Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385382/Gau-570432.inp" -scrdir="/scratch/webmo-1704971/385382/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 570433. 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 3 --------------------- 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 1.08898 B24 1.09267 B25 1.09276 B26 1.09365 B27 1.09947 A1 117.85351 A2 117.2481 A3 122.06841 A4 121.65192 A5 117.03809 A6 119.64871 A7 121.45543 A8 128.72094 A9 105.28695 A10 109.57222 A11 109.42593 A12 109.34578 A13 121.42376 A14 111.32736 A15 107.06824 A16 104.70743 A17 104.49233 A18 90.36163 A19 104.04004 A20 103.345 A21 120.52991 A22 113.40373 A23 110.3304 A24 108.29641 A25 110.03245 A26 108.8162 D1 179.62632 D2 -0.28528 D3 0.00682 D4 0.06295 D5 -179.18508 D6 -179.83494 D7 -178.17386 D8 -171.704 D9 -178.46921 D10 134.81072 D11 -102.65488 D12 -179.69386 D13 8. D14 -157.4704 D15 6.84735 D16 18.30124 D17 -153.75457 D18 124.18785 D19 -121.45302 D20 1.06899 D21 139.50649 D22 -98.83737 D23 127.6153 D24 -113.71983 D25 126.41118 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) 111.3274 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) 106.3068 estimate D2E/DX2 ! ! A7 A(1,2,3) 117.8535 estimate D2E/DX2 ! ! A8 A(1,2,7) 121.6872 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) 121.3254 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) 121.6519 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) 117.0381 estimate D2E/DX2 ! ! A20 A(5,6,9) 121.4554 estimate D2E/DX2 ! ! A21 A(7,6,9) 121.5064 estimate D2E/DX2 ! ! A22 A(2,7,6) 121.5384 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) 113.4037 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) 104.04 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) 109.4713 estimate D2E/DX2 ! ! D1 D(16,1,2,3) 8.0 estimate D2E/DX2 ! ! D2 D(16,1,2,7) -172.8838 estimate D2E/DX2 ! ! D3 D(19,1,2,3) -113.8763 estimate D2E/DX2 ! ! D4 D(19,1,2,7) 65.2399 estimate D2E/DX2 ! ! D5 D(28,1,2,3) 126.4112 estimate D2E/DX2 ! ! D6 D(28,1,2,7) -54.4726 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) 83.3849 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) 137.1062 estimate D2E/DX2 ! ! D14 D(28,1,19,18) -73.6226 estimate D2E/DX2 ! ! D15 D(28,1,19,20) 22.6035 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 179.6263 estimate D2E/DX2 ! ! D17 D(1,2,3,15) -0.9645 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) -0.4485 estimate D2E/DX2 ! ! D23 D(3,2,7,8) 178.9004 estimate D2E/DX2 ! ! D24 D(2,3,4,5) -0.2853 estimate D2E/DX2 ! ! D25 D(2,3,4,12) 177.8839 estimate D2E/DX2 ! ! D26 D(15,3,4,5) -179.6939 estimate D2E/DX2 ! ! D27 D(15,3,4,12) -1.5247 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) 0.0629 estimate D2E/DX2 ! ! D35 D(4,5,6,9) -179.8349 estimate D2E/DX2 ! ! D36 D(10,5,6,7) -178.1739 estimate D2E/DX2 ! ! D37 D(10,5,6,9) 1.9283 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) 0.7127 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) 102.6908 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) 6.8474 estimate D2E/DX2 ! ! D51 D(1,16,17,26) 127.6153 estimate D2E/DX2 ! ! D52 D(1,16,17,27) -113.7198 estimate D2E/DX2 ! ! D53 D(16,17,18,19) 18.3012 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) -99.3244 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) 137.5297 estimate D2E/DX2 ! ! D60 D(27,17,18,24) -101.265 estimate D2E/DX2 ! ! D61 D(27,17,18,25) 20.3911 estimate D2E/DX2 ! ! D62 D(17,18,19,1) -35.274 estimate D2E/DX2 ! ! D63 D(17,18,19,20) -153.7546 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) 21.7095 estimate D2E/DX2 ! ! D69 D(1,19,20,22) 136.0687 estimate D2E/DX2 ! ! D70 D(1,19,20,23) -101.4093 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) 1.069 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 1.245208 0.000000 2.165725 4 6 0 1.230717 0.007959 3.538273 5 6 0 0.046603 0.021603 4.262818 6 6 0 -1.178509 0.027747 3.641633 7 6 0 -1.182283 0.018239 2.237630 8 1 0 -2.122672 0.035937 1.705428 9 1 0 -2.099459 0.041044 4.209497 10 8 0 0.328707 -0.005838 5.608832 11 6 0 1.742705 0.199907 5.702494 12 8 0 2.300006 -0.030161 4.403350 13 1 0 2.166552 -0.511695 6.409655 14 1 0 1.939990 1.235271 6.004147 15 1 0 2.174873 -0.015567 1.611150 16 8 0 1.330043 -0.186925 -0.524397 17 6 0 1.335352 0.341890 -1.854839 18 6 0 -0.050472 1.018077 -2.015154 19 7 0 -0.531672 1.201127 -0.639040 20 6 0 -1.857044 1.170447 -1.088981 21 1 0 -2.315508 0.371092 -0.506792 22 1 0 -2.255506 2.131410 -0.763593 23 1 0 -2.079740 1.023854 -2.145871 24 1 0 -0.009572 1.967561 -2.546825 25 1 0 -0.736570 0.355836 -2.548672 26 1 0 2.166026 1.046702 -1.940542 27 1 0 1.484366 -0.464853 -2.578047 28 1 0 -0.617742 -0.837542 -0.354616 --------------------------------------------------------------------- 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 1.388264 0.000000 6 C 3.827681 2.437881 2.837865 2.411523 1.373612 7 C 2.530833 1.389569 2.428624 2.741230 2.368873 8 H 2.723144 2.132163 3.399380 3.821691 3.353536 9 H 4.704176 3.421848 3.919883 3.397308 2.146812 10 O 5.618459 4.114274 3.563004 2.258545 1.375532 11 C 5.966189 4.546774 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 3.064419 3.063902 14 H 6.429559 5.050482 4.091711 2.844274 2.844315 15 H 2.706680 2.177387 1.082623 2.146110 3.400333 16 O 1.441855 2.435863 2.697943 4.068555 4.960659 17 C 2.310949 3.634119 4.036081 5.404454 6.260127 18 C 2.258290 3.667373 4.493887 5.788120 6.357305 19 N 1.460737 2.516731 3.530824 4.688241 5.074829 20 C 2.450396 3.400204 4.646184 5.683056 5.795298 21 H 2.399192 3.091524 4.467522 5.391672 5.333938 22 H 3.195824 3.845654 5.037739 5.930333 5.917415 23 H 3.158854 4.326925 5.540164 6.655874 6.826210 24 H 3.218339 4.506736 5.258697 6.512048 7.082454 25 H 2.676730 4.138046 5.126364 6.406414 6.864508 26 H 3.090786 4.204488 4.336464 5.654308 6.635093 27 H 3.010940 4.371828 4.772490 6.139810 7.007228 28 H 1.099470 2.133390 3.244099 4.391612 4.743436 6 7 8 9 10 6 C 0.000000 7 C 1.404040 0.000000 8 H 2.154159 1.080687 0.000000 9 H 1.082032 2.174854 2.504181 0.000000 10 O 2.478447 3.694411 4.609508 2.802914 0.000000 11 C 3.579145 4.538043 5.562783 4.125106 1.431955 12 O 3.561409 4.101100 5.181046 4.404309 2.310801 13 H 4.375200 5.375994 6.389608 4.831673 2.067579 14 H 4.094462 5.041468 6.035115 4.578656 2.071922 15 H 3.920448 3.415277 4.298888 5.002452 4.403395 16 O 4.867723 3.739340 4.116191 5.850060 6.217071 17 C 6.052222 4.815760 4.972630 6.976002 7.539273 18 C 5.852560 4.512964 4.370508 6.625648 7.701775 19 N 4.485463 3.177695 3.063573 5.226094 6.421287 20 C 4.913744 3.584582 3.027605 5.422931 7.142959 21 H 4.315099 2.990076 2.245759 4.732757 6.673440 22 H 4.999133 3.824218 3.241098 5.396814 7.200958 23 H 5.941351 4.586042 3.976221 6.430942 8.185127 24 H 6.589863 5.297746 5.126209 7.329869 8.397826 25 H 6.214727 4.818851 4.485642 6.901406 8.234713 26 H 6.586718 5.452158 5.719063 7.551734 7.840703 27 H 6.783656 5.525861 5.622249 7.692235 8.280775 28 H 4.127129 2.787616 2.696584 4.878373 6.095097 11 12 13 14 15 11 C 0.000000 12 O 1.432233 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 4.824093 4.573641 0.000000 16 O 6.252527 5.024748 6.991874 6.709438 2.302968 17 C 7.569635 6.343021 8.349932 7.932678 3.584083 18 C 7.965361 6.915254 8.844931 8.265488 4.378431 19 N 6.811041 5.912712 7.739398 7.088174 3.724122 20 C 7.747533 6.992012 8.674588 8.045753 4.995367 21 H 7.419813 6.750812 8.288873 7.826135 4.979830 22 H 7.843894 7.219583 8.831539 8.012961 5.466001 23 H 8.768512 7.948926 9.673983 9.089869 5.770384 24 H 8.616631 7.591441 9.544672 8.800918 5.098367 25 H 8.617009 7.596078 9.456868 9.004893 5.091027 26 H 7.701445 6.436035 8.494374 7.950140 3.707156 27 H 8.311197 7.042310 9.013677 8.760826 4.269430 28 H 6.583053 5.639446 7.322146 7.160475 3.512631 16 17 18 19 20 16 O 0.000000 17 C 1.431695 0.000000 18 C 2.362246 1.550303 0.000000 19 N 2.325041 2.387935 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 1.090001 22 H 4.276454 4.157820 2.769132 1.962790 1.090000 23 H 3.965070 3.494657 2.033481 2.167598 1.090000 24 H 3.244471 2.220466 1.088975 2.121239 2.484724 25 H 2.943326 2.185053 1.092673 2.098379 2.012400 26 H 2.055765 1.092760 2.217939 2.999222 4.114069 27 H 2.078109 1.093650 2.207184 3.255710 4.007062 28 H 2.060581 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 2.872453 2.310182 0.000000 25 H 2.581192 2.940466 1.553255 1.768102 0.000000 26 H 4.753550 4.702313 4.250789 2.439013 3.045026 27 H 4.407714 4.900967 3.886628 2.854726 2.367900 28 H 2.089585 3.415291 2.968305 3.611683 2.500431 26 27 28 26 H 0.000000 27 H 1.776478 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 1.687011 -0.044782 -0.442420 2 6 0 0.209922 0.232922 -0.322877 3 6 0 -0.650139 -0.861527 -0.108407 4 6 0 -1.991493 -0.593665 0.006397 5 6 0 -2.495091 0.697347 -0.077005 6 6 0 -1.673961 1.779660 -0.279863 7 6 0 -0.298788 1.523659 -0.401073 8 1 0 0.387082 2.345716 -0.548347 9 1 0 -2.069621 2.784856 -0.341731 10 8 0 -3.865350 0.666733 0.039366 11 6 0 -4.180859 -0.672997 0.434426 12 8 0 -3.027847 -1.482577 0.176682 13 1 0 -5.019146 -1.037634 -0.157533 14 1 0 -4.405516 -0.692034 1.507302 15 1 0 -0.269235 -1.873043 -0.046593 16 8 0 1.951708 -1.461142 -0.495382 17 6 0 3.307836 -1.651107 -0.077553 18 6 0 3.773210 -0.250642 0.397383 19 7 0 2.526857 0.493461 0.624681 20 6 0 3.193831 1.700999 0.385940 21 1 0 2.621716 2.164707 -0.417652 22 1 0 3.041438 2.259459 1.309520 23 1 0 4.252913 1.707033 0.128239 24 1 0 4.383295 -0.280284 1.298928 25 1 0 4.347423 0.245421 -0.388832 26 1 0 3.319571 -2.397517 0.720481 27 1 0 3.908761 -2.021738 -0.912773 28 1 0 2.056353 0.397522 -1.378791 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6160777 0.3257749 0.2808826 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 1005.9315161604 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= 2.19D-06 NBF= 483 NBsUse= 481 1.00D-06 EigRej= 8.74D-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) = -707.515889098 A.U. after 15 cycles NFock= 15 Conv=0.19D-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 -- -19.17070 -19.16959 -19.13396 -14.31521 -10.29245 Alpha occ. eigenvalues -- -10.25688 -10.23386 -10.23246 -10.21822 -10.20343 Alpha occ. eigenvalues -- -10.18873 -10.18335 -10.18140 -10.17719 -10.17466 Alpha occ. eigenvalues -- -1.13112 -1.05823 -1.03947 -0.95310 -0.86902 Alpha occ. eigenvalues -- -0.79183 -0.76085 -0.74187 -0.71118 -0.68019 Alpha occ. eigenvalues -- -0.64178 -0.63528 -0.62239 -0.59735 -0.54013 Alpha occ. eigenvalues -- -0.52901 -0.52352 -0.51041 -0.50688 -0.48444 Alpha occ. eigenvalues -- -0.46320 -0.45621 -0.45110 -0.44557 -0.43692 Alpha occ. eigenvalues -- -0.41989 -0.41235 -0.39833 -0.39250 -0.39126 Alpha occ. eigenvalues -- -0.37097 -0.36532 -0.35861 -0.34596 -0.31912 Alpha occ. eigenvalues -- -0.30599 -0.27366 -0.25284 -0.24880 -0.21458 Alpha virt. eigenvalues -- -0.01303 -0.00923 0.00115 0.01041 0.01377 Alpha virt. eigenvalues -- 0.02355 0.02625 0.03103 0.03632 0.04100 Alpha virt. eigenvalues -- 0.04252 0.04761 0.05295 0.05535 0.06560 Alpha virt. eigenvalues -- 0.07266 0.07966 0.08409 0.08640 0.08999 Alpha virt. eigenvalues -- 0.10245 0.10358 0.10740 0.11024 0.11959 Alpha virt. eigenvalues -- 0.12317 0.12568 0.13106 0.13858 0.14389 Alpha virt. eigenvalues -- 0.14997 0.15172 0.15440 0.15570 0.16273 Alpha virt. eigenvalues -- 0.16572 0.17052 0.17583 0.17760 0.18123 Alpha virt. eigenvalues -- 0.18310 0.18937 0.19216 0.20003 0.20265 Alpha virt. eigenvalues -- 0.20535 0.21011 0.21970 0.22070 0.22362 Alpha virt. eigenvalues -- 0.22865 0.23064 0.23301 0.23823 0.24242 Alpha virt. eigenvalues -- 0.24792 0.25327 0.25658 0.26224 0.26547 Alpha virt. eigenvalues -- 0.26906 0.27376 0.28040 0.28604 0.28674 Alpha virt. eigenvalues -- 0.29094 0.29540 0.29878 0.30022 0.30503 Alpha virt. eigenvalues -- 0.30708 0.31688 0.32509 0.32698 0.33072 Alpha virt. eigenvalues -- 0.33257 0.33578 0.34964 0.35394 0.35727 Alpha virt. eigenvalues -- 0.37321 0.37836 0.39085 0.39361 0.40456 Alpha virt. eigenvalues -- 0.41183 0.42120 0.43092 0.43762 0.44687 Alpha virt. eigenvalues -- 0.45363 0.46655 0.47203 0.47941 0.49938 Alpha virt. eigenvalues -- 0.50080 0.50704 0.51766 0.52167 0.53146 Alpha virt. eigenvalues -- 0.54312 0.54653 0.56203 0.57235 0.57525 Alpha virt. eigenvalues -- 0.58593 0.59084 0.59913 0.60479 0.60984 Alpha virt. eigenvalues -- 0.61348 0.62451 0.63051 0.63626 0.64292 Alpha virt. eigenvalues -- 0.64563 0.64721 0.65901 0.66679 0.66996 Alpha virt. eigenvalues -- 0.67669 0.67983 0.68835 0.69676 0.70121 Alpha virt. eigenvalues -- 0.70823 0.71357 0.71937 0.72480 0.72999 Alpha virt. eigenvalues -- 0.73384 0.75282 0.76725 0.77160 0.77739 Alpha virt. eigenvalues -- 0.78593 0.79285 0.80162 0.81627 0.82585 Alpha virt. eigenvalues -- 0.82710 0.84430 0.85629 0.86327 0.87578 Alpha virt. eigenvalues -- 0.88598 0.89148 0.90215 0.90911 0.92691 Alpha virt. eigenvalues -- 0.93673 0.95395 0.96302 0.96566 0.97349 Alpha virt. eigenvalues -- 0.99180 0.99825 1.00815 1.01339 1.02903 Alpha virt. eigenvalues -- 1.03559 1.04760 1.06405 1.06738 1.08526 Alpha virt. eigenvalues -- 1.09490 1.09849 1.10411 1.11349 1.12444 Alpha virt. eigenvalues -- 1.12761 1.14013 1.14914 1.16495 1.17227 Alpha virt. eigenvalues -- 1.19129 1.19871 1.20807 1.21220 1.21904 Alpha virt. eigenvalues -- 1.22720 1.23299 1.23953 1.25395 1.26353 Alpha virt. eigenvalues -- 1.27972 1.28574 1.31037 1.31856 1.32777 Alpha virt. eigenvalues -- 1.33104 1.34136 1.35609 1.36769 1.37468 Alpha virt. eigenvalues -- 1.38724 1.40186 1.41174 1.43594 1.44286 Alpha virt. eigenvalues -- 1.46431 1.47103 1.47609 1.49541 1.50775 Alpha virt. eigenvalues -- 1.51592 1.54389 1.55355 1.57577 1.58841 Alpha virt. eigenvalues -- 1.61053 1.62082 1.63173 1.63431 1.66513 Alpha virt. eigenvalues -- 1.68063 1.68674 1.71821 1.72538 1.74505 Alpha virt. eigenvalues -- 1.75392 1.75748 1.78153 1.79679 1.80205 Alpha virt. eigenvalues -- 1.82902 1.83367 1.84352 1.85645 1.86177 Alpha virt. eigenvalues -- 1.88358 1.91878 1.93542 1.96124 1.96320 Alpha virt. eigenvalues -- 1.98803 1.99547 2.00536 2.01794 2.03289 Alpha virt. eigenvalues -- 2.04196 2.06297 2.09612 2.13581 2.16074 Alpha virt. eigenvalues -- 2.18346 2.20147 2.21035 2.21410 2.21977 Alpha virt. eigenvalues -- 2.23111 2.25056 2.26314 2.28889 2.31080 Alpha virt. eigenvalues -- 2.32257 2.33307 2.34899 2.36050 2.37282 Alpha virt. eigenvalues -- 2.39980 2.41004 2.42626 2.43938 2.45892 Alpha virt. eigenvalues -- 2.46835 2.47908 2.51188 2.51829 2.53061 Alpha virt. eigenvalues -- 2.56143 2.56859 2.58474 2.61430 2.63499 Alpha virt. eigenvalues -- 2.64491 2.66868 2.69712 2.71619 2.73157 Alpha virt. eigenvalues -- 2.75606 2.76483 2.79968 2.80505 2.85498 Alpha virt. eigenvalues -- 2.87178 2.88742 2.89611 2.90917 2.92411 Alpha virt. eigenvalues -- 2.94270 2.95290 2.96750 2.99075 3.03658 Alpha virt. eigenvalues -- 3.06496 3.08623 3.10424 3.12336 3.13433 Alpha virt. eigenvalues -- 3.16157 3.17632 3.19564 3.20796 3.23824 Alpha virt. eigenvalues -- 3.26479 3.27830 3.28706 3.29442 3.31042 Alpha virt. eigenvalues -- 3.32126 3.33833 3.34290 3.35038 3.35891 Alpha virt. eigenvalues -- 3.37039 3.38234 3.39216 3.41594 3.42732 Alpha virt. eigenvalues -- 3.43756 3.46260 3.47460 3.48462 3.49131 Alpha virt. eigenvalues -- 3.49585 3.50999 3.54174 3.55479 3.56501 Alpha virt. eigenvalues -- 3.58247 3.58517 3.59007 3.60308 3.60716 Alpha virt. eigenvalues -- 3.62058 3.63926 3.65022 3.66281 3.66799 Alpha virt. eigenvalues -- 3.67191 3.68710 3.69404 3.72099 3.73176 Alpha virt. eigenvalues -- 3.76158 3.77535 3.79096 3.80162 3.81797 Alpha virt. eigenvalues -- 3.82999 3.86243 3.88671 3.90829 3.93015 Alpha virt. eigenvalues -- 3.94256 3.96028 3.96835 3.99522 4.02493 Alpha virt. eigenvalues -- 4.05719 4.06419 4.10291 4.12316 4.14585 Alpha virt. eigenvalues -- 4.16893 4.18026 4.23664 4.24881 4.26134 Alpha virt. eigenvalues -- 4.28817 4.36599 4.41817 4.46036 4.49329 Alpha virt. eigenvalues -- 4.53489 4.67838 4.78913 4.81478 4.86296 Alpha virt. eigenvalues -- 5.03207 5.07165 5.10074 5.13909 5.25184 Alpha virt. eigenvalues -- 5.29820 5.33684 5.38382 5.42065 5.45327 Alpha virt. eigenvalues -- 5.47098 5.58017 5.64351 5.69636 5.75137 Alpha virt. eigenvalues -- 5.94334 6.96176 6.97381 7.01077 7.06526 Alpha virt. eigenvalues -- 7.07648 7.10361 7.12181 7.12606 7.14950 Alpha virt. eigenvalues -- 7.29060 7.32141 7.35261 7.45257 7.52485 Alpha virt. eigenvalues -- 7.53417 23.69429 23.89935 23.93117 23.97280 Alpha virt. eigenvalues -- 24.06780 24.07381 24.11614 24.14549 24.17103 Alpha virt. eigenvalues -- 24.22358 24.29264 35.64361 50.02554 50.06168 Alpha virt. eigenvalues -- 50.07187 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.958124 -5.194596 -1.671750 1.037778 0.162351 -0.905940 2 C -5.194596 12.739515 1.485656 -1.922774 -1.318718 0.858015 3 C -1.671750 1.485656 8.559158 0.273849 -1.167649 -0.107554 4 C 1.037778 -1.922774 0.273849 8.339493 -0.350970 -1.006921 5 C 0.162351 -1.318718 -1.167649 -0.350970 8.158422 -0.210390 6 C -0.905940 0.858015 -0.107554 -1.006921 -0.210390 7.754708 7 C 1.374665 -0.882724 -1.230828 -0.829312 -0.025707 0.087531 8 H 0.012066 -0.046969 0.018556 -0.003567 0.018453 -0.087173 9 H 0.011102 -0.003177 -0.010423 -0.015984 -0.028470 0.391107 10 O 0.009161 0.021959 0.031207 0.169530 0.212756 -0.407351 11 C 0.022752 0.000246 -0.033630 -0.141405 -0.084340 0.005336 12 O 0.020503 -0.087264 -0.289338 0.096363 0.164113 -0.009708 13 H 0.000291 -0.001186 -0.006789 0.010038 0.004685 -0.006560 14 H -0.001355 0.001173 0.017146 -0.005723 -0.001466 0.017332 15 H 0.014445 -0.045347 0.419622 -0.021989 -0.020873 -0.003007 16 O 0.161230 -0.232454 0.024844 0.092910 0.034561 -0.020436 17 C -0.112273 -0.142518 0.160479 0.077885 0.029384 -0.067132 18 C 0.448069 -0.463745 -0.210481 -0.011108 -0.015895 0.023437 19 N -0.002665 0.111264 0.073957 -0.013151 0.002967 0.031589 20 C -0.584641 0.301223 0.073311 -0.015547 0.011329 0.046259 21 H -0.020785 0.007557 -0.011715 -0.001584 0.000064 0.013496 22 H 0.014245 -0.019970 -0.004860 -0.001136 0.000176 0.006201 23 H 0.009030 -0.006187 0.002923 0.000792 -0.000091 -0.003042 24 H -0.002715 0.020807 0.005379 -0.000209 0.000130 -0.000062 25 H -0.052619 0.035753 0.008338 0.000450 0.000355 -0.000024 26 H -0.020716 0.047553 -0.001791 -0.007268 -0.000784 0.001425 27 H -0.007384 -0.040461 0.016296 0.005288 0.000522 -0.001375 28 H 0.503000 -0.196798 0.060506 0.027282 0.009228 -0.043732 7 8 9 10 11 12 1 C 1.374665 0.012066 0.011102 0.009161 0.022752 0.020503 2 C -0.882724 -0.046969 -0.003177 0.021959 0.000246 -0.087264 3 C -1.230828 0.018556 -0.010423 0.031207 -0.033630 -0.289338 4 C -0.829312 -0.003567 -0.015984 0.169530 -0.141405 0.096363 5 C -0.025707 0.018453 -0.028470 0.212756 -0.084340 0.164113 6 C 0.087531 -0.087173 0.391107 -0.407351 0.005336 -0.009708 7 C 7.537194 0.411356 -0.002315 -0.105360 0.015075 0.038199 8 H 0.411356 0.598517 -0.004952 -0.000511 0.000423 0.000277 9 H -0.002315 -0.004952 0.569260 -0.002433 0.001057 0.000078 10 O -0.105360 -0.000511 -0.002433 8.453322 0.217723 -0.023783 11 C 0.015075 0.000423 0.001057 0.217723 4.703088 0.234820 12 O 0.038199 0.000277 0.000078 -0.023783 0.234820 8.436094 13 H 0.000543 -0.000001 -0.000010 -0.042000 0.423784 -0.043279 14 H 0.000229 -0.000000 -0.000006 -0.065892 0.427978 -0.064249 15 H 0.005960 -0.000381 0.000094 0.000175 0.001161 -0.004230 16 O 0.021780 0.000499 0.000017 -0.000025 -0.000702 0.000722 17 C -0.134733 -0.000367 0.000101 -0.000269 0.000111 0.000580 18 C 0.183402 0.002962 0.000068 0.000132 0.000096 -0.000268 19 N -0.007538 0.000031 0.000145 0.000015 -0.000257 -0.000125 20 C -0.077998 -0.004473 0.000100 -0.000054 -0.000169 -0.000151 21 H 0.014188 0.003243 -0.000016 -0.000002 0.000010 0.000000 22 H 0.010544 0.000428 -0.000003 -0.000001 -0.000012 -0.000000 23 H -0.004957 0.000048 0.000000 -0.000000 0.000002 0.000000 24 H -0.003987 0.000004 0.000000 -0.000000 -0.000001 0.000000 25 H -0.004483 0.000063 0.000000 0.000000 0.000003 0.000000 26 H 0.001438 0.000002 -0.000000 0.000000 -0.000012 -0.000003 27 H -0.005742 0.000002 0.000000 -0.000000 0.000012 0.000001 28 H -0.044270 0.002150 0.000010 -0.000017 0.000068 0.000044 13 14 15 16 17 18 1 C 0.000291 -0.001355 0.014445 0.161230 -0.112273 0.448069 2 C -0.001186 0.001173 -0.045347 -0.232454 -0.142518 -0.463745 3 C -0.006789 0.017146 0.419622 0.024844 0.160479 -0.210481 4 C 0.010038 -0.005723 -0.021989 0.092910 0.077885 -0.011108 5 C 0.004685 -0.001466 -0.020873 0.034561 0.029384 -0.015895 6 C -0.006560 0.017332 -0.003007 -0.020436 -0.067132 0.023437 7 C 0.000543 0.000229 0.005960 0.021780 -0.134733 0.183402 8 H -0.000001 -0.000000 -0.000381 0.000499 -0.000367 0.002962 9 H -0.000010 -0.000006 0.000094 0.000017 0.000101 0.000068 10 O -0.042000 -0.065892 0.000175 -0.000025 -0.000269 0.000132 11 C 0.423784 0.427978 0.001161 -0.000702 0.000111 0.000096 12 O -0.043279 -0.064249 -0.004230 0.000722 0.000580 -0.000268 13 H 0.599193 -0.064794 -0.000008 0.000000 -0.000010 -0.000003 14 H -0.064794 0.622761 -0.000000 0.000002 0.000034 0.000001 15 H -0.000008 -0.000000 0.526709 -0.001436 -0.003639 0.002729 16 O 0.000000 0.000002 -0.001436 8.402653 0.142927 -0.089758 17 C -0.000010 0.000034 -0.003639 0.142927 5.363427 -0.010380 18 C -0.000003 0.000001 0.002729 -0.089758 -0.010380 5.529238 19 N 0.000000 -0.000009 0.001177 -0.003153 -0.104109 0.289441 20 C -0.000003 0.000015 -0.000028 0.041297 -0.005975 -0.303143 21 H -0.000000 0.000000 -0.000030 0.001095 -0.000325 0.005636 22 H -0.000000 0.000000 0.000004 -0.001869 -0.006152 0.027450 23 H -0.000000 0.000000 -0.000001 0.002817 0.011719 -0.075363 24 H 0.000000 -0.000000 -0.000012 0.005770 -0.019272 0.396181 25 H 0.000000 -0.000000 0.000001 0.002224 -0.063588 0.439120 26 H 0.000000 -0.000000 0.000480 -0.057822 0.414333 -0.047145 27 H 0.000000 -0.000000 -0.000127 -0.048975 0.481247 -0.060712 28 H 0.000000 -0.000000 -0.000360 -0.021590 0.021063 -0.000152 19 20 21 22 23 24 1 C -0.002665 -0.584641 -0.020785 0.014245 0.009030 -0.002715 2 C 0.111264 0.301223 0.007557 -0.019970 -0.006187 0.020807 3 C 0.073957 0.073311 -0.011715 -0.004860 0.002923 0.005379 4 C -0.013151 -0.015547 -0.001584 -0.001136 0.000792 -0.000209 5 C 0.002967 0.011329 0.000064 0.000176 -0.000091 0.000130 6 C 0.031589 0.046259 0.013496 0.006201 -0.003042 -0.000062 7 C -0.007538 -0.077998 0.014188 0.010544 -0.004957 -0.003987 8 H 0.000031 -0.004473 0.003243 0.000428 0.000048 0.000004 9 H 0.000145 0.000100 -0.000016 -0.000003 0.000000 0.000000 10 O 0.000015 -0.000054 -0.000002 -0.000001 -0.000000 -0.000000 11 C -0.000257 -0.000169 0.000010 -0.000012 0.000002 -0.000001 12 O -0.000125 -0.000151 0.000000 -0.000000 0.000000 0.000000 13 H 0.000000 -0.000003 -0.000000 -0.000000 -0.000000 0.000000 14 H -0.000009 0.000015 0.000000 0.000000 0.000000 -0.000000 15 H 0.001177 -0.000028 -0.000030 0.000004 -0.000001 -0.000012 16 O -0.003153 0.041297 0.001095 -0.001869 0.002817 0.005770 17 C -0.104109 -0.005975 -0.000325 -0.006152 0.011719 -0.019272 18 C 0.289441 -0.303143 0.005636 0.027450 -0.075363 0.396181 19 N 6.714449 0.348943 -0.057146 -0.087663 -0.027682 -0.040973 20 C 0.348943 5.167569 0.392629 0.422984 0.442845 -0.001939 21 H -0.057146 0.392629 0.598062 -0.026747 -0.036931 -0.000665 22 H -0.087663 0.422984 -0.026747 0.590723 -0.049622 0.001949 23 H -0.027682 0.442845 -0.036931 -0.049622 0.635924 -0.002632 24 H -0.040973 -0.001939 -0.000665 0.001949 -0.002632 0.599217 25 H -0.071164 -0.021461 0.011090 0.000222 -0.010319 -0.061197 26 H 0.004343 0.000499 0.000045 0.000136 -0.000219 -0.007724 27 H 0.007620 -0.002426 0.000257 -0.000020 -0.000501 0.004235 28 H -0.079287 0.011231 0.008061 -0.002152 0.003025 -0.001660 25 26 27 28 1 C -0.052619 -0.020716 -0.007384 0.503000 2 C 0.035753 0.047553 -0.040461 -0.196798 3 C 0.008338 -0.001791 0.016296 0.060506 4 C 0.000450 -0.007268 0.005288 0.027282 5 C 0.000355 -0.000784 0.000522 0.009228 6 C -0.000024 0.001425 -0.001375 -0.043732 7 C -0.004483 0.001438 -0.005742 -0.044270 8 H 0.000063 0.000002 0.000002 0.002150 9 H 0.000000 -0.000000 0.000000 0.000010 10 O 0.000000 0.000000 -0.000000 -0.000017 11 C 0.000003 -0.000012 0.000012 0.000068 12 O 0.000000 -0.000003 0.000001 0.000044 13 H 0.000000 0.000000 0.000000 0.000000 14 H -0.000000 -0.000000 -0.000000 -0.000000 15 H 0.000001 0.000480 -0.000127 -0.000360 16 O 0.002224 -0.057822 -0.048975 -0.021590 17 C -0.063588 0.414333 0.481247 0.021063 18 C 0.439120 -0.047145 -0.060712 -0.000152 19 N -0.071164 0.004343 0.007620 -0.079287 20 C -0.021461 0.000499 -0.002426 0.011231 21 H 0.011090 0.000045 0.000257 0.008061 22 H 0.000222 0.000136 -0.000020 -0.002152 23 H -0.010319 -0.000219 -0.000501 0.003025 24 H -0.061197 -0.007724 0.004235 -0.001660 25 H 0.692108 0.008192 -0.012300 0.011924 26 H 0.008192 0.614702 -0.058874 -0.001447 27 H -0.012300 -0.058874 0.618173 0.003703 28 H 0.011924 -0.001447 0.003703 0.648362 Mulliken charges: 1 1 C -0.181372 2 C 0.974167 3 C -0.484419 4 C 0.216990 5 C 0.415861 6 C -0.356030 7 C -0.342151 8 H 0.079313 9 H 0.094649 10 O -0.468282 11 C 0.206782 12 O -0.469399 13 H 0.126109 14 H 0.116824 15 H 0.128914 16 O -0.457127 17 C -0.032549 18 C -0.059808 19 N -0.091018 20 C -0.242227 21 H 0.100511 22 H 0.125144 23 H 0.108423 24 H 0.109376 25 H 0.087315 26 H 0.110655 27 H 0.101542 28 H 0.081808 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.099563 2 C 0.974167 3 C -0.355505 4 C 0.216990 5 C 0.415861 6 C -0.261382 7 C -0.262838 10 O -0.468282 11 C 0.449715 12 O -0.469399 16 O -0.457127 17 C 0.179648 18 C 0.136883 19 N -0.091018 20 C 0.091851 Electronic spatial extent (au): = 3818.5480 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5268 Y= 0.7979 Z= 0.1741 Tot= 1.7316 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.2209 YY= -88.5745 ZZ= -91.4779 XY= 2.8092 XZ= -2.6119 YZ= -2.2938 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.2035 YY= -5.1501 ZZ= -8.0534 XY= 2.8092 XZ= -2.6119 YZ= -2.2938 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2951 YYY= 1.5752 ZZZ= 3.8695 XYY= 2.9908 XXY= -26.2546 XXZ= 13.1122 XZZ= -6.5901 YZZ= -5.6314 YYZ= 0.9502 XYZ= -1.3982 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3552.4581 YYYY= -840.3927 ZZZZ= -199.9194 XXXY= 105.1479 XXXZ= -31.4568 YYYX= -39.0432 YYYZ= -7.5312 ZZZX= -11.6301 ZZZY= 3.6396 XXYY= -812.5120 XXZZ= -684.1713 YYZZ= -180.7682 XXYZ= -7.8202 YYXZ= 7.3426 ZZXY= 3.6192 N-N= 1.005931516160D+03 E-N=-3.663775938386D+03 KE= 7.051457505853D+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 -0.000027635 -0.016837719 -0.002353122 2 6 0.013731143 0.005153370 0.000987852 3 6 0.001007033 -0.000803981 0.001656999 4 6 -0.002669732 0.000338020 0.001107393 5 6 0.002523359 0.000586275 -0.000202852 6 6 -0.002372107 0.000370044 -0.001631269 7 6 0.001730343 -0.000897159 -0.000746522 8 1 -0.002678693 -0.000677647 0.001820432 9 1 0.000019451 -0.000091716 -0.000041322 10 8 -0.000970174 -0.000375873 0.000246109 11 6 0.000453263 -0.000039241 -0.000457330 12 8 -0.000230622 -0.000014733 0.000230385 13 1 -0.000052901 -0.000023996 0.000014180 14 1 -0.000052049 0.000032783 -0.000001942 15 1 -0.002483967 0.000079824 0.000211607 16 8 -0.016521753 0.007761318 0.005194836 17 6 -0.000276841 0.007978077 -0.003069817 18 6 0.076836209 -0.008781058 -0.014105052 19 7 0.050495968 -0.002902261 -0.048112326 20 6 -0.090583193 0.019397194 0.064572589 21 1 -0.020755223 0.000975623 -0.004387390 22 1 -0.018706509 -0.001122163 -0.003255437 23 1 -0.006119621 0.003545282 0.008304395 24 1 -0.000127793 0.000965393 -0.001245756 25 1 0.018740799 -0.006531775 -0.007282265 26 1 0.000403354 -0.000394074 0.000877506 27 1 -0.000579256 -0.000223761 0.000094114 28 1 -0.000732851 -0.007466048 0.001574006 ------------------------------------------------------------------- Cartesian Forces: Max 0.090583193 RMS 0.017672700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.107441995 RMS 0.016015517 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 0.17051 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 0.34094 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=-1.28569383D-01 EMin= 5.84341781D-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)= 0.09270832 RMS(Int)= 0.00382995 Iteration 2 RMS(Cart)= 0.00694998 RMS(Int)= 0.00038109 Iteration 3 RMS(Cart)= 0.00004614 RMS(Int)= 0.00038040 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00038040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84917 0.00319 0.00000 0.00452 0.00452 2.85369 R2 2.72471 -0.01108 0.00000 -0.01443 -0.01438 2.71033 R3 2.76039 0.02010 0.00000 0.02576 0.02641 2.78680 R4 2.07770 0.00559 0.00000 0.00756 0.00756 2.08525 R5 2.66144 -0.00086 0.00000 -0.00089 -0.00089 2.66056 R6 2.62591 0.00216 0.00000 0.00228 0.00228 2.62819 R7 2.59393 0.00129 0.00000 0.00131 0.00131 2.59524 R8 2.04586 -0.00224 0.00000 -0.00291 -0.00291 2.04295 R9 2.62344 -0.00124 0.00000 -0.00136 -0.00137 2.62207 R10 2.60014 -0.00001 0.00000 -0.00003 -0.00003 2.60011 R11 2.59575 -0.00001 0.00000 -0.00006 -0.00007 2.59568 R12 2.59938 -0.00015 0.00000 -0.00017 -0.00017 2.59921 R13 2.65325 -0.00201 0.00000 -0.00223 -0.00223 2.65102 R14 2.04474 -0.00004 0.00000 -0.00005 -0.00005 2.04469 R15 2.04220 0.00142 0.00000 0.00184 0.00184 2.04404 R16 2.70600 0.00014 0.00000 0.00021 0.00021 2.70621 R17 2.70653 -0.00028 0.00000 -0.00028 -0.00028 2.70625 R18 2.05807 0.00000 0.00000 0.00001 0.00001 2.05807 R19 2.07173 0.00002 0.00000 0.00003 0.00003 2.07175 R20 2.70551 -0.01258 0.00000 -0.01464 -0.01525 2.69026 R21 2.92965 -0.01660 0.00000 -0.02465 -0.02506 2.90459 R22 2.06502 -0.00002 0.00000 -0.00002 -0.00002 2.06500 R23 2.06670 0.00002 0.00000 0.00003 0.00003 2.06673 R24 2.77652 0.06445 0.00000 0.08299 0.08331 2.85983 R25 2.05786 0.00145 0.00000 0.00190 0.00190 2.05977 R26 2.06485 -0.00425 0.00000 -0.00566 -0.00566 2.05920 R27 2.64562 0.10744 0.00000 0.11570 0.11570 2.76132 R28 2.05980 0.00567 0.00000 0.00749 0.00749 2.06729 R29 2.05980 0.00488 0.00000 0.00644 0.00644 2.06624 R30 2.05980 -0.00728 0.00000 -0.00962 -0.00962 2.05019 A1 1.94303 -0.01665 0.00000 -0.03682 -0.03730 1.90573 A2 2.02359 -0.00581 0.00000 -0.01438 -0.01466 2.00892 A3 1.89920 0.00070 0.00000 -0.00080 -0.00037 1.89883 A4 1.85797 0.01057 0.00000 0.01665 0.01702 1.87499 A5 1.87782 0.00914 0.00000 0.02657 0.02610 1.90392 A6 1.85540 0.00417 0.00000 0.01439 0.01381 1.86921 A7 2.05693 0.00857 0.00000 0.01421 0.01421 2.07114 A8 2.12384 -0.00714 0.00000 -0.01192 -0.01192 2.11192 A9 2.10231 -0.00142 0.00000 -0.00227 -0.00227 2.10004 A10 2.04637 -0.00031 0.00000 -0.00042 -0.00042 2.04594 A11 2.11753 -0.00096 0.00000 -0.00222 -0.00222 2.11531 A12 2.11924 0.00127 0.00000 0.00265 0.00265 2.12190 A13 2.13050 0.00090 0.00000 0.00155 0.00155 2.13205 A14 2.23993 -0.00050 0.00000 -0.00077 -0.00077 2.23916 A15 1.91240 -0.00040 0.00000 -0.00079 -0.00079 1.91161 A16 2.12323 -0.00026 0.00000 -0.00055 -0.00055 2.12268 A17 1.91302 0.00086 0.00000 0.00138 0.00138 1.91440 A18 2.24660 -0.00061 0.00000 -0.00086 -0.00086 2.24574 A19 2.04270 -0.00041 0.00000 -0.00095 -0.00095 2.04175 A20 2.11980 0.00023 0.00000 0.00053 0.00053 2.12033 A21 2.12069 0.00018 0.00000 0.00042 0.00042 2.12111 A22 2.12125 0.00151 0.00000 0.00265 0.00265 2.12390 A23 2.07362 0.00220 0.00000 0.00513 0.00513 2.07875 A24 2.08826 -0.00371 0.00000 -0.00778 -0.00778 2.08049 A25 1.83760 -0.00063 0.00000 -0.00105 -0.00105 1.83656 A26 1.87740 -0.00003 0.00000 0.00005 0.00005 1.87745 A27 1.91016 -0.00007 0.00000 -0.00019 -0.00019 1.90997 A28 1.90857 -0.00001 0.00000 -0.00009 -0.00009 1.90848 A29 1.90984 0.00005 0.00000 0.00003 0.00003 1.90988 A30 1.90844 0.00003 0.00000 0.00011 0.00011 1.90855 A31 1.94806 0.00003 0.00000 0.00009 0.00009 1.94814 A32 1.83739 0.00018 0.00000 0.00034 0.00034 1.83774 A33 1.86869 0.01889 0.00000 0.02895 0.02890 1.89759 A34 1.82749 -0.00779 0.00000 -0.01447 -0.01506 1.81243 A35 1.89013 0.00266 0.00000 0.00245 0.00259 1.89272 A36 1.92043 0.00197 0.00000 0.00413 0.00437 1.92480 A37 1.97152 0.00507 0.00000 0.01008 0.01000 1.98152 A38 1.95536 -0.00133 0.00000 -0.00312 -0.00280 1.95256 A39 1.89689 -0.00057 0.00000 0.00075 0.00068 1.89757 A40 1.82374 0.01640 0.00000 0.02782 0.02812 1.85185 A41 1.97927 -0.00113 0.00000 -0.00610 -0.00665 1.97262 A42 1.92563 -0.02021 0.00000 -0.04532 -0.04547 1.88016 A43 1.94008 -0.00850 0.00000 -0.01081 -0.01068 1.92940 A44 1.90411 0.00931 0.00000 0.02993 0.03029 1.93440 A45 1.88982 0.00441 0.00000 0.00575 0.00525 1.89506 A46 1.76002 -0.03331 0.00000 -0.04372 -0.04417 1.71584 A47 2.05687 -0.01051 0.00000 -0.01400 -0.01613 2.04074 A48 1.57711 0.08541 0.00000 0.21700 0.21704 1.79415 A49 1.81584 0.02593 0.00000 0.05712 0.05633 1.87217 A50 1.80371 0.02162 0.00000 0.04646 0.04576 1.84947 A51 2.10364 0.00089 0.00000 0.00221 0.00198 2.10563 A52 1.91063 -0.01748 0.00000 -0.03891 -0.04039 1.87024 A53 1.91063 -0.01531 0.00000 -0.03219 -0.03249 1.87815 A54 1.91063 -0.01516 0.00000 -0.03380 -0.03393 1.87671 D1 0.13963 -0.00145 0.00000 -0.00781 -0.00722 0.13241 D2 -3.01739 -0.00115 0.00000 -0.00645 -0.00587 -3.02326 D3 -1.98752 0.00230 0.00000 0.01075 0.01013 -1.97739 D4 1.13865 0.00261 0.00000 0.01210 0.01148 1.15013 D5 2.20629 0.00026 0.00000 0.00230 0.00234 2.20863 D6 -0.95073 0.00056 0.00000 0.00366 0.00369 -0.94703 D7 -2.74838 0.00879 0.00000 0.04105 0.04114 -2.70724 D8 -0.52781 -0.00211 0.00000 0.01019 0.01020 -0.51761 D9 1.45534 0.01190 0.00000 0.04684 0.04755 1.50289 D10 2.88521 -0.03353 0.00000 -0.07893 -0.07837 2.80684 D11 -1.71851 0.04437 0.00000 0.14479 0.14425 -1.57426 D12 0.71349 -0.01609 0.00000 -0.03395 -0.03314 0.68036 D13 2.39295 0.06181 0.00000 0.18977 0.18948 2.58244 D14 -1.28496 -0.03322 0.00000 -0.07837 -0.07801 -1.36297 D15 0.39450 0.04468 0.00000 0.14534 0.14461 0.53911 D16 3.13507 -0.00016 0.00000 -0.00046 -0.00045 3.13462 D17 -0.01683 0.00007 0.00000 0.00042 0.00043 -0.01640 D18 0.00870 -0.00040 0.00000 -0.00171 -0.00170 0.00700 D19 3.13999 -0.00018 0.00000 -0.00082 -0.00083 3.13916 D20 -3.13360 0.00003 0.00000 0.00027 0.00028 -3.13332 D21 -0.00337 0.00019 0.00000 0.00093 0.00094 -0.00243 D22 -0.00783 0.00043 0.00000 0.00180 0.00180 -0.00603 D23 3.12240 0.00059 0.00000 0.00246 0.00246 3.12486 D24 -0.00498 0.00014 0.00000 0.00064 0.00065 -0.00433 D25 3.10466 0.00008 0.00000 0.00030 0.00030 3.10496 D26 -3.13625 -0.00007 0.00000 -0.00021 -0.00021 -3.13645 D27 -0.02661 -0.00013 0.00000 -0.00055 -0.00055 -0.02716 D28 0.00012 0.00008 0.00000 0.00036 0.00035 0.00047 D29 3.11623 -0.00019 0.00000 -0.00070 -0.00071 3.11552 D30 -3.11488 0.00015 0.00000 0.00065 0.00065 -3.11423 D31 0.00123 -0.00013 0.00000 -0.00041 -0.00041 0.00082 D32 2.99587 0.00007 0.00000 0.00044 0.00044 2.99630 D33 -0.17446 0.00003 0.00000 0.00017 0.00016 -0.17430 D34 0.00110 -0.00007 0.00000 -0.00031 -0.00031 0.00079 D35 -3.13871 -0.00029 0.00000 -0.00119 -0.00119 -3.13990 D36 -3.10972 0.00024 0.00000 0.00093 0.00093 -3.10879 D37 0.03365 0.00001 0.00000 0.00005 0.00005 0.03370 D38 0.17260 0.00010 0.00000 0.00037 0.00037 0.17298 D39 -2.99680 -0.00019 0.00000 -0.00077 -0.00077 -2.99757 D40 0.00277 -0.00018 0.00000 -0.00076 -0.00076 0.00201 D41 -3.12737 -0.00038 0.00000 -0.00151 -0.00150 -3.12887 D42 -3.14061 0.00004 0.00000 0.00013 0.00013 -3.14048 D43 0.01244 -0.00016 0.00000 -0.00062 -0.00062 0.01182 D44 -0.27857 0.00000 0.00000 -0.00015 -0.00015 -0.27872 D45 -2.35198 0.00000 0.00000 -0.00012 -0.00012 -2.35210 D46 1.79229 0.00001 0.00000 -0.00005 -0.00005 1.79225 D47 0.27928 0.00006 0.00000 0.00015 0.00015 0.27942 D48 2.35289 -0.00002 0.00000 -0.00003 -0.00003 2.35286 D49 -1.79167 0.00008 0.00000 0.00016 0.00017 -1.79150 D50 0.11951 -0.00603 0.00000 -0.01703 -0.01656 0.10295 D51 2.22731 -0.00299 0.00000 -0.01186 -0.01176 2.21555 D52 -1.98479 -0.00097 0.00000 -0.00711 -0.00684 -1.99162 D53 0.31942 0.00545 0.00000 0.00989 0.00945 0.32887 D54 2.43485 0.00525 0.00000 0.01161 0.01120 2.44604 D55 -1.72504 -0.00473 0.00000 -0.01861 -0.01856 -1.74360 D56 -1.73354 0.00442 0.00000 0.01063 0.01052 -1.72301 D57 0.38189 0.00422 0.00000 0.01235 0.01227 0.39416 D58 2.50519 -0.00576 0.00000 -0.01788 -0.01748 2.48771 D59 2.40035 0.00235 0.00000 0.00437 0.00415 2.40450 D60 -1.76741 0.00215 0.00000 0.00610 0.00590 -1.76151 D61 0.35589 -0.00783 0.00000 -0.02413 -0.02386 0.33204 D62 -0.61565 0.00649 0.00000 0.01325 0.01282 -0.60283 D63 -2.68352 0.00205 0.00000 -0.01558 -0.01656 -2.70008 D64 -2.75683 0.00232 0.00000 0.00921 0.00929 -2.74754 D65 1.45848 -0.00212 0.00000 -0.01962 -0.02009 1.43838 D66 1.44358 -0.00385 0.00000 -0.01036 -0.01007 1.43351 D67 -0.62429 -0.00829 0.00000 -0.03919 -0.03945 -0.66374 D68 0.37890 -0.00302 0.00000 -0.03234 -0.03360 0.34530 D69 2.37485 -0.00425 0.00000 -0.03592 -0.03602 2.33882 D70 -1.76993 -0.00550 0.00000 -0.04003 -0.04080 -1.81072 D71 2.16749 0.00412 0.00000 0.03391 0.03408 2.20156 D72 -2.11976 0.00289 0.00000 0.03034 0.03165 -2.08810 D73 0.01866 0.00165 0.00000 0.02623 0.02688 0.04554 Item Value Threshold Converged? Maximum Force 0.107442 0.000450 NO RMS Force 0.016016 0.000300 NO Maximum Displacement 0.520857 0.001800 NO RMS Displacement 0.095275 0.001200 NO Predicted change in Energy=-6.804198D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007290 -0.037158 -0.042675 2 6 0 0.006526 -0.021932 1.467293 3 6 0 1.247969 -0.011068 2.131296 4 6 0 1.225918 0.011174 3.504281 5 6 0 0.039541 0.027818 4.223661 6 6 0 -1.182763 0.022348 3.597039 7 6 0 -1.178878 -0.001848 2.194393 8 1 0 -2.121452 0.005128 1.663833 9 1 0 -2.106573 0.036916 4.160153 10 8 0 0.314559 0.014624 5.571263 11 6 0 1.727453 0.226786 5.668888 12 8 0 2.291236 -0.014183 4.374688 13 1 0 2.150781 -0.476108 6.385018 14 1 0 1.919381 1.265897 5.961016 15 1 0 2.177927 -0.028640 1.580287 16 8 0 1.331629 -0.216323 -0.524604 17 6 0 1.422017 0.329345 -1.836389 18 6 0 0.053550 0.994828 -2.053015 19 7 0 -0.545265 1.181281 -0.675735 20 6 0 -1.980729 1.207048 -0.947694 21 1 0 -2.445971 0.450977 -0.308424 22 1 0 -2.334625 2.182625 -0.603381 23 1 0 -2.355365 1.060559 -1.955276 24 1 0 0.121725 1.950314 -2.573074 25 1 0 -0.554232 0.316518 -2.651263 26 1 0 2.258026 1.032595 -1.861459 27 1 0 1.609020 -0.464421 -2.565136 28 1 0 -0.629713 -0.881981 -0.384008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510108 0.000000 3 C 2.510479 1.407905 0.000000 4 C 3.755534 2.374307 1.373343 0.000000 5 C 4.267088 2.757014 2.416568 1.387542 0.000000 6 C 3.825284 2.439710 2.838658 2.410492 1.373577 7 C 2.525538 1.390777 2.427685 2.738434 2.367141 8 H 2.717285 2.137206 3.401732 3.819970 3.350094 9 H 4.698537 3.423470 3.920653 3.396517 2.147074 10 O 5.623395 4.115676 3.564448 2.258982 1.375442 11 C 5.975028 4.547181 3.577854 2.232386 2.230990 12 O 4.979643 3.697689 2.474111 1.375919 2.257144 13 H 6.794497 5.384062 4.373270 3.064549 3.063126 14 H 6.438503 5.050848 4.092456 2.844427 2.843420 15 H 2.721994 2.174349 1.081083 2.147012 3.400486 16 O 1.434245 2.400279 2.665132 4.036688 4.926978 17 C 2.322639 3.611278 3.986063 5.353732 6.223051 18 C 2.260567 3.664503 4.466198 5.764162 6.350745 19 N 1.474712 2.518882 3.537910 4.688153 5.067204 20 C 2.502313 3.360318 4.624768 5.615406 5.675824 21 H 2.501212 3.064564 4.450945 5.311583 5.186196 22 H 3.264708 3.824755 5.012557 5.853678 5.794841 23 H 3.221255 4.297010 5.552699 6.613136 6.706817 24 H 3.220187 4.497509 5.219821 6.474083 7.063876 25 H 2.688673 4.170312 5.121338 6.415052 6.906554 26 H 3.095804 4.154740 4.248710 5.558751 6.554382 27 H 3.026189 4.361682 4.732056 6.100064 6.985222 28 H 1.103469 2.138177 3.257442 4.399987 4.744075 6 7 8 9 10 6 C 0.000000 7 C 1.402860 0.000000 8 H 2.149121 1.081660 0.000000 9 H 1.082005 2.174014 2.496568 0.000000 10 O 2.477821 3.692408 4.604590 2.802430 0.000000 11 C 3.578228 4.535543 5.559107 4.124571 1.432065 12 O 3.560160 4.098235 5.178892 4.403335 2.310816 13 H 4.374221 5.373351 6.385386 4.830971 2.067541 14 H 4.093666 5.039230 6.031887 4.578407 2.071966 15 H 3.919710 3.412622 4.300323 5.001695 4.404759 16 O 4.833950 3.706965 4.094149 5.816555 6.184445 17 C 6.033346 4.808487 4.991276 6.963834 7.496587 18 C 5.864921 4.533511 4.418721 6.647345 7.691459 19 N 4.472821 3.168422 3.056350 5.208942 6.412907 20 C 4.763912 3.460795 2.878278 5.241674 7.013346 21 H 4.126991 2.841596 2.047899 4.500535 6.510119 22 H 4.861801 3.732990 3.150745 5.229468 7.060073 23 H 5.768976 4.442137 3.777115 6.205499 8.054270 24 H 6.594621 5.313308 5.173680 7.345935 8.373428 25 H 6.286721 4.896113 4.601433 6.991662 8.273806 26 H 6.531066 5.415932 5.715172 7.503394 7.749753 27 H 6.782580 5.535293 5.658716 7.699772 8.252642 28 H 4.119758 2.779275 2.684380 4.865685 6.095966 11 12 13 14 15 11 C 0.000000 12 O 1.432086 0.000000 13 H 1.089086 2.067493 0.000000 14 H 1.096325 2.072032 1.807735 0.000000 15 H 4.121266 2.796735 4.825599 4.575310 0.000000 16 O 6.221926 4.996476 6.962857 6.678750 2.276403 17 C 7.512190 6.281006 8.292852 7.869182 3.517560 18 C 7.938491 6.880459 8.818302 8.232831 4.331437 19 N 6.806655 5.914529 7.737561 7.080121 3.737555 20 C 7.647920 6.933170 8.583185 7.933763 5.021159 21 H 7.293558 6.677502 8.172624 7.682856 5.017738 22 H 7.724451 7.141829 8.719258 7.875803 5.479163 23 H 8.688640 7.925555 9.603500 8.999072 5.851265 24 H 8.571980 7.539059 9.500105 8.748182 5.039308 25 H 8.627807 7.587492 9.465713 9.010629 5.048746 26 H 7.591901 6.323478 8.384037 7.833277 3.602534 27 H 8.263833 6.987796 8.966543 8.705492 4.206910 28 H 6.589624 5.650681 7.329092 7.167328 3.531216 16 17 18 19 20 16 O 0.000000 17 C 1.423624 0.000000 18 C 2.331612 1.537041 0.000000 19 N 2.344966 2.437850 1.513356 0.000000 20 C 3.629973 3.624752 2.324880 1.461226 0.000000 21 H 3.842172 4.160626 3.096285 2.069044 1.093965 22 H 4.382074 4.366614 3.035735 2.051764 1.093410 23 H 4.155861 3.849341 2.411793 2.219968 1.084912 24 H 3.217827 2.204768 1.089983 2.153179 2.759460 25 H 2.891897 2.137696 1.089680 2.156526 2.393760 26 H 2.050656 1.092749 2.213105 3.047374 4.339636 27 H 2.074191 1.093666 2.193436 3.304408 4.277409 28 H 2.075989 2.790397 2.602853 2.085494 2.550888 21 22 23 24 25 21 H 0.000000 22 H 1.760115 0.000000 23 H 1.758387 1.757010 0.000000 24 H 3.737609 3.157106 2.703575 0.000000 25 H 3.014241 3.293323 2.069318 1.769837 0.000000 26 H 4.987763 4.898752 4.614429 2.431539 3.007549 27 H 4.730080 5.138840 4.291136 2.836028 2.301509 28 H 2.254170 3.513782 3.036482 3.657672 2.565647 26 27 28 26 H 0.000000 27 H 1.776915 0.000000 28 H 3.766629 3.153347 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 1.713805 -0.041334 -0.473143 2 6 0 0.231995 0.218815 -0.342802 3 6 0 -0.627848 -0.872471 -0.114851 4 6 0 -1.968565 -0.601123 0.007297 5 6 0 -2.472144 0.688715 -0.082128 6 6 0 -1.651669 1.768689 -0.299363 7 6 0 -0.278985 1.509505 -0.428118 8 1 0 0.401248 2.335136 -0.588133 9 1 0 -2.046530 2.773786 -0.367187 10 8 0 -3.841593 0.661207 0.043143 11 6 0 -4.155245 -0.675378 0.450542 12 8 0 -3.004640 -1.487618 0.191227 13 1 0 -4.997723 -1.043797 -0.133073 14 1 0 -4.372743 -0.685995 1.525023 15 1 0 -0.246192 -1.881751 -0.048257 16 8 0 1.942869 -1.456790 -0.505892 17 6 0 3.267456 -1.715970 -0.053124 18 6 0 3.775990 -0.339293 0.403658 19 7 0 2.544495 0.515592 0.610629 20 6 0 3.056168 1.871268 0.422170 21 1 0 2.433945 2.350237 -0.339531 22 1 0 2.873465 2.395381 1.364227 23 1 0 4.093365 2.038165 0.151245 24 1 0 4.367813 -0.385282 1.317820 25 1 0 4.399176 0.065369 -0.393393 26 1 0 3.219505 -2.452693 0.752506 27 1 0 3.873140 -2.124608 -0.866922 28 1 0 2.071230 0.403971 -1.417386 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5414559 0.3312125 0.2830812 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 1002.9285807316 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= 2.14D-06 NBF= 483 NBsUse= 481 1.00D-06 EigRej= 8.58D-07 NBFU= 481 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385382/Gau-570433.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999995 0.002821 0.000672 -0.001604 Ang= 0.38 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) = -707.558714151 A.U. after 12 cycles NFock= 12 Conv=0.53D-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 -0.003678956 -0.010903180 0.005174116 2 6 0.007530921 0.003752774 0.002111707 3 6 -0.000078072 -0.000573850 0.001725384 4 6 -0.002562178 0.000478336 0.000628575 5 6 0.001863105 0.000576715 -0.000227266 6 6 -0.001987478 0.000373361 -0.000994916 7 6 0.001225580 -0.001198254 0.000027533 8 1 -0.001155478 -0.001059910 0.002422109 9 1 0.000008047 -0.000082926 0.000049031 10 8 -0.000509752 -0.000344940 0.000469981 11 6 0.000328352 -0.000098042 -0.000440321 12 8 0.000232907 -0.000054059 0.000406557 13 1 -0.000011770 -0.000007872 0.000033505 14 1 -0.000027528 0.000059604 0.000008924 15 1 -0.001602425 -0.000007179 0.000265230 16 8 -0.013604880 0.002654877 0.006019975 17 6 -0.005521939 0.008579341 0.001895844 18 6 0.017874670 0.008101497 0.002886649 19 7 0.028011627 -0.011098140 -0.054117216 20 6 -0.017914330 0.008658929 0.044912873 21 1 -0.007226864 0.002208456 -0.003253953 22 1 -0.006582902 -0.001516174 -0.001742125 23 1 0.009873834 -0.003258382 -0.007327149 24 1 -0.000731757 0.000666890 -0.000207905 25 1 -0.004873474 -0.001307241 -0.001668635 26 1 -0.000369483 0.000288446 0.000559940 27 1 -0.000396166 -0.000046770 -0.000113043 28 1 0.001886389 -0.004842306 0.000494595 ------------------------------------------------------------------- Cartesian Forces: Max 0.054117216 RMS 0.009501512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023377695 RMS 0.004321829 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= -4.28D-02 DEPred=-6.80D-02 R= 6.29D-01 TightC=F SS= 1.41D+00 RLast= 4.43D-01 DXNew= 5.0454D-01 1.3294D+00 Trust test= 6.29D-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 0.01281 0.01495 0.01542 Eigenvalues --- 0.01692 0.02075 0.02113 0.02156 0.02191 Eigenvalues --- 0.02224 0.02250 0.02305 0.02337 0.03619 Eigenvalues --- 0.03970 0.05320 0.05561 0.05783 0.06014 Eigenvalues --- 0.06379 0.06802 0.07571 0.08339 0.08432 Eigenvalues --- 0.08674 0.09110 0.10012 0.11063 0.11239 Eigenvalues --- 0.11698 0.11931 0.12439 0.15291 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16222 0.17672 Eigenvalues --- 0.21016 0.22446 0.23474 0.23674 0.24536 Eigenvalues --- 0.24835 0.24879 0.25764 0.26898 0.31525 Eigenvalues --- 0.33730 0.34094 0.34306 0.34394 0.34496 Eigenvalues --- 0.34516 0.34767 0.34809 0.34813 0.34919 Eigenvalues --- 0.34931 0.35675 0.35750 0.35910 0.36968 Eigenvalues --- 0.37070 0.39088 0.39332 0.39489 0.41889 Eigenvalues --- 0.42061 0.45017 0.46844 0.46857 0.48774 Eigenvalues --- 0.49605 0.49976 0.56137 RFO step: Lambda=-2.85369371D-02 EMin= 5.84598463D-03 Quartic linear search produced a step of 0.43483. Iteration 1 RMS(Cart)= 0.08216016 RMS(Int)= 0.00530771 Iteration 2 RMS(Cart)= 0.01097327 RMS(Int)= 0.00225014 Iteration 3 RMS(Cart)= 0.00009861 RMS(Int)= 0.00224944 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00224944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85369 0.00653 0.00197 0.02385 0.02581 2.87950 R2 2.71033 -0.01343 -0.00625 -0.03513 -0.04213 2.66820 R3 2.78680 0.00823 0.01148 0.01067 0.02404 2.81084 R4 2.08525 0.00249 0.00329 0.00503 0.00832 2.09357 R5 2.66056 -0.00053 -0.00039 -0.00087 -0.00126 2.65930 R6 2.62819 0.00257 0.00099 0.00595 0.00695 2.63513 R7 2.59524 0.00090 0.00057 0.00156 0.00213 2.59737 R8 2.04295 -0.00151 -0.00127 -0.00376 -0.00503 2.03793 R9 2.62207 -0.00140 -0.00059 -0.00341 -0.00400 2.61807 R10 2.60011 0.00043 -0.00001 0.00110 0.00109 2.60120 R11 2.59568 -0.00020 -0.00003 -0.00065 -0.00068 2.59500 R12 2.59921 0.00022 -0.00007 0.00063 0.00055 2.59976 R13 2.65102 -0.00094 -0.00097 -0.00140 -0.00237 2.64865 R14 2.04469 0.00002 -0.00002 0.00009 0.00007 2.04477 R15 2.04404 -0.00019 0.00080 -0.00177 -0.00097 2.04307 R16 2.70621 0.00010 0.00009 0.00036 0.00045 2.70667 R17 2.70625 -0.00029 -0.00012 -0.00059 -0.00071 2.70555 R18 2.05807 0.00002 0.00000 0.00008 0.00008 2.05816 R19 2.07175 0.00005 0.00001 0.00019 0.00020 2.07195 R20 2.69026 0.00275 -0.00663 0.02759 0.01985 2.71010 R21 2.90459 -0.00855 -0.01090 -0.01950 -0.03056 2.87402 R22 2.06500 -0.00011 -0.00001 -0.00040 -0.00040 2.06459 R23 2.06673 0.00004 0.00001 0.00013 0.00015 2.06688 R24 2.85983 -0.00302 0.03623 -0.07292 -0.03663 2.82320 R25 2.05977 0.00064 0.00083 0.00123 0.00206 2.06183 R26 2.05920 0.00445 -0.00246 0.01999 0.01754 2.07673 R27 2.76132 0.01551 0.05031 -0.02490 0.02541 2.78672 R28 2.06729 -0.00035 0.00326 -0.00576 -0.00250 2.06479 R29 2.06624 0.00023 0.00280 -0.00297 -0.00017 2.06607 R30 2.05019 0.00384 -0.00418 0.01994 0.01576 2.06594 A1 1.90573 -0.00037 -0.01622 0.01317 -0.00444 1.90128 A2 2.00892 0.00173 -0.00638 0.00047 -0.00841 2.00052 A3 1.89883 -0.00141 -0.00016 0.00801 0.00782 1.90665 A4 1.87499 -0.00692 0.00740 -0.07647 -0.06742 1.80757 A5 1.90392 0.00298 0.01135 -0.00278 0.00824 1.91216 A6 1.86921 0.00420 0.00600 0.05731 0.06301 1.93222 A7 2.07114 0.00501 0.00618 0.01680 0.02295 2.09409 A8 2.11192 -0.00232 -0.00518 -0.00485 -0.01005 2.10187 A9 2.10004 -0.00269 -0.00099 -0.01180 -0.01282 2.08722 A10 2.04594 0.00074 -0.00018 0.00438 0.00419 2.05013 A11 2.11531 -0.00097 -0.00097 -0.00527 -0.00624 2.10906 A12 2.12190 0.00023 0.00115 0.00095 0.00209 2.12399 A13 2.13205 0.00097 0.00067 0.00360 0.00427 2.13631 A14 2.23916 -0.00071 -0.00033 -0.00253 -0.00285 2.23631 A15 1.91161 -0.00026 -0.00034 -0.00115 -0.00149 1.91012 A16 2.12268 -0.00060 -0.00024 -0.00339 -0.00365 2.11903 A17 1.91440 0.00065 0.00060 0.00227 0.00287 1.91727 A18 2.24574 -0.00006 -0.00038 0.00092 0.00054 2.24628 A19 2.04175 -0.00024 -0.00042 -0.00146 -0.00189 2.03985 A20 2.12033 0.00007 0.00023 0.00036 0.00060 2.12093 A21 2.12111 0.00016 0.00018 0.00110 0.00129 2.12239 A22 2.12390 0.00182 0.00115 0.00875 0.00988 2.13378 A23 2.07875 0.00181 0.00223 0.01221 0.01444 2.09319 A24 2.08049 -0.00363 -0.00338 -0.02089 -0.02428 2.05621 A25 1.83656 -0.00047 -0.00046 -0.00192 -0.00237 1.83418 A26 1.87745 -0.00005 0.00002 0.00005 0.00007 1.87753 A27 1.90997 -0.00003 -0.00008 -0.00026 -0.00035 1.90962 A28 1.90848 -0.00000 -0.00004 -0.00014 -0.00017 1.90831 A29 1.90988 0.00003 0.00001 -0.00003 -0.00001 1.90987 A30 1.90855 0.00004 0.00005 0.00034 0.00038 1.90893 A31 1.94814 0.00001 0.00004 0.00003 0.00007 1.94822 A32 1.83774 0.00010 0.00015 0.00033 0.00047 1.83821 A33 1.89759 0.00449 0.01257 0.01494 0.02718 1.92477 A34 1.81243 0.00201 -0.00655 0.03514 0.02867 1.84110 A35 1.89272 -0.00036 0.00112 -0.01027 -0.01018 1.88253 A36 1.92480 -0.00094 0.00190 -0.00758 -0.00464 1.92015 A37 1.98152 -0.00075 0.00435 -0.01113 -0.00671 1.97481 A38 1.95256 -0.00061 -0.00122 -0.00817 -0.00952 1.94304 A39 1.89757 0.00064 0.00030 0.00256 0.00278 1.90035 A40 1.85185 -0.00452 0.01223 -0.07414 -0.06145 1.79040 A41 1.97262 0.00258 -0.00289 0.01662 0.01107 1.98369 A42 1.88016 0.00226 -0.01977 0.06614 0.04755 1.92771 A43 1.92940 0.00077 -0.00464 0.01479 0.01121 1.94062 A44 1.93440 0.00008 0.01317 -0.01871 -0.00558 1.92881 A45 1.89506 -0.00115 0.00228 -0.00481 -0.00344 1.89162 A46 1.71584 0.00544 -0.01921 0.10551 0.08605 1.80189 A47 2.04074 -0.00764 -0.00701 -0.03084 -0.05594 1.98479 A48 1.79415 0.01204 0.09438 0.07018 0.16613 1.96028 A49 1.87217 0.01488 0.02449 0.08155 0.10285 1.97502 A50 1.84947 0.01316 0.01990 0.07772 0.09437 1.94384 A51 2.10563 -0.02338 0.00086 -0.18315 -0.17944 1.92619 A52 1.87024 -0.00609 -0.01756 0.00052 -0.02557 1.84467 A53 1.87815 0.00047 -0.01413 0.01155 -0.00007 1.87807 A54 1.87671 0.00196 -0.01475 0.02731 0.01528 1.89199 D1 0.13241 -0.00279 -0.00314 -0.00166 -0.00370 0.12870 D2 -3.02326 -0.00243 -0.00255 0.00996 0.00857 -3.01469 D3 -1.97739 0.00530 0.00440 0.08749 0.09079 -1.88660 D4 1.15013 0.00566 0.00499 0.09911 0.10306 1.25319 D5 2.20863 -0.00023 0.00102 0.00734 0.00827 2.21690 D6 -0.94703 0.00013 0.00161 0.01896 0.02054 -0.92649 D7 -2.70724 0.00541 0.01789 0.08165 0.09833 -2.60891 D8 -0.51761 0.00281 0.00443 0.04081 0.04504 -0.47257 D9 1.50289 0.00558 0.02068 0.06587 0.08661 1.58950 D10 2.80684 -0.00532 -0.03408 -0.03726 -0.06962 2.73722 D11 -1.57426 0.00944 0.06272 0.09660 0.15706 -1.41720 D12 0.68036 -0.00082 -0.01441 0.00256 -0.01206 0.66829 D13 2.58244 0.01394 0.08239 0.13641 0.21462 2.79706 D14 -1.36297 -0.00292 -0.03392 0.01526 -0.01683 -1.37980 D15 0.53911 0.01183 0.06288 0.14912 0.20986 0.74897 D16 3.13462 -0.00019 -0.00020 -0.00365 -0.00371 3.13091 D17 -0.01640 0.00008 0.00019 0.00317 0.00345 -0.01296 D18 0.00700 -0.00055 -0.00074 -0.01524 -0.01590 -0.00890 D19 3.13916 -0.00028 -0.00036 -0.00842 -0.00874 3.13042 D20 -3.13332 0.00011 0.00012 0.00306 0.00332 -3.13000 D21 -0.00243 0.00039 0.00041 0.01052 0.01112 0.00869 D22 -0.00603 0.00054 0.00078 0.01510 0.01583 0.00980 D23 3.12486 0.00082 0.00107 0.02256 0.02363 -3.13470 D24 -0.00433 0.00023 0.00028 0.00656 0.00692 0.00259 D25 3.10496 0.00013 0.00013 0.00343 0.00360 3.10857 D26 -3.13645 -0.00003 -0.00009 -0.00024 -0.00025 -3.13671 D27 -0.02716 -0.00013 -0.00024 -0.00338 -0.00357 -0.03073 D28 0.00047 0.00010 0.00015 0.00276 0.00291 0.00338 D29 3.11552 -0.00020 -0.00031 -0.00453 -0.00485 3.11067 D30 -3.11423 0.00019 0.00028 0.00541 0.00572 -3.10851 D31 0.00082 -0.00010 -0.00018 -0.00187 -0.00204 -0.00122 D32 2.99630 0.00008 0.00019 0.00334 0.00353 2.99983 D33 -0.17430 0.00001 0.00007 0.00060 0.00065 -0.17365 D34 0.00079 -0.00012 -0.00013 -0.00341 -0.00355 -0.00277 D35 -3.13990 -0.00036 -0.00052 -0.00934 -0.00984 3.13344 D36 -3.10879 0.00022 0.00040 0.00538 0.00577 -3.10301 D37 0.03370 -0.00001 0.00002 -0.00055 -0.00051 0.03319 D38 0.17298 0.00009 0.00016 0.00214 0.00229 0.17527 D39 -2.99757 -0.00023 -0.00034 -0.00589 -0.00627 -3.00384 D40 0.00201 -0.00019 -0.00033 -0.00547 -0.00582 -0.00381 D41 -3.12887 -0.00050 -0.00065 -0.01314 -0.01369 3.14062 D42 -3.14048 0.00004 0.00006 0.00046 0.00047 -3.14001 D43 0.01182 -0.00027 -0.00027 -0.00721 -0.00740 0.00442 D44 -0.27872 -0.00002 -0.00007 -0.00157 -0.00164 -0.28036 D45 -2.35210 -0.00002 -0.00005 -0.00143 -0.00148 -2.35358 D46 1.79225 -0.00001 -0.00002 -0.00122 -0.00124 1.79101 D47 0.27942 0.00005 0.00006 0.00084 0.00092 0.28034 D48 2.35286 0.00001 -0.00001 0.00055 0.00054 2.35340 D49 -1.79150 0.00006 0.00007 0.00079 0.00087 -1.79063 D50 0.10295 0.00019 -0.00720 -0.00744 -0.01477 0.08818 D51 2.21555 0.00023 -0.00511 -0.00649 -0.01221 2.20334 D52 -1.99162 0.00023 -0.00297 -0.01405 -0.01762 -2.00924 D53 0.32887 0.00042 0.00411 -0.00192 -0.00005 0.32881 D54 2.44604 -0.00014 0.00487 -0.02356 -0.02041 2.42563 D55 -1.74360 0.00154 -0.00807 0.02526 0.01638 -1.72722 D56 -1.72301 -0.00002 0.00458 -0.00573 -0.00216 -1.72517 D57 0.39416 -0.00057 0.00534 -0.02737 -0.02251 0.37165 D58 2.48771 0.00110 -0.00760 0.02145 0.01427 2.50198 D59 2.40450 0.00018 0.00181 0.00586 0.00662 2.41112 D60 -1.76151 -0.00037 0.00256 -0.01578 -0.01374 -1.77525 D61 0.33204 0.00131 -0.01037 0.03304 0.02305 0.35508 D62 -0.60283 0.00002 0.00557 -0.00907 -0.00153 -0.60436 D63 -2.70008 0.00268 -0.00720 -0.03391 -0.04943 -2.74951 D64 -2.74754 -0.00071 0.00404 0.00893 0.01677 -2.73078 D65 1.43838 0.00195 -0.00874 -0.01591 -0.03113 1.40726 D66 1.43351 0.00017 -0.00438 0.01750 0.01739 1.45090 D67 -0.66374 0.00283 -0.01715 -0.00734 -0.03051 -0.69425 D68 0.34530 -0.00811 -0.01461 -0.10483 -0.12256 0.22274 D69 2.33882 -0.00213 -0.01566 -0.03075 -0.04085 2.29797 D70 -1.81072 -0.00452 -0.01774 -0.05547 -0.07215 -1.88287 D71 2.20156 0.00257 0.01482 0.05025 0.05961 2.26118 D72 -2.08810 0.00855 0.01376 0.12433 0.14132 -1.94678 D73 0.04554 0.00616 0.01169 0.09961 0.11003 0.15557 Item Value Threshold Converged? Maximum Force 0.023378 0.000450 NO RMS Force 0.004322 0.000300 NO Maximum Displacement 0.344398 0.001800 NO RMS Displacement 0.086449 0.001200 NO Predicted change in Energy=-1.038033D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030578 -0.143300 -0.087126 2 6 0 0.003375 -0.088212 1.435268 3 6 0 1.237406 -0.038869 2.109848 4 6 0 1.207388 0.022604 3.482615 5 6 0 0.021910 0.033750 4.199498 6 6 0 -1.196559 -0.020544 3.568540 7 6 0 -1.182769 -0.084113 2.168443 8 1 0 -2.133785 -0.128326 1.656105 9 1 0 -2.123337 -0.019456 4.127018 10 8 0 0.291799 0.059457 5.548255 11 6 0 1.699759 0.305063 5.642200 12 8 0 2.271150 0.042515 4.355972 13 1 0 2.136658 -0.369529 6.377217 14 1 0 1.868172 1.355508 5.907457 15 1 0 2.167062 -0.051385 1.563421 16 8 0 1.286609 -0.305142 -0.569242 17 6 0 1.425980 0.317814 -1.853461 18 6 0 0.100424 1.017358 -2.111496 19 7 0 -0.490427 1.110297 -0.742480 20 6 0 -1.957196 1.259342 -0.774579 21 1 0 -2.475630 0.548945 -0.126176 22 1 0 -2.264526 2.251084 -0.432029 23 1 0 -2.332199 1.113765 -1.791130 24 1 0 0.207158 2.004951 -2.562837 25 1 0 -0.536251 0.404673 -2.764928 26 1 0 2.272273 1.006821 -1.801600 27 1 0 1.631650 -0.438653 -2.616176 28 1 0 -0.651116 -1.003296 -0.407619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523768 0.000000 3 C 2.538776 1.407241 0.000000 4 C 3.781949 2.377722 1.374471 0.000000 5 C 4.290600 2.766981 2.418541 1.385425 0.000000 6 C 3.839072 2.448524 2.837658 2.405869 1.373216 7 C 2.533503 1.394453 2.421307 2.729705 2.364388 8 H 2.731769 2.148914 3.402766 3.810821 3.337984 9 H 4.706803 3.431203 3.919687 3.392751 2.147131 10 O 5.648235 4.125732 3.567420 2.259764 1.375735 11 C 6.001689 4.553094 3.579046 2.232940 2.229389 12 O 5.007354 3.700055 2.473929 1.376494 2.254692 13 H 6.821717 5.390074 4.373606 3.065294 3.062230 14 H 6.464264 5.055915 4.094385 2.844842 2.841277 15 H 2.749977 2.167792 1.078424 2.147034 3.399680 16 O 1.411953 2.389939 2.692739 4.065863 4.945219 17 C 2.335407 3.606161 3.983792 5.348705 6.220162 18 C 2.337169 3.716347 4.497564 5.788694 6.387667 19 N 1.487433 2.534334 3.527288 4.681568 5.083757 20 C 2.480293 3.247023 4.495637 5.446817 5.491846 21 H 2.541458 2.998256 4.374010 5.183148 5.021412 22 H 3.292804 3.755327 4.895769 5.687245 5.620979 23 H 3.127507 4.160444 5.411864 6.444509 6.526552 24 H 3.286433 4.517488 5.203133 6.440314 7.046213 25 H 2.779676 4.263305 5.206344 6.497541 6.996595 26 H 3.092785 4.101745 4.178976 5.479561 6.482605 27 H 3.040778 4.380444 4.759260 6.130906 7.019105 28 H 1.107871 2.159160 3.291547 4.431753 4.770111 6 7 8 9 10 6 C 0.000000 7 C 1.401608 0.000000 8 H 2.132467 1.081146 0.000000 9 H 1.082043 2.173676 2.473332 0.000000 10 O 2.478080 3.690271 4.589941 2.803396 0.000000 11 C 3.576974 4.530719 5.547327 4.125186 1.432306 12 O 3.556547 4.090339 5.169325 4.400884 2.310769 13 H 4.372732 5.367852 6.370538 4.830476 2.067537 14 H 4.093486 5.035969 6.024236 4.581772 2.072130 15 H 3.916044 3.404187 4.302534 4.998057 4.405429 16 O 4.834084 3.693454 4.084426 5.810698 6.208571 17 C 6.032437 4.810699 5.018767 6.962581 7.492564 18 C 5.917957 4.601923 4.527593 6.703667 7.721786 19 N 4.512462 3.221711 3.160383 5.258778 6.425690 20 C 4.591226 3.326557 2.804466 5.068390 6.817326 21 H 3.951110 2.708787 1.937028 4.305444 6.332253 22 H 4.722860 3.658661 3.168436 5.095115 6.863077 23 H 5.594855 4.293520 3.669549 6.029286 7.865336 24 H 6.608088 5.355473 5.275448 7.367740 8.341578 25 H 6.381977 4.999504 4.730934 7.085030 8.361450 26 H 6.475081 5.374820 5.714686 7.451386 7.670733 27 H 6.813538 5.562305 5.703262 7.729575 8.288622 28 H 4.131967 2.786332 2.687534 4.868091 6.122988 11 12 13 14 15 11 C 0.000000 12 O 1.431713 0.000000 13 H 1.089130 2.067196 0.000000 14 H 1.096430 2.072064 1.807902 0.000000 15 H 4.120906 2.796067 4.824393 4.575951 0.000000 16 O 6.255003 5.034672 6.998573 6.711453 2.321173 17 C 7.500671 6.272732 8.289847 7.842461 3.515764 18 C 7.948902 6.891336 8.839001 8.218448 4.349508 19 N 6.797754 5.895818 7.731852 7.060083 3.705257 20 C 7.447081 6.758855 8.400062 7.700149 4.918714 21 H 7.125132 6.548132 8.025640 7.478227 4.976919 22 H 7.509915 6.955220 8.520790 7.620390 5.377933 23 H 8.495003 7.754048 9.428294 8.773243 5.731835 24 H 8.511175 7.482054 9.449110 8.656017 5.009565 25 H 8.699969 7.662889 9.556287 9.049618 5.123523 26 H 7.498693 6.232622 8.294925 7.727512 3.529056 27 H 8.292077 7.017930 9.007826 8.713626 4.231510 28 H 6.621083 5.685522 7.362564 7.196594 3.568370 16 17 18 19 20 16 O 0.000000 17 C 1.434126 0.000000 18 C 2.352570 1.520868 0.000000 19 N 2.278451 2.352642 1.493971 0.000000 20 C 3.607221 3.673736 2.465706 1.474671 0.000000 21 H 3.883325 4.273112 3.285873 2.153131 1.092641 22 H 4.377634 4.402026 3.152091 2.131948 1.093318 23 H 4.074565 3.842047 2.455521 2.119387 1.093250 24 H 3.236690 2.198902 1.091073 2.144931 2.904863 25 H 2.940696 2.165332 1.098959 2.142499 2.590566 26 H 2.052190 1.092535 2.193872 2.960567 4.359696 27 H 2.080100 1.093744 2.172400 3.226949 4.376583 28 H 2.065992 2.854841 2.747918 2.145980 2.638187 21 22 23 24 25 21 H 0.000000 22 H 1.742237 0.000000 23 H 1.763992 1.773479 0.000000 24 H 3.905716 3.272636 2.799656 0.000000 25 H 3.277959 3.440724 2.162527 1.776059 0.000000 26 H 5.055618 4.899639 4.605725 2.416701 3.029585 27 H 4.903590 5.213959 4.336219 2.828996 2.330905 28 H 2.411952 3.632448 3.036789 3.798835 2.748176 26 27 28 26 H 0.000000 27 H 1.778574 0.000000 28 H 3.811818 3.226076 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 1.741609 -0.013446 -0.558066 2 6 0 0.243479 0.212796 -0.395921 3 6 0 -0.609022 -0.877691 -0.142134 4 6 0 -1.949380 -0.612940 0.007924 5 6 0 -2.468018 0.668353 -0.085372 6 6 0 -1.661303 1.750278 -0.339090 7 6 0 -0.291702 1.496631 -0.495170 8 1 0 0.357330 2.337556 -0.696362 9 1 0 -2.065500 2.750749 -0.419704 10 8 0 -3.834856 0.631283 0.066369 11 6 0 -4.126145 -0.703213 0.497378 12 8 0 -2.973353 -1.507077 0.224109 13 1 0 -4.976899 -1.087294 -0.063784 14 1 0 -4.321160 -0.701859 1.576325 15 1 0 -0.218135 -1.880305 -0.071637 16 8 0 1.995432 -1.402208 -0.580939 17 6 0 3.291698 -1.679716 -0.033764 18 6 0 3.814555 -0.343265 0.469783 19 7 0 2.568464 0.473692 0.578360 20 6 0 2.842797 1.921954 0.534393 21 1 0 2.223683 2.454775 -0.191323 22 1 0 2.641077 2.395180 1.499127 23 1 0 3.888753 2.103236 0.273035 24 1 0 4.328628 -0.407950 1.429984 25 1 0 4.503220 0.100287 -0.262824 26 1 0 3.168713 -2.419654 0.760589 27 1 0 3.943347 -2.095880 -0.807352 28 1 0 2.078489 0.440890 -1.510678 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5181231 0.3328401 0.2858002 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 1002.9112337249 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= 9.33D-07 NBFU= 481 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385382/Gau-570433.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999978 -0.002713 0.001176 -0.005938 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) = -707.571117594 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004895605 0.008716510 -0.001549881 2 6 -0.001622279 0.001767159 0.000776708 3 6 -0.001211948 0.000762201 -0.000803301 4 6 -0.000763387 0.000346977 -0.000312229 5 6 0.000510234 0.000314026 0.000513105 6 6 -0.000682632 0.000090904 -0.000311310 7 6 0.000264712 -0.001749361 0.000116107 8 1 0.000091156 -0.001415233 0.001013192 9 1 -0.000032818 -0.000042706 -0.000128341 10 8 -0.000129110 -0.000109640 -0.000297175 11 6 0.000398964 -0.000112440 -0.000208405 12 8 0.000621706 -0.000164708 0.000253821 13 1 -0.000001247 0.000040205 0.000027698 14 1 -0.000016295 0.000009884 -0.000018799 15 1 0.000614825 -0.000079877 -0.000583992 16 8 0.002447524 -0.005202515 -0.003081762 17 6 0.001627872 -0.000111337 0.001331239 18 6 -0.007133312 0.000091130 0.014052857 19 7 -0.003215502 -0.009479740 -0.007135982 20 6 0.000717733 0.005319865 0.000533064 21 1 0.003781446 -0.000731095 -0.002720213 22 1 0.001902956 0.000858879 -0.001957875 23 1 -0.002679003 -0.000143559 -0.000481471 24 1 -0.000006389 0.000163300 0.001260309 25 1 -0.000626131 0.000050063 -0.001377090 26 1 -0.000543971 -0.000002573 0.000299743 27 1 0.001111015 -0.000365925 0.000935871 28 1 -0.000321723 0.001179607 -0.000145889 ------------------------------------------------------------------- Cartesian Forces: Max 0.014052857 RMS 0.002765931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013096763 RMS 0.001762379 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=-1.04D-02 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 5.85D-01 DXNew= 8.4853D-01 1.7554D+00 Trust test= 1.19D+00 RLast= 5.85D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00597 0.00650 0.01260 0.01495 0.01532 Eigenvalues --- 0.01695 0.02075 0.02112 0.02154 0.02190 Eigenvalues --- 0.02224 0.02249 0.02305 0.02338 0.03085 Eigenvalues --- 0.03843 0.04542 0.05578 0.05778 0.05936 Eigenvalues --- 0.06278 0.07571 0.07617 0.07763 0.08272 Eigenvalues --- 0.08765 0.08924 0.10012 0.11180 0.11581 Eigenvalues --- 0.11699 0.11931 0.13000 0.15763 0.16000 Eigenvalues --- 0.16000 0.16000 0.16070 0.16455 0.17472 Eigenvalues --- 0.21358 0.22441 0.23447 0.23672 0.24509 Eigenvalues --- 0.24832 0.25131 0.26510 0.27237 0.31633 Eigenvalues --- 0.33735 0.34093 0.34124 0.34395 0.34496 Eigenvalues --- 0.34553 0.34788 0.34809 0.34860 0.34919 Eigenvalues --- 0.34934 0.35689 0.35750 0.35909 0.36969 Eigenvalues --- 0.37070 0.39090 0.39328 0.40208 0.41945 Eigenvalues --- 0.42030 0.45004 0.46835 0.46853 0.48780 Eigenvalues --- 0.49602 0.49967 0.53884 RFO step: Lambda=-4.23894431D-03 EMin= 5.97430077D-03 Quartic linear search produced a step of -0.06550. Iteration 1 RMS(Cart)= 0.12081744 RMS(Int)= 0.00382613 Iteration 2 RMS(Cart)= 0.00619383 RMS(Int)= 0.00026128 Iteration 3 RMS(Cart)= 0.00001336 RMS(Int)= 0.00026117 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87950 -0.00002 -0.00169 0.00373 0.00204 2.88154 R2 2.66820 0.00136 0.00276 -0.00076 0.00196 2.67016 R3 2.81084 -0.00199 -0.00157 -0.00474 -0.00629 2.80455 R4 2.09357 -0.00069 -0.00054 -0.00101 -0.00156 2.09201 R5 2.65930 -0.00140 0.00008 -0.00320 -0.00312 2.65618 R6 2.63513 0.00041 -0.00046 0.00174 0.00129 2.63643 R7 2.59737 -0.00054 -0.00014 -0.00085 -0.00099 2.59638 R8 2.03793 0.00083 0.00033 0.00150 0.00183 2.03976 R9 2.61807 -0.00027 0.00026 -0.00105 -0.00079 2.61728 R10 2.60120 0.00046 -0.00007 0.00103 0.00095 2.60215 R11 2.59500 0.00077 0.00004 0.00143 0.00148 2.59648 R12 2.59976 -0.00018 -0.00004 -0.00024 -0.00028 2.59949 R13 2.64865 0.00007 0.00015 0.00005 0.00022 2.64887 R14 2.04477 -0.00004 -0.00000 -0.00008 -0.00009 2.04468 R15 2.04307 -0.00050 0.00006 -0.00154 -0.00147 2.04160 R16 2.70667 0.00039 -0.00003 0.00093 0.00090 2.70756 R17 2.70555 -0.00023 0.00005 -0.00062 -0.00057 2.70497 R18 2.05816 -0.00001 -0.00001 -0.00001 -0.00001 2.05814 R19 2.07195 0.00000 -0.00001 0.00004 0.00003 2.07198 R20 2.71010 -0.00421 -0.00130 -0.00307 -0.00456 2.70554 R21 2.87402 0.00263 0.00200 0.00506 0.00699 2.88102 R22 2.06459 -0.00041 0.00003 -0.00114 -0.00112 2.06348 R23 2.06688 -0.00019 -0.00001 -0.00049 -0.00050 2.06638 R24 2.82320 -0.01310 0.00240 -0.04621 -0.04354 2.77966 R25 2.06183 -0.00037 -0.00013 -0.00077 -0.00090 2.06093 R26 2.07673 0.00115 -0.00115 0.00612 0.00497 2.08170 R27 2.78672 -0.00307 -0.00166 -0.00913 -0.01079 2.77593 R28 2.06479 -0.00293 0.00016 -0.00852 -0.00836 2.05644 R29 2.06607 -0.00037 0.00001 -0.00137 -0.00136 2.06471 R30 2.06594 0.00139 -0.00103 0.00666 0.00562 2.07157 A1 1.90128 -0.00177 0.00029 -0.00480 -0.00454 1.89674 A2 2.00052 0.00036 0.00055 0.00543 0.00602 2.00653 A3 1.90665 0.00063 -0.00051 0.00115 0.00059 1.90724 A4 1.80757 0.00292 0.00442 0.00425 0.00865 1.81622 A5 1.91216 -0.00126 -0.00054 -0.01385 -0.01437 1.89778 A6 1.93222 -0.00094 -0.00413 0.00653 0.00248 1.93470 A7 2.09409 -0.00439 -0.00150 -0.01297 -0.01455 2.07954 A8 2.10187 0.00421 0.00066 0.01453 0.01509 2.11696 A9 2.08722 0.00018 0.00084 -0.00152 -0.00077 2.08645 A10 2.05013 0.00043 -0.00027 0.00182 0.00152 2.05165 A11 2.10906 -0.00041 0.00041 -0.00256 -0.00215 2.10691 A12 2.12399 -0.00001 -0.00014 0.00076 0.00062 2.12461 A13 2.13631 0.00004 -0.00028 0.00045 0.00015 2.13646 A14 2.23631 -0.00038 0.00019 -0.00169 -0.00150 2.23481 A15 1.91012 0.00034 0.00010 0.00110 0.00120 1.91132 A16 2.11903 -0.00024 0.00024 -0.00124 -0.00102 2.11801 A17 1.91727 -0.00020 -0.00019 -0.00065 -0.00085 1.91642 A18 2.24628 0.00044 -0.00004 0.00155 0.00150 2.24778 A19 2.03985 -0.00007 0.00012 0.00002 0.00014 2.03999 A20 2.12093 0.00017 -0.00004 0.00065 0.00060 2.12153 A21 2.12239 -0.00010 -0.00008 -0.00071 -0.00080 2.12159 A22 2.13378 -0.00034 -0.00065 0.00028 -0.00041 2.13337 A23 2.09319 0.00099 -0.00095 0.00728 0.00628 2.09947 A24 2.05621 -0.00066 0.00159 -0.00751 -0.00598 2.05023 A25 1.83418 0.00013 0.00016 0.00008 0.00024 1.83442 A26 1.87753 0.00002 -0.00000 0.00003 0.00002 1.87755 A27 1.90962 0.00001 0.00002 -0.00003 -0.00001 1.90962 A28 1.90831 -0.00003 0.00001 -0.00014 -0.00014 1.90818 A29 1.90987 0.00000 0.00000 0.00024 0.00024 1.91010 A30 1.90893 0.00001 -0.00003 -0.00000 -0.00003 1.90891 A31 1.94822 -0.00001 -0.00000 -0.00008 -0.00008 1.94813 A32 1.83821 -0.00030 -0.00003 -0.00115 -0.00119 1.83702 A33 1.92477 -0.00347 -0.00178 -0.00359 -0.00579 1.91898 A34 1.84110 -0.00075 -0.00188 0.00389 0.00171 1.84281 A35 1.88253 -0.00004 0.00067 -0.00393 -0.00297 1.87956 A36 1.92015 -0.00026 0.00030 -0.00698 -0.00679 1.91336 A37 1.97481 -0.00010 0.00044 -0.00247 -0.00198 1.97284 A38 1.94304 0.00144 0.00062 0.00872 0.00942 1.95246 A39 1.90035 -0.00034 -0.00018 0.00014 -0.00008 1.90026 A40 1.79040 0.00312 0.00402 -0.00252 0.00171 1.79211 A41 1.98369 -0.00165 -0.00073 -0.00697 -0.00756 1.97613 A42 1.92771 0.00035 -0.00311 0.01830 0.01484 1.94255 A43 1.94062 -0.00170 -0.00073 -0.01446 -0.01555 1.92507 A44 1.92881 -0.00047 0.00037 0.00824 0.00856 1.93737 A45 1.89162 0.00042 0.00023 -0.00194 -0.00156 1.89006 A46 1.80189 -0.00116 -0.00564 0.01978 0.01344 1.81533 A47 1.98479 0.00557 0.00366 0.04663 0.05086 2.03565 A48 1.96028 -0.00220 -0.01088 0.01907 0.00637 1.96665 A49 1.97502 -0.00418 -0.00674 -0.01013 -0.01670 1.95832 A50 1.94384 -0.00197 -0.00618 0.00344 -0.00254 1.94130 A51 1.92619 0.00393 0.01175 -0.00811 0.00342 1.92961 A52 1.84467 0.00388 0.00168 0.02244 0.02465 1.86932 A53 1.87807 -0.00066 0.00000 -0.00558 -0.00582 1.87226 A54 1.89199 -0.00093 -0.00100 -0.00097 -0.00214 1.88984 D1 0.12870 0.00324 0.00024 0.16166 0.16183 0.29053 D2 -3.01469 0.00374 -0.00056 0.18755 0.18693 -2.82776 D3 -1.88660 0.00056 -0.00595 0.15631 0.15043 -1.73617 D4 1.25319 0.00105 -0.00675 0.18220 0.17553 1.42873 D5 2.21690 0.00103 -0.00054 0.14266 0.14211 2.35901 D6 -0.92649 0.00152 -0.00135 0.16856 0.16721 -0.75928 D7 -2.60891 -0.00010 -0.00644 0.04312 0.03672 -2.57219 D8 -0.47257 0.00106 -0.00295 0.04945 0.04633 -0.42624 D9 1.58950 0.00095 -0.00567 0.05285 0.04706 1.63657 D10 2.73722 -0.00028 0.00456 -0.02837 -0.02420 2.71302 D11 -1.41720 -0.00067 -0.01029 0.03383 0.02402 -1.39318 D12 0.66829 -0.00022 0.00079 -0.02815 -0.02756 0.64073 D13 2.79706 -0.00061 -0.01406 0.03406 0.02066 2.81772 D14 -1.37980 0.00008 0.00110 -0.01738 -0.01671 -1.39651 D15 0.74897 -0.00030 -0.01375 0.04483 0.03151 0.78048 D16 3.13091 0.00002 0.00024 0.00325 0.00329 3.13420 D17 -0.01296 0.00017 -0.00023 0.01004 0.00965 -0.00331 D18 -0.00890 -0.00048 0.00104 -0.02245 -0.02139 -0.03028 D19 3.13042 -0.00033 0.00057 -0.01565 -0.01502 3.11539 D20 -3.13000 -0.00002 -0.00022 -0.00332 -0.00376 -3.13377 D21 0.00869 0.00050 -0.00073 0.01647 0.01562 0.02431 D22 0.00980 0.00047 -0.00104 0.02246 0.02143 0.03122 D23 -3.13470 0.00099 -0.00155 0.04225 0.04081 -3.09389 D24 0.00259 0.00020 -0.00045 0.00910 0.00861 0.01119 D25 3.10857 0.00007 -0.00024 0.00341 0.00317 3.11174 D26 -3.13671 0.00004 0.00002 0.00224 0.00218 -3.13453 D27 -0.03073 -0.00009 0.00023 -0.00345 -0.00325 -0.03398 D28 0.00338 0.00012 -0.00019 0.00555 0.00537 0.00875 D29 3.11067 -0.00008 0.00032 -0.00418 -0.00383 3.10684 D30 -3.10851 0.00025 -0.00037 0.01034 0.00995 -3.09856 D31 -0.00122 0.00004 0.00013 0.00062 0.00075 -0.00047 D32 2.99983 0.00006 -0.00023 0.00351 0.00324 3.00307 D33 -0.17365 -0.00006 -0.00004 -0.00159 -0.00163 -0.17528 D34 -0.00277 -0.00015 0.00023 -0.00630 -0.00603 -0.00879 D35 3.13344 -0.00036 0.00064 -0.01492 -0.01428 3.11916 D36 -3.10301 0.00012 -0.00038 0.00548 0.00514 -3.09787 D37 0.03319 -0.00009 0.00003 -0.00314 -0.00311 0.03008 D38 0.17527 -0.00002 -0.00015 0.00059 0.00044 0.17570 D39 -3.00384 -0.00027 0.00041 -0.01012 -0.00971 -3.01355 D40 -0.00381 -0.00015 0.00038 -0.00773 -0.00739 -0.01120 D41 3.14062 -0.00066 0.00090 -0.02714 -0.02627 3.11435 D42 -3.14001 0.00007 -0.00003 0.00090 0.00086 -3.13915 D43 0.00442 -0.00045 0.00048 -0.01852 -0.01802 -0.01360 D44 -0.28036 -0.00006 0.00011 -0.00171 -0.00160 -0.28196 D45 -2.35358 -0.00008 0.00010 -0.00199 -0.00189 -2.35547 D46 1.79101 -0.00005 0.00008 -0.00178 -0.00170 1.78931 D47 0.28034 -0.00001 -0.00006 0.00182 0.00175 0.28210 D48 2.35340 0.00001 -0.00004 0.00192 0.00189 2.35529 D49 -1.79063 0.00001 -0.00006 0.00198 0.00192 -1.78871 D50 0.08818 -0.00021 0.00097 -0.03725 -0.03628 0.05189 D51 2.20334 -0.00075 0.00080 -0.04007 -0.03921 2.16412 D52 -2.00924 -0.00134 0.00115 -0.04617 -0.04485 -2.05410 D53 0.32881 0.00036 0.00000 0.01532 0.01575 0.34456 D54 2.42563 -0.00055 0.00134 -0.00730 -0.00564 2.41999 D55 -1.72722 -0.00093 -0.00107 -0.00107 -0.00199 -1.72921 D56 -1.72517 0.00094 0.00014 0.01897 0.01934 -1.70582 D57 0.37165 0.00002 0.00147 -0.00364 -0.00205 0.36960 D58 2.50198 -0.00035 -0.00093 0.00258 0.00160 2.50359 D59 2.41112 0.00037 -0.00043 0.01396 0.01370 2.42482 D60 -1.77525 -0.00055 0.00090 -0.00865 -0.00769 -1.78294 D61 0.35508 -0.00093 -0.00151 -0.00243 -0.00404 0.35105 D62 -0.60436 0.00083 0.00010 0.00870 0.00868 -0.59568 D63 -2.74951 -0.00397 0.00324 -0.07086 -0.06679 -2.81630 D64 -2.73078 0.00178 -0.00110 0.02574 0.02426 -2.70652 D65 1.40726 -0.00302 0.00204 -0.05382 -0.05121 1.35605 D66 1.45090 0.00270 -0.00114 0.03223 0.03083 1.48173 D67 -0.69425 -0.00210 0.00200 -0.04733 -0.04464 -0.73889 D68 0.22274 -0.00085 0.00803 -0.04439 -0.03651 0.18623 D69 2.29797 -0.00011 0.00268 -0.02006 -0.01812 2.27985 D70 -1.88287 0.00005 0.00473 -0.02446 -0.02021 -1.90308 D71 2.26118 -0.00007 -0.00390 0.02621 0.02307 2.28424 D72 -1.94678 0.00066 -0.00926 0.05054 0.04146 -1.90532 D73 0.15557 0.00082 -0.00721 0.04614 0.03936 0.19493 Item Value Threshold Converged? Maximum Force 0.013097 0.000450 NO RMS Force 0.001762 0.000300 NO Maximum Displacement 0.556277 0.001800 NO RMS Displacement 0.121940 0.001200 NO Predicted change in Energy=-2.645681D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085640 -0.173628 -0.087477 2 6 0 -0.045387 -0.122554 1.435981 3 6 0 1.192295 0.035163 2.083250 4 6 0 1.189505 0.085905 3.456256 5 6 0 0.026959 -0.025129 4.200838 6 6 0 -1.194335 -0.203667 3.597153 7 6 0 -1.207290 -0.256742 2.196496 8 1 0 -2.158996 -0.422695 1.712860 9 1 0 -2.101903 -0.311300 4.176334 10 8 0 0.327278 0.015302 5.542635 11 6 0 1.706777 0.397323 5.605125 12 8 0 2.268931 0.201387 4.303386 13 1 0 2.225668 -0.236200 6.323171 14 1 0 1.777906 1.457342 5.876214 15 1 0 2.105781 0.116462 1.514020 16 8 0 1.219027 -0.428885 -0.566250 17 6 0 1.414285 0.225383 -1.824664 18 6 0 0.127603 0.999691 -2.087746 19 7 0 -0.469134 1.099370 -0.746997 20 6 0 -1.903409 1.414118 -0.787332 21 1 0 -2.488581 0.747608 -0.156810 22 1 0 -2.094690 2.433034 -0.442380 23 1 0 -2.289901 1.318639 -1.808714 24 1 0 0.300938 1.994528 -2.499634 25 1 0 -0.535805 0.451525 -2.775427 26 1 0 2.289870 0.871026 -1.730650 27 1 0 1.606545 -0.520697 -2.600616 28 1 0 -0.749896 -0.999189 -0.408048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524846 0.000000 3 C 2.527601 1.405591 0.000000 4 C 3.775102 2.376956 1.373946 0.000000 5 C 4.292363 2.767519 2.417813 1.385007 0.000000 6 C 3.847935 2.448944 2.836360 2.405492 1.373998 7 C 2.545887 1.395138 2.419925 2.729290 2.365249 8 H 2.757182 2.152694 3.402642 3.809273 3.335640 9 H 4.718512 3.431387 3.918262 3.392588 2.148150 10 O 5.648394 4.125832 3.565949 2.258627 1.375589 11 C 5.995370 4.552154 3.577632 2.232082 2.229860 12 O 4.996431 3.699056 2.473010 1.376999 2.255718 13 H 6.814871 5.390290 4.372462 3.065385 3.063196 14 H 6.457436 5.053329 4.092934 2.843106 2.840848 15 H 2.729702 2.165812 1.079393 2.147738 3.400079 16 O 1.412989 2.387783 2.689964 4.055420 4.930433 17 C 2.329550 3.589361 3.918834 5.287542 6.188223 18 C 2.328782 3.702164 4.411473 5.718269 6.372337 19 N 1.484101 2.537332 3.450098 4.630932 5.098203 20 C 2.512970 3.279745 4.441299 5.416485 5.538916 21 H 2.574414 3.043578 4.367413 5.198117 5.090596 22 H 3.310125 3.776098 4.788827 5.611980 5.665989 23 H 3.169902 4.200348 5.377767 6.430070 6.579382 24 H 3.266320 4.482303 5.063246 6.317042 7.003599 25 H 2.796165 4.278556 5.173629 6.476438 7.015139 26 H 3.071542 4.058100 4.055758 5.360151 6.411428 27 H 3.049560 4.379671 4.734891 6.101442 7.000033 28 H 1.107047 2.159923 3.323937 4.457752 4.774320 6 7 8 9 10 6 C 0.000000 7 C 1.401722 0.000000 8 H 2.128170 1.080366 0.000000 9 H 1.081996 2.173262 2.466652 0.000000 10 O 2.479546 3.691280 4.587001 2.806130 0.000000 11 C 3.579048 4.531924 5.546743 4.129120 1.432782 12 O 3.557674 4.090596 5.167867 4.402634 2.310926 13 H 4.373631 5.367966 6.365142 4.831399 2.067940 14 H 4.097229 5.038829 6.030527 4.590273 2.072456 15 H 3.915698 3.403159 4.303319 4.997550 4.404889 16 O 4.817568 3.680953 4.074975 5.790899 6.189587 17 C 6.032005 4.824400 5.069756 6.975929 7.450021 18 C 5.959335 4.659968 4.657932 6.777027 7.696207 19 N 4.592980 3.323863 3.350106 5.375417 6.431869 20 C 4.726915 3.489927 3.112903 5.258750 6.855737 21 H 4.083166 2.861552 2.230225 4.477382 6.399141 22 H 4.907205 3.871182 3.578321 5.372517 6.894328 23 H 5.721982 4.437970 3.930758 6.205871 7.911424 24 H 6.651219 5.421864 5.444203 7.460498 8.282277 25 H 6.439932 5.066809 4.852188 7.166697 8.374088 26 H 6.456016 5.378147 5.772685 7.455067 7.581867 27 H 6.808655 5.567731 5.726691 7.728098 8.260530 28 H 4.107556 2.746650 2.610777 4.828838 6.131894 11 12 13 14 15 11 C 0.000000 12 O 1.431409 0.000000 13 H 1.089123 2.067096 0.000000 14 H 1.096444 2.071790 1.807857 0.000000 15 H 4.120100 2.795424 4.823554 4.575390 0.000000 16 O 6.245509 5.021244 6.965240 6.736137 2.326211 17 C 7.437532 6.187406 8.201135 7.807270 3.411282 18 C 7.876351 6.787426 8.756302 8.146018 4.203094 19 N 6.751067 5.814614 7.683292 7.003160 3.564897 20 C 7.411533 6.692873 8.386422 7.612936 4.801431 21 H 7.136079 6.544130 8.073548 7.423208 4.929319 22 H 7.427489 6.822297 8.459491 7.474865 5.180537 23 H 8.472736 7.706423 9.430558 8.696229 5.639841 24 H 8.379413 7.305438 9.301753 8.522020 4.784768 25 H 8.675584 7.618314 9.533267 9.011982 5.048723 26 H 7.374143 6.071116 8.129828 7.646585 3.336336 27 H 8.257542 6.973192 8.949761 8.706242 4.193500 28 H 6.644075 5.722963 7.399016 7.205295 3.618551 16 17 18 19 20 16 O 0.000000 17 C 1.431712 0.000000 18 C 2.355204 1.524570 0.000000 19 N 2.284320 2.339334 1.470932 0.000000 20 C 3.632512 3.673723 2.447006 1.468959 0.000000 21 H 3.911283 4.276309 3.261362 2.133126 1.088219 22 H 4.380256 4.370050 3.114529 2.124591 1.092598 23 H 4.112193 3.862182 2.454366 2.119083 1.096226 24 H 3.233233 2.196588 1.090595 2.113304 2.850965 25 H 2.955507 2.181270 1.101590 2.130417 2.597970 26 H 2.047511 1.091945 2.195329 2.937995 4.332250 27 H 2.072980 1.093481 2.182174 3.220087 4.399010 28 H 2.055951 2.861828 2.754435 2.144216 2.701574 21 22 23 24 25 21 H 0.000000 22 H 1.754241 0.000000 23 H 1.759072 1.773936 0.000000 24 H 3.850331 3.188042 2.765257 0.000000 25 H 3.279962 3.435055 2.182492 1.776812 0.000000 26 H 5.032475 4.829480 4.602255 2.410279 3.041707 27 H 4.934658 5.204003 4.380931 2.835695 2.359119 28 H 2.477387 3.686435 3.115414 3.800175 2.784761 26 27 28 26 H 0.000000 27 H 1.777826 0.000000 28 H 3.806200 3.254094 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 1.747029 0.053081 -0.574917 2 6 0 0.245420 0.265446 -0.416089 3 6 0 -0.570759 -0.832082 -0.092100 4 6 0 -1.917614 -0.601880 0.051831 5 6 0 -2.479278 0.651968 -0.123211 6 6 0 -1.710281 1.738651 -0.463260 7 6 0 -0.333957 1.519229 -0.612964 8 1 0 0.276059 2.361549 -0.905482 9 1 0 -2.148441 2.715327 -0.620852 10 8 0 -3.843338 0.578292 0.038520 11 6 0 -4.087218 -0.734016 0.559321 12 8 0 -2.909473 -1.515094 0.331803 13 1 0 -4.927397 -1.182713 0.031153 14 1 0 -4.276767 -0.667285 1.637192 15 1 0 -0.145507 -1.815259 0.040621 16 8 0 1.994449 -1.329274 -0.731172 17 6 0 3.257376 -1.668437 -0.148263 18 6 0 3.780665 -0.378920 0.474334 19 7 0 2.561867 0.434075 0.605524 20 6 0 2.850514 1.864689 0.772457 21 1 0 2.265178 2.484015 0.095673 22 1 0 2.625579 2.197735 1.788457 23 1 0 3.907966 2.070298 0.569402 24 1 0 4.242101 -0.529276 1.450996 25 1 0 4.514912 0.113514 -0.182851 26 1 0 3.082682 -2.457325 0.586230 27 1 0 3.929151 -2.048621 -0.922782 28 1 0 2.096925 0.581746 -1.482462 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4899667 0.3329804 0.2895671 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 1003.1046802021 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= 2.42D-06 NBF= 483 NBsUse= 481 1.00D-06 EigRej= 9.10D-07 NBFU= 481 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385382/Gau-570433.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999936 -0.011136 -0.000445 -0.002030 Ang= -1.30 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) = -707.574060247 A.U. after 12 cycles NFock= 12 Conv=0.52D-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 -0.000177021 0.004619689 0.001177467 2 6 -0.001791201 -0.000668413 0.000041437 3 6 -0.000159521 0.003085876 0.000220409 4 6 0.000330292 0.000376958 -0.000922248 5 6 -0.000156625 0.000016402 0.000577110 6 6 -0.000001820 0.000062507 0.000309364 7 6 0.001104487 -0.000972826 -0.001328885 8 1 -0.001140309 -0.000296406 -0.002075518 9 1 -0.000000709 -0.000039810 -0.000073711 10 8 -0.000239567 -0.000046633 -0.000244529 11 6 0.000376868 -0.000060499 -0.000144288 12 8 0.000063875 -0.000137961 0.000277595 13 1 -0.000064844 0.000022432 0.000034809 14 1 -0.000062341 -0.000005008 0.000009467 15 1 0.000174961 -0.000313482 -0.000039728 16 8 -0.000130565 -0.002688620 -0.003017584 17 6 0.001520446 -0.000271947 -0.000933527 18 6 -0.002191020 0.000724540 0.007336915 19 7 -0.000371593 -0.005060076 -0.001209906 20 6 0.002766779 0.001242603 0.000166896 21 1 0.000580014 -0.001609144 0.001788316 22 1 0.000867975 0.000251948 -0.000788526 23 1 -0.001368036 0.000030477 0.000650230 24 1 0.000631556 0.000163560 -0.001112917 25 1 0.000845292 -0.000507033 -0.001068758 26 1 -0.000241862 0.000856242 -0.000530753 27 1 0.000596066 0.000073637 0.000282170 28 1 -0.001761576 0.001150987 0.000618694 ------------------------------------------------------------------- Cartesian Forces: Max 0.007336915 RMS 0.001475561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006103559 RMS 0.001300584 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.94D-03 DEPred=-2.65D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 4.55D-01 DXNew= 1.4270D+00 1.3649D+00 Trust test= 1.11D+00 RLast= 4.55D-01 DXMaxT set to 1.36D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00362 0.00603 0.01260 0.01497 0.01581 Eigenvalues --- 0.01699 0.02073 0.02114 0.02159 0.02188 Eigenvalues --- 0.02227 0.02250 0.02308 0.02339 0.02770 Eigenvalues --- 0.03797 0.04469 0.05543 0.05770 0.05968 Eigenvalues --- 0.06253 0.07571 0.07731 0.07791 0.08371 Eigenvalues --- 0.08861 0.08930 0.10012 0.11228 0.11692 Eigenvalues --- 0.11700 0.11931 0.14445 0.15644 0.15975 Eigenvalues --- 0.15998 0.16000 0.16113 0.16797 0.17568 Eigenvalues --- 0.21842 0.22439 0.23508 0.23678 0.24435 Eigenvalues --- 0.24605 0.24857 0.26648 0.29170 0.31831 Eigenvalues --- 0.33725 0.34094 0.34304 0.34394 0.34496 Eigenvalues --- 0.34669 0.34789 0.34810 0.34919 0.34924 Eigenvalues --- 0.35584 0.35750 0.35755 0.36067 0.37010 Eigenvalues --- 0.37503 0.39321 0.39573 0.41728 0.41917 Eigenvalues --- 0.43923 0.45536 0.46841 0.47363 0.48765 Eigenvalues --- 0.49602 0.49979 0.55003 RFO step: Lambda=-4.23003076D-03 EMin= 3.62400143D-03 Quartic linear search produced a step of 0.56082. Iteration 1 RMS(Cart)= 0.15360028 RMS(Int)= 0.01638205 Iteration 2 RMS(Cart)= 0.05119435 RMS(Int)= 0.00073428 Iteration 3 RMS(Cart)= 0.00111289 RMS(Int)= 0.00033623 Iteration 4 RMS(Cart)= 0.00000059 RMS(Int)= 0.00033623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88154 -0.00336 0.00114 -0.01103 -0.00989 2.87165 R2 2.67016 0.00225 0.00110 0.00511 0.00602 2.67618 R3 2.80455 -0.00610 -0.00353 -0.02563 -0.02886 2.77569 R4 2.09201 0.00002 -0.00087 -0.00034 -0.00121 2.09080 R5 2.65618 -0.00011 -0.00175 -0.00149 -0.00323 2.65295 R6 2.63643 -0.00215 0.00073 -0.00519 -0.00446 2.63197 R7 2.59638 -0.00037 -0.00056 -0.00105 -0.00162 2.59477 R8 2.03976 0.00015 0.00103 0.00090 0.00192 2.04168 R9 2.61728 0.00087 -0.00044 0.00229 0.00185 2.61913 R10 2.60215 0.00016 0.00053 0.00086 0.00139 2.60354 R11 2.59648 0.00057 0.00083 0.00200 0.00283 2.59931 R12 2.59949 -0.00027 -0.00016 -0.00065 -0.00080 2.59868 R13 2.64887 0.00020 0.00012 0.00052 0.00065 2.64952 R14 2.04468 -0.00003 -0.00005 -0.00014 -0.00019 2.04449 R15 2.04160 0.00198 -0.00083 0.00622 0.00540 2.04699 R16 2.70756 0.00024 0.00050 0.00083 0.00133 2.70890 R17 2.70497 -0.00007 -0.00032 -0.00059 -0.00092 2.70405 R18 2.05814 -0.00002 -0.00001 -0.00007 -0.00008 2.05806 R19 2.07198 -0.00001 0.00001 -0.00000 0.00001 2.07199 R20 2.70554 -0.00056 -0.00256 0.00285 -0.00018 2.70536 R21 2.88102 -0.00011 0.00392 0.00482 0.00864 2.88966 R22 2.06348 0.00027 -0.00063 0.00060 -0.00002 2.06345 R23 2.06638 -0.00015 -0.00028 -0.00067 -0.00095 2.06543 R24 2.77966 -0.00270 -0.02442 -0.03463 -0.05859 2.72107 R25 2.06093 0.00067 -0.00051 0.00213 0.00163 2.06255 R26 2.08170 0.00041 0.00279 0.00475 0.00754 2.08924 R27 2.77593 -0.00285 -0.00605 -0.01780 -0.02386 2.75207 R28 2.05644 0.00171 -0.00469 0.00285 -0.00184 2.05460 R29 2.06471 -0.00017 -0.00076 -0.00151 -0.00227 2.06244 R30 2.07157 -0.00013 0.00315 0.00318 0.00633 2.07790 A1 1.89674 0.00347 -0.00255 0.04470 0.04227 1.93901 A2 2.00653 -0.00369 0.00337 -0.02249 -0.01975 1.98678 A3 1.90724 -0.00055 0.00033 -0.01547 -0.01537 1.89187 A4 1.81622 0.00060 0.00485 0.00084 0.00607 1.82229 A5 1.89778 -0.00013 -0.00806 0.00017 -0.00794 1.88985 A6 1.93470 0.00060 0.00139 -0.00418 -0.00300 1.93170 A7 2.07954 0.00328 -0.00816 0.01303 0.00478 2.08432 A8 2.11696 -0.00517 0.00847 -0.02056 -0.01219 2.10477 A9 2.08645 0.00190 -0.00043 0.00810 0.00761 2.09406 A10 2.05165 -0.00100 0.00085 -0.00466 -0.00381 2.04784 A11 2.10691 0.00053 -0.00121 0.00207 0.00085 2.10777 A12 2.12461 0.00047 0.00035 0.00262 0.00296 2.12757 A13 2.13646 -0.00017 0.00008 0.00002 0.00008 2.13654 A14 2.23481 0.00026 -0.00084 -0.00017 -0.00102 2.23379 A15 1.91132 -0.00009 0.00067 -0.00003 0.00065 1.91196 A16 2.11801 0.00019 -0.00057 0.00128 0.00069 2.11869 A17 1.91642 -0.00012 -0.00048 -0.00067 -0.00116 1.91527 A18 2.24778 -0.00007 0.00084 -0.00068 0.00014 2.24792 A19 2.03999 -0.00035 0.00008 -0.00139 -0.00131 2.03868 A20 2.12153 0.00024 0.00034 0.00140 0.00171 2.12323 A21 2.12159 0.00011 -0.00045 -0.00003 -0.00051 2.12108 A22 2.13337 -0.00055 -0.00023 -0.00308 -0.00335 2.13002 A23 2.09947 -0.00109 0.00352 -0.00627 -0.00283 2.09664 A24 2.05023 0.00164 -0.00335 0.00925 0.00580 2.05604 A25 1.83442 0.00011 0.00013 0.00058 0.00071 1.83513 A26 1.87755 0.00012 0.00001 0.00028 0.00029 1.87784 A27 1.90962 -0.00008 -0.00000 -0.00051 -0.00051 1.90910 A28 1.90818 -0.00009 -0.00008 -0.00084 -0.00092 1.90726 A29 1.91010 0.00004 0.00013 0.00093 0.00106 1.91116 A30 1.90891 0.00001 -0.00002 0.00019 0.00018 1.90908 A31 1.94813 0.00000 -0.00005 -0.00004 -0.00009 1.94805 A32 1.83702 -0.00001 -0.00067 -0.00030 -0.00097 1.83605 A33 1.91898 -0.00027 -0.00325 -0.00775 -0.01188 1.90710 A34 1.84281 -0.00217 0.00096 -0.00548 -0.00510 1.83771 A35 1.87956 0.00123 -0.00167 0.00955 0.00830 1.88787 A36 1.91336 0.00061 -0.00381 -0.00355 -0.00741 1.90595 A37 1.97284 -0.00034 -0.00111 -0.00856 -0.00965 1.96319 A38 1.95246 0.00094 0.00528 0.00865 0.01418 1.96664 A39 1.90026 -0.00026 -0.00005 -0.00058 -0.00066 1.89960 A40 1.79211 0.00171 0.00096 -0.00496 -0.00380 1.78831 A41 1.97613 -0.00089 -0.00424 -0.01190 -0.01627 1.95987 A42 1.94255 -0.00123 0.00832 0.00377 0.01184 1.95439 A43 1.92507 0.00015 -0.00872 0.00444 -0.00481 1.92026 A44 1.93737 0.00014 0.00480 0.01497 0.01978 1.95715 A45 1.89006 0.00018 -0.00087 -0.00534 -0.00606 1.88400 A46 1.81533 0.00022 0.00754 0.00940 0.01578 1.83111 A47 2.03565 -0.00235 0.02852 -0.00138 0.02524 2.06089 A48 1.96665 0.00251 0.00357 0.02967 0.03097 1.99762 A49 1.95832 -0.00274 -0.00937 -0.02427 -0.03368 1.92463 A50 1.94130 -0.00108 -0.00143 -0.00657 -0.00803 1.93327 A51 1.92961 0.00282 0.00192 0.01108 0.01300 1.94261 A52 1.86932 0.00142 0.01382 0.01561 0.02937 1.89868 A53 1.87226 0.00014 -0.00326 0.00345 0.00017 1.87243 A54 1.88984 -0.00052 -0.00120 0.00184 0.00065 1.89050 D1 0.29053 0.00146 0.09076 0.19736 0.28817 0.57869 D2 -2.82776 0.00091 0.10483 0.16888 0.27382 -2.55394 D3 -1.73617 0.00056 0.08436 0.17932 0.26378 -1.47239 D4 1.42873 0.00002 0.09844 0.15083 0.24944 1.67816 D5 2.35901 0.00301 0.07970 0.21467 0.29413 2.65314 D6 -0.75928 0.00247 0.09378 0.18618 0.27978 -0.47950 D7 -2.57219 0.00227 0.02059 0.02220 0.04238 -2.52981 D8 -0.42624 0.00007 0.02598 0.01937 0.04519 -0.38105 D9 1.63657 0.00101 0.02639 0.01506 0.04115 1.67772 D10 2.71302 0.00244 -0.01357 0.05065 0.03669 2.74972 D11 -1.39318 0.00433 0.01347 0.09552 0.10907 -1.28411 D12 0.64073 -0.00023 -0.01546 0.00734 -0.00842 0.63231 D13 2.81772 0.00166 0.01159 0.05221 0.06395 2.88167 D14 -1.39651 -0.00069 -0.00937 0.00865 -0.00106 -1.39757 D15 0.78048 0.00120 0.01767 0.05353 0.07131 0.85179 D16 3.13420 -0.00022 0.00185 -0.01808 -0.01644 3.11776 D17 -0.00331 -0.00045 0.00541 -0.02738 -0.02214 -0.02544 D18 -0.03028 0.00022 -0.01199 0.00951 -0.00246 -0.03274 D19 3.11539 -0.00001 -0.00843 0.00021 -0.00815 3.10724 D20 -3.13377 0.00035 -0.00211 0.01923 0.01697 -3.11680 D21 0.02431 0.00037 0.00876 0.02618 0.03482 0.05913 D22 0.03122 -0.00021 0.01202 -0.00943 0.00258 0.03381 D23 -3.09389 -0.00020 0.02289 -0.00248 0.02044 -3.07345 D24 0.01119 -0.00012 0.00483 -0.00461 0.00018 0.01137 D25 3.11174 -0.00024 0.00178 -0.01078 -0.00900 3.10275 D26 -3.13453 0.00011 0.00122 0.00479 0.00594 -3.12859 D27 -0.03398 -0.00000 -0.00182 -0.00139 -0.00324 -0.03722 D28 0.00875 -0.00005 0.00301 -0.00110 0.00192 0.01066 D29 3.10684 -0.00004 -0.00215 -0.00284 -0.00497 3.10187 D30 -3.09856 0.00004 0.00558 0.00406 0.00963 -3.08893 D31 -0.00047 0.00005 0.00042 0.00232 0.00274 0.00228 D32 3.00307 0.00008 0.00182 0.00347 0.00526 3.00833 D33 -0.17528 -0.00003 -0.00091 -0.00206 -0.00297 -0.17825 D34 -0.00879 0.00005 -0.00338 0.00155 -0.00180 -0.01059 D35 3.11916 0.00005 -0.00801 -0.00071 -0.00873 3.11043 D36 -3.09787 0.00004 0.00288 0.00363 0.00655 -3.09132 D37 0.03008 0.00004 -0.00174 0.00137 -0.00038 0.02970 D38 0.17570 -0.00007 0.00024 -0.00159 -0.00134 0.17436 D39 -3.01355 -0.00005 -0.00545 -0.00343 -0.00887 -3.02242 D40 -0.01120 0.00009 -0.00414 0.00384 -0.00032 -0.01152 D41 3.11435 0.00006 -0.01473 -0.00306 -0.01785 3.09650 D42 -3.13915 0.00010 0.00048 0.00609 0.00659 -3.13257 D43 -0.01360 0.00006 -0.01011 -0.00081 -0.01095 -0.02455 D44 -0.28196 -0.00000 -0.00090 0.00011 -0.00079 -0.28275 D45 -2.35547 -0.00008 -0.00106 -0.00088 -0.00194 -2.35741 D46 1.78931 0.00003 -0.00095 0.00004 -0.00092 1.78840 D47 0.28210 0.00000 0.00098 0.00107 0.00205 0.28414 D48 2.35529 -0.00000 0.00106 0.00113 0.00219 2.35748 D49 -1.78871 0.00004 0.00108 0.00181 0.00288 -1.78583 D50 0.05189 -0.00028 -0.02035 -0.02969 -0.04981 0.00209 D51 2.16412 -0.00121 -0.02199 -0.03774 -0.05958 2.10454 D52 -2.05410 -0.00047 -0.02516 -0.03489 -0.05974 -2.11384 D53 0.34456 -0.00016 0.00883 0.02845 0.03783 0.38240 D54 2.41999 0.00063 -0.00317 0.02483 0.02203 2.44202 D55 -1.72921 -0.00071 -0.00112 0.01195 0.01103 -1.71818 D56 -1.70582 -0.00012 0.01085 0.02490 0.03607 -1.66975 D57 0.36960 0.00067 -0.00115 0.02127 0.02027 0.38987 D58 2.50359 -0.00067 0.00090 0.00839 0.00927 2.51285 D59 2.42482 -0.00025 0.00769 0.02549 0.03341 2.45823 D60 -1.78294 0.00054 -0.00431 0.02187 0.01760 -1.76534 D61 0.35105 -0.00080 -0.00226 0.00899 0.00660 0.35765 D62 -0.59568 -0.00055 0.00487 -0.02311 -0.01825 -0.61393 D63 -2.81630 0.00066 -0.03746 -0.04682 -0.08429 -2.90058 D64 -2.70652 -0.00055 0.01361 -0.00852 0.00509 -2.70143 D65 1.35605 0.00066 -0.02872 -0.03222 -0.06095 1.29510 D66 1.48173 -0.00096 0.01729 -0.01446 0.00301 1.48473 D67 -0.73889 0.00025 -0.02503 -0.03817 -0.06303 -0.80192 D68 0.18623 0.00064 -0.02048 0.01620 -0.00497 0.18126 D69 2.27985 -0.00016 -0.01016 0.01499 0.00419 2.28404 D70 -1.90308 0.00036 -0.01134 0.02038 0.00836 -1.89473 D71 2.28424 0.00119 0.01294 0.05236 0.06595 2.35019 D72 -1.90532 0.00038 0.02325 0.05116 0.07511 -1.83021 D73 0.19493 0.00090 0.02208 0.05654 0.07927 0.27421 Item Value Threshold Converged? Maximum Force 0.006104 0.000450 NO RMS Force 0.001301 0.000300 NO Maximum Displacement 0.804462 0.001800 NO RMS Displacement 0.201193 0.001200 NO Predicted change in Energy=-3.007406D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113650 -0.228968 -0.111845 2 6 0 -0.057644 -0.196772 1.406393 3 6 0 1.143233 0.151018 2.044997 4 6 0 1.137885 0.194451 3.417391 5 6 0 0.009577 -0.102019 4.165705 6 6 0 -1.171784 -0.470780 3.565382 7 6 0 -1.181011 -0.518737 2.164167 8 1 0 -2.090010 -0.848398 1.675893 9 1 0 -2.046837 -0.730597 4.146139 10 8 0 0.308192 -0.026635 5.505936 11 6 0 1.613576 0.562619 5.566231 12 8 0 2.192634 0.465449 4.261321 13 1 0 2.226478 0.011333 6.277941 14 1 0 1.521402 1.618840 5.845699 15 1 0 2.030896 0.372309 1.470216 16 8 0 1.128204 -0.633507 -0.659293 17 6 0 1.355116 0.069050 -1.885852 18 6 0 0.132000 0.968619 -2.067613 19 7 0 -0.373783 1.080590 -0.724097 20 6 0 -1.721054 1.625584 -0.630556 21 1 0 -2.318896 1.035845 0.060024 22 1 0 -1.697023 2.659055 -0.280552 23 1 0 -2.229869 1.602500 -1.605054 24 1 0 0.397250 1.955676 -2.450548 25 1 0 -0.609866 0.524114 -2.756348 26 1 0 2.281237 0.638750 -1.785570 27 1 0 1.471314 -0.653389 -2.697755 28 1 0 -0.883167 -0.962880 -0.417376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519612 0.000000 3 C 2.525097 1.403880 0.000000 4 C 3.768439 2.372016 1.373091 0.000000 5 C 4.281207 2.761757 2.417976 1.385983 0.000000 6 C 3.834074 2.444918 2.838575 2.408112 1.375494 7 C 2.530505 1.392780 2.421752 2.730657 2.365863 8 H 2.736001 2.151223 3.404252 3.813091 3.341334 9 H 4.703113 3.427545 3.920279 3.395474 2.150426 10 O 5.637230 4.119350 3.564682 2.258162 1.375163 11 C 5.987527 4.546857 3.576273 2.231445 2.230702 12 O 4.992569 3.694984 2.472287 1.377735 2.257632 13 H 6.809061 5.384469 4.371584 3.066157 3.064155 14 H 6.448266 5.049483 4.091803 2.841241 2.840660 15 H 2.731946 2.165623 1.080411 2.149556 3.402408 16 O 1.416175 2.421576 2.815828 4.159923 4.981407 17 C 2.322324 3.592413 3.937409 5.309172 6.201700 18 C 2.306423 3.669171 4.313308 5.629957 6.325781 19 N 1.468832 2.504114 3.291402 4.496922 5.045363 20 C 2.508421 3.199543 4.187729 5.158251 5.383662 21 H 2.548019 2.906082 4.087710 4.891747 4.855217 22 H 3.297910 3.699877 4.445839 5.271220 5.505017 23 H 3.172118 4.126106 5.177595 6.208810 6.420448 24 H 3.240867 4.440265 4.901347 6.171155 6.939683 25 H 2.794058 4.260638 5.124985 6.424824 6.977862 26 H 3.047913 4.044390 4.025690 5.345602 6.413022 27 H 3.062543 4.403435 4.821660 6.182638 7.039017 28 H 1.106405 2.143488 3.377920 4.486591 4.747915 6 7 8 9 10 6 C 0.000000 7 C 1.402066 0.000000 8 H 2.134457 1.083221 0.000000 9 H 1.081897 2.173189 2.473430 0.000000 10 O 2.480593 3.691519 4.593027 2.809052 0.000000 11 C 3.581835 4.533552 5.553580 4.133727 1.433487 12 O 3.560922 4.092452 5.172203 4.406463 2.311350 13 H 4.374768 5.367970 6.367893 4.832833 2.068153 14 H 4.101172 5.042415 6.042917 4.597901 2.072416 15 H 3.918887 3.404684 4.302824 5.000487 4.406121 16 O 4.812931 3.649325 3.981982 5.760424 6.249061 17 C 6.032628 4.814570 5.039507 6.971201 7.466174 18 C 5.958386 4.673777 4.717279 6.800396 7.640696 19 N 4.630679 3.398755 3.525108 5.458819 6.364303 20 C 4.722535 3.563739 3.402414 5.336154 6.671147 21 H 3.984133 2.852880 2.492747 4.459895 6.139089 22 H 4.986276 4.042435 4.035386 5.586385 6.687097 23 H 5.670224 4.450480 4.097691 6.209111 7.724119 24 H 6.673902 5.468932 5.574658 7.530332 8.200191 25 H 6.424160 5.062135 4.870254 7.161250 8.331356 26 H 6.464294 5.378416 5.770714 7.469438 7.582989 27 H 6.800456 5.539968 5.643567 7.695598 8.309406 28 H 4.023409 2.636349 2.418956 4.715267 6.114042 11 12 13 14 15 11 C 0.000000 12 O 1.430923 0.000000 13 H 1.089081 2.067395 0.000000 14 H 1.096450 2.071501 1.807774 0.000000 15 H 4.121616 2.797339 4.825223 4.578021 0.000000 16 O 6.357944 5.152976 7.053173 6.895114 2.522167 17 C 7.472882 6.216616 8.210367 7.887103 3.436836 18 C 7.786879 6.674939 8.657454 8.060629 4.059264 19 N 6.617108 5.640859 7.545410 6.858838 3.331539 20 C 7.116869 6.371290 8.118877 7.242614 4.478958 21 H 6.782816 6.191135 7.769977 6.968630 4.620563 22 H 7.038465 6.369454 8.088147 6.997947 4.710814 23 H 8.202485 7.434096 9.194153 8.341824 5.396737 24 H 8.227321 7.105868 9.127599 8.378836 4.533016 25 H 8.614552 7.556793 9.482941 8.929498 4.986031 26 H 7.382449 6.050023 8.088069 7.731378 3.276249 27 H 8.354184 7.085256 9.031902 8.840597 4.328645 28 H 6.660663 5.778484 7.446224 7.188417 3.719878 16 17 18 19 20 16 O 0.000000 17 C 1.431615 0.000000 18 C 2.354272 1.529142 0.000000 19 N 2.279977 2.315595 1.439927 0.000000 20 C 3.636288 3.668977 2.435271 1.456334 0.000000 21 H 3.897005 4.268429 3.246267 2.097692 1.087248 22 H 4.355033 4.312849 3.065369 2.106952 1.091395 23 H 4.143772 3.909276 2.488813 2.119795 1.099578 24 H 3.232144 2.189919 1.091457 2.083483 2.812214 25 H 2.959495 2.196815 1.105579 2.120246 2.639501 26 H 2.053441 1.091932 2.192620 2.893282 4.280915 27 H 2.067232 1.092980 2.195849 3.210357 4.433762 28 H 2.052468 2.869009 2.735788 2.128220 2.729037 21 22 23 24 25 21 H 0.000000 22 H 1.771307 0.000000 23 H 1.761110 1.776101 0.000000 24 H 3.811366 3.096709 2.782328 0.000000 25 H 3.333857 3.445206 2.261152 1.776842 0.000000 26 H 4.972437 4.708850 4.616436 2.392884 3.051889 27 H 4.982424 5.182037 4.470099 2.832304 2.391914 28 H 2.506816 3.714766 3.131351 3.780374 2.785074 26 27 28 26 H 0.000000 27 H 1.776986 0.000000 28 H 3.801398 3.292339 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 1.761072 0.136326 -0.585237 2 6 0 0.254464 0.289263 -0.458895 3 6 0 -0.514355 -0.798412 -0.015317 4 6 0 -1.867809 -0.604188 0.110457 5 6 0 -2.476691 0.602880 -0.194824 6 6 0 -1.749723 1.675619 -0.656055 7 6 0 -0.366123 1.491711 -0.788784 8 1 0 0.216260 2.311701 -1.191046 9 1 0 -2.224322 2.610615 -0.922590 10 8 0 -3.836828 0.493117 -0.024369 11 6 0 -4.031756 -0.767230 0.630163 12 8 0 -2.825229 -1.522282 0.482752 13 1 0 -4.853927 -1.298874 0.153209 14 1 0 -4.225764 -0.595643 1.695584 15 1 0 -0.049904 -1.746613 0.213781 16 8 0 2.109693 -1.183764 -0.961237 17 6 0 3.338803 -1.547584 -0.323706 18 6 0 3.741552 -0.325712 0.502791 19 7 0 2.488045 0.362667 0.670847 20 6 0 2.611648 1.730807 1.154397 21 1 0 1.969552 2.393195 0.579016 22 1 0 2.330862 1.796080 2.207032 23 1 0 3.641686 2.100613 1.047921 24 1 0 4.150211 -0.601037 1.476687 25 1 0 4.492215 0.296906 -0.017936 26 1 0 3.153700 -2.427846 0.295318 27 1 0 4.078211 -1.802229 -1.087275 28 1 0 2.117323 0.827014 -1.372745 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4689966 0.3327336 0.2991180 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 1005.6662014904 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= 2.45D-06 NBF= 483 NBsUse= 481 1.00D-06 EigRej= 8.05D-07 NBFU= 481 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385382/Gau-570433.