 Thermal correction to Gibbs Free Energy= 0.187946 Sum of electronic and zero-point Energies= -707.354993 Sum of electronic and thermal Energies= -707.342230 Sum of electronic and thermal Enthalpies= -707.341286 Sum of electronic and thermal Free Energies= -707.395474 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 151.349 48.926 114.048 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.888 Rotational 0.889 2.981 32.018 Vibrational 149.571 42.964 40.142 Vibration 1 0.593 1.985 6.354 Vibration 2 0.597 1.973 4.442 Vibration 3 0.600 1.962 3.854 Vibration 4 0.609 1.934 3.127 Vibration 5 0.622 1.891 2.548 Vibration 6 0.626 1.877 2.414 Vibration 7 0.638 1.838 2.124 Vibration 8 0.657 1.782 1.814 Vibration 9 0.658 1.776 1.789 Vibration 10 0.668 1.746 1.664 Vibration 11 0.718 1.602 1.227 Vibration 12 0.728 1.573 1.162 Vibration 13 0.777 1.441 0.914 Vibration 14 0.795 1.395 0.844 Vibration 15 0.807 1.364 0.801 Vibration 16 0.934 1.079 0.489 Vibration 17 0.952 1.043 0.459 Q Log10(Q) Ln(Q) Total Bot 0.355670D-86 -86.448952 -199.056069 Total V=0 0.416928D+19 18.620061 42.874276 Vib (Bot) 0.136888-100 -100.863634 -232.247100 Vib (Bot) 1 0.899269D+01 0.953890 2.196412 Vib (Bot) 2 0.341490D+01 0.533378 1.228149 Vib (Bot) 3 0.252639D+01 0.402501 0.926793 Vib (Bot) 4 0.172747D+01 0.237409 0.546656 Vib (Bot) 5 0.126245D+01 0.101215 0.233057 Vib (Bot) 6 0.117089D+01 0.068515 0.157761 Vib (Bot) 7 0.991434D+00 -0.003736 -0.008603 Vib (Bot) 8 0.822434D+00 -0.084899 -0.195487 Vib (Bot) 9 0.809837D+00 -0.091603 -0.210923 Vib (Bot) 10 0.748284D+00 -0.125933 -0.289972 Vib (Bot) 11 0.552347D+00 -0.257788 -0.593578 Vib (Bot) 12 0.525427D+00 -0.279488 -0.643545 Vib (Bot) 13 0.426520D+00 -0.370060 -0.852095 Vib (Bot) 14 0.399460D+00 -0.398527 -0.917642 Vib (Bot) 15 0.382960D+00 -0.416847 -0.959826 Vib (Bot) 16 0.264230D+00 -0.578018 -1.330936 Vib (Bot) 17 0.252496D+00 -0.597746 -1.376362 Vib (V=0) 0.160465D+05 4.205380 9.683245 Vib (V=0) 1 0.950658D+01 0.978024 2.251984 Vib (V=0) 2 0.395131D+01 0.596741 1.374048 Vib (V=0) 3 0.307540D+01 0.487901 1.123434 Vib (V=0) 4 0.229837D+01 0.361420 0.832201 Vib (V=0) 5 0.185786D+01 0.269013 0.619426 Vib (V=0) 6 0.177318D+01 0.248752 0.572772 Vib (V=0) 7 0.161038D+01 0.206928 0.476469 Vib (V=0) 8 0.146250D+01 0.165094 0.380144 Vib (V=0) 9 0.145175D+01 0.161893 0.372772 Vib (V=0) 10 0.139996D+01 0.146116 0.336444 Vib (V=0) 11 0.124504D+01 0.095184 0.219169 Vib (V=0) 12 0.122531D+01 0.088246 0.203193 Vib (V=0) 13 0.115721D+01 0.063411 0.146008 Vib (V=0) 14 0.113998D+01 0.056895 0.131007 Vib (V=0) 15 0.112981D+01 0.053005 0.122048 Vib (V=0) 16 0.106552D+01 0.027563 0.063467 Vib (V=0) 17 0.106014D+01 0.025362 0.058399 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.117136D+09 8.068691 18.578848 Rotational 0.221815D+07 6.345990 14.612183 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002103 0.000019556 0.000003904 2 6 -0.000000131 -0.000000595 -0.000005558 3 6 -0.000001662 -0.000000260 -0.000011887 4 6 -0.000001267 -0.000001359 0.000005149 5 6 0.000000795 0.000001932 -0.000006775 6 6 -0.000002675 -0.000002004 -0.000003552 7 6 -0.000000024 -0.000002262 0.000006910 8 1 0.000001384 0.000001325 -0.000003032 9 1 0.000001122 -0.000000140 