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999782 -0.017734 0.003605 -0.010443 Ang= -2.39 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) = -707.577059767 A.U. after 15 cycles NFock= 15 Conv=0.22D-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 -0.006206456 -0.000521761 0.003000856 2 6 0.000497633 -0.002420786 -0.002178658 3 6 -0.000228466 0.003130307 0.000196847 4 6 0.002302661 0.000351882 -0.001296941 5 6 -0.001609842 -0.000626946 0.000176781 6 6 0.000966160 0.000342793 0.001461316 7 6 0.000331898 -0.001557955 -0.000941722 8 1 -0.000007068 0.000859656 -0.001751775 9 1 0.000101730 0.000046867 0.000186860 10 8 -0.000164214 0.000028121 -0.000487727 11 6 0.000183600 0.000165239 0.000159149 12 8 -0.000889367 -0.000159777 0.000151882 13 1 -0.000048171 -0.000027488 -0.000037412 14 1 -0.000048523 -0.000054708 0.000030940 15 1 0.000298677 -0.000159906 -0.000108294 16 8 -0.000677974 -0.000202068 0.002294829 17 6 0.000367573 -0.000277859 -0.002355110 18 6 0.005198729 0.001840384 -0.006141915 19 7 0.002218056 -0.000107244 0.006562452 20 6 0.000134000 -0.002181725 -0.000786310 21 1 -0.002012481 0.001276030 0.003224625 22 1 -0.001327253 0.000510288 0.000302416 23 1 0.000255059 -0.000349289 0.001402733 24 1 0.000462614 0.000080552 -0.002829571 25 1 0.001446667 -0.001155811 0.000020817 26 1 0.000155158 0.000865402 -0.000250248 27 1 -0.000036385 0.000520605 -0.000297279 28 1 -0.001664015 -0.000214803 0.000290459 ------------------------------------------------------------------- Cartesian Forces: Max 0.006562452 RMS 0.001758018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010769477 RMS 0.001393565 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= -3.00D-03 DEPred=-3.01D-03 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 7.39D-01 DXNew= 2.2955D+00 2.2177D+00 Trust test= 9.97D-01 RLast= 7.39D-01 DXMaxT set to 2.22D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00271 0.00610 0.01250 0.01498 0.01586 Eigenvalues --- 0.01652 0.02076 0.02120 0.02170 0.02198 Eigenvalues --- 0.02227 0.02254 0.02312 0.02341 0.02947 Eigenvalues --- 0.03990 0.04435 0.05542 0.05822 0.06107 Eigenvalues --- 0.06482 0.07569 0.07786 0.07909 0.08295 Eigenvalues --- 0.08768 0.08856 0.10012 0.11223 0.11637 Eigenvalues --- 0.11701 0.11934 0.14821 0.15973 0.15993 Eigenvalues --- 0.15998 0.16120 0.16504 0.16871 0.18250 Eigenvalues --- 0.21806 0.22440 0.23433 0.23672 0.24488 Eigenvalues --- 0.24811 0.25913 0.26623 0.29187 0.31492 Eigenvalues --- 0.33763 0.34093 0.34390 0.34452 0.34498 Eigenvalues --- 0.34650 0.34801 0.34814 0.34919 0.34934 Eigenvalues --- 0.35504 0.35739 0.35750 0.36636 0.37003 Eigenvalues --- 0.37392 0.39317 0.39825 0.41834 0.41944 Eigenvalues --- 0.43390 0.45308 0.46835 0.47004 0.48782 Eigenvalues --- 0.49604 0.49976 0.57737 RFO step: Lambda=-2.25925545D-03 EMin= 2.71218364D-03 Quartic linear search produced a step of 0.27666. Iteration 1 RMS(Cart)= 0.13080866 RMS(Int)= 0.00688111 Iteration 2 RMS(Cart)= 0.01936954 RMS(Int)= 0.00012190 Iteration 3 RMS(Cart)= 0.00018578 RMS(Int)= 0.00008273 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87165 -0.00437 -0.00274 -0.01284 -0.01558 2.85607 R2 2.67618 0.00083 0.00167 0.00149 0.00312 2.67930 R3 2.77569 -0.00145 -0.00798 -0.00372 -0.01157 2.76411 R4 2.09080 0.00122 -0.00034 0.00351 0.00317 2.09397 R5 2.65295 0.00068 -0.00089 0.00035 -0.00053 2.65242 R6 2.63197 -0.00171 -0.00123 -0.00302 -0.00424 2.62774 R7 2.59477 -0.00049 -0.00045 -0.00126 -0.00171 2.59306 R8 2.04168 0.00027 0.00053 0.00141 0.00195 2.04363 R9 2.61913 0.00156 0.00051 0.00327 0.00377 2.62290 R10 2.60354 -0.00045 0.00038 -0.00055 -0.00016 2.60338 R11 2.59931 -0.00074 0.00078 -0.00108 -0.00031 2.59900 R12 2.59868 -0.00045 -0.00022 -0.00101 -0.00123 2.59745 R13 2.64952 0.00084 0.00018 0.00193 0.00211 2.65163 R14 2.04449 0.00001 -0.00005 -0.00001 -0.00006 2.04443 R15 2.04699 0.00053 0.00149 0.00061 0.00210 2.04910 R16 2.70890 -0.00003 0.00037 0.00011 0.00048 2.70938 R17 2.70405 0.00003 -0.00025 -0.00030 -0.00055 2.70350 R18 2.05806 -0.00004 -0.00002 -0.00012 -0.00014 2.05793 R19 2.07199 -0.00004 0.00000 -0.00011 -0.00011 2.07188 R20 2.70536 0.00288 -0.00005 0.00508 0.00491 2.71027 R21 2.88966 -0.00118 0.00239 -0.00370 -0.00134 2.88832 R22 2.06345 0.00056 -0.00001 0.00125 0.00124 2.06470 R23 2.06543 -0.00013 -0.00026 -0.00057 -0.00084 2.06460 R24 2.72107 0.01077 -0.01621 0.01560 -0.00055 2.72052 R25 2.06255 0.00118 0.00045 0.00323 0.00368 2.06624 R26 2.08924 -0.00052 0.00209 0.00081 0.00289 2.09213 R27 2.75207 0.00272 -0.00660 0.00362 -0.00298 2.74909 R28 2.05460 0.00246 -0.00051 0.00387 0.00336 2.05796 R29 2.06244 0.00055 -0.00063 0.00119 0.00056 2.06299 R30 2.07790 -0.00135 0.00175 -0.00146 0.00029 2.07819 A1 1.93901 -0.00062 0.01169 -0.01377 -0.00203 1.93698 A2 1.98678 -0.00020 -0.00546 -0.00052 -0.00614 1.98064 A3 1.89187 -0.00023 -0.00425 0.00230 -0.00199 1.88988 A4 1.82229 -0.00076 0.00168 -0.00572 -0.00399 1.81829 A5 1.88985 0.00100 -0.00220 0.00599 0.00376 1.89361 A6 1.93170 0.00088 -0.00083 0.01182 0.01091 1.94261 A7 2.08432 0.00079 0.00132 -0.00292 -0.00170 2.08262 A8 2.10477 -0.00231 -0.00337 -0.00248 -0.00595 2.09882 A9 2.09406 0.00153 0.00211 0.00555 0.00761 2.10167 A10 2.04784 -0.00082 -0.00105 -0.00257 -0.00361 2.04423 A11 2.10777 0.00044 0.00024 0.00090 0.00111 2.10887 A12 2.12757 0.00038 0.00082 0.00167 0.00246 2.13004 A13 2.13654 -0.00049 0.00002 -0.00151 -0.00149 2.13506 A14 2.23379 0.00091 -0.00028 0.00269 0.00241 2.23620 A15 1.91196 -0.00042 0.00018 -0.00111 -0.00093 1.91103 A16 2.11869 0.00066 0.00019 0.00266 0.00284 2.12153 A17 1.91527 -0.00011 -0.00032 -0.00040 -0.00071 1.91455 A18 2.24792 -0.00054 0.00004 -0.00210 -0.00206 2.24586 A19 2.03868 -0.00031 -0.00036 -0.00120 -0.00156 2.03712 A20 2.12323 -0.00006 0.00047 -0.00061 -0.00014 2.12310 A21 2.12108 0.00037 -0.00014 0.00185 0.00171 2.12280 A22 2.13002 -0.00056 -0.00093 -0.00263 -0.00355 2.12647 A23 2.09664 -0.00140 -0.00078 -0.00654 -0.00735 2.08929 A24 2.05604 0.00197 0.00161 0.00941 0.01099 2.06703 A25 1.83513 0.00020 0.00020 0.00095 0.00115 1.83628 A26 1.87784 -0.00003 0.00008 -0.00050 -0.00042 1.87741 A27 1.90910 -0.00004 -0.00014 -0.00030 -0.00044 1.90866 A28 1.90726 -0.00004 -0.00025 -0.00034 -0.00060 1.90666 A29 1.91116 0.00002 0.00029 0.00014 0.00043 1.91159 A30 1.90908 0.00007 0.00005 0.00070 0.00075 1.90984 A31 1.94805 0.00002 -0.00002 0.00027 0.00025 1.94830 A32 1.83605 0.00037 -0.00027 0.00126 0.00099 1.83704 A33 1.90710 0.00227 -0.00329 0.00584 0.00224 1.90935 A34 1.83771 -0.00062 -0.00141 -0.00388 -0.00551 1.83220 A35 1.88787 0.00081 0.00230 0.00587 0.00820 1.89607 A36 1.90595 0.00038 -0.00205 0.00217 0.00022 1.90617 A37 1.96319 -0.00032 -0.00267 -0.00525 -0.00787 1.95531 A38 1.96664 -0.00032 0.00392 0.00082 0.00482 1.97146 A39 1.89960 0.00014 -0.00018 0.00063 0.00043 1.90003 A40 1.78831 -0.00101 -0.00105 -0.00508 -0.00622 1.78208 A41 1.95987 0.00000 -0.00450 -0.00168 -0.00624 1.95363 A42 1.95439 -0.00121 0.00327 -0.01187 -0.00854 1.94585 A43 1.92026 0.00181 -0.00133 0.02189 0.02054 1.94080 A44 1.95715 0.00075 0.00547 0.00219 0.00759 1.96474 A45 1.88400 -0.00027 -0.00168 -0.00451 -0.00637 1.87763 A46 1.83111 -0.00029 0.00437 -0.00040 0.00369 1.83480 A47 2.06089 -0.00407 0.00698 -0.01899 -0.01264 2.04826 A48 1.99762 0.00435 0.00857 0.01682 0.02516 2.02278 A49 1.92463 0.00220 -0.00932 0.01004 0.00071 1.92535 A50 1.93327 0.00110 -0.00222 0.00555 0.00332 1.93659 A51 1.94261 0.00000 0.00360 -0.00198 0.00162 1.94423 A52 1.89868 -0.00255 0.00812 -0.01196 -0.00386 1.89482 A53 1.87243 -0.00033 0.00005 0.00063 0.00068 1.87311 A54 1.89050 -0.00058 0.00018 -0.00295 -0.00276 1.88773 D1 0.57869 0.00053 0.07972 0.15162 0.23133 0.81003 D2 -2.55394 -0.00001 0.07576 0.13286 0.20871 -2.34523 D3 -1.47239 0.00207 0.07298 0.16891 0.24186 -1.23053 D4 1.67816 0.00153 0.06901 0.15015 0.21923 1.89740 D5 2.65314 0.00124 0.08137 0.15224 0.23350 2.88664 D6 -0.47950 0.00071 0.07741 0.13348 0.21087 -0.26862 D7 -2.52981 0.00013 0.01172 0.01479 0.02641 -2.50340 D8 -0.38105 -0.00093 0.01250 0.00288 0.01542 -0.36564 D9 1.67772 0.00015 0.01139 0.01637 0.02770 1.70542 D10 2.74972 -0.00148 0.01015 -0.01436 -0.00424 2.74548 D11 -1.28411 0.00108 0.03018 -0.00631 0.02380 -1.26031 D12 0.63231 -0.00009 -0.00233 0.00676 0.00435 0.63666 D13 2.88167 0.00247 0.01769 0.01481 0.03239 2.91406 D14 -1.39757 -0.00125 -0.00029 -0.00270 -0.00303 -1.40060 D15 0.85179 0.00131 0.01973 0.00535 0.02501 0.87680 D16 3.11776 -0.00015 -0.00455 -0.00816 -0.01279 3.10497 D17 -0.02544 -0.00039 -0.00612 -0.01521 -0.02140 -0.04684 D18 -0.03274 0.00036 -0.00068 0.01044 0.00981 -0.02293 D19 3.10724 0.00012 -0.00225 0.00339 0.00120 3.10845 D20 -3.11680 0.00021 0.00469 0.00963 0.01432 -3.10248 D21 0.05913 -0.00017 0.00963 0.00102 0.01066 0.06979 D22 0.03381 -0.00032 0.00071 -0.00919 -0.00851 0.02529 D23 -3.07345 -0.00071 0.00565 -0.01780 -0.01217 -3.08562 D24 0.01137 -0.00021 0.00005 -0.00575 -0.00570 0.00567 D25 3.10275 -0.00015 -0.00249 -0.00362 -0.00610 3.09664 D26 -3.12859 0.00004 0.00164 0.00138 0.00301 -3.12558 D27 -0.03722 0.00009 -0.00090 0.00351 0.00262 -0.03460 D28 0.01066 -0.00005 0.00053 -0.00080 -0.00027 0.01040 D29 3.10187 0.00007 -0.00137 0.00221 0.00084 3.10271 D30 -3.08893 -0.00013 0.00266 -0.00269 -0.00003 -3.08896 D31 0.00228 -0.00001 0.00076 0.00032 0.00108 0.00335 D32 3.00833 -0.00002 0.00145 -0.00183 -0.00038 3.00795 D33 -0.17825 0.00002 -0.00082 0.00005 -0.00077 -0.17902 D34 -0.01059 0.00009 -0.00050 0.00244 0.00195 -0.00864 D35 3.11043 0.00023 -0.00242 0.00524 0.00282 3.11325 D36 -3.09132 -0.00007 0.00181 -0.00129 0.00053 -3.09079 D37 0.02970 0.00006 -0.00011 0.00151 0.00140 0.03110 D38 0.17436 -0.00001 -0.00037 -0.00059 -0.00096 0.17340 D39 -3.02242 0.00017 -0.00245 0.00289 0.00043 -3.02199 D40 -0.01152 0.00011 -0.00009 0.00263 0.00253 -0.00899 D41 3.09650 0.00042 -0.00494 0.01075 0.00580 3.10230 D42 -3.13257 -0.00002 0.00182 -0.00014 0.00168 -3.13089 D43 -0.02455 0.00029 -0.00303 0.00798 0.00495 -0.01960 D44 -0.28275 0.00002 -0.00022 0.00066 0.00045 -0.28231 D45 -2.35741 0.00003 -0.00054 0.00096 0.00042 -2.35699 D46 1.78840 0.00006 -0.00025 0.00103 0.00077 1.78917 D47 0.28414 0.00001 0.00057 -0.00043 0.00014 0.28428 D48 2.35748 -0.00004 0.00061 -0.00100 -0.00039 2.35708 D49 -1.78583 0.00004 0.00080 -0.00012 0.00068 -1.78515 D50 0.00209 -0.00038 -0.01378 -0.01307 -0.02679 -0.02470 D51 2.10454 -0.00068 -0.01648 -0.01831 -0.03483 2.06971 D52 -2.11384 0.00016 -0.01653 -0.01298 -0.02946 -2.14330 D53 0.38240 -0.00025 0.01047 0.01562 0.02608 0.40848 D54 2.44202 0.00129 0.00610 0.03766 0.04371 2.48574 D55 -1.71818 0.00006 0.00305 0.02190 0.02494 -1.69324 D56 -1.66975 -0.00068 0.00998 0.01367 0.02367 -1.64608 D57 0.38987 0.00086 0.00561 0.03571 0.04130 0.43117 D58 2.51285 -0.00037 0.00256 0.01995 0.02253 2.53538 D59 2.45823 -0.00036 0.00924 0.01626 0.02549 2.48372 D60 -1.76534 0.00118 0.00487 0.03830 0.04312 -1.72221 D61 0.35765 -0.00005 0.00183 0.02254 0.02435 0.38200 D62 -0.61393 -0.00071 -0.00505 -0.01634 -0.02140 -0.63533 D63 -2.90058 0.00168 -0.02332 -0.00336 -0.02689 -2.92747 D64 -2.70143 -0.00099 0.00141 -0.02173 -0.02020 -2.72163 D65 1.29510 0.00140 -0.01686 -0.00875 -0.02568 1.26942 D66 1.48473 -0.00239 0.00083 -0.03240 -0.03157 1.45317 D67 -0.80192 0.00001 -0.01744 -0.01942 -0.03705 -0.83897 D68 0.18126 0.00161 -0.00138 0.05629 0.05485 0.23610 D69 2.28404 0.00058 0.00116 0.05154 0.05265 2.33669 D70 -1.89473 0.00059 0.00231 0.05025 0.05250 -1.84223 D71 2.35019 0.00163 0.01824 0.05444 0.07273 2.42292 D72 -1.83021 0.00060 0.02078 0.04968 0.07054 -1.75967 D73 0.27421 0.00061 0.02193 0.04839 0.07038 0.34459 Item Value Threshold Converged? Maximum Force 0.010769 0.000450 NO RMS Force 0.001394 0.000300 NO Maximum Displacement 0.599963 0.001800 NO RMS Displacement 0.147848 0.001200 NO Predicted change in Energy=-1.645276D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.174882 -0.248321 -0.120903 2 6 0 -0.086985 -0.243396 1.387898 3 6 0 1.071674 0.250399 2.007393 4 6 0 1.085663 0.274824 3.379291 5 6 0 0.014142 -0.170991 4.140589 6 6 0 -1.123453 -0.676298 3.555712 7 6 0 -1.150762 -0.708521 2.153166 8 1 0 -2.018800 -1.135605 1.663380 9 1 0 -1.948993 -1.048084 4.147906 10 8 0 0.323635 -0.075955 5.476426 11 6 0 1.546852 0.670233 5.527015 12 8 0 2.111673 0.663138 4.212619 13 1 0 2.234491 0.189517 6.221278 14 1 0 1.328311 1.702640 5.824417 15 1 0 1.914896 0.585416 1.418960 16 8 0 1.014654 -0.761430 -0.697055 17 6 0 1.307733 -0.043466 -1.903537 18 6 0 0.162102 0.956702 -2.056209 19 7 0 -0.306831 1.087760 -0.701411 20 6 0 -1.582481 1.766603 -0.533460 21 1 0 -2.185472 1.257963 0.217317 22 1 0 -1.435601 2.801511 -0.218535 23 1 0 -2.160429 1.771790 -1.469065 24 1 0 0.507621 1.916584 -2.449628 25 1 0 -0.619727 0.576310 -2.741582 26 1 0 2.273529 0.454140 -1.787864 27 1 0 1.371217 -0.748915 -2.735371 28 1 0 -1.019374 -0.901429 -0.417772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511368 0.000000 3 C 2.516399 1.403601 0.000000 4 C 3.756862 2.368396 1.372187 0.000000 5 C 4.266383 2.755499 2.417948 1.387979 0.000000 6 C 3.821054 2.441534 2.841591 2.411628 1.375331 7 C 2.517045 1.390539 2.424870 2.733486 2.365542 8 H 2.714954 2.145655 3.404464 3.817244 3.346625 9 H 4.691463 3.425236 3.923300 3.398528 2.150173 10 O 5.622128 4.112506 3.563743 2.258697 1.374511 11 C 5.975540 4.542733 3.576282 2.231986 2.231375 12 O 4.983825 3.692553 2.472848 1.377651 2.258451 13 H 6.798532 5.379426 4.371805 3.066590 3.064178 14 H 6.435267 5.047060 4.092009 2.841862 2.841269 15 H 2.726439 2.166892 1.081441 2.151044 3.404744 16 O 1.417825 2.414331 2.888094 4.206597 4.975183 17 C 2.327637 3.580329 3.929052 5.297064 6.182321 18 C 2.304571 3.655702 4.223629 5.555410 6.300309 19 N 1.462706 2.487071 3.152628 4.387713 5.013226 20 C 2.492279 3.157250 3.974839 4.965281 5.305677 21 H 2.534908 2.833371 3.850786 4.654563 4.719351 22 H 3.301578 3.697412 4.212998 5.068064 5.471699 23 H 3.137003 4.064774 4.984664 6.023668 6.322292 24 H 3.252012 4.443611 4.791593 6.083239 6.930545 25 H 2.783138 4.243623 5.051714 6.361158 6.951584 26 H 3.044162 4.017965 3.986218 5.304966 6.375121 27 H 3.078386 4.402642 4.856147 6.206341 7.032388 28 H 1.108083 2.136072 3.403030 4.498048 4.730787 6 7 8 9 10 6 C 0.000000 7 C 1.403182 0.000000 8 H 2.143253 1.084335 0.000000 9 H 1.081867 2.175193 2.487047 0.000000 10 O 2.478633 3.690264 4.598824 2.806215 0.000000 11 C 3.581857 4.534417 5.559010 4.132249 1.433741 12 O 3.562535 4.094665 5.176380 4.406981 2.310962 13 H 4.373861 5.368048 6.373450 4.830328 2.068006 14 H 4.100916 5.043568 6.047563 4.595421 2.072165 15 H 3.922907 3.407579 4.300654 5.004509 4.408237 16 O 4.760754 3.579886 3.861800 5.686741 6.249741 17 C 6.009537 4.789920 4.998148 6.945177 7.445358 18 C 5.984397 4.713324 4.792643 6.853243 7.604806 19 N 4.679943 3.476701 3.669662 5.547468 6.318021 20 C 4.785374 3.678394 3.665964 5.474667 6.568640 21 H 4.001766 2.947066 2.801436 4.563255 5.977724 22 H 5.141744 4.245754 4.402568 5.843694 6.618709 23 H 5.684790 4.504656 4.276121 6.288621 7.604248 24 H 6.741480 5.552218 5.710997 7.638826 8.174741 25 H 6.440394 5.088354 4.928666 7.202128 8.297653 26 H 6.432043 5.348763 5.732579 7.437724 7.540093 27 H 6.768041 5.500891 5.566934 7.648059 8.305656 28 H 3.981218 2.581511 2.320535 4.661664 6.101365 11 12 13 14 15 11 C 0.000000 12 O 1.430632 0.000000 13 H 1.089007 2.067392 0.000000 14 H 1.096391 2.071741 1.807817 0.000000 15 H 4.125380 2.801659 4.829196 4.582611 0.000000 16 O 6.408739 5.228551 7.089121 6.978511 2.664948 17 C 7.468576 6.209104 8.180817 7.922788 3.435567 18 C 7.713941 6.571546 8.567390 8.001296 3.909852 19 N 6.511816 5.493374 7.428915 6.755604 3.111976 20 C 6.908263 6.114710 7.917257 6.992810 4.175978 21 H 6.516790 5.897602 7.531613 6.632041 4.325423 22 H 6.815329 6.065552 7.858962 6.735280 4.338007 23 H 7.993903 7.194547 8.997794 8.085231 5.133853 24 H 8.140038 6.966322 9.008299 8.317399 4.326477 25 H 8.548250 7.471881 9.414299 8.856625 4.871807 26 H 7.354060 6.006303 8.013607 7.771680 3.229484 27 H 8.385216 7.128586 9.046959 8.904040 4.397101 28 H 6.663042 5.804468 7.473606 7.159450 3.767524 16 17 18 19 20 16 O 0.000000 17 C 1.434212 0.000000 18 C 2.350770 1.528435 0.000000 19 N 2.272849 2.309024 1.439637 0.000000 20 C 3.628060 3.675159 2.453217 1.454757 0.000000 21 H 3.892920 4.288848 3.281888 2.098171 1.089027 22 H 4.350549 4.296394 3.054999 2.108135 1.091689 23 H 4.134532 3.938536 2.530466 2.119674 1.099731 24 H 3.240425 2.186365 1.093405 2.099177 2.839492 25 H 2.939530 2.191242 1.107109 2.126449 2.686912 26 H 2.062096 1.092591 2.186939 2.870559 4.262030 27 H 2.069306 1.092538 2.198261 3.213443 4.461006 28 H 2.057879 2.891198 2.744634 2.131910 2.729261 21 22 23 24 25 21 H 0.000000 22 H 1.770541 0.000000 23 H 1.763103 1.774690 0.000000 24 H 3.846964 3.088200 2.846218 0.000000 25 H 3.416328 3.461638 2.328570 1.775524 0.000000 26 H 4.954753 4.661608 4.636574 2.386442 3.048841 27 H 5.039442 5.178631 4.519957 2.816441 2.391677 28 H 2.534974 3.731581 3.090845 3.794911 2.782718 26 27 28 26 H 0.000000 27 H 1.777436 0.000000 28 H 3.815485 3.333085 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 1.768164 0.257007 -0.563108 2 6 0 0.262547 0.348472 -0.468328 3 6 0 -0.463356 -0.748643 0.021059 4 6 0 -1.823252 -0.600924 0.129490 5 6 0 -2.473563 0.571391 -0.230033 6 6 0 -1.785169 1.652207 -0.729520 7 6 0 -0.393733 1.514403 -0.847143 8 1 0 0.172289 2.335737 -1.272362 9 1 0 -2.293414 2.557287 -1.034403 10 8 0 -3.829427 0.418664 -0.063938 11 6 0 -3.984963 -0.820745 0.639829 12 8 0 -2.751040 -1.536583 0.531577 13 1 0 -4.783492 -1.400012 0.178594 14 1 0 -4.194514 -0.612888 1.695744 15 1 0 0.036932 -1.669243 0.288867 16 8 0 2.166140 -0.969378 -1.152872 17 6 0 3.367238 -1.433889 -0.521559 18 6 0 3.713968 -0.358314 0.507535 19 7 0 2.435468 0.261883 0.738503 20 6 0 2.461877 1.518207 1.471491 21 1 0 1.761776 2.227172 1.031936 22 1 0 2.190927 1.365527 2.517942 23 1 0 3.459256 1.980405 1.439613 24 1 0 4.116725 -0.788813 1.428400 25 1 0 4.466058 0.352311 0.113756 26 1 0 3.164171 -2.399573 -0.052546 27 1 0 4.143784 -1.565282 -1.278758 28 1 0 2.127287 1.087530 -1.202726 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4538257 0.3323464 0.3078706 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 1007.6060122879 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= 2.31D-06 NBF= 483 NBsUse= 481 1.00D-06 EigRej= 7.39D-07 NBFU= 481 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385382/Gau-570433.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999304 -0.036638 0.002380 -0.006590 Ang= -4.28 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) = -707.579026451 A.U. after 12 cycles NFock= 12 Conv=0.84D-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 -0.003969097 -0.001515492 0.001143226 2 6 -0.001151254 -0.001277638 -0.001260111 3 6 0.000546819 0.001824755 0.000974220 4 6 0.002127648 0.000296008 -0.001063024 5 6 -0.001628912 -0.000983878 -0.000120943 6 6 0.000941672 0.000096559 0.001374024 7 6 0.000393341 -0.001279956 0.000025619 8 1 0.000107310 0.001334619 -0.000772328 9 1 0.000097560 0.000075810 0.000228045 10 8 -0.000040591 0.000191022 -0.000361408 11 6 -0.000094516 0.000067035 0.000118851 12 8 -0.000845662 -0.000105521 0.000084998 13 1 0.000018295 -0.000025483 -0.000047153 14 1 0.000014077 -0.000030725 0.000022214 15 1 -0.000232996 0.000196794 0.000301632 16 8 0.001668851 -0.001251012 0.000103493 17 6 -0.000556735 -0.000257844 -0.000591714 18 6 0.003963022 0.001046019 -0.008530407 19 7 0.001381736 0.001360734 0.006937075 20 6 -0.001316536 -0.001709374 -0.002612420 21 1 -0.000305082 0.001477408 0.002546329 22 1 -0.000649097 0.000592757 0.000118072 23 1 -0.000163834 -0.000489393 0.000947517 24 1 -0.000556363 -0.000107217 -0.000485019 25 1 0.000741493 -0.000589548 0.001128193 26 1 0.000252866 0.000066461 0.000432606 27 1 -0.000185627 0.000438994 -0.000322902 28 1 -0.000558387 0.000558103 -0.000318682 ------------------------------------------------------------------- Cartesian Forces: Max 0.008530407 RMS 0.001613859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007756029 RMS 0.000880839 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= -1.97D-03 DEPred=-1.65D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 5.93D-01 DXNew= 3.7296D+00 1.7775D+00 Trust test= 1.20D+00 RLast= 5.93D-01 DXMaxT set to 2.22D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.00624 0.01252 0.01498 0.01550 Eigenvalues --- 0.01622 0.02087 0.02118 0.02173 0.02196 Eigenvalues --- 0.02232 0.02252 0.02309 0.02341 0.02761 Eigenvalues --- 0.03939 0.04442 0.05596 0.05901 0.06206 Eigenvalues --- 0.06606 0.07572 0.07759 0.07930 0.08238 Eigenvalues --- 0.08774 0.08864 0.10013 0.11179 0.11698 Eigenvalues --- 0.11829 0.11931 0.14759 0.15963 0.15985 Eigenvalues --- 0.16001 0.16080 0.16307 0.16714 0.18032 Eigenvalues --- 0.21784 0.22465 0.23544 0.23718 0.24487 Eigenvalues --- 0.24793 0.25450 0.26616 0.29176 0.31821 Eigenvalues --- 0.33783 0.34093 0.34390 0.34449 0.34494 Eigenvalues --- 0.34689 0.34775 0.34810 0.34919 0.34975 Eigenvalues --- 0.35495 0.35716 0.35750 0.36630 0.37017 Eigenvalues --- 0.37980 0.39209 0.39326 0.40048 0.42059 Eigenvalues --- 0.42305 0.44937 0.46838 0.47014 0.48780 Eigenvalues --- 0.49603 0.49937 0.53001 RFO step: Lambda=-1.35072633D-03 EMin= 2.24331648D-03 Quartic linear search produced a step of 1.01854. Iteration 1 RMS(Cart)= 0.13055440 RMS(Int)= 0.01721116 Iteration 2 RMS(Cart)= 0.05478812 RMS(Int)= 0.00078135 Iteration 3 RMS(Cart)= 0.00131126 RMS(Int)= 0.00010630 Iteration 4 RMS(Cart)= 0.00000078 RMS(Int)= 0.00010630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85607 -0.00048 -0.01587 0.00474 -0.01113 2.84494 R2 2.67930 0.00232 0.00318 0.01042 0.01366 2.69296 R3 2.76411 0.00059 -0.01179 0.00519 -0.00650 2.75761 R4 2.09397 0.00018 0.00323 -0.00127 0.00196 2.09593 R5 2.65242 0.00158 -0.00054 0.00567 0.00512 2.65755 R6 2.62774 -0.00049 -0.00431 0.00018 -0.00414 2.62360 R7 2.59306 -0.00049 -0.00174 -0.00134 -0.00309 2.58997 R8 2.04363 -0.00028 0.00198 -0.00170 0.00028 2.04391 R9 2.62290 0.00118 0.00384 0.00270 0.00655 2.62945 R10 2.60338 -0.00049 -0.00016 -0.00119 -0.00135 2.60203 R11 2.59900 -0.00122 -0.00031 -0.00367 -0.00397 2.59503 R12 2.59745 -0.00032 -0.00126 -0.00075 -0.00200 2.59544 R13 2.65163 0.00072 0.00215 0.00189 0.00404 2.65567 R14 2.04443 0.00002 -0.00006 0.00010 0.00004 2.04447 R15 2.04910 -0.00026 0.00214 -0.00214 0.00001 2.04910 R16 2.70938 -0.00018 0.00049 -0.00071 -0.00023 2.70915 R17 2.70350 -0.00003 -0.00056 -0.00027 -0.00083 2.70268 R18 2.05793 -0.00001 -0.00014 0.00002 -0.00012 2.05780 R19 2.07188 -0.00003 -0.00011 -0.00007 -0.00018 2.07169 R20 2.71027 0.00143 0.00500 -0.00038 0.00461 2.71488 R21 2.88832 -0.00024 -0.00136 0.00119 -0.00024 2.88809 R22 2.06470 0.00030 0.00127 0.00059 0.00186 2.06656 R23 2.06460 -0.00005 -0.00085 -0.00013 -0.00098 2.06362 R24 2.72052 0.00776 -0.00056 0.02202 0.02137 2.74189 R25 2.06624 -0.00010 0.00375 -0.00253 0.00122 2.06746 R26 2.09213 -0.00102 0.00295 -0.00456 -0.00161 2.09052 R27 2.74909 0.00219 -0.00303 0.00691 0.00387 2.75296 R28 2.05796 0.00124 0.00343 0.00199 0.00541 2.06338 R29 2.06299 0.00051 0.00057 0.00182 0.00238 2.06538 R30 2.07819 -0.00072 0.00030 -0.00154 -0.00124 2.07695 A1 1.93698 0.00001 -0.00207 0.00409 0.00208 1.93907 A2 1.98064 0.00022 -0.00625 0.00567 -0.00050 1.98014 A3 1.88988 0.00003 -0.00202 0.00238 0.00035 1.89024 A4 1.81829 -0.00041 -0.00407 0.00323 -0.00104 1.81726 A5 1.89361 0.00021 0.00383 -0.00478 -0.00094 1.89267 A6 1.94261 -0.00006 0.01111 -0.01109 0.00002 1.94262 A7 2.08262 0.00060 -0.00173 0.00118 -0.00065 2.08197 A8 2.09882 -0.00053 -0.00606 0.00214 -0.00402 2.09480 A9 2.10167 -0.00007 0.00775 -0.00321 0.00442 2.10609 A10 2.04423 -0.00019 -0.00368 0.00105 -0.00266 2.04157 A11 2.10887 0.00028 0.00113 0.00144 0.00256 2.11143 A12 2.13004 -0.00009 0.00251 -0.00244 0.00006 2.13009 A13 2.13506 -0.00026 -0.00151 -0.00093 -0.00247 2.13259 A14 2.23620 0.00062 0.00245 0.00251 0.00496 2.24115 A15 1.91103 -0.00035 -0.00095 -0.00123 -0.00218 1.90885 A16 2.12153 0.00055 0.00289 0.00210 0.00496 2.12649 A17 1.91455 -0.00010 -0.00073 -0.00006 -0.00080 1.91375 A18 2.24586 -0.00044 -0.00210 -0.00151 -0.00364 2.24222 A19 2.03712 -0.00019 -0.00159 -0.00145 -0.00306 2.03405 A20 2.12310 -0.00016 -0.00014 -0.00130 -0.00147 2.12163 A21 2.12280 0.00036 0.00174 0.00297 0.00468 2.12748 A22 2.12647 0.00017 -0.00361 0.00277 -0.00091 2.12556 A23 2.08929 -0.00107 -0.00749 -0.00635 -0.01389 2.07540 A24 2.06703 0.00090 0.01119 0.00402 0.01516 2.08218 A25 1.83628 0.00016 0.00117 0.00075 0.00193 1.83822 A26 1.87741 -0.00003 -0.00043 -0.00021 -0.00065 1.87677 A27 1.90866 0.00002 -0.00045 0.00042 -0.00003 1.90863 A28 1.90666 0.00001 -0.00061 0.00029 -0.00031 1.90636 A29 1.91159 -0.00003 0.00044 -0.00065 -0.00021 1.91139 A30 1.90984 0.00002 0.00077 0.00009 0.00085 1.91069 A31 1.94830 0.00001 0.00025 0.00005 0.00030 1.94860 A32 1.83704 0.00034 0.00101 0.00167 0.00267 1.83971 A33 1.90935 0.00086 0.00228 -0.00319 -0.00134 1.90800 A34 1.83220 0.00064 -0.00561 0.00293 -0.00310 1.82910 A35 1.89607 -0.00031 0.00835 -0.00751 0.00082 1.89689 A36 1.90617 0.00004 0.00022 0.00276 0.00325 1.90942 A37 1.95531 0.00022 -0.00802 0.00531 -0.00256 1.95275 A38 1.97146 -0.00079 0.00491 -0.00538 -0.00042 1.97104 A39 1.90003 0.00022 0.00044 0.00166 0.00205 1.90208 A40 1.78208 -0.00086 -0.00634 -0.00313 -0.00997 1.77211 A41 1.95363 0.00080 -0.00636 0.01404 0.00781 1.96144 A42 1.94585 -0.00046 -0.00870 -0.00214 -0.01075 1.93510 A43 1.94080 0.00035 0.02092 -0.00625 0.01491 1.95571 A44 1.96474 0.00020 0.00773 -0.01022 -0.00268 1.96206 A45 1.87763 -0.00002 -0.00649 0.00717 0.00044 1.87807 A46 1.83480 -0.00037 0.00376 -0.01101 -0.00746 1.82734 A47 2.04826 -0.00184 -0.01287 -0.00931 -0.02215 2.02611 A48 2.02278 0.00191 0.02563 -0.00351 0.02225 2.04503 A49 1.92535 0.00093 0.00073 -0.00172 -0.00105 1.92430 A50 1.93659 0.00046 0.00338 -0.00234 0.00100 1.93759 A51 1.94423 0.00049 0.00165 0.01308 0.01467 1.95890 A52 1.89482 -0.00168 -0.00393 -0.01328 -0.01724 1.87759 A53 1.87311 0.00001 0.00069 0.00457 0.00520 1.87830 A54 1.88773 -0.00031 -0.00281 -0.00071 -0.00356 1.88417 D1 0.81003 0.00040 0.23562 0.05158 0.28710 1.09713 D2 -2.34523 0.00027 0.21258 0.06061 0.27320 -2.07203 D3 -1.23053 0.00077 0.24635 0.04101 0.28733 -0.94319 D4 1.89740 0.00064 0.22330 0.05003 0.27343 2.17083 D5 2.88664 0.00067 0.23783 0.04963 0.28740 -3.10915 D6 -0.26862 0.00054 0.21478 0.05865 0.27350 0.00487 D7 -2.50340 -0.00034 0.02690 -0.01141 0.01551 -2.48788 D8 -0.36564 -0.00032 0.01570 -0.00039 0.01540 -0.35024 D9 1.70542 -0.00051 0.02821 -0.01378 0.01444 1.71986 D10 2.74548 -0.00044 -0.00432 0.01881 0.01443 2.75991 D11 -1.26031 0.00039 0.02424 -0.00348 0.02083 -1.23948 D12 0.63666 -0.00030 0.00444 0.00855 0.01285 0.64951 D13 2.91406 0.00052 0.03299 -0.01374 0.01924 2.93331 D14 -1.40060 -0.00028 -0.00308 0.01767 0.01453 -1.38607 D15 0.87680 0.00054 0.02547 -0.00462 0.02093 0.89773 D16 3.10497 0.00018 -0.01303 0.02184 0.00878 3.11374 D17 -0.04684 0.00015 -0.02179 0.02709 0.00527 -0.04157 D18 -0.02293 0.00032 0.00999 0.01276 0.02284 -0.00010 D19 3.10845 0.00029 0.00122 0.01800 0.01933 3.12777 D20 -3.10248 -0.00022 0.01458 -0.02580 -0.01125 -3.11374 D21 0.06979 -0.00060 0.01086 -0.04295 -0.03195 0.03784 D22 0.02529 -0.00035 -0.00867 -0.01663 -0.02539 -0.00010 D23 -3.08562 -0.00072 -0.01240 -0.03379 -0.04609 -3.13171 D24 0.00567 -0.00012 -0.00581 -0.00286 -0.00864 -0.00297 D25 3.09664 0.00003 -0.00622 0.00684 0.00067 3.09731 D26 -3.12558 -0.00009 0.00307 -0.00820 -0.00510 -3.13068 D27 -0.03460 0.00006 0.00266 0.00150 0.00421 -0.03040 D28 0.01040 -0.00006 -0.00027 -0.00367 -0.00396 0.00644 D29 3.10271 0.00011 0.00085 0.00673 0.00759 3.11030 D30 -3.08896 -0.00021 -0.00003 -0.01186 -0.01188 -3.10084 D31 0.00335 -0.00003 0.00110 -0.00146 -0.00033 0.00302 D32 3.00795 -0.00008 -0.00039 -0.00594 -0.00638 3.00157 D33 -0.17902 0.00005 -0.00078 0.00274 0.00193 -0.17708 D34 -0.00864 0.00004 0.00198 0.00032 0.00235 -0.00629 D35 3.11325 0.00026 0.00287 0.01258 0.01548 3.12872 D36 -3.09079 -0.00019 0.00054 -0.01230 -0.01170 -3.10249 D37 0.03110 0.00003 0.00143 -0.00003 0.00142 0.03252 D38 0.17340 -0.00000 -0.00098 -0.00050 -0.00149 0.17191 D39 -3.02199 0.00023 0.00044 0.01099 0.01136 -3.01063 D40 -0.00899 0.00016 0.00257 0.00969 0.01222 0.00323 D41 3.10230 0.00050 0.00591 0.02646 0.03250 3.13480 D42 -3.13089 -0.00005 0.00171 -0.00252 -0.00087 -3.13176 D43 -0.01960 0.00029 0.00504 0.01425 0.01940 -0.00019 D44 -0.28231 0.00003 0.00046 0.00228 0.00274 -0.27957 D45 -2.35699 0.00007 0.00043 0.00294 0.00338 -2.35361 D46 1.78917 0.00004 0.00079 0.00243 0.00322 1.79239 D47 0.28428 -0.00001 0.00014 -0.00296 -0.00281 0.28147 D48 2.35708 -0.00002 -0.00040 -0.00295 -0.00334 2.35374 D49 -1.78515 -0.00002 0.00069 -0.00325 -0.00255 -1.78770 D50 -0.02470 -0.00050 -0.02729 -0.01268 -0.04007 -0.06477 D51 2.06971 -0.00005 -0.03548 -0.00866 -0.04433 2.02538 D52 -2.14330 0.00005 -0.03001 -0.00945 -0.03950 -2.18280 D53 0.40848 -0.00002 0.02657 0.01782 0.04420 0.45269 D54 2.48574 0.00026 0.04452 0.01524 0.05959 2.54533 D55 -1.69324 0.00046 0.02541 0.03270 0.05801 -1.63523 D56 -1.64608 -0.00015 0.02411 0.02232 0.04638 -1.59970 D57 0.43117 0.00013 0.04207 0.01974 0.06176 0.49294 D58 2.53538 0.00034 0.02295 0.03719 0.06018 2.59556 D59 2.48372 -0.00000 0.02596 0.02012 0.04596 2.52968 D60 -1.72221 0.00028 0.04392 0.01754 0.06135 -1.66087 D61 0.38200 0.00048 0.02480 0.03500 0.05976 0.44176 D62 -0.63533 -0.00021 -0.02180 -0.01476 -0.03651 -0.67184 D63 -2.92747 0.00113 -0.02739 0.01042 -0.01707 -2.94454 D64 -2.72163 -0.00081 -0.02057 -0.02649 -0.04691 -2.76853 D65 1.26942 0.00052 -0.02616 -0.00131 -0.02747 1.24196 D66 1.45317 -0.00117 -0.03215 -0.02411 -0.05633 1.39683 D67 -0.83897 0.00016 -0.03774 0.00107 -0.03689 -0.87586 D68 0.23610 0.00201 0.05586 0.10372 0.15980 0.39590 D69 2.33669 0.00081 0.05363 0.08439 0.13821 2.47490 D70 -1.84223 0.00107 0.05347 0.09074 0.14440 -1.69783 D71 2.42292 0.00155 0.07408 0.07504 0.14894 2.57186 D72 -1.75967 0.00036 0.07185 0.05571 0.12735 -1.63232 D73 0.34459 0.00062 0.07169 0.06206 0.13354 0.47813 Item Value Threshold Converged? Maximum Force 0.007756 0.000450 NO RMS Force 0.000881 0.000300 NO Maximum Displacement 0.712002 0.001800 NO RMS Displacement 0.181283 0.001200 NO Predicted change in Energy=-1.526572D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.238133 -0.237590 -0.127328 2 6 0 -0.116045 -0.262189 1.372990 3 6 0 0.964711 0.396362 1.986174 4 6 0 1.011199 0.372382 3.355729 5 6 0 0.039368 -0.266867 4.119290 6 6 0 -1.022216 -0.919267 3.542082 7 6 0 -1.081838 -0.901959 2.138136 8 1 0 -1.897985 -1.408825 1.635366 9 1 0 -1.768967 -1.424859 4.139760 10 8 0 0.358466 -0.166181 5.451357 11 6 0 1.447784 0.763944 5.510702 12 8 0 1.976582 0.893028 4.188141 13 1 0 2.218638 0.375109 6.174318 14 1 0 1.073856 1.736565 5.851358 15 1 0 1.726686 0.885482 1.394574 16 8 0 0.869774 -0.888997 -0.742949 17 6 0 1.231709 -0.181931 -1.940041 18 6 0 0.185382 0.924252 -2.071541 19 7 0 -0.216987 1.108766 -0.689768 20 6 0 -1.398952 1.924226 -0.444278 21 1 0 -1.933065 1.560399 0.435826 22 1 0 -1.124747 2.965499 -0.256920 23 1 0 -2.100236 1.905503 -1.290336 24 1 0 0.599186 1.839747 -2.504646 25 1 0 -0.653362 0.598932 -2.715340 26 1 0 2.239892 0.223248 -1.816329 27 1 0 1.228120 -0.873645 -2.785039 28 1 0 -1.164421 -0.778014 -0.410311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505478 0.000000 3 C 2.513089 1.406313 0.000000 4 C 3.750277 2.367407 1.370553 0.000000 5 C 4.255775 2.750698 2.417915 1.391445 0.000000 6 C 3.813664 2.440872 2.845980 2.416167 1.373228 7 C 2.507100 1.388348 2.428392 2.736290 2.363348 8 H 2.689608 2.135164 3.402469 3.820432 3.350714 9 H 4.686267 3.426219 3.927820 3.402074 2.147427 10 O 5.610950 4.107001 3.562511 2.260038 1.373450 11 C 5.969318 4.540834 3.576419 2.233346 2.232091 12 O 4.980616 3.693060 2.473706 1.376934 2.258959 13 H 6.791307 5.376769 4.371880 3.066327 3.063411 14 H 6.431430 5.046451 4.092396 2.844835 2.843232 15 H 2.727268 2.171007 1.081589 2.149726 3.405734 16 O 1.425054 2.417007 3.018157 4.290715 4.971718 17 C 2.334408 3.577576 3.977546 5.329265 6.176113 18 C 2.304171 3.655583 4.165461 5.517408 6.306066 19 N 1.459267 2.478845 3.010746 4.291474 5.008505 20 C 2.474148 3.119090 3.718651 4.759948 5.262680 21 H 2.534305 2.738917 3.486497 4.313457 4.560405 22 H 3.326057 3.753938 3.999721 4.933331 5.563682 23 H 3.068039 3.966006 4.733595 5.798052 6.209762 24 H 3.266202 4.468305 4.731219 6.055321 6.973360 25 H 2.751362 4.212443 4.976286 6.299203 6.923990 26 H 3.034090 3.994727 4.014360 5.318093 6.349338 27 H 3.101273 4.412467 4.944368 6.269662 7.032145 28 H 1.109120 2.131978 3.414015 4.498865 4.714622 6 7 8 9 10 6 C 0.000000 7 C 1.405318 0.000000 8 H 2.154578 1.084338 0.000000 9 H 1.081888 2.179925 2.507767 0.000000 10 O 2.473611 3.686907 4.604077 2.798308 0.000000 11 C 3.579045 4.533036 5.561773 4.125267 1.433620 12 O 3.562948 4.096149 5.179524 4.405006 2.309965 13 H 4.371179 5.367943 6.382092 4.824967 2.067827 14 H 4.096305 5.039528 6.041516 4.583210 2.071769 15 H 3.927514 3.411105 4.296518 5.009323 4.408572 16 O 4.684232 3.479886 3.686068 5.575926 6.257262 17 C 5.973065 4.743676 4.907524 6.892961 7.442820 18 C 6.030722 4.760490 4.850239 6.922287 7.603486 19 N 4.761288 3.576034 3.817102 5.670295 6.298417 20 C 4.911053 3.841450 3.960199 5.689173 6.497448 21 H 4.077648 3.112178 3.202564 4.760023 5.778213 22 H 5.434549 4.549215 4.828390 6.246684 6.677706 23 H 5.700326 4.546800 4.425540 6.378636 7.469104 24 H 6.841346 5.647850 5.824842 7.772640 8.208513 25 H 6.449520 5.098283 4.950638 7.234135 8.264632 26 H 6.376461 5.285619 5.630265 7.366289 7.517359 27 H 6.715545 5.438231 5.440490 7.565660 8.312342 28 H 3.957472 2.552795 2.262926 4.635411 6.087091 11 12 13 14 15 11 C 0.000000 12 O 1.430195 0.000000 13 H 1.088942 2.066816 0.000000 14 H 1.096294 2.071897 1.807869 0.000000 15 H 4.127356 2.804732 4.832023 4.584043 0.000000 16 O 6.494186 5.358758 7.160026 7.100712 2.907246 17 C 7.513650 6.266178 8.193115 8.025674 3.536104 18 C 7.688287 6.510990 8.510574 8.013836 3.793557 19 N 6.429323 5.352783 7.320259 6.696771 2.858706 20 C 6.701638 5.823823 7.700164 6.766464 3.772265 21 H 6.149702 5.459908 7.181353 6.196821 3.842979 22 H 6.688065 5.802753 7.697347 6.607208 3.896739 23 H 7.755367 6.903569 8.758757 7.817109 4.784822 24 H 8.131622 6.898326 8.949425 8.370111 4.169628 25 H 8.491749 7.393318 9.344757 8.812821 4.757955 26 H 7.389531 6.047446 7.992118 7.902101 3.318409 27 H 8.458680 7.232329 9.100032 9.023544 4.562046 28 H 6.652792 5.814125 7.492137 7.109254 3.792536 16 17 18 19 20 16 O 0.000000 17 C 1.436652 0.000000 18 C 2.349770 1.528310 0.000000 19 N 2.274848 2.308203 1.450945 0.000000 20 C 3.626368 3.686948 2.481542 1.456806 0.000000 21 H 3.904479 4.323917 3.343560 2.101395 1.091893 22 H 4.367090 4.276926 3.029188 2.111598 1.092951 23 H 4.114587 3.985142 2.607141 2.131220 1.099074 24 H 3.259270 2.192270 1.094050 2.119966 2.871378 25 H 2.902447 2.182734 1.106256 2.133845 2.733136 26 H 2.065540 1.093575 2.185760 2.844211 4.244648 27 H 2.073350 1.092018 2.197457 3.226213 4.495415 28 H 2.064198 2.904622 2.734842 2.129711 2.712611 21 22 23 24 25 21 H 0.000000 22 H 1.762832 0.000000 23 H 1.768242 1.772884 0.000000 24 H 3.890592 3.048202 2.960701 0.000000 25 H 3.534390 3.444804 2.414790 1.775638 0.000000 26 H 4.926839 4.612212 4.684374 2.403906 3.052912 27 H 5.127537 5.163952 4.586476 2.799407 2.390254 28 H 2.602871 3.746864 2.975140 3.788037 2.733189 26 27 28 26 H 0.000000 27 H 1.779117 0.000000 28 H 3.816904 3.372348 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 1.772840 0.450585 -0.427072 2 6 0 0.268687 0.475517 -0.369080 3 6 0 -0.424979 -0.690742 0.000222 4 6 0 -1.791099 -0.605661 0.070184 5 6 0 -2.475338 0.574257 -0.205004 6 6 0 -1.819168 1.723680 -0.571096 7 6 0 -0.417803 1.649977 -0.646361 8 1 0 0.145002 2.529923 -0.937449 9 1 0 -2.356515 2.635492 -0.795456 10 8 0 -3.827624 0.360046 -0.096380 11 6 0 -3.959124 -0.942855 0.487078 12 8 0 -2.696673 -1.602316 0.357520 13 1 0 -4.720087 -1.504755 -0.052366 14 1 0 -4.209984 -0.839117 1.549231 15 1 0 0.103892 -1.611723 0.204982 16 8 0 2.233058 -0.470331 -1.412411 17 6 0 3.416889 -1.127743 -0.932492 18 6 0 3.713902 -0.464531 0.412003 19 7 0 2.394179 -0.011428 0.809836 20 6 0 2.317423 0.899241 1.944329 21 1 0 1.483541 1.592502 1.816816 22 1 0 2.152156 0.351913 2.875811 23 1 0 3.232324 1.497108 2.060408 24 1 0 4.143593 -1.163702 1.135516 25 1 0 4.427968 0.371532 0.289893 26 1 0 3.204837 -2.194915 -0.822571 27 1 0 4.222883 -0.998642 -1.657896 28 1 0 2.127665 1.464851 -0.701864 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4507480 0.3285614 0.3154913 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 1008.3236980657 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= 1.97D-06 NBF= 483 NBsUse= 481 1.00D-06 EigRej= 7.86D-07 NBFU= 481 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385382/Gau-570433.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.992828 -0.119360 0.003631 -0.005765 Ang= -13.73 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) = -707.580837255 A.U. after 14 cycles NFock= 14 Conv=0.62D-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 -0.002124763 -0.001677189 -0.002371779 2 6 -0.000741854 0.001622227 0.000287775 3 6 0.001145098 -0.000771764 0.000728270 4 6 -0.000024833 -0.000491755 0.000718271 5 6 0.000346879 -0.000146775 -0.000292859 6 6 -0.000079720 -0.000133964 -0.000561196 7 6 0.000356995 -0.000782938 0.000720482 8 1 -0.000116644 0.000356464 0.000704484 9 1 -0.000010331 0.000011368 -0.000046744 10 8 0.000128938 0.000295408 0.000176094 11 6 -0.000290633 -0.000207810 -0.000003899 12 8 -0.000191255 0.000164697 -0.000189498 13 1 0.000070239 0.000003461 -0.000009503 14 1 0.000048732 0.000034229 0.000013930 15 1 -0.000574395 0.000327274 0.000113695 16 8 0.000837630 -0.001036952 -0.000674275 17 6 -0.000859936 0.000897229 0.001205809 18 6 0.000606947 0.000612983 -0.003633537 19 7 0.001379870 0.001899123 0.003702431 20 6 -0.001057894 -0.000310487 -0.001826900 21 1 0.001687603 0.000739616 0.000210573 22 1 0.000458721 -0.000049391 -0.001107855 23 1 -0.000677833 -0.001235635 -0.000200356 24 1 -0.000643055 -0.000236056 0.001463501 25 1 -0.000035807 0.000109523 0.001197005 26 1 -0.000181810 -0.000166714 0.000186249 27 1 -0.000218632 -0.000031800 -0.000096596 28 1 0.000761745 0.000205628 -0.000413571 ------------------------------------------------------------------- Cartesian Forces: Max 0.003702431 RMS 0.000960896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002352547 RMS 0.000553026 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= -1.81D-03 DEPred=-1.53D-03 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 8.06D-01 DXNew= 3.7296D+00 2.4175D+00 Trust test= 1.19D+00 RLast= 8.06D-01 DXMaxT set to 2.42D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00181 0.00640 0.01259 0.01351 0.01497 Eigenvalues --- 0.01655 0.02075 0.02112 0.02154 0.02189 Eigenvalues --- 0.02229 0.02253 0.02307 0.02339 0.02630 Eigenvalues --- 0.03944 0.04503 0.05603 0.05901 0.06205 Eigenvalues --- 0.06612 0.07577 0.07633 0.07907 0.08143 Eigenvalues --- 0.08745 0.08830 0.10015 0.11151 0.11693 Eigenvalues --- 0.11781 0.11928 0.14787 0.15972 0.15992 Eigenvalues --- 0.16008 0.16074 0.16645 0.16972 0.18006 Eigenvalues --- 0.21775 0.22468 0.23597 0.23712 0.24557 Eigenvalues --- 0.24850 0.25073 0.26628 0.29143 0.31911 Eigenvalues --- 0.33793 0.34094 0.34390 0.34453 0.34498 Eigenvalues --- 0.34676 0.34743 0.34814 0.34919 0.34965 Eigenvalues --- 0.35576 0.35728 0.35750 0.36602 0.37026 Eigenvalues --- 0.37671 0.39324 0.39787 0.40826 0.42076 Eigenvalues --- 0.42801 0.45056 0.46847 0.47064 0.48785 Eigenvalues --- 0.49603 0.49975 0.56015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-1.26801052D-03. DidBck=F Rises=F RFO-DIIS coefs: 1.88954 -0.88954 Iteration 1 RMS(Cart)= 0.13373344 RMS(Int)= 0.00880615 Iteration 2 RMS(Cart)= 0.01744095 RMS(Int)= 0.00018014 Iteration 3 RMS(Cart)= 0.00018346 RMS(Int)= 0.00014804 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00014804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84494 0.00235 -0.00990 0.00750 -0.00240 2.84254 R2 2.69296 0.00064 0.01215 -0.00019 0.01211 2.70507 R3 2.75761 0.00144 -0.00578 0.00396 -0.00176 2.75586 R4 2.09593 -0.00063 0.00174 -0.00222 -0.00048 2.09546 R5 2.65755 0.00080 0.00456 0.00066 0.00522 2.66277 R6 2.62360 0.00083 -0.00368 0.00209 -0.00159 2.62200 R7 2.58997 0.00029 -0.00275 0.00154 -0.00121 2.58876 R8 2.04391 -0.00032 0.00025 -0.00067 -0.00042 2.04349 R9 2.62945 -0.00050 0.00583 -0.00278 0.00306 2.63251 R10 2.60203 -0.00019 -0.00120 -0.00021 -0.00141 2.60061 R11 2.59503 -0.00012 -0.00354 0.00114 -0.00239 2.59263 R12 2.59544 0.00018 -0.00178 0.00081 -0.00097 2.59447 R13 2.65567 -0.00048 0.00359 -0.00256 0.00104 2.65670 R14 2.04447 -0.00002 0.00004 -0.00015 -0.00012 2.04435 R15 2.04910 -0.00041 0.00000 -0.00009 -0.00008 2.04902 R16 2.70915 -0.00023 -0.00020 -0.00048 -0.00070 2.70845 R17 2.70268 -0.00001 -0.00074 0.00027 -0.00047 2.70220 R18 2.05780 0.00004 -0.00011 0.00017 0.00006 2.05787 R19 2.07169 0.00002 -0.00016 0.00010 -0.00006 2.07164 R20 2.71488 -0.00018 0.00410 -0.00295 0.00119 2.71606 R21 2.88809 -0.00056 -0.00021 -0.00512 -0.00546 2.88263 R22 2.06656 -0.00021 0.00165 -0.00104 0.00061 2.06717 R23 2.06362 0.00010 -0.00087 0.00050 -0.00038 2.06324 R24 2.74189 -0.00041 0.01901 -0.00163 0.01726 2.75915 R25 2.06746 -0.00102 0.00108 -0.00319 -0.00211 2.06535 R26 2.09052 -0.00070 -0.00143 -0.00267 -0.00410 2.08642 R27 2.75296 -0.00131 0.00344 -0.00199 0.00146 2.75442 R28 2.06338 -0.00090 0.00482 -0.00330 0.00151 2.06489 R29 2.06538 -0.00012 0.00212 -0.00091 0.00121 2.06659 R30 2.07695 0.00061 -0.00111 0.00152 0.00042 2.07736 A1 1.93907 -0.00029 0.00185 -0.00566 -0.00368 1.93538 A2 1.98014 0.00108 -0.00045 0.00625 0.00589 1.98603 A3 1.89024 0.00015 0.00031 0.00291 0.00316 1.89339 A4 1.81726 -0.00033 -0.00092 0.00087 -0.00032 1.81693 A5 1.89267 -0.00035 -0.00084 -0.00501 -0.00580 1.88687 A6 1.94262 -0.00035 0.00001 -0.00013 -0.00009 1.94253 A7 2.08197 0.00066 -0.00058 0.00573 0.00497 2.08694 A8 2.09480 0.00044 -0.00358 -0.00108 -0.00483 2.08996 A9 2.10609 -0.00109 0.00393 -0.00361 0.00019 2.10628 A10 2.04157 0.00038 -0.00236 0.00172 -0.00064 2.04093 A11 2.11143 -0.00028 0.00228 -0.00235 -0.00010 2.11134 A12 2.13009 -0.00010 0.00005 0.00079 0.00082 2.13091 A13 2.13259 0.00009 -0.00220 0.00068 -0.00154 2.13104 A14 2.24115 -0.00018 0.00441 -0.00159 0.00278 2.24393 A15 1.90885 0.00009 -0.00194 0.00098 -0.00097 1.90788 A16 2.12649 -0.00010 0.00441 -0.00184 0.00254 2.12902 A17 1.91375 0.00002 -0.00071 0.00031 -0.00043 1.91332 A18 2.24222 0.00009 -0.00324 0.00159 -0.00172 2.24050 A19 2.03405 0.00026 -0.00273 0.00164 -0.00109 2.03296 A20 2.12163 -0.00009 -0.00130 0.00054 -0.00081 2.12082 A21 2.12748 -0.00017 0.00417 -0.00219 0.00192 2.12940 A22 2.12556 0.00046 -0.00081 0.00142 0.00054 2.12611 A23 2.07540 0.00036 -0.01236 0.00572 -0.00675 2.06865 A24 2.08218 -0.00082 0.01348 -0.00714 0.00622 2.08841 A25 1.83822 -0.00006 0.00172 -0.00048 0.00126 1.83947 A26 1.87677 -0.00003 -0.00057 0.00045 -0.00013 1.87663 A27 1.90863 0.00007 -0.00003 0.00045 0.00042 1.90905 A28 1.90636 0.00004 -0.00027 0.00027 0.00001 1.90636 A29 1.91139 -0.00003 -0.00018 -0.00031 -0.00049 1.91090 A30 1.91069 -0.00003 0.00076 -0.00052 0.00024 1.91093 A31 1.94860 -0.00002 0.00027 -0.00031 -0.00004 1.94856 A32 1.83971 -0.00001 0.00238 -0.00055 0.00183 1.84154 A33 1.90800 -0.00058 -0.00119 -0.00223 -0.00402 1.90399 A34 1.82910 0.00100 -0.00276 -0.00025 -0.00371 1.82539 A35 1.89689 -0.00035 0.00073 0.00339 0.00429 1.90118 A36 1.90942 -0.00040 0.00289 -0.00305 0.00011 1.90953 A37 1.95275 0.00000 -0.00228 0.00118 -0.00091 1.95184 A38 1.97104 -0.00046 -0.00037 -0.00211 -0.00238 1.96866 A39 1.90208 0.00020 0.00182 0.00090 0.00265 1.90473 A40 1.77211 -0.00036 -0.00887 0.00146 -0.00821 1.76391 A41 1.96144 0.00063 0.00695 0.00289 0.01017 1.97161 A42 1.93510 0.00038 -0.00956 0.00068 -0.00889 1.92621 A43 1.95571 -0.00071 0.01326 -0.01204 0.00151 1.95722 A44 1.96206 -0.00020 -0.00238 -0.00081 -0.00325 1.95881 A45 1.87807 0.00025 0.00039 0.00730 0.00763 1.88570 A46 1.82734 0.00015 -0.00663 -0.00735 -0.01434 1.81300 A47 2.02611 0.00068 -0.01970 0.00307 -0.01631 2.00980 A48 2.04503 -0.00158 0.01979 -0.01269 0.00688 2.05191 A49 1.92430 -0.00074 -0.00093 -0.00767 -0.00871 1.91560 A50 1.93759 -0.00064 0.00089 -0.00719 -0.00639 1.93120 A51 1.95890 -0.00024 0.01305 0.00280 0.01580 1.97470 A52 1.87759 0.00046 -0.01533 0.00579 -0.00968 1.86790 A53 1.87830 0.00066 0.00462 0.00346 0.00802 1.88632 A54 1.88417 0.00059 -0.00317 0.00347 0.00027 1.88444 D1 1.09713 -0.00005 0.25539 -0.04927 0.20600 1.30314 D2 -2.07203 0.00049 0.24302 -0.00595 0.23699 -1.83504 D3 -0.94319 -0.00014 0.25560 -0.05059 0.20510 -0.73810 D4 2.17083 0.00040 0.24323 -0.00727 0.23608 2.40691 D5 -3.10915 -0.00056 0.25565 -0.05693 0.19870 -2.91045 D6 0.00487 -0.00002 0.24329 -0.01361 0.22969 0.23456 D7 -2.48788 -0.00073 0.01380 -0.00613 0.00768 -2.48021 D8 -0.35024 0.00022 0.01370 -0.00116 0.01255 -0.33769 D9 1.71986 -0.00052 0.01284 -0.00321 0.00958 1.72944 D10 2.75991 0.00014 0.01284 0.00290 0.01549 2.77540 D11 -1.23948 -0.00134 0.01853 -0.01834 0.00041 -1.23907 D12 0.64951 0.00011 0.01143 0.00580 0.01695 0.66646 D13 2.93331 -0.00137 0.01712 -0.01544 0.00186 2.93517 D14 -1.38607 0.00087 0.01293 0.01125 0.02398 -1.36209 D15 0.89773 -0.00061 0.01862 -0.00999 0.00889 0.90662 D16 3.11374 0.00047 0.00781 0.02892 0.03684 -3.13260 D17 -0.04157 0.00070 0.00468 0.04165 0.04642 0.00485 D18 -0.00010 -0.00009 0.02032 -0.01473 0.00564 0.00554 D19 3.12777 0.00014 0.01719 -0.00200 0.01522 -3.14019 D20 -3.11374 -0.00051 -0.01001 -0.02892 -0.03891 3.13054 D21 0.03784 -0.00059 -0.02842 -0.02827 -0.05646 -0.01862 D22 -0.00010 0.00006 -0.02259 0.01516 -0.00749 -0.00759 D23 -3.13171 -0.00001 -0.04099 0.01581 -0.02505 3.12643 D24 -0.00297 0.00008 -0.00768 0.00762 -0.00003 -0.00300 D25 3.09731 0.00019 0.00060 0.00997 0.01062 3.10793 D26 -3.13068 -0.00015 -0.00454 -0.00523 -0.00972 -3.14040 D27 -0.03040 -0.00004 0.00374 -0.00288 0.00093 -0.02947 D28 0.00644 -0.00004 -0.00352 -0.00047 -0.00404 0.00240 D29 3.11030 0.00006 0.00676 0.00103 0.00778 3.11809 D30 -3.10084 -0.00013 -0.01057 -0.00237 -0.01295 -3.11379 D31 0.00302 -0.00002 -0.00030 -0.00087 -0.00113 0.00189 D32 3.00157 -0.00006 -0.00567 -0.00012 -0.00586 2.99571 D33 -0.17708 0.00005 0.00172 0.00199 0.00368 -0.17340 D34 -0.00629 0.00000 0.00209 0.00016 0.00231 -0.00397 D35 3.12872 0.00005 0.01377 -0.00294 0.01087 3.13960 D36 -3.10249 -0.00012 -0.01041 -0.00159 -0.01195 -3.11444 D37 0.03252 -0.00007 0.00126 -0.00470 -0.00339 0.02913 D38 0.17191 0.00000 -0.00133 -0.00058 -0.00194 0.16997 D39 -3.01063 0.00011 0.01011 0.00095 0.01097 -2.99966 D40 0.00323 -0.00001 0.01087 -0.00749 0.00336 0.00659 D41 3.13480 0.00007 0.02891 -0.00807 0.02104 -3.12735 D42 -3.13176 -0.00006 -0.00078 -0.00439 -0.00523 -3.13699 D43 -0.00019 0.00002 0.01726 -0.00497 0.01245 0.01226 D44 -0.27957 0.00005 0.00244 0.00182 0.00426 -0.27530 D45 -2.35361 0.00006 0.00301 0.00168 0.00469 -2.34892 D46 1.79239 0.00001 0.00286 0.00161 0.00447 1.79687 D47 0.28147 -0.00005 -0.00250 -0.00234 -0.00483 0.27664 D48 2.35374 0.00000 -0.00297 -0.00171 -0.00467 2.34907 D49 -1.78770 -0.00006 -0.00226 -0.00264 -0.00489 -1.79259 D50 -0.06477 -0.00019 -0.03564 -0.00518 -0.04093 -0.10569 D51 2.02538 0.00018 -0.03943 -0.00226 -0.04187 1.98351 D52 -2.18280 -0.00001 -0.03514 -0.00095 -0.03606 -2.21885 D53 0.45269 0.00035 0.03932 0.01057 0.04984 0.50252 D54 2.54533 -0.00041 0.05301 -0.00140 0.05152 2.59684 D55 -1.63523 0.00061 0.05160 0.01040 0.06197 -1.57326 D56 -1.59970 0.00017 0.04125 0.00609 0.04738 -1.55232 D57 0.49294 -0.00058 0.05494 -0.00589 0.04906 0.54200 D58 2.59556 0.00044 0.05353 0.00591 0.05951 2.65508 D59 2.52968 0.00025 0.04088 0.00559 0.04638 2.57606 D60 -1.66087 -0.00051 0.05457 -0.00639 0.04806 -1.61281 D61 0.44176 0.00051 0.05316 0.00541 0.05851 0.50027 D62 -0.67184 -0.00010 -0.03248 -0.00902 -0.04134 -0.71319 D63 -2.94454 0.00006 -0.01518 0.00322 -0.01182 -2.95636 D64 -2.76853 -0.00029 -0.04173 -0.00761 -0.04920 -2.81773 D65 1.24196 -0.00013 -0.02443 0.00464 -0.01968 1.22228 D66 1.39683 0.00004 -0.05011 -0.00775 -0.05788 1.33895 D67 -0.87586 0.00020 -0.03282 0.00450 -0.02836 -0.90422 D68 0.39590 0.00167 0.14215 0.07630 0.21860 0.61450 D69 2.47490 0.00136 0.12294 0.07399 0.19716 2.67206 D70 -1.69783 0.00150 0.12845 0.07531 0.20393 -1.49390 D71 2.57186 0.00105 0.13249 0.05638 0.18866 2.76052 D72 -1.63232 0.00074 0.11328 0.05407 0.16722 -1.46511 D73 0.47813 0.00088 0.11879 0.05539 0.17398 0.65211 Item Value Threshold Converged? Maximum Force 0.002353 0.000450 NO RMS Force 0.000553 0.000300 NO Maximum Displacement 0.557099 0.001800 NO RMS Displacement 0.147003 0.001200 NO Predicted change in Energy=-8.580632D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.291465 -0.198839 -0.125449 2 6 0 -0.150961 -0.234734 1.371752 3 6 0 0.858644 0.526246 1.993924 4 6 0 0.944837 0.445146 3.358715 5 6 0 0.078463 -0.346327 4.109448 6 6 0 -0.912141 -1.094778 3.525667 7 6 0 -1.012645 -1.018693 2.125463 8 1 0 -1.785945 -1.578953 1.611840 9 1 0 -1.579653 -1.708258 4.115934 10 8 0 0.411232 -0.261350 5.438732 11 6 0 1.375612 0.795593 5.522706 12 8 0 1.851641 1.050287 4.198596 13 1 0 2.205539 0.478346 6.152345 14 1 0 0.890589 1.696383 5.916560 15 1 0 1.531924 1.139828 1.411197 16 8 0 0.746263 -0.958656 -0.753846 17 6 0 1.164444 -0.282738 -1.951357 18 6 0 0.190978 0.882939 -2.094451 19 7 0 -0.151346 1.135208 -0.697665 20 6 0 -1.258282 2.044351 -0.428069 21 1 0 -1.656455 1.855203 0.571761 22 1 0 -0.917127 3.083221 -0.445565 23 1 0 -2.083209 1.946099 -1.147991 24 1 0 0.639843 1.757082 -2.572890 25 1 0 -0.686801 0.579388 -2.691414 26 1 0 2.194937 0.061200 -1.823285 27 1 0 1.120696 -0.976228 -2.793514 28 1 0 -1.265212 -0.653844 -0.398168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504207 0.000000 3 C 2.517983 1.409075 0.000000 4 C 3.752673 2.368762 1.369912 0.000000 5 C 4.253581 2.749558 2.417748 1.393066 0.000000 6 C 3.810327 2.440987 2.847742 2.418183 1.371961 7 C 2.501772 1.387505 2.430197 2.737786 2.361946 8 H 2.675137 2.130197 3.401720 3.821743 3.351631 9 H 4.682638 3.426801 3.929532 3.403465 2.145751 10 O 5.608725 4.105740 3.561908 2.260607 1.372936 11 C 5.972411 4.541191 3.576605 2.234108 2.232459 12 O 4.985035 3.694961 2.474113 1.376186 2.258902 13 H 6.790015 5.377327 4.371371 3.065100 3.062346 14 H 6.441661 5.046714 4.093570 2.848001 2.845675 15 H 2.734603 2.173264 1.081369 2.149437 3.406136 16 O 1.431463 2.418107 3.125349 4.350087 4.946972 17 C 2.336803 3.574303 4.038962 5.364225 6.157658 18 C 2.297817 3.657961 4.157863 5.522408 6.325513 19 N 1.458336 2.481779 2.938634 4.258171 5.035483 20 C 2.461344 3.108013 3.556975 4.663788 5.300121 21 H 2.562887 2.697098 3.180315 4.064738 4.513525 22 H 3.356463 3.859854 3.955072 4.989879 5.788017 23 H 2.976021 3.852106 4.532341 5.633145 6.129332 24 H 3.268475 4.489198 4.734831 6.082609 7.028024 25 H 2.710370 4.178425 4.933926 6.267721 6.906106 26 H 3.021997 3.974806 4.071000 5.344464 6.312121 27 H 3.117226 4.417733 5.024506 6.316736 7.009558 28 H 1.108869 2.133032 3.409616 4.495138 4.713665 6 7 8 9 10 6 C 0.000000 7 C 1.405867 0.000000 8 H 2.158863 1.084294 0.000000 9 H 1.081825 2.181507 2.515902 0.000000 10 O 2.470979 3.684935 4.605298 2.794094 0.000000 11 C 3.577078 4.531740 5.561366 4.120906 1.433251 12 O 3.562672 4.096668 5.180371 4.403428 2.309352 13 H 4.369678 5.367831 6.385970 4.822435 2.067832 14 H 4.093506 5.036503 6.035087 4.575579 2.071430 15 H 3.929109 3.412362 4.294215 5.010898 4.409114 16 O 4.591630 3.374579 3.520414 5.448536 6.240714 17 C 5.913493 4.679936 4.804304 6.809859 7.428405 18 C 6.059205 4.782529 4.868853 6.958327 7.622779 19 N 4.836132 3.653926 3.920764 5.770276 6.318405 20 C 5.060234 3.995385 4.191418 5.901975 6.520958 21 H 4.240513 3.329829 3.590538 5.026461 5.695835 22 H 5.764233 4.842004 5.169490 6.648645 6.897510 23 H 5.697491 4.544403 4.486761 6.427814 7.381056 24 H 6.908991 5.701768 5.875844 7.853350 8.265133 25 H 6.442492 5.085503 4.938071 7.236746 8.246927 26 H 6.292973 5.200708 5.507959 7.256228 7.484821 27 H 6.639165 5.361835 5.312154 7.454409 8.293628 28 H 3.964286 2.562346 2.273131 4.646265 6.085551 11 12 13 14 15 11 C 0.000000 12 O 1.429944 0.000000 13 H 1.088976 2.066276 0.000000 14 H 1.096263 2.071826 1.807844 0.000000 15 H 4.128854 2.807103 4.834232 4.584688 0.000000 16 O 6.547410 5.457508 7.203467 7.180835 3.115816 17 C 7.554403 6.330174 8.205675 8.117637 3.669537 18 C 7.709220 6.510625 8.498929 8.082540 3.762140 19 N 6.414043 5.290797 7.273858 6.719265 2.698280 20 C 6.626350 5.662668 7.599492 6.707686 3.462125 21 H 5.901531 5.109653 6.924857 5.922798 3.373748 22 H 6.790446 5.776428 7.750408 6.757795 3.636233 23 H 7.601665 6.698620 8.593170 7.669010 4.502078 24 H 8.185627 6.915275 8.956355 8.493369 4.129136 25 H 8.471840 7.357830 9.305263 8.822305 4.697686 26 H 7.427935 6.112217 7.986539 8.017503 3.473457 27 H 8.506694 7.316463 9.128037 9.113791 4.725081 28 H 6.643160 5.809395 7.499146 7.074379 3.783521 16 17 18 19 20 16 O 0.000000 17 C 1.437279 0.000000 18 C 2.344576 1.525423 0.000000 19 N 2.278843 2.305129 1.460081 0.000000 20 C 3.625243 3.688543 2.495208 1.457577 0.000000 21 H 3.930407 4.346767 3.386295 2.096470 1.092693 22 H 4.381630 4.234386 2.964450 2.108253 1.093592 23 H 4.074171 4.019996 2.682914 2.142997 1.099294 24 H 3.270395 2.195991 1.092936 2.128186 2.878482 25 H 2.858920 2.172108 1.104085 2.137916 2.755982 26 H 2.069412 1.093898 2.182805 2.815237 4.219507 27 H 2.073825 1.091820 2.193072 3.235558 4.514284 28 H 2.065296 2.907463 2.712852 2.128638 2.698369 21 22 23 24 25 21 H 0.000000 22 H 1.757722 0.000000 23 H 1.774240 1.773753 0.000000 24 H 3.895054 2.950985 3.079136 0.000000 25 H 3.635416 3.371360 2.489982 1.777919 0.000000 26 H 4.877286 4.551447 4.723495 2.419967 3.053945 27 H 5.201408 5.113190 4.638184 2.784040 2.386925 28 H 2.718300 3.753540 2.826846 3.764467 2.667283 26 27 28 26 H 0.000000 27 H 1.780897 0.000000 28 H 3.809840 3.396199 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 1.774182 0.605789 -0.074800 2 6 0 0.270468 0.591312 -0.039072 3 6 0 -0.416985 -0.629534 -0.188851 4 6 0 -1.785625 -0.578819 -0.158677 5 6 0 -2.478435 0.617202 0.015051 6 6 0 -1.830511 1.817360 0.163685 7 6 0 -0.425435 1.778748 0.136670 8 1 0 0.139010 2.695922 0.262717 9 1 0 -2.376246 2.741981 0.296326 10 8 0 -3.829672 0.377407 -0.025080 11 6 0 -3.963817 -1.049323 0.000526 12 8 0 -2.685984 -1.607660 -0.315928 13 1 0 -4.690703 -1.357457 -0.749513 14 1 0 -4.262186 -1.365865 1.006791 15 1 0 0.120664 -1.557873 -0.324796 16 8 0 2.254619 0.435043 -1.412377 17 6 0 3.432526 -0.388168 -1.387275 18 6 0 3.730927 -0.586741 0.095439 19 7 0 2.390821 -0.488196 0.666615 20 6 0 2.281068 -0.393003 2.116933 21 1 0 1.320365 0.052573 2.386173 22 1 0 2.311794 -1.386903 2.572083 23 1 0 3.077575 0.213027 2.571631 24 1 0 4.200605 -1.549863 0.310635 25 1 0 4.401127 0.210168 0.462552 26 1 0 3.214139 -1.335516 -1.888724 27 1 0 4.241092 0.119182 -1.917263 28 1 0 2.125133 1.590736 0.294390 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4565374 0.3271545 0.3161193 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 1008.2808461203 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= 1.83D-06 NBF= 483 NBsUse= 481 1.00D-06 EigRej= 7.59D-07 NBFU= 481 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385382/Gau-570433.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.966571 -0.256391 0.001384 -0.001276 Ang= -29.71 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) = -707.581988423 A.U. after 14 cycles NFock= 14 Conv=0.53D-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 -0.000317436 -0.000788508 -0.003138332 2 6 0.001398004 0.002249911 0.001344700 3 6 0.000604931 -0.001696305 -0.000235728 4 6 -0.001822148 -0.001471526 0.001989633 5 6 0.001692365 0.001137981 -0.000373957 6 6 -0.000800073 -0.000396401 -0.001836920 7 6 -0.000569346 0.000011745 0.000939151 8 1 0.000095897 -0.000562226 0.001315467 9 1 -0.000083884 -0.000075296 -0.000161920 10 8 0.000201974 0.000168760 0.000643377 11 6 -0.000277782 -0.000355344 -0.000020168 12 8 0.000403728 0.000466024 -0.000392645 13 1 0.000057693 0.000013152 0.000031334 14 1 0.000055859 0.000073644 0.000027436 15 1 -0.000368215 -0.000090434 -0.000189184 16 8 0.000006280 -0.000512940 -0.000594747 17 6 -0.000715187 0.000762787 0.001249799 18 6 -0.000717798 0.001804122 0.001032099 19 7 0.000055037 0.000847308 0.000872840 20 6 0.000816394 0.000877809 -0.000981241 21 1 0.001458452 -0.000122265 -0.001189226 22 1 0.000535970 -0.000826346 -0.001874286 23 1 -0.001033621 -0.001842209 -0.000596850 24 1 -0.000280429 0.000062949 0.001569273 25 1 -0.000966654 0.000811967 0.000590796 26 1 -0.000285304 -0.000232731 0.000183325 27 1 0.000012321 -0.000358191 0.000080555 28 1 0.000842972 0.000042563 -0.000284582 ------------------------------------------------------------------- Cartesian Forces: Max 0.003138332 RMS 0.000949681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004923988 RMS 0.000931144 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= -1.15D-03 DEPred=-8.58D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 7.51D-01 DXNew= 4.0658D+00 2.2527D+00 Trust test= 1.34D+00 RLast= 7.51D-01 DXMaxT set to 2.42D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00160 0.00655 0.00989 0.01320 0.01494 Eigenvalues --- 0.01625 0.02079 0.02118 0.02177 0.02208 Eigenvalues --- 0.02231 0.02259 0.02307 0.02338 0.02631 Eigenvalues --- 0.03964 0.04535 0.05613 0.05885 0.06206 Eigenvalues --- 0.06598 0.07530 0.07577 0.08004 0.08104 Eigenvalues --- 0.08719 0.08817 0.10015 0.11119 0.11691 Eigenvalues --- 0.11715 0.11928 0.14691 0.15978 0.15991 Eigenvalues --- 0.16021 0.16068 0.16656 0.16900 0.17985 Eigenvalues --- 0.21705 0.22475 0.23526 0.23688 0.24525 Eigenvalues --- 0.24809 0.25033 0.26603 0.29127 0.31754 Eigenvalues --- 0.33780 0.34094 0.34390 0.34442 0.34496 Eigenvalues --- 0.34644 0.34729 0.34816 0.34919 0.34965 Eigenvalues --- 0.35529 0.35725 0.35750 0.36617 0.37043 Eigenvalues --- 0.37644 0.39335 0.39847 0.41159 0.42042 Eigenvalues --- 0.42604 0.45271 0.46850 0.47039 0.48787 Eigenvalues --- 0.49607 0.50060 0.58542 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 RFO step: Lambda=-1.27935358D-03. DidBck=F Rises=F RFO-DIIS coefs: 2.17057 -2.00000 0.82943 Iteration 1 RMS(Cart)= 0.07467983 RMS(Int)= 0.00588966 Iteration 2 RMS(Cart)= 0.00678579 RMS(Int)= 0.00018153 Iteration 3 RMS(Cart)= 0.00008398 RMS(Int)= 0.00016973 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00016973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84254 0.00313 0.00642 0.00284 0.00926 2.85180 R2 2.70507 -0.00056 0.00285 0.00256 0.00527 2.71034 R3 2.75586 0.00120 0.00333 0.00257 0.00595 2.76180 R4 2.09546 -0.00069 -0.00218 0.00008 -0.00210 2.09336 R5 2.66277 -0.00075 0.00186 -0.00224 -0.00029 2.66248 R6 2.62200 0.00159 0.00157 0.00192 0.00358 2.62558 R7 2.58876 0.00104 0.00114 0.00216 0.00331 2.59207 R8 2.04349 -0.00018 -0.00072 -0.00026 -0.00098 2.04252 R9 2.63251 -0.00170 -0.00185 -0.00244 -0.00438 2.62813 R10 2.60061 0.00019 -0.00053 0.00008 -0.00045 2.60017 R11 2.59263 0.00085 0.00049 0.00110 0.00150 2.59413 R12 2.59447 0.00059 0.00053 0.00096 0.00148 2.59595 R13 2.65670 -0.00115 -0.00213 -0.00163 -0.00377 2.65293 R14 2.04435 0.00001 -0.00017 0.00020 0.00003 2.04438 R15 2.04902 -0.00040 -0.00010 -0.00048 -0.00058 2.04844 R16 2.70845 -0.00017 -0.00063 -0.00033 -0.00095 2.70750 R17 2.70220 0.00014 0.00013 0.00083 0.00096 2.70316 R18 2.05787 0.00006 0.00018 0.00011 0.00028 2.05815 R19 2.07164 0.00005 0.00008 0.00008 0.00017 2.07180 R20 2.71606 -0.00058 -0.00244 -0.00072 -0.00331 2.71276 R21 2.88263 0.00019 -0.00619 0.00138 -0.00478 2.87785 R22 2.06717 -0.00032 -0.00083 0.00032 -0.00051 2.06666 R23 2.06324 0.00016 0.00037 0.00032 0.00070 2.06394 R24 2.75915 -0.00492 0.00248 0.01152 0.01421 2.77336 R25 2.06535 -0.00075 -0.00348 0.00061 -0.00286 2.06249 R26 2.08642 0.00023 -0.00346 -0.00031 -0.00378 2.08264 R27 2.75442 -0.00340 -0.00151 0.00156 0.00006 2.75448 R28 2.06489 -0.00160 -0.00272 0.00074 -0.00198 2.06291 R29 2.06659 -0.00059 -0.00056 -0.00066 -0.00121 2.06538 R30 2.07736 0.00133 0.00152 0.00054 0.00206 2.07942 A1 1.93538 -0.00047 -0.00604 -0.00734 -0.01353 1.92185 A2 1.98603 0.00165 0.00731 0.00837 0.01557 2.00160 A3 1.89339 0.00014 0.00341 0.00110 0.00451 1.89791 A4 1.81693 -0.00028 0.00048 0.00745 0.00826 1.82519 A5 1.88687 -0.00039 -0.00601 0.00111 -0.00497 1.88189 A6 1.94253 -0.00076 -0.00012 -0.01103 -0.01122 1.93131 A7 2.08694 0.00086 0.00636 0.00699 0.01273 2.09967 A8 2.08996 0.00032 -0.00232 -0.00594 -0.00886 2.08110 A9 2.10628 -0.00118 -0.00344 -0.00102 -0.00465 2.10163 A10 2.04093 0.00054 0.00145 0.00013 0.00176 2.04269 A11 2.11134 -0.00063 -0.00224 -0.00259 -0.00496 2.10638 A12 2.13091 0.00010 0.00091 0.00242 0.00320 2.13411 A13 2.13104 0.00040 0.00025 0.00109 0.00137 2.13242 A14 2.24393 -0.00075 -0.00086 -0.00146 -0.00231 2.24162 A15 1.90788 0.00034 0.00068 0.00023 0.00090 1.90878 A16 2.12902 -0.00060 -0.00115 -0.00143 -0.00262 2.12640 A17 1.91332 0.00021 0.00016 0.00094 0.00114 1.91447 A18 2.24050 0.00040 0.00100 0.00052 0.00161 2.24210 A19 2.03296 0.00043 0.00126 0.00082 0.00211 2.03508 A20 2.12082 -0.00001 0.00026 -0.00012 0.00019 2.12101 A21 2.12940 -0.00041 -0.00163 -0.00070 -0.00230 2.12710 A22 2.12611 0.00042 0.00139 0.00037 0.00203 2.12813 A23 2.06865 0.00115 0.00362 0.00211 0.00573 2.07437 A24 2.08841 -0.00157 -0.00529 -0.00245 -0.00775 2.08066 A25 1.83947 -0.00025 -0.00013 -0.00048 -0.00065 1.83883 A26 1.87663 -0.00004 0.00038 0.00023 0.00060 1.87724 A27 1.90905 0.00005 0.00052 -0.00014 0.00039 1.90943 A28 1.90636 0.00007 0.00026 0.00047 0.00073 1.90709 A29 1.91090 0.00001 -0.00040 -0.00000 -0.00040 1.91049 A30 1.91093 -0.00005 -0.00043 -0.00009 -0.00052 1.91041 A31 1.94856 -0.00004 -0.00030 -0.00044 -0.00074 1.94781 A32 1.84154 -0.00025 -0.00008 -0.00011 -0.00020 1.84134 A33 1.90399 -0.00111 -0.00359 0.00299 -0.00041 1.90358 A34 1.82539 0.00089 -0.00177 0.00124 -0.00029 1.82510 A35 1.90118 -0.00043 0.00433 -0.00456 -0.00018 1.90100 A36 1.90953 -0.00051 -0.00256 0.00106 -0.00170 1.90783 A37 1.95184 -0.00009 0.00106 0.00030 0.00122 1.95306 A38 1.96866 0.00007 -0.00244 0.00216 -0.00024 1.96842 A39 1.90473 0.00005 0.00140 -0.00040 0.00103 1.90576 A40 1.76391 -0.00037 -0.00134 0.00481 0.00406 1.76796 A41 1.97161 0.00050 0.00542 0.00514 0.01033 1.98193 A42 1.92621 0.00095 -0.00149 -0.00393 -0.00542 1.92079 A43 1.95722 -0.00071 -0.01059 0.00084 -0.01004 1.94718 A44 1.95881 -0.00045 -0.00159 -0.00645 -0.00789 1.95092 A45 1.88570 0.00008 0.00856 -0.00038 0.00818 1.89387 A46 1.81300 0.00106 -0.01061 0.00151 -0.00924 1.80376 A47 2.00980 0.00167 -0.00072 -0.00674 -0.00845 2.00135 A48 2.05191 -0.00364 -0.01041 -0.00988 -0.02064 2.03127 A49 1.91560 -0.00075 -0.00932 0.00569 -0.00360 1.91199 A50 1.93120 -0.00101 -0.00831 -0.00432 -0.01262 1.91858 A51 1.97470 -0.00129 0.00633 -0.00113 0.00529 1.98000 A52 1.86790 0.00148 0.00296 0.00060 0.00350 1.87141 A53 1.88632 0.00073 0.00508 -0.00011 0.00506 1.89139 A54 1.88444 0.00107 0.00327 -0.00064 0.00270 1.88714 D1 1.30314 -0.00028 0.00301 -0.00288 0.00015 1.30329 D2 -1.83504 0.00020 0.05081 -0.01163 0.03932 -1.79572 D3 -0.73810 -0.00067 0.00176 -0.01277 -0.01109 -0.74919 D4 2.40691 -0.00018 0.04956 -0.02151 0.02808 2.43499 D5 -2.91045 -0.00095 -0.00579 -0.00517 -0.01106 -2.92151 D6 0.23456 -0.00047 0.04202 -0.01392 0.02810 0.26267 D7 -2.48021 -0.00084 -0.00388 0.01094 0.00710 -2.47311 D8 -0.33769 0.00071 0.00192 0.02158 0.02342 -0.31426 D9 1.72944 -0.00050 -0.00076 0.01320 0.01240 1.74183 D10 2.77540 0.00036 0.00617 -0.02556 -0.01917 2.75623 D11 -1.23907 -0.00237 -0.01680 -0.04216 -0.05906 -1.29813 D12 0.66646 0.00021 0.00918 -0.02615 -0.01686 0.64960 D13 2.93517 -0.00252 -0.01378 -0.04275 -0.05675 2.87842 D14 -1.36209 0.00119 0.01601 -0.02640 -0.01030 -1.37239 D15 0.90662 -0.00154 -0.00695 -0.04300 -0.05019 0.85643 D16 -3.13260 0.00027 0.03584 -0.00244 0.03364 -3.09896 D17 0.00485 0.00038 0.04997 -0.01207 0.03806 0.04291 D18 0.00554 -0.00022 -0.01235 0.00638 -0.00600 -0.00046 D19 -3.14019 -0.00011 0.00178 -0.00325 -0.00158 3.14141 D20 3.13054 -0.00033 -0.03621 -0.00106 -0.03683 3.09371 D21 -0.01862 -0.00012 -0.03960 0.00421 -0.03523 -0.05386 D22 -0.00759 0.00016 0.01229 -0.00992 0.00235 -0.00524 D23 3.12643 0.00037 0.00890 -0.00465 0.00395 3.13037 D24 -0.00300 0.00016 0.00713 0.00094 0.00808 0.00508 D25 3.10793 0.00009 0.01188 -0.00554 0.00628 3.11422 D26 -3.14040 0.00004 -0.00715 0.01070 0.00361 -3.13679 D27 -0.02947 -0.00002 -0.00240 0.00422 0.00181 -0.02766 D28 0.00240 -0.00005 -0.00144 -0.00516 -0.00659 -0.00419 D29 3.11809 -0.00007 0.00281 -0.00413 -0.00135 3.11673 D30 -3.11379 0.00003 -0.00530 0.00024 -0.00504 -3.11883 D31 0.00189 0.00001 -0.00104 0.00127 0.00020 0.00209 D32 2.99571 0.00007 -0.00157 0.00634 0.00487 3.00057 D33 -0.17340 0.00001 0.00270 0.00054 0.00326 -0.17014 D34 -0.00397 -0.00001 0.00075 0.00181 0.00247 -0.00150 D35 3.13960 -0.00010 -0.00011 0.00184 0.00173 3.14132 D36 -3.11444 0.00002 -0.00428 0.00058 -0.00380 -3.11824 D37 0.02913 -0.00007 -0.00514 0.00060 -0.00455 0.02459 D38 0.16997 -0.00000 -0.00103 -0.00244 -0.00346 0.16651 D39 -2.99966 -0.00004 0.00342 -0.00137 0.00214 -2.99751 D40 0.00659 -0.00004 -0.00620 0.00562 -0.00047 0.00612 D41 -3.12735 -0.00026 -0.00233 0.00027 -0.00213 -3.12947 D42 -3.13699 0.00004 -0.00539 0.00559 0.00029 -3.13670 D43 0.01226 -0.00017 -0.00152 0.00024 -0.00137 0.01088 D44 -0.27530 0.00005 0.00272 0.00288 0.00559 -0.26971 D45 -2.34892 0.00004 0.00269 0.00282 0.00551 -2.34340 D46 1.79687 0.00001 0.00257 0.00316 0.00572 1.80259 D47 0.27664 -0.00004 -0.00332 -0.00203 -0.00535 0.27129 D48 2.34907 0.00000 -0.00270 -0.00206 -0.00477 2.34430 D49 -1.79259 -0.00007 -0.00361 -0.00267 -0.00629 -1.79888 D50 -0.10569 0.00008 -0.01468 -0.01210 -0.02657 -0.13226 D51 1.98351 0.00024 -0.01224 -0.01333 -0.02539 1.95812 D52 -2.21885 -0.00025 -0.00945 -0.01590 -0.02525 -2.24410 D53 0.50252 0.00017 0.02167 -0.00366 0.01818 0.52070 D54 2.59684 -0.00065 0.01087 0.00265 0.01363 2.61048 D55 -1.57326 0.00048 0.02442 0.00288 0.02741 -1.54585 D56 -1.55232 0.00021 0.01700 0.00088 0.01794 -1.53438 D57 0.54200 -0.00062 0.00620 0.00718 0.01340 0.55539 D58 2.65508 0.00052 0.01975 0.00742 0.02717 2.68225 D59 2.57606 0.00015 0.01617 -0.00047 0.01582 2.59188 D60 -1.61281 -0.00067 0.00538 0.00584 0.01128 -1.60153 D61 0.50027 0.00046 0.01892 0.00608 0.02505 0.52533 D62 -0.71319 0.00023 -0.01812 0.01853 0.00042 -0.71276 D63 -2.95636 -0.00026 0.00032 0.03351 0.03362 -2.92273 D64 -2.81773 0.00020 -0.01869 0.00926 -0.00937 -2.82711 D65 1.22228 -0.00030 -0.00025 0.02424 0.02383 1.24611 D66 1.33895 0.00094 -0.02103 0.01387 -0.00702 1.33193 D67 -0.90422 0.00044 -0.00259 0.02885 0.02618 -0.87804 D68 0.61450 0.00080 0.12334 0.09690 0.21989 0.83439 D69 2.67206 0.00154 0.11615 0.09853 0.21444 2.88651 D70 -1.49390 0.00128 0.11894 0.09375 0.21241 -1.28149 D71 2.76052 0.00061 0.09730 0.08396 0.18149 2.94201 D72 -1.46511 0.00134 0.09011 0.08559 0.17605 -1.28906 D73 0.65211 0.00108 0.09290 0.08081 0.17402 0.82613 Item Value Threshold Converged? Maximum Force 0.004924 0.000450 NO RMS Force 0.000931 0.000300 NO Maximum Displacement 0.593263 0.001800 NO RMS Displacement 0.076511 0.001200 NO Predicted change in Energy=-6.088474D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.305946 -0.151898 -0.113327 2 6 0 -0.165716 -0.181974 1.388951 3 6 0 0.851060 0.559121 2.022991 4 6 0 0.949734 0.442896 3.386154 5 6 0 0.096288 -0.370495 4.123857 6 6 0 -0.900584 -1.102659 3.528339 7 6 0 -1.017511 -0.988013 2.134051 8 1 0 -1.797696 -1.539026 1.621485 9 1 0 -1.561533 -1.734019 4.107048 10 8 0 0.441765 -0.319444 5.452444 11 6 0 1.405479 0.735914 5.553620 12 8 0 1.863211 1.030573 4.230803 13 1 0 2.244851 0.402280 6.162175 14 1 0 0.925519 1.624443 5.980399 15 1 0 1.516244 1.187410 1.447643 16 8 0 0.727687 -0.938901 -0.721029 17 6 0 1.176006 -0.281922 -1.916075 18 6 0 0.205479 0.876594 -2.103492 19 7 0 -0.160567 1.172725 -0.713467 20 6 0 -1.302463 2.057479 -0.518788 21 1 0 -1.602279 2.041374 0.530755 22 1 0 -1.022040 3.086049 -0.759506 23 1 0 -2.174891 1.787885 -1.132814 24 1 0 0.650849 1.743645 -2.594479 25 1 0 -0.664938 0.548549 -2.694554 26 1 0 2.202032 0.065625 -1.766047 27 1 0 1.154744 -0.990138 -2.747253 28 1 0 -1.280385 -0.600950 -0.388907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509108 0.000000 3 C 2.531416 1.408923 0.000000 4 C 3.765219 2.371394 1.371662 0.000000 5 C 4.261842 2.753888 2.418161 1.390748 0.000000 6 C 3.810416 2.442268 2.845319 2.415084 1.372756 7 C 2.501224 1.389398 2.428480 2.735930 2.362457 8 H 2.675634 2.135187 3.402842 3.819744 3.348806 9 H 4.678800 3.427127 3.927135 3.400751 2.146590 10 O 5.618269 4.110950 3.563783 2.260255 1.373720 11 C 5.985940 4.544848 3.578265 2.234161 2.232117 12 O 4.997494 3.696342 2.474096 1.375949 2.257531 13 H 6.796734 5.379206 4.370365 3.063539 3.060759 14 H 6.465708 5.053249 4.098966 2.850745 2.848535 15 H 2.747863 2.169711 1.080853 2.152454 3.406679 16 O 1.434250 2.413115 3.128728 4.339081 4.918808 17 C 2.337304 3.568390 4.040939 5.356323 6.136319 18 C 2.297849 3.668175 4.188726 5.556817 6.351931 19 N 1.461482 2.501079 2.981293 4.309561 5.084015 20 C 2.457395 3.153856 3.652859 4.788302 5.422703 21 H 2.627881 2.782712 3.231519 4.149844 4.648938 22 H 3.378555 4.003639 4.199542 5.297230 6.086508 23 H 2.880116 3.778416 4.541514 5.656267 6.119596 24 H 3.265679 4.499167 4.771186 6.127745 7.064925 25 H 2.698562 4.178265 4.955159 6.292324 6.922054 26 H 3.011437 3.952410 4.052835 5.315614 6.270193 27 H 3.126312 4.416438 5.024705 6.301928 6.979716 28 H 1.107756 2.139814 3.421414 4.507120 4.723703 6 7 8 9 10 6 C 0.000000 7 C 1.403871 0.000000 8 H 2.152050 1.083987 0.000000 9 H 1.081838 2.178348 2.504360 0.000000 10 O 2.473360 3.686218 4.602045 2.797198 0.000000 11 C 3.577715 4.531695 5.558541 4.122658 1.432747 12 O 3.561277 4.095072 5.178187 4.403085 2.309862 13 H 4.369862 5.366721 6.381906 4.824508 2.067782 14 H 4.096869 5.039314 6.035194 4.579753 2.071582 15 H 3.926164 3.409331 4.294866 5.007983 4.411751 16 O 4.553593 3.346582 3.496439 5.402136 6.211059 17 C 5.884512 4.659786 4.789316 6.773531 7.405106 18 C 6.071106 4.788448 4.870666 6.964800 7.653660 19 N 4.870105 3.675800 3.935199 5.800796 6.372428 20 C 5.150457 4.048923 4.214365 5.986729 6.659407 21 H 4.400321 3.477025 3.747952 5.200493 5.828774 22 H 5.995468 4.997067 5.259475 6.870768 7.233839 23 H 5.630760 4.440445 4.335526 6.343199 7.392791 24 H 6.928008 5.710025 5.877555 7.867608 8.309815 25 H 6.442547 5.079445 4.926389 7.230200 8.267514 26 H 6.246729 5.165885 5.481615 7.203914 7.439989 27 H 6.604550 5.342829 5.301325 7.410328 8.257918 28 H 3.967464 2.565977 2.277998 4.645051 6.096428 11 12 13 14 15 11 C 0.000000 12 O 1.430450 0.000000 13 H 1.089126 2.066542 0.000000 14 H 1.096351 2.071963 1.807584 0.000000 15 H 4.132211 2.809086 4.834678 4.591930 0.000000 16 O 6.529597 5.448751 7.174891 7.177674 3.137860 17 C 7.542215 6.322896 8.177328 8.127193 3.686367 18 C 7.751849 6.549434 8.526738 8.150277 3.798061 19 N 6.474542 5.344314 7.324895 6.796431 2.735381 20 C 6.778910 5.799538 7.743280 6.884101 3.545275 21 H 5.998334 5.169303 7.014266 6.021811 3.360821 22 H 7.160415 6.119872 8.110786 7.166281 3.862540 23 H 7.657291 6.756344 8.641232 7.761254 4.543546 24 H 8.244787 6.968700 9.001061 8.580104 4.170978 25 H 8.506122 7.388130 9.323621 8.884926 4.724775 26 H 7.393329 6.083431 7.935481 8.004175 3.472249 27 H 8.482136 7.299210 9.083230 9.113752 4.740206 28 H 6.656929 5.821150 7.506692 7.098341 3.793716 16 17 18 19 20 16 O 0.000000 17 C 1.435530 0.000000 18 C 2.340924 1.522894 0.000000 19 N 2.290855 2.312724 1.467601 0.000000 20 C 3.625011 3.683480 2.485894 1.457606 0.000000 21 H 3.984689 4.370761 3.400582 2.093125 1.091645 22 H 4.388991 4.184769 2.862655 2.098824 1.092950 23 H 4.003735 4.015734 2.727422 2.147505 1.100382 24 H 3.272884 2.199760 1.091421 2.126629 2.867475 25 H 2.836673 2.164437 1.102087 2.137450 2.723466 26 H 2.067565 1.093630 2.181230 2.813444 4.219553 27 H 2.071373 1.092190 2.190940 3.247199 4.504652 28 H 2.063218 2.909962 2.707532 2.122559 2.661691 21 22 23 24 25 21 H 0.000000 22 H 1.758634 0.000000 23 H 1.777527 1.775853 0.000000 24 H 3.864235 2.822717 3.181702 0.000000 25 H 3.675561 3.211049 2.500988 1.780327 0.000000 26 H 4.863298 4.531084 4.746011 2.430684 3.052026 27 H 5.247530 5.030390 4.627126 2.784029 2.383606 28 H 2.816251 3.714572 2.657080 3.753843 2.648798 26 27 28 26 H 0.000000 27 H 1.781633 0.000000 28 H 3.803691 3.412201 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 1.771097 0.585766 -0.084141 2 6 0 0.263407 0.565582 -0.021917 3 6 0 -0.435989 -0.653323 -0.122801 4 6 0 -1.806080 -0.588980 -0.109802 5 6 0 -2.489953 0.617760 -0.008425 6 6 0 -1.830476 1.817730 0.089657 7 6 0 -0.427558 1.766284 0.084432 8 1 0 0.135982 2.688191 0.171250 9 1 0 -2.367522 2.753579 0.168039 10 8 0 -3.843586 0.387712 -0.051558 11 6 0 -3.990012 -1.034346 0.043707 12 8 0 -2.711820 -1.618580 -0.222911 13 1 0 -4.707312 -1.374954 -0.701721 14 1 0 -4.307442 -1.298127 1.059405 15 1 0 0.097068 -1.589907 -0.205895 16 8 0 2.211914 0.376839 -1.432883 17 6 0 3.385675 -0.449515 -1.419926 18 6 0 3.748320 -0.576863 0.053668 19 7 0 2.427854 -0.469203 0.685041 20 6 0 2.414610 -0.267739 2.128596 21 1 0 1.406148 -0.001836 2.451070 22 1 0 2.682327 -1.197503 2.636933 23 1 0 3.105645 0.518790 2.467243 24 1 0 4.236335 -1.520783 0.302778 25 1 0 4.412920 0.250078 0.352114 26 1 0 3.142274 -1.418220 -1.865340 27 1 0 4.171002 0.029304 -2.008884 28 1 0 2.127304 1.583917 0.238246 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4584467 0.3237238 0.3135960 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 1006.3954052820 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= 1.82D-06 NBF= 483 NBsUse= 481 1.00D-06 EigRej= 7.66D-07 NBFU= 481 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385382/Gau-570433.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999738 0.022300 -0.005090 -0.000291 Ang= 2.62 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) = -707.583336260 A.U. after 11 cycles NFock= 11 Conv=0.60D-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 0.000438782 -0.000451200 -0.001266729 2 6 0.000126334 0.000412396 0.000377296 3 6 -0.000807035 -0.001158743 -0.001238065 4 6 -0.000825019 -0.000551296 0.000175453 5 6 0.000438782 0.000705650 -0.000060566 6 6 -0.000637437 -0.000238596 -0.000424547 7 6 -0.000649022 0.000548411 0.000262356 8 1 0.000314748 -0.000506312 0.000497132 9 1 -0.000056900 -0.000042644 -0.000044793 10 8 0.000042779 -0.000062073 0.000015688 11 6 0.000043525 -0.000034451 0.000057153 12 8 0.000558450 0.000454996 -0.000109538 13 1 0.000021037 -0.000003113 0.000005025 14 1 0.000025820 -0.000006999 -0.000013398 15 1 0.000336346 0.000253234 0.000008391 16 8 -0.000823745 0.001024720 -0.000032892 17 6 0.000004034 0.000765686 0.000842623 18 6 -0.002119564 0.002269210 0.004293017 19 7 0.001186887 -0.001599680 -0.001455341 20 6 0.003090302 0.000831582 -0.000444892 21 1 0.000666716 -0.000536082 -0.000541108 22 1 0.000164197 -0.000943550 -0.001271386 23 1 -0.000737596 -0.001939888 -0.000527389 24 1 0.000196478 0.000133953 0.000560682 25 1 -0.001509538 0.001001797 -0.000429359 26 1 0.000062804 -0.000012480 -0.000112506 27 1 0.000134850 -0.000093772 0.000219678 28 1 0.000312983 -0.000220756 0.000658014 ------------------------------------------------------------------- Cartesian Forces: Max 0.004293017 RMS 0.000916821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006354462 RMS 0.000904268 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= -1.35D-03 DEPred=-6.09D-04 R= 2.21D+00 TightC=F SS= 1.41D+00 RLast= 5.14D-01 DXNew= 4.0658D+00 1.5423D+00 Trust test= 2.21D+00 RLast= 5.14D-01 DXMaxT set to 2.42D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00166 0.00467 0.00666 0.01280 0.01491 Eigenvalues --- 0.01683 0.02087 0.02112 0.02167 0.02190 Eigenvalues --- 0.02232 0.02249 0.02311 0.02340 0.02790 Eigenvalues --- 0.03956 0.04552 0.05599 0.05855 0.06257 Eigenvalues --- 0.06562 0.07527 0.07569 0.08058 0.08102 Eigenvalues --- 0.08869 0.08915 0.10012 0.11120 0.11697 Eigenvalues --- 0.11752 0.11933 0.14533 0.15820 0.15985 Eigenvalues --- 0.16015 0.16037 0.16258 0.16833 0.18669 Eigenvalues --- 0.21926 0.22466 0.23568 0.23768 0.24467 Eigenvalues --- 0.24795 0.25117 0.26579 0.29680 0.32176 Eigenvalues --- 0.33764 0.34094 0.34391 0.34442 0.34496 Eigenvalues --- 0.34658 0.34726 0.34801 0.34919 0.34973 Eigenvalues --- 0.35611 0.35715 0.35751 0.36662 0.37005 Eigenvalues --- 0.37771 0.38284 0.39351 0.39980 0.42149 Eigenvalues --- 0.42338 0.44738 0.46844 0.46945 0.48798 Eigenvalues --- 0.49589 0.49649 0.52011 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 RFO step: Lambda=-1.19167153D-03. DidBck=F Rises=F RFO-DIIS coefs: 2.08170 -0.97643 -0.26849 0.16322 Iteration 1 RMS(Cart)= 0.06056609 RMS(Int)= 0.00741202 Iteration 2 RMS(Cart)= 0.00951553 RMS(Int)= 0.00020994 Iteration 3 RMS(Cart)= 0.00017909 RMS(Int)= 0.00014091 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00014091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85180 -0.00058 0.01158 -0.01098 0.00060 2.85240 R2 2.71034 -0.00156 0.00474 -0.00342 0.00122 2.71156 R3 2.76180 -0.00084 0.00731 -0.00777 -0.00034 2.76146 R4 2.09336 -0.00035 -0.00264 -0.00021 -0.00286 2.09050 R5 2.66248 -0.00151 -0.00060 -0.00490 -0.00544 2.65704 R6 2.62558 0.00060 0.00438 -0.00055 0.00388 2.62946 R7 2.59207 -0.00026 0.00395 -0.00269 0.00126 2.59333 R8 2.04252 0.00035 -0.00115 0.00227 0.00113 2.04364 R9 2.62813 -0.00050 -0.00548 0.00123 -0.00431 2.62382 R10 2.60017 0.00040 -0.00041 0.00113 0.00072 2.60089 R11 2.59413 0.00066 0.00202 0.00113 0.00309 2.59723 R12 2.59595 0.00011 0.00183 -0.00065 0.00118 2.59713 R13 2.65293 -0.00019 -0.00463 0.00167 -0.00296 2.64997 R14 2.04438 0.00004 0.00001 0.00017 0.00018 2.04455 R15 2.04844 -0.00020 -0.00064 -0.00039 -0.00103 2.04741 R16 2.70750 0.00018 -0.00107 0.00104 -0.00002 2.70748 R17 2.70316 0.00007 0.00112 -0.00005 0.00107 2.70422 R18 2.05815 0.00002 0.00033 -0.00005 0.00029 2.05844 R19 2.07180 -0.00002 0.00020 -0.00021 -0.00000 2.07180 R20 2.71276 0.00002 -0.00420 0.00167 -0.00272 2.71003 R21 2.87785 0.00012 -0.00570 0.00373 -0.00198 2.87587 R22 2.06666 0.00004 -0.00079 0.00087 0.00008 2.06674 R23 2.06394 -0.00011 0.00088 -0.00095 -0.00007 2.06387 R24 2.77336 -0.00635 0.01370 -0.02147 -0.00758 2.76579 R25 2.06249 -0.00007 -0.00352 0.00146 -0.00206 2.06043 R26 2.08264 0.00112 -0.00425 0.00480 0.00054 2.08318 R27 2.75448 -0.00444 -0.00042 -0.00976 -0.01018 2.74430 R28 2.06291 -0.00070 -0.00287 -0.00028 -0.00315 2.05976 R29 2.06538 -0.00057 -0.00158 -0.00126 -0.00284 2.06254 R30 2.07942 0.00136 0.00247 0.00321 0.00568 2.08510 A1 1.92185 0.00126 -0.01537 0.01136 -0.00411 1.91774 A2 2.00160 -0.00081 0.01754 -0.01992 -0.00243 1.99917 A3 1.89791 -0.00021 0.00516 -0.00400 0.00116 1.89907 A4 1.82519 -0.00090 0.00907 -0.00680 0.00246 1.82765 A5 1.88189 0.00010 -0.00584 0.00938 0.00349 1.88538 A6 1.93131 0.00061 -0.01215 0.01192 -0.00027 1.93104 A7 2.09967 -0.00209 0.01440 -0.01759 -0.00365 2.09601 A8 2.08110 0.00188 -0.00944 0.01377 0.00390 2.08500 A9 2.10163 0.00022 -0.00573 0.00520 -0.00072 2.10091 A10 2.04269 0.00019 0.00227 -0.00129 0.00108 2.04377 A11 2.10638 0.00014 -0.00579 0.00451 -0.00135 2.10503 A12 2.13411 -0.00034 0.00354 -0.00322 0.00026 2.13437 A13 2.13242 0.00012 0.00173 -0.00071 0.00103 2.13345 A14 2.24162 -0.00046 -0.00302 -0.00082 -0.00384 2.23778 A15 1.90878 0.00034 0.00122 0.00155 0.00276 1.91154 A16 2.12640 -0.00013 -0.00338 0.00166 -0.00176 2.12464 A17 1.91447 -0.00011 0.00132 -0.00168 -0.00034 1.91412 A18 2.24210 0.00024 0.00215 -0.00010 0.00209 2.24419 A19 2.03508 -0.00016 0.00267 -0.00165 0.00103 2.03610 A20 2.12101 0.00016 0.00036 0.00058 0.00094 2.12195 A21 2.12710 0.00001 -0.00305 0.00107 -0.00197 2.12513 A22 2.12813 -0.00024 0.00240 -0.00319 -0.00066 2.12747 A23 2.07437 0.00067 0.00775 0.00068 0.00838 2.08276 A24 2.08066 -0.00042 -0.01020 0.00254 -0.00771 2.07295 A25 1.83883 0.00006 -0.00089 0.00121 0.00030 1.83913 A26 1.87724 0.00001 0.00074 0.00016 0.00088 1.87812 A27 1.90943 0.00004 0.00047 0.00004 0.00050 1.90994 A28 1.90709 -0.00002 0.00084 -0.00043 0.00042 1.90751 A29 1.91049 -0.00002 -0.00045 0.00009 -0.00035 1.91014 A30 1.91041 -0.00001 -0.00067 -0.00006 -0.00074 1.90968 A31 1.94781 -0.00000 -0.00086 0.00020 -0.00066 1.94715 A32 1.84134 -0.00030 -0.00046 -0.00096 -0.00143 1.83991 A33 1.90358 -0.00084 -0.00065 -0.00192 -0.00278 1.90079 A34 1.82510 0.00025 -0.00019 0.00015 -0.00013 1.82497 A35 1.90100 -0.00012 0.00012 0.00080 0.00102 1.90201 A36 1.90783 -0.00015 -0.00236 -0.00092 -0.00330 1.90453 A37 1.95306 -0.00027 0.00165 -0.00144 0.00017 1.95323 A38 1.96842 0.00037 -0.00044 0.00336 0.00299 1.97141 A39 1.90576 -0.00008 0.00106 -0.00191 -0.00086 1.90490 A40 1.76796 -0.00087 0.00515 -0.00756 -0.00214 1.76582 A41 1.98193 0.00002 0.01097 -0.00774 0.00306 1.98500 A42 1.92079 0.00139 -0.00505 0.01383 0.00876 1.92955 A43 1.94718 0.00010 -0.01313 -0.00093 -0.01423 1.93295 A44 1.95092 -0.00033 -0.00844 0.00680 -0.00161 1.94931 A45 1.89387 -0.00030 0.00957 -0.00390 0.00556 1.89943 A46 1.80376 0.00214 -0.01029 0.01161 0.00093 1.80469 A47 2.00135 0.00010 -0.00724 0.00278 -0.00543 1.99592 A48 2.03127 -0.00319 -0.02523 0.00191 -0.02370 2.00757 A49 1.91199 -0.00051 -0.00464 -0.00283 -0.00750 1.90449 A50 1.91858 -0.00034 -0.01449 0.00149 -0.01304 1.90554 A51 1.98000 -0.00185 0.00499 -0.00707 -0.00208 1.97791 A52 1.87141 0.00123 0.00558 0.00981 0.01532 1.88673 A53 1.89139 0.00070 0.00547 -0.00143 0.00405 1.89544 A54 1.88714 0.00097 0.00353 0.00103 0.00454 1.89168 D1 1.30329 -0.00067 -0.02502 0.00746 -0.01758 1.28570 D2 -1.79572 -0.00082 0.02288 -0.02938 -0.00640 -1.80212 D3 -0.74919 0.00011 -0.03730 0.02111 -0.01624 -0.76543 D4 2.43499 -0.00003 0.01060 -0.01573 -0.00506 2.42993 D5 -2.92151 0.00006 -0.03796 0.02303 -0.01504 -2.93656 D6 0.26267 -0.00009 0.00994 -0.01382 -0.00386 0.25881 D7 -2.47311 0.00107 0.00595 0.02064 0.02663 -2.44647 D8 -0.31426 0.00025 0.02415 -0.00114 0.02294 -0.29132 D9 1.74183 0.00055 0.01206 0.01350 0.02550 1.76733 D10 2.75623 0.00151 -0.02146 0.00666 -0.01463 2.74160 D11 -1.29813 -0.00088 -0.06724 0.01979 -0.04751 -1.34564 D12 0.64960 0.00103 -0.01855 0.00869 -0.00983 0.63977 D13 2.87842 -0.00136 -0.06433 0.02182 -0.04271 2.83572 D14 -1.37239 0.00111 -0.01099 -0.00419 -0.01513 -1.38752 D15 0.85643 -0.00128 -0.05677 0.00894 -0.04800 0.80843 D16 -3.09896 -0.00025 0.03883 -0.03099 0.00808 -3.09088 D17 0.04291 -0.00019 0.04520 -0.03295 0.01240 0.05531 D18 -0.00046 -0.00006 -0.00963 0.00649 -0.00309 -0.00355 D19 3.14141 -0.00000 -0.00326 0.00453 0.00123 -3.14054 D20 3.09371 0.00020 -0.04210 0.03324 -0.00854 3.08517 D21 -0.05386 0.00035 -0.03884 0.03848 -0.00009 -0.05395 D22 -0.00524 0.00011 0.00590 -0.00308 0.00275 -0.00250 D23 3.13037 0.00026 0.00915 0.00216 0.01119 3.14157 D24 0.00508 -0.00001 0.01015 -0.00692 0.00327 0.00836 D25 3.11422 -0.00003 0.00780 -0.00631 0.00150 3.11571 D26 -3.13679 -0.00007 0.00371 -0.00492 -0.00113 -3.13792 D27 -0.02766 -0.00009 0.00137 -0.00431 -0.00291 -0.03057 D28 -0.00419 0.00005 -0.00691 0.00386 -0.00307 -0.00726 D29 3.11673 -0.00005 -0.00189 -0.00181 -0.00372 3.11301 D30 -3.11883 0.00007 -0.00488 0.00338 -0.00148 -3.12031 D31 0.00209 -0.00002 0.00015 -0.00228 -0.00213 -0.00004 D32 3.00057 0.00005 0.00569 0.00178 0.00750 3.00807 D33 -0.17014 0.00004 0.00360 0.00230 0.00589 -0.16425 D34 -0.00150 -0.00000 0.00253 -0.00009 0.00242 0.00092 D35 3.14132 -0.00011 0.00049 -0.00311 -0.00259 3.13873 D36 -3.11824 0.00011 -0.00346 0.00674 0.00325 -3.11499 D37 0.02459 0.00001 -0.00551 0.00372 -0.00176 0.02283 D38 0.16651 0.00001 -0.00370 0.00128 -0.00244 0.16407 D39 -2.99751 -0.00010 0.00162 -0.00485 -0.00321 -3.00072 D40 0.00612 -0.00008 -0.00215 -0.00023 -0.00232 0.00381 D41 -3.12947 -0.00023 -0.00539 -0.00548 -0.01077 -3.14024 D42 -3.13670 0.00003 -0.00010 0.00279 0.00270 -3.13400 D43 0.01088 -0.00012 -0.00334 -0.00246 -0.00575 0.00513 D44 -0.26971 -0.00001 0.00605 -0.00009 0.00597 -0.26374 D45 -2.34340 -0.00001 0.00591 -0.00031 0.00561 -2.33779 D46 1.80259 -0.00002 0.00614 -0.00031 0.00583 1.80842 D47 0.27129 -0.00007 -0.00584 -0.00169 -0.00752 0.26376 D48 2.34430 -0.00003 -0.00511 -0.00150 -0.00661 2.33769 D49 -1.79888 -0.00005 -0.00690 -0.00123 -0.00813 -1.80700 D50 -0.13226 0.00047 -0.02651 0.00140 -0.02498 -0.15724 D51 1.95812 0.00023 -0.02463 0.00020 -0.02435 1.93377 D52 -2.24410 -0.00003 -0.02466 -0.00217 -0.02673 -2.27083 D53 0.52070 -0.00013 0.01770 0.00067 0.01847 0.53917 D54 2.61048 -0.00054 0.01044 -0.00880 0.00168 2.61215 D55 -1.54585 0.00011 0.02670 -0.00905 0.01771 -1.52814 D56 -1.53438 -0.00000 0.01683 0.00035 0.01726 -1.51712 D57 0.55539 -0.00041 0.00958 -0.00912 0.00046 0.55586 D58 2.68225 0.00024 0.02584 -0.00937 0.01650 2.69875 D59 2.59188 0.00004 0.01450 0.00142 0.01598 2.60786 D60 -1.60153 -0.00037 0.00724 -0.00805 -0.00081 -1.60234 D61 0.52533 0.00028 0.02350 -0.00829 0.01522 0.54055 D62 -0.71276 -0.00044 0.00207 -0.00660 -0.00448 -0.71724 D63 -2.92273 -0.00015 0.03791 -0.02069 0.01703 -2.90571 D64 -2.82711 -0.00000 -0.00766 0.00733 -0.00023 -2.82733 D65 1.24611 0.00029 0.02819 -0.00677 0.02128 1.26739 D66 1.33193 0.00055 -0.00449 0.00819 0.00381 1.33574 D67 -0.87804 0.00085 0.03135 -0.00590 0.02531 -0.85273 D68 0.83439 -0.00007 0.23478 -0.00018 0.23430 1.06869 D69 2.88651 0.00093 0.23016 0.01095 0.24086 3.12736 D70 -1.28149 0.00065 0.22766 0.00850 0.23590 -1.04559 D71 2.94201 0.00034 0.19187 0.01991 0.21202 -3.12916 D72 -1.28906 0.00134 0.18725 0.03103 0.21857 -1.07049 D73 0.82613 0.00106 0.18475 0.02858 0.21361 1.03974 Item Value Threshold Converged? Maximum Force 0.006354 0.000450 NO RMS Force 0.000904 0.000300 NO Maximum Displacement 0.493930 0.001800 NO RMS Displacement 0.066576 0.001200 NO Predicted change in Energy=-7.449190D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.318615 -0.140743 -0.109907 2 6 0 -0.182602 -0.172491 1.393042 3 6 0 0.846337 0.549409 2.023203 4 6 0 0.950725 0.428433 3.386199 5 6 0 0.093438 -0.374791 4.126288 6 6 0 -0.918453 -1.091042 3.532977 7 6 0 -1.041795 -0.971311 2.141248 8 1 0 -1.828900 -1.520299 1.638332 9 1 0 -1.583429 -1.718232 4.111782 10 8 0 0.450904 -0.333880 5.452697 11 6 0 1.432496 0.705254 5.549685 12 8 0 1.879317 1.003827 4.223410 13 1 0 2.274155 0.354235 6.145437 14 1 0 0.972478 1.598220 5.988973 15 1 0 1.515669 1.172167 1.445534 16 8 0 0.717828 -0.930755 -0.710399 17 6 0 1.196210 -0.256488 -1.882203 18 6 0 0.221686 0.894488 -2.086080 19 7 0 -0.166860 1.185125 -0.705260 20 6 0 -1.329996 2.042747 -0.561923 21 1 0 -1.524997 2.205657 0.498025 22 1 0 -1.120605 3.010615 -1.020882 23 1 0 -2.239759 1.626476 -1.027232 24 1 0 0.669979 1.771387 -2.553955 25 1 0 -0.639994 0.569364 -2.691908 26 1 0 2.214116 0.098403 -1.697704 27 1 0 1.207724 -0.958136 -2.719073 28 1 0 -1.292659 -0.584517 -0.389329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509425 0.000000 3 C 2.526575 1.406043 0.000000 4 C 3.762704 2.370277 1.372330 0.000000 5 C 4.262618 2.754588 2.417430 1.388468 0.000000 6 C 3.812280 2.442240 2.843411 2.413333 1.374393 7 C 2.506099 1.391451 2.427255 2.734835 2.363255 8 H 2.690814 2.141740 3.404220 3.818234 3.346266 9 H 4.680906 3.426832 3.925318 3.399497 2.148704 10 O 5.618899 4.111955 3.563425 2.258619 1.374343 11 C 5.984403 4.544959 3.578260 2.233698 2.232853 12 O 4.991852 3.694079 2.472743 1.376330 2.258182 13 H 6.789461 5.375719 4.366872 3.061106 3.060061 14 H 6.472036 5.058874 4.104053 2.853648 2.852206 15 H 2.740023 2.166791 1.081449 2.153713 3.406209 16 O 1.434895 2.410436 3.111267 4.322470 4.908411 17 C 2.334336 3.554632 4.003008 5.318405 6.109997 18 C 2.295406 3.661445 4.170788 5.540265 6.342005 19 N 1.461301 2.499248 2.979130 4.308320 5.083793 20 C 2.448436 3.169492 3.694504 4.836875 5.463512 21 H 2.707495 2.873790 3.269947 4.198723 4.737334 22 H 3.376999 4.103541 4.380964 5.511845 6.279191 23 H 2.766829 3.650466 4.470929 5.576097 6.000636 24 H 3.256828 4.481556 4.740750 6.096538 7.040179 25 H 2.697085 4.176886 4.943870 6.284396 6.922221 26 H 2.998836 3.920504 3.989909 5.248918 6.216114 27 H 3.131388 4.411319 4.989236 6.266017 6.959949 28 H 1.106243 2.139822 3.417807 4.507045 4.728218 6 7 8 9 10 6 C 0.000000 7 C 1.402305 0.000000 8 H 2.145426 1.083442 0.000000 9 H 1.081931 2.175836 2.493469 0.000000 10 O 2.476643 3.687840 4.599400 2.802320 0.000000 11 C 3.580608 4.533258 5.557739 4.127548 1.432735 12 O 3.562681 4.095054 5.177327 4.405982 2.311055 13 H 4.371101 5.365271 6.376749 4.828233 2.068245 14 H 4.103617 5.046263 6.041602 4.588612 2.071869 15 H 3.924855 3.408685 4.297986 5.006764 4.411265 16 O 4.550752 3.351090 3.514246 5.400864 6.197682 17 C 5.873028 4.659162 4.810684 6.766901 7.373075 18 C 6.067623 4.790395 4.889514 6.964068 7.641635 19 N 4.869136 3.676729 3.946406 5.800004 6.372555 20 C 5.172833 4.058908 4.217265 6.004390 6.707877 21 H 4.521842 3.609264 3.908376 5.334750 5.907810 22 H 6.132055 5.085372 5.301159 6.994315 7.454027 23 H 5.470490 4.268826 4.144421 6.166628 7.285063 24 H 6.911394 5.700657 5.886838 7.854129 8.281704 25 H 6.448541 5.088666 4.952895 7.239708 8.266832 26 H 6.211908 5.146144 5.485920 7.174374 7.377264 27 H 6.605031 5.355673 5.340796 7.418145 8.230450 28 H 3.972541 2.572229 2.296661 4.650791 6.101812 11 12 13 14 15 11 C 0.000000 12 O 1.431014 0.000000 13 H 1.089277 2.066895 0.000000 14 H 1.096348 2.071925 1.807303 0.000000 15 H 4.131462 2.806630 4.830466 4.595587 0.000000 16 O 6.509680 5.425324 7.146736 7.165344 3.115587 17 C 7.497582 6.271646 8.122681 8.089834 3.635511 18 C 7.733484 6.524520 8.500727 8.140357 3.771444 19 N 6.473991 5.339616 7.319904 6.803051 2.730749 20 C 6.839006 5.854781 7.799337 6.957961 3.589652 21 H 6.042950 5.187702 7.053693 6.062745 3.348362 22 H 7.416561 6.366265 8.362827 7.450767 4.051301 23 H 7.588803 6.702516 8.569784 7.716631 4.519314 24 H 8.208962 6.927072 8.958857 8.550036 4.131606 25 H 8.499267 7.372741 9.307911 8.889112 4.704114 26 H 7.314632 5.999289 7.847542 7.929447 3.394222 27 H 8.437402 7.245579 9.024363 9.078567 4.687961 28 H 6.660470 5.819075 7.503771 7.111816 3.786735 16 17 18 19 20 16 O 0.000000 17 C 1.434089 0.000000 18 C 2.338839 1.521844 0.000000 19 N 2.293392 2.306817 1.463591 0.000000 20 C 3.613494 3.662149 2.459526 1.452221 0.000000 21 H 4.040746 4.374084 3.383439 2.081806 1.089979 22 H 4.360119 4.096763 2.722937 2.083665 1.091448 23 H 3.922643 4.010288 2.777710 2.143680 1.103386 24 H 3.271477 2.200102 1.090333 2.112268 2.835794 25 H 2.832034 2.170092 1.102373 2.133023 2.680261 26 H 2.067079 1.093673 2.180451 2.799100 4.198953 27 H 2.067733 1.092151 2.192070 3.246305 4.483149 28 H 2.065193 2.920744 2.712869 2.121053 2.633191 21 22 23 24 25 21 H 0.000000 22 H 1.765948 0.000000 23 H 1.781219 1.779997 0.000000 24 H 3.784322 2.663116 3.289142 0.000000 25 H 3.692744 2.997170 2.539268 1.783233 0.000000 26 H 4.821070 4.478776 4.756211 2.432366 3.058789 27 H 5.275137 4.904687 4.629005 2.786886 2.397510 28 H 2.937081 3.654236 2.488455 3.753377 2.656931 26 27 28 26 H 0.000000 27 H 1.781094 0.000000 28 H 3.804694 3.437909 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 1.769513 0.579730 -0.136549 2 6 0 0.262081 0.567241 -0.060020 3 6 0 -0.433807 -0.654518 -0.061757 4 6 0 -1.804728 -0.593125 -0.051973 5 6 0 -2.492106 0.613255 -0.050594 6 6 0 -1.834338 1.820027 -0.050514 7 6 0 -0.432833 1.772721 -0.053046 8 1 0 0.120390 2.704273 -0.051782 9 1 0 -2.372487 2.758626 -0.052073 10 8 0 -3.845329 0.374698 -0.077021 11 6 0 -3.986490 -1.035887 0.130467 12 8 0 -2.703875 -1.634792 -0.079328 13 1 0 -4.697048 -1.438843 -0.590129 14 1 0 -4.310284 -1.219712 1.161653 15 1 0 0.102423 -1.593651 -0.066193 16 8 0 2.193373 0.243845 -1.465626 17 6 0 3.343883 -0.608469 -1.385015 18 6 0 3.733818 -0.586856 0.085867 19 7 0 2.429067 -0.401306 0.722495 20 6 0 2.477364 -0.031916 2.126121 21 1 0 1.459954 0.068308 2.504124 22 1 0 2.971604 -0.825731 2.689010 23 1 0 3.016161 0.913076 2.310917 24 1 0 4.203381 -1.509150 0.428955 25 1 0 4.412327 0.256654 0.294060 26 1 0 3.066919 -1.612355 -1.719116 27 1 0 4.126010 -0.216495 -2.038795 28 1 0 2.129674 1.600920 0.089787 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4560435 0.3243531 0.3139719 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 1006.9405167949 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= 1.79D-06 NBF= 483 NBsUse= 481 1.00D-06 EigRej= 7.48D-07 NBFU= 481 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385382/Gau-570433.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.998926 0.046255 -0.002619 -0.000498 Ang= 5.31 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) = -707.584014026 A.U. after 12 cycles NFock= 12 Conv=0.32D-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 0.001906117 -0.000325622 0.001247462 2 6 -0.001729601 -0.001486600 0.000228170 3 6 -0.000187469 0.000223146 -0.000564462 4 6 0.000532549 0.000595306 -0.000992162 5 6 -0.000591505 -0.000065117 0.000308008 6 6 0.000263168 0.000011891 0.000929730 7 6 0.000175117 0.000919413 -0.000295776 8 1 0.000142085 -0.000057563 -0.000520378 9 1 0.000032560 0.000078544 0.000084157 10 8 -0.000172804 -0.000145548 -0.000145088 11 6 0.000205097 0.000246064 0.000108511 12 8 0.000009492 -0.000138811 0.000191393 13 1 -0.000059580 -0.000072968 0.000004897 14 1 -0.000009336 -0.000064715 -0.000008622 15 1 0.000258958 -0.000005021 0.000375843 16 8 -0.001495995 0.001359218 0.000142684 17 6 0.000298309 -0.000241738 -0.000904959 18 6 -0.000862264 0.001268633 0.003218039 19 7 0.000825828 -0.002940012 -0.002280221 20 6 0.001796983 0.000635035 0.000459841 21 1 -0.001176685 0.000465088 0.000380383 22 1 -0.000519607 0.000044730 0.000127264 23 1 0.000391554 -0.000710851 -0.000250981 24 1 0.000539099 0.000054994 -0.000916439 25 1 -0.000638344 0.000386950 -0.000876013 26 1 0.000101347 0.000308364 -0.000225727 27 1 0.000166228 0.000046749 0.000094232 28 1 -0.000201302 -0.000389561 0.000080212 ------------------------------------------------------------------- Cartesian Forces: Max 0.003218039 RMS 0.000827007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001860580 RMS 0.000493446 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= -6.78D-04 DEPred=-7.45D-04 R= 9.10D-01 TightC=F SS= 1.41D+00 RLast= 5.70D-01 DXNew= 4.0658D+00 1.7096D+00 Trust test= 9.10D-01 RLast= 5.70D-01 DXMaxT set to 2.42D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00226 0.00425 0.00669 0.01269 0.01486 Eigenvalues --- 0.01684 0.02085 0.02106 0.02149 0.02190 Eigenvalues --- 0.02232 0.02250 0.02308 0.02339 0.02835 Eigenvalues --- 0.03957 0.04627 0.05587 0.05883 0.06222 Eigenvalues --- 0.06596 0.07558 0.07602 0.08058 0.08183 Eigenvalues --- 0.08854 0.08883 0.10008 0.11131 0.11704 Eigenvalues --- 0.11747 0.11940 0.14477 0.15758 0.15982 Eigenvalues --- 0.16020 0.16030 0.16486 0.17150 0.18406 Eigenvalues --- 0.22007 0.22462 0.23575 0.23764 0.24392 Eigenvalues --- 0.24772 0.25146 0.26552 0.29567 0.32176 Eigenvalues --- 0.33780 0.34094 0.34389 0.34433 0.34496 Eigenvalues --- 0.34648 0.34730 0.34795 0.34919 0.34967 Eigenvalues --- 0.35650 0.35698 0.35751 0.35951 0.36977 Eigenvalues --- 0.37219 0.38042 0.39363 0.40219 0.42132 Eigenvalues --- 0.42352 0.44971 0.46874 0.46990 0.48801 Eigenvalues --- 0.48923 0.49610 0.50380 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 RFO step: Lambda=-3.50015504D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.04010 -0.31622 -0.14435 0.38339 0.03708 Iteration 1 RMS(Cart)= 0.07641158 RMS(Int)= 0.00309981 Iteration 2 RMS(Cart)= 0.00356709 RMS(Int)= 0.00011409 Iteration 3 RMS(Cart)= 0.00001110 RMS(Int)= 0.00011377 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85240 -0.00040 -0.00111 0.00127 0.00016 2.85256 R2 2.71156 -0.00115 -0.00700 -0.00058 -0.00759 2.70397 R3 2.76146 -0.00051 -0.00067 0.00086 0.00003 2.76148 R4 2.09050 0.00031 0.00059 0.00066 0.00126 2.09175 R5 2.65704 0.00022 -0.00252 0.00264 0.00008 2.65712 R6 2.62946 -0.00078 -0.00001 -0.00161 -0.00165 2.62781 R7 2.59333 -0.00035 -0.00024 -0.00062 -0.00086 2.59247 R8 2.04364 -0.00004 0.00048 -0.00067 -0.00019 2.04345 R9 2.62382 0.00054 -0.00049 0.00161 0.00114 2.62496 R10 2.60089 0.00016 0.00080 -0.00017 0.00062 2.60151 R11 2.59723 -0.00026 0.00086 -0.00137 -0.00048 2.59675 R12 2.59713 -0.00016 0.00012 -0.00042 -0.00030 2.59683 R13 2.64997 0.00081 0.00034 0.00182 0.00216 2.65213 R14 2.04455 -0.00002 0.00005 -0.00011 -0.00007 2.04449 R15 2.04741 0.00017 0.00015 0.00001 0.00016 2.04757 R16 2.70748 0.00013 0.00056 -0.00007 0.00050 2.70798 R17 2.70422 0.00008 0.00001 0.00001 0.00003 2.70425 R18 2.05844 -0.00002 -0.00009 -0.00005 -0.00014 2.05830 R19 2.07180 -0.00005 -0.00001 -0.00013 -0.00014 2.07165 R20 2.71003 0.00088 0.00013 0.00184 0.00215 2.71218 R21 2.87587 -0.00012 0.00354 -0.00068 0.00298 2.87885 R22 2.06674 0.00016 -0.00018 0.00024 0.00006 2.06680 R23 2.06387 -0.00010 -0.00000 -0.00015 -0.00015 2.06372 R24 2.76579 -0.00169 -0.01228 0.00304 -0.00936 2.75643 R25 2.06043 0.00066 0.00155 0.00081 0.00236 2.06279 R26 2.08318 0.00087 0.00285 0.00024 0.00309 2.08628 R27 2.74430 -0.00007 -0.00118 0.00353 0.00235 2.74665 R28 2.05976 0.00065 -0.00042 0.00167 0.00125 2.06101 R29 2.06254 -0.00011 -0.00038 0.00040 0.00002 2.06256 R30 2.08510 0.00005 -0.00047 -0.00099 -0.00146 2.08364 A1 1.91774 0.00176 0.00504 0.00741 0.01247 1.93022 A2 1.99917 -0.00094 -0.00685 -0.00061 -0.00740 1.99177 A3 1.89907 -0.00028 -0.00254 -0.00038 -0.00292 1.89615 A4 1.82765 -0.00087 -0.00201 -0.00204 -0.00411 1.82353 A5 1.88538 -0.00012 0.00399 -0.00351 0.00050 1.88588 A6 1.93104 0.00050 0.00312 -0.00099 0.00211 1.93316 A7 2.09601 -0.00125 -0.00573 -0.00278 -0.00824 2.08777 A8 2.08500 0.00104 0.00478 0.00375 0.00881 2.09381 A9 2.10091 0.00023 0.00101 -0.00071 0.00042 2.10132 A10 2.04377 0.00000 -0.00007 0.00041 0.00028 2.04406 A11 2.10503 0.00045 0.00126 0.00212 0.00344 2.10847 A12 2.13437 -0.00045 -0.00122 -0.00255 -0.00372 2.13066 A13 2.13345 -0.00009 0.00040 -0.00058 -0.00019 2.13326 A14 2.23778 0.00033 -0.00087 0.00190 0.00105 2.23883 A15 1.91154 -0.00024 0.00035 -0.00122 -0.00087 1.91067 A16 2.12464 0.00006 -0.00060 0.00056 -0.00000 2.12464 A17 1.91412 0.00008 -0.00012 0.00046 0.00034 1.91446 A18 2.24419 -0.00014 0.00050 -0.00100 -0.00049 2.24370 A19 2.03610 -0.00014 0.00003 -0.00030 -0.00028 2.03582 A20 2.12195 -0.00004 0.00038 -0.00078 -0.00039 2.12156 A21 2.12513 0.00018 -0.00043 0.00109 0.00067 2.12580 A22 2.12747 -0.00005 -0.00078 0.00064 -0.00021 2.12726 A23 2.08276 -0.00046 0.00211 -0.00383 -0.00169 2.08107 A24 2.07295 0.00052 -0.00135 0.00321 0.00190 2.07485 A25 1.83913 0.00006 -0.00041 0.00023 -0.00017 1.83896 A26 1.87812 -0.00001 -0.00005 -0.00027 -0.00030 1.87782 A27 1.90994 -0.00008 -0.00026 -0.00058 -0.00085 1.90909 A28 1.90751 -0.00002 -0.00018 -0.00010 -0.00028 1.90723 A29 1.91014 0.00006 0.00031 0.00028 0.00059 1.91073 A30 1.90968 0.00003 -0.00002 0.00035 0.00033 1.91000 A31 1.94715 0.00003 0.00019 0.00029 0.00048 1.94763 A32 1.83991 0.00012 -0.00087 0.00105 0.00019 1.84011 A33 1.90079 0.00047 0.00174 0.00204 0.00421 1.90500 A34 1.82497 -0.00040 0.00175 0.00016 0.00238 1.82735 A35 1.90201 0.00020 -0.00174 0.00084 -0.00111 1.90090 A36 1.90453 0.00026 0.00017 0.00150 0.00157 1.90610 A37 1.95323 -0.00033 0.00015 -0.00265 -0.00257 1.95065 A38 1.97141 0.00034 0.00120 0.00033 0.00140 1.97281 A39 1.90490 -0.00007 -0.00151 -0.00003 -0.00149 1.90341 A40 1.76582 -0.00041 0.00262 0.00022 0.00297 1.76879 A41 1.98500 -0.00035 -0.00729 -0.00204 -0.00940 1.97559 A42 1.92955 0.00042 0.00599 -0.00155 0.00449 1.93404 A43 1.93295 0.00081 0.00101 0.00491 0.00590 1.93885 A44 1.94931 -0.00010 0.00358 0.00107 0.00458 1.95389 A45 1.89943 -0.00036 -0.00526 -0.00230 -0.00751 1.89192 A46 1.80469 0.00134 0.00890 0.00149 0.01080 1.81550 A47 1.99592 -0.00044 0.00979 -0.00182 0.00856 2.00448 A48 2.00757 -0.00113 0.00103 -0.00071 0.00095 2.00852 A49 1.90449 0.00182 0.00439 0.01056 0.01500 1.91949 A50 1.90554 0.00084 0.00561 0.00427 0.00988 1.91543 A51 1.97791 -0.00186 -0.00873 -0.00545 -0.01419 1.96372 A52 1.88673 -0.00061 0.00436 -0.00545 -0.00103 1.88570 A53 1.89544 -0.00029 -0.00480 -0.00201 -0.00678 1.88865 A54 1.89168 0.00011 -0.00054 -0.00217 -0.00277 1.88891 D1 1.28570 -0.00039 -0.09801 0.00368 -0.09432 1.19138 D2 -1.80212 -0.00075 -0.12089 -0.00184 -0.12278 -1.92490 D3 -0.76543 0.00008 -0.09448 0.00146 -0.09301 -0.85844 D4 2.42993 -0.00028 -0.11736 -0.00406 -0.12146 2.30847 D5 -2.93656 0.00032 -0.09175 0.00350 -0.08820 -3.02475 D6 0.25881 -0.00003 -0.11463 -0.00202 -0.11665 0.14216 D7 -2.44647 0.00081 -0.00469 -0.00668 -0.01134 -2.45782 D8 -0.29132 0.00013 -0.01140 -0.00454 -0.01584 -0.30716 D9 1.76733 0.00021 -0.00696 -0.00837 -0.01526 1.75208 D10 2.74160 0.00123 -0.00234 0.00822 0.00594 2.74754 D11 -1.34564 0.00051 0.01346 0.00729 0.02067 -1.32497 D12 0.63977 0.00017 -0.00334 0.00078 -0.00247 0.63730 D13 2.83572 -0.00054 0.01246 -0.00016 0.01226 2.84798 D14 -1.38752 0.00055 -0.00838 0.00647 -0.00180 -1.38932 D15 0.80843 -0.00017 0.00742 0.00554 0.01293 0.82136 D16 -3.09088 -0.00038 -0.02478 -0.00489 -0.02971 -3.12060 D17 0.05531 -0.00037 -0.02973 -0.00160 -0.03134 0.02398 D18 -0.00355 0.00000 -0.00168 0.00082 -0.00088 -0.00443 D19 -3.14054 0.00001 -0.00663 0.00411 -0.00250 3.14014 D20 3.08517 0.00036 0.02660 0.00575 0.03226 3.11744 D21 -0.05395 0.00033 0.03465 -0.00064 0.03396 -0.01999 D22 -0.00250 0.00005 0.00355 0.00028 0.00386 0.00136 D23 3.14157 0.00001 0.01160 -0.00611 0.00555 -3.13607 D24 0.00836 -0.00008 -0.00177 -0.00248 -0.00425 0.00411 D25 3.11571 -0.00006 -0.00617 0.00145 -0.00470 3.11101 D26 -3.13792 -0.00008 0.00324 -0.00582 -0.00259 -3.14051 D27 -0.03057 -0.00007 -0.00116 -0.00189 -0.00304 -0.03361 D28 -0.00726 0.00010 0.00354 0.00312 0.00666 -0.00059 D29 3.11301 0.00003 -0.00333 0.00383 0.00050 3.11351 D30 -3.12031 0.00008 0.00722 -0.00022 0.00701 -3.11330 D31 -0.00004 0.00001 0.00035 0.00050 0.00085 0.00081 D32 3.00807 -0.00002 0.00166 -0.00348 -0.00183 3.00624 D33 -0.16425 -0.00001 -0.00228 0.00005 -0.00223 -0.16648 D34 0.00092 -0.00005 -0.00165 -0.00186 -0.00350 -0.00258 D35 3.13873 -0.00003 -0.00573 0.00214 -0.00359 3.13514 D36 -3.11499 0.00004 0.00664 -0.00274 0.00391 -3.11108 D37 0.02283 0.00006 0.00256 0.00125 0.00381 0.02664 D38 0.16407 -0.00001 0.00173 -0.00085 0.00087 0.16495 D39 -3.00072 -0.00009 -0.00576 -0.00005 -0.00582 -3.00654 D40 0.00381 -0.00003 -0.00183 0.00022 -0.00163 0.00217 D41 -3.14024 0.00001 -0.00990 0.00657 -0.00333 3.13961 D42 -3.13400 -0.00005 0.00226 -0.00378 -0.00154 -3.13554 D43 0.00513 -0.00001 -0.00581 0.00257 -0.00323 0.00190 D44 -0.26374 0.00001 -0.00320 0.00097 -0.00223 -0.26596 D45 -2.33779 -0.00001 -0.00340 0.00111 -0.00229 -2.34008 D46 1.80842 0.00003 -0.00335 0.00118 -0.00216 1.80626 D47 0.26376 0.00001 0.00331 -0.00053 0.00278 0.26655 D48 2.33769 -0.00007 0.00314 -0.00122 0.00192 2.33962 D49 -1.80700 0.00003 0.00356 -0.00045 0.00311 -1.80389 D50 -0.15724 0.00031 0.02503 0.00610 0.03108 -0.12617 D51 1.93377 -0.00020 0.02528 0.00352 0.02881 1.96258 D52 -2.27083 -0.00001 0.02252 0.00486 0.02727 -2.24356 D53 0.53917 -0.00050 -0.02687 -0.00584 -0.03284 0.50634 D54 2.61215 0.00004 -0.02757 -0.00083 -0.02843 2.58372 D55 -1.52814 -0.00035 -0.03506 -0.00652 -0.04166 -1.56981 D56 -1.51712 -0.00034 -0.02591 -0.00559 -0.03161 -1.54873 D57 0.55586 0.00021 -0.02660 -0.00058 -0.02720 0.52865 D58 2.69875 -0.00019 -0.03410 -0.00627 -0.04044 2.65831 D59 2.60786 -0.00026 -0.02493 -0.00375 -0.02871 2.57916 D60 -1.60234 0.00029 -0.02563 0.00126 -0.02430 -1.62664 D61 0.54055 -0.00011 -0.03313 -0.00443 -0.03754 0.50301 D62 -0.71724 -0.00012 0.01844 0.00225 0.02059 -0.69665 D63 -2.90571 0.00015 -0.00300 0.00389 0.00091 -2.90480 D64 -2.82733 0.00014 0.02500 0.00226 0.02716 -2.80017 D65 1.26739 0.00041 0.00357 0.00390 0.00748 1.27487 D66 1.33574 0.00011 0.02852 0.00104 0.02947 1.36521 D67 -0.85273 0.00037 0.00708 0.00268 0.00979 -0.84294 D68 1.06869 -0.00074 -0.14916 0.00200 -0.14698 0.92171 D69 3.12736 0.00006 -0.13758 0.00400 -0.13346 2.99390 D70 -1.04559 -0.00043 -0.14029 0.00065 -0.13945 -1.18504 D71 -3.12916 -0.00016 -0.12646 0.00202 -0.12459 3.02944 D72 -1.07049 0.00064 -0.11488 0.00402 -0.11107 -1.18156 D73 1.03974 0.00015 -0.11759 0.00067 -0.11705 0.92269 Item Value Threshold Converged? Maximum Force 0.001861 0.000450 NO RMS Force 0.000493 0.000300 NO Maximum Displacement 0.357058 0.001800 NO RMS Displacement 0.076452 0.001200 NO Predicted change in Energy=-7.857332D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.283411 -0.175769 -0.115622 2 6 0 -0.158101 -0.206051 1.388375 3 6 0 0.903001 0.474578 2.011182 4 6 0 0.982134 0.392007 3.378281 5 6 0 0.066065 -0.331772 4.130930 6 6 0 -0.976532 -1.008521 3.545041 7 6 0 -1.071816 -0.929388 2.147070 8 1 0 -1.879326 -1.451019 1.647212 9 1 0 -1.684979 -1.576222 4.133526 10 8 0 0.407466 -0.269798 5.460585 11 6 0 1.450315 0.709855 5.539562 12 8 0 1.934174 0.934465 4.211679 13 1 0 2.259074 0.327594 6.160976 14 1 0 1.039911 1.643748 5.941090 15 1 0 1.618060 1.037930 1.427542 16 8 0 0.785035 -0.907273 -0.724502 17 6 0 1.222336 -0.210497 -1.900572 18 6 0 0.216503 0.920058 -2.076514 19 7 0 -0.187686 1.161919 -0.696022 20 6 0 -1.376268 1.983215 -0.536944 21 1 0 -1.668243 2.016710 0.513354 22 1 0 -1.165592 3.003639 -0.861956 23 1 0 -2.231922 1.605099 -1.120590 24 1 0 0.651387 1.817035 -2.521322 25 1 0 -0.631961 0.596091 -2.704203 26 1 0 2.234009 0.169350 -1.731987 27 1 0 1.237751 -0.903852 -2.744162 28 1 0 -1.236983 -0.660010 -0.401032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509512 0.000000 3 C 2.520678 1.406087 0.000000 4 C 3.759166 2.370134 1.371875 0.000000 5 C 4.263762 2.754571 2.417435 1.389071 0.000000 6 C 3.817635 2.442334 2.843404 2.413640 1.374141 7 C 2.511831 1.390579 2.426827 2.735083 2.363814 8 H 2.698293 2.139990 3.403195 3.818547 3.347553 9 H 4.688382 3.427037 3.925273 3.399679 2.148213 10 O 5.619630 4.111791 3.563430 2.259252 1.374183 11 C 5.980906 4.545134 3.578320 2.234134 2.232796 12 O 4.987568 3.694515 2.473258 1.376660 2.258253 13 H 6.790676 5.376359 4.368218 3.062371 3.060252 14 H 6.461082 5.058083 4.102424 2.852750 2.850918 15 H 2.733133 2.168818 1.081347 2.151046 3.404861 16 O 1.430877 2.417740 3.067148 4.308110 4.941997 17 C 2.335494 3.566904 3.984109 5.318552 6.142531 18 C 2.301271 3.662499 4.168811 5.533517 6.334197 19 N 1.461314 2.493376 2.998497 4.308269 5.059146 20 C 2.456229 3.159694 3.736843 4.839730 5.406341 21 H 2.668395 2.826102 3.351559 4.227524 4.648660 22 H 3.382883 4.047362 4.350879 5.423372 6.129507 23 H 2.824562 3.725037 4.573162 5.660529 6.050675 24 H 3.260753 4.475922 4.733824 6.078274 7.015157 25 H 2.723602 4.197281 4.960416 6.296313 6.933052 26 H 3.011503 3.949655 3.984477 5.266081 6.270957 27 H 3.123022 4.417374 4.962401 6.263298 6.997643 28 H 1.106908 2.138233 3.418419 4.507152 4.726980 6 7 8 9 10 6 C 0.000000 7 C 1.403447 0.000000 8 H 2.147696 1.083526 0.000000 9 H 1.081896 2.177240 2.497040 0.000000 10 O 2.475979 3.688186 4.600708 2.801099 0.000000 11 C 3.580575 4.534012 5.559341 4.127124 1.433001 12 O 3.562556 4.095429 5.177819 4.405443 2.311029 13 H 4.370065 5.365284 6.376824 4.826036 2.067819 14 H 4.103855 5.047277 6.044577 4.589174 2.071842 15 H 3.924751 3.409325 4.298236 5.006617 4.409209 16 O 4.619780 3.419694 3.608255 5.490802 6.229305 17 C 5.926767 4.707796 4.872984 6.835791 7.406360 18 C 6.061734 4.787366 4.886781 6.957848 7.632829 19 N 4.829047 3.638464 3.896131 5.750117 6.348845 20 C 5.076698 3.972389 4.100923 5.880322 6.650423 21 H 4.338387 3.421147 3.654495 5.100498 5.831962 22 H 5.962784 4.952952 5.162298 6.797039 7.291394 23 H 5.493189 4.295006 4.138225 6.166497 7.334404 24 H 6.887281 5.683850 5.870380 7.826865 8.253800 25 H 6.461157 5.104450 4.968037 7.251368 8.276106 26 H 6.288241 5.213711 5.564540 7.267031 7.433856 27 H 6.668439 5.409150 5.412922 7.503135 8.270990 28 H 3.969985 2.567619 2.287706 4.647834 6.100412 11 12 13 14 15 11 C 0.000000 12 O 1.431028 0.000000 13 H 1.089206 2.067271 0.000000 14 H 1.096272 2.072112 1.807476 0.000000 15 H 4.128496 2.803935 4.829169 4.590576 0.000000 16 O 6.503553 5.392440 7.148951 7.141623 3.018119 17 C 7.500308 6.259175 8.145731 8.059973 3.576522 18 C 7.718231 6.518587 8.507605 8.092199 3.775800 19 N 6.462965 5.351593 7.328107 6.766860 2.790271 20 C 6.821652 5.882884 7.798648 6.922288 3.703885 21 H 6.057725 5.275061 7.083259 6.077294 3.548737 22 H 7.285867 6.295380 8.259003 7.279765 4.105428 23 H 7.662764 6.799941 8.649987 7.782911 4.651561 24 H 8.175695 6.910700 8.954630 8.473098 4.139443 25 H 8.503439 7.384373 9.328535 8.867571 4.725371 26 H 7.333604 6.000206 7.894589 7.904165 3.334134 27 H 8.442116 7.228288 9.047710 9.053342 4.617171 28 H 6.662488 5.820282 7.500514 7.121380 3.791827 16 17 18 19 20 16 O 0.000000 17 C 1.435224 0.000000 18 C 2.343139 1.523421 0.000000 19 N 2.286603 2.307083 1.458638 0.000000 20 C 3.614045 3.663960 2.457132 1.453465 0.000000 21 H 4.012547 4.375265 3.385606 2.094112 1.090641 22 H 4.372536 4.136617 2.779685 2.091834 1.091459 23 H 3.946001 3.979531 2.716221 2.134378 1.102615 24 H 3.266232 2.195951 1.091580 2.113041 2.841964 25 H 2.861327 2.175965 1.104010 2.133151 2.678641 26 H 2.067285 1.093703 2.180044 2.814787 4.213352 27 H 2.069780 1.092073 2.194391 3.239469 4.476613 28 H 2.062602 2.915293 2.723320 2.123080 2.650379 21 22 23 24 25 21 H 0.000000 22 H 1.765833 0.000000 23 H 1.776776 1.777601 0.000000 24 H 3.824895 2.731839 3.212544 0.000000 25 H 3.666703 3.078136 2.466942 1.780767 0.000000 26 H 4.866402 4.510814 4.730721 2.417148 3.056320 27 H 5.252228 4.958553 4.579241 2.792258 2.397342 28 H 2.861279 3.693220 2.576507 3.767934 2.692293 26 27 28 26 H 0.000000 27 H 1.780110 0.000000 28 H 3.808814 3.416727 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 1.769517 0.518934 -0.309088 2 6 0 0.262032 0.532933 -0.232157 3 6 0 -0.432906 -0.666218 0.004867 4 6 0 -1.802680 -0.598728 0.039587 5 6 0 -2.490781 0.592349 -0.153725 6 6 0 -1.834299 1.775961 -0.391119 7 6 0 -0.432304 1.722158 -0.425423 8 1 0 0.122003 2.634317 -0.611805 9 1 0 -2.373309 2.700961 -0.547140 10 8 0 -3.844007 0.358994 -0.101723 11 6 0 -3.978981 -0.992103 0.356325 12 8 0 -2.702752 -1.624785 0.219230 13 1 0 -4.710213 -1.511857 -0.261353 14 1 0 -4.272773 -0.988538 1.412491 15 1 0 0.100282 -1.594964 0.154708 16 8 0 2.207316 -0.179924 -1.478421 17 6 0 3.367625 -0.959842 -1.153956 18 6 0 3.725879 -0.546685 0.267933 19 7 0 2.417518 -0.180197 0.798500 20 6 0 2.444910 0.554700 2.052188 21 1 0 1.438373 0.883511 2.313461 22 1 0 2.806947 -0.093834 2.851949 23 1 0 3.096667 1.442905 2.006749 24 1 0 4.173748 -1.354044 0.850283 25 1 0 4.423870 0.308669 0.263808 26 1 0 3.109986 -2.021001 -1.215192 27 1 0 4.159310 -0.742976 -1.874252 28 1 0 2.129961 1.563208 -0.378496 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4540460 0.3251499 0.3139136 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 1007.0257975527 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= 1.85D-06 NBF= 483 NBsUse= 481 1.00D-06 EigRej= 7.34D-07 NBFU= 481 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385382/Gau-570433.