0.000001556 10 8 -0.000002235 -0.000001746 0.000004692 11 6 -0.000000243 0.000003940 0.000003407 12 8 0.000001876 0.000002267 -0.000003685 13 1 -0.000000117 -0.000000303 -0.000001509 14 1 0.000000274 -0.000000231 -0.000000926 15 1 0.000002350 0.000001450 0.000005518 16 8 -0.000000461 0.000010163 0.000009112 17 6 -0.000003104 -0.000013042 -0.000013691 18 6 0.000004271 0.000006189 0.000003608 19 7 -0.000006059 -0.000017288 -0.000005900 20 6 0.000005558 -0.000008750 -0.000002547 21 1 0.000000589 0.000001448 -0.000000021 22 1 0.000000102 0.000000979 -0.000000167 23 1 -0.000001036 0.000001903 0.000000984 24 1 0.000000761 -0.000001097 0.000003948 25 1 0.000002204 -0.000002873 0.000001870 26 1 0.000000624 0.000002198 0.000003804 27 1 -0.000000311 0.000001929 0.000003945 28 1 -0.000004687 -0.000003329 0.000000843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019556 RMS 0.000004995 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014211 RMS 0.000002671 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 --- 0.00091 0.00168 0.00240 0.00397 0.00735 Eigenvalues --- 0.01537 0.01605 0.01609 0.01657 0.01792 Eigenvalues --- 0.01891 0.02158 0.02429 0.02726 0.03036 Eigenvalues --- 0.03431 0.04388 0.04686 0.05226 0.05926 Eigenvalues --- 0.06138 0.06171 0.06657 0.07169 0.07966 Eigenvalues --- 0.08540 0.09005 0.09590 0.09684 0.10117 Eigenvalues --- 0.10638 0.10711 0.10992 0.11517 0.11968 Eigenvalues --- 0.11990 0.12874 0.14310 0.16882 0.16975 Eigenvalues --- 0.17323 0.18888 0.19166 0.19519 0.21208 Eigenvalues --- 0.21506 0.23013 0.23461 0.23877 0.25742 Eigenvalues --- 0.26405 0.28308 0.28478 0.29181 0.29755 Eigenvalues --- 0.29917 0.30251 0.30891 0.32369 0.32409 Eigenvalues --- 0.32603 0.33361 0.33550 0.33712 0.33947 Eigenvalues --- 0.34613 0.35401 0.35943 0.36012 0.36427 Eigenvalues --- 0.36571 0.37152 0.38980 0.40854 0.42386 Eigenvalues --- 0.45369 0.47126 0.50961 Angle between quadratic step and forces= 72.84 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010350 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85383 -0.00001 0.00000 -0.00003 -0.00003 2.85381 R2 2.70171 0.00000 0.00000 -0.00000 -0.00000 2.70171 R3 2.75985 0.00001 0.00000 0.00008 0.00008 2.75993 R4 2.09421 -0.00001 0.00000 -0.00003 -0.00003 2.09418 R5 2.65282 -0.00000 0.00000 -0.00001 -0.00001 2.65281 R6 2.63267 0.00000 0.00000 0.00001 0.00001 2.63268 R7 2.59952 0.00000 0.00000 0.00001 0.00001 2.59953 R8 2.04658 -0.00000 0.00000 0.00000 0.00000 2.04658 R9 2.61756 -0.00000 0.00000 -0.00001 -0.00001 2.61755 R10 2.60224 -0.00000 0.00000 -0.00001 -0.00001 2.60224 R11 2.60299 0.00000 0.00000 0.00000 0.00000 2.60300 R12 2.59892 0.00000 0.00000 0.00001 0.00001 2.59893 R13 2.64414 -0.00000 0.00000 -0.00001 -0.00001 2.64413 R14 2.04491 0.00000 0.00000 -0.00000 -0.00000 2.04491 R15 2.04449 0.00000 0.00000 -0.00000 -0.00000 2.04449 R16 2.70770 0.00000 0.00000 0.00001 0.00001 2.70772 R17 2.70580 0.00000 0.00000 0.00001 0.00001 2.70581 R18 2.05764 -0.00000 0.00000 0.00000 0.00000 2.05764 R19 2.07192 -0.00000 0.00000 -0.00001 -0.00001 2.07191 R20 2.71312 0.00001 0.00000 0.00005 0.00005 2.71317 R21 2.88118 0.00000 0.00000 -0.00002 -0.00002 2.88116 R22 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R23 