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.992936 0.118644 0.001455 -0.000078 Ang= 13.63 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) = -707.584126476 A.U. after 12 cycles NFock= 12 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 -0.000455029 -0.000602091 -0.000338464 2 6 -0.000946438 -0.000471746 -0.000248881 3 6 0.000277698 0.000272096 0.000211108 4 6 0.000536358 0.000396832 -0.000594207 5 6 -0.000512000 -0.000364119 0.000167030 6 6 0.000212230 0.000127607 0.000501125 7 6 0.000290545 0.000369585 -0.000298914 8 1 -0.000047152 0.000038019 -0.000273669 9 1 0.000014378 0.000013874 0.000006254 10 8 -0.000160244 -0.000031591 -0.000275135 11 6 0.000106716 0.000094857 -0.000038146 12 8 -0.000103233 -0.000090161 0.000142019 13 1 0.000008749 -0.000004884 -0.000021158 14 1 0.000009695 -0.000023230 -0.000003909 15 1 0.000025685 0.000026266 0.000154075 16 8 -0.000255012 0.000448173 0.000154770 17 6 0.000190971 0.000050274 0.000051202 18 6 -0.000368809 0.000715042 0.000732914 19 7 0.000841555 0.000570599 0.000890373 20 6 0.000497663 -0.000976098 -0.000645326 21 1 0.000840816 0.000083108 0.000189257 22 1 0.000102990 -0.000119912 -0.000332520 23 1 -0.000666422 -0.000454607 -0.000083265 24 1 0.000024897 0.000016273 -0.000236240 25 1 -0.000306473 0.000175009 0.000048608 26 1 0.000056845 -0.000038805 -0.000010220 27 1 -0.000047512 0.000035046 0.000051111 28 1 -0.000169470 -0.000255413 0.000100208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000976098 RMS 0.000361431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001558475 RMS 0.000276671 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= -1.12D-04 DEPred=-7.86D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 4.37D-01 DXNew= 4.0658D+00 1.3118D+00 Trust test= 1.43D+00 RLast= 4.37D-01 DXMaxT set to 2.42D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00233 0.00416 0.00655 0.01303 0.01487 Eigenvalues --- 0.01585 0.02050 0.02111 0.02156 0.02192 Eigenvalues --- 0.02231 0.02251 0.02298 0.02338 0.02830 Eigenvalues --- 0.03928 0.04571 0.05571 0.05902 0.06172 Eigenvalues --- 0.06600 0.07562 0.07658 0.08098 0.08160 Eigenvalues --- 0.08797 0.08832 0.10010 0.11141 0.11693 Eigenvalues --- 0.11707 0.11937 0.14559 0.15537 0.15959 Eigenvalues --- 0.15991 0.16047 0.16105 0.17406 0.17621 Eigenvalues --- 0.21259 0.22472 0.23541 0.23739 0.24545 Eigenvalues --- 0.24619 0.24846 0.26584 0.29563 0.31988 Eigenvalues --- 0.33755 0.34092 0.34387 0.34422 0.34496 Eigenvalues --- 0.34658 0.34787 0.34831 0.34870 0.34919 Eigenvalues --- 0.35359 0.35725 0.35751 0.35934 0.37045 Eigenvalues --- 0.37310 0.38556 0.39357 0.40058 0.42189 Eigenvalues --- 0.42285 0.45041 0.46851 0.46998 0.48218 Eigenvalues --- 0.48807 0.49612 0.49979 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 RFO step: Lambda=-2.89768319D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.10455 0.44927 -0.66359 0.17685 -0.09505 RFO-DIIS coefs: 0.02796 Iteration 1 RMS(Cart)= 0.02891873 RMS(Int)= 0.00121714 Iteration 2 RMS(Cart)= 0.00128404 RMS(Int)= 0.00001770 Iteration 3 RMS(Cart)= 0.00000225 RMS(Int)= 0.00001762 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85256 -0.00060 -0.00052 -0.00022 -0.00074 2.85183 R2 2.70397 -0.00042 -0.00027 -0.00027 -0.00055 2.70342 R3 2.76148 -0.00033 -0.00078 0.00068 -0.00009 2.76139 R4 2.09175 0.00023 -0.00131 0.00153 0.00022 2.09198 R5 2.65712 0.00047 -0.00277 0.00314 0.00037 2.65749 R6 2.62781 -0.00059 0.00159 -0.00227 -0.00068 2.62714 R7 2.59247 -0.00036 0.00025 -0.00051 -0.00026 2.59221 R8 2.04345 -0.00005 0.00068 -0.00073 -0.00006 2.04339 R9 2.62496 0.00047 -0.00176 0.00193 0.00017 2.62513 R10 2.60151 -0.00005 0.00046 -0.00039 0.00007 2.60158 R11 2.59675 -0.00031 0.00145 -0.00158 -0.00013 2.59662 R12 2.59683 -0.00026 0.00045 -0.00067 -0.00022 2.59661 R13 2.65213 0.00025 -0.00104 0.00138 0.00034 2.65247 R14 2.04449 -0.00001 0.00008 -0.00011 -0.00003 2.04445 R15 2.04757 0.00014 -0.00050 0.00046 -0.00004 2.04753 R16 2.70798 0.00011 0.00010 0.00003 0.00013 2.70811 R17 2.70425 -0.00009 0.00048 -0.00028 0.00020 2.70445 R18 2.05830 -0.00000 0.00012 -0.00006 0.00006 2.05836 R19 2.07165 -0.00002 -0.00003 -0.00009 -0.00013 2.07153 R20 2.71218 0.00018 -0.00097 0.00107 0.00009 2.71227 R21 2.87885 0.00012 -0.00062 0.00085 0.00024 2.87909 R22 2.06680 0.00004 0.00010 0.00013 0.00023 2.06703 R23 2.06372 -0.00006 -0.00013 -0.00009 -0.00022 2.06350 R24 2.75643 -0.00094 -0.00617 0.00461 -0.00156 2.75486 R25 2.06279 0.00012 -0.00075 0.00105 0.00030 2.06309 R26 2.08628 0.00016 0.00081 -0.00026 0.00055 2.08682 R27 2.74665 -0.00156 -0.00541 0.00185 -0.00356 2.74309 R28 2.06101 -0.00004 -0.00145 0.00110 -0.00034 2.06067 R29 2.06256 0.00001 -0.00142 0.00074 -0.00068 2.06188 R30 2.08364 0.00072 0.00283 0.00016 0.00299 2.08663 A1 1.93022 0.00052 0.00021 0.00244 0.00263 1.93285 A2 1.99177 -0.00049 -0.00342 0.00104 -0.00240 1.98937 A3 1.89615 -0.00012 0.00004 -0.00017 -0.00014 1.89601 A4 1.82353 -0.00027 0.00003 -0.00026 -0.00019 1.82334 A5 1.88588 0.00006 0.00217 -0.00241 -0.00025 1.88564 A6 1.93316 0.00032 0.00130 -0.00081 0.00049 1.93365 A7 2.08777 -0.00012 -0.00393 0.00113 -0.00280 2.08497 A8 2.09381 -0.00007 0.00384 -0.00104 0.00281 2.09662 A9 2.10132 0.00019 0.00005 0.00002 0.00007 2.10139 A10 2.04406 -0.00012 0.00047 -0.00029 0.00017 2.04423 A11 2.10847 0.00021 0.00008 0.00119 0.00126 2.10973 A12 2.13066 -0.00009 -0.00054 -0.00089 -0.00144 2.12922 A13 2.13326 -0.00012 0.00036 -0.00065 -0.00029 2.13297 A14 2.23883 0.00019 -0.00171 0.00197 0.00025 2.23908 A15 1.91067 -0.00007 0.00134 -0.00128 0.00006 1.91073 A16 2.12464 0.00015 -0.00066 0.00078 0.00013 2.12477 A17 1.91446 -0.00006 -0.00029 0.00040 0.00011 1.91457 A18 2.24370 -0.00009 0.00092 -0.00115 -0.00024 2.24346 A19 2.03582 -0.00009 0.00032 -0.00030 0.00003 2.03585 A20 2.12156 0.00003 0.00045 -0.00050 -0.00006 2.12150 A21 2.12580 0.00006 -0.00077 0.00081 0.00003 2.12583 A22 2.12726 -0.00002 -0.00055 0.00045 -0.00010 2.12716 A23 2.08107 -0.00024 0.00377 -0.00410 -0.00033 2.08073 A24 2.07485 0.00025 -0.00323 0.00367 0.00044 2.07529 A25 1.83896 0.00008 0.00025 0.00018 0.00043 1.83938 A26 1.87782 0.00002 0.00040 -0.00023 0.00017 1.87799 A27 1.90909 0.00000 0.00018 -0.00034 -0.00017 1.90893 A28 1.90723 -0.00001 0.00013 -0.00001 0.00012 1.90735 A29 1.91073 -0.00002 -0.00012 0.00005 -0.00007 1.91066 A30 1.91000 0.00000 -0.00032 0.00032 -0.00000 1.91000 A31 1.94763 0.00001 -0.00024 0.00020 -0.00004 1.94759 A32 1.84011 0.00004 -0.00070 0.00100 0.00029 1.84040 A33 1.90500 -0.00002 -0.00129 0.00122 -0.00001 1.90499 A34 1.82735 -0.00006 0.00004 -0.00074 -0.00064 1.82671 A35 1.90090 0.00006 0.00073 0.00012 0.00083 1.90173 A36 1.90610 -0.00003 -0.00156 0.00081 -0.00078 1.90532 A37 1.95065 0.00000 -0.00030 -0.00061 -0.00092 1.94974 A38 1.97281 0.00005 0.00168 0.00005 0.00171 1.97453 A39 1.90341 -0.00001 -0.00062 0.00038 -0.00023 1.90318 A40 1.76879 -0.00030 -0.00159 0.00091 -0.00063 1.76816 A41 1.97559 0.00008 0.00004 -0.00026 -0.00025 1.97534 A42 1.93404 0.00023 0.00562 -0.00345 0.00216 1.93620 A43 1.93885 0.00023 -0.00648 0.00701 0.00049 1.93934 A44 1.95389 -0.00012 0.00031 -0.00168 -0.00140 1.95249 A45 1.89192 -0.00012 0.00190 -0.00231 -0.00037 1.89155 A46 1.81550 0.00050 0.00191 -0.00180 0.00013 1.81562 A47 2.00448 -0.00063 -0.00166 -0.00471 -0.00637 1.99811 A48 2.00852 -0.00032 -0.01092 0.00121 -0.00971 1.99881 A49 1.91949 -0.00095 -0.00274 0.00053 -0.00221 1.91729 A50 1.91543 -0.00018 -0.00526 0.00132 -0.00395 1.91148 A51 1.96372 0.00030 -0.00257 0.00348 0.00088 1.96460 A52 1.88570 0.00032 0.00783 -0.00497 0.00288 1.88858 A53 1.88865 0.00041 0.00137 0.00046 0.00182 1.89047 A54 1.88891 0.00014 0.00205 -0.00121 0.00079 1.88970 D1 1.19138 -0.00022 -0.01382 0.00289 -0.01092 1.18046 D2 -1.92490 -0.00032 -0.01244 -0.00183 -0.01426 -1.93916 D3 -0.85844 0.00008 -0.01178 0.00084 -0.01094 -0.86937 D4 2.30847 -0.00001 -0.01039 -0.00388 -0.01428 2.29419 D5 -3.02475 0.00009 -0.01104 0.00129 -0.00976 -3.03452 D6 0.14216 -0.00000 -0.00966 -0.00344 -0.01310 0.12905 D7 -2.45782 0.00037 0.01287 -0.00905 0.00381 -2.45401 D8 -0.30716 -0.00010 0.00889 -0.00660 0.00226 -0.30490 D9 1.75208 0.00017 0.01141 -0.00878 0.00261 1.75468 D10 2.74754 0.00056 -0.00474 0.00663 0.00190 2.74944 D11 -1.32497 0.00012 -0.01822 0.00373 -0.01451 -1.33948 D12 0.63730 0.00037 -0.00307 0.00320 0.00015 0.63745 D13 2.84798 -0.00007 -0.01655 0.00030 -0.01626 2.83172 D14 -1.38932 0.00029 -0.00623 0.00654 0.00031 -1.38901 D15 0.82136 -0.00015 -0.01971 0.00364 -0.01609 0.80527 D16 -3.12060 -0.00005 -0.00010 -0.00252 -0.00259 -3.12318 D17 0.02398 -0.00005 0.00238 -0.00345 -0.00104 0.02294 D18 -0.00443 0.00004 -0.00141 0.00221 0.00080 -0.00363 D19 3.14014 0.00003 0.00107 0.00128 0.00235 -3.14069 D20 3.11744 0.00007 0.00039 0.00321 0.00363 3.12107 D21 -0.01999 0.00004 0.00447 -0.00148 0.00303 -0.01696 D22 0.00136 -0.00002 0.00187 -0.00157 0.00030 0.00166 D23 -3.13607 -0.00005 0.00595 -0.00625 -0.00030 -3.13637 D24 0.00411 -0.00004 0.00072 -0.00214 -0.00142 0.00269 D25 3.11101 -0.00003 0.00034 -0.00093 -0.00059 3.11041 D26 -3.14051 -0.00003 -0.00180 -0.00119 -0.00298 3.13970 D27 -0.03361 -0.00002 -0.00218 0.00002 -0.00215 -0.03576 D28 -0.00059 0.00002 -0.00044 0.00138 0.00094 0.00034 D29 3.11351 0.00002 -0.00155 0.00260 0.00106 3.11457 D30 -3.11330 0.00000 -0.00007 0.00032 0.00025 -3.11306 D31 0.00081 0.00001 -0.00118 0.00154 0.00037 0.00117 D32 3.00624 -0.00001 0.00321 -0.00218 0.00103 3.00727 D33 -0.16648 0.00000 0.00286 -0.00110 0.00176 -0.16472 D34 -0.00258 0.00001 0.00079 -0.00059 0.00021 -0.00237 D35 3.13514 0.00001 -0.00170 0.00206 0.00036 3.13550 D36 -3.11108 0.00000 0.00215 -0.00210 0.00005 -3.11103 D37 0.02664 0.00000 -0.00034 0.00055 0.00021 0.02685 D38 0.16495 -0.00002 -0.00097 -0.00135 -0.00232 0.16263 D39 -3.00654 -0.00001 -0.00220 0.00003 -0.00218 -3.00872 D40 0.00217 -0.00001 -0.00152 0.00071 -0.00080 0.00137 D41 3.13961 0.00002 -0.00558 0.00536 -0.00020 3.13941 D42 -3.13554 -0.00001 0.00098 -0.00194 -0.00096 -3.13650 D43 0.00190 0.00002 -0.00308 0.00271 -0.00036 0.00154 D44 -0.26596 0.00000 0.00267 0.00073 0.00340 -0.26256 D45 -2.34008 0.00002 0.00248 0.00099 0.00348 -2.33661 D46 1.80626 0.00001 0.00259 0.00097 0.00356 1.80982 D47 0.26655 -0.00001 -0.00353 0.00033 -0.00321 0.26334 D48 2.33962 -0.00001 -0.00315 -0.00019 -0.00334 2.33627 D49 -1.80389 -0.00001 -0.00374 0.00030 -0.00345 -1.80734 D50 -0.12617 0.00014 -0.00929 0.00609 -0.00323 -0.12939 D51 1.96258 0.00013 -0.00926 0.00503 -0.00423 1.95835 D52 -2.24356 0.00014 -0.01050 0.00603 -0.00448 -2.24804 D53 0.50634 -0.00005 0.00691 -0.00377 0.00315 0.50949 D54 2.58372 0.00008 -0.00175 0.00496 0.00323 2.58695 D55 -1.56981 0.00015 0.00498 -0.00080 0.00417 -1.56564 D56 -1.54873 -0.00008 0.00616 -0.00316 0.00300 -1.54573 D57 0.52865 0.00004 -0.00249 0.00557 0.00308 0.53174 D58 2.65831 0.00011 0.00424 -0.00019 0.00402 2.66233 D59 2.57916 -0.00011 0.00594 -0.00323 0.00272 2.58188 D60 -1.62664 0.00002 -0.00272 0.00550 0.00280 -1.62385 D61 0.50301 0.00009 0.00401 -0.00026 0.00374 0.50675 D62 -0.69665 -0.00024 -0.00213 0.00014 -0.00202 -0.69867 D63 -2.90480 0.00040 0.00552 0.00676 0.01230 -2.89250 D64 -2.80017 -0.00026 0.00175 -0.00330 -0.00159 -2.80176 D65 1.27487 0.00037 0.00940 0.00332 0.01272 1.28759 D66 1.36521 -0.00019 0.00365 -0.00412 -0.00048 1.36473 D67 -0.84294 0.00045 0.01130 0.00251 0.01383 -0.82911 D68 0.92171 0.00057 0.10046 0.00705 0.10749 1.02920 D69 2.99390 0.00027 0.10526 0.00208 0.10728 3.10118 D70 -1.18504 0.00052 0.10239 0.00376 0.10613 -1.07891 D71 3.02944 0.00048 0.09296 0.00171 0.09473 3.12417 D72 -1.18156 0.00018 0.09777 -0.00326 0.09452 -1.08704 D73 0.92269 0.00042 0.09490 -0.00158 0.09337 1.01606 Item Value Threshold Converged? Maximum Force 0.001558 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.185860 0.001800 NO RMS Displacement 0.028936 0.001200 NO Predicted change in Energy=-1.523762D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.279746 -0.175081 -0.115701 2 6 0 -0.158133 -0.208352 1.388144 3 6 0 0.908835 0.463608 2.010783 4 6 0 0.985758 0.383503 3.378016 5 6 0 0.060856 -0.328526 4.131235 6 6 0 -0.987790 -0.996041 3.545714 7 6 0 -1.079957 -0.920277 2.147169 8 1 0 -1.891814 -1.434929 1.647164 9 1 0 -1.703197 -1.554267 4.134812 10 8 0 0.400435 -0.266253 5.461223 11 6 0 1.455528 0.700363 5.539470 12 8 0 1.942271 0.918158 4.211393 13 1 0 2.259439 0.308235 6.161083 14 1 0 1.057057 1.639546 5.940497 15 1 0 1.629756 1.020296 1.428018 16 8 0 0.790287 -0.901833 -0.726795 17 6 0 1.229791 -0.197150 -1.897379 18 6 0 0.220393 0.930883 -2.070161 19 7 0 -0.185276 1.165400 -0.689709 20 6 0 -1.385297 1.968763 -0.542572 21 1 0 -1.628307 2.081292 0.514492 22 1 0 -1.212690 2.961839 -0.960309 23 1 0 -2.257598 1.524956 -1.053824 24 1 0 0.653130 1.830925 -2.511246 25 1 0 -0.628057 0.608284 -2.699079 26 1 0 2.239290 0.186322 -1.723280 27 1 0 1.251625 -0.886649 -2.743831 28 1 0 -1.232188 -0.659895 -0.404350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509121 0.000000 3 C 2.518448 1.406282 0.000000 4 C 3.757603 2.370311 1.371737 0.000000 5 C 4.263334 2.754441 2.417201 1.389161 0.000000 6 C 3.818542 2.442108 2.843198 2.413743 1.374070 7 C 2.513212 1.390222 2.426732 2.735326 2.363925 8 H 2.700680 2.139446 3.402983 3.818765 3.347783 9 H 4.689907 3.426791 3.925051 3.399731 2.148101 10 O 5.618989 4.111608 3.563244 2.259322 1.374067 11 C 5.979844 4.545676 3.578626 2.234495 2.233125 12 O 4.985607 3.694788 2.473316 1.376695 2.258400 13 H 6.788158 5.375172 4.367296 3.061600 3.059333 14 H 6.462001 5.061160 4.104566 2.854652 2.852920 15 H 2.730970 2.169726 1.081315 2.150053 3.404137 16 O 1.430586 2.419377 3.061505 4.305784 4.945827 17 C 2.335287 3.566667 3.976599 5.312862 6.142300 18 C 2.300697 3.660738 4.164900 5.528837 6.329997 19 N 1.461267 2.491065 2.997039 4.304540 5.053107 20 C 2.449598 3.158073 3.748087 4.848295 5.404939 21 H 2.703142 2.857822 3.360487 4.232681 4.662759 22 H 3.379943 4.083801 4.423733 5.504730 6.194533 23 H 2.771660 3.657228 4.532612 5.609232 5.974568 24 H 3.260820 4.474599 4.731139 6.073637 7.009747 25 H 2.721915 4.194414 4.956386 6.291741 6.928592 26 H 3.010061 3.947704 3.973691 5.256752 6.267853 27 H 3.123858 4.418225 4.954497 6.257873 6.999711 28 H 1.107026 2.137877 3.417470 4.507134 4.727928 6 7 8 9 10 6 C 0.000000 7 C 1.403625 0.000000 8 H 2.148109 1.083505 0.000000 9 H 1.081878 2.177405 2.497640 0.000000 10 O 2.475668 3.688124 4.600788 2.800645 0.000000 11 C 3.580873 4.534629 5.560055 4.127222 1.433070 12 O 3.562660 4.095696 5.178078 4.405473 2.311312 13 H 4.368729 5.363983 6.375499 4.824643 2.067786 14 H 4.106422 5.050630 6.048218 4.591290 2.071938 15 H 3.924512 3.409625 4.298559 5.006364 4.408308 16 O 4.628689 3.428969 3.621262 5.502577 6.232778 17 C 5.931538 4.713408 4.882653 6.843355 7.405513 18 C 6.058942 4.785768 4.886408 6.955419 7.628059 19 N 4.822309 3.632958 3.890368 5.742532 6.342448 20 C 5.065783 3.959103 4.078802 5.864360 6.650541 21 H 4.366754 3.460598 3.703537 5.131239 5.839256 22 H 6.001636 4.974421 5.156714 6.826131 7.366059 23 H 5.396628 4.196709 4.023687 6.058954 7.260813 24 H 6.882667 5.680979 5.868127 7.821884 8.247561 25 H 6.457608 5.101650 4.966047 7.248076 8.271223 26 H 6.290812 5.217503 5.572645 7.272557 7.429892 27 H 6.677223 5.418421 5.427951 7.516143 8.272383 28 H 3.971868 2.569285 2.290087 4.650349 6.101259 11 12 13 14 15 11 C 0.000000 12 O 1.431133 0.000000 13 H 1.089239 2.067340 0.000000 14 H 1.096205 2.072150 1.807420 0.000000 15 H 4.127559 2.802726 4.827570 4.590634 0.000000 16 O 6.501974 5.387499 7.146016 7.140208 3.007077 17 C 7.494211 6.250490 8.139681 8.052055 3.563764 18 C 7.712663 6.513290 8.502869 8.085348 3.772473 19 N 6.458418 5.348681 7.324255 6.762236 2.792878 20 C 6.831571 5.897175 7.808999 6.935681 3.724697 21 H 6.055362 5.269629 7.081122 6.070243 3.546156 22 H 7.381110 6.393506 8.355329 7.383857 4.189654 23 H 7.611753 6.762368 8.598775 7.740840 4.639585 24 H 8.169213 6.905715 8.950313 8.463554 4.138686 25 H 8.498440 7.379514 9.323633 8.862583 4.722330 26 H 7.322982 5.986998 7.885332 7.889424 3.316282 27 H 8.436424 7.218688 9.041069 9.046384 4.602580 28 H 6.663566 5.820011 7.498910 7.126371 3.790955 16 17 18 19 20 16 O 0.000000 17 C 1.435273 0.000000 18 C 2.342703 1.523547 0.000000 19 N 2.286166 2.305954 1.457811 0.000000 20 C 3.606581 3.655868 2.447236 1.451583 0.000000 21 H 4.036016 4.379172 3.379580 2.090764 1.090459 22 H 4.358258 4.101588 2.722183 2.087102 1.091099 23 H 3.909714 3.979839 2.743411 2.134568 1.104197 24 H 3.266656 2.196010 1.091739 2.112781 2.837227 25 H 2.860429 2.177854 1.104299 2.131666 2.659856 26 H 2.068012 1.093823 2.179597 2.811652 4.208183 27 H 2.069177 1.091955 2.195607 3.239599 4.466796 28 H 2.062258 2.916266 2.723139 2.123477 2.636738 21 22 23 24 25 21 H 0.000000 22 H 1.767241 0.000000 23 H 1.779082 1.779104 0.000000 24 H 3.797726 2.676874 3.269561 0.000000 25 H 3.673865 2.984013 2.490493 1.780891 0.000000 26 H 4.853539 4.494640 4.739422 2.416923 3.058091 27 H 5.264916 4.905574 4.581114 2.792400 2.402089 28 H 2.918096 3.664209 2.499371 3.767972 2.690544 26 27 28 26 H 0.000000 27 H 1.779964 0.000000 28 H 3.808782 3.419636 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 1.768869 0.506020 -0.329497 2 6 0 0.261844 0.526032 -0.252558 3 6 0 -0.432873 -0.666794 0.016078 4 6 0 -1.802385 -0.598152 0.053284 5 6 0 -2.490517 0.588567 -0.165669 6 6 0 -1.834386 1.765782 -0.433486 7 6 0 -0.432385 1.710348 -0.472007 8 1 0 0.122029 2.617229 -0.682184 9 1 0 -2.373560 2.687159 -0.609034 10 8 0 -3.843593 0.357662 -0.103011 11 6 0 -3.978394 -0.983172 0.384517 12 8 0 -2.702381 -1.619166 0.260239 13 1 0 -4.710227 -1.516027 -0.221228 14 1 0 -4.271421 -0.956669 1.440499 15 1 0 0.099302 -1.592116 0.188739 16 8 0 2.208143 -0.235686 -1.471201 17 6 0 3.364296 -1.007820 -1.114652 18 6 0 3.721039 -0.541361 0.291174 19 7 0 2.412760 -0.153663 0.804312 20 6 0 2.453056 0.640417 2.018769 21 1 0 1.439378 0.901772 2.324141 22 1 0 2.911079 0.058313 2.819936 23 1 0 3.029936 1.573860 1.895706 24 1 0 4.167016 -1.326875 0.904334 25 1 0 4.419629 0.313242 0.257980 26 1 0 3.102457 -2.069658 -1.134416 27 1 0 4.157292 -0.822791 -1.842173 28 1 0 2.131424 1.546515 -0.436414 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4549874 0.3255855 0.3138063 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 1007.2671320268 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= 1.85D-06 NBF= 483 NBsUse= 481 1.00D-06 EigRej= 7.33D-07 NBFU= 481 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385382/Gau-570433.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999863 0.016531 -0.000298 -0.000020 Ang= 1.89 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) = -707.584285371 A.U. after 10 cycles NFock= 10 Conv=0.92D-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 -0.000026030 -0.000732111 -0.000166744 2 6 -0.000381042 -0.000203539 -0.000178599 3 6 0.000310811 0.000331920 0.000449438 4 6 0.000446502 0.000322947 -0.000483288 5 6 -0.000477270 -0.000375002 0.000152578 6 6 0.000193239 0.000133209 0.000403047 7 6 0.000205719 0.000255231 -0.000320335 8 1 -0.000084234 0.000005691 -0.000234331 9 1 0.000013779 -0.000004540 0.000000616 10 8 -0.000120195 -0.000019519 -0.000232571 11 6 0.000114724 0.000076873 -0.000083898 12 8 -0.000173499 -0.000100553 0.000146966 13 1 0.000016136 0.000006912 -0.000016876 14 1 -0.000008081 -0.000017681 -0.000001893 15 1 0.000014156 -0.000072821 0.000028759 16 8 0.000108787 0.000224536 0.000325361 17 6 0.000035912 -0.000045658 -0.000041694 18 6 0.000050063 -0.000155034 -0.000160637 19 7 0.000202582 0.000496616 0.000015493 20 6 -0.000324338 -0.000417754 0.000128191 21 1 0.000092494 0.000175311 0.000222800 22 1 -0.000047310 0.000108870 0.000090299 23 1 0.000075417 0.000056563 0.000026027 24 1 -0.000038588 -0.000033135 -0.000069912 25 1 0.000069272 -0.000051952 -0.000003229 26 1 0.000013724 -0.000071487 0.000050094 27 1 -0.000086155 0.000060959 -0.000024318 28 1 -0.000196576 0.000045149 -0.000021346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000732111 RMS 0.000212152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000530252 RMS 0.000144168 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 10 11 12 DE= -1.59D-04 DEPred=-1.52D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.52D-01 DXNew= 4.0658D+00 7.5698D-01 Trust test= 1.04D+00 RLast= 2.52D-01 DXMaxT set to 2.42D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00217 0.00405 0.00658 0.01280 0.01485 Eigenvalues --- 0.01588 0.02051 0.02111 0.02157 0.02192 Eigenvalues --- 0.02231 0.02251 0.02302 0.02339 0.02877 Eigenvalues --- 0.03926 0.04586 0.05565 0.05918 0.06156 Eigenvalues --- 0.06590 0.07560 0.07665 0.08154 0.08168 Eigenvalues --- 0.08744 0.08813 0.10009 0.11139 0.11703 Eigenvalues --- 0.11741 0.11940 0.14377 0.15531 0.15973 Eigenvalues --- 0.15993 0.16035 0.16166 0.17493 0.17568 Eigenvalues --- 0.21668 0.22480 0.23529 0.23743 0.24524 Eigenvalues --- 0.24836 0.24949 0.26568 0.29803 0.31893 Eigenvalues --- 0.33731 0.34092 0.34388 0.34425 0.34496 Eigenvalues --- 0.34658 0.34782 0.34863 0.34919 0.34964 Eigenvalues --- 0.35415 0.35723 0.35751 0.35999 0.37045 Eigenvalues --- 0.37279 0.39096 0.39366 0.40005 0.42189 Eigenvalues --- 0.42334 0.44738 0.46809 0.46934 0.48803 Eigenvalues --- 0.49270 0.49625 0.50108 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 RFO step: Lambda=-2.14592679D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.50437 -0.78268 -0.04655 0.15020 0.12886 RFO-DIIS coefs: -0.10908 0.15487 Iteration 1 RMS(Cart)= 0.02167446 RMS(Int)= 0.00033470 Iteration 2 RMS(Cart)= 0.00036519 RMS(Int)= 0.00004835 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00004835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85183 -0.00037 -0.00040 -0.00004 -0.00044 2.85139 R2 2.70342 -0.00018 -0.00215 0.00001 -0.00216 2.70126 R3 2.76139 -0.00001 0.00011 0.00097 0.00101 2.76241 R4 2.09198 0.00015 0.00078 -0.00008 0.00070 2.09267 R5 2.65749 0.00045 0.00095 0.00022 0.00117 2.65866 R6 2.62714 -0.00044 -0.00105 0.00010 -0.00095 2.62619 R7 2.59221 -0.00028 -0.00035 -0.00024 -0.00059 2.59162 R8 2.04339 -0.00004 -0.00020 0.00003 -0.00017 2.04322 R9 2.62513 0.00044 0.00078 0.00037 0.00114 2.62628 R10 2.60158 -0.00010 -0.00002 -0.00016 -0.00018 2.60140 R11 2.59662 -0.00030 -0.00048 -0.00033 -0.00081 2.59581 R12 2.59661 -0.00022 -0.00031 -0.00016 -0.00047 2.59614 R13 2.65247 0.00017 0.00052 -0.00002 0.00049 2.65296 R14 2.04445 -0.00001 -0.00006 0.00004 -0.00002 2.04444 R15 2.04753 0.00017 0.00037 -0.00002 0.00035 2.04788 R16 2.70811 0.00008 0.00017 0.00005 0.00022 2.70833 R17 2.70445 -0.00013 -0.00027 -0.00026 -0.00053 2.70392 R18 2.05836 -0.00000 -0.00006 0.00002 -0.00003 2.05833 R19 2.07153 -0.00001 -0.00002 0.00000 -0.00002 2.07151 R20 2.71227 0.00003 0.00014 -0.00010 0.00011 2.71238 R21 2.87909 0.00004 0.00106 0.00017 0.00128 2.88037 R22 2.06703 -0.00000 -0.00015 -0.00004 -0.00020 2.06683 R23 2.06350 -0.00002 0.00000 0.00002 0.00002 2.06352 R24 2.75486 0.00029 -0.00230 0.00232 -0.00002 2.75484 R25 2.06309 -0.00001 0.00057 -0.00051 0.00006 2.06315 R26 2.08682 -0.00004 0.00034 -0.00024 0.00009 2.08691 R27 2.74309 0.00017 0.00018 0.00184 0.00202 2.74512 R28 2.06067 0.00021 -0.00006 0.00063 0.00057 2.06124 R29 2.06188 0.00006 0.00036 0.00004 0.00040 2.06228 R30 2.08663 -0.00009 -0.00012 -0.00132 -0.00144 2.08519 A1 1.93285 0.00007 0.00140 -0.00111 0.00028 1.93313 A2 1.98937 -0.00033 -0.00128 0.00033 -0.00093 1.98844 A3 1.89601 0.00000 -0.00062 0.00020 -0.00042 1.89559 A4 1.82334 0.00016 -0.00102 0.00126 0.00026 1.82359 A5 1.88564 0.00012 -0.00012 0.00237 0.00226 1.88789 A6 1.93365 0.00000 0.00171 -0.00292 -0.00123 1.93241 A7 2.08497 0.00037 -0.00028 0.00149 0.00120 2.08617 A8 2.09662 -0.00053 0.00009 -0.00159 -0.00151 2.09510 A9 2.10139 0.00016 0.00027 0.00012 0.00039 2.10179 A10 2.04423 -0.00015 -0.00021 -0.00030 -0.00050 2.04373 A11 2.10973 0.00009 0.00059 -0.00042 0.00017 2.10990 A12 2.12922 0.00006 -0.00038 0.00072 0.00033 2.12955 A13 2.13297 -0.00007 -0.00021 0.00007 -0.00014 2.13283 A14 2.23908 0.00014 0.00059 -0.00009 0.00050 2.23959 A15 1.91073 -0.00007 -0.00040 0.00002 -0.00038 1.91035 A16 2.12477 0.00013 0.00021 0.00026 0.00047 2.12524 A17 1.91457 -0.00007 0.00002 -0.00020 -0.00017 1.91440 A18 2.24346 -0.00007 -0.00030 -0.00004 -0.00032 2.24314 A19 2.03585 -0.00008 -0.00009 -0.00029 -0.00038 2.03547 A20 2.12150 0.00003 0.00001 0.00014 0.00015 2.12165 A21 2.12583 0.00005 0.00006 0.00015 0.00022 2.12605 A22 2.12716 0.00001 -0.00001 0.00014 0.00015 2.12730 A23 2.08073 -0.00019 -0.00096 0.00005 -0.00090 2.07984 A24 2.07529 0.00018 0.00092 -0.00019 0.00075 2.07604 A25 1.83938 0.00006 -0.00008 0.00013 0.00006 1.83944 A26 1.87799 0.00002 -0.00012 -0.00000 -0.00011 1.87788 A27 1.90893 0.00001 -0.00009 0.00030 0.00020 1.90913 A28 1.90735 -0.00002 -0.00008 -0.00013 -0.00021 1.90715 A29 1.91066 -0.00003 0.00004 -0.00019 -0.00015 1.91051 A30 1.91000 0.00001 0.00009 0.00002 0.00011 1.91010 A31 1.94759 0.00001 0.00014 0.00000 0.00014 1.94773 A32 1.84040 0.00006 0.00010 0.00013 0.00023 1.84063 A33 1.90499 -0.00003 0.00019 -0.00136 -0.00095 1.90404 A34 1.82671 0.00000 -0.00024 0.00101 0.00101 1.82772 A35 1.90173 -0.00002 0.00010 -0.00181 -0.00180 1.89993 A36 1.90532 0.00001 0.00003 0.00066 0.00063 1.90595 A37 1.94974 0.00007 0.00043 0.00076 0.00113 1.95087 A38 1.97453 -0.00009 -0.00028 -0.00100 -0.00133 1.97320 A39 1.90318 0.00002 -0.00004 0.00034 0.00032 1.90350 A40 1.76816 -0.00002 0.00076 -0.00031 0.00057 1.76873 A41 1.97534 0.00007 -0.00198 0.00142 -0.00062 1.97472 A42 1.93620 -0.00011 0.00001 -0.00022 -0.00018 1.93603 A43 1.93934 0.00001 0.00260 -0.00170 0.00088 1.94022 A44 1.95249 0.00007 0.00048 -0.00001 0.00048 1.95296 A45 1.89155 -0.00001 -0.00175 0.00073 -0.00100 1.89055 A46 1.81562 -0.00019 0.00018 -0.00213 -0.00172 1.81390 A47 1.99811 -0.00035 0.00182 -0.00126 0.00069 1.99881 A48 1.99881 0.00050 0.00238 0.00145 0.00409 2.00290 A49 1.91729 -0.00009 -0.00166 0.00369 0.00205 1.91934 A50 1.91148 0.00011 0.00184 0.00130 0.00316 1.91464 A51 1.96460 0.00005 0.00115 -0.00321 -0.00203 1.96257 A52 1.88858 -0.00014 -0.00074 -0.00174 -0.00245 1.88613 A53 1.89047 0.00009 -0.00057 0.00000 -0.00055 1.88992 A54 1.88970 -0.00003 -0.00024 -0.00009 -0.00031 1.88939 D1 1.18046 -0.00007 -0.02747 0.00002 -0.02745 1.15301 D2 -1.93916 -0.00013 -0.03098 -0.00121 -0.03217 -1.97133 D3 -0.86937 -0.00011 -0.02631 -0.00103 -0.02736 -0.89673 D4 2.29419 -0.00017 -0.02981 -0.00226 -0.03208 2.26211 D5 -3.03452 0.00012 -0.02717 0.00239 -0.02478 -3.05930 D6 0.12905 0.00006 -0.03067 0.00116 -0.02950 0.09955 D7 -2.45401 0.00012 -0.00757 -0.00312 -0.01067 -2.46467 D8 -0.30490 -0.00014 -0.00896 -0.00256 -0.01147 -0.31637 D9 1.75468 -0.00000 -0.00756 -0.00418 -0.01171 1.74297 D10 2.74944 0.00012 0.00446 0.00198 0.00649 2.75593 D11 -1.33948 0.00040 0.00943 0.00145 0.01085 -1.32863 D12 0.63745 0.00011 0.00413 0.00232 0.00650 0.64395 D13 2.83172 0.00039 0.00910 0.00179 0.01086 2.84258 D14 -1.38901 -0.00012 0.00402 0.00023 0.00430 -1.38471 D15 0.80527 0.00016 0.00900 -0.00030 0.00866 0.81393 D16 -3.12318 -0.00003 -0.00458 -0.00046 -0.00507 -3.12825 D17 0.02294 -0.00006 -0.00542 -0.00214 -0.00758 0.01536 D18 -0.00363 0.00002 -0.00109 0.00075 -0.00035 -0.00398 D19 -3.14069 -0.00001 -0.00193 -0.00093 -0.00286 3.13963 D20 3.12107 0.00005 0.00558 -0.00016 0.00542 3.12649 D21 -0.01696 0.00002 0.00579 0.00001 0.00576 -0.01120 D22 0.00166 -0.00002 0.00205 -0.00141 0.00065 0.00231 D23 -3.13637 -0.00004 0.00226 -0.00125 0.00099 -3.13538 D24 0.00269 -0.00002 -0.00067 0.00035 -0.00032 0.00237 D25 3.11041 -0.00001 -0.00116 0.00035 -0.00082 3.10960 D26 3.13970 0.00002 0.00019 0.00204 0.00222 -3.14126 D27 -0.03576 0.00002 -0.00031 0.00205 0.00173 -0.03403 D28 0.00034 0.00000 0.00156 -0.00084 0.00074 0.00108 D29 3.11457 0.00001 0.00030 -0.00044 -0.00013 3.11444 D30 -3.11306 -0.00001 0.00197 -0.00084 0.00113 -3.11192 D31 0.00117 -0.00000 0.00071 -0.00044 0.00026 0.00143 D32 3.00727 -0.00000 -0.00100 0.00047 -0.00051 3.00676 D33 -0.16472 0.00000 -0.00144 0.00048 -0.00096 -0.16567 D34 -0.00237 0.00001 -0.00061 0.00019 -0.00043 -0.00281 D35 3.13550 0.00001 -0.00117 0.00017 -0.00101 3.13449 D36 -3.11103 -0.00000 0.00091 -0.00029 0.00061 -3.11042 D37 0.02685 -0.00000 0.00035 -0.00031 0.00003 0.02688 D38 0.16263 -0.00001 0.00030 0.00019 0.00050 0.16313 D39 -3.00872 -0.00000 -0.00107 0.00062 -0.00044 -3.00915 D40 0.00137 0.00000 -0.00116 0.00091 -0.00025 0.00112 D41 3.13941 0.00002 -0.00130 0.00075 -0.00059 3.13882 D42 -3.13650 0.00000 -0.00061 0.00094 0.00034 -3.13616 D43 0.00154 0.00002 -0.00075 0.00077 -0.00001 0.00154 D44 -0.26256 -0.00000 -0.00120 0.00010 -0.00111 -0.26367 D45 -2.33661 0.00001 -0.00113 0.00016 -0.00098 -2.33759 D46 1.80982 0.00001 -0.00120 0.00004 -0.00116 1.80866 D47 0.26334 -0.00000 0.00164 -0.00037 0.00127 0.26461 D48 2.33627 0.00001 0.00149 -0.00012 0.00137 2.33765 D49 -1.80734 0.00000 0.00175 -0.00023 0.00153 -1.80581 D50 -0.12939 0.00002 0.01056 0.00107 0.01164 -0.11776 D51 1.95835 0.00009 0.01097 0.00160 0.01261 1.97095 D52 -2.24804 0.00012 0.01101 0.00133 0.01231 -2.23574 D53 0.50949 0.00004 -0.00758 0.00054 -0.00708 0.50241 D54 2.58695 0.00007 -0.00497 -0.00100 -0.00599 2.58097 D55 -1.56564 0.00002 -0.00866 0.00081 -0.00787 -1.57350 D56 -1.54573 0.00003 -0.00778 0.00172 -0.00610 -1.55183 D57 0.53174 0.00006 -0.00518 0.00018 -0.00501 0.52672 D58 2.66233 0.00001 -0.00887 0.00200 -0.00689 2.65544 D59 2.58188 0.00001 -0.00783 0.00144 -0.00639 2.57548 D60 -1.62385 0.00004 -0.00523 -0.00010 -0.00530 -1.62914 D61 0.50675 -0.00001 -0.00892 0.00172 -0.00718 0.49957 D62 -0.69867 -0.00004 0.00218 -0.00097 0.00118 -0.69750 D63 -2.89250 0.00022 -0.00227 0.00128 -0.00103 -2.89354 D64 -2.80176 -0.00011 0.00287 -0.00167 0.00117 -2.80059 D65 1.28759 0.00015 -0.00158 0.00058 -0.00103 1.28656 D66 1.36473 -0.00014 0.00292 -0.00141 0.00151 1.36623 D67 -0.82911 0.00011 -0.00153 0.00084 -0.00070 -0.82981 D68 1.02920 0.00017 -0.05416 0.00125 -0.05283 0.97637 D69 3.10118 0.00002 -0.05488 0.00213 -0.05267 3.04851 D70 -1.07891 0.00009 -0.05310 0.00081 -0.05221 -1.13113 D71 3.12417 0.00004 -0.04983 -0.00148 -0.05138 3.07279 D72 -1.08704 -0.00012 -0.05055 -0.00059 -0.05121 -1.13825 D73 1.01606 -0.00004 -0.04877 -0.00191 -0.05076 0.96530 Item Value Threshold Converged? Maximum Force 0.000530 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.114438 0.001800 NO RMS Displacement 0.021668 0.001200 NO Predicted change in Energy=-3.048522D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.266501 -0.180116 -0.117223 2 6 0 -0.147798 -0.210455 1.386683 3 6 0 0.926665 0.449299 2.010886 4 6 0 0.994937 0.376167 3.378657 5 6 0 0.054459 -0.317184 4.131129 6 6 0 -1.000670 -0.972367 3.544331 7 6 0 -1.083875 -0.903742 2.144596 8 1 0 -1.900129 -1.409466 1.642242 9 1 0 -1.727268 -1.516551 4.132854 10 8 0 0.387868 -0.252431 5.462302 11 6 0 1.457224 0.698539 5.540799 12 8 0 1.955064 0.900035 4.214567 13 1 0 2.251428 0.298404 6.169716 14 1 0 1.070539 1.646216 5.933261 15 1 0 1.660232 0.989360 1.428425 16 8 0 0.814239 -0.891202 -0.725226 17 6 0 1.235521 -0.187558 -1.903182 18 6 0 0.213611 0.930576 -2.072692 19 7 0 -0.189774 1.162145 -0.691084 20 6 0 -1.397042 1.954731 -0.534521 21 1 0 -1.665106 2.020734 0.520724 22 1 0 -1.223030 2.966936 -0.903471 23 1 0 -2.254466 1.529361 -1.083567 24 1 0 0.635892 1.834132 -2.516795 25 1 0 -0.633428 0.599166 -2.699012 26 1 0 2.243070 0.205046 -1.739079 27 1 0 1.255697 -0.880039 -2.747252 28 1 0 -1.212961 -0.676616 -0.407091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508888 0.000000 3 C 2.519654 1.406903 0.000000 4 C 3.757906 2.370217 1.371425 0.000000 5 C 4.262664 2.753958 2.417368 1.389765 0.000000 6 C 3.817544 2.441996 2.843801 2.414216 1.373643 7 C 2.511485 1.389719 2.427111 2.735422 2.363508 8 H 2.697361 2.138597 3.403185 3.819035 3.347843 9 H 4.688608 3.426670 3.925643 3.400234 2.147798 10 O 5.618231 4.110884 3.563003 2.259478 1.373817 11 C 5.979672 4.545223 3.578254 2.234388 2.233072 12 O 4.986631 3.694881 2.473252 1.376600 2.258513 13 H 6.789297 5.375186 4.367337 3.061834 3.059650 14 H 6.459994 5.059935 4.103454 2.853899 2.852199 15 H 2.732948 2.170316 1.081225 2.149891 3.404435 16 O 1.429444 2.418490 3.048917 4.298923 4.948834 17 C 2.333618 3.568937 3.977551 5.317282 6.150173 18 C 2.299566 3.660580 4.173211 5.534894 6.330058 19 N 1.461804 2.490564 3.009191 4.310927 5.049932 20 C 2.451497 3.152723 3.760988 4.850401 5.388576 21 H 2.684551 2.833780 3.377464 4.236532 4.632256 22 H 3.381875 4.061619 4.410574 5.474311 6.145293 23 H 2.794305 3.683361 4.567469 5.639142 5.994492 24 H 3.260284 4.475672 4.743649 6.083661 7.011499 25 H 2.721682 4.193355 4.963819 6.295980 6.925585 26 H 3.012758 3.957181 3.981812 5.270517 6.286660 27 H 3.118338 4.416736 4.951291 6.258819 7.005134 28 H 1.107394 2.137640 3.419400 4.507223 4.725568 6 7 8 9 10 6 C 0.000000 7 C 1.403884 0.000000 8 H 2.148959 1.083691 0.000000 9 H 1.081869 2.177765 2.498899 0.000000 10 O 2.474865 3.687466 4.600708 2.799863 0.000000 11 C 3.580371 4.534169 5.560059 4.126733 1.433188 12 O 3.562509 4.095551 5.178143 4.405239 2.311086 13 H 4.368483 5.363860 6.375756 4.824199 2.068021 14 H 4.105347 5.049532 6.047719 4.590456 2.071884 15 H 3.925026 3.409818 4.298401 5.006864 4.408301 16 O 4.640000 3.440766 3.638859 5.518266 6.235008 17 C 5.940696 4.719854 4.888291 6.854055 7.414383 18 C 6.053645 4.778463 4.872825 6.947247 7.629286 19 N 4.811698 3.620551 3.870776 5.727973 6.340256 20 C 5.036075 3.930217 4.038467 5.826082 6.634708 21 H 4.306080 3.395195 3.616533 5.056059 5.813877 22 H 5.945629 4.928715 5.108034 6.761693 7.313165 23 H 5.408151 4.208481 4.023965 6.063544 7.280461 24 H 6.876919 5.672928 5.852342 7.812133 8.251135 25 H 6.448560 5.091382 4.948295 7.235132 8.268936 26 H 6.310513 5.232676 5.586239 7.294318 7.450567 27 H 6.684589 5.422576 5.432051 7.525894 8.279118 28 H 3.968158 2.565026 2.282331 4.645547 6.098554 11 12 13 14 15 11 C 0.000000 12 O 1.430852 0.000000 13 H 1.089222 2.066978 0.000000 14 H 1.096195 2.071974 1.807486 0.000000 15 H 4.127640 2.803122 4.827709 4.590506 0.000000 16 O 6.496444 5.376948 7.142892 7.130192 2.981683 17 C 7.499812 6.255194 8.151068 8.049831 3.558809 18 C 7.717880 6.524050 8.514084 8.083425 3.788666 19 N 6.462500 5.360452 7.333218 6.760522 2.818634 20 C 6.828936 5.907862 7.810348 6.929382 3.759258 21 H 6.057912 5.292076 7.086379 6.076148 3.597989 22 H 7.338802 6.369198 8.320030 7.331144 4.202588 23 H 7.638661 6.796060 8.627193 7.765642 4.682582 24 H 8.178568 6.922715 8.967936 8.463313 4.162652 25 H 8.501482 7.388396 9.330980 8.860923 4.738024 26 H 7.338782 6.000988 7.909350 7.894087 3.314805 27 H 8.439450 7.219744 9.049449 9.042541 4.592884 28 H 6.663208 5.820819 7.497136 7.128113 3.794712 16 17 18 19 20 16 O 0.000000 17 C 1.435330 0.000000 18 C 2.344204 1.524224 0.000000 19 N 2.285922 2.307021 1.457801 0.000000 20 C 3.609081 3.659648 2.451340 1.452653 0.000000 21 H 4.022302 4.377843 3.382872 2.093384 1.090759 22 H 4.366631 4.122466 2.752776 2.090454 1.091313 23 H 3.924855 3.974870 2.725494 2.133506 1.103435 24 H 3.266338 2.196202 1.091769 2.113411 2.841966 25 H 2.865792 2.178360 1.104348 2.132030 2.665650 26 H 2.066691 1.093719 2.180917 2.816569 4.214591 27 H 2.069685 1.091967 2.195291 3.238476 4.468683 28 H 2.063200 2.910761 2.718897 2.123348 2.640855 21 22 23 24 25 21 H 0.000000 22 H 1.766087 0.000000 23 H 1.778354 1.778460 0.000000 24 H 3.815223 2.709547 3.240555 0.000000 25 H 3.667685 3.029511 2.470363 1.780313 0.000000 26 H 4.865929 4.510003 4.734062 2.416978 3.057947 27 H 5.255971 4.933845 4.571029 2.793563 2.399826 28 H 2.888074 3.677223 2.531539 3.764699 2.686332 26 27 28 26 H 0.000000 27 H 1.780092 0.000000 28 H 3.807318 3.407639 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 1.769131 0.479790 -0.363099 2 6 0 0.262466 0.505291 -0.285288 3 6 0 -0.435603 -0.674589 0.030875 4 6 0 -1.804290 -0.598575 0.072382 5 6 0 -2.488624 0.582987 -0.186547 6 6 0 -1.829531 1.746350 -0.501311 7 6 0 -0.427753 1.683173 -0.545111 8 1 0 0.130200 2.578713 -0.792264 9 1 0 -2.365885 2.662748 -0.708628 10 8 0 -3.842078 0.360487 -0.108893 11 6 0 -3.980138 -0.960895 0.428615 12 8 0 -2.708020 -1.606923 0.320444 13 1 0 -4.717889 -1.512410 -0.152727 14 1 0 -4.266664 -0.893823 1.484573 15 1 0 0.093701 -1.595570 0.232570 16 8 0 2.206490 -0.335798 -1.452522 17 6 0 3.371593 -1.071246 -1.050250 18 6 0 3.724230 -0.516341 0.324882 19 7 0 2.413745 -0.103512 0.812104 20 6 0 2.443372 0.764386 1.976611 21 1 0 1.431020 1.080560 2.231428 22 1 0 2.853194 0.221288 2.829872 23 1 0 3.057277 1.666750 1.814043 24 1 0 4.173963 -1.260282 0.985376 25 1 0 4.419492 0.337395 0.239281 26 1 0 3.120578 -2.134868 -1.006424 27 1 0 4.163037 -0.921683 -1.787569 28 1 0 2.131519 1.511653 -0.537043 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4565855 0.3257619 0.3135229 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 1007.2725647850 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= 1.87D-06 NBF= 483 NBsUse= 481 1.00D-06 EigRej= 7.33D-07 NBFU= 481 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385382/Gau-570433.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999667 0.025792 0.000401 0.000172 Ang= 2.96 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) = -707.584263931 A.U. after 11 cycles NFock= 11 Conv=0.23D-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 -0.000486170 -0.000514587 0.000033854 2 6 -0.000280303 -0.000071711 -0.000158951 3 6 0.000037678 0.000069519 0.000103643 4 6 0.000199010 0.000127741 -0.000264753 5 6 -0.000192137 -0.000153558 0.000072713 6 6 0.000047942 0.000044585 0.000227503 7 6 0.000061991 0.000059132 -0.000141438 8 1 -0.000030594 0.000045627 -0.000080170 9 1 0.000007425 -0.000001959 0.000002140 10 8 -0.000012172 0.000015345 -0.000074359 11 6 0.000053897 0.000035978 -0.000035944 12 8 -0.000091774 -0.000043262 0.000036728 13 1 -0.000007553 -0.000007772 0.000005433 14 1 -0.000003818 -0.000007287 0.000008480 15 1 0.000008955 0.000023963 0.000016506 16 8 -0.000040316 0.000341000 0.000135319 17 6 0.000079204 0.000043097 -0.000076796 18 6 0.000071598 0.000250634 -0.000032872 19 7 0.000275416 0.000571622 0.000624375 20 6 0.000051288 -0.000555324 -0.000278611 21 1 0.000571374 0.000015925 0.000066720 22 1 0.000124016 -0.000084272 -0.000208491 23 1 -0.000374433 -0.000130588 0.000039401 24 1 -0.000018763 -0.000019103 -0.000045245 25 1 -0.000008985 -0.000039674 0.000094090 26 1 -0.000005787 -0.000009797 -0.000041441 27 1 -0.000037612 0.000045635 -0.000053377 28 1 0.000000622 -0.000050909 0.000025545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624375 RMS 0.000186389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000761778 RMS 0.000137143 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 10 11 12 13 DE= 2.14D-05 DEPred=-3.05D-05 R=-7.03D-01 Trust test=-7.03D-01 RLast= 1.52D-01 DXMaxT set to 1.21D+00 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00157 0.00427 0.00655 0.01159 0.01486 Eigenvalues --- 0.01593 0.02055 0.02112 0.02158 0.02191 Eigenvalues --- 0.02228 0.02251 0.02303 0.02338 0.02807 Eigenvalues --- 0.03927 0.04568 0.05580 0.05930 0.06122 Eigenvalues --- 0.06532 0.07562 0.07666 0.08120 0.08175 Eigenvalues --- 0.08728 0.08808 0.10009 0.11165 0.11702 Eigenvalues --- 0.11739 0.11937 0.13706 0.15607 0.15944 Eigenvalues --- 0.15995 0.16017 0.16121 0.17502 0.18145 Eigenvalues --- 0.21780 0.22429 0.23471 0.23744 0.24408 Eigenvalues --- 0.24702 0.24925 0.26645 0.28717 0.31817 Eigenvalues --- 0.33763 0.34093 0.34394 0.34432 0.34496 Eigenvalues --- 0.34659 0.34770 0.34858 0.34919 0.34944 Eigenvalues --- 0.35543 0.35720 0.35750 0.36344 0.36667 Eigenvalues --- 0.37227 0.37716 0.39357 0.39803 0.42071 Eigenvalues --- 0.42249 0.44386 0.46822 0.46921 0.48442 Eigenvalues --- 0.48806 0.49578 0.49714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 RFO step: Lambda=-8.48380401D-05. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 19 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.06969 0.73534 0.19497 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01470879 RMS(Int)= 0.00030788 Iteration 2 RMS(Cart)= 0.00032337 RMS(Int)= 0.00000321 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85139 -0.00030 0.00055 -0.00156 -0.00101 2.85038 R2 2.70126 -0.00009 0.00212 -0.00274 -0.00062 2.70063 R3 2.76241 -0.00000 -0.00093 0.00120 0.00028 2.76269 R4 2.09267 0.00002 -0.00069 0.00095 0.00026 2.09293 R5 2.65866 0.00006 -0.00116 0.00183 0.00066 2.65933 R6 2.62619 -0.00012 0.00102 -0.00174 -0.00072 2.62546 R7 2.59162 -0.00017 0.00060 -0.00113 -0.00053 2.59108 R8 2.04322 0.00001 0.00017 -0.00019 -0.00002 2.04320 R9 2.62628 0.00019 -0.00110 0.00183 0.00073 2.62701 R10 2.60140 -0.00005 0.00016 -0.00027 -0.00011 2.60128 R11 2.59581 -0.00009 0.00078 -0.00124 -0.00046 2.59535 R12 2.59614 -0.00006 0.00048 -0.00082 -0.00034 2.59580 R13 2.65296 0.00015 -0.00052 0.00106 0.00053 2.65349 R14 2.04444 -0.00000 0.00002 -0.00005 -0.00002 2.04441 R15 2.04788 0.00004 -0.00032 0.00040 0.00008 2.04796 R16 2.70833 0.00001 -0.00023 0.00036 0.00013 2.70846 R17 2.70392 -0.00004 0.00046 -0.00061 -0.00015 2.70377 R18 2.05833 0.00000 0.00002 0.00001 0.00003 2.05836 R19 2.07151 -0.00000 0.00004 -0.00012 -0.00008 2.07143 R20 2.71238 0.00018 -0.00012 0.00049 0.00037 2.71275 R21 2.88037 -0.00012 -0.00124 0.00146 0.00023 2.88059 R22 2.06683 -0.00002 0.00014 -0.00010 0.00004 2.06687 R23 2.06352 0.00001 0.00002 -0.00012 -0.00010 2.06342 R24 2.75484 -0.00006 0.00032 -0.00066 -0.00034 2.75451 R25 2.06315 -0.00000 -0.00011 0.00015 0.00003 2.06318 R26 2.08691 -0.00003 -0.00019 0.00036 0.00017 2.08708 R27 2.74512 -0.00076 -0.00119 -0.00046 -0.00164 2.74347 R28 2.06124 -0.00007 -0.00046 0.00045 -0.00001 2.06123 R29 2.06228 0.00001 -0.00024 0.00003 -0.00021 2.06207 R30 2.08519 0.00032 0.00076 0.00049 0.00125 2.08644 A1 1.93313 0.00026 -0.00077 0.00252 0.00174 1.93487 A2 1.98844 -0.00015 0.00133 -0.00294 -0.00161 1.98683 A3 1.89559 -0.00008 0.00041 -0.00048 -0.00006 1.89553 A4 1.82359 -0.00022 -0.00020 -0.00054 -0.00072 1.82287 A5 1.88789 0.00006 -0.00205 0.00295 0.00090 1.88879 A6 1.93241 0.00015 0.00105 -0.00116 -0.00010 1.93231 A7 2.08617 -0.00008 -0.00057 -0.00072 -0.00128 2.08488 A8 2.09510 -0.00000 0.00086 0.00015 0.00102 2.09612 A9 2.10179 0.00008 -0.00038 0.00068 0.00031 2.10209 A10 2.04373 -0.00004 0.00043 -0.00059 -0.00016 2.04357 A11 2.10990 0.00004 -0.00041 0.00110 0.00070 2.11060 A12 2.12955 -0.00001 -0.00003 -0.00051 -0.00054 2.12901 A13 2.13283 -0.00000 0.00018 -0.00040 -0.00021 2.13262 A14 2.23959 0.00004 -0.00052 0.00090 0.00038 2.23997 A15 1.91035 -0.00003 0.00034 -0.00049 -0.00015 1.91020 A16 2.12524 0.00004 -0.00046 0.00082 0.00036 2.12559 A17 1.91440 -0.00004 0.00014 -0.00022 -0.00008 1.91432 A18 2.24314 0.00000 0.00035 -0.00061 -0.00026 2.24287 A19 2.03547 -0.00006 0.00035 -0.00060 -0.00025 2.03522 A20 2.12165 0.00002 -0.00013 0.00016 0.00003 2.12168 A21 2.12605 0.00004 -0.00021 0.00043 0.00022 2.12627 A22 2.12730 -0.00002 -0.00012 0.00009 -0.00003 2.12727 A23 2.07984 -0.00007 0.00090 -0.00163 -0.00073 2.07911 A24 2.07604 0.00009 -0.00078 0.00155 0.00077 2.07680 A25 1.83944 0.00003 -0.00014 0.00051 0.00037 1.83981 A26 1.87788 -0.00000 0.00007 -0.00005 0.00002 1.87790 A27 1.90913 -0.00001 -0.00016 0.00013 -0.00003 1.90910 A28 1.90715 -0.00001 0.00017 -0.00023 -0.00006 1.90709 A29 1.91051 0.00001 0.00015 -0.00020 -0.00005 1.91047 A30 1.91010 0.00001 -0.00010 0.00019 0.00010 1.91020 A31 1.94773 -0.00000 -0.00013 0.00014 0.00002 1.94775 A32 1.84063 0.00004 -0.00027 0.00065 0.00038 1.84100 A33 1.90404 0.00014 0.00088 -0.00145 -0.00055 1.90349 A34 1.82772 -0.00009 -0.00081 0.00052 -0.00029 1.82744 A35 1.89993 0.00006 0.00151 -0.00140 0.00010 1.90003 A36 1.90595 0.00006 -0.00043 0.00054 0.00010 1.90605 A37 1.95087 -0.00000 -0.00087 0.00060 -0.00027 1.95059 A38 1.97320 -0.00002 0.00090 -0.00064 0.00026 1.97345 A39 1.90350 0.00000 -0.00025 0.00034 0.00009 1.90359 A40 1.76873 -0.00005 -0.00041 -0.00038 -0.00078 1.76795 A41 1.97472 0.00002 0.00063 -0.00050 0.00012 1.97484 A42 1.93603 -0.00000 -0.00026 0.00092 0.00066 1.93669 A43 1.94022 0.00006 -0.00091 0.00151 0.00060 1.94081 A44 1.95296 -0.00004 -0.00017 -0.00042 -0.00059 1.95237 A45 1.89055 0.00001 0.00100 -0.00104 -0.00004 1.89051 A46 1.81390 0.00015 0.00158 -0.00291 -0.00134 1.81256 A47 1.99881 -0.00037 0.00060 -0.00477 -0.00419 1.99462 A48 2.00290 0.00005 -0.00191 -0.00150 -0.00342 1.99948 A49 1.91934 -0.00070 -0.00148 -0.00030 -0.00178 1.91756 A50 1.91464 -0.00023 -0.00217 0.00037 -0.00180 1.91284 A51 1.96257 0.00042 0.00172 -0.00080 0.00092 1.96349 A52 1.88613 0.00025 0.00172 -0.00103 0.00069 1.88682 A53 1.88992 0.00023 0.00015 0.00135 0.00150 1.89143 A54 1.88939 0.00005 0.00013 0.00041 0.00054 1.88994 D1 1.15301 -0.00013 0.02766 -0.03504 -0.00737 1.14564 D2 -1.97133 -0.00017 0.03271 -0.04299 -0.01028 -1.98160 D3 -0.89673 0.00007 0.02759 -0.03418 -0.00660 -0.90333 D4 2.26211 0.00004 0.03263 -0.04213 -0.00950 2.25261 D5 -3.05930 0.00005 0.02496 -0.03024 -0.00528 -3.06458 D6 0.09955 0.00002 0.03000 -0.03819 -0.00819 0.09136 D7 -2.46467 0.00010 0.00918 -0.01218 -0.00300 -2.46767 D8 -0.31637 -0.00008 0.01023 -0.01466 -0.00443 -0.32080 D9 1.74297 0.00000 0.01039 -0.01488 -0.00450 1.73848 D10 2.75593 0.00020 -0.00641 0.01236 0.00595 2.76188 D11 -1.32863 0.00015 -0.00726 0.00525 -0.00201 -1.33064 D12 0.64395 0.00011 -0.00608 0.01129 0.00521 0.64916 D13 2.84258 0.00006 -0.00693 0.00418 -0.00275 2.83983 D14 -1.38471 0.00010 -0.00406 0.00867 0.00461 -1.38010 D15 0.81393 0.00004 -0.00492 0.00156 -0.00336 0.81057 D16 -3.12825 -0.00001 0.00522 -0.00749 -0.00226 -3.13051 D17 0.01536 -0.00001 0.00726 -0.00932 -0.00206 0.01330 D18 -0.00398 0.00002 0.00017 0.00049 0.00066 -0.00332 D19 3.13963 0.00002 0.00221 -0.00134 0.00086 3.14049 D20 3.12649 0.00002 -0.00575 0.00869 0.00294 3.12943 D21 -0.01120 -0.00001 -0.00595 0.00793 0.00198 -0.00922 D22 0.00231 -0.00002 -0.00066 0.00068 0.00002 0.00233 D23 -3.13538 -0.00004 -0.00086 -0.00008 -0.00094 -3.13633 D24 0.00237 -0.00002 0.00058 -0.00152 -0.00094 0.00143 D25 3.10960 -0.00001 0.00088 -0.00106 -0.00018 3.10942 D26 -3.14126 -0.00001 -0.00148 0.00034 -0.00115 3.14077 D27 -0.03403 -0.00001 -0.00119 0.00080 -0.00039 -0.03442 D28 0.00108 -0.00000 -0.00087 0.00141 0.00054 0.00162 D29 3.11444 0.00001 -0.00008 0.00085 0.00076 3.11520 D30 -3.11192 -0.00001 -0.00110 0.00100 -0.00010 -3.11202 D31 0.00143 -0.00000 -0.00031 0.00044 0.00012 0.00155 D32 3.00676 -0.00000 0.00028 -0.00003 0.00024 3.00700 D33 -0.16567 0.00000 0.00055 0.00038 0.00092 -0.16475 D34 -0.00281 0.00001 0.00036 -0.00020 0.00016 -0.00264 D35 3.13449 0.00001 0.00087 -0.00065 0.00022 3.13471 D36 -3.11042 0.00000 -0.00058 0.00047 -0.00011 -3.11052 D37 0.02688 0.00000 -0.00007 0.00002 -0.00005 0.02683 D38 0.16313 -0.00001 -0.00001 -0.00112 -0.00113 0.16200 D39 -3.00915 0.00000 0.00083 -0.00171 -0.00088 -3.01003 D40 0.00112 -0.00000 0.00039 -0.00082 -0.00043 0.00069 D41 3.13882 0.00002 0.00059 -0.00007 0.00052 3.13934 D42 -3.13616 -0.00000 -0.00012 -0.00037 -0.00049 -3.13665 D43 0.00154 0.00002 0.00008 0.00039 0.00047 0.00201 D44 -0.26367 0.00000 0.00037 0.00133 0.00169 -0.26198 D45 -2.33759 -0.00000 0.00023 0.00152 0.00175 -2.33583 D46 1.80866 0.00001 0.00038 0.00141 0.00179 1.81045 D47 0.26461 -0.00000 -0.00056 -0.00107 -0.00163 0.26299 D48 2.33765 -0.00001 -0.00062 -0.00105 -0.00168 2.33597 D49 -1.80581 0.00000 -0.00075 -0.00088 -0.00162 -1.80744 D50 -0.11776 0.00006 -0.01020 0.01224 0.00205 -0.11571 D51 1.97095 0.00004 -0.01090 0.01252 0.00162 1.97258 D52 -2.23574 0.00011 -0.01057 0.01242 0.00185 -2.23389 D53 0.50241 -0.00002 0.00597 -0.00475 0.00122 0.50363 D54 2.58097 0.00002 0.00494 -0.00342 0.00152 2.58248 D55 -1.57350 0.00005 0.00651 -0.00446 0.00205 -1.57146 D56 -1.55183 -0.00004 0.00509 -0.00369 0.00141 -1.55042 D57 0.52672 0.00001 0.00406 -0.00236 0.00170 0.52843 D58 2.65544 0.00003 0.00563 -0.00340 0.00223 2.65767 D59 2.57548 -0.00002 0.00542 -0.00411 0.00130 2.57679 D60 -1.62914 0.00002 0.00438 -0.00279 0.00160 -1.62755 D61 0.49957 0.00005 0.00595 -0.00382 0.00213 0.50170 D62 -0.69750 -0.00014 -0.00070 -0.00304 -0.00374 -0.70124 D63 -2.89354 0.00018 -0.00144 0.00617 0.00473 -2.88880 D64 -2.80059 -0.00017 -0.00078 -0.00293 -0.00371 -2.80430 D65 1.28656 0.00015 -0.00152 0.00628 0.00476 1.29132 D66 1.36623 -0.00019 -0.00131 -0.00237 -0.00368 1.36256 D67 -0.82981 0.00013 -0.00204 0.00684 0.00480 -0.82501 D68 0.97637 0.00036 0.02820 0.02506 0.05325 1.02962 D69 3.04851 0.00011 0.02809 0.02384 0.05192 3.10042 D70 -1.13113 0.00028 0.02788 0.02409 0.05197 -1.07916 D71 3.07279 0.00032 0.02933 0.01611 0.04544 3.11823 D72 -1.13825 0.00006 0.02922 0.01488 0.04410 -1.09415 D73 0.96530 0.00024 0.02901 0.01513 0.04415 1.00945 Item Value Threshold Converged? Maximum Force 0.000762 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.080515 0.001800 NO RMS Displacement 0.014712 0.001200 NO Predicted change in Energy=-4.295101D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.261096 -0.180568 -0.117956 2 6 0 -0.145342 -0.212351 1.385615 3 6 0 0.931619 0.443168 2.010768 4 6 0 0.996819 0.372036 3.378511 5 6 0 0.050299 -0.314531 4.130341 6 6 0 -1.007199 -0.964787 3.542895 7 6 0 -1.086728 -0.898727 2.142540 8 1 0 -1.904765 -1.400106 1.638641 9 1 0 -1.738262 -1.503304 4.131078 10 8 0 0.380837 -0.248748 5.461995 11 6 0 1.456485 0.695132 5.541318 12 8 0 1.957789 0.892009 4.215783 13 1 0 2.246990 0.290213 6.171859 14 1 0 1.075527 1.645674 5.932335 15 1 0 1.669266 0.978754 1.429344 16 8 0 0.821919 -0.886825 -0.726764 17 6 0 1.238497 -0.180844 -1.905234 18 6 0 0.212568 0.934307 -2.071167 19 7 0 -0.186160 1.163574 -0.688014 20 6 0 -1.398360 1.946965 -0.531357 21 1 0 -1.638021 2.051337 0.527614 22 1 0 -1.244903 2.945276 -0.944329 23 1 0 -2.265077 1.490744 -1.040960 24 1 0 0.630457 1.839185 -2.516773 25 1 0 -0.636319 0.600800 -2.694017 26 1 0 2.245076 0.215068 -1.743005 27 1 0 1.259076 -0.872489 -2.749913 28 1 0 -1.206591 -0.677841 -0.410167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508356 0.000000 3 C 2.518547 1.407255 0.000000 4 C 3.756727 2.370162 1.371142 0.000000 5 C 4.261800 2.753586 2.417318 1.390153 0.000000 6 C 3.817525 2.441887 2.844076 2.414583 1.373400 7 C 2.511426 1.389336 2.427297 2.735623 2.363360 8 H 2.697139 2.137839 3.403119 3.819270 3.348032 9 H 4.688917 3.426590 3.925906 3.400577 2.147587 10 O 5.617169 4.110360 3.562735 2.259583 1.373640 11 C 5.978655 4.545243 3.578233 2.234596 2.233301 12 O 4.985495 3.694945 2.473171 1.376539 2.258663 13 H 6.787776 5.374378 4.366723 3.061440 3.059242 14 H 6.459701 5.061169 4.104317 2.854885 2.853188 15 H 2.732117 2.171047 1.081216 2.149312 3.404266 16 O 1.429114 2.419226 3.045488 4.297511 4.951201 17 C 2.333054 3.570111 3.977264 5.318086 6.152873 18 C 2.298334 3.659545 4.173781 5.534455 6.328083 19 N 1.461950 2.488930 3.008627 4.308433 5.045518 20 C 2.447584 3.147616 3.761995 4.848128 5.380001 21 H 2.700755 2.844035 3.374760 4.229662 4.628974 22 H 3.379596 4.075326 4.441891 5.507615 6.168968 23 H 2.767879 3.644458 4.541951 5.605639 5.946624 24 H 3.260152 4.476527 4.747440 6.086141 7.011362 25 H 2.717980 4.188755 4.961681 6.292461 6.919619 26 H 3.013007 3.960436 3.983466 5.273775 6.292354 27 H 3.117191 4.417100 4.949976 6.259010 7.007878 28 H 1.107533 2.137234 3.418996 4.506810 4.725250 6 7 8 9 10 6 C 0.000000 7 C 1.404166 0.000000 8 H 2.149723 1.083734 0.000000 9 H 1.081856 2.178140 2.500123 0.000000 10 O 2.474329 3.687140 4.600830 2.799255 0.000000 11 C 3.580330 4.534315 5.560477 4.126536 1.433255 12 O 3.562531 4.095627 5.178299 4.405167 2.311093 13 H 4.367634 5.363083 6.375289 4.823248 2.068069 14 H 4.106298 5.050928 6.049357 4.591078 2.071871 15 H 3.925292 3.410144 4.298427 5.007117 4.407844 16 O 4.645615 3.446154 3.646012 5.525686 6.237182 17 C 5.944731 4.722976 4.891395 6.859086 7.417295 18 C 6.050792 4.775302 4.867778 6.943741 7.627350 19 N 4.806726 3.616095 3.865150 5.722317 6.335515 20 C 5.023031 3.917244 4.020973 5.810180 6.626234 21 H 4.311248 3.408047 3.635655 5.062655 5.806402 22 H 5.956532 4.932559 5.097989 6.767055 7.340696 23 H 5.350104 4.151234 3.958169 5.999320 7.232919 24 H 6.874864 5.670457 5.847035 7.808776 8.251213 25 H 6.441093 5.083672 4.938067 7.226579 8.262982 26 H 6.317443 5.238217 5.591556 7.302372 7.456711 27 H 6.689093 5.425826 5.435778 7.531933 8.282258 28 H 3.968475 2.565048 2.281826 4.646178 6.098061 11 12 13 14 15 11 C 0.000000 12 O 1.430772 0.000000 13 H 1.089238 2.066889 0.000000 14 H 1.096154 2.071943 1.807477 0.000000 15 H 4.127232 2.802679 4.826935 4.590668 0.000000 16 O 6.495700 5.374311 7.141936 7.128918 2.974422 17 C 7.501066 6.255817 8.153427 8.049237 3.556633 18 C 7.717154 6.524824 8.514764 8.081262 3.791770 19 N 6.459280 5.358870 7.330814 6.756722 2.821341 20 C 6.826024 5.908638 7.808105 6.927496 3.767242 21 H 6.045865 5.279818 7.074770 6.061263 3.591893 22 H 7.377280 6.410920 8.359594 7.373050 4.241924 23 H 7.603250 6.769374 8.592134 7.733724 4.673712 24 H 8.180709 6.927212 8.972448 8.463035 4.170288 25 H 8.497615 7.386442 9.328112 8.856417 4.739270 26 H 7.342594 6.003993 7.915221 7.894639 3.313393 27 H 8.440434 7.219597 9.051291 9.041917 4.589286 28 H 6.663123 5.820408 7.495827 7.129805 3.794557 16 17 18 19 20 16 O 0.000000 17 C 1.435527 0.000000 18 C 2.344194 1.524345 0.000000 19 N 2.285139 2.306238 1.457621 0.000000 20 C 3.605300 3.656245 2.447771 1.451783 0.000000 21 H 4.032066 4.379011 3.380251 2.091357 1.090756 22 H 4.359367 4.106488 2.727267 2.088324 1.091201 23 H 3.909103 3.976959 2.740378 2.133895 1.104097 24 H 3.266790 2.196409 1.091787 2.113687 2.840703 25 H 2.865234 2.179009 1.104436 2.131527 2.658941 26 H 2.066952 1.093739 2.180845 2.814885 4.212147 27 H 2.069890 1.091916 2.195538 3.238161 4.464671 28 H 2.063676 2.908726 2.715135 2.123509 2.634591 21 22 23 24 25 21 H 0.000000 22 H 1.766433 0.000000 23 H 1.779856 1.779257 0.000000 24 H 3.802537 2.685702 3.268570 0.000000 25 H 3.672379 2.988035 2.485447 1.780375 0.000000 26 H 4.858604 4.502430 4.739377 2.417326 3.058701 27 H 5.261569 4.909723 4.574390 2.793330 2.401297 28 H 2.917872 3.662482 2.494203 3.761377 2.678824 26 27 28 26 H 0.000000 27 H 1.780124 0.000000 28 H 3.806278 3.404676 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 1.768886 0.471467 -0.372098 2 6 0 0.262761 0.500052 -0.295228 3 6 0 -0.435838 -0.676580 0.033192 4 6 0 -1.804098 -0.598897 0.076355 5 6 0 -2.487658 0.581601 -0.191403 6 6 0 -1.828289 1.741381 -0.517551 7 6 0 -0.426410 1.676093 -0.563979 8 1 0 0.132823 2.568537 -0.819484 9 1 0 -2.364198 2.656523 -0.731390 10 8 0 -3.841027 0.361512 -0.108710 11 6 0 -3.979999 -0.955569 0.439199 12 8 0 -2.708699 -1.603694 0.335082 13 1 0 -4.718735 -1.510845 -0.137323 14 1 0 -4.265707 -0.879934 1.494758 15 1 0 0.092450 -1.596367 0.242790 16 8 0 2.207878 -0.363223 -1.445850 17 6 0 3.374736 -1.088204 -1.029220 18 6 0 3.723489 -0.508121 0.336613 19 7 0 2.410418 -0.092870 0.814182 20 6 0 2.439087 0.799487 1.958975 21 1 0 1.422003 1.079364 2.236391 22 1 0 2.894353 0.289331 2.809383 23 1 0 3.012229 1.722210 1.761185 24 1 0 4.175842 -1.238500 1.010351 25 1 0 4.414679 0.347595 0.237697 26 1 0 3.126779 -2.151636 -0.966797 27 1 0 4.166738 -0.949361 -1.767959 28 1 0 2.132597 1.500163 -0.562173 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4581338 0.3260379 0.3135089 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 1007.4725488294 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= 1.87D-06 NBF= 483 NBsUse= 481 1.00D-06 EigRej= 7.35D-07 NBFU= 481 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385382/Gau-570433.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999975 0.007029 0.000138 -0.000089 Ang= 0.81 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) = -707.584311817 A.U. after 10 cycles NFock= 10 Conv=0.44D-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 -0.000144739 -0.000369166 0.000099722 2 6 0.000164583 0.000108026 -0.000043991 3 6 -0.000006020 -0.000003268 0.000070038 4 6 -0.000042112 -0.000011446 0.000004316 5 6 0.000029533 -0.000017097 0.000021299 6 6 -0.000026162 0.000005445 0.000001814 7 6 -0.000055981 -0.000028056 -0.000048974 8 1 -0.000031513 0.000006058 0.000018239 9 1 0.000001253 -0.000009733 -0.000009316 10 8 0.000036433 0.000019686 0.000033686 11 6 0.000014619 -0.000000061 -0.000042347 12 8 -0.000057945 -0.000018633 -0.000009085 13 1 -0.000009772 -0.000004347 0.000013642 14 1 -0.000003835 0.000004507 0.000013550 15 1 -0.000016004 -0.000024729 -0.000048852 16 8 0.000122478 0.000159724 0.000151623 17 6 -0.000016634 -0.000009728 -0.000152601 18 6 0.000257408 -0.000096042 -0.000313646 19 7 -0.000197815 0.000322672 0.000121713 20 6 -0.000240576 -0.000058394 0.000100277 21 1 0.000132623 0.000002595 0.000015624 22 1 0.000038798 -0.000006829 -0.000042592 23 1 -0.000038620 0.000109452 0.000077051 24 1 -0.000028962 -0.000021777 0.000048648 25 1 0.000135332 -0.000113746 0.000060309 26 1 -0.000028955 -0.000033652 -0.000014275 27 1 -0.000030899 0.000017874 -0.000067854 28 1 0.000043487 0.000070665 -0.000058017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369166 RMS 0.000099119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000390841 RMS 0.000069334 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 10 11 12 13 14 DE= -4.79D-05 DEPred=-4.30D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 2.0329D+00 3.6735D-01 Trust test= 1.11D+00 RLast= 1.22D-01 DXMaxT set to 1.21D+00 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00142 0.00410 0.00658 0.00968 0.01485 Eigenvalues --- 0.01591 0.02055 0.02109 0.02156 0.02191 Eigenvalues --- 0.02227 0.02251 0.02298 0.02337 0.02851 Eigenvalues --- 0.03922 0.04587 0.05581 0.05925 0.06134 Eigenvalues --- 0.06520 0.07561 0.07666 0.08033 0.08174 Eigenvalues --- 0.08770 0.08861 0.10010 0.11173 0.11702 Eigenvalues --- 0.11724 0.11941 0.13614 0.15753 0.15888 Eigenvalues --- 0.15989 0.16012 0.16070 0.17511 0.17718 Eigenvalues --- 0.22047 0.22395 0.23392 0.23747 0.24082 Eigenvalues --- 0.24719 0.24901 0.26777 0.28283 0.31890 Eigenvalues --- 0.33818 0.34094 0.34404 0.34425 0.34495 Eigenvalues --- 0.34649 0.34745 0.34860 0.34870 0.34919 Eigenvalues --- 0.35542 0.35719 0.35750 0.35930 0.36803 Eigenvalues --- 0.37195 0.37700 0.39360 0.39824 0.42104 Eigenvalues --- 0.42456 0.44843 0.46898 0.46983 0.48678 Eigenvalues --- 0.48808 0.49618 0.50434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.10483861D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.81710 -0.71993 -0.12476 -0.02585 -0.10177 RFO-DIIS coefs: 0.12023 0.06059 -0.09522 0.06961 Iteration 1 RMS(Cart)= 0.00958001 RMS(Int)= 0.00003397 Iteration 2 RMS(Cart)= 0.00004869 RMS(Int)= 0.00001215 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85038 -0.00003 -0.00056 0.00036 -0.00019 2.85019 R2 2.70063 0.00005 -0.00131 0.00041 -0.00092 2.69972 R3 2.76269 0.00019 0.00058 0.00054 0.00110 2.76379 R4 2.09293 -0.00005 0.00058 -0.00048 0.00010 2.09303 R5 2.65933 -0.00007 0.00127 -0.00096 0.00032 2.65965 R6 2.62546 0.00007 -0.00106 0.00086 -0.00019 2.62527 R7 2.59108 0.00001 -0.00057 0.00035 -0.00022 2.59086 R8 2.04320 0.00000 -0.00019 0.00013 -0.00006 2.04314 R9 2.62701 -0.00000 0.00109 -0.00065 0.00043 2.62744 R10 2.60128 -0.00004 -0.00018 -0.00000 -0.00019 2.60110 R11 2.59535 0.00003 -0.00074 0.00046 -0.00028 2.59507 R12 2.59580 0.00003 -0.00042 0.00030 -0.00012 2.59569 R13 2.65349 0.00002 0.00070 -0.00043 0.00026 2.65375 R14 2.04441 -0.00000 -0.00005 0.00004 -0.00001 2.04440 R15 2.04796 0.00001 0.00027 -0.00016 0.00011 2.04807 R16 2.70846 -0.00002 0.00013 -0.00010 0.00003 2.70849 R17 2.70377 -0.00002 -0.00033 0.00006 -0.00028 2.70349 R18 2.05836 0.00000 -0.00002 0.00002 0.00001 2.05837 R19 2.07143 0.00001 -0.00005 0.00007 0.00002 2.07145 R20 2.71275 0.00007 0.00044 -0.00000 0.00045 2.71320 R21 2.88059 -0.00011 0.00050 -0.00023 0.00029 2.88088 R22 2.06687 -0.00004 -0.00011 -0.00013 -0.00023 2.06663 R23 2.06342 0.00004 -0.00002 0.00017 0.00015 2.06357 R24 2.75451 0.00039 -0.00010 0.00109 0.00098 2.75549 R25 2.06318 -0.00005 0.00018 -0.00034 -0.00016 2.06301 R26 2.08708 -0.00010 0.00002 -0.00025 -0.00023 2.08685 R27 2.74347 0.00013 0.00017 0.00040 0.00057 2.74404 R28 2.06123 -0.00001 0.00021 -0.00015 0.00006 2.06129 R29 2.06207 0.00002 0.00023 -0.00011 0.00012 2.06219 R30 2.08644 -0.00005 0.00002 -0.00050 -0.00048 2.08596 A1 1.93487 0.00000 0.00158 -0.00129 0.00030 1.93517 A2 1.98683 0.00002 -0.00093 0.00138 0.00047 1.98730 A3 1.89553 -0.00000 -0.00021 0.00036 0.00015 1.89568 A4 1.82287 -0.00000 -0.00095 0.00029 -0.00068 1.82219 A5 1.88879 0.00003 0.00048 0.00070 0.00118 1.88998 A6 1.93231 -0.00004 0.00010 -0.00150 -0.00140 1.93091 A7 2.08488 0.00013 -0.00012 0.00102 0.00086 2.08575 A8 2.09612 -0.00013 -0.00000 -0.00087 -0.00091 2.09521 A9 2.10209 0.00000 0.00024 -0.00015 0.00007 2.10216 A10 2.04357 -0.00001 -0.00026 0.00004 -0.00021 2.04337 A11 2.11060 -0.00005 0.00057 -0.00092 -0.00035 2.11025 A12 2.12901 0.00006 -0.00030 0.00087 0.00056 2.12957 A13 2.13262 0.00004 -0.00025 0.00038 0.00014 2.13276 A14 2.23997 -0.00003 0.00070 -0.00064 0.00006 2.24003 A15 1.91020 -0.00001 -0.00045 0.00024 -0.00021 1.90999 A16 2.12559 -0.00003 0.00042 -0.00040 0.00002 2.12561 A17 1.91432 -0.00000 -0.00005 -0.00001 -0.00005 1.91427 A18 2.24287 0.00003 -0.00039 0.00041 0.00003 2.24291 A19 2.03522 -0.00000 -0.00028 0.00016 -0.00012 2.03510 A20 2.12168 0.00001 -0.00001 0.00013 0.00013 2.12181 A21 2.12627 -0.00001 0.00027 -0.00029 -0.00001 2.12627 A22 2.12727 -0.00000 0.00011 -0.00003 0.00010 2.12737 A23 2.07911 0.00003 -0.00129 0.00123 -0.00006 2.07904 A24 2.07680 -0.00003 0.00116 -0.00120 -0.00004 2.07677 A25 1.83981 -0.00001 0.00018 -0.00012 0.00005 1.83986 A26 1.87790 -0.00001 -0.00010 0.00003 -0.00007 1.87783 A27 1.90910 -0.00001 -0.00003 -0.00002 -0.00005 1.90905 A28 1.90709 -0.00000 -0.00012 0.00004 -0.00008 1.90701 A29 1.91047 0.00002 -0.00001 0.00009 0.00008 1.91055 A30 1.91020 0.00001 0.00015 0.00000 0.00015 1.91035 A31 1.94775 -0.00001 0.00011 -0.00014 -0.00003 1.94772 A32 1.84100 0.00003 0.00040 -0.00016 0.00025 1.84125 A33 1.90349 0.00011 -0.00033 -0.00008 -0.00040 1.90310 A34 1.82744 -0.00006 -0.00009 0.00042 0.00036 1.82780 A35 1.90003 0.00001 -0.00015 -0.00077 -0.00093 1.89911 A36 1.90605 0.00006 0.00043 0.00039 0.00080 1.90686 A37 1.95059 0.00003 0.00014 0.00024 0.00036 1.95096 A38 1.97345 -0.00004 -0.00053 -0.00021 -0.00074 1.97271 A39 1.90359 0.00000 0.00021 -0.00008 0.00014 1.90373 A40 1.76795 0.00012 -0.00005 0.00057 0.00055 1.76850 A41 1.97484 -0.00000 -0.00057 0.00095 0.00037 1.97521 A42 1.93669 -0.00013 -0.00043 -0.00064 -0.00106 1.93562 A43 1.94081 -0.00006 0.00181 -0.00155 0.00025 1.94107 A44 1.95237 0.00001 -0.00001 -0.00033 -0.00033 1.95204 A45 1.89051 0.00006 -0.00070 0.00092 0.00022 1.89072 A46 1.81256 -0.00017 -0.00151 -0.00036 -0.00183 1.81073 A47 1.99462 -0.00005 -0.00137 0.00129 -0.00008 1.99454 A48 1.99948 0.00029 0.00085 0.00058 0.00149 2.00097 A49 1.91756 -0.00019 -0.00086 0.00025 -0.00060 1.91696 A50 1.91284 -0.00010 0.00065 -0.00054 0.00011 1.91295 A51 1.96349 0.00026 0.00081 -0.00030 0.00052 1.96401 A52 1.88682 0.00006 -0.00125 0.00063 -0.00063 1.88619 A53 1.89143 0.00001 0.00053 -0.00011 0.00043 1.89186 A54 1.88994 -0.00004 -0.00000 0.00012 0.00013 1.89006 D1 1.14564 -0.00002 -0.01533 0.00042 -0.01492 1.13072 D2 -1.98160 -0.00003 -0.01790 0.00088 -0.01702 -1.99863 D3 -0.90333 -0.00003 -0.01462 0.00003 -0.01458 -0.91791 D4 2.25261 -0.00004 -0.01718 0.00049 -0.01668 2.23593 D5 -3.06458 0.00001 -0.01394 0.00074 -0.01320 -3.07778 D6 0.09136 0.00001 -0.01650 0.00119 -0.01530 0.07606 D7 -2.46767 -0.00008 -0.00825 -0.00224 -0.01049 -2.47816 D8 -0.32080 -0.00006 -0.00908 -0.00111 -0.01017 -0.33097 D9 1.73848 -0.00010 -0.00922 -0.00236 -0.01158 1.72690 D10 2.76188 -0.00005 0.00746 -0.00093 0.00654 2.76842 D11 -1.33064 0.00017 0.00670 0.00035 0.00704 -1.32360 D12 0.64916 -0.00006 0.00667 -0.00032 0.00636 0.65551 D13 2.83983 0.00015 0.00592 0.00095 0.00685 2.84668 D14 -1.38010 -0.00007 0.00658 -0.00058 0.00601 -1.37409 D15 0.81057 0.00015 0.00583 0.00069 0.00651 0.81708 D16 -3.13051 -0.00000 -0.00278 0.00055 -0.00224 -3.13275 D17 0.01330 -0.00001 -0.00315 -0.00034 -0.00350 0.00980 D18 -0.00332 0.00000 -0.00023 0.00009 -0.00014 -0.00346 D19 3.14049 -0.00000 -0.00059 -0.00081 -0.00140 3.13909 D20 3.12943 -0.00000 0.00350 -0.00131 0.00220 3.13163 D21 -0.00922 -0.00001 0.00230 -0.00019 0.00210 -0.00712 D22 0.00233 -0.00001 0.00093 -0.00085 0.00008 0.00241 D23 -3.13633 -0.00001 -0.00027 0.00026 -0.00002 -3.13635 D24 0.00143 0.00000 -0.00072 0.00092 0.00020 0.00162 D25 3.10942 0.00000 -0.00019 -0.00007 -0.00026 3.10916 D26 3.14077 0.00001 -0.00035 0.00182 0.00147 -3.14094 D27 -0.03442 0.00001 0.00019 0.00083 0.00101 -0.03341 D28 0.00162 -0.00001 0.00101 -0.00121 -0.00019 0.00143 D29 3.11520 -0.00000 0.00085 -0.00110 -0.00025 3.11495 D30 -3.11202 -0.00001 0.00055 -0.00037 0.00018 -3.11184 D31 0.00155 -0.00000 0.00039 -0.00026 0.00012 0.00168 D32 3.00700 0.00000 -0.00082 0.00104 0.00023 3.00723 D33 -0.16475 -0.00000 -0.00034 0.00016 -0.00018 -0.16492 D34 -0.00264 0.00001 -0.00029 0.00042 0.00012 -0.00252 D35 3.13471 0.00000 -0.00019 -0.00011 -0.00031 3.13441 D36 -3.11052 -0.00000 -0.00010 0.00030 0.00019 -3.11033 D37 0.02683 -0.00000 -0.00000 -0.00023 -0.00023 0.02660 D38 0.16200 -0.00000 -0.00030 0.00026 -0.00004 0.16195 D39 -3.01003 0.00001 -0.00047 0.00036 -0.00011 -3.01014 D40 0.00069 0.00000 -0.00066 0.00059 -0.00006 0.00062 D41 3.13934 0.00001 0.00058 -0.00052 0.00004 3.13938 D42 -3.13665 0.00001 -0.00076 0.00112 0.00036 -3.13629 D43 0.00201 0.00001 0.00047 0.00000 0.00046 0.00247 D44 -0.26198 0.00000 0.00010 -0.00015 -0.00006 -0.26203 D45 -2.33583 -0.00001 0.00019 -0.00027 -0.00009 -2.33592 D46 1.81045 0.00001 0.00015 -0.00011 0.00004 1.81049 D47 0.26299 0.00000 0.00016 -0.00000 0.00016 0.26315 D48 2.33597 -0.00001 0.00006 0.00004 0.00010 2.33607 D49 -1.80744 0.00000 0.00028 -0.00007 0.00021 -1.80723 D50 -0.11571 0.00002 0.00778 0.00168 0.00947 -0.10625 D51 1.97258 0.00002 0.00781 0.00181 0.00963 1.98220 D52 -2.23389 0.00007 0.00823 0.00149 0.00972 -2.22417 D53 0.50363 -0.00000 -0.00332 -0.00165 -0.00498 0.49865 D54 2.58248 -0.00000 -0.00148 -0.00270 -0.00418 2.57830 D55 -1.57146 -0.00002 -0.00314 -0.00129 -0.00443 -1.57589 D56 -1.55042 0.00001 -0.00316 -0.00111 -0.00427 -1.55470 D57 0.52843 0.00001 -0.00131 -0.00216 -0.00348 0.52495 D58 2.65767 -0.00002 -0.00297 -0.00075 -0.00372 2.65395 D59 2.57679 0.00001 -0.00314 -0.00104 -0.00418 2.57261 D60 -1.62755 0.00001 -0.00130 -0.00209 -0.00338 -1.63093 D61 0.50170 -0.00001 -0.00296 -0.00068 -0.00363 0.49807 D62 -0.70124 0.00001 -0.00182 0.00128 -0.00053 -0.70177 D63 -2.88880 0.00001 0.00044 -0.00044 -0.00002 -2.88882 D64 -2.80430 -0.00003 -0.00196 0.00056 -0.00139 -2.80569 D65 1.29132 -0.00003 0.00031 -0.00116 -0.00087 1.29044 D66 1.36256 -0.00007 -0.00232 0.00070 -0.00161 1.36095 D67 -0.82501 -0.00007 -0.00006 -0.00102 -0.00109 -0.82610 D68 1.02962 0.00011 -0.00631 -0.00037 -0.00667 1.02294 D69 3.10042 0.00000 -0.00798 0.00022 -0.00773 3.09269 D70 -1.07916 0.00005 -0.00696 -0.00021 -0.00715 -1.08631 D71 3.11823 0.00007 -0.00861 0.00060 -0.00804 3.11019 D72 -1.09415 -0.00003 -0.01028 0.00119 -0.00910 -1.10325 D73 1.00945 0.00002 -0.00926 0.00076 -0.00852 1.00093 Item Value Threshold Converged? Maximum Force 0.000391 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.033872 0.001800 NO RMS Displacement 0.009572 0.001200 NO Predicted change in Energy=-2.495070D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.251930 -0.181445 -0.118425 2 6 0 -0.138876 -0.212229 1.385271 3 6 0 0.940947 0.436818 2.012620 4 6 0 1.000707 0.368353 3.380630 5 6 0 0.046448 -0.309643 4.130878 6 6 0 -1.013722 -0.953326 3.541363 7 6 0 -1.087829 -0.889847 2.140451 8 1 0 -1.907873 -1.386282 1.634797 9 1 0 -1.750627 -1.485380 4.128122 10 8 0 0.373040 -0.243356 5.463417 11 6 0 1.455443 0.692662 5.544312 12 8 0 1.962572 0.882741 4.220159 13 1 0 2.240719 0.283235 6.178471 14 1 0 1.080204 1.646837 5.932029 15 1 0 1.684982 0.964388 1.432068 16 8 0 0.837682 -0.878197 -0.725269 17 6 0 1.240772 -0.175670 -1.910764 18 6 0 0.207703 0.933475 -2.074043 19 7 0 -0.186830 1.163511 -0.689267 20 6 0 -1.402823 1.940440 -0.527130 21 1 0 -1.641383 2.037573 0.532811 22 1 0 -1.254275 2.942128 -0.933843 23 1 0 -2.267910 1.483670 -1.038457 24 1 0 0.617897 1.839760 -2.523706 25 1 0 -0.641702 0.592896 -2.692127 26 1 0 2.246494 0.225789 -1.757966 27 1 0 1.258066 -0.870664 -2.752867 28 1 0 -1.193495 -0.685116 -0.412557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508253 0.000000 3 C 2.519237 1.407426 0.000000 4 C 3.756962 2.370060 1.371025 0.000000 5 C 4.261694 2.753578 2.417509 1.390382 0.000000 6 C 3.817090 2.441990 2.844343 2.414663 1.373250 7 C 2.510594 1.389235 2.427408 2.735524 2.363264 8 H 2.695842 2.137759 3.403266 3.819230 3.347976 9 H 4.688230 3.426644 3.926164 3.400722 2.147520 10 O 5.617061 4.110268 3.562745 2.259680 1.373578 11 C 5.978777 4.545141 3.578130 2.234610 2.233311 12 O 4.985962 3.694812 2.473013 1.376440 2.258602 13 H 6.788234 5.374265 4.366613 3.061501 3.059243 14 H 6.459503 5.061155 4.104303 2.854903 2.853175 15 H 2.732872 2.170962 1.081184 2.149508 3.404633 16 O 1.428628 2.418999 3.039073 4.294051 4.952925 17 C 2.332525 3.573318 3.982207 5.324701 6.160015 18 C 2.297554 3.660548 4.181523 5.540910 6.330276 19 N 1.462534 2.489712 3.016647 4.313535 5.045631 20 C 2.448262 3.144650 3.768882 4.849640 5.372178 21 H 2.697912 2.836517 3.379450 4.228122 4.615656 22 H 3.380282 4.070918 4.447160 5.506718 6.157702 23 H 2.771866 3.644628 4.549916 5.608576 5.940896 24 H 3.259946 4.479226 4.759293 6.096948 7.016408 25 H 2.715782 4.186434 4.966265 6.294943 6.916757 26 H 3.015968 3.970112 3.995786 5.289375 6.309150 27 H 3.113744 4.416918 4.951761 6.262682 7.012040 28 H 1.107585 2.137295 3.419951 4.506949 4.724536 6 7 8 9 10 6 C 0.000000 7 C 1.404306 0.000000 8 H 2.149873 1.083793 0.000000 9 H 1.081849 2.178256 2.500244 0.000000 10 O 2.474158 3.687030 4.600780 2.799214 0.000000 11 C 3.580203 4.534185 5.560415 4.126541 1.433272 12 O 3.562335 4.095387 5.178118 4.405033 2.310930 13 H 4.367472 5.362924 6.375192 4.823149 2.068049 14 H 4.106172 5.050860 6.049348 4.591129 2.071836 15 H 3.925527 3.410055 4.298297 5.007343 4.408130 16 O 4.651611 3.452547 3.655972 5.533843 6.238489 17 C 5.950897 4.727025 4.893929 6.865271 7.425367 18 C 6.048528 4.771255 4.859262 6.939220 7.630569 19 N 4.802393 3.610455 3.855477 5.715708 6.336264 20 C 5.007786 3.902017 3.999510 5.790387 6.618860 21 H 4.288452 3.385369 3.606685 5.034819 5.794085 22 H 5.938005 4.915590 5.075454 6.743344 7.329420 23 H 5.337292 4.139038 3.938595 5.981336 7.227143 24 H 6.873760 5.666976 5.837808 7.804696 8.257934 25 H 6.433164 5.074581 4.923677 7.215590 8.260867 26 H 6.332631 5.249763 5.600748 7.317863 7.475179 27 H 6.692174 5.426615 5.435129 7.535126 8.287588 28 H 3.967082 2.563383 2.278953 4.644199 6.097233 11 12 13 14 15 11 C 0.000000 12 O 1.430626 0.000000 13 H 1.089241 2.066823 0.000000 14 H 1.096165 2.071934 1.807467 0.000000 15 H 4.127599 2.803065 4.827127 4.591420 0.000000 16 O 6.492833 5.368756 7.139962 7.124200 2.960936 17 C 7.508545 6.263341 8.163713 8.053366 3.559716 18 C 7.723613 6.534457 8.524081 8.085007 3.804751 19 N 6.463456 5.366677 7.337145 6.758737 2.836087 20 C 6.825617 5.914505 7.809405 6.926208 3.784928 21 H 6.042704 5.283812 7.072616 6.058982 3.609030 22 H 7.373545 6.415054 8.358810 7.366666 4.260074 23 H 7.604071 6.775776 8.593767 7.734608 4.690256 24 H 8.192084 6.942893 8.988004 8.470561 4.189642 25 H 8.499818 7.392290 9.332296 8.857303 4.749785 26 H 7.359824 6.020813 7.936647 7.906683 3.322220 27 H 8.445480 7.224532 9.059023 9.044162 4.589483 28 H 6.663290 5.820739 7.494877 7.131723 3.795937 16 17 18 19 20 16 O 0.000000 17 C 1.435766 0.000000 18 C 2.344829 1.524498 0.000000 19 N 2.284621 2.307272 1.458142 0.000000 20 C 3.606083 3.657999 2.449635 1.452084 0.000000 21 H 4.028678 4.379077 3.381396 2.091216 1.090789 22 H 4.360582 4.110997 2.733519 2.088717 1.091266 23 H 3.914231 3.978087 2.739309 2.134322 1.103843 24 H 3.266493 2.196732 1.091700 2.114253 2.842492 25 H 2.867268 2.178286 1.104315 2.131657 2.661276 26 H 2.066399 1.093616 2.181145 2.818245 4.215744 27 H 2.070733 1.091995 2.195218 3.237906 4.465035 28 H 2.064158 2.903414 2.709932 2.123056 2.636378 21 22 23 24 25 21 H 0.000000 22 H 1.766110 0.000000 23 H 1.779951 1.779185 0.000000 24 H 3.806018 2.692194 3.265064 0.000000 25 H 3.672421 2.997616 2.484483 1.780344 0.000000 26 H 4.862696 4.507002 4.741287 2.417352 3.057630 27 H 5.259309 4.915088 4.573248 2.794410 2.398919 28 H 2.916739 3.665015 2.499950 3.756740 2.670998 26 27 28 26 H 0.000000 27 H 1.780177 0.000000 28 H 3.804393 3.394353 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 1.768643 0.456242 -0.386471 2 6 0 0.262706 0.488125 -0.309231 3 6 0 -0.438343 -0.681201 0.040132 4 6 0 -1.806159 -0.598877 0.084986 5 6 0 -2.487239 0.579060 -0.200943 6 6 0 -1.825555 1.731371 -0.547598 7 6 0 -0.423829 1.661343 -0.595938 8 1 0 0.137337 2.547934 -0.867336 9 1 0 -2.359372 2.644265 -0.775763 10 8 0 -3.840943 0.363957 -0.111882 11 6 0 -3.982295 -0.943541 0.457975 12 8 0 -2.713052 -1.596599 0.361908 13 1 0 -4.723763 -1.506187 -0.107800 14 1 0 -4.265673 -0.849642 1.512706 15 1 0 0.088248 -1.598930 0.262475 16 8 0 2.206492 -0.412690 -1.432523 17 6 0 3.381770 -1.113640 -0.997996 18 6 0 3.727357 -0.492007 0.350424 19 7 0 2.411820 -0.070210 0.816930 20 6 0 2.434066 0.855362 1.935576 21 1 0 1.415170 1.142540 2.198636 22 1 0 2.883738 0.370087 2.803427 23 1 0 3.008321 1.771867 1.714854 24 1 0 4.184731 -1.199312 1.044930 25 1 0 4.413040 0.364547 0.225268 26 1 0 3.144128 -2.177119 -0.905616 27 1 0 4.171649 -0.987729 -1.741428 28 1 0 2.132985 1.478376 -0.608376 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4600637 0.3259571 0.3131788 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 1007.4058756948 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= 1.89D-06 NBF= 483 NBsUse= 481 1.00D-06 EigRej= 7.38D-07 NBFU= 481 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385382/Gau-570433.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999929 0.011900 0.000214 0.000033 Ang= 1.36 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -707.584317370 A.U. after 10 cycles NFock= 10 Conv=0.71D-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 -0.000129091 -0.000069166 0.000012024 2 6 0.000113189 0.000083254 -0.000072644 3 6 -0.000118659 -0.000090537 -0.000141187 4 6 -0.000112898 -0.000080628 0.000113591 5 6 0.000123235 0.000098428 -0.000027705 6 6 -0.000072904 -0.000030274 -0.000096838 7 6 -0.000094804 -0.000085028 0.000067486 8 1 0.000007554 0.000012595 0.000047145 9 1 -0.000003715 -0.000004633 -0.000005278 10 8 0.000038104 0.000005773 0.000046489 11 6 -0.000017792 -0.000017481 -0.000001562 12 8 0.000036102 0.000032556 -0.000035724 13 1 -0.000005971 -0.000001483 0.000009268 14 1 0.000003500 0.000006443 0.000004290 15 1 0.000007312 0.000025022 -0.000012223 16 8 0.000101744 0.000116254 0.000074035 17 6 0.000017584 0.000031489 -0.000049211 18 6 0.000052353 0.000031368 -0.000036608 19 7 -0.000117037 0.000069803 0.000148934 20 6 0.000068440 0.000001206 0.000023534 21 1 0.000133087 -0.000024210 -0.000028013 22 1 0.000032369 -0.000054211 -0.000110308 23 1 -0.000141727 0.000019447 0.000050170 24 1 -0.000003150 0.000000238 0.000040285 25 1 0.000041460 -0.000039250 0.000023765 26 1 0.000007958 -0.000044336 -0.000020216 27 1 -0.000021274 0.000011492 -0.000026865 28 1 0.000055028 -0.000004130 0.000003365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148934 RMS 0.000064461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000220041 RMS 0.000047879 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 10 11 12 13 14 15 DE= -5.55D-06 DEPred=-2.50D-06 R= 2.23D+00 TightC=F SS= 1.41D+00 RLast= 5.37D-02 DXNew= 2.0329D+00 1.6098D-01 Trust test= 2.23D+00 RLast= 5.37D-02 DXMaxT set to 1.21D+00 ITU= 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00130 0.00413 0.00610 0.00816 0.01485 Eigenvalues --- 0.01585 0.02051 0.02108 0.02156 0.02191 Eigenvalues --- 0.02228 0.02251 0.02297 0.02339 0.02978 Eigenvalues --- 0.03923 0.04556 0.05573 0.05908 0.06153 Eigenvalues --- 0.06585 0.07562 0.07662 0.08084 0.08187 Eigenvalues --- 0.08769 0.08889 0.10010 0.11186 0.11596 Eigenvalues --- 0.11711 0.11943 0.14094 0.15508 0.15905 Eigenvalues --- 0.15986 0.16013 0.16123 0.17332 0.17536 Eigenvalues --- 0.22148 0.22417 0.23030 0.23614 0.23752 Eigenvalues --- 0.24690 0.24872 0.26810 0.29384 0.31891 Eigenvalues --- 0.33837 0.34092 0.34301 0.34416 0.34426 Eigenvalues --- 0.34507 0.34695 0.34806 0.34882 0.34919 Eigenvalues --- 0.35251 0.35727 0.35750 0.35766 0.37090 Eigenvalues --- 0.37314 0.37754 0.39361 0.40071 0.42119 Eigenvalues --- 0.42581 0.45563 0.46900 0.47159 0.47396 Eigenvalues --- 0.48827 0.49619 0.50671 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-9.64947638D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.14753 -2.00000 0.51899 0.82922 -0.55798 RFO-DIIS coefs: 0.06174 -0.07974 0.08024 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00581590 RMS(Int)= 0.00002535 Iteration 2 RMS(Cart)= 0.00003039 RMS(Int)= 0.00000722 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85019 -0.00011 -0.00034 -0.00028 -0.00062 2.84957 R2 2.69972 0.00003 -0.00003 -0.00035 -0.00037 2.69935 R3 2.76379 0.00003 0.00017 0.00014 0.00030 2.76409 R4 2.09303 -0.00005 -0.00014 0.00009 -0.00005 2.09298 R5 2.65965 -0.00018 -0.00038 0.00006 -0.00032 2.65933 R6 2.62527 0.00013 0.00019 0.00004 0.00023 2.62550 R7 2.59086 0.00004 0.00006 -0.00002 0.00004 2.59090 R8 2.04314 0.00002 0.00006 -0.00003 0.00003 2.04318 R9 2.62744 -0.00010 -0.00014 -0.00001 -0.00015 2.62729 R10 2.60110 0.00002 -0.00003 0.00001 -0.00002 2.60108 R11 2.59507 0.00011 0.00018 0.00003 0.00021 2.59527 R12 2.59569 0.00005 0.00010 -0.00006 0.00004 2.59573 R13 2.65375 -0.00003 0.00002 -0.00005 -0.00003 2.65373 R14 2.04440 0.00000 -0.00000 0.00000 0.00000 2.04440 R15 2.04807 -0.00003 -0.00004 -0.00001 -0.00005 2.04802 R16 2.70849 -0.00001 -0.00004 0.00006 0.00003 2.70852 R17 2.70349 0.00002 0.00001 -0.00007 -0.00006 2.70343 R18 2.05837 0.00000 0.00001 0.00001 0.00002 2.05839 R19 2.07145 0.00001 0.00003 -0.00001 0.00002 2.07147 R20 2.71320 0.00001 0.00034 -0.00000 0.00035 2.71355 R21 2.88088 -0.00004 0.00003 0.00033 0.00036 2.88125 R22 2.06663 -0.00001 -0.00009 -0.00004 -0.00013 2.06651 R23 2.06357 0.00001 0.00009 -0.00001 0.00008 2.06365 R24 2.75549 0.00004 0.00010 -0.00000 0.00009 2.75558 R25 2.06301 -0.00002 -0.00000 -0.00012 -0.00013 2.06289 R26 2.08685 -0.00003 -0.00006 -0.00003 -0.00008 2.08677 R27 2.74404 -0.00012 -0.00053 0.00025 -0.00027 2.74377 R28 2.06129 -0.00006 -0.00020 0.00012 -0.00008 2.06121 R29 2.06219 -0.00000 -0.00005 0.00000 -0.00005 2.06214 R30 2.08596 0.00008 0.00027 -0.00010 0.00017 2.08613 A1 1.93517 0.00001 0.00039 -0.00027 0.00011 1.93528 A2 1.98730 -0.00002 0.00025 -0.00020 0.00005 1.98734 A3 1.89568 -0.00001 0.00011 0.00010 0.00021 1.89589 A4 1.82219 -0.00003 -0.00075 -0.00014 -0.00088 1.82131 A5 1.88998 0.00001 0.00008 0.00075 0.00083 1.89080 A6 1.93091 0.00004 -0.00010 -0.00019 -0.00030 1.93061 A7 2.08575 -0.00014 -0.00021 -0.00006 -0.00027 2.08548 A8 2.09521 0.00013 0.00015 0.00005 0.00020 2.09542 A9 2.10216 0.00001 0.00007 0.00000 0.00008 2.10224 A10 2.04337 0.00003 -0.00001 0.00003 0.00002 2.04339 A11 2.11025 -0.00002 -0.00025 0.00012 -0.00013 2.11012 A12 2.12957 -0.00001 0.00025 -0.00015 0.00011 2.12968 A13 2.13276 0.00002 0.00015 -0.00007 0.00008 2.13283 A14 2.24003 -0.00005 -0.00017 -0.00003 -0.00021 2.23982 A15 1.90999 0.00003 0.00002 0.00011 0.00013 1.91012 A16 2.12561 -0.00003 -0.00017 0.00007 -0.00010 2.12551 A17 1.91427 -0.00000 0.00002 -0.00008 -0.00007 1.91420 A18 2.24291 0.00003 0.00015 0.00000 0.00016 2.24306 A19 2.03510 0.00000 0.00006 -0.00001 0.00006 2.03516 A20 2.12181 0.00001 0.00005 0.00002 0.00007 2.12188 A21 2.12627 -0.00001 -0.00011 -0.00002 -0.00013 2.12614 A22 2.12737 -0.00003 -0.00011 -0.00003 -0.00013 2.12724 A23 2.07904 0.00005 0.00033 -0.00004 0.00029 2.07933 A24 2.07677 -0.00002 -0.00022 0.00007 -0.00015 2.07661 A25 1.83986 -0.00001 0.00000 0.00003 0.00003 1.83990 A26 1.87783 -0.00000 -0.00001 0.00003 0.00002 1.87785 A27 1.90905 -0.00000 -0.00016 0.00012 -0.00005 1.90900 A28 1.90701 0.00000 0.00004 -0.00001 0.00003 1.90704 A29 1.91055 0.00001 0.00015 -0.00006 0.00008 1.91063 A30 1.91035 -0.00000 0.00008 -0.00008 0.00000 1.91035 A31 1.94772 -0.00001 -0.00009 0.00000 -0.00009 1.94763 A32 1.84125 -0.00002 0.00004 -0.00005 -0.00002 1.84123 A33 1.90310 0.00004 0.00010 -0.00058 -0.00045 1.90265 A34 1.82780 -0.00005 -0.00012 0.00033 0.00023 1.82803 A35 1.89911 -0.00000 -0.00006 -0.00063 -0.00069 1.89841 A36 1.90686 0.00004 0.00028 0.00012 0.00040 1.90725 A37 1.95096 0.00003 -0.00012 0.00081 0.00069 1.95164 A38 1.97271 -0.00001 0.00015 -0.00070 -0.00055 1.97216 A39 1.90373 -0.00001 -0.00013 0.00005 -0.00008 1.90365 A40 1.76850 0.00006 0.00028 0.00007 0.00036 1.76885 A41 1.97521 -0.00003 0.00015 -0.00002 0.00013 1.97534 A42 1.93562 -0.00002 -0.00050 -0.00000 -0.00050 1.93512 A43 1.94107 -0.00003 0.00017 -0.00045 -0.00028 1.94079 A44 1.95204 -0.00001 -0.00038 0.00035 -0.00003 1.95201 A45 1.89072 0.00003 0.00024 0.00005 0.00030 1.89103 A46 1.81073 -0.00004 -0.00025 -0.00087 -0.00109 1.80964 A47 1.99454 0.00001 0.00023 0.00046 0.00074 1.99528 A48 2.00097 0.00006 0.00006 0.00045 0.00051 2.00148 A49 1.91696 -0.00018 -0.00159 0.00104 -0.00055 1.91641 A50 1.91295 -0.00011 -0.00094 0.00007 -0.00086 1.91209 A51 1.96401 0.00022 0.00139 -0.00035 0.00104 1.96505 A52 1.88619 0.00011 0.00072 -0.00026 0.00046 1.88665 A53 1.89186 0.00000 0.00031 -0.00015 0.00016 1.89201 A54 1.89006 -0.00003 0.00013 -0.00038 -0.00024 1.88982 D1 1.13072 -0.00002 -0.00124 -0.00561 -0.00685 1.12387 D2 -1.99863 -0.00002 -0.00263 -0.00555 -0.00818 -2.00681 D3 -0.91791 0.00003 -0.00072 -0.00511 -0.00583 -0.92374 D4 2.23593 0.00002 -0.00211 -0.00505 -0.00716 2.22877 D5 -3.07778 -0.00001 -0.00084 -0.00480 -0.00564 -3.08342 D6 0.07606 -0.00001 -0.00223 -0.00473 -0.00696 0.06910 D7 -2.47816 -0.00001 -0.00391 -0.00443 -0.00833 -2.48649 D8 -0.33097 -0.00004 -0.00386 -0.00491 -0.00876 -0.33973 D9 1.72690 -0.00001 -0.00432 -0.00485 -0.00917 1.71773 D10 2.76842 -0.00001 0.00239 0.00280 0.00519 2.77360 D11 -1.32360 0.00005 0.00246 0.00303 0.00549 -1.31811 D12 0.65551 0.00001 0.00227 0.00334 0.00562 0.66113 D13 2.84668 0.00006 0.00234 0.00357 0.00592 2.85260 D14 -1.37409 -0.00001 0.00264 0.00264 0.00527 -1.36882 D15 0.81708 0.00005 0.00271 0.00286 0.00558 0.82265 D16 -3.13275 -0.00000 -0.00109 -0.00050 -0.00157 -3.13432 D17 0.00980 0.00000 -0.00136 -0.00040 -0.00175 0.00805 D18 -0.00346 0.00000 0.00033 -0.00056 -0.00023 -0.00369 D19 3.13909 0.00001 0.00005 -0.00046 -0.00041 3.13868 D20 3.13163 0.00000 0.00097 0.00062 0.00161 3.13324 D21 -0.00712 -0.00000 0.00102 0.00018 0.00121 -0.00592 D22 0.00241 0.00000 -0.00042 0.00069 0.00027 0.00267 D23 -3.13635 -0.00001 -0.00037 0.00024 -0.00013 -3.13648 D24 0.00162 -0.00000 0.00005 0.00005 0.00010 0.00173 D25 3.10916 0.00000 -0.00038 0.00039 0.00001 3.10917 D26 -3.14094 -0.00001 0.00033 -0.00005 0.00028 -3.14066 D27 -0.03341 -0.00001 -0.00010 0.00029 0.00019 -0.03322 D28 0.00143 -0.00000 -0.00035 0.00036 0.00001 0.00143 D29 3.11495 -0.00000 -0.00030 0.00001 -0.00029 3.11466 D30 -3.11184 -0.00000 0.00001 0.00008 0.00009 -3.11175 D31 0.00168 -0.00000 0.00007 -0.00027 -0.00020 0.00148 D32 3.00723 0.00000 0.00046 -0.00002 0.00044 3.00768 D33 -0.16492 0.00000 0.00008 0.00029 0.00036 -0.16456 D34 -0.00252 0.00000 0.00026 -0.00024 0.00002 -0.00251 D35 3.13441 0.00000 0.00007 -0.00029 -0.00023 3.13418 D36 -3.11033 0.00000 0.00019 0.00018 0.00037 -3.10996 D37 0.02660 0.00000 0.00000 0.00013 0.00013 0.02673 D38 0.16195 0.00000 -0.00018 0.00013 -0.00005 0.16190 D39 -3.01014 0.00000 -0.00012 -0.00025 -0.00037 -3.01051 D40 0.00062 -0.00000 0.00012 -0.00028 -0.00015 0.00047 D41 3.13938 0.00000 0.00008 0.00017 0.00025 3.13963 D42 -3.13629 -0.00000 0.00031 -0.00023 0.00009 -3.13620 D43 0.00247 0.00001 0.00027 0.00022 0.00049 0.00296 D44 -0.26203 -0.00000 0.00023 0.00003 0.00027 -0.26177 D45 -2.33592 -0.00001 0.00015 0.00003 0.00018 -2.33574 D46 1.81049 -0.00000 0.00035 -0.00005 0.00030 1.81079 D47 0.26315 -0.00000 -0.00019 -0.00021 -0.00040 0.26275 D48 2.33607 -0.00001 -0.00030 -0.00009 -0.00040 2.33567 D49 -1.80723 -0.00001 -0.00028 -0.00018 -0.00045 -1.80768 D50 -0.10625 0.00003 0.00385 0.00442 0.00826 -0.09798 D51 1.98220 0.00005 0.00362 0.00523 0.00885 1.99105 D52 -2.22417 0.00005 0.00359 0.00499 0.00857 -2.21559 D53 0.49865 -0.00001 -0.00226 -0.00216 -0.00443 0.49423 D54 2.57830 -0.00002 -0.00182 -0.00266 -0.00448 2.57382 D55 -1.57589 -0.00002 -0.00175 -0.00261 -0.00436 -1.58025 D56 -1.55470 0.00000 -0.00206 -0.00202 -0.00408 -1.55878 D57 0.52495 -0.00001 -0.00162 -0.00252 -0.00414 0.52081 D58 2.65395 -0.00001 -0.00155 -0.00246 -0.00402 2.64993 D59 2.57261 0.00000 -0.00192 -0.00218 -0.00409 2.56852 D60 -1.63093 -0.00001 -0.00148 -0.00267 -0.00414 -1.63507 D61 0.49807 -0.00001 -0.00141 -0.00262 -0.00403 0.49404 D62 -0.70177 -0.00002 -0.00013 -0.00046 -0.00059 -0.70236 D63 -2.88882 -0.00005 -0.00038 -0.00069 -0.00105 -2.88987 D64 -2.80569 -0.00001 -0.00054 -0.00027 -0.00083 -2.80652 D65 1.29044 -0.00004 -0.00079 -0.00050 -0.00128 1.28916 D66 1.36095 -0.00002 -0.00073 -0.00027 -0.00100 1.35995 D67 -0.82610 -0.00005 -0.00097 -0.00050 -0.00145 -0.82756 D68 1.02294 0.00009 0.00924 0.00215 0.01140 1.03434 D69 3.09269 0.00004 0.00859 0.00250 0.01111 3.10380 D70 -1.08631 0.00007 0.00904 0.00185 0.01089 -1.07542 D71 3.11019 0.00010 0.00922 0.00170 0.01091 3.12109 D72 -1.10325 0.00005 0.00857 0.00205 0.01062 -1.09264 D73 1.00093 0.00008 0.00902 0.00139 0.01040 1.01133 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.031175 0.001800 NO RMS Displacement 0.005812 0.001200 NO Predicted change in Energy=-4.075225D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.246488 -0.182290 -0.118854 2 6 0 -0.135793 -0.213386 1.384683 3 6 0 0.944261 0.433672 2.013306 4 6 0 1.001122 0.366816 3.381538 5 6 0 0.043843 -0.307857 4.130783 6 6 0 -1.016763 -0.949792 3.539894 7 6 0 -1.087944 -0.887979 2.138769 8 1 0 -1.908347 -1.382947 1.632314 9 1 0 -1.756053 -1.479519 4.125757 10 8 0 0.368289 -0.240855 5.463834 11 6 0 1.452989 0.692448 5.545575 12 8 0 1.962731 0.879980 4.222097 13 1 0 2.236132 0.281586 6.181458 14 1 0 1.079638 1.647968 5.931825 15 1 0 1.690821 0.958472 1.433450 16 8 0 0.847393 -0.873099 -0.724354 17 6 0 1.241142 -0.173440 -1.914898 18 6 0 0.204866 0.933440 -2.074974 19 7 0 -0.185819 1.163327 -0.689033 20 6 0 -1.402104 1.938645 -0.522726 21 1 0 -1.630607 2.044526 0.538548 22 1 0 -1.258883 2.936791 -0.939855 23 1 0 -2.271346 1.476207 -1.021960 24 1 0 0.611313 1.840563 -2.526187 25 1 0 -0.645614 0.590250 -2.690050 26 1 0 2.247283 0.229608 -1.769698 27 1 0 1.253918 -0.870684 -2.755274 28 1 0 -1.185580 -0.689330 -0.414990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507927 0.000000 3 C 2.518611 1.407256 0.000000 4 C 3.756434 2.369946 1.371045 0.000000 5 C 4.261394 2.753590 2.417504 1.390300 0.000000 6 C 3.816912 2.441994 2.844303 2.414621 1.373360 7 C 2.510559 1.389357 2.427419 2.735541 2.363388 8 H 2.696284 2.138023 3.403327 3.819224 3.348016 9 H 4.688104 3.426635 3.926124 3.400710 2.147660 10 O 5.616742 4.110271 3.562706 2.259579 1.373601 11 C 5.978223 4.545084 3.578085 2.234564 2.233369 12 O 4.985270 3.694613 2.472899 1.376432 2.258633 13 H 6.787674 5.374019 4.366412 3.061383 3.059222 14 H 6.459038 5.061463 4.104586 2.855078 2.853396 15 H 2.732060 2.170748 1.081202 2.149602 3.404663 16 O 1.428434 2.418660 3.035098 4.291780 4.953539 17 C 2.332144 3.575582 3.985915 5.329327 6.164565 18 C 2.296732 3.660667 4.184556 5.543340 6.330732 19 N 1.462693 2.489606 3.018628 4.314257 5.044577 20 C 2.448862 3.142131 3.768532 4.846589 5.365881 21 H 2.703086 2.837002 3.376346 4.221766 4.608866 22 H 3.380481 4.072889 4.454279 5.512426 6.159237 23 H 2.768802 3.634177 4.543110 5.597374 5.923997 24 H 3.259295 4.480153 4.764157 6.101238 7.018046 25 H 2.714252 4.184399 4.967270 6.294906 6.914167 26 H 3.018913 3.978117 4.006324 5.301602 6.321368 27 H 3.110597 4.416173 4.953442 6.265444 7.014189 28 H 1.107556 2.137147 3.419646 4.506744 4.724516 6 7 8 9 10 6 C 0.000000 7 C 1.404293 0.000000 8 H 2.149745 1.083767 0.000000 9 H 1.081849 2.178167 2.499955 0.000000 10 O 2.474370 3.687200 4.600868 2.799566 0.000000 11 C 3.580417 4.534360 5.560526 4.126896 1.433286 12 O 3.562422 4.095430 5.178132 4.405209 2.310936 13 H 4.367549 5.362900 6.375115 4.823374 2.068034 14 H 4.106651 5.051407 6.049817 4.591753 2.071879 15 H 3.925504 3.410042 4.298348 5.007320 4.408114 16 O 4.654543 3.455897 3.661685 5.537983 6.238826 17 C 5.954462 4.729421 4.895397 6.868664 7.430485 18 C 6.046956 4.769125 4.855441 6.936616 7.631468 19 N 4.799954 3.608067 3.852177 5.712484 6.335341 20 C 4.999643 3.895132 3.991673 5.780789 6.612368 21 H 4.283786 3.384491 3.608467 5.030179 5.785931 22 H 5.935680 4.912842 5.069319 6.738798 7.331600 23 H 5.316949 4.120682 3.918124 5.958257 7.209819 24 H 6.872703 5.665177 5.833767 7.802290 8.260254 25 H 6.428194 5.069350 4.916384 7.209178 8.258605 26 H 6.343244 5.258218 5.607431 7.328316 7.488387 27 H 6.692637 5.425521 5.432612 7.535198 8.290643 28 H 3.967044 2.563333 2.279243 4.644160 6.097229 11 12 13 14 15 11 C 0.000000 12 O 1.430594 0.000000 13 H 1.089251 2.066862 0.000000 14 H 1.096174 2.071914 1.807428 0.000000 15 H 4.127579 2.802971 4.826916 4.591767 0.000000 16 O 6.490740 5.365132 7.138077 7.121407 2.953327 17 C 7.513542 6.268421 8.169948 8.056964 3.562986 18 C 7.725843 6.538046 8.527580 8.086074 3.810213 19 N 6.463572 5.368031 7.338050 6.758108 2.840542 20 C 6.821206 5.912380 7.805684 6.921327 3.788608 21 H 6.033822 5.276057 7.064140 6.048977 3.607250 22 H 7.379168 6.423007 8.365306 7.372227 4.271659 23 H 7.590617 6.766315 8.581009 7.720992 4.689974 24 H 8.196336 6.948984 8.994083 8.473156 4.197874 25 H 8.499417 7.393590 9.332919 8.856183 4.753711 26 H 7.372812 6.033702 7.951334 7.917613 3.331824 27 H 8.449089 7.228482 9.064086 9.046528 4.591525 28 H 6.663309 5.820409 7.494259 7.132757 3.795479 16 17 18 19 20 16 O 0.000000 17 C 1.435951 0.000000 18 C 2.345336 1.524689 0.000000 19 N 2.283814 2.307794 1.458188 0.000000 20 C 3.606494 3.658661 2.449951 1.451938 0.000000 21 H 4.030874 4.380151 3.381416 2.090665 1.090747 22 H 4.358681 4.107843 2.728456 2.087954 1.091240 23 H 3.915909 3.981991 2.745007 2.134984 1.103931 24 H 3.265929 2.196945 1.091633 2.114049 2.842063 25 H 2.869568 2.178057 1.104271 2.131641 2.662280 26 H 2.066010 1.093549 2.181752 2.821286 4.218267 27 H 2.071208 1.092036 2.195036 3.237189 4.464420 28 H 2.064572 2.899112 2.705970 2.122960 2.639080 21 22 23 24 25 21 H 0.000000 22 H 1.766350 0.000000 23 H 1.780089 1.779081 0.000000 24 H 3.802684 2.686224 3.271877 0.000000 25 H 3.675455 2.990909 2.492077 1.780449 0.000000 26 H 4.864151 4.506737 4.746697 2.417405 3.057117 27 H 5.260057 4.909865 4.575998 2.795761 2.397249 28 H 2.929378 3.664644 2.497369 3.753177 2.665481 26 27 28 26 H 0.000000 27 H 1.780106 0.000000 28 H 3.803187 3.385406 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 1.768422 0.450273 -0.391653 2 6 0 0.262829 0.483996 -0.314862 3 6 0 -0.438976 -0.682784 0.040754 4 6 0 -1.806668 -0.598793 0.086873 5 6 0 -2.486902 0.578372 -0.203811 6 6 0 -1.824344 1.728389 -0.556791 7 6 0 -0.422765 1.656686 -0.606532 8 1 0 0.138830 2.541521 -0.882629 9 1 0 -2.357395 2.640742 -0.788878 10 8 0 -3.840723 0.364852 -0.112393 11 6 0 -3.982674 -0.939910 0.463588 12 8 0 -2.714062 -1.594422 0.369585 13 1 0 -4.725094 -1.504500 -0.099013 14 1 0 -4.265211 -0.840970 1.518093 15 1 0 0.087010 -1.600032 0.266568 16 8 0 2.205857 -0.431570 -1.426751 17 6 0 3.387292 -1.119282 -0.987183 18 6 0 3.728941 -0.483754 0.355970 19 7 0 2.411341 -0.063031 0.817745 20 6 0 2.428296 0.871675 1.928673 21 1 0 1.407217 1.147958 2.194742 22 1 0 2.888643 0.398175 2.797398 23 1 0 2.990120 1.793667 1.698564 24 1 0 4.188517 -1.182576 1.057469 25 1 0 4.411061 0.374419 0.223060 26 1 0 3.157929 -2.183764 -0.886589 27 1 0 4.176028 -0.993045 -1.731832 28 1 0 2.133661 1.469536 -0.624853 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4610515 0.3259682 0.3131184 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 1007.4301877436 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= 1.89D-06 NBF= 483 NBsUse= 481 1.00D-06 EigRej= 7.40D-07 NBFU= 481 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385382/Gau-570433.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003722 0.000185 -0.000102 Ang= 0.43 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) = -707.584323659 A.U. after 9 cycles NFock= 9 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 -0.000020616 0.000096790 -0.000032404 2 6 0.000005976 -0.000007999 0.000001080 3 6 -0.000057276 -0.000041077 -0.000109222 4 6 -0.000057934 -0.000038508 0.000067037 5 6 0.000080886 0.000053935 -0.000035949 6 6 -0.000025619 -0.000018298 -0.000067995 7 6 -0.000029709 -0.000024763 0.000084265 8 1 0.000014040 0.000006119 0.000018866 9 1 0.000000360 0.000001198 0.000004242 10 8 0.000009817 -0.000000259 0.000037591 11 6 -0.000022828 -0.000008967 0.000026584 12 8 0.000030298 0.000011195 -0.000031570 13 1 -0.000004834 -0.000002910 0.000002185 14 1 -0.000000208 0.000000356 -0.000000501 15 1 0.000004313 0.000019668 0.000005531 16 8 0.000053687 0.000060647 0.000041339 17 6 0.000022579 -0.000025821 0.000005789 18 6 0.000007694 0.000053408 -0.000000041 19 7 -0.000078512 -0.000097898 0.000088789 20 6 0.000070498 0.000011773 0.000001279 21 1 0.000041566 -0.000013056 -0.000021356 22 1 0.000002373 -0.000017494 -0.000047105 23 1 -0.000064781 0.000007410 0.000020230 24 1 0.000004701 0.000009246 -0.000002571 25 1 0.000016806 -0.000002308 -0.000003070 26 1 -0.000003281 -0.000024128 -0.000011728 27 1 -0.000010555 0.000009136 -0.000028269 28 1 0.000010559 -0.000017394 -0.000013028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109222 RMS 0.000038027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000124284 RMS 0.000024170 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 10 11 12 13 14 15 16 DE= -6.29D-06 DEPred=-4.08D-06 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 4.26D-02 DXNew= 2.0329D+00 1.2768D-01 Trust test= 1.54D+00 RLast= 4.26D-02 DXMaxT set to 1.21D+00 ITU= 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00123 0.00373 0.00524 0.00874 0.01484 Eigenvalues --- 0.01592 0.02052 0.02111 0.02159 0.02192 Eigenvalues --- 0.02228 0.02251 0.02298 0.02339 0.02921 Eigenvalues --- 0.03919 0.04530 0.05577 0.05897 0.06150 Eigenvalues --- 0.06587 0.07561 0.07656 0.08178 0.08223 Eigenvalues --- 0.08764 0.08911 0.10008 0.11191 0.11498 Eigenvalues --- 0.11711 0.11942 0.14159 0.15318 0.15940 Eigenvalues --- 0.15993 0.16026 0.16164 0.17180 0.18009 Eigenvalues --- 0.22208 0.22482 0.22947 0.23533 0.23756 Eigenvalues --- 0.24674 0.24848 0.26848 0.30013 0.32110 Eigenvalues --- 0.33779 0.34026 0.34111 0.34421 0.34429 Eigenvalues --- 0.34516 0.34693 0.34782 0.34864 0.34919 Eigenvalues --- 0.35134 0.35723 0.35735 0.35751 0.37080 Eigenvalues --- 0.37370 0.37549 0.39388 0.40104 0.42127 Eigenvalues --- 0.42526 0.44817 0.46795 0.46922 0.47231 Eigenvalues --- 0.48827 0.49625 0.49981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.24295748D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.89100 -0.99378 -0.52712 0.60392 0.34233 RFO-DIIS coefs: -0.33664 -0.01793 0.03822 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00244342 RMS(Int)= 0.00000806 Iteration 2 RMS(Cart)= 0.00000727 RMS(Int)= 0.00000432 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84957 -0.00000 -0.00014 0.00005 -0.00010 2.84947 R2 2.69935 0.00002 0.00015 -0.00013 0.00002 2.69937 R3 2.76409 -0.00005 -0.00006 -0.00037 -0.00043 2.76366 R4 2.09298 0.00000 -0.00009 0.00013 0.00004 2.09302 R5 2.65933 -0.00007 -0.00045 0.00013 -0.00031 2.65902 R6 2.62550 0.00005 0.00038 -0.00014 0.00024 2.62574 R7 2.59090 0.00004 0.00029 -0.00010 0.00020 2.59109 R8 2.04318 0.00001 -0.00001 0.00004 0.00003 2.04321 R9 2.62729 -0.00006 -0.00048 0.00015 -0.00033 2.62695 R10 2.60108 0.00001 0.00006 -0.00000 0.00006 2.60114 R11 2.59527 0.00004 0.00037 -0.00017 0.00020 2.59548 R12 2.59573 0.00003 0.00016 -0.00006 0.00011 2.59584 R13 2.65373 -0.00004 -0.00022 0.00000 -0.00022 2.65351 R14 2.04440 0.00000 0.00000 0.00001 0.00001 2.04441 R15 2.04802 -0.00002 -0.00009 0.00002 -0.00007 2.04795 R16 2.70852 -0.00001 -0.00003 0.00000 -0.00003 2.70849 R17 2.70343 0.00003 0.00010 0.00005 0.00015 2.70359 R18 2.05839 -0.00000 0.00001 -0.00001 0.00000 2.05839 R19 2.07147 -0.00000 0.00002 -0.00003 -0.00000 2.07147 R20 2.71355 -0.00000 0.00012 -0.00004 0.00007 2.71362 R21 2.88125 0.00001 0.00021 0.00012 0.00032 2.88157 R22 2.06651 -0.00001 -0.00004 -0.00005 -0.00009 2.06642 R23 2.06365 0.00002 0.00005 0.00004 0.00009 2.06374 R24 2.75558 0.00002 0.00018 -0.00014 0.00003 2.75561 R25 2.06289 0.00001 0.00001 0.00001 0.00002 2.06291 R26 2.08677 -0.00001 -0.00007 0.00003 -0.00004 2.08673 R27 2.74377 -0.00005 -0.00010 -0.00017 -0.00028 2.74349 R28 2.06121 -0.00003 -0.00010 0.00003 -0.00007 2.06114 R29 2.06214 0.00000 -0.00004 0.00002 -0.00002 2.06212 R30 2.08613 0.00004 0.00021 -0.00002 0.00018 2.08631 A1 1.93528 -0.00002 -0.00030 -0.00017 -0.00047 1.93481 A2 1.98734 0.00001 0.00051 -0.00037 0.00013 1.98748 A3 1.89589 0.00001 0.00019 0.00015 0.00035 1.89624 A4 1.82131 -0.00001 -0.00034 -0.00009 -0.00041 1.82090 A5 1.89080 -0.00000 -0.00023 0.00043 0.00020 1.89100 A6 1.93061 0.00001 0.00010 0.00008 0.00018 1.93079 A7 2.08548 -0.00011 -0.00013 -0.00039 -0.00052 2.08496 A8 2.09542 0.00012 0.00023 0.00033 0.00057 2.09598 A9 2.10224 -0.00001 -0.00010 0.00005 -0.00005 2.10219 A10 2.04339 0.00001 0.00016 -0.00008 0.00008 2.04347 A11 2.11012 0.00000 -0.00014 0.00020 0.00006 2.11018 A12 2.12968 -0.00002 -0.00002 -0.00011 -0.00014 2.12954 A13 2.13283 0.00000 0.00007 -0.00005 0.00001 2.13284 A14 2.23982 -0.00001 -0.00024 0.00014 -0.00009 2.23973 A15 1.91012 0.00001 0.00017 -0.00009 0.00008 1.91020 A16 2.12551 -0.00001 -0.00022 0.00013 -0.00008 2.12543 A17 1.91420 0.00002 0.00005 0.00004 0.00009 1.91429 A18 2.24306 -0.00001 0.00016 -0.00017 -0.00001 2.24305 A19 2.03516 0.00001 0.00021 -0.00011 0.00010 2.03526 A20 2.12188 -0.00001 -0.00002 -0.00005 -0.00007 2.12181 A21 2.12614 0.00000 -0.00019 0.00016 -0.00003 2.12611 A22 2.12724 -0.00001 -0.00012 0.00006 -0.00006 2.12718 A23 2.07933 0.00001 0.00035 -0.00022 0.00014 2.07947 A24 2.07661 -0.00001 -0.00024 0.00016 -0.00008 2.07654 A25 1.83990 -0.00001 -0.00008 0.00001 -0.00007 1.83982 A26 1.87785 -0.00000 0.00005 -0.00002 0.00003 1.87788 A27 1.90900 -0.00000 -0.00008 0.00003 -0.00005 1.90895 A28 1.90704 0.00000 0.00011 -0.00008 0.00003 1.90707 A29 1.91063 0.00001 0.00008 -0.00004 0.00004 1.91068 A30 1.91035 -0.00000 -0.00006 0.00002 -0.00004 1.91032 A31 1.94763 0.00000 -0.00009 0.00008 -0.00001 1.94762 A32 1.84123 -0.00001 -0.00014 0.00004 -0.00009 1.84114 A33 1.90265 0.00002 0.00003 -0.00007 -0.00002 1.90262 A34 1.82803 -0.00002 0.00008 0.00013 0.00021 1.82823 A35 1.89841 -0.00001 -0.00030 -0.00006 -0.00035 1.89806 A36 1.90725 0.00003 0.00004 0.00036 0.00039 1.90765 A37 1.95164 0.00002 0.00047 -0.00009 0.00039 1.95203 A38 1.97216 -0.00001 -0.00014 -0.00033 -0.00047 1.97169 A39 1.90365 -0.00001 -0.00016 0.00001 -0.00015 1.90350 A40 1.76885 0.00000 0.00056 -0.00029 0.00028 1.76913 A41 1.97534 -0.00001 0.00002 -0.00001 0.00000 1.97535 A42 1.93512 0.00000 -0.00049 0.00020 -0.00029 1.93483 A43 1.94079 0.00001 -0.00009 -0.00000 -0.00010 1.94069 A44 1.95201 -0.00000 -0.00011 0.00028 0.00018 1.95219 A45 1.89103 0.00000 0.00012 -0.00017 -0.00005 1.89098 A46 1.80964 0.00001 -0.00011 0.00029 0.00018 1.80982 A47 1.99528 0.00002 0.00131 -0.00045 0.00083 1.99612 A48 2.00148 -0.00000 0.00016 0.00008 0.00022 2.00170 A49 1.91641 -0.00006 -0.00008 -0.00010 -0.00018 1.91623 A50 1.91209 -0.00003 -0.00068 0.00022 -0.00045 1.91164 A51 1.96505 0.00009 0.00099 -0.00029 0.00071 1.96576 A52 1.88665 0.00004 0.00045 -0.00007 0.00038 1.88703 A53 1.89201 -0.00001 -0.00028 0.00013 -0.00015 1.89187 A54 1.88982 -0.00002 -0.00043 0.00011 -0.00032 1.88951 D1 1.12387 -0.00000 -0.00008 -0.00034 -0.00041 1.12346 D2 -2.00681 0.00000 -0.00000 -0.00006 -0.00006 -2.00686 D3 -0.92374 0.00002 0.00022 0.00014 0.00035 -0.92339 D4 2.22877 0.00002 0.00029 0.00041 0.00070 2.22948 D5 -3.08342 -0.00001 -0.00042 0.00018 -0.00024 -3.08365 D6 0.06910 -0.00001 -0.00034 0.00045 0.00011 0.06921 D7 -2.48649 -0.00001 -0.00376 0.00038 -0.00338 -2.48987 D8 -0.33973 -0.00001 -0.00351 -0.00022 -0.00374 -0.34347 D9 1.71773 -0.00001 -0.00368 0.00003 -0.00365 1.71408 D10 2.77360 -0.00002 0.00107 -0.00024 0.00083 2.77443 D11 -1.31811 -0.00001 0.00197 -0.00020 0.00176 -1.31634 D12 0.66113 0.00000 0.00137 0.00023 0.00161 0.66274 D13 2.85260 0.00001 0.00227 0.00028 0.00254 2.85515 D14 -1.36882 0.00000 0.00178 -0.00026 0.00152 -1.36730 D15 0.82265 0.00002 0.00267 -0.00022 0.00245 0.82511 D16 -3.13432 0.00001 -0.00013 0.00059 0.00046 -3.13387 D17 0.00805 0.00001 0.00013 0.00034 0.00046 0.00851 D18 -0.00369 0.00000 -0.00021 0.00032 0.00011 -0.00359 D19 3.13868 0.00001 0.00005 0.00006 0.00012 3.13879 D20 3.13324 -0.00001 0.00003 -0.00052 -0.00049 3.13275 D21 -0.00592 -0.00000 -0.00026 -0.00002 -0.00028 -0.00620 D22 0.00267 -0.00000 0.00011 -0.00024 -0.00013 0.00254 D23 -3.13648 0.00000 -0.00018 0.00026 0.00008 -3.13641 D24 0.00173 -0.00000 0.00019 -0.00020 -0.00001 0.00171 D25 3.10917 -0.00000 0.00002 -0.00016 -0.00014 3.10903 D26 -3.14066 -0.00000 -0.00008 0.00006 -0.00002 -3.14068 D27 -0.03322 -0.00001 -0.00024 0.00010 -0.00014 -0.03336 D28 0.00143 -0.00000 -0.00006 -0.00000 -0.00006 0.00137 D29 3.11466 0.00000 -0.00024 0.00015 -0.00009 3.11457 D30 -3.11175 0.00000 0.00008 -0.00004 0.00004 -3.11171 D31 0.00148 0.00000 -0.00010 0.00011 0.00001 0.00149 D32 3.00768 0.00000 0.00031 -0.00014 0.00017 3.00784 D33 -0.16456 -0.00000 0.00016 -0.00011 0.00006 -0.16451 D34 -0.00251 0.00000 -0.00005 0.00009 0.00005 -0.00246 D35 3.13418 0.00000 0.00000 0.00001 0.00001 3.13419 D36 -3.10996 -0.00000 0.00018 -0.00010 0.00008 -3.10988 D37 0.02673 -0.00000 0.00023 -0.00018 0.00005 0.02677 D38 0.16190 0.00000 0.00000 -0.00006 -0.00006 0.16184 D39 -3.01051 0.00000 -0.00020 0.00011 -0.00009 -3.01060 D40 0.00047 0.00000 0.00002 0.00003 0.00005 0.00052 D41 3.13963 -0.00000 0.00032 -0.00047 -0.00016 3.13948 D42 -3.13620 0.00000 -0.00003 0.00011 0.00008 -3.13612 D43 0.00296 -0.00000 0.00027 -0.00039 -0.00012 0.00283 D44 -0.26177 0.00000 0.00010 0.00000 0.00010 -0.26167 D45 -2.33574 -0.00000 0.00002 0.00004 0.00006 -2.33568 D46 1.81079 -0.00000 0.00012 -0.00003 0.00008 1.81087 D47 0.26275 0.00000 -0.00016 0.00007 -0.00009 0.26265 D48 2.33567 -0.00000 -0.00019 0.00007 -0.00012 2.33556 D49 -1.80768 0.00000 -0.00029 0.00017 -0.00012 -1.80780 D50 -0.09798 0.00002 0.00410 0.00024 0.00435 -0.09363 D51 1.99105 0.00002 0.00455 0.00018 0.00474 