2.06372 -0.00000 0.00000 -0.00001 -0.00001 2.06371 R24 2.75576 -0.00001 0.00000 -0.00001 -0.00001 2.75575 R25 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R26 2.08671 -0.00000 0.00000 -0.00000 -0.00000 2.08671 R27 2.74378 0.00001 0.00000 0.00003 0.00003 2.74381 R28 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06111 R29 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06211 R30 2.08622 -0.00000 0.00000 -0.00000 -0.00000 2.08622 A1 1.93411 -0.00000 0.00000 0.00001 0.00001 1.93412 A2 1.99200 -0.00001 0.00000 -0.00004 -0.00004 1.99196 A3 1.89583 0.00000 0.00000 0.00003 0.00003 1.89586 A4 1.82380 0.00000 0.00000 0.00002 0.00002 1.82383 A5 1.88568 -0.00000 0.00000 0.00000 0.00000 1.88568 A6 1.92932 0.00000 0.00000 -0.00002 -0.00002 1.92930 A7 2.07945 0.00000 0.00000 0.00001 0.00001 2.07946 A8 2.10235 -0.00000 0.00000 -0.00001 -0.00001 2.10234 A9 2.10107 0.00000 0.00000 0.00000 0.00000 2.10107 A10 2.04847 -0.00000 0.00000 -0.00001 -0.00001 2.04846 A11 2.11727 0.00001 0.00000 0.00007 0.00007 2.11734 A12 2.11743 -0.00000 0.00000 -0.00005 -0.00005 2.11738 A13 2.12780 0.00000 0.00000 0.00001 0.00001 2.12781 A14 2.24148 -0.00000 0.00000 -0.00002 -0.00002 2.24146 A15 1.91322 0.00000 0.00000 0.00001 0.00001 1.91324 A16 2.12521 0.00000 0.00000 0.00001 0.00001 2.12521 A17 1.91398 -0.00000 0.00000 0.00000 0.00000 1.91398 A18 2.24335 -0.00000 0.00000 -0.00001 -0.00001 2.24334 A19 2.04052 -0.00000 0.00000 -0.00001 -0.00001 2.04051 A20 2.11800 -0.00000 0.00000 -0.00001 -0.00001 2.11799 A21 2.12466 0.00000 0.00000 0.00002 0.00002 2.12468 A22 2.12326 0.00000 0.00000 0.00001 0.00001 2.12327 A23 2.07154 -0.00000 0.00000 -0.00004 -0.00004 2.07150 A24 2.08838 0.00000 0.00000 0.00003 0.00003 2.08841 A25 1.83464 -0.00000 0.00000 0.00001 0.00001 1.83465 A26 1.87632 0.00000 0.00000 0.00001 0.00001 1.87632 A27 1.90984 -0.00000 0.00000 -0.00001 -0.00001 1.90983 A28 1.90742 0.00000 0.00000 0.00000 0.00000 1.90743 A29 1.91048 -0.00000 0.00000 -0.00001 -0.00001 1.91047 A30 1.90898 -0.00000 0.00000 -0.00000 -0.00000 1.90898 A31 1.94935 0.00000 0.00000 0.00001 0.00001 1.94936 A32 1.83403 -0.00000 0.00000 0.00001 0.00001 1.83404 A33 1.90176 -0.00001 0.00000 -0.00002 -0.00002 1.90174 A34 1.82787 0.00000 0.00000 -0.00001 -0.00001 1.82786 A35 1.89875 -0.00000 0.00000 -0.00003 -0.00003 1.89871 A36 1.90751 -0.00000 0.00000 -0.00005 -0.00005 1.90746 A37 1.95158 0.00000 0.00000 0.00002 0.00002 1.95161 A38 1.97176 0.00000 0.00000 0.00005 0.00005 1.97181 A39 1.90371 -0.00000 0.00000 0.00002 0.00002 1.90372 A40 1.76927 0.00000 0.00000 0.00001 0.00001 1.76928 A41 1.97559 -0.00000 0.00000 -0.00001 -0.00001 1.97558 A42 1.93473 0.00000 0.00000 0.00003 0.00003 1.93476 A43 1.94051 -0.00000 0.00000 -0.00003 -0.00003 1.94047 A44 1.95199 -0.00000 0.00000 -0.00001 -0.00001 1.95198 A45 1.89106 0.00000 0.00000 0.00001 0.00001 1.89107 A46 1.81073 -0.00000 0.00000 -0.00004 -0.00004 1.81069 A47 1.99535 0.00000 0.00000 -0.00002 -0.00002 1.99533 A48 2.00147 -0.00000 0.00000 -0.00003 -0.00003 2.00143 A49 1.91619 0.00000 0.00000 -0.00000 -0.00000 1.91619 A50 1.91181 0.00000 0.00000 -0.00001 -0.00001 1.91180 A51 1.96534 -0.00000 0.00000 -0.00003 -0.00003 1.96531 A52 1.88650 0.00000 0.00000 0.00002 0.00002 1.88652 A53 1.89266 0.00000 0.00000 -0.00000 -0.00000 1.89266 A54 1.88952 0.00000 0.00000 0.00002 0.00002 1.88953 D1 -1.85999 0.00000 0.00000 0.00017 0.00017 -1.85982 D2 1.25480 0.00000 0.00000 0.00016 0.00016 1.25496 D3 2.37015 -0.00000 0.00000 0.00016 0.00016 2.37031 D4 -0.79825 -0.00000 0.00000 0.00015 0.00015 -0.79810 D5 0.20891 0.00000 0.00000 0.00020 0.00020 0.20911 D6 -2.95948 0.00000 0.00000 0.00019 0.00019 -2.95930 D7 -2.48480 0.00000 0.00000 0.00014 0.00014 -2.48466 D8 -0.33153 -0.00000 0.00000 0.00011 0.00011 -0.33142 D9 1.72334 0.00000 0.00000 0.00010 0.00010 1.72345 D10 2.77026 0.00000 0.00000 -0.00003 -0.00003 2.77023 D11 -1.32063 -0.00000 0.00000 -0.00011 -0.00011 -1.32075 D12 0.65489 0.00000 0.00000 -0.00003 -0.00003 0.65486 D13 2.84719 0.00000 0.00000 -0.00011 -0.00011 2.84707 D14 -1.36982 0.00000 0.00000 -0.00004 -0.00004 -1.36986 D15 0.82247 -0.00000 0.00000 -0.00012 -0.00012 0.82235 D16 3.10874 -0.00000 0.00000 -0.00003 -0.00003 3.10872 D17 -0.02964 -0.00000 0.00000 -0.00003 -0.00003 -0.02967 D18 -0.00607 -0.00000 0.00000 -0.00002 -0.00002 -0.00608 D19 3.13874 -0.00000 0.00000 -0.00002 -0.00002 3.13872 D20 -3.11389 0.00000 0.00000 0.00002 0.00002 -3.11387 D21 0.03117 -0.00000 0.00000 0.00002 0.00002 0.03119 D22 0.00056 0.00000 0.00000 0.00001 0.00001 0.00057 D23 -3.13756 0.00000 0.00000 0.00001 0.00001 -3.13755 D24 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D25 3.10349 0.00000 0.00000 0.00001 0.00001 3.10350 D26 -3.13928 0.00000 0.00000 0.00001 0.00001 -3.13927 D27 -0.04132 0.00000 0.00000 0.00002 0.00002 -0.04130 D28 0.00068 0.00000 0.00000 0.00001 0.00001 0.00070 D29 3.10664 0.00000 0.00000 0.00001 0.00001 3.10665 D30 -3.10463 0.00000 0.00000 0.00001 0.00001 -3.10462 D31 0.00133 0.00000 0.00000 0.00000 0.00000 0.00134 D32 2.99633 -0.00000 0.00000 0.00006 0.00006 2.99639 D33 -0.18458 -0.00000 0.00000 0.00007 0.00007 -0.18451 D34 -0.00619 -0.00000 0.00000 -0.00002 -0.00002 -0.00621 D35 3.13389 -0.00000 0.00000 -0.00002 -0.00002 3.13387 D36 -3.10488 -0.00000 0.00000 -0.00001 -0.00001 -3.10490 D37 0.03520 -0.00000 0.00000 -0.00002 -0.00002 0.03518 D38 0.18242 -0.00000 0.00000 -0.00008 -0.00008 0.18234 D39 -2.99790 -0.00000 0.00000 -0.00008 -0.00008 -2.99799 D40 0.00554 0.00000 0.00000 0.00000 0.00000 0.00555 D41 -3.13955 0.00000 0.00000 0.00001 0.00001 -3.13955 D42 -3.13453 0.00000 0.00000 0.00001 0.00001 -3.13452 D43 0.00356 0.00000 0.00000 0.00001 0.00001 0.00357 D44 -0.29460 0.00000 0.00000 0.00013 0.00013 -0.29447 D45 -2.36797 0.00000 0.00000 0.00014 0.00014 -2.36783 D46 1.77565 0.00000 0.00000 0.00013 0.00013 1.77578 D47 0.29522 0.00000 0.00000 -0.00012 -0.00012 0.29510 D48 2.36818 -0.00000 0.00000 -0.00014 -0.00014 2.36804 D49 -1.77403 -0.00000 0.00000 -0.00013 -0.00013 -1.77416 D50 -0.10519 0.00000 0.00000 -0.00014 -0.00014 -0.10534 D51 1.98385 0.00000 0.00000 -0.00014 -0.00014 1.98371 D52 -2.22237 -0.00000 0.00000 -0.00017 -0.00017 -2.22254 D53 0.49693 0.00000 0.00000 0.00014 0.00014 0.49707 D54 2.57657 -0.00000 0.00000 0.00010 0.00010 2.57666 D55 -1.57758 0.00000 0.00000 0.00013 0.00013 -1.57745 D56 -1.55635 0.00000 0.00000 0.00017 0.00017 -1.55618 D57 0.52328 0.00000 0.00000 0.00013 0.00013 0.52341 D58 2.65232 0.00000 0.00000 0.00016 0.00016 2.65249 D59 2.57123 0.00000 0.00000 0.00009 0.00009 2.57132 D60 -1.63233 -0.00000 0.00000 0.00006 0.00006 -1.63227 D61 0.49671 -0.00000 0.00000 0.00009 0.00009 0.49680 D62 -0.70042 0.00000 0.00000 -0.00005 -0.00005 -0.70047 D63 -2.88880 -0.00000 0.00000 0.00002 0.00002 -2.88878 D64 -2.80497 0.00000 0.00000 -0.00003 -0.00003 -2.80500 D65 1.28983 -0.00000 0.00000 0.00004 0.00004 1.28987 D66 1.36168 0.00000 0.00000 -0.00002 -0.00002 1.36166 D67 -0.82671 0.00000 0.00000 0.00005 0.00005 -0.82665 D68 1.04539 0.00000 0.00000 0.00008 0.00008 1.04547 D69 3.11437 0.00000 0.00000 0.00010 0.00010 3.11447 D70 -1.06524 0.00000 0.00000 0.00010 0.00010 -1.06514 D71 3.13365 -0.00000 0.00000 -0.00001 -0.00001 3.13363 D72 -1.08056 -0.00000 0.00000 0.00001 0.00001 -1.08055 D73 1.02302 -0.00000 0.00000 0.00001 0.00001 1.02302 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000458 0.001800 YES RMS Displacement 0.000104 0.001200 YES Predicted change in Energy=-4.067751D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5102 -DE/DX = 0.0 ! ! R2 R(1,16) 1.4297 -DE/DX = 0.0 ! ! R3 R(1,19) 1.4605 -DE/DX = 0.0 ! ! R4 R(1,28) 1.1082 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4038 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3932 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3756 -DE/DX = 0.0 ! ! R8 R(3,15) 1.083 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3852 -DE/DX = 0.0 ! ! R10 R(4,12) 1.377 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3774 -DE/DX = 0.0 ! ! R12 R(5,10) 1.3753 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3992 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0821 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0819 -DE/DX = 0.0 ! ! R16 R(10,11) 1.4329 -DE/DX = 0.0 ! ! R17 R(11,12) 1.4318 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0889 -DE/DX = 0.0 ! ! R19 R(11,14) 1.0964 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4357 -DE/DX = 0.0 ! ! R21 R(17,18) 1.5247 -DE/DX = 0.0 ! ! R22 R(17,26) 1.0936 -DE/DX = 0.0 ! ! R23 R(17,27) 1.0921 -DE/DX = 0.0 ! ! R24 R(18,19) 1.4583 -DE/DX = 0.0 ! ! R25 R(18,24) 1.0917 -DE/DX = 0.0 ! ! R26 R(18,25) 1.1042 -DE/DX = 0.0 ! ! R27 R(19,20) 1.4519 -DE/DX = 0.0 ! ! R28 R(20,21) 1.0907 -DE/DX = 0.0 ! ! R29 R(20,22) 1.0912 -DE/DX = 0.0 ! ! R30 R(20,23) 1.104 -DE/DX = 0.0 ! ! A1 A(2,1,16) 110.8163 -DE/DX = 0.0 ! ! A2 A(2,1,19) 114.1333 -DE/DX = 0.0 ! ! A3 A(2,1,28) 108.6233 -DE/DX = 0.0 ! ! A4 A(16,1,19) 104.4963 -DE/DX = 0.0 ! ! A5 A(16,1,28) 108.0415 -DE/DX = 0.0 ! ! A6 A(19,1,28) 110.542 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.1437 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.4559 -DE/DX = 0.0 ! ! A9 A(3,2,7) 120.3825 -DE/DX = 0.0 ! ! A10 A(2,3,4) 117.3689 -DE/DX = 0.0 ! ! A11 A(2,3,15) 121.3109 -DE/DX = 0.0 ! ! A12 A(4,3,15) 121.3199 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.9142 -DE/DX = 0.0 ! ! A14 A(3,4,12) 128.4276 -DE/DX = 0.0 ! ! A15 A(5,4,12) 109.6197 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.7655 -DE/DX = 0.0 ! ! A17 A(4,5,10) 109.6629 -DE/DX = 0.0 ! ! A18 A(6,5,10) 128.5344 -DE/DX = 0.0 ! ! A19 A(5,6,7) 116.9134 -DE/DX = 0.0 ! ! A20 A(5,6,9) 121.3525 -DE/DX = 0.0 ! ! A21 A(7,6,9) 121.7341 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.6537 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.6906 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.6554 -DE/DX = 0.0 ! ! A25 A(5,10,11) 105.1171 -DE/DX = 0.0 ! ! A26 A(10,11,12) 107.505 -DE/DX = 0.0 ! ! A27 A(10,11,13) 109.4255 -DE/DX = 0.0 ! ! A28 A(10,11,14) 109.2874 -DE/DX = 0.0 ! ! A29 A(12,11,13) 109.4624 -DE/DX = 0.0 ! ! A30 A(12,11,14) 109.3768 -DE/DX = 0.0 ! ! A31 A(13,11,14) 111.6893 -DE/DX = 0.0 ! ! A32 A(4,12,11) 105.0822 -DE/DX = 0.0 ! ! A33 A(1,16,17) 108.9626 -DE/DX = 0.0 ! ! A34 A(16,17,18) 104.7293 -DE/DX = 0.0 ! ! A35 A(16,17,26) 108.7902 -DE/DX = 0.0 ! ! A36 A(16,17,27) 109.2923 -DE/DX = 0.0 ! ! A37 A(18,17,26) 111.8175 -DE/DX = 0.0 ! ! A38 A(18,17,27) 112.9736 -DE/DX = 0.0 ! ! A39 A(26,17,27) 109.0743 -DE/DX = 0.0 ! ! A40 A(17,18,19) 101.3719 -DE/DX = 0.0 ! ! A41 A(17,18,24) 113.1931 -DE/DX = 0.0 ! ! A42 A(17,18,25) 110.8519 -DE/DX = 0.0 ! ! A43 A(19,18,24) 111.1828 -DE/DX = 0.0 ! ! A44 A(19,18,25) 111.8407 -DE/DX = 0.0 ! ! A45 A(24,18,25) 108.3496 -DE/DX = 0.0 ! ! A46 A(1,19,18) 103.7469 -DE/DX = 0.0 ! ! A47 A(1,19,20) 114.3252 -DE/DX = 0.0 ! ! A48 A(18,19,20) 114.6755 -DE/DX = 0.0 ! ! A49 A(19,20,21) 109.7898 -DE/DX = 0.0 ! ! A50 A(19,20,22) 109.5386 -DE/DX = 0.0 ! ! A51 A(19,20,23) 112.6057 -DE/DX = 0.0 ! ! A52 A(21,20,22) 108.0885 -DE/DX = 0.0 ! ! A53 A(21,20,23) 108.4417 -DE/DX = 0.0 ! ! A54 A(22,20,23) 108.2613 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) -106.5694 -DE/DX = 0.0 ! ! D2 D(16,1,2,7) 71.8948 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 135.7994 -DE/DX = 0.0 ! ! D4 D(19,1,2,7) -45.7365 -DE/DX = 0.0 ! ! D5 D(28,1,2,3) 11.9699 -DE/DX = 0.0 ! ! D6 D(28,1,2,7) -169.566 -DE/DX = 0.0 ! ! D7 D(2,1,16,17) -142.3685 -DE/DX = 0.0 ! ! D8 D(19,1,16,17) -18.995 -DE/DX = 0.0 ! ! D9 D(28,1,16,17) 98.7403 -DE/DX = 0.0 ! ! D10 D(2,1,19,18) 158.7242 -DE/DX = 0.0 ! ! D11 D(2,1,19,20) -75.6667 -DE/DX = 0.0 ! ! D12 D(16,1,19,18) 37.5227 -DE/DX = 0.0 ! ! D13 D(16,1,19,20) 163.1318 -DE/DX = 0.0 ! ! D14 D(28,1,19,18) -78.4851 -DE/DX = 0.0 ! ! D15 D(28,1,19,20) 47.124 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 178.1178 -DE/DX = 0.0 ! ! D17 D(1,2,3,15) -1.6981 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) -0.3475 -DE/DX = 0.0 ! ! D19 D(7,2,3,15) 179.8365 -DE/DX = 0.0 ! ! D20 D(1,2,7,6) -178.413 -DE/DX = 0.0 ! ! D21 D(1,2,7,8) 1.7858 -DE/DX = 0.0 ! ! D22 D(3,2,7,6) 0.0321 -DE/DX = 0.0 ! ! D23 D(3,2,7,8) -179.7691 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) 0.3166 -DE/DX = 0.0 ! ! D25 D(2,3,4,12) 177.8166 -DE/DX = 0.0 ! ! D26 D(15,3,4,5) -179.8674 -DE/DX = 0.0 ! ! D27 D(15,3,4,12) -2.3674 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 0.039 -DE/DX = 0.0 ! ! D29 D(3,4,5,10) 177.9975 -DE/DX = 0.0 ! ! D30 D(12,4,5,6) -177.882 -DE/DX = 0.0 ! ! D31 D(12,4,5,10) 0.0765 -DE/DX = 0.0 ! ! D32 D(3,4,12,11) 171.6769 -DE/DX = 0.0 ! ! D33 D(5,4,12,11) -10.5759 -DE/DX = 0.0 ! ! D34 D(4,5,6,7) -0.3547 -DE/DX = 0.0 ! ! D35 D(4,5,6,9) 179.5589 -DE/DX = 0.0 ! ! D36 D(10,5,6,7) -177.8967 -DE/DX = 0.0 ! ! D37 D(10,5,6,9) 2.0169 -DE/DX = 0.0 ! ! D38 D(4,5,10,11) 10.4518 -DE/DX = 0.0 ! ! D39 D(6,5,10,11) -171.7673 -DE/DX = 0.0 ! ! D40 D(5,6,7,2) 0.3177 -DE/DX = 0.0 ! ! D41 D(5,6,7,8) -179.8831 -DE/DX = 0.0 ! ! D42 D(9,6,7,2) -179.5956 -DE/DX = 0.0 ! ! D43 D(9,6,7,8) 0.2037 -DE/DX = 0.0 ! ! D44 D(5,10,11,12) -16.8793 -DE/DX = 0.0 ! ! D45 D(5,10,11,13) -135.6745 -DE/DX = 0.0 ! ! D46 D(5,10,11,14) 101.7374 -DE/DX = 0.0 ! ! D47 D(10,11,12,4) 16.9149 -DE/DX = 0.0 ! ! D48 D(13,11,12,4) 135.6865 -DE/DX = 0.0 ! ! D49 D(14,11,12,4) -101.6442 -DE/DX = 0.0 ! ! D50 D(1,16,17,18) -6.0271 -DE/DX = 0.0 ! ! D51 D(1,16,17,26) 113.6663 -DE/DX = 0.0 ! ! D52 D(1,16,17,27) -127.3327 -DE/DX = 0.0 ! ! D53 D(16,17,18,19) 28.4722 -DE/DX = 0.0 ! ! D54 D(16,17,18,24) 147.6264 -DE/DX = 0.0 ! ! D55 D(16,17,18,25) -90.3885 -DE/DX = 0.0 ! ! D56 D(26,17,18,19) -89.1724 -DE/DX = 0.0 ! ! D57 D(26,17,18,24) 29.9818 -DE/DX = 0.0 ! ! D58 D(26,17,18,25) 151.9668 -DE/DX = 0.0 ! ! D59 D(27,17,18,19) 147.3205 -DE/DX = 0.0 ! ! D60 D(27,17,18,24) -93.5254 -DE/DX = 0.0 ! ! D61 D(27,17,18,25) 28.4597 -DE/DX = 0.0 ! ! D62 D(17,18,19,1) -40.1309 -DE/DX = 0.0 ! ! D63 D(17,18,19,20) -165.5161 -DE/DX = 0.0 ! ! D64 D(24,18,19,1) -160.7127 -DE/DX = 0.0 ! ! D65 D(24,18,19,20) 73.902 -DE/DX = 0.0 ! ! D66 D(25,18,19,1) 78.0183 -DE/DX = 0.0 ! ! D67 D(25,18,19,20) -47.3669 -DE/DX = 0.0 ! ! D68 D(1,19,20,21) 59.8965 -DE/DX = 0.0 ! ! D69 D(1,19,20,22) 178.4401 -DE/DX = 0.0 ! ! D70 D(1,19,20,23) -61.0338 -DE/DX = 0.0 ! ! D71 D(18,19,20,21) 179.5449 -DE/DX = 0.0 ! ! D72 D(18,19,20,22) -61.9115 -DE/DX = 0.0 ! ! D73 D(18,19,20,23) 58.6146 -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 0.521088D+00 0.132447D+01 0.441797D+01 x 0.259131D+00 0.658645D+00 0.219700D+01 y -0.334278D+00 -0.849649D+00 -0.283413D+01 z -0.304372D+00 -0.773637D+00 -0.258058D+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 0.148217D+03 0.219634D+02 0.244376D+02 aniso 0.822168D+02 0.121833D+02 0.135557D+02 xx 0.129522D+03 0.191932D+02 0.213553D+02 yx 0.132044D+02 0.195669D+01 0.217711D+01 yy 0.118602D+03 0.175750D+02 0.195548D+02 zx 0.147863D+02 0.219110D+01 0.243793D+01 zy 0.894862D+01 0.132605D+01 0.147543D+01 zz 0.196526D+03 0.291221D+02 0.324027D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.49950716 -0.38447328 0.30275714 6 1.86499280 1.63881300 -1.17579950 6 4.36619606 1.20867652 -1.94809226 6 5.51873703 3.06611258 -3.35489648 6 4.28737979 5.28762518 -3.98754420 6 1.83893404 5.75809697 -3.23964801 6 0.63953222 3.87854144 -1.81831682 1 -1.28564184 4.15917422 -1.18992209 1 0.89354904 7.50385626 -3.72976214 8 5.89898026 6.83233153 -5.31833371 6 8.04412158 5.28443757 -5.89630018 8 7.95690404 3.12966975 -4.26207296 1 9.77018202 6.34614414 -5.53941290 1 7.92449111 4.65750897 -7.86746446 1 5.34757092 -0.51977841 -1.46041736 8 -1.34998209 -1.61449764 -1.23531607 6 -3.53666723 -2.15442134 0.27726560 6 -2.77505505 -1.41568976 2.95596418 7 -0.92401989 0.56654654 2.46745799 6 0.62444415 1.24557458 4.62836071 1 1.95932175 2.72225369 4.09385117 1 -0.57709495 1.98284381 6.13337288 1 1.70003217 -0.37407244 5.38478706 1 -4.35048618 -0.70350854 4.08134491 1 -1.92939367 -3.03682220 3.96151851 1 -5.11967998 -1.01879197 -0.41191774 1 -4.01291558 -4.15440354 0.09786081 1 1.89418006 -1.82193986 0.91455012 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.521088D+00 0.132447D+01 0.441797D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.521088D+00 0.132447D+01 0.441797D+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 0.148217D+03 0.219634D+02 0.244376D+02 aniso 0.822168D+02 0.121833D+02 0.135557D+02 xx 0.164339D+03 0.243526D+02 0.270959D+02 yx 0.186047D+02 0.275693D+01 0.306750D+01 yy 0.142730D+03 0.211504D+02 0.235330D+02 zx -0.314170D+02 -0.465552D+01 -0.517997D+01 zy -0.268039D+02 -0.397192D+01 -0.441936D+01 zz 0.137580D+03 0.203873D+02 0.226839D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C11H13N1O3\ANZOVINO\02- Jun-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\C11H13O3N conformer 2\\0,1\C,0.3437070966,0.101055496 6,-0.0926503199\C,0.3487869328,-0.0440438583,1.4105382061\C,1.30834934 21,0.6531556427,2.1614346697\C,1.2548909918,0.5259706515,3.5301069507\ C,0.3017850461,-0.2606695998,4.1557507497\C,-0.6449360077,-0.959764712 ,3.4399710177\C,-0.6062241682,-0.8338405898,2.0469680656\H,-1.33048591 29,-1.3622444772,1.4413825451\H,-1.3821285663,-1.5779594939,3.93531014 43\O,0.5066576906,-0.2422403522,5.5155687745\C,1.4774674608,0.78888093 72,5.7332589507\O,2.098197211,1.0688579327,4.4737000455\H,2.2290436009 ,0.435791699,6.4375790295\H,0.9721353586,1.6908497096,6.0982374572\H,2 .0591278437,1.2692355296,1.6821946099\O,-0.7558843755,0.9078961693,-0. 5214882668\C,-1.2768079102,0.3728894514,-1.7477427297\C,-0.3105121162, -0.7446441375,-2.1245249715\N,0.1763079688,-1.1580100488,-0.8135193004 \C,1.3640887924,-1.9925308167,-0.8434569813\H,1.6621792188,-2.24725489 22,0.1743196408\H,1.1450015566,-2.920269827,-1.374562472\H,2.216067401 ,-1.5002640106,-1.344038139\H,-0.7937950945,-1.5735280127,-2.645194981 7\H,0.5045059257,-0.36086864,-2.763121096\H,-2.2861106134,-0.006685476 4,-1.5657847081\H,-1.3235649842,1.1664463058,-2.4965433891\H,1.2807035 322,0.6050629272,-0.4027132205\\Version=ES64L-G16RevC.01\State=1-A\HF= -707.5834197\RMSD=4.418e-09\RMSF=4.995e-06\ZeroPoint=0.228427\Thermal= 0.2411893\ETot=-707.3422303\HTot=-707.3412862\GTot=-707.3954739\Dipole =0.2591308,-0.3342778,-0.3043722\DipoleDeriv=0.7499108,-0.0399871,0.23 64336,-0.1521615,0.678647,-0.0405078,0.0686506,0.0999516,1.2692153,-0. 0873002,0.0025416,0.0201534,0.0157321,-0.0915133,-0.1162517,0.0441513, 0.0404432,-0.2346859,-0.0360804,0.0812122,0.0727784,0.0843375,-0.05567 65,0.0463574,-0.1181569,-0.0851921,-0.0077121,0.4858882,0.3024312,0.90 32822,0.2886671,0.2228287,0.6080758,0.3735915,0.2451956,0.4928218,0.00 10609,-0.0376609,-0.0493626,-0.0705565,-0.0172831,-0.2215179,0.3532501 ,0.1817782,1.4030165,-0.0182387,0.1220415,-0.0984951,0.107633,-0.05126 41,-0.0723655,-0.0171558,-0.0053266,-0.0556689,-0.0483559,0.0361313,0. 0418608,0.040904,-0.0769361,0.0141156,-0.0398997,-0.0558207,-0.1022871 ,0.0469236,-0.0589934,-0.061962,-0.0584457,0.0749511,-0.0375492,-0.062 1923,-0.0312801,0.0773728,0.0488267,-0.0782998,0.0491809,-0.0786121,0. 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FRICTION IS A DRAG, AND ENTROPY AIN'T WHAT IT USED TO BE. Job cpu time: 0 days 3 hours 4 minutes 7.1 seconds. Elapsed time: 0 days 3 hours 4 minutes 35.5 seconds. File lengths (MBytes): RWF= 541 Int= 0 D2E= 0 Chk= 24 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 2 23:48:35 2026.