1.99579 D52 -2.21559 0.00003 0.00421 0.00037 0.00458 -2.21101 D53 0.49423 -0.00002 -0.00306 -0.00024 -0.00330 0.49093 D54 2.57382 -0.00002 -0.00282 -0.00042 -0.00325 2.57058 D55 -1.58025 -0.00002 -0.00303 -0.00050 -0.00353 -1.58378 D56 -1.55878 -0.00001 -0.00300 -0.00021 -0.00320 -1.56198 D57 0.52081 -0.00000 -0.00276 -0.00039 -0.00315 0.51767 D58 2.64993 -0.00001 -0.00296 -0.00047 -0.00343 2.64650 D59 2.56852 -0.00000 -0.00304 0.00010 -0.00294 2.56557 D60 -1.63507 0.00000 -0.00280 -0.00009 -0.00289 -1.63796 D61 0.49404 -0.00000 -0.00301 -0.00016 -0.00317 0.49087 D62 -0.70236 -0.00000 0.00097 0.00001 0.00097 -0.70139 D63 -2.88987 -0.00003 -0.00067 0.00031 -0.00036 -2.89023 D64 -2.80652 0.00001 0.00067 0.00019 0.00085 -2.80566 D65 1.28916 -0.00002 -0.00097 0.00049 -0.00048 1.28868 D66 1.35995 0.00000 0.00066 0.00021 0.00087 1.36082 D67 -0.82756 -0.00003 -0.00098 0.00051 -0.00046 -0.82802 D68 1.03434 0.00002 0.00670 -0.00011 0.00658 1.04092 D69 3.10380 0.00001 0.00680 -0.00012 0.00667 3.11046 D70 -1.07542 0.00002 0.00645 -0.00002 0.00642 -1.06900 D71 3.12109 0.00004 0.00765 -0.00000 0.00765 3.12875 D72 -1.09264 0.00003 0.00775 -0.00002 0.00774 -1.08489 D73 1.01133 0.00004 0.00740 0.00009 0.00749 1.01883 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.013650 0.001800 NO RMS Displacement 0.002444 0.001200 NO Predicted change in Energy=-9.425232D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.245954 -0.182243 -0.118861 2 6 0 -0.136200 -0.213523 1.384690 3 6 0 0.943070 0.434406 2.013394 4 6 0 1.000109 0.367319 3.381711 5 6 0 0.043700 -0.308391 4.130809 6 6 0 -1.016390 -0.951239 3.539736 7 6 0 -1.087777 -0.889218 2.138748 8 1 0 -1.907679 -1.385004 1.632366 9 1 0 -1.755106 -1.481830 4.125550 10 8 0 0.368168 -0.241495 5.463919 11 6 0 1.452016 0.692761 5.545778 12 8 0 1.961413 0.881228 4.222212 13 1 0 2.235598 0.282376 6.181432 14 1 0 1.077884 1.647829 5.932387 15 1 0 1.689124 0.960145 1.433707 16 8 0 0.849407 -0.871755 -0.723189 17 6 0 1.240598 -0.174153 -1.915826 18 6 0 0.204974 0.933710 -2.074952 19 7 0 -0.185548 1.163205 -0.688882 20 6 0 -1.400847 1.939646 -0.521882 21 1 0 -1.624681 2.051515 0.539733 22 1 0 -1.258763 2.935206 -0.945497 23 1 0 -2.272772 1.475191 -1.014737 24 1 0 0.611976 1.840844 -2.525662 25 1 0 -0.645606 0.591354 -2.690320 26 1 0 2.247635 0.227635 -1.773733 27 1 0 1.250323 -0.872267 -2.755580 28 1 0 -1.184273 -0.690132 -0.416077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507876 0.000000 3 C 2.518044 1.407091 0.000000 4 C 3.756155 2.369951 1.371148 0.000000 5 C 4.261397 2.753639 2.417449 1.390125 0.000000 6 C 3.817100 2.441962 2.844155 2.414504 1.373467 7 C 2.511031 1.389484 2.427351 2.735527 2.363452 8 H 2.697176 2.138188 3.403264 3.819171 3.348013 9 H 4.688443 3.426627 3.925980 3.400567 2.147718 10 O 5.616768 4.110386 3.562790 2.259555 1.373659 11 C 5.978032 4.545155 3.578199 2.234573 2.233338 12 O 4.984812 3.694589 2.472963 1.376463 2.258577 13 H 6.787317 5.374019 4.366496 3.061386 3.059163 14 H 6.459049 5.061638 4.104763 2.855119 2.853423 15 H 2.731308 2.170647 1.081219 2.149630 3.404550 16 O 1.428445 2.418232 3.033764 4.290481 4.952559 17 C 2.332163 3.576385 3.987184 5.330565 6.165417 18 C 2.296732 3.660829 4.184336 5.543304 6.330899 19 N 1.462465 2.489481 3.017817 4.313809 5.044558 20 C 2.449207 3.141733 3.766606 4.845084 5.365437 21 H 2.706346 2.839001 3.373435 4.219346 4.609607 22 H 3.380473 4.074852 4.456131 5.515549 6.163296 23 H 2.767250 3.629593 4.538111 5.591769 5.918095 24 H 3.259082 4.480072 4.763478 6.100736 7.017888 25 H 2.714880 4.184857 4.967238 6.295088 6.914657 26 H 3.020693 3.981573 4.010857 5.306076 6.325208 27 H 3.109222 4.415679 4.954282 6.266221 7.014003 28 H 1.107579 2.137376 3.419431 4.506986 4.725232 6 7 8 9 10 6 C 0.000000 7 C 1.404175 0.000000 8 H 2.149559 1.083728 0.000000 9 H 1.081854 2.178050 2.499724 0.000000 10 O 2.474514 3.687286 4.600857 2.799635 0.000000 11 C 3.580498 4.534430 5.560526 4.126927 1.433269 12 O 3.562446 4.095468 5.178125 4.405213 2.311011 13 H 4.367584 5.362905 6.375022 4.823359 2.067984 14 H 4.106814 5.051573 6.049946 4.591869 2.071884 15 H 3.925373 3.410045 4.298393 5.007193 4.408114 16 O 4.654035 3.455962 3.662457 5.537685 6.237718 17 C 5.954915 4.729928 4.895659 6.868951 7.431440 18 C 6.047270 4.769648 4.856330 6.937072 7.631665 19 N 4.800248 3.608594 3.853219 5.713010 6.335356 20 C 5.000176 3.896080 3.993865 5.781922 6.611853 21 H 4.287956 3.390137 3.617125 5.035834 5.785927 22 H 5.939740 4.916099 5.072542 6.743300 7.336140 23 H 5.311241 4.115715 3.914226 5.952689 7.203787 24 H 6.872870 5.665608 5.834720 7.802683 8.260083 25 H 6.428893 5.070257 4.917767 7.210074 8.259115 26 H 6.346381 5.261163 5.609702 7.331149 7.492401 27 H 6.691429 5.424154 5.430465 7.533533 8.290731 28 H 3.967974 2.564387 2.280852 4.645322 6.098008 11 12 13 14 15 11 C 0.000000 12 O 1.430676 0.000000 13 H 1.089254 2.066965 0.000000 14 H 1.096173 2.071956 1.807425 0.000000 15 H 4.127571 2.802879 4.826894 4.591802 0.000000 16 O 6.489284 5.363441 7.136340 7.120197 2.951811 17 C 7.514770 6.269681 8.170926 8.058569 3.564713 18 C 7.725846 6.537745 8.527341 8.086373 3.809736 19 N 6.463274 5.367289 7.337508 6.758130 2.839192 20 C 6.819828 5.910285 7.804146 6.920033 3.785719 21 H 6.030984 5.271650 7.061188 6.045457 3.601608 22 H 7.383328 6.426008 8.369061 7.377164 4.272179 23 H 7.584629 6.760676 8.575142 7.714871 4.685805 24 H 8.195847 6.948068 8.993245 8.473070 4.196722 25 H 8.499624 7.393489 9.332995 8.856503 4.753375 26 H 7.377302 6.038249 7.955362 7.922724 3.337091 27 H 8.450002 7.229797 9.064996 9.047729 4.593517 28 H 6.663792 5.820501 7.494559 7.133472 3.794934 16 17 18 19 20 16 O 0.000000 17 C 1.435988 0.000000 18 C 2.345690 1.524860 0.000000 19 N 2.283281 2.308205 1.458206 0.000000 20 C 3.606681 3.659024 2.450019 1.451792 0.000000 21 H 4.032567 4.381003 3.381376 2.090381 1.090707 22 H 4.357380 4.105662 2.724735 2.087494 1.091228 23 H 3.916779 3.984478 2.748906 2.135421 1.104027 24 H 3.265498 2.197107 1.091643 2.114001 2.841892 25 H 2.871473 2.177983 1.104252 2.131765 2.662781 26 H 2.065755 1.093502 2.182141 2.823574 4.220134 27 H 2.071556 1.092083 2.194894 3.236682 4.463738 28 H 2.064742 2.897496 2.705316 2.122907 2.640801 21 22 23 24 25 21 H 0.000000 22 H 1.766554 0.000000 23 H 1.780041 1.778947 0.000000 24 H 3.800481 2.682203 3.276944 0.000000 25 H 3.677485 2.985635 2.497282 1.780408 0.000000 26 H 4.865541 4.506855 4.750426 2.417276 3.056676 27 H 5.260535 4.905993 4.577477 2.796663 2.396037 28 H 2.936692 3.664548 2.496367 3.752692 2.665436 26 27 28 26 H 0.000000 27 H 1.780011 0.000000 28 H 3.803093 3.381376 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 1.768373 0.450978 -0.390852 2 6 0 0.262848 0.485128 -0.313925 3 6 0 -0.438626 -0.682079 0.040287 4 6 0 -1.806457 -0.598605 0.086282 5 6 0 -2.486980 0.578483 -0.203202 6 6 0 -1.824621 1.729170 -0.554785 7 6 0 -0.423124 1.658052 -0.604368 8 1 0 0.138087 2.543380 -0.879508 9 1 0 -2.357954 2.641595 -0.785963 10 8 0 -3.840820 0.364461 -0.112371 11 6 0 -3.982437 -0.941014 0.462032 12 8 0 -2.713481 -1.594988 0.367670 13 1 0 -4.724498 -1.505179 -0.101471 14 1 0 -4.265325 -0.843449 1.516571 15 1 0 0.087522 -1.599466 0.265245 16 8 0 2.204803 -0.430280 -1.426888 17 6 0 3.388620 -1.115757 -0.990125 18 6 0 3.729129 -0.483808 0.355197 19 7 0 2.411245 -0.064399 0.817413 20 6 0 2.427222 0.866757 1.931143 21 1 0 1.405594 1.136012 2.202105 22 1 0 2.894058 0.392852 2.796161 23 1 0 2.982671 1.793070 1.702457 24 1 0 4.188295 -1.184480 1.055132 25 1 0 4.411400 0.374622 0.224905 26 1 0 3.162415 -2.181237 -0.893526 27 1 0 4.177008 -0.984553 -1.734353 28 1 0 2.134308 1.470249 -0.623036 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4610798 0.3259590 0.3131491 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 1007.4353666900 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= 1.89D-06 NBF= 483 NBsUse= 481 1.00D-06 EigRej= 7.40D-07 NBFU= 481 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385382/Gau-570433.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000910 0.000011 -0.000064 Ang= -0.10 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) = -707.584324844 A.U. after 8 cycles NFock= 8 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 0.000022306 0.000048609 -0.000043144 2 6 -0.000055581 -0.000043550 0.000027825 3 6 0.000021076 0.000010233 0.000008932 4 6 0.000021338 0.000014557 -0.000017582 5 6 -0.000023766 -0.000016993 -0.000001684 6 6 0.000004657 0.000001488 0.000016873 7 6 0.000026588 0.000005369 -0.000013243 8 1 -0.000001995 0.000001618 -0.000008611 9 1 0.000001451 0.000002229 0.000002312 10 8 -0.000001340 -0.000000413 -0.000008718 11 6 -0.000005191 0.000001023 0.000011823 12 8 0.000001938 -0.000001276 0.000002147 13 1 0.000001157 0.000001753 -0.000004483 14 1 -0.000000587 -0.000000354 -0.000002006 15 1 -0.000003783 0.000002286 0.000001744 16 8 0.000022130 0.000012377 0.000010111 17 6 0.000010326 -0.000020893 0.000021212 18 6 -0.000017273 0.000007561 0.000005418 19 7 -0.000010245 -0.000029319 -0.000005890 20 6 0.000001895 -0.000000036 -0.000010187 21 1 0.000000382 0.000003967 0.000001466 22 1 -0.000004947 0.000005967 0.000007853 23 1 0.000008355 -0.000005011 -0.000000845 24 1 -0.000000327 0.000000976 0.000001832 25 1 -0.000004737 0.000010018 0.000003924 26 1 -0.000000803 -0.000007956 -0.000001142 27 1 -0.000007187 0.000000670 -0.000006529 28 1 -0.000005839 -0.000004901 0.000000593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055581 RMS 0.000014796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026316 RMS 0.000006703 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 10 11 12 13 14 15 16 17 DE= -1.19D-06 DEPred=-9.43D-07 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.30D-02 DXNew= 2.0329D+00 6.8968D-02 Trust test= 1.26D+00 RLast= 2.30D-02 DXMaxT set to 1.21D+00 ITU= 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00120 0.00340 0.00497 0.00915 0.01483 Eigenvalues --- 0.01580 0.02048 0.02111 0.02159 0.02192 Eigenvalues --- 0.02228 0.02251 0.02299 0.02338 0.02742 Eigenvalues --- 0.03918 0.04481 0.05586 0.05909 0.06109 Eigenvalues --- 0.06469 0.07561 0.07652 0.08153 0.08201 Eigenvalues --- 0.08769 0.08900 0.10008 0.11176 0.11415 Eigenvalues --- 0.11716 0.11942 0.13635 0.15411 0.15906 Eigenvalues --- 0.15994 0.16012 0.16124 0.17076 0.18338 Eigenvalues --- 0.22314 0.22442 0.23246 0.23490 0.23755 Eigenvalues --- 0.24678 0.24857 0.26980 0.27775 0.32046 Eigenvalues --- 0.33851 0.34091 0.34262 0.34422 0.34437 Eigenvalues --- 0.34532 0.34688 0.34786 0.34873 0.34919 Eigenvalues --- 0.35097 0.35726 0.35740 0.35751 0.36667 Eigenvalues --- 0.37270 0.37482 0.39343 0.39955 0.42087 Eigenvalues --- 0.42626 0.43737 0.46519 0.46917 0.47278 Eigenvalues --- 0.48828 0.49513 0.49670 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.33487355D-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. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.22221 -0.14170 -0.08359 -0.02541 0.04734 RFO-DIIS coefs: -0.01886 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00078836 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84947 0.00001 -0.00005 0.00005 0.00000 2.84948 R2 2.69937 -0.00000 -0.00004 -0.00004 -0.00009 2.69928 R3 2.76366 -0.00002 -0.00006 -0.00004 -0.00011 2.76355 R4 2.09302 0.00001 0.00001 0.00003 0.00005 2.09307 R5 2.65902 0.00002 -0.00009 0.00012 0.00003 2.65905 R6 2.62574 -0.00003 0.00007 -0.00012 -0.00005 2.62570 R7 2.59109 -0.00001 0.00005 -0.00006 -0.00001 2.59108 R8 2.04321 -0.00000 0.00001 -0.00001 -0.00001 2.04320 R9 2.62695 0.00002 -0.00009 0.00011 0.00003 2.62698 R10 2.60114 0.00000 0.00001 -0.00001 0.00001 2.60114 R11 2.59548 -0.00001 0.00006 -0.00007 -0.00001 2.59547 R12 2.59584 -0.00001 0.00003 -0.00004 -0.00001 2.59583 R13 2.65351 0.00001 -0.00006 0.00007 0.00001 2.65352 R14 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04441 R15 2.04795 0.00000 -0.00002 0.00003 0.00001 2.04796 R16 2.70849 0.00000 -0.00000 0.00001 0.00001 2.70849 R17 2.70359 0.00000 0.00002 -0.00001 0.00001 2.70360 R18 2.05839 -0.00000 0.00000 -0.00001 -0.00001 2.05838 R19 2.07147 -0.00000 0.00000 -0.00001 -0.00000 2.07146 R20 2.71362 -0.00002 0.00003 -0.00005 -0.00002 2.71361 R21 2.88157 0.00002 0.00012 0.00009 0.00021 2.88178 R22 2.06642 -0.00000 -0.00003 -0.00000 -0.00004 2.06638 R23 2.06374 0.00001 0.00003 0.00000 0.00003 2.06377 R24 2.75561 -0.00002 0.00002 -0.00005 -0.00003 2.75558 R25 2.06291 -0.00000 -0.00001 0.00001 0.00000 2.06291 R26 2.08673 -0.00000 -0.00002 0.00001 -0.00001 2.08672 R27 2.74349 -0.00000 -0.00000 -0.00000 -0.00000 2.74349 R28 2.06114 0.00000 -0.00001 0.00002 0.00001 2.06115 R29 2.06212 0.00000 0.00000 0.00001 0.00001 2.06213 R30 2.08631 -0.00000 -0.00001 -0.00001 -0.00002 2.08629 A1 1.93481 -0.00001 -0.00014 0.00007 -0.00007 1.93474 A2 1.98748 0.00001 0.00006 0.00004 0.00010 1.98758 A3 1.89624 -0.00001 0.00009 -0.00015 -0.00006 1.89618 A4 1.82090 0.00001 -0.00013 0.00007 -0.00006 1.82084 A5 1.89100 -0.00000 0.00012 -0.00004 0.00008 1.89108 A6 1.93079 -0.00000 -0.00000 0.00002 0.00002 1.93081 A7 2.08496 -0.00002 -0.00008 -0.00005 -0.00013 2.08483 A8 2.09598 0.00001 0.00009 0.00000 0.00009 2.09607 A9 2.10219 0.00001 -0.00001 0.00005 0.00004 2.10223 A10 2.04347 -0.00000 0.00002 -0.00003 -0.00002 2.04345 A11 2.11018 0.00000 -0.00001 0.00003 0.00002 2.11019 A12 2.12954 0.00000 -0.00000 0.00000 0.00000 2.12954 A13 2.13284 -0.00001 0.00001 -0.00004 -0.00003 2.13281 A14 2.23973 0.00001 -0.00004 0.00007 0.00003 2.23976 A15 1.91020 -0.00000 0.00003 -0.00002 0.00000 1.91020 A16 2.12543 0.00001 -0.00003 0.00007 0.00004 2.12546 A17 1.91429 -0.00000 0.00001 -0.00003 -0.00001 1.91428 A18 2.24305 -0.00000 0.00001 -0.00004 -0.00002 2.24303 A19 2.03526 -0.00000 0.00003 -0.00004 -0.00002 2.03524 A20 2.12181 -0.00000 -0.00001 -0.00001 -0.00002 2.12179 A21 2.12611 0.00001 -0.00002 0.00005 0.00003 2.12614 A22 2.12718 -0.00000 -0.00002 0.00000 -0.00002 2.12716 A23 2.07947 -0.00001 0.00006 -0.00010 -0.00005 2.07942 A24 2.07654 0.00001 -0.00004 0.00010 0.00006 2.07660 A25 1.83982 0.00000 -0.00002 0.00003 0.00001 1.83983 A26 1.87788 0.00000 0.00001 -0.00001 -0.00001 1.87787 A27 1.90895 0.00000 -0.00001 0.00003 0.00002 1.90897 A28 1.90707 0.00000 0.00001 0.00001 0.00001 1.90708 A29 1.91068 -0.00000 0.00001 -0.00005 -0.00004 1.91064 A30 1.91032 -0.00000 -0.00001 0.00000 -0.00001 1.91031 A31 1.94762 0.00000 -0.00001 0.00003 0.00002 1.94764 A32 1.84114 -0.00000 -0.00003 0.00002 -0.00001 1.84113 A33 1.90262 -0.00001 -0.00004 -0.00005 -0.00010 1.90253 A34 1.82823 -0.00000 0.00009 0.00001 0.00010 1.82833 A35 1.89806 -0.00000 -0.00017 0.00003 -0.00014 1.89792 A36 1.90765 0.00000 0.00013 -0.00002 0.00010 1.90775 A37 1.95203 0.00001 0.00017 -0.00004 0.00013 1.95216 A38 1.97169 -0.00001 -0.00018 0.00001 -0.00017 1.97152 A39 1.90350 0.00000 -0.00004 0.00002 -0.00002 1.90348 A40 1.76913 -0.00000 0.00012 0.00002 0.00014 1.76927 A41 1.97535 0.00000 -0.00000 -0.00002 -0.00002 1.97533 A42 1.93483 0.00001 -0.00012 0.00012 -0.00000 1.93483 A43 1.94069 0.00000 -0.00005 0.00005 0.00000 1.94069 A44 1.95219 -0.00001 0.00006 -0.00012 -0.00005 1.95213 A45 1.89098 -0.00000 -0.00001 -0.00005 -0.00005 1.89092 A46 1.80982 -0.00000 -0.00004 -0.00005 -0.00009 1.80974 A47 1.99612 0.00001 0.00038 -0.00018 0.00020 1.99632 A48 2.00170 -0.00000 0.00026 -0.00011 0.00015 2.00185 A49 1.91623 0.00000 0.00001 -0.00001 -0.00001 1.91622 A50 1.91164 0.00001 -0.00006 0.00013 0.00007 1.91170 A51 1.96576 -0.00001 0.00017 -0.00015 0.00003 1.96578 A52 1.88703 -0.00001 0.00006 -0.00011 -0.00005 1.88698 A53 1.89187 0.00000 -0.00007 0.00007 -0.00000 1.89186 A54 1.88951 0.00000 -0.00011 0.00008 -0.00003 1.88948 D1 1.12346 0.00001 -0.00090 0.00032 -0.00059 1.12287 D2 -2.00686 0.00001 -0.00093 0.00018 -0.00076 -2.00762 D3 -0.92339 -0.00000 -0.00067 0.00015 -0.00052 -0.92391 D4 2.22948 -0.00000 -0.00070 0.00001 -0.00070 2.22878 D5 -3.08365 -0.00000 -0.00078 0.00022 -0.00057 -3.08422 D6 0.06921 -0.00000 -0.00081 0.00007 -0.00074 0.06847 D7 -2.48987 -0.00002 -0.00151 -0.00027 -0.00177 -2.49164 D8 -0.34347 -0.00001 -0.00160 -0.00014 -0.00173 -0.34520 D9 1.71408 -0.00000 -0.00161 -0.00010 -0.00171 1.71238 D10 2.77443 0.00000 0.00053 0.00023 0.00077 2.77520 D11 -1.31634 0.00000 0.00107 -0.00006 0.00102 -1.31533 D12 0.66274 0.00001 0.00076 0.00007 0.00084 0.66357 D13 2.85515 0.00000 0.00130 -0.00022 0.00108 2.85623 D14 -1.36730 0.00000 0.00069 0.00008 0.00077 -1.36653 D15 0.82511 -0.00000 0.00123 -0.00022 0.00102 0.82612 D16 -3.13387 -0.00000 -0.00005 -0.00019 -0.00024 -3.13411 D17 0.00851 0.00000 -0.00011 -0.00006 -0.00017 0.00834 D18 -0.00359 -0.00000 -0.00002 -0.00005 -0.00007 -0.00366 D19 3.13879 0.00000 -0.00008 0.00008 0.00000 3.13880 D20 3.13275 0.00000 0.00003 0.00024 0.00027 3.13302 D21 -0.00620 -0.00000 0.00008 0.00004 0.00012 -0.00607 D22 0.00254 0.00000 0.00000 0.00009 0.00010 0.00264 D23 -3.13641 -0.00000 0.00005 -0.00010 -0.00005 -3.13646 D24 0.00171 0.00000 0.00003 -0.00001 0.00001 0.00172 D25 3.10903 0.00000 -0.00004 0.00009 0.00005 3.10908 D26 -3.14068 -0.00000 0.00009 -0.00015 -0.00006 -3.14074 D27 -0.03336 -0.00000 0.00002 -0.00005 -0.00002 -0.03338 D28 0.00137 0.00000 -0.00001 0.00004 0.00002 0.00139 D29 3.11457 0.00000 -0.00007 0.00010 0.00003 3.11460 D30 -3.11171 -0.00000 0.00004 -0.00005 -0.00001 -3.11172 D31 0.00149 -0.00000 -0.00001 0.00001 -0.00000 0.00149 D32 3.00784 -0.00000 0.00006 -0.00012 -0.00006 3.00778 D33 -0.16451 -0.00000 -0.00000 -0.00003 -0.00003 -0.16454 D34 -0.00246 0.00000 -0.00000 0.00000 0.00000 -0.00246 D35 3.13419 0.00000 -0.00004 0.00009 0.00005 3.13424 D36 -3.10988 -0.00000 0.00006 -0.00007 -0.00001 -3.10989 D37 0.02677 0.00000 0.00002 0.00001 0.00004 0.02681 D38 0.16184 0.00000 0.00002 0.00001 0.00003 0.16188 D39 -3.01060 0.00000 -0.00003 0.00008 0.00004 -3.01056 D40 0.00052 -0.00000 0.00001 -0.00007 -0.00006 0.00046 D41 3.13948 0.00000 -0.00004 0.00013 0.00009 3.13956 D42 -3.13612 -0.00000 0.00004 -0.00015 -0.00011 -3.13623 D43 0.00283 0.00000 -0.00000 0.00004 0.00004 0.00287 D44 -0.26167 -0.00000 -0.00003 -0.00002 -0.00005 -0.26172 D45 -2.33568 0.00000 -0.00004 0.00003 -0.00001 -2.33569 D46 1.81087 -0.00000 -0.00003 -0.00003 -0.00006 1.81082 D47 0.26265 0.00000 0.00002 0.00003 0.00005 0.26270 D48 2.33556 0.00000 0.00002 0.00003 0.00005 2.33560 D49 -1.80780 -0.00000 0.00001 0.00003 0.00004 -1.80776 D50 -0.09363 0.00001 0.00176 0.00014 0.00191 -0.09173 D51 1.99579 0.00001 0.00193 0.00012 0.00205 1.99783 D52 -2.21101 0.00001 0.00186 0.00014 0.00200 -2.20901 D53 0.49093 -0.00000 -0.00124 -0.00009 -0.00134 0.48959 D54 2.57058 -0.00000 -0.00123 -0.00004 -0.00126 2.56932 D55 -1.58378 0.00000 -0.00133 -0.00002 -0.00135 -1.58513 D56 -1.56198 -0.00000 -0.00118 -0.00011 -0.00129 -1.56328 D57 0.51767 -0.00000 -0.00117 -0.00005 -0.00122 0.51645 D58 2.64650 0.00000 -0.00127 -0.00004 -0.00131 2.64519 D59 2.56557 -0.00000 -0.00113 -0.00011 -0.00124 2.56433 D60 -1.63796 -0.00000 -0.00111 -0.00005 -0.00117 -1.63913 D61 0.49087 0.00000 -0.00121 -0.00004 -0.00125 0.48962 D62 -0.70139 0.00000 0.00030 0.00005 0.00035 -0.70105 D63 -2.89023 -0.00000 -0.00032 0.00038 0.00007 -2.89017 D64 -2.80566 0.00000 0.00026 0.00004 0.00029 -2.80537 D65 1.28868 -0.00000 -0.00036 0.00037 0.00001 1.28870 D66 1.36082 0.00001 0.00025 0.00015 0.00040 1.36122 D67 -0.82802 0.00000 -0.00037 0.00048 0.00012 -0.82790 D68 1.04092 -0.00000 -0.00011 0.00011 -0.00001 1.04091 D69 3.11046 -0.00000 -0.00007 0.00004 -0.00004 3.11043 D70 -1.06900 0.00000 -0.00014 0.00013 -0.00001 -1.06901 D71 3.12875 -0.00000 0.00034 -0.00019 0.00015 3.12890 D72 -1.08489 -0.00000 0.00038 -0.00026 0.00012 -1.08478 D73 1.01883 0.00000 0.00031 -0.00017 0.00014 1.01897 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.004835 0.001800 NO RMS Displacement 0.000788 0.001200 YES Predicted change in Energy=-6.485745D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.245117 -0.182301 -0.118934 2 6 0 -0.135727 -0.213746 1.384643 3 6 0 0.943456 0.434192 2.013524 4 6 0 1.000134 0.367286 3.381860 5 6 0 0.043450 -0.308269 4.130771 6 6 0 -1.016519 -0.951141 3.539519 7 6 0 -1.087512 -0.889322 2.138498 8 1 0 -1.907330 -1.385045 1.631903 9 1 0 -1.755437 -1.481553 4.125239 10 8 0 0.367534 -0.241195 5.463962 11 6 0 1.451386 0.693042 5.546017 12 8 0 1.961220 0.881260 4.222576 13 1 0 2.234774 0.282746 6.181962 14 1 0 1.077171 1.648195 5.932330 15 1 0 1.689666 0.959841 1.433963 16 8 0 0.850811 -0.871059 -0.722984 17 6 0 1.240306 -0.174321 -1.916668 18 6 0 0.204632 0.933749 -2.075081 19 7 0 -0.185307 1.163157 -0.688849 20 6 0 -1.400482 1.939621 -0.521080 21 1 0 -1.623656 2.051460 0.540681 22 1 0 -1.258691 2.935225 -0.944709 23 1 0 -2.272729 1.475231 -1.013406 24 1 0 0.611501 1.840895 -2.525889 25 1 0 -0.646273 0.591593 -2.690101 26 1 0 2.247673 0.227192 -1.776291 27 1 0 1.248564 -0.872898 -2.756075 28 1 0 -1.183100 -0.690714 -0.416404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507879 0.000000 3 C 2.517965 1.407108 0.000000 4 C 3.756095 2.369948 1.371143 0.000000 5 C 4.261353 2.753590 2.417435 1.390139 0.000000 6 C 3.817126 2.441932 2.844171 2.414538 1.373462 7 C 2.511076 1.389458 2.427373 2.735558 2.363440 8 H 2.697216 2.138143 3.403269 3.819209 3.348034 9 H 4.688510 3.426611 3.925996 3.400587 2.147701 10 O 5.616719 4.110337 3.562773 2.259553 1.373655 11 C 5.977961 4.545132 3.578198 2.234574 2.233345 12 O 4.984756 3.694603 2.472979 1.376466 2.258595 13 H 6.787298 5.374016 4.366499 3.061381 3.059180 14 H 6.458867 5.061562 4.104720 2.855094 2.853410 15 H 2.731183 2.170668 1.081216 2.149623 3.404542 16 O 1.428399 2.418142 3.033272 4.290168 4.952525 17 C 2.332037 3.576825 3.988085 5.331550 6.166192 18 C 2.296596 3.660912 4.184747 5.543637 6.330970 19 N 1.462408 2.489516 3.017999 4.313856 5.044419 20 C 2.449315 3.141397 3.766243 4.844393 5.364482 21 H 2.706501 2.838549 3.372668 4.218177 4.608287 22 H 3.380562 4.074671 4.455980 5.515052 6.162493 23 H 2.767436 3.629058 4.537611 5.590844 5.916765 24 H 3.258919 4.480197 4.763957 6.101153 7.018028 25 H 2.714911 4.184826 4.967505 6.295211 6.914461 26 H 3.021344 3.983281 4.013294 5.308720 6.327614 27 H 3.108460 4.415461 4.954862 6.266899 7.014254 28 H 1.107603 2.137349 3.419387 4.506960 4.725198 6 7 8 9 10 6 C 0.000000 7 C 1.404180 0.000000 8 H 2.149608 1.083735 0.000000 9 H 1.081853 2.178073 2.499823 0.000000 10 O 2.474491 3.687267 4.600878 2.799584 0.000000 11 C 3.580493 4.534431 5.560550 4.126886 1.433271 12 O 3.562469 4.095499 5.178166 4.405212 2.311012 13 H 4.367595 5.362922 6.375076 4.823343 2.067999 14 H 4.106779 5.051536 6.049915 4.591794 2.071895 15 H 3.925386 3.410057 4.298378 5.007206 4.408108 16 O 4.654274 3.456227 3.662925 5.538095 6.237675 17 C 5.955391 4.730152 4.895490 6.869351 7.432355 18 C 6.047127 4.769430 4.855812 6.936824 7.631788 19 N 4.800027 3.608398 3.852867 5.712727 6.335212 20 C 4.999239 3.895411 3.993198 5.780892 6.610792 21 H 4.286870 3.389494 3.616739 5.034740 5.784445 22 H 5.938921 4.915549 5.071921 6.742333 7.335210 23 H 5.309846 4.114650 3.913100 5.951121 7.202319 24 H 6.872779 5.665442 5.834247 7.802472 8.260287 25 H 6.428474 5.069829 4.917020 7.209511 8.258940 26 H 6.348327 5.262664 5.610628 7.332991 7.495037 27 H 6.691131 5.423501 5.429209 7.533059 8.291217 28 H 3.967984 2.564392 2.280826 4.645377 6.097970 11 12 13 14 15 11 C 0.000000 12 O 1.430682 0.000000 13 H 1.089250 2.066941 0.000000 14 H 1.096172 2.071953 1.807433 0.000000 15 H 4.127584 2.802906 4.826914 4.591763 0.000000 16 O 6.489028 5.363040 7.136169 7.119768 2.950982 17 C 7.515886 6.270908 8.172252 8.059464 3.565807 18 C 7.726155 6.538260 8.527839 8.086432 3.810432 19 N 6.463229 5.367415 7.337572 6.757894 2.839576 20 C 6.818855 5.909606 7.803275 6.918829 3.785654 21 H 6.029475 5.270394 7.059737 6.043755 3.601067 22 H 7.382508 6.425530 8.368356 7.376067 4.272356 23 H 7.583329 6.759781 8.573968 7.713300 4.685703 24 H 8.196258 6.948700 8.993861 8.473220 4.197514 25 H 8.499653 7.393784 9.333238 8.856240 4.753958 26 H 7.380196 6.041215 7.958458 7.925413 3.339742 27 H 8.450920 7.230942 9.066236 9.048407 4.594554 28 H 6.663765 5.820480 7.494526 7.133425 3.794862 16 17 18 19 20 16 O 0.000000 17 C 1.435978 0.000000 18 C 2.345857 1.524971 0.000000 19 N 2.283143 2.308411 1.458190 0.000000 20 C 3.606801 3.659260 2.450120 1.451790 0.000000 21 H 4.032488 4.381204 3.381438 2.090376 1.090711 22 H 4.357403 4.105967 2.724878 2.087544 1.091234 23 H 3.917388 3.984762 2.749123 2.135430 1.104019 24 H 3.265339 2.197190 1.091643 2.113989 2.842021 25 H 2.872310 2.178074 1.104246 2.131709 2.662830 26 H 2.065632 1.093483 2.182319 2.824527 4.221020 27 H 2.071635 1.092100 2.194885 3.236500 4.463509 28 H 2.064779 2.896610 2.704790 2.122888 2.641377 21 22 23 24 25 21 H 0.000000 22 H 1.766528 0.000000 23 H 1.780034 1.778925 0.000000 24 H 3.800541 2.682407 3.277209 0.000000 25 H 3.677559 2.985642 2.497496 1.780369 0.000000 26 H 4.866570 4.507722 4.751172 2.417229 3.056593 27 H 5.260239 4.906034 4.577130 2.797054 2.395724 28 H 2.937621 3.665003 2.497002 3.752275 2.664994 26 27 28 26 H 0.000000 27 H 1.779998 0.000000 28 H 3.802900 3.379385 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 1.768373 0.450371 -0.391139 2 6 0 0.262841 0.484778 -0.314412 3 6 0 -0.438708 -0.682315 0.040095 4 6 0 -1.806520 -0.598686 0.086218 5 6 0 -2.486916 0.578450 -0.203434 6 6 0 -1.824483 1.728991 -0.555336 7 6 0 -0.422997 1.657694 -0.605078 8 1 0 0.138353 2.542891 -0.880387 9 1 0 -2.357766 2.641426 -0.786589 10 8 0 -3.840769 0.364625 -0.112385 11 6 0 -3.982497 -0.940694 0.462353 12 8 0 -2.713650 -1.594884 0.367932 13 1 0 -4.724706 -1.504906 -0.100902 14 1 0 -4.265188 -0.842849 1.516916 15 1 0 0.087369 -1.599695 0.265230 16 8 0 2.204706 -0.431862 -1.426322 17 6 0 3.389725 -1.115313 -0.989679 18 6 0 3.729348 -0.482922 0.355785 19 7 0 2.411146 -0.064043 0.817522 20 6 0 2.426141 0.867355 1.931060 21 1 0 1.404239 1.135967 2.201642 22 1 0 2.892993 0.393994 2.796376 23 1 0 2.981028 1.793997 1.702385 24 1 0 4.188636 -1.183243 1.055992 25 1 0 4.411243 0.375824 0.225647 26 1 0 3.165274 -2.181167 -0.893335 27 1 0 4.177958 -0.982662 -1.733840 28 1 0 2.134404 1.469437 -0.624181 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4612199 0.3259483 0.3131469 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 1007.4358480792 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= 1.89D-06 NBF= 483 NBsUse= 481 1.00D-06 EigRej= 7.41D-07 NBFU= 481 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385382/Gau-570433.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000179 0.000038 -0.000020 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -707.584324939 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003893 0.000010954 -0.000013053 2 6 -0.000018971 -0.000016540 0.000010582 3 6 0.000011959 0.000010713 0.000015126 4 6 0.000013121 0.000009204 -0.000013048 5 6 -0.000013654 -0.000011467 0.000000926 6 6 0.000006194 0.000001242 0.000013207 7 6 0.000010484 0.000005329 -0.000015430 8 1 0.000000508 -0.000000217 -0.000000657 9 1 0.000001198 -0.000000406 0.000000217 10 8 0.000001703 0.000001745 -0.000001272 11 6 -0.000002772 -0.000001342 0.000003096 12 8 -0.000004280 -0.000003941 -0.000001021 13 1 -0.000000853 0.000000393 -0.000000179 14 1 -0.000001851 -0.000000655 -0.000000376 15 1 -0.000003008 -0.000000012 -0.000002497 16 8 0.000010036 0.000012366 0.000009077 17 6 -0.000001539 -0.000008411 0.000012083 18 6 -0.000016173 0.000010796 -0.000000447 19 7 0.000019377 -0.000008861 0.000005863 20 6 -0.000000315 -0.000008521 -0.000013964 21 1 0.000001788 -0.000000946 -0.000001449 22 1 0.000003050 -0.000000907 0.000004069 23 1 0.000003364 -0.000008091 -0.000004491 24 1 0.000000563 -0.000000310 0.000001464 25 1 -0.000005266 0.000005800 0.000000660 26 1 -0.000000229 -0.000002787 -0.000000613 27 1 -0.000003486 0.000003553 -0.000004899 28 1 -0.000007055 0.000001320 -0.000002970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019377 RMS 0.000007684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018812 RMS 0.000004890 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 10 11 12 13 14 15 16 17 18 DE= -9.44D-08 DEPred=-6.49D-08 R= 1.46D+00 Trust test= 1.46D+00 RLast= 6.64D-03 DXMaxT set to 1.21D+00 ITU= 0 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00122 0.00261 0.00421 0.00908 0.01482 Eigenvalues --- 0.01583 0.02055 0.02111 0.02157 0.02190 Eigenvalues --- 0.02228 0.02251 0.02299 0.02338 0.02767 Eigenvalues --- 0.03936 0.04466 0.05590 0.05912 0.06082 Eigenvalues --- 0.06494 0.07562 0.07653 0.08054 0.08196 Eigenvalues --- 0.08783 0.08934 0.10005 0.11152 0.11386 Eigenvalues --- 0.11721 0.11941 0.13377 0.15419 0.15825 Eigenvalues --- 0.15991 0.16041 0.16101 0.17051 0.17738 Eigenvalues --- 0.22296 0.22398 0.23137 0.23444 0.23750 Eigenvalues --- 0.24679 0.24891 0.26531 0.27043 0.31953 Eigenvalues --- 0.33806 0.34088 0.34320 0.34391 0.34456 Eigenvalues --- 0.34486 0.34686 0.34794 0.34861 0.34918 Eigenvalues --- 0.35159 0.35710 0.35730 0.35751 0.36494 Eigenvalues --- 0.37219 0.37437 0.39296 0.39883 0.42027 Eigenvalues --- 0.42470 0.43179 0.46670 0.46933 0.47766 Eigenvalues --- 0.48835 0.49434 0.49650 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-4.79187797D-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. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.60303 -0.47291 -0.22030 0.09018 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00050664 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84948 0.00001 0.00005 -0.00001 0.00004 2.84952 R2 2.69928 -0.00000 -0.00002 -0.00002 -0.00003 2.69925 R3 2.76355 -0.00001 -0.00015 0.00004 -0.00010 2.76345 R4 2.09307 0.00001 0.00004 0.00000 0.00004 2.09311 R5 2.65905 0.00001 0.00001 0.00004 0.00005 2.65910 R6 2.62570 -0.00001 -0.00002 -0.00003 -0.00005 2.62565 R7 2.59108 -0.00001 0.00002 -0.00003 -0.00001 2.59107 R8 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R9 2.62698 0.00001 -0.00001 0.00005 0.00003 2.62702 R10 2.60114 -0.00000 0.00001 -0.00002 -0.00001 2.60114 R11 2.59547 -0.00001 0.00000 -0.00003 -0.00002 2.59544 R12 2.59583 -0.00000 0.00001 -0.00001 -0.00000 2.59583 R13 2.65352 0.00001 -0.00002 0.00004 0.00002 2.65353 R14 2.04441 -0.00000 0.00000 -0.00000 -0.00000 2.04440 R15 2.04796 -0.00000 0.00000 0.00000 0.00000 2.04797 R16 2.70849 -0.00000 -0.00000 -0.00001 -0.00001 2.70848 R17 2.70360 0.00000 0.00003 -0.00002 0.00002 2.70362 R18 2.05838 -0.00000 -0.00001 0.00000 -0.00000 2.05838 R19 2.07146 -0.00000 -0.00000 0.00000 -0.00000 2.07146 R20 2.71361 -0.00000 -0.00003 -0.00001 -0.00004 2.71356 R21 2.88178 0.00000 0.00014 -0.00003 0.00010 2.88188 R22 2.06638 -0.00000 -0.00002 0.00000 -0.00002 2.06637 R23 2.06377 0.00000 0.00002 -0.00000 0.00002 2.06379 R24 2.75558 -0.00002 -0.00002 0.00003 0.00001 2.75559 R25 2.06291 -0.00000 0.00001 -0.00002 -0.00000 2.06291 R26 2.08672 0.00000 -0.00000 -0.00000 -0.00001 2.08671 R27 2.74349 -0.00002 -0.00001 0.00000 -0.00001 2.74347 R28 2.06115 -0.00000 0.00000 0.00000 0.00000 2.06115 R29 2.06213 -0.00000 0.00001 -0.00001 0.00000 2.06213 R30 2.08629 0.00000 -0.00000 -0.00000 -0.00001 2.08629 A1 1.93474 -0.00000 -0.00011 -0.00000 -0.00011 1.93463 A2 1.98758 0.00001 0.00007 0.00001 0.00008 1.98765 A3 1.89618 -0.00000 -0.00001 0.00001 -0.00000 1.89617 A4 1.82084 -0.00000 -0.00001 -0.00002 -0.00004 1.82080 A5 1.89108 0.00000 -0.00000 0.00007 0.00007 1.89114 A6 1.93081 -0.00000 0.00006 -0.00005 0.00001 1.93081 A7 2.08483 -0.00000 -0.00012 0.00007 -0.00006 2.08477 A8 2.09607 -0.00000 0.00011 -0.00008 0.00003 2.09610 A9 2.10223 0.00000 0.00001 0.00001 0.00002 2.10226 A10 2.04345 -0.00000 -0.00000 -0.00001 -0.00001 2.04344 A11 2.11019 -0.00000 0.00003 -0.00005 -0.00002 2.11017 A12 2.12954 0.00000 -0.00003 0.00006 0.00003 2.12957 A13 2.13281 -0.00000 -0.00002 0.00000 -0.00002 2.13279 A14 2.23976 0.00001 0.00002 0.00001 0.00004 2.23979 A15 1.91020 -0.00000 0.00000 -0.00001 -0.00001 1.91019 A16 2.12546 0.00000 0.00002 0.00001 0.00003 2.12549 A17 1.91428 -0.00000 0.00001 -0.00001 -0.00000 1.91428 A18 2.24303 -0.00000 -0.00003 0.00000 -0.00003 2.24301 A19 2.03524 -0.00000 -0.00000 -0.00001 -0.00001 2.03523 A20 2.12179 -0.00000 -0.00003 0.00001 -0.00002 2.12177 A21 2.12614 0.00000 0.00003 -0.00000 0.00002 2.12617 A22 2.12716 0.00000 -0.00001 -0.00000 -0.00001 2.12716 A23 2.07942 -0.00000 -0.00004 0.00001 -0.00002 2.07940 A24 2.07660 0.00000 0.00004 -0.00001 0.00003 2.07663 A25 1.83983 0.00000 -0.00001 0.00001 0.00000 1.83983 A26 1.87787 0.00000 -0.00000 -0.00000 -0.00001 1.87787 A27 1.90897 -0.00000 0.00001 -0.00000 0.00001 1.90898 A28 1.90708 -0.00000 0.00001 -0.00001 -0.00000 1.90708 A29 1.91064 -0.00000 -0.00002 0.00001 -0.00001 1.91063 A30 1.91031 0.00000 -0.00001 0.00001 -0.00000 1.91030 A31 1.94764 0.00000 0.00002 -0.00000 0.00002 1.94765 A32 1.84113 0.00000 -0.00002 0.00002 -0.00000 1.84113 A33 1.90253 -0.00000 -0.00002 -0.00001 -0.00003 1.90249 A34 1.82833 0.00000 0.00006 0.00000 0.00007 1.82840 A35 1.89792 -0.00000 -0.00007 0.00000 -0.00006 1.89786 A36 1.90775 0.00000 0.00008 0.00001 0.00009 1.90784 A37 1.95216 0.00000 0.00007 -0.00000 0.00006 1.95223 A38 1.97152 -0.00001 -0.00012 -0.00002 -0.00014 1.97138 A39 1.90348 0.00000 -0.00002 0.00001 -0.00002 1.90347 A40 1.76927 -0.00001 0.00009 -0.00001 0.00008 1.76935 A41 1.97533 0.00000 -0.00003 0.00001 -0.00002 1.97531 A42 1.93483 0.00001 0.00001 0.00000 0.00001 1.93483 A43 1.94069 0.00000 0.00001 -0.00002 -0.00001 1.94068 A44 1.95213 -0.00000 -0.00001 -0.00002 -0.00003 1.95211 A45 1.89092 -0.00000 -0.00007 0.00004 -0.00003 1.89089 A46 1.80974 0.00001 0.00007 -0.00007 -0.00000 1.80973 A47 1.99632 -0.00000 0.00016 -0.00015 0.00002 1.99633 A48 2.00185 -0.00002 0.00007 -0.00014 -0.00007 2.00178 A49 1.91622 -0.00000 0.00002 -0.00001 0.00001 1.91623 A50 1.91170 -0.00000 0.00006 -0.00006 -0.00000 1.91170 A51 1.96578 -0.00001 0.00001 -0.00002 -0.00001 1.96578 A52 1.88698 0.00000 -0.00002 -0.00001 -0.00004 1.88694 A53 1.89186 0.00001 -0.00004 0.00005 0.00002 1.89188 A54 1.88948 0.00001 -0.00004 0.00005 0.00001 1.88949 D1 1.12287 0.00000 0.00021 0.00006 0.00027 1.12314 D2 -2.00762 0.00000 0.00027 0.00008 0.00035 -2.00727 D3 -0.92391 0.00000 0.00026 0.00009 0.00034 -0.92357 D4 2.22878 0.00000 0.00032 0.00011 0.00043 2.22921 D5 -3.08422 0.00000 0.00014 0.00014 0.00028 -3.08394 D6 0.06847 0.00000 0.00020 0.00017 0.00036 0.06884 D7 -2.49164 -0.00001 -0.00076 -0.00014 -0.00090 -2.49255 D8 -0.34520 -0.00000 -0.00074 -0.00015 -0.00090 -0.34610 D9 1.71238 -0.00000 -0.00068 -0.00020 -0.00087 1.71150 D10 2.77520 0.00000 0.00010 0.00014 0.00024 2.77544 D11 -1.31533 -0.00001 0.00035 -0.00018 0.00017 -1.31516 D12 0.66357 0.00001 0.00021 0.00016 0.00036 0.66394 D13 2.85623 -0.00001 0.00045 -0.00016 0.00029 2.85652 D14 -1.36653 0.00001 0.00019 0.00012 0.00030 -1.36623 D15 0.82612 -0.00001 0.00043 -0.00020 0.00023 0.82635 D16 -3.13411 0.00000 0.00005 0.00006 0.00011 -3.13399 D17 0.00834 0.00000 0.00011 0.00001 0.00012 0.00846 D18 -0.00366 0.00000 -0.00001 0.00004 0.00003 -0.00363 D19 3.13880 0.00000 0.00005 -0.00002 0.00004 3.13883 D20 3.13302 -0.00000 -0.00005 -0.00007 -0.00012 3.13290 D21 -0.00607 -0.00000 -0.00007 -0.00004 -0.00011 -0.00619 D22 0.00264 -0.00000 0.00002 -0.00005 -0.00003 0.00261 D23 -3.13646 -0.00000 -0.00001 -0.00002 -0.00003 -3.13648 D24 0.00172 -0.00000 -0.00000 -0.00000 -0.00001 0.00171 D25 3.10908 -0.00000 0.00001 -0.00001 0.00000 3.10908 D26 -3.14074 0.00000 -0.00007 0.00005 -0.00002 -3.14076 D27 -0.03338 0.00000 -0.00005 0.00005 -0.00000 -0.03339 D28 0.00139 -0.00000 0.00001 -0.00002 -0.00001 0.00138 D29 3.11460 0.00000 0.00003 -0.00001 0.00002 3.11462 D30 -3.11172 -0.00000 -0.00001 -0.00002 -0.00002 -3.11174 D31 0.00149 0.00000 0.00002 -0.00001 0.00001 0.00150 D32 3.00778 -0.00000 -0.00006 -0.00000 -0.00006 3.00772 D33 -0.16454 -0.00000 -0.00004 -0.00001 -0.00005 -0.16458 D34 -0.00246 0.00000 0.00001 0.00001 0.00001 -0.00245 D35 3.13424 0.00000 0.00005 -0.00002 0.00004 3.13428 D36 -3.10989 -0.00000 -0.00003 -0.00001 -0.00003 -3.10992 D37 0.02681 -0.00000 0.00002 -0.00003 -0.00001 0.02680 D38 0.16188 0.00000 0.00002 0.00001 0.00003 0.16191 D39 -3.01056 0.00000 0.00005 0.00002 0.00007 -3.01049 D40 0.00046 0.00000 -0.00002 0.00003 0.00001 0.00047 D41 3.13956 -0.00000 0.00001 -0.00000 0.00000 3.13957 D42 -3.13623 0.00000 -0.00006 0.00005 -0.00001 -3.13624 D43 0.00287 -0.00000 -0.00004 0.00002 -0.00002 0.00285 D44 -0.26172 -0.00000 -0.00004 -0.00002 -0.00006 -0.26178 D45 -2.33569 -0.00000 -0.00002 -0.00003 -0.00005 -2.33574 D46 1.81082 -0.00000 -0.00005 -0.00002 -0.00007 1.81075 D47 0.26270 0.00000 0.00005 0.00002 0.00007 0.26277 D48 2.33560 0.00000 0.00005 0.00002 0.00007 2.33567 D49 -1.80776 0.00000 0.00005 0.00003 0.00008 -1.80768 D50 -0.09173 0.00000 0.00097 0.00008 0.00105 -0.09068 D51 1.99783 0.00000 0.00105 0.00008 0.00113 1.99896 D52 -2.20901 0.00001 0.00103 0.00009 0.00112 -2.20789 D53 0.48959 -0.00000 -0.00084 0.00003 -0.00080 0.48879 D54 2.56932 -0.00000 -0.00078 0.00001 -0.00077 2.56854 D55 -1.58513 0.00000 -0.00088 0.00006 -0.00082 -1.58594 D56 -1.56328 -0.00000 -0.00083 0.00003 -0.00080 -1.56408 D57 0.51645 -0.00000 -0.00077 0.00000 -0.00077 0.51568 D58 2.64519 0.00000 -0.00087 0.00006 -0.00081 2.64438 D59 2.56433 -0.00000 -0.00076 0.00004 -0.00072 2.56361 D60 -1.63913 -0.00000 -0.00071 0.00001 -0.00069 -1.63982 D61 0.48962 0.00000 -0.00081 0.00007 -0.00074 0.48888 D62 -0.70105 -0.00000 0.00039 -0.00011 0.00028 -0.70077 D63 -2.89017 0.00000 0.00009 0.00021 0.00030 -2.88986 D64 -2.80537 -0.00000 0.00036 -0.00010 0.00026 -2.80511 D65 1.28870 0.00000 0.00006 0.00022 0.00028 1.28898 D66 1.36122 0.00000 0.00044 -0.00012 0.00032 1.36154 D67 -0.82790 0.00001 0.00014 0.00020 0.00034 -0.82756 D68 1.04091 -0.00000 -0.00018 0.00016 -0.00001 1.04090 D69 3.11043 -0.00000 -0.00016 0.00011 -0.00005 3.11038 D70 -1.06901 -0.00000 -0.00015 0.00012 -0.00004 -1.06905 D71 3.12890 -0.00000 0.00010 -0.00015 -0.00005 3.12884 D72 -1.08478 -0.00000 0.00012 -0.00021 -0.00009 -1.08487 D73 1.01897 -0.00000 0.00012 -0.00020 -0.00008 1.01889 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002640 0.001800 NO RMS Displacement 0.000507 0.001200 YES Predicted change in Energy=-2.336394D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.244965 -0.182129 -0.118898 2 6 0 -0.135686 -0.213647 1.384706 3 6 0 0.943301 0.434600 2.013660 4 6 0 1.000012 0.367530 3.381980 5 6 0 0.043537 -0.308468 4.130792 6 6 0 -1.016218 -0.951605 3.539474 7 6 0 -1.087238 -0.889619 2.138453 8 1 0 -1.906889 -1.385530 1.631768 9 1 0 -1.754956 -1.482315 4.125149 10 8 0 0.367568 -0.241451 5.463997 11 6 0 1.451055 0.693184 5.546201 12 8 0 1.960895 0.881711 4.222797 13 1 0 2.234569 0.283131 6.182144 14 1 0 1.076449 1.648161 5.932568 15 1 0 1.689302 0.960585 1.434138 16 8 0 0.851074 -0.870852 -0.722746 17 6 0 1.239927 -0.174772 -1.916996 18 6 0 0.204628 0.933764 -2.075123 19 7 0 -0.185063 1.163258 -0.688830 20 6 0 -1.400126 1.939871 -0.520984 21 1 0 -1.623212 2.051764 0.540791 22 1 0 -1.258229 2.935462 -0.944608 23 1 0 -2.272456 1.475589 -1.013256 24 1 0 0.611791 1.840779 -2.525929 25 1 0 -0.646507 0.592025 -2.690048 26 1 0 2.247607 0.226251 -1.777542 27 1 0 1.247167 -0.873603 -2.756214 28 1 0 -1.182937 -0.690553 -0.416466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507899 0.000000 3 C 2.517962 1.407132 0.000000 4 C 3.756093 2.369954 1.371136 0.000000 5 C 4.261344 2.753561 2.417431 1.390157 0.000000 6 C 3.817147 2.441914 2.844185 2.414560 1.373449 7 C 2.511095 1.389433 2.427390 2.735580 2.363430 8 H 2.697220 2.138109 3.403278 3.819232 3.348036 9 H 4.688549 3.426599 3.926009 3.400599 2.147679 10 O 5.616710 4.110310 3.562771 2.259565 1.373654 11 C 5.977960 4.545122 3.578201 2.234579 2.233338 12 O 4.984765 3.694621 2.472992 1.376463 2.258596 13 H 6.787317 5.374040 4.366528 3.061400 3.059192 14 H 6.458818 5.061487 4.104667 2.855058 2.853367 15 H 2.731136 2.170679 1.081214 2.149634 3.404553 16 O 1.428382 2.418051 3.033254 4.290053 4.952295 17 C 2.331977 3.577019 3.988657 5.332054 6.166438 18 C 2.296556 3.660981 4.184848 5.543756 6.331072 19 N 1.462353 2.489549 3.017880 4.313824 5.044500 20 C 2.449276 3.141353 3.765888 4.844177 5.364532 21 H 2.706479 2.838487 3.372173 4.217855 4.608346 22 H 3.380513 4.074640 4.455603 5.514825 6.162577 23 H 2.767422 3.628984 4.537287 5.590612 5.916748 24 H 3.258832 4.480229 4.763938 6.101194 7.018127 25 H 2.715026 4.184933 4.967610 6.295312 6.914543 26 H 3.021719 3.984145 4.014702 5.310096 6.328685 27 H 3.108059 4.415319 4.955344 6.267290 7.014196 28 H 1.107626 2.137380 3.419411 4.506995 4.725228 6 7 8 9 10 6 C 0.000000 7 C 1.404189 0.000000 8 H 2.149635 1.083736 0.000000 9 H 1.081852 2.178095 2.499880 0.000000 10 O 2.474464 3.687252 4.600875 2.799530 0.000000 11 C 3.580464 4.534418 5.560542 4.126827 1.433264 12 O 3.562468 4.095512 5.178182 4.405191 2.311009 13 H 4.367596 5.362945 6.375110 4.823312 2.067998 14 H 4.106694 5.051453 6.049832 4.591677 2.071884 15 H 3.925398 3.410057 4.298360 5.007217 4.408133 16 O 4.654011 3.455990 3.662648 5.537813 6.237445 17 C 5.955395 4.730050 4.895111 6.869244 7.432666 18 C 6.047213 4.769473 4.855788 6.936915 7.631907 19 N 4.800210 3.608566 3.853074 5.712969 6.335289 20 C 4.999534 3.895705 3.993675 5.781333 6.610817 21 H 4.287280 3.389915 3.617415 5.035345 5.784461 22 H 5.939264 4.915867 5.072420 6.742843 7.335271 23 H 5.310062 4.114877 3.913539 5.951488 7.202274 24 H 6.872913 5.665530 5.834318 7.802646 8.260402 25 H 6.428563 5.069905 4.917050 7.209609 8.259024 26 H 6.349059 5.263209 5.610799 7.333585 7.496211 27 H 6.690641 5.422866 5.428124 7.532359 8.291271 28 H 3.968048 2.564449 2.280869 4.645467 6.098000 11 12 13 14 15 11 C 0.000000 12 O 1.430692 0.000000 13 H 1.089248 2.066939 0.000000 14 H 1.096170 2.071957 1.807439 0.000000 15 H 4.127630 2.802963 4.826989 4.591756 0.000000 16 O 6.488905 5.362982 7.136052 7.119651 2.951091 17 C 7.516465 6.271603 8.172824 8.060116 3.566661 18 C 7.726321 6.538423 8.527980 8.086628 3.810497 19 N 6.463239 5.367353 7.337542 6.757917 2.839245 20 C 6.818665 5.909282 7.803058 6.918587 3.784979 21 H 6.029178 5.269915 7.059419 6.043370 3.600206 22 H 7.382319 6.425163 8.368099 7.375867 4.271593 23 H 7.583085 6.759453 8.573740 7.712938 4.685135 24 H 8.196379 6.948754 8.993898 8.473439 4.197368 25 H 8.499753 7.393909 9.333370 8.856269 4.754024 26 H 7.381716 6.042838 7.959899 7.927120 3.341532 27 H 8.451419 7.231675 9.066820 9.048943 4.595517 28 H 6.663786 5.820520 7.494602 7.133347 3.794832 16 17 18 19 20 16 O 0.000000 17 C 1.435955 0.000000 18 C 2.345945 1.525025 0.000000 19 N 2.283054 2.308531 1.458196 0.000000 20 C 3.606768 3.659296 2.450068 1.451784 0.000000 21 H 4.032406 4.381295 3.381409 2.090378 1.090712 22 H 4.357339 4.106078 2.724850 2.087537 1.091235 23 H 3.917477 3.984630 2.749015 2.135419 1.104016 24 H 3.265221 2.197225 1.091642 2.113988 2.842083 25 H 2.872809 2.178123 1.104242 2.131693 2.662606 26 H 2.065558 1.093474 2.182405 2.825095 4.221538 27 H 2.071687 1.092110 2.194846 3.236382 4.463188 28 H 2.064828 2.896186 2.704605 2.122864 2.641444 21 22 23 24 25 21 H 0.000000 22 H 1.766506 0.000000 23 H 1.780044 1.778932 0.000000 24 H 3.800595 2.682514 3.277259 0.000000 25 H 3.677378 2.985375 2.497204 1.780347 0.000000 26 H 4.867279 4.508269 4.751416 2.417164 3.056526 27 H 5.259951 4.905904 4.576500 2.797250 2.395505 28 H 2.937769 3.665050 2.497075 3.752136 2.664946 26 27 28 26 H 0.000000 27 H 1.779988 0.000000 28 H 3.802852 3.378363 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 1.768365 0.450569 -0.390656 2 6 0 0.262811 0.484997 -0.313959 3 6 0 -0.438737 -0.682301 0.039971 4 6 0 -1.806551 -0.598735 0.085971 5 6 0 -2.486933 0.578535 -0.203253 6 6 0 -1.824506 1.729248 -0.554555 7 6 0 -0.423003 1.658012 -0.604163 8 1 0 0.138381 2.543335 -0.878999 9 1 0 -2.357808 2.641765 -0.785434 10 8 0 -3.840792 0.364664 -0.112431 11 6 0 -3.982570 -0.940877 0.461771 12 8 0 -2.713718 -1.595048 0.367148 13 1 0 -4.724747 -1.504862 -0.101749 14 1 0 -4.265302 -0.843447 1.516360 15 1 0 0.087371 -1.599742 0.264772 16 8 0 2.204533 -0.430928 -1.426511 17 6 0 3.390158 -1.113925 -0.990878 18 6 0 3.729443 -0.483062 0.355450 19 7 0 2.411137 -0.064847 0.817511 20 6 0 2.426005 0.865523 1.931902 21 1 0 1.404070 1.133790 2.202707 22 1 0 2.892842 0.391397 2.796807 23 1 0 2.980828 1.792415 1.704102 24 1 0 4.188699 -1.184161 1.054898 25 1 0 4.411268 0.375908 0.226476 26 1 0 3.166590 -2.180088 -0.896025 27 1 0 4.178305 -0.979600 -1.734842 28 1 0 2.134462 1.469817 -0.622909 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4613098 0.3259296 0.3131477 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 1007.4344316977 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= 1.89D-06 NBF= 483 NBsUse= 481 1.00D-06 EigRej= 7.41D-07 NBFU= 481 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385382/Gau-570433.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000361 0.000006 -0.000007 Ang= -0.04 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) = -707.584324933 A.U. after 7 cycles NFock= 7 Conv=0.72D-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 -0.000007330 -0.000017175 0.000007681 2 6 0.000004374 0.000003796 -0.000003996 3 6 0.000001306 0.000003662 0.000010016 4 6 0.000001635 0.000002178 -0.000004219 5 6 -0.000005400 -0.000003793 0.000001823 6 6 0.000002511 0.000000728 0.000005908 7 6 0.000000537 -0.000002001 -0.000009809 8 1 0.000000270 -0.000001064 0.000002608 9 1 0.000000027 -0.000001644 -0.000001394 10 8 0.000002822 0.000000474 -0.000000329 11 6 -0.000000812 -0.000001044 -0.000003241 12 8 -0.000003392 -0.000001826 0.000001060 13 1 -0.000000759 0.000000461 0.000000989 14 1 -0.000000967 0.000000500 0.000000528 15 1 -0.000001529 -0.000000872 -0.000003240 16 8 0.000001637 0.000004078 0.000009097 17 6 -0.000003852 0.000002013 -0.000001448 18 6 -0.000009843 0.000006998 0.000003918 19 7 0.000020765 0.000010030 -0.000001818 20 6 -0.000001037 -0.000000802 -0.000008087 21 1 0.000001091 -0.000003551 -0.000001782 22 1 0.000001795 -0.000001560 0.000001042 23 1 0.000001596 -0.000007881 -0.000004677 24 1 0.000000205 0.000000013 0.000000848 25 1 -0.000005769 0.000003392 0.000001285 26 1 0.000000651 -0.000001361 0.000000635 27 1 0.000000216 0.000001803 -0.000001874 28 1 -0.000000747 0.000004450 -0.000001526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020765 RMS 0.000004792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015905 RMS 0.000003472 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 10 11 12 13 14 15 16 17 18 19 DE= 5.37D-09 DEPred=-2.34D-08 R=-2.30D-01 Trust test=-2.30D-01 RLast= 3.65D-03 DXMaxT set to 6.04D-01 ITU= -1 0 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00123 0.00197 0.00396 0.00850 0.01477 Eigenvalues --- 0.01578 0.02046 0.02111 0.02131 0.02182 Eigenvalues --- 0.02223 0.02251 0.02298 0.02336 0.02507 Eigenvalues --- 0.03921 0.04480 0.05574 0.05912 0.06098 Eigenvalues --- 0.06475 0.07562 0.07653 0.08038 0.08213 Eigenvalues --- 0.08773 0.09032 0.10009 0.11172 0.11392 Eigenvalues --- 0.11731 0.11944 0.13199 0.15391 0.15763 Eigenvalues --- 0.16001 0.16041 0.16125 0.17049 0.17591 Eigenvalues --- 0.21019 0.22382 0.22724 0.23438 0.23752 Eigenvalues --- 0.24757 0.24922 0.26923 0.27542 0.31847 Eigenvalues --- 0.33242 0.33943 0.34102 0.34397 0.34472 Eigenvalues --- 0.34510 0.34732 0.34806 0.34889 0.34925 Eigenvalues --- 0.35037 0.35672 0.35741 0.35756 0.36702 Eigenvalues --- 0.37129 0.37494 0.39444 0.40223 0.42138 Eigenvalues --- 0.42559 0.42910 0.46599 0.46943 0.48337 Eigenvalues --- 0.48841 0.49501 0.49868 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-3.07207815D-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. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.34766 -1.68711 0.32735 0.01211 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00061014 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84952 -0.00000 0.00005 -0.00005 0.00000 2.84952 R2 2.69925 -0.00000 -0.00001 -0.00001 -0.00003 2.69923 R3 2.76345 0.00001 -0.00010 0.00008 -0.00001 2.76343 R4 2.09311 -0.00000 0.00004 -0.00003 0.00002 2.09312 R5 2.65910 0.00000 0.00006 -0.00003 0.00003 2.65912 R6 2.62565 0.00000 -0.00005 0.00002 -0.00003 2.62562 R7 2.59107 -0.00000 -0.00001 -0.00000 -0.00002 2.59105 R8 2.04320 0.00000 -0.00000 0.00000 -0.00000 2.04320 R9 2.62702 0.00000 0.00004 -0.00001 0.00003 2.62705 R10 2.60114 -0.00000 -0.00001 0.00000 -0.00001 2.60113 R11 2.59544 -0.00000 -0.00003 0.00001 -0.00002 2.59542 R12 2.59583 -0.00000 -0.00000 -0.00000 -0.00000 2.59583 R13 2.65353 0.00000 0.00002 0.00000 0.00002 2.65356 R14 2.04440 0.00000 -0.00000 0.00000 -0.00000 2.04440 R15 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04796 R16 2.70848 -0.00000 -0.00002 0.00001 -0.00001 2.70846 R17 2.70362 -0.00000 0.00002 -0.00002 -0.00000 2.70361 R18 2.05838 0.00000 -0.00000 0.00000 -0.00000 2.05838 R19 2.07146 0.00000 -0.00000 0.00000 0.00000 2.07146 R20 2.71356 0.00001 -0.00005 0.00003 -0.00003 2.71354 R21 2.88188 0.00000 0.00006 0.00001 0.00007 2.88195 R22 2.06637 -0.00000 -0.00001 0.00000 -0.00001 2.06635 R23 2.06379 0.00000 0.00001 0.00000 0.00001 2.06380 R24 2.75559 -0.00002 0.00003 -0.00002 0.00001 2.75560 R25 2.06291 -0.00000 -0.00000 0.00000 -0.00000 2.06290 R26 2.08671 0.00000 -0.00001 0.00000 -0.00000 2.08671 R27 2.74347 -0.00001 -0.00001 0.00002 0.00001 2.74348 R28 2.06115 -0.00000 0.00000 -0.00000 -0.00000 2.06114 R29 2.06213 -0.00000 -0.00000 0.00000 -0.00000 2.06213 R30 2.08629 0.00000 -0.00000 0.00001 0.00000 2.08629 A1 1.93463 0.00000 -0.00012 0.00005 -0.00007 1.93456 A2 1.98765 0.00000 0.00007 -0.00002 0.00005 1.98771 A3 1.89617 0.00000 0.00001 -0.00001 -0.00000 1.89617 A4 1.82080 -0.00001 -0.00002 0.00001 -0.00001 1.82079 A5 1.89114 0.00000 0.00006 -0.00001 0.00005 1.89119 A6 1.93081 -0.00000 0.00000 -0.00003 -0.00002 1.93079 A7 2.08477 0.00000 -0.00003 0.00002 -0.00001 2.08477 A8 2.09610 -0.00000 0.00000 -0.00002 -0.00001 2.09609 A9 2.10226 -0.00000 0.00002 -0.00000 0.00002 2.10227 A10 2.04344 0.00000 -0.00001 0.00000 -0.00001 2.04343 A11 2.11017 -0.00000 -0.00003 -0.00002 -0.00005 2.11013 A12 2.12957 0.00000 0.00004 0.00001 0.00006 2.12963 A13 2.13279 0.00000 -0.00002 0.00001 -0.00001 2.13278 A14 2.23979 -0.00000 0.00004 -0.00002 0.00002 2.23981 A15 1.91019 -0.00000 -0.00002 0.00001 -0.00001 1.91018 A16 2.12549 -0.00000 0.00002 -0.00001 0.00002 2.12551 A17 1.91428 -0.00000 0.00000 -0.00001 -0.00001 1.91426 A18 2.24301 0.00000 -0.00003 0.00002 -0.00000 2.24300 A19 2.03523 -0.00000 -0.00001 0.00000 -0.00001 2.03522 A20 2.12177 0.00000 -0.00001 0.00002 0.00001 2.12178 A21 2.12617 -0.00000 0.00002 -0.00002 0.00000 2.12617 A22 2.12716 -0.00000 -0.00000 -0.00000 -0.00001 2.12715 A23 2.07940 0.00000 -0.00001 0.00003 0.00001 2.07941 A24 2.07663 -0.00000 0.00002 -0.00002 -0.00001 2.07662 A25 1.83983 0.00000 -0.00000 0.00000 0.00000 1.83983 A26 1.87787 0.00000 -0.00001 -0.00000 -0.00001 1.87786 A27 1.90898 -0.00000 0.00001 0.00000 0.00001 1.90898 A28 1.90708 0.00000 -0.00001 0.00002 0.00001 1.90709 A29 1.91063 0.00000 -0.00000 -0.00000 -0.00001 1.91062 A30 1.91030 -0.00000 -0.00000 -0.00000 -0.00001 1.91030 A31 1.94765 -0.00000 0.00001 -0.00001 0.00000 1.94766 A32 1.84113 0.00000 0.00000 -0.00000 -0.00000 1.84113 A33 1.90249 -0.00000 -0.00001 -0.00002 -0.00003 1.90246 A34 1.82840 0.00000 0.00006 -0.00000 0.00005 1.82845 A35 1.89786 -0.00000 -0.00004 -0.00003 -0.00006 1.89779 A36 1.90784 0.00000 0.00008 -0.00001 0.00007 1.90791 A37 1.95223 0.00000 0.00004 0.00001 0.00005 1.95228 A38 1.97138 -0.00000 -0.00012 0.00004 -0.00008 1.97130 A39 1.90347 -0.00000 -0.00001 -0.00001 -0.00002 1.90344 A40 1.76935 -0.00001 0.00005 0.00002 0.00008 1.76942 A41 1.97531 0.00000 -0.00002 0.00001 -0.00001 1.97530 A42 1.93483 0.00000 0.00001 0.00001 0.00003 1.93486 A43 1.94068 0.00000 -0.00001 0.00000 -0.00001 1.94068 A44 1.95211 -0.00000 -0.00002 -0.00006 -0.00008 1.95203 A45 1.89089 -0.00000 -0.00002 0.00001 -0.00001 1.89088 A46 1.80973 0.00001 0.00003 -0.00005 -0.00003 1.80971 A47 1.99633 -0.00000 -0.00006 -0.00002 -0.00008 1.99625 A48 2.00178 -0.00002 -0.00014 -0.00003 -0.00017 2.00162 A49 1.91623 -0.00000 0.00002 -0.00001 0.00000 1.91623 A50 1.91170 -0.00000 -0.00002 0.00004 0.00002 1.91172 A51 1.96578 -0.00001 -0.00002 -0.00005 -0.00007 1.96571 A52 1.88694 0.00000 -0.00003 0.00003 -0.00001 1.88694 A53 1.89188 0.00000 0.00003 -0.00000 0.00003 1.89191 A54 1.88949 0.00001 0.00003 -0.00000 0.00003 1.88952 D1 1.12314 -0.00000 0.00057 0.00010 0.00067 1.12381 D2 -2.00727 0.00000 0.00074 0.00005 0.00078 -2.00648 D3 -0.92357 0.00000 0.00064 0.00006 0.00069 -0.92288 D4 2.22921 0.00000 0.00080 0.00001 0.00081 2.23002 D5 -3.08394 0.00000 0.00057 0.00011 0.00068 -3.08326 D6 0.06884 0.00000 0.00074 0.00006 0.00080 0.06964 D7 -2.49255 -0.00000 -0.00058 -0.00007 -0.00065 -2.49320 D8 -0.34610 -0.00000 -0.00057 -0.00006 -0.00063 -0.34673 D9 1.71150 -0.00000 -0.00055 -0.00008 -0.00064 1.71087 D10 2.77544 0.00001 0.00006 0.00012 0.00018 2.77562 D11 -1.31516 -0.00001 -0.00014 0.00003 -0.00010 -1.31526 D12 0.66394 0.00000 0.00019 0.00005 0.00024 0.66418 D13 2.85652 -0.00001 -0.00001 -0.00003 -0.00004 2.85648 D14 -1.36623 0.00001 0.00013 0.00007 0.00020 -1.36603 D15 0.82635 -0.00001 -0.00007 -0.00001 -0.00008 0.82627 D16 -3.13399 0.00000 0.00023 -0.00011 0.00012 -3.13388 D17 0.00846 0.00000 0.00022 -0.00009 0.00013 0.00859 D18 -0.00363 0.00000 0.00006 -0.00006 -0.00000 -0.00363 D19 3.13883 -0.00000 0.00005 -0.00004 0.00001 3.13884 D20 3.13290 -0.00000 -0.00024 0.00011 -0.00013 3.13277 D21 -0.00619 -0.00000 -0.00019 0.00005 -0.00014 -0.00632 D22 0.00261 -0.00000 -0.00007 0.00006 -0.00001 0.00260 D23 -3.13648 0.00000 -0.00002 0.00000 -0.00002 -3.13650 D24 0.00171 0.00000 -0.00001 0.00003 0.00001 0.00173 D25 3.10908 -0.00000 -0.00001 0.00002 0.00002 3.10910 D26 -3.14076 0.00000 -0.00000 0.00001 0.00001 -3.14075 D27 -0.03339 0.00000 0.00000 0.00000 0.00001 -0.03338 D28 0.00138 -0.00000 -0.00002 0.00001 -0.00002 0.00136 D29 3.11462 -0.00000 0.00002 -0.00002 -0.00000 3.11462 D30 -3.11174 0.00000 -0.00003 0.00001 -0.00002 -3.11176 D31 0.00150 -0.00000 0.00002 -0.00002 -0.00000 0.00150 D32 3.00772 0.00000 -0.00006 0.00001 -0.00005 3.00767 D33 -0.16458 -0.00000 -0.00006 0.00001 -0.00005 -0.16464 D34 -0.00245 0.00000 0.00001 -0.00001 0.00000 -0.00245 D35 3.13428 -0.00000 0.00003 -0.00002 0.00001 3.13429 D36 -3.10992 0.00000 -0.00004 0.00003 -0.00001 -3.10994 D37 0.02680 -0.00000 -0.00003 0.00002 -0.00001 0.02680 D38 0.16191 0.00000 0.00003 0.00002 0.00005 0.16196 D39 -3.01049 0.00000 0.00008 -0.00001 0.00007 -3.01041 D40 0.00047 0.00000 0.00003 -0.00002 0.00001 0.00048 D41 3.13957 -0.00000 -0.00002 0.00004 0.00002 3.13958 D42 -3.13624 0.00000 0.00002 -0.00002 0.00000 -3.13624 D43 0.00285 0.00000 -0.00004 0.00005 0.00001 0.00286 D44 -0.26178 -0.00000 -0.00006 -0.00002 -0.00009 -0.26186 D45 -2.33574 -0.00000 -0.00006 -0.00002 -0.00008 -2.33582 D46 1.81075 -0.00000 -0.00008 -0.00002 -0.00009 1.81065 D47 0.26277 0.00000 0.00008 0.00001 0.00008 0.26285 D48 2.33567 0.00000 0.00008 0.00001 0.00009 2.33576 D49 -1.80768 0.00000 0.00010 -0.00001 0.00008 -1.80760 D50 -0.09068 0.00000 0.00071 0.00003 0.00075 -0.08993 D51 1.99896 0.00000 0.00077 0.00003 0.00080 1.99976 D52 -2.20789 0.00000 0.00078 -0.00000 0.00077 -2.20711 D53 0.48879 -0.00000 -0.00059 0.00002 -0.00057 0.48822 D54 2.56854 -0.00000 -0.00057 0.00004 -0.00053 2.56801 D55 -1.58594 0.00000 -0.00060 0.00007 -0.00053 -1.58647 D56 -1.56408 -0.00000 -0.00060 0.00005 -0.00055 -1.56462 D57 0.51568 -0.00000 -0.00058 0.00007 -0.00051 0.51516 D58 2.64438 0.00000 -0.00061 0.00010 -0.00051 2.64386 D59 2.56361 -0.00000 -0.00052 0.00002 -0.00049 2.56312 D60 -1.63982 -0.00000 -0.00050 0.00005 -0.00046 -1.64028 D61 0.48888 0.00000 -0.00053 0.00007 -0.00046 0.48842 D62 -0.70077 -0.00000 0.00025 -0.00003 0.00022 -0.70055 D63 -2.88986 0.00000 0.00039 0.00005 0.00044 -2.88942 D64 -2.80511 -0.00000 0.00024 -0.00006 0.00018 -2.80493 D65 1.28898 0.00000 0.00038 0.00003 0.00041 1.28939 D66 1.36154 0.00000 0.00029 -0.00003 0.00026 1.36180 D67 -0.82756 0.00001 0.00043 0.00005 0.00048 -0.82708 D68 1.04090 -0.00000 -0.00009 0.00004 -0.00006 1.04084 D69 3.11038 0.00000 -0.00014 0.00009 -0.00005 3.11032 D70 -1.06905 -0.00000 -0.00012 0.00008 -0.00005 -1.06910 D71 3.12884 -0.00000 -0.00021 -0.00007 -0.00029 3.12856 D72 -1.08487 -0.00000 -0.00026 -0.00002 -0.00028 -1.08515 D73 1.01889 -0.00000 -0.00025 -0.00003 -0.00027 1.01862 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002667 0.001800 NO RMS Displacement 0.000610 0.001200 YES Predicted change in Energy=-1.437944D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.244951 -0.181903 -0.118824 2 6 0 -0.135682 -0.213510 1.384780 3 6 0 0.943034 0.435149 2.013808 4 6 0 0.999825 0.367857 3.382103 5 6 0 0.043692 -0.308760 4.130823 6 6 0 -1.015771 -0.952292 3.539440 7 6 0 -1.086879 -0.890070 2.138421 8 1 0 -1.906322 -1.386268 1.631683 9 1 0 -1.754232 -1.483462 4.125046 10 8 0 0.367742 -0.241825 5.464027 11 6 0 1.450718 0.693379 5.546369 12 8 0 1.960469 0.882349 4.222995 13 1 0 2.234451 0.283671 6.182262 14 1 0 1.075595 1.648109 5.932849 15 1 0 1.688728 0.961588 1.434303 16 8 0 0.850952 -0.870878 -0.722601 17 6 0 1.239445 -0.175349 -1.917274 18 6 0 0.204688 0.933783 -2.075126 19 7 0 -0.184699 1.163454 -0.688772 20 6 0 -1.399657 1.940256 -0.520997 21 1 0 -1.622827 2.052125 0.540761 22 1 0 -1.257580 2.935850 -0.944552 23 1 0 -2.271973 1.476076 -1.013394 24 1 0 0.612253 1.840599 -2.525964 25 1 0 -0.646771 0.592568 -2.689890 26 1 0 2.247457 0.225062 -1.778519 27 1 0 1.245756 -0.874357 -2.756363 28 1 0 -1.183060 -0.690079 -0.416417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507901 0.000000 3 C 2.517971 1.407147 0.000000 4 C 3.756088 2.369951 1.371126 0.000000 5 C 4.261328 2.753544 2.417431 1.390174 0.000000 6 C 3.817141 2.441908 2.844198 2.414575 1.373437 7 C 2.511075 1.389418 2.427402 2.735591 2.363425 8 H 2.697207 2.138104 3.403294 3.819243 3.348027 9 H 4.688542 3.426594 3.926021 3.400615 2.147671 10 O 5.616691 4.110292 3.562761 2.259568 1.373652 11 C 5.977945 4.545101 3.578186 2.234573 2.233333 12 O 4.984767 3.694621 2.472988 1.376458 2.258599 13 H 6.787332 5.374063 4.366545 3.061417 3.059215 14 H 6.458757 5.061398 4.104599 2.855011 2.853324 15 H 2.731097 2.170663 1.081214 2.149658 3.404577 16 O 1.428368 2.417981 3.033499 4.290131 4.952108 17 C 2.331930 3.577148 3.989232 5.332532 6.166612 18 C 2.296529 3.661021 4.184874 5.543813 6.331164 19 N 1.462345 2.489588 3.017639 4.313711 5.044609 20 C 2.449213 3.141389 3.765472 4.843980 5.364771 21 H 2.706376 2.838498 3.371664 4.217617 4.608646 22 H 3.380477 4.074667 4.455120 5.514564 6.162811 23 H 2.767303 3.629005 4.536931 5.590457 5.917002 24 H 3.258778 4.480255 4.763846 6.101183 7.018249 25 H 2.715077 4.184962 4.967598 6.295306 6.914569 26 H 3.021971 3.984741 4.015893 5.311215 6.329445 27 H 3.107782 4.415218 4.955903 6.267722 7.014142 28 H 1.107634 2.137388 3.419416 4.506991 4.725221 6 7 8 9 10 6 C 0.000000 7 C 1.404202 0.000000 8 H 2.149641 1.083736 0.000000 9 H 1.081851 2.178108 2.499888 0.000000 10 O 2.474450 3.687248 4.600867 2.799519 0.000000 11 C 3.580442 4.534404 5.560523 4.126803 1.433256 12 O 3.562465 4.095515 5.178184 4.405186 2.310997 13 H 4.367613 5.362979 6.375144 4.823327 2.067996 14 H 4.106617 5.051369 6.049736 4.591602 2.071883 15 H 3.925411 3.410045 4.298345 5.007229 4.408161 16 O 4.653631 3.455576 3.662081 5.537322 6.237272 17 C 5.955281 4.729828 4.894616 6.868981 7.432892 18 C 6.047326 4.769545 4.855865 6.937044 7.632003 19 N 4.800504 3.608865 3.853515 5.713357 6.335372 20 C 5.000135 3.896290 3.994559 5.782153 6.611028 21 H 4.288020 3.390615 3.618429 5.036342 5.784732 22 H 5.939891 4.916455 5.073318 6.743724 7.335474 23 H 5.310679 4.115462 3.914479 5.952351 7.202518 24 H 6.873123 5.665694 5.834545 7.802921 8.260522 25 H 6.428632 5.069960 4.917138 7.209697 8.259044 26 H 6.349450 5.263434 5.610681 7.333803 7.497052 27 H 6.690120 5.422208 5.427024 7.531582 8.291309 28 H 3.968065 2.564457 2.280898 4.645490 6.097994 11 12 13 14 15 11 C 0.000000 12 O 1.430691 0.000000 13 H 1.089246 2.066932 0.000000 14 H 1.096171 2.071954 1.807441 0.000000 15 H 4.127671 2.803020 4.827058 4.591749 0.000000 16 O 6.488961 5.363185 7.136118 7.119746 2.951616 17 C 7.517001 6.272280 8.173323 8.060787 3.567570 18 C 7.726420 6.538481 8.528014 8.086804 3.810412 19 N 6.463168 5.367143 7.337398 6.757892 2.838649 20 C 6.818524 5.908898 7.802864 6.918407 3.784060 21 H 6.029012 5.269463 7.059218 6.043123 3.599178 22 H 7.382114 6.424659 8.367783 7.375678 4.270526 23 H 7.582976 6.759130 8.573630 7.712723 4.684343 24 H 8.196444 6.948696 8.993817 8.473680 4.197043 25 H 8.499741 7.393893 9.333377 8.856204 4.753915 26 H 7.382960 6.044217 7.961007 7.928652 3.343183 27 H 8.451933 7.232445 9.067389 9.049541 4.596586 28 H 6.663749 5.820519 7.494673 7.133149 3.794777 16 17 18 19 20 16 O 0.000000 17 C 1.435942 0.000000 18 C 2.346014 1.525062 0.000000 19 N 2.283029 2.308635 1.458200 0.000000 20 C 3.606710 3.659267 2.449944 1.451789 0.000000 21 H 4.032321 4.381344 3.381325 2.090382 1.090710 22 H 4.357333 4.106201 2.724830 2.087555 1.091235 23 H 3.917322 3.984252 2.748673 2.135375 1.104017 24 H 3.265149 2.197253 1.091641 2.113985 2.842113 25 H 2.873164 2.178175 1.104240 2.131641 2.662179 26 H 2.065496 1.093468 2.182469 2.825511 4.221930 27 H 2.071731 1.092118 2.194830 3.236326 4.462859 28 H 2.064859 2.895868 2.704457 2.122849 2.641309 21 22 23 24 25 21 H 0.000000 22 H 1.766502 0.000000 23 H 1.780061 1.778953 0.000000 24 H 3.800674 2.682670 3.277119 0.000000 25 H 3.676968 2.985007 2.496499 1.780336 0.000000 26 H 4.867886 4.508787 4.751390 2.417132 3.056504 27 H 5.259666 4.905816 4.575685 2.797391 2.395401 28 H 2.937561 3.664948 2.496866 3.752022 2.664858 26 27 28 26 H 0.000000 27 H 1.779974 0.000000 28 H 3.802796 3.377640 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 1.768338 0.451042 -0.389855 2 6 0 0.262778 0.485377 -0.313211 3 6 0 -0.438769 -0.682254 0.039679 4 6 0 -1.806583 -0.598786 0.085536 5 6 0 -2.486971 0.578702 -0.202868 6 6 0 -1.824556 1.729720 -0.553141 7 6 0 -0.423028 1.658587 -0.602577 8 1 0 0.138353 2.544163 -0.876600 9 1 0 -2.357863 2.642398 -0.783369 10 8 0 -3.840832 0.364693 -0.112422 11 6 0 -3.982635 -0.941270 0.460795 12 8 0 -2.713762 -1.595342 0.365787 13 1 0 -4.724748 -1.504857 -0.103205 14 1 0 -4.265452 -0.844637 1.515436 15 1 0 0.087400 -1.599822 0.263821 16 8 0 2.204461 -0.428891 -1.427039 17 6 0 3.390520 -1.111954 -0.992734 18 6 0 3.729485 -0.483501 0.354843 19 7 0 2.411083 -0.066249 0.817515 20 6 0 2.425992 0.862514 1.933252 21 1 0 1.404074 1.130495 2.204394 22 1 0 2.892741 0.387112 2.797504 23 1 0 2.980927 1.789656 1.706739 24 1 0 4.188723 -1.185820 1.053075 25 1 0 4.411203 0.375810 0.227598 26 1 0 3.167592 -2.178433 -0.900009 27 1 0 4.178635 -0.975704 -1.736395 28 1 0 2.134470 1.470649 -0.620510 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4613905 0.3259063 0.3131519 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 1007.4325690374 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= 1.89D-06 NBF= 483 NBsUse= 481 1.00D-06 EigRej= 7.41D-07 NBFU= 481 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385382/Gau-570433.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000615 0.000004 -0.000005 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) = -707.584324888 A.U. after 7 cycles NFock= 7 Conv=0.75D-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 -0.000006397 -0.000024597 0.000014700 2 6 0.000013754 0.000010761 -0.000009458 3 6 -0.000006245 -0.000001497 -0.000001740 4 6 -0.000006910 -0.000003687 0.000004569 5 6 0.000006429 0.000004661 0.000000896 6 6 -0.000001168 -0.000001434 -0.000004992 7 6 -0.000005781 -0.000004316 0.000003404 8 1 0.000000721 -0.000000853 0.000001839 9 1 -0.000000183 -0.000001684 -0.000001538 10 8 0.000000819 -0.000000661 0.000002558 11 6 0.000001388 -0.000000143 -0.000004426 12 8 -0.000000612 0.000000240 0.000001148 13 1 -0.000001134 0.000000094 0.000001686 14 1 -0.000001347 0.000000122 0.000000919 15 1 0.000000226 0.000000060 -0.000000722 16 8 -0.000004129 0.000001715 0.000007975 17 6 -0.000001170 0.000008897 -0.000010110 18 6 -0.000002385 0.000000711 0.000005423 19 7 0.000012994 0.000012885 -0.000004591 20 6 -0.000000469 0.000001052 -0.000000352 21 1 -0.000000474 -0.000002972 -0.000000984 22 1 0.000000898 -0.000002550 -0.000000977 23 1 -0.000000728 -0.000002963 -0.000002220 24 1 0.000000471 0.000000017 -0.000000662 25 1 -0.000001885 0.000000193 -0.000001247 26 1 0.000000453 0.000000599 0.000000369 27 1 0.000001057 0.000001078 0.000000407 28 1 0.000001807 0.000004271 -0.000001874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024597 RMS 0.000005247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011384 RMS 0.000002395 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 10 11 12 13 14 15 16 17 18 19 20 DE= 4.51D-08 DEPred=-1.44D-08 R=-3.14D+00 Trust test=-3.14D+00 RLast= 3.17D-03 DXMaxT set to 3.02D-01 ITU= -1 -1 0 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00120 0.00180 0.00401 0.00821 0.01470 Eigenvalues --- 0.01582 0.01904 0.02064 0.02114 0.02174 Eigenvalues --- 0.02209 0.02251 0.02268 0.02299 0.02340 Eigenvalues --- 0.03916 0.04479 0.05586 0.05912 0.06125 Eigenvalues --- 0.06488 0.07564 0.07657 0.08026 0.08215 Eigenvalues --- 0.08756 0.09124 0.10013 0.11202 0.11372 Eigenvalues --- 0.11754 0.11948 0.13273 0.15340 0.15806 Eigenvalues --- 0.16022 0.16037 0.16177 0.16580 0.17815 Eigenvalues --- 0.20627 0.22391 0.22757 0.23468 0.23750 Eigenvalues --- 0.24811 0.24928 0.27037 0.27479 0.31966 Eigenvalues --- 0.32587 0.33893 0.34096 0.34396 0.34473 Eigenvalues --- 0.34502 0.34711 0.34808 0.34898 0.34929 Eigenvalues --- 0.35015 0.35641 0.35739 0.35753 0.36746 Eigenvalues --- 0.36981 0.37446 0.39420 0.40223 0.42120 Eigenvalues --- 0.42866 0.43886 0.46505 0.46958 0.48093 Eigenvalues --- 0.48858 0.49584 0.50688 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.62616985D-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: 1.47526 -0.64322 0.16796 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00020597 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84952 -0.00001 -0.00001 -0.00001 -0.00001 2.84950 R2 2.69923 -0.00000 -0.00001 -0.00001 -0.00001 2.69921 R3 2.76343 0.00001 0.00001 0.00003 0.00004 2.76347 R4 2.09312 -0.00000 0.00000 -0.00001 -0.00001 2.09312 R5 2.65912 -0.00001 0.00001 -0.00001 -0.00001 2.65912 R6 2.62562 0.00001 -0.00001 0.00001 0.00001 2.62563 R7 2.59105 0.00000 -0.00001 0.00001 0.00000 2.59106 R8 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R9 2.62705 -0.00001 0.00001 -0.00001 -0.00000 2.62704 R10 2.60113 0.00000 -0.00000 0.00000 -0.00000 2.60113 R11 2.59542 0.00000 -0.00001 0.00001 0.00000 2.59542 R12 2.59583 0.00000 -0.00000 0.00000 0.00000 2.59583 R13 2.65356 -0.00000 0.00001 -0.00001 -0.00000 2.65356 R14 2.04440 0.00000 -0.00000 0.00000 -0.00000 2.04440 R15 2.04796 -0.00000 -0.00000 -0.00000 -0.00000 2.04796 R16 2.70846 -0.00000 -0.00000 0.00000 -0.00000 2.70846 R17 2.70361 -0.00000 -0.00000 -0.00000 -0.00000 2.70361 R18 2.05838 0.00000 -0.00000 0.00000 0.00000 2.05838 R19 2.07146 0.00000 0.00000 0.00000 0.00000 2.07147 R20 2.71354 0.00001 -0.00000 0.00002 0.00002 2.71355 R21 2.88195 -0.00000 0.00002 -0.00002 -0.00000 2.88195 R22 2.06635 -0.00000 -0.00000 -0.00000 -0.00000 2.06635 R23 2.06380 -0.00000 0.00000 -0.00000 0.00000 2.06380 R24 2.75560 -0.00001 0.00000 -0.00000 0.00000 2.75560 R25 2.06290 0.00000 -0.00000 0.00000 -0.00000 2.06290 R26 2.08671 0.00000 -0.00000 0.00000 0.00000 2.08671 R27 2.74348 -0.00000 0.00001 0.00000 0.00001 2.74349 R28 2.06114 -0.00000 -0.00000 -0.00000 -0.00000 2.06114 R29 2.06213 -0.00000 -0.00000 -0.00000 -0.00000 2.06213 R30 2.08629 0.00000 0.00000 0.00000 0.00000 2.08629 A1 1.93456 0.00000 -0.00002 0.00001 -0.00001 1.93455 A2 1.98771 -0.00000 0.00001 -0.00001 0.00000 1.98771 A3 1.89617 0.00000 0.00000 0.00003 0.00003 1.89620 A4 1.82079 -0.00001 0.00000 -0.00002 -0.00002 1.82077 A5 1.89119 0.00000 0.00001 0.00001 0.00003 1.89122 A6 1.93079 -0.00000 -0.00001 -0.00002 -0.00003 1.93077 A7 2.08477 0.00000 0.00001 0.00001 0.00001 2.08478 A8 2.09609 -0.00000 -0.00001 0.00000 -0.00001 2.09608 A9 2.10227 -0.00000 0.00000 -0.00001 -0.00001 2.10227 A10 2.04343 0.00000 -0.00000 0.00001 0.00000 2.04343 A11 2.11013 -0.00000 -0.00002 0.00000 -0.00002 2.11011 A12 2.12963 -0.00000 0.00002 -0.00001 0.00001 2.12964 A13 2.13278 0.00000 -0.00000 0.00001 0.00001 2.13279 A14 2.23981 -0.00000 0.00000 -0.00001 -0.00000 2.23980 A15 1.91018 0.00000 -0.00000 -0.00000 -0.00000 1.91018 A16 2.12551 -0.00000 0.00000 -0.00001 -0.00001 2.12550 A17 1.91426 0.00000 -0.00001 0.00001 0.00000 1.91426 A18 2.24300 0.00000 0.00000 0.00000 0.00001 2.24301 A19 2.03522 0.00000 -0.00000 0.00001 0.00000 2.03523 A20 2.12178 0.00000 0.00000 0.00000 0.00001 2.12179 A21 2.12617 -0.00000 -0.00000 -0.00001 -0.00001 2.12616 A22 2.12715 -0.00000 -0.00000 0.00000 0.00000 2.12715 A23 2.07941 0.00000 0.00001 0.00000 0.00001 2.07943 A24 2.07662 -0.00000 -0.00001 -0.00001 -0.00001 2.07660 A25 1.83983 -0.00000 0.00000 -0.00001 -0.00001 1.83983 A26 1.87786 0.00000 -0.00000 0.00000 -0.00000 1.87786 A27 1.90898 -0.00000 0.00000 -0.00001 -0.00000 1.90898 A28 1.90709 -0.00000 0.00000 -0.00001 -0.00000 1.90708 A29 1.91062 0.00000 -0.00000 0.00001 0.00001 1.91063 A30 1.91030 0.00000 -0.00000 0.00000 0.00000 1.91030 A31 1.94766 -0.00000 -0.00000 -0.00000 -0.00000 1.94765 A32 1.84113 0.00000 -0.00000 -0.00000 -0.00000 1.84113 A33 1.90246 0.00000 -0.00001 0.00001 -0.00000 1.90246 A34 1.82845 0.00000 0.00001 -0.00001 0.00001 1.82846 A35 1.89779 -0.00000 -0.00002 0.00000 -0.00002 1.89778 A36 1.90791 -0.00000 0.00002 -0.00001 0.00001 1.90792 A37 1.95228 -0.00000 0.00001 0.00000 0.00002 1.95229 A38 1.97130 0.00000 -0.00002 0.00000 -0.00001 1.97129 A39 1.90344 -0.00000 -0.00001 0.00000 -0.00001 1.90344 A40 1.76942 -0.00000 0.00002 -0.00000 0.00002 1.76944 A41 1.97530 -0.00000 -0.00000 -0.00001 -0.00001 1.97529 A42 1.93486 0.00000 0.00001 -0.00001 0.00001 1.93487 A43 1.94068 0.00000 -0.00000 0.00001 0.00000 1.94068 A44 1.95203 0.00000 -0.00003 0.00002 -0.00001 1.95202 A45 1.89088 -0.00000 -0.00000 -0.00000 -0.00001 1.89088 A46 1.80971 0.00000 -0.00001 -0.00000 -0.00001 1.80969 A47 1.99625 -0.00000 -0.00004 -0.00001 -0.00005 1.99621 A48 2.00162 -0.00001 -0.00007 -0.00001 -0.00008 2.00153 A49 1.91623 -0.00000 -0.00000 0.00001 0.00001 1.91624 A50 1.91172 -0.00000 0.00001 -0.00002 -0.00001 1.91171 A51 1.96571 -0.00000 -0.00003 0.00001 -0.00003 1.96568 A52 1.88694 0.00000 0.00000 0.00001 0.00002 1.88696 A53 1.89191 0.00000 0.00001 -0.00000 0.00001 1.89191 A54 1.88952 0.00000 0.00001 -0.00001 0.00001 1.88953 D1 1.12381 -0.00000 0.00027 -0.00003 0.00024 1.12405 D2 -2.00648 -0.00000 0.00031 -0.00003 0.00028 -2.00620 D3 -0.92288 0.00000 0.00027 0.00000 0.00028 -0.92260 D4 2.23002 0.00000 0.00031 0.00000 0.00031 2.23033 D5 -3.08326 0.00000 0.00028 0.00001 0.00029 -3.08297 D6 0.06964 0.00000 0.00032 0.00001 0.00033 0.06997 D7 -2.49320 0.00000 -0.00016 0.00001 -0.00015 -2.49335 D8 -0.34673 0.00000 -0.00015 -0.00002 -0.00016 -0.34689 D9 1.71087 -0.00000 -0.00016 -0.00004 -0.00020 1.71067 D10 2.77562 0.00000 0.00004 0.00002 0.00006 2.77568 D11 -1.31526 -0.00000 -0.00008 -0.00001 -0.00009 -1.31535 D12 0.66418 0.00000 0.00005 0.00003 0.00008 0.66426 D13 2.85648 -0.00000 -0.00007 0.00000 -0.00007 2.85642 D14 -1.36603 0.00000 0.00004 0.00003 0.00007 -1.36596 D15 0.82627 -0.00000 -0.00008 0.00000 -0.00007 0.82620 D16 -3.13388 0.00000 0.00004 0.00001 0.00005 -3.13383 D17 0.00859 -0.00000 0.00004 -0.00000 0.00004 0.00863 D18 -0.00363 0.00000 -0.00001 0.00001 0.00001 -0.00362 D19 3.13884 -0.00000 -0.00000 0.00000 -0.00000 3.13884 D20 3.13277 -0.00000 -0.00004 -0.00002 -0.00006 3.13271 D21 -0.00632 0.00000 -0.00005 0.00000 -0.00005 -0.00637 D22 0.00260 -0.00000 -0.00000 -0.00002 -0.00002 0.00258 D23 -3.13650 0.00000 -0.00000 -0.00000 -0.00001 -3.13651 D24 0.00173 0.00000 0.00001 -0.00000 0.00001 0.00174 D25 3.10910 -0.00000 0.00001 -0.00001 -0.00001 3.10909 D26 -3.14075 0.00000 0.00001 0.00001 0.00002 -3.14073 D27 -0.03338 0.00000 0.00000 -0.00000 0.00000 -0.03338 D28 0.00136 -0.00000 -0.00001 -0.00000 -0.00001 0.00136 D29 3.11462 -0.00000 -0.00000 -0.00001 -0.00001 3.11461 D30 -3.11176 0.00000 -0.00000 0.00001 0.00000 -3.11176 D31 0.00150 0.00000 -0.00000 0.00000 -0.00000 0.00150 D32 3.00767 0.00000 -0.00001 0.00000 -0.00001 3.00766 D33 -0.16464 -0.00000 -0.00002 -0.00001 -0.00002 -0.16466 D34 -0.00245 -0.00000 0.00000 -0.00001 -0.00001 -0.00245 D35 3.13429 -0.00000 0.00000 -0.00000 -0.00000 3.13429 D36 -3.10994 0.00000 -0.00000 -0.00000 -0.00000 -3.10994 D37 0.02680 0.00000 -0.00000 0.00000 -0.00000 0.02679 D38 0.16196 -0.00000 0.00002 0.00000 0.00002 0.16198 D39 -3.01041 -0.00000 0.00002 -0.00000 0.00002 -3.01040 D40 0.00048 0.00000 0.00000 0.00002 0.00002 0.00050 D41 3.13958 -0.00000 0.00001 -0.00000 0.00001 3.13959 D42 -3.13624 0.00000 0.00000 0.00002 0.00002 -3.13622 D43 0.00286 0.00000 0.00001 -0.00000 0.00000 0.00287 D44 -0.26186 0.00000 -0.00003 -0.00000 -0.00003 -0.26190 D45 -2.33582 -0.00000 -0.00003 -0.00002 -0.00005 -2.33586 D46 1.81065 0.00000 -0.00003 -0.00000 -0.00003 1.81062 D47 0.26285 0.00000 0.00003 0.00001 0.00003 0.26289 D48 2.33576 -0.00000 0.00003 0.00001 0.00004 2.33580 D49 -1.80760 0.00000 0.00003 0.00001 0.00004 -1.80756 D50 -0.08993 0.00000 0.00018 0.00000 0.00018 -0.08975 D51 1.99976 0.00000 0.00019 0.00000 0.00019 1.99995 D52 -2.20711 0.00000 0.00018 0.00001 0.00018 -2.20693 D53 0.48822 -0.00000 -0.00013 0.00002 -0.00012 0.48811 D54 2.56801 0.00000 -0.00012 0.00002 -0.00010 2.56791 D55 -1.58647 0.00000 -0.00012 0.00000 -0.00011 -1.58659 D56 -1.56462 0.00000 -0.00013 0.00002 -0.00011 -1.56473 D57 0.51516 0.00000 -0.00011 0.00002 -0.00010 0.51507 D58 2.64386 0.00000 -0.00011 0.00000 -0.00011 2.64376 D59 2.56312 0.00000 -0.00011 0.00001 -0.00010 2.56301 D60 -1.64028 0.00000 -0.00010 0.00001 -0.00009 -1.64037 D61 0.48842 0.00000 -0.00009 -0.00001 -0.00010 0.48832 D62 -0.70055 -0.00000 0.00006 -0.00003 0.00002 -0.70053 D63 -2.88942 0.00000 0.00016 -0.00001 0.00015 -2.88928 D64 -2.80493 -0.00000 0.00004 -0.00002 0.00002 -2.80490 D65 1.28939 0.00000 0.00015 0.00000 0.00015 1.28953 D66 1.36180 -0.00000 0.00007 -0.00003 0.00004 1.36183 D67 -0.82708 0.00000 0.00017 -0.00001 0.00016 -0.82692 D68 1.04084 -0.00000 -0.00003 -0.00002 -0.00005 1.04079 D69 3.11032 0.00000 -0.00002 -0.00001 -0.00003 3.11030 D70 -1.06910 -0.00000 -0.00002 -0.00003 -0.00004 -1.06914 D71 3.12856 -0.00000 -0.00013 -0.00005 -0.00017 3.12838 D72 -1.08515 0.00000 -0.00012 -0.00003 -0.00015 -1.08530 D73 1.01862 -0.00000 -0.00012 -0.00005 -0.00017 1.01845 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000809 0.001800 YES RMS Displacement 0.000206 0.001200 YES Predicted change in Energy=-2.864704D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5079 -DE/DX = 0.0 ! ! R2 R(1,16) 1.4284 -DE/DX = 0.0 ! ! R3 R(1,19) 1.4623 -DE/DX = 0.0 ! ! R4 R(1,28) 1.1076 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4071 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3894 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3711 -DE/DX = 0.0 ! ! R8 R(3,15) 1.0812 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3902 -DE/DX = 0.0 ! ! R10 R(4,12) 1.3765 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3734 -DE/DX = 0.0 ! ! R12 R(5,10) 1.3737 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4042 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0819 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0837 -DE/DX = 0.0 ! ! R16 R(10,11) 1.4333 -DE/DX = 0.0 ! ! R17 R(11,12) 1.4307 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0892 -DE/DX = 0.0 ! ! R19 R(11,14) 1.0962 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4359 -DE/DX = 0.0 ! ! R21 R(17,18) 1.5251 -DE/DX = 0.0 ! ! R22 R(17,26) 1.0935 -DE/DX = 0.0 ! ! R23 R(17,27) 1.0921 -DE/DX = 0.0 ! ! R24 R(18,19) 1.4582 -DE/DX = 0.0 ! ! R25 R(18,24) 1.0916 -DE/DX = 0.0 ! ! R26 R(18,25) 1.1042 -DE/DX = 0.0 ! ! R27 R(19,20) 1.4518 -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) 110.842 -DE/DX = 0.0 ! ! A2 A(2,1,19) 113.8872 -DE/DX = 0.0 ! ! A3 A(2,1,28) 108.6426 -DE/DX = 0.0 ! ! A4 A(16,1,19) 104.3238 -DE/DX = 0.0 ! ! A5 A(16,1,28) 108.3574 -DE/DX = 0.0 ! ! A6 A(19,1,28) 110.6263 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.4483 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.0971 -DE/DX = 0.0 ! ! A9 A(3,2,7) 120.4514 -DE/DX = 0.0 ! ! A10 A(2,3,4) 117.0797 -DE/DX = 0.0 ! ! A11 A(2,3,15) 120.9014 -DE/DX = 0.0 ! ! A12 A(4,3,15) 122.0189 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.1994 -DE/DX = 0.0 ! ! A14 A(3,4,12) 128.3316 -DE/DX = 0.0 ! ! A15 A(5,4,12) 109.4454 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.7826 -DE/DX = 0.0 ! ! A17 A(4,5,10) 109.6793 -DE/DX = 0.0 ! ! A18 A(6,5,10) 128.5146 -DE/DX = 0.0 ! ! A19 A(5,6,7) 116.6097 -DE/DX = 0.0 ! ! A20 A(5,6,9) 121.5689 -DE/DX = 0.0 ! ! A21 A(7,6,9) 121.8207 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.8768 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.1416 -DE/DX = 0.0 ! ! A24 A(6,7,8) 118.9814 -DE/DX = 0.0 ! ! A25 A(5,10,11) 105.4148 -DE/DX = 0.0 ! ! A26 A(10,11,12) 107.5935 -DE/DX = 0.0 ! ! A27 A(10,11,13) 109.3768 -DE/DX = 0.0 ! ! A28 A(10,11,14) 109.2681 -DE/DX = 0.0 ! ! A29 A(12,11,13) 109.4704 -DE/DX = 0.0 ! ! A30 A(12,11,14) 109.4519 -DE/DX = 0.0 ! ! A31 A(13,11,14) 111.5926 -DE/DX = 0.0 ! ! A32 A(4,12,11) 105.4889 -DE/DX = 0.0 ! ! A33 A(1,16,17) 109.0032 -DE/DX = 0.0 ! ! A34 A(16,17,18) 104.7626 -DE/DX = 0.0 ! ! A35 A(16,17,26) 108.7356 -DE/DX = 0.0 ! ! A36 A(16,17,27) 109.3151 -DE/DX = 0.0 ! ! A37 A(18,17,26) 111.8572 -DE/DX = 0.0 ! ! A38 A(18,17,27) 112.9473 -DE/DX = 0.0 ! ! A39 A(26,17,27) 109.0591 -DE/DX = 0.0 ! ! A40 A(17,18,19) 101.3805 -DE/DX = 0.0 ! ! A41 A(17,18,24) 113.1764 -DE/DX = 0.0 ! ! A42 A(17,18,25) 110.8593 -DE/DX = 0.0 ! ! A43 A(19,18,24) 111.1926 -DE/DX = 0.0 ! ! A44 A(19,18,25) 111.8431 -DE/DX = 0.0 ! ! A45 A(24,18,25) 108.3395 -DE/DX = 0.0 ! ! A46 A(1,19,18) 103.6886 -DE/DX = 0.0 ! ! A47 A(1,19,20) 114.3769 -DE/DX = 0.0 ! ! A48 A(18,19,20) 114.6842 -DE/DX = 0.0 ! ! A49 A(19,20,21) 109.7921 -DE/DX = 0.0 ! ! A50 A(19,20,22) 109.5334 -DE/DX = 0.0 ! ! A51 A(19,20,23) 112.6268 -DE/DX = 0.0 ! ! A52 A(21,20,22) 108.1137 -DE/DX = 0.0 ! ! A53 A(21,20,23) 108.3983 -DE/DX = 0.0 ! ! A54 A(22,20,23) 108.2617 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 64.3894 -DE/DX = 0.0 ! ! D2 D(16,1,2,7) -114.9631 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) -52.8769 -DE/DX = 0.0 ! ! D4 D(19,1,2,7) 127.7707 -DE/DX = 0.0 ! ! D5 D(28,1,2,3) -176.6576 -DE/DX = 0.0 ! ! D6 D(28,1,2,7) 3.9899 -DE/DX = 0.0 ! ! D7 D(2,1,16,17) -142.8497 -DE/DX = 0.0 ! ! D8 D(19,1,16,17) -19.8661 -DE/DX = 0.0 ! ! D9 D(28,1,16,17) 98.0254 -DE/DX = 0.0 ! ! D10 D(2,1,19,18) 159.0314 -DE/DX = 0.0 ! ! D11 D(2,1,19,20) -75.3589 -DE/DX = 0.0 ! ! D12 D(16,1,19,18) 38.0547 -DE/DX = 0.0 ! ! D13 D(16,1,19,20) 163.6644 -DE/DX = 0.0 ! ! D14 D(28,1,19,18) -78.2678 -DE/DX = 0.0 ! ! D15 D(28,1,19,20) 47.342 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -179.5579 -DE/DX = 0.0 ! ! D17 D(1,2,3,15) 0.4922 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) -0.2078 -DE/DX = 0.0 ! ! D19 D(7,2,3,15) 179.8424 -DE/DX = 0.0 ! ! D20 D(1,2,7,6) 179.4947 -DE/DX = 0.0 ! ! D21 D(1,2,7,8) -0.3623 -DE/DX = 0.0 ! ! D22 D(3,2,7,6) 0.1488 -DE/DX = 0.0 ! ! D23 D(3,2,7,8) -179.7082 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) 0.099 -DE/DX = 0.0 ! ! D25 D(2,3,4,12) 178.1382 -DE/DX = 0.0 ! ! D26 D(15,3,4,5) -179.9517 -DE/DX = 0.0 ! ! D27 D(15,3,4,12) -1.9125 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 0.0781 -DE/DX = 0.0 ! ! D29 D(3,4,5,10) 178.4547 -DE/DX = 0.0 ! ! D30 D(12,4,5,6) -178.2908 -DE/DX = 0.0 ! ! D31 D(12,4,5,10) 0.0858 -DE/DX = 0.0 ! ! D32 D(3,4,12,11) 172.3266 -DE/DX = 0.0 ! ! D33 D(5,4,12,11) -9.4329 -DE/DX = 0.0 ! ! D34 D(4,5,6,7) -0.1401 -DE/DX = 0.0 ! ! D35 D(4,5,6,9) 179.5815 -DE/DX = 0.0 ! ! D36 D(10,5,6,7) -178.1864 -DE/DX = 0.0 ! ! D37 D(10,5,6,9) 1.5352 -DE/DX = 0.0 ! ! D38 D(4,5,10,11) 9.2797 -DE/DX = 0.0 ! ! D39 D(6,5,10,11) -172.484 -DE/DX = 0.0 ! ! D40 D(5,6,7,2) 0.0277 -DE/DX = 0.0 ! ! D41 D(5,6,7,8) 179.8849 -DE/DX = 0.0 ! ! D42 D(9,6,7,2) -179.6932 -DE/DX = 0.0 ! ! D43 D(9,6,7,8) 0.164 -DE/DX = 0.0 ! ! D44 D(5,10,11,12) -15.0036 -DE/DX = 0.0 ! ! D45 D(5,10,11,13) -133.8324 -DE/DX = 0.0 ! ! D46 D(5,10,11,14) 103.7428 -DE/DX = 0.0 ! ! D47 D(10,11,12,4) 15.0604 -DE/DX = 0.0 ! ! D48 D(13,11,12,4) 133.8291 -DE/DX = 0.0 ! ! D49 D(14,11,12,4) -103.568 -DE/DX = 0.0 ! ! D50 D(1,16,17,18) -5.1528 -DE/DX = 0.0 ! ! D51 D(1,16,17,26) 114.5778 -DE/DX = 0.0 ! ! D52 D(1,16,17,27) -126.4583 -DE/DX = 0.0 ! ! D53 D(16,17,18,19) 27.9731 -DE/DX = 0.0 ! ! D54 D(16,17,18,24) 147.1362 -DE/DX = 0.0 ! ! D55 D(16,17,18,25) -90.8983 -DE/DX = 0.0 ! ! D56 D(26,17,18,19) -89.6463 -DE/DX = 0.0 ! ! D57 D(26,17,18,24) 29.5168 -DE/DX = 0.0 ! ! D58 D(26,17,18,25) 151.4822 -DE/DX = 0.0 ! ! D59 D(27,17,18,19) 146.8558 -DE/DX = 0.0 ! ! D60 D(27,17,18,24) -93.9811 -DE/DX = 0.0 ! ! D61 D(27,17,18,25) 27.9844 -DE/DX = 0.0 ! ! D62 D(17,18,19,1) -40.1386 -DE/DX = 0.0 ! ! D63 D(17,18,19,20) -165.5518 -DE/DX = 0.0 ! ! D64 D(24,18,19,1) -160.7104 -DE/DX = 0.0 ! ! D65 D(24,18,19,20) 73.8763 -DE/DX = 0.0 ! ! D66 D(25,18,19,1) 78.0251 -DE/DX = 0.0 ! ! D67 D(25,18,19,20) -47.3881 -DE/DX = 0.0 ! ! D68 D(1,19,20,21) 59.6359 -DE/DX = 0.0 ! ! D69 D(1,19,20,22) 178.2085 -DE/DX = 0.0 ! ! D70 D(1,19,20,23) -61.2547 -DE/DX = 0.0 ! ! D71 D(18,19,20,21) 179.2531 -DE/DX = 0.0 ! ! D72 D(18,19,20,22) -62.1744 -DE/DX = 0.0 ! ! D73 D(18,19,20,23) 58.3624 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.244951 -0.181903 -0.118824 2 6 0 -0.135682 -0.213510 1.384780 3 6 0 0.943034 0.435149 2.013808 4 6 0 0.999825 0.367857 3.382103 5 6 0 0.043692 -0.308760 4.130823 6 6 0 -1.015771 -0.952292 3.539440 7 6 0 -1.086879 -0.890070 2.138421 8 1 0 -1.906322 -1.386268 1.631683 9 1 0 -1.754232 -1.483462 4.125046 10 8 0 0.367742 -0.241825 5.464027 11 6 0 1.450718 0.693379 5.546369 12 8 0 1.960469 0.882349 4.222995 13 1 0 2.234451 0.283671 6.182262 14 1 0 1.075595 1.648109 5.932849 15 1 0 1.688728 0.961588 1.434303 16 8 0 0.850952 -0.870878 -0.722601 17 6 0 1.239445 -0.175349 -1.917274 18 6 0 0.204688 0.933783 -2.075126 19 7 0 -0.184699 1.163454 -0.688772 20 6 0 -1.399657 1.940256 -0.520997 21 1 0 -1.622827 2.052125 0.540761 22 1 0 -1.257580 2.935850 -0.944552 23 1 0 -2.271973 1.476076 -1.013394 24 1 0 0.612253 1.840599 -2.525964 25 1 0 -0.646771 0.592568 -2.689890 26 1 0 2.247457 0.225062 -1.778519 27 1 0 1.245756 -0.874357 -2.756363 28 1 0 -1.183060 -0.690079 -0.416417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507901 0.000000 3 C 2.517971 1.407147 0.000000 4 C 3.756088 2.369951 1.371126 0.000000 5 C 4.261328 2.753544 2.417431 1.390174 0.000000 6 C 3.817141 2.441908 2.844198 2.414575 1.373437 7 C 2.511075 1.389418 2.427402 2.735591 2.363425 8 H 2.697207 2.138104 3.403294 3.819243 3.348027 9 H 4.688542 3.426594 3.926021 3.400615 2.147671 10 O 5.616691 4.110292 3.562761 2.259568 1.373652 11 C 5.977945 4.545101 3.578186 2.234573 2.233333 12 O 4.984767 3.694621 2.472988 1.376458 2.258599 13 H 6.787332 5.374063 4.366545 3.061417 3.059215 14 H 6.458757 5.061398 4.104599 2.855011 2.853324 15 H 2.731097 2.170663 1.081214 2.149658 3.404577 16 O 1.428368 2.417981 3.033499 4.290131 4.952108 17 C 2.331930 3.577148 3.989232 5.332532 6.166612 18 C 2.296529 3.661021 4.184874 5.543813 6.331164 19 N 1.462345 2.489588 3.017639 4.313711 5.044609 20 C 2.449213 3.141389 3.765472 4.843980 5.364771 21 H 2.706376 2.838498 3.371664 4.217617 4.608646 22 H 3.380477 4.074667 4.455120 5.514564 6.162811 23 H 2.767303 3.629005 4.536931 5.590457 5.917002 24 H 3.258778 4.480255 4.763846 6.101183 7.018249 25 H 2.715077 4.184962 4.967598 6.295306 6.914569 26 H 3.021971 3.984741 4.015893 5.311215 6.329445 27 H 3.107782 4.415218 4.955903 6.267722 7.014142 28 H 1.107634 2.137388 3.419416 4.506991 4.725221 6 7 8 9 10 6 C 0.000000 7 C 1.404202 0.000000 8 H 2.149641 1.083736 0.000000 9 H 1.081851 2.178108 2.499888 0.000000 10 O 2.474450 3.687248 4.600867 2.799519 0.000000 11 C 3.580442 4.534404 5.560523 4.126803 1.433256 12 O 3.562465 4.095515 5.178184 4.405186 2.310997 13 H 4.367613 5.362979 6.375144 4.823327 2.067996 14 H 4.106617 5.051369 6.049736 4.591602 2.071883 15 H 3.925411 3.410045 4.298345 5.007229 4.408161 16 O 4.653631 3.455576 3.662081 5.537322 6.237272 17 C 5.955281 4.729828 4.894616 6.868981 7.432892 18 C 6.047326 4.769545 4.855865 6.937044 7.632003 19 N 4.800504 3.608865 3.853515 5.713357 6.335372 20 C 5.000135 3.896290 3.994559 5.782153 6.611028 21 H 4.288020 3.390615 3.618429 5.036342 5.784732 22 H 5.939891 4.916455 5.073318 6.743724 7.335474 23 H 5.310679 4.115462 3.914479 5.952351 7.202518 24 H 6.873123 5.665694 5.834545 7.802921 8.260522 25 H 6.428632 5.069960 4.917138 7.209697 8.259044 26 H 6.349450 5.263434 5.610681 7.333803 7.497052 27 H 6.690120 5.422208 5.427024 7.531582 8.291309 28 H 3.968065 2.564457 2.280898 4.645490 6.097994 11 12 13 14 15 11 C 0.000000 12 O 1.430691 0.000000 13 H 1.089246 2.066932 0.000000 14 H 1.096171 2.071954 1.807441 0.000000 15 H 4.127671 2.803020 4.827058 4.591749 0.000000 16 O 6.488961 5.363185 7.136118 7.119746 2.951616 17 C 7.517001 6.272280 8.173323 8.060787 3.567570 18 C 7.726420 6.538481 8.528014 8.086804 3.810412 19 N 6.463168 5.367143 7.337398 6.757892 2.838649 20 C 6.818524 5.908898 7.802864 6.918407 3.784060 21 H 6.029012 5.269463 7.059218 6.043123 3.599178 22 H 7.382114 6.424659 8.367783 7.375678 4.270526 23 H 7.582976 6.759130 8.573630 7.712723 4.684343 24 H 8.196444 6.948696 8.993817 8.473680 4.197043 25 H 8.499741 7.393893 9.333377 8.856204 4.753915 26 H 7.382960 6.044217 7.961007 7.928652 3.343183 27 H 8.451933 7.232445 9.067389 9.049541 4.596586 28 H 6.663749 5.820519 7.494673 7.133149 3.794777 16 17 18 19 20 16 O 0.000000 17 C 1.435942 0.000000 18 C 2.346014 1.525062 0.000000 19 N 2.283029 2.308635 1.458200 0.000000 20 C 3.606710 3.659267 2.449944 1.451789 0.000000 21 H 4.032321 4.381344 3.381325 2.090382 1.090710 22 H 4.357333 4.106201 2.724830 2.087555 1.091235 23 H 3.917322 3.984252 2.748673 2.135375 1.104017 24 H 3.265149 2.197253 1.091641 2.113985 2.842113 25 H 2.873164 2.178175 1.104240 2.131641 2.662179 26 H 2.065496 1.093468 2.182469 2.825511 4.221930 27 H 2.071731 1.092118 2.194830 3.236326 4.462859 28 H 2.064859 2.895868 2.704457 2.122849 2.641309 21 22 23 24 25 21 H 0.000000 22 H 1.766502 0.000000 23 H 1.780061 1.778953 0.000000 24 H 3.800674 2.682670 3.277119 0.000000 25 H 3.676968 2.985007 2.496499 1.780336 0.000000 26 H 4.867886 4.508787 4.751390 2.417132 3.056504 27 H 5.259666 4.905816 4.575685 2.797391 2.395401 28 H 2.937561 3.664948 2.496866 3.752022 2.664858 26 27 28 26 H 0.000000 27 H 1.779974 0.000000 28 H 3.802796 3.377640 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 1.768338 0.451042 -0.389855 2 6 0 0.262778 0.485377 -0.313211 3 6 0 -0.438769 -0.682254 0.039679 4 6 0 -1.806583 -0.598786 0.085536 5 6 0 -2.486971 0.578702 -0.202868 6 6 0 -1.824556 1.729720 -0.553141 7 6 0 -0.423028 1.658587 -0.602577 8 1 0 0.138353 2.544163 -0.876600 9 1 0 -2.357863 2.642398 -0.783369 10 8 0 -3.840832 0.364693 -0.112422 11 6 0 -3.982635 -0.941270 0.460795 12 8 0 -2.713762 -1.595342 0.365787 13 1 0 -4.724748 -1.504857 -0.103205 14 1 0 -4.265452 -0.844637 1.515436 15 1 0 0.087400 -1.599822 0.263821 16 8 0 2.204461 -0.428891 -1.427039 17 6 0 3.390520 -1.111954 -0.992734 18 6 0 3.729485 -0.483501 0.354843 19 7 0 2.411083 -0.066249 0.817515 20 6 0 2.425992 0.862514 1.933252 21 1 0 1.404074 1.130495 2.204394 22 1 0 2.892741 0.387112 2.797504 23 1 0 2.980927 1.789656 1.706739 24 1 0 4.188723 -1.185820 1.053075 25 1 0 4.411203 0.375810 0.227598 26 1 0 3.167592 -2.178433 -0.900009 27 1 0 4.178635 -0.975704 -1.736395 28 1 0 2.134470 1.470649 -0.620510 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4613905 0.3259063 0.3131519 ********************************************************************** 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 -- -19.17306 -19.17144 -19.12477 -14.31549 -10.29440 Alpha occ. eigenvalues -- -10.25122 -10.23673 -10.23505 -10.21841 -10.20198 Alpha occ. eigenvalues -- -10.19336 -10.18083 -10.17953 -10.17759 -10.17696 Alpha occ. eigenvalues -- -1.13337 -1.05254 -1.04181 -0.91973 -0.86928 Alpha occ. eigenvalues -- -0.79042 -0.76212 -0.74840 -0.70956 -0.68065 Alpha occ. eigenvalues -- -0.63597 -0.62993 -0.61582 -0.59059 -0.53696 Alpha occ. eigenvalues -- -0.53013 -0.52530 -0.51115 -0.50376 -0.47901 Alpha occ. eigenvalues -- -0.46229 -0.45294 -0.44956 -0.43823 -0.42330 Alpha occ. eigenvalues -- -0.41534 -0.40080 -0.39680 -0.39359 -0.38840 Alpha occ. eigenvalues -- -0.37456 -0.37393 -0.36878 -0.35454 -0.33138 Alpha occ. eigenvalues -- -0.32127 -0.26675 -0.25010 -0.23479 -0.21783 Alpha virt. eigenvalues -- -0.01832 -0.00386 0.00191 0.01024 0.01555 Alpha virt. eigenvalues -- 0.02017 0.02574 0.02964 0.03770 0.03916 Alpha virt. eigenvalues -- 0.04278 0.04531 0.05485 0.06017 0.06398 Alpha virt. eigenvalues -- 0.07175 0.07431 0.08044 0.08538 0.09407 Alpha virt. eigenvalues -- 0.09612 0.10315 0.11003 0.11394 0.11869 Alpha virt. eigenvalues -- 0.12731 0.13036 0.13155 0.13733 0.14385 Alpha virt. eigenvalues -- 0.14695 0.14847 0.15260 0.15645 0.16355 Alpha virt. eigenvalues -- 0.16890 0.17226 0.17553 0.18021 0.18192 Alpha virt. eigenvalues -- 0.18796 0.19094 0.19345 0.19862 0.19948 Alpha virt. eigenvalues -- 0.20521 0.20729 0.21143 0.21443 0.22001 Alpha virt. eigenvalues -- 0.22551 0.22874 0.23573 0.23638 0.23730 Alpha virt. eigenvalues -- 0.24718 0.25299 0.25686 0.25928 0.26395 Alpha virt. eigenvalues -- 0.27235 0.27367 0.28170 0.28780 0.28976 Alpha virt. eigenvalues -- 0.29415 0.29603 0.29837 0.30432 0.30785 Alpha virt. eigenvalues -- 0.31164 0.31642 0.32138 0.32640 0.32858 Alpha virt. eigenvalues -- 0.33812 0.34331 0.34554 0.35576 0.36339 Alpha virt. eigenvalues -- 0.37620 0.37720 0.38814 0.40202 0.40533 Alpha virt. eigenvalues -- 0.40999 0.43093 0.43720 0.45387 0.46173 Alpha virt. eigenvalues -- 0.46697 0.46992 0.48143 0.48928 0.49608 Alpha virt. eigenvalues -- 0.50430 0.51269 0.51878 0.52503 0.53492 Alpha virt. eigenvalues -- 0.53556 0.55017 0.55283 0.56473 0.57097 Alpha virt. eigenvalues -- 0.58447 0.58845 0.59820 0.60358 0.61006 Alpha virt. eigenvalues -- 0.61914 0.62696 0.63745 0.64308 0.64588 Alpha virt. eigenvalues -- 0.64882 0.66138 0.66313 0.66777 0.67051 Alpha virt. eigenvalues -- 0.68303 0.68559 0.69224 0.69891 0.70113 Alpha virt. eigenvalues -- 0.70635 0.71401 0.71873 0.72419 0.73137 Alpha virt. eigenvalues -- 0.73940 0.74592 0.75562 0.76269 0.77527 Alpha virt. eigenvalues -- 0.78532 0.79851 0.80459 0.81308 0.82094 Alpha virt. eigenvalues -- 0.82435 0.83697 0.84853 0.85812 0.86404 Alpha virt. eigenvalues -- 0.87506 0.89176 0.89982 0.90821 0.91421 Alpha virt. eigenvalues -- 0.93898 0.94200 0.95281 0.96487 0.97811 Alpha virt. eigenvalues -- 0.98696 1.00641 1.01444 1.02205 1.02899 Alpha virt. eigenvalues -- 1.03914 1.05155 1.05878 1.07191 1.07991 Alpha virt. eigenvalues -- 1.09443 1.10473 1.11444 1.13065 1.13634 Alpha virt. eigenvalues -- 1.14294 1.15110 1.15453 1.17341 1.19199 Alpha virt. eigenvalues -- 1.19634 1.19817 1.20500 1.21940 1.22604 Alpha virt. eigenvalues -- 1.22938 1.23792 1.24480 1.25950 1.26914 Alpha virt. eigenvalues -- 1.28375 1.29930 1.30969 1.31459 1.33116 Alpha virt. eigenvalues -- 1.33297 1.34671 1.36610 1.36800 1.37255 Alpha virt. eigenvalues -- 1.38521 1.38720 1.42145 1.42465 1.44087 Alpha virt. eigenvalues -- 1.44728 1.46727 1.47907 1.49624 1.50166 Alpha virt. eigenvalues -- 1.51859 1.52622 1.55195 1.57231 1.58502 Alpha virt. eigenvalues -- 1.58634 1.61965 1.63863 1.64985 1.66343 Alpha virt. eigenvalues -- 1.67701 1.70374 1.71767 1.72964 1.74619 Alpha virt. eigenvalues -- 1.75187 1.75478 1.78565 1.79854 1.80833 Alpha virt. eigenvalues -- 1.82560 1.83628 1.85120 1.85626 1.86707 Alpha virt. eigenvalues -- 1.87924 1.89659 1.92336 1.95439 1.95962 Alpha virt. eigenvalues -- 1.97844 1.98135 1.99353 2.00216 2.02106 Alpha virt. eigenvalues -- 2.05919 2.06591 2.10334 2.13096 2.16100 Alpha virt. eigenvalues -- 2.18680 2.19900 2.20882 2.21551 2.22679 Alpha virt. eigenvalues -- 2.24536 2.24775 2.26509 2.27485 2.28854 Alpha virt. eigenvalues -- 2.31209 2.32680 2.36324 2.36677 2.37489 Alpha virt. eigenvalues -- 2.38771 2.40081 2.42092 2.42814 2.43867 Alpha virt. eigenvalues -- 2.46449 2.47234 2.48350 2.51429 2.53028 Alpha virt. eigenvalues -- 2.55160 2.58585 2.60666 2.61313 2.63850 Alpha virt. eigenvalues -- 2.64550 2.67515 2.70594 2.72367 2.73168 Alpha virt. eigenvalues -- 2.76578 2.78281 2.78945 2.81108 2.81897 Alpha virt. eigenvalues -- 2.85790 2.87356 2.88952 2.91995 2.92777 Alpha virt. eigenvalues -- 2.93623 2.94757 2.96628 2.99515 3.02589 Alpha virt. eigenvalues -- 3.07178 3.08240 3.10917 3.12073 3.13669 Alpha virt. eigenvalues -- 3.16752 3.18151 3.19569 3.22886 3.24539 Alpha virt. eigenvalues -- 3.25420 3.28226 3.28881 3.29665 3.30554 Alpha virt. eigenvalues -- 3.31786 3.32848 3.33915 3.34732 3.35762 Alpha virt. eigenvalues -- 3.35975 3.37025 3.38907 3.40433 3.41325 Alpha virt. eigenvalues -- 3.41892 3.42498 3.44312 3.45912 3.48325 Alpha virt. eigenvalues -- 3.50278 3.50826 3.51755 3.52958 3.53658 Alpha virt. eigenvalues -- 3.55692 3.57637 3.57932 3.58269 3.60139 Alpha virt. eigenvalues -- 3.61430 3.63047 3.64657 3.65016 3.65834 Alpha virt. eigenvalues -- 3.66371 3.68189 3.69225 3.69864 3.70569 Alpha virt. eigenvalues -- 3.73116 3.76129 3.77332 3.78096 3.81082 Alpha virt. eigenvalues -- 3.81932 3.83986 3.85959 3.87977 3.89246 Alpha virt. eigenvalues -- 3.91185 3.96040 3.96756 3.99992 4.03277 Alpha virt. eigenvalues -- 4.06624 4.07700 4.08915 4.14510 4.16076 Alpha virt. eigenvalues -- 4.17476 4.18075 4.20617 4.23844 4.27106 Alpha virt. eigenvalues -- 4.31230 4.32202 4.34836 4.44597 4.51184 Alpha virt. eigenvalues -- 4.52531 4.66577 4.79914 4.85115 4.97482 Alpha virt. eigenvalues -- 5.03022 5.06890 5.07741 5.15497 5.24128 Alpha virt. eigenvalues -- 5.27735 5.30028 5.33833 5.41864 5.46995 Alpha virt. eigenvalues -- 5.52893 5.57769 5.66737 5.69991 5.76366 Alpha virt. eigenvalues -- 5.94501 6.95715 6.97197 7.00839 7.06245 Alpha virt. eigenvalues -- 7.06948 7.10117 7.12337 7.15397 7.18304 Alpha virt. eigenvalues -- 7.30180 7.31712 7.34990 7.45013 7.51908 Alpha virt. eigenvalues -- 7.53097 23.70048 23.89471 23.92435 23.96645 Alpha virt. eigenvalues -- 24.04742 24.06700 24.10947 24.12735 24.16488 Alpha virt. eigenvalues -- 24.21184 24.25986 35.59839 50.02410 50.05943 Alpha virt. eigenvalues -- 50.09607 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.695059 -3.083637 -2.710982 0.266753 -0.445334 0.514777 2 C -3.083637 11.062032 0.858621 -1.997270 -1.274027 0.091118 3 C -2.710982 0.858621 9.424298 0.825548 -0.788411 -0.980543 4 C 0.266753 -1.997270 0.825548 8.547997 0.051125 -1.214746 5 C -0.445334 -1.274027 -0.788411 0.051125 8.662874 -0.747422 6 C 0.514777 0.091118 -0.980543 -1.214746 -0.747422 7.976575 7 C 0.573496 0.294130 -0.791967 -0.987204 -0.218299 0.840006 8 H 0.015378 -0.034136 0.011085 -0.012342 0.005789 -0.079022 9 H 0.009967 0.004969 -0.012031 -0.014700 -0.044269 0.411875 10 O -0.001850 0.021385 0.048711 0.201137 0.242473 -0.458973 11 C -0.015089 -0.005283 0.051793 -0.152822 -0.102348 -0.021311 12 O 0.049864 -0.066050 -0.402761 0.156864 0.138196 0.039909 13 H -0.000114 -0.008049 -0.011809 -0.000782 0.021760 -0.007188 14 H -0.000227 0.012771 0.018306 0.008778 -0.022304 0.019181 15 H -0.037745 -0.043576 0.459341 -0.021607 -0.010648 -0.014283 16 O 0.320142 -0.000267 -0.045688 0.074989 0.032831 -0.032243 17 C -0.343700 0.028836 0.103715 0.010346 0.009969 -0.017258 18 C 0.340419 -0.325256 -0.083136 0.021920 -0.000299 0.002347 19 N -0.173889 0.000805 0.315564 0.048920 0.061470 -0.069761 20 C -0.117988 -0.023424 -0.025038 -0.027849 -0.002032 0.036969 21 H -0.011757 0.009074 0.019055 0.006138 0.005877 -0.005247 22 H 0.012044 -0.000996 0.004094 0.002209 0.000316 -0.001641 23 H -0.014671 -0.018529 -0.011394 -0.002842 -0.000611 0.004617 24 H -0.001570 0.015509 0.007703 0.000895 0.000272 -0.000385 25 H -0.018826 0.020751 -0.009585 -0.002649 -0.000059 0.001869 26 H -0.051318 0.060793 0.001610 -0.011661 -0.000610 0.000776 27 H 0.016752 -0.034310 0.008221 0.003205 0.000271 -0.000742 28 H 0.571709 -0.281012 0.004269 0.008187 0.000975 0.003810 7 8 9 10 11 12 1 C 0.573496 0.015378 0.009967 -0.001850 -0.015089 0.049864 2 C 0.294130 -0.034136 0.004969 0.021385 -0.005283 -0.066050 3 C -0.791967 0.011085 -0.012031 0.048711 0.051793 -0.402761 4 C -0.987204 -0.012342 -0.014700 0.201137 -0.152822 0.156864 5 C -0.218299 0.005789 -0.044269 0.242473 -0.102348 0.138196 6 C 0.840006 -0.079022 0.411875 -0.458973 -0.021311 0.039909 7 C 6.407626 0.417140 -0.013939 -0.121924 0.000270 0.030540 8 H 0.417140 0.586595 -0.005286 -0.000491 -0.000129 0.000259 9 H -0.013939 -0.005286 0.568628 -0.001936 0.001385 0.000058 10 O -0.121924 -0.000491 -0.001936 8.450866 0.218180 -0.023919 11 C 0.000270 -0.000129 0.001385 0.218180 4.730948 0.225015 12 O 0.030540 0.000259 0.000058 -0.023919 0.225015 8.427318 13 H 0.002626 -0.000001 -0.000008 -0.042537 0.428673 -0.043209 14 H -0.003231 0.000000 -0.000010 -0.064788 0.420577 -0.064184 15 H -0.005281 -0.000370 0.000102 0.000243 0.002025 -0.002501 16 O -0.047690 0.000148 0.000057 0.000009 -0.000097 0.000212 17 C -0.026428 0.001049 0.000010 -0.000069 0.000699 -0.000016 18 C 0.011793 0.000188 0.000040 -0.000044 -0.001353 0.000391 19 N -0.082034 0.000325 0.000102 0.000200 0.001690 0.000870 20 C 0.038018 0.001593 0.000051 -0.000157 -0.000403 -0.000515 21 H -0.006459 -0.000128 -0.000008 0.000022 0.000153 0.000057 22 H -0.005499 -0.000011 0.000000 -0.000001 0.000004 -0.000001 23 H 0.012428 0.000311 -0.000000 0.000000 -0.000020 -0.000001 24 H -0.002191 -0.000000 0.000000 -0.000000 0.000016 -0.000000 25 H 0.011963 0.000053 0.000000 0.000000 0.000001 0.000000 26 H 0.004581 -0.000005 0.000000 0.000000 0.000015 0.000002 27 H -0.003630 0.000007 0.000000 -0.000000 -0.000002 0.000001 28 H 0.009786 0.010642 -0.000044 -0.000010 -0.000190 0.000026 13 14 15 16 17 18 1 C -0.000114 -0.000227 -0.037745 0.320142 -0.343700 0.340419 2 C -0.008049 0.012771 -0.043576 -0.000267 0.028836 -0.325256 3 C -0.011809 0.018306 0.459341 -0.045688 0.103715 -0.083136 4 C -0.000782 0.008778 -0.021607 0.074989 0.010346 0.021920 5 C 0.021760 -0.022304 -0.010648 0.032831 0.009969 -0.000299 6 C -0.007188 0.019181 -0.014283 -0.032243 -0.017258 0.002347 7 C 0.002626 -0.003231 -0.005281 -0.047690 -0.026428 0.011793 8 H -0.000001 0.000000 -0.000370 0.000148 0.001049 0.000188 9 H -0.000008 -0.000010 0.000102 0.000057 0.000010 0.000040 10 O -0.042537 -0.064788 0.000243 0.000009 -0.000069 -0.000044 11 C 0.428673 0.420577 0.002025 -0.000097 0.000699 -0.001353 12 O -0.043209 -0.064184 -0.002501 0.000212 -0.000016 0.000391 13 H 0.597784 -0.064654 -0.000008 0.000001 0.000009 -0.000001 14 H -0.064654 0.622994 -0.000004 -0.000000 -0.000022 0.000002 15 H -0.000008 -0.000004 0.543686 0.003201 -0.000845 0.002024 16 O 0.000001 -0.000000 0.003201 8.152417 0.197867 -0.129144 17 C 0.000009 -0.000022 -0.000845 0.197867 5.198315 0.013597 18 C -0.000001 0.000002 0.002024 -0.129144 0.013597 5.437935 19 N 0.000010 -0.000036 0.010550 -0.037585 -0.020755 0.208683 20 C -0.000019 0.000093 0.001105 0.004350 -0.015963 -0.127238 21 H 0.000000 -0.000005 0.000009 0.000534 0.000711 0.004281 22 H -0.000000 -0.000000 0.000004 -0.000116 -0.001293 0.005380 23 H 0.000000 0.000000 0.000026 0.000374 0.001744 -0.011941 24 H -0.000000 0.000000 0.000063 0.006534 -0.021021 0.396705 25 H 0.000000 -0.000000 -0.000000 -0.003781 -0.051089 0.398071 26 H -0.000000 -0.000000 0.000144 -0.059225 0.452768 -0.068017 27 H -0.000000 0.000000 0.000016 -0.052485 0.429187 -0.035809 28 H -0.000000 0.000000 0.000146 -0.063734 0.013661 0.004112 19 20 21 22 23 24 1 C -0.173889 -0.117988 -0.011757 0.012044 -0.014671 -0.001570 2 C 0.000805 -0.023424 0.009074 -0.000996 -0.018529 0.015509 3 C 0.315564 -0.025038 0.019055 0.004094 -0.011394 0.007703 4 C 0.048920 -0.027849 0.006138 0.002209 -0.002842 0.000895 5 C 0.061470 -0.002032 0.005877 0.000316 -0.000611 0.000272 6 C -0.069761 0.036969 -0.005247 -0.001641 0.004617 -0.000385 7 C -0.082034 0.038018 -0.006459 -0.005499 0.012428 -0.002191 8 H 0.000325 0.001593 -0.000128 -0.000011 0.000311 -0.000000 9 H 0.000102 0.000051 -0.000008 0.000000 -0.000000 0.000000 10 O 0.000200 -0.000157 0.000022 -0.000001 0.000000 -0.000000 11 C 0.001690 -0.000403 0.000153 0.000004 -0.000020 0.000016 12 O 0.000870 -0.000515 0.000057 -0.000001 -0.000001 -0.000000 13 H 0.000010 -0.000019 0.000000 -0.000000 0.000000 -0.000000 14 H -0.000036 0.000093 -0.000005 -0.000000 0.000000 0.000000 15 H 0.010550 0.001105 0.000009 0.000004 0.000026 0.000063 16 O -0.037585 0.004350 0.000534 -0.000116 0.000374 0.006534 17 C -0.020755 -0.015963 0.000711 -0.001293 0.001744 -0.021021 18 C 0.208683 -0.127238 0.004281 0.005380 -0.011941 0.396705 19 N 6.801720 0.312641 -0.045216 -0.046257 -0.052956 -0.044182 20 C 0.312641 4.970771 0.408683 0.406555 0.429872 -0.003650 21 H -0.045216 0.408683 0.541705 -0.022511 -0.038324 0.000107 22 H -0.046257 0.406555 -0.022511 0.568112 -0.042882 0.003920 23 H -0.052956 0.429872 -0.038324 -0.042882 0.603264 -0.002394 24 H -0.044182 -0.003650 0.000107 0.003920 -0.002394 0.594189 25 H -0.056578 0.016544 -0.000518 -0.002712 0.018248 -0.053752 26 H 0.002194 -0.000291 0.000028 0.000007 0.000023 -0.008113 27 H 0.008601 0.000916 0.000023 -0.000042 0.000107 0.003837 28 H -0.068217 0.022469 -0.002938 -0.001115 0.015532 -0.001279 25 26 27 28 1 C -0.018826 -0.051318 0.016752 0.571709 2 C 0.020751 0.060793 -0.034310 -0.281012 3 C -0.009585 0.001610 0.008221 0.004269 4 C -0.002649 -0.011661 0.003205 0.008187 5 C -0.000059 -0.000610 0.000271 0.000975 6 C 0.001869 0.000776 -0.000742 0.003810 7 C 0.011963 0.004581 -0.003630 0.009786 8 H 0.000053 -0.000005 0.000007 0.010642 9 H 0.000000 0.000000 0.000000 -0.000044 10 O 0.000000 0.000000 -0.000000 -0.000010 11 C 0.000001 0.000015 -0.000002 -0.000190 12 O 0.000000 0.000002 0.000001 0.000026 13 H 0.000000 -0.000000 -0.000000 -0.000000 14 H -0.000000 -0.000000 0.000000 0.000000 15 H -0.000000 0.000144 0.000016 0.000146 16 O -0.003781 -0.059225 -0.052485 -0.063734 17 C -0.051089 0.452768 0.429187 0.013661 18 C 0.398071 -0.068017 -0.035809 0.004112 19 N -0.056578 0.002194 0.008601 -0.068217 20 C 0.016544 -0.000291 0.000916 0.022469 21 H -0.000518 0.000028 0.000023 -0.002938 22 H -0.002712 0.000007 -0.000042 -0.001115 23 H 0.018248 0.000023 0.000107 0.015532 24 H -0.053752 -0.008113 0.003837 -0.001279 25 H 0.635341 0.007876 -0.010908 0.011356 26 H 0.007876 0.621419 -0.059930 -0.001631 27 H -0.010908 -0.059930 0.617397 0.003208 28 H 0.011356 -0.001631 0.003208 0.677469 Mulliken charges: 1 1 C -0.357664 2 C 0.715027 3 C -0.288591 4 C 0.211462 5 C 0.422475 6 C -0.293066 7 C -0.338628 8 H 0.081359 9 H 0.094986 10 O -0.466528 11 C 0.217604 12 O -0.466424 13 H 0.127516 14 H 0.116764 15 H 0.114183 16 O -0.321612 17 C 0.035974 18 C -0.065652 19 N -0.076880 20 C -0.306061 21 H 0.136651 22 H 0.122433 23 H 0.110019 24 H 0.108788 25 H 0.088382 26 H 0.108562 27 H 0.106108 28 H 0.062815 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.294849 2 C 0.715027 3 C -0.174408 4 C 0.211462 5 C 0.422475 6 C -0.198079 7 C -0.257269 10 O -0.466528 11 C 0.461885 12 O -0.466424 16 O -0.321612 17 C 0.250643 18 C 0.131517 19 N -0.076880 20 C 0.063041 Electronic spatial extent (au): = 3663.9558 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7259 Y= 0.3392 Z= 1.7584 Tot= 1.9323 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.3257 YY= -86.1839 ZZ= -91.6078 XY= 1.6987 XZ= 0.1465 YZ= -0.8362 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.7134 YY= -2.1448 ZZ= -7.5687 XY= 1.6987 XZ= 0.1465 YZ= -0.8362 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.0358 YYY= 0.0834 ZZZ= 11.7983 XYY= -0.5894 XXY= -34.1717 XXZ= 12.9002 XZZ= -6.0008 YZZ= -2.6937 YYZ= -7.4217 XYZ= 2.8844 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3408.1683 YYYY= -642.8310 ZZZZ= -494.0631 XXXY= 95.2330 XXXZ= -69.7904 YYYX= -25.4350 YYYZ= -11.9118 ZZZX= -1.2349 ZZZY= 2.4302 XXYY= -698.9540 XXZZ= -678.2784 YYZZ= -194.2818 XXYZ= -3.1665 YYXZ= 1.9045 ZZXY= 4.2359 N-N= 1.007432569037D+03 E-N=-3.666742110598D+03 KE= 7.047948929639D+02 B after Tr= 0.019907 0.176810 0.121659 Rot= 0.999476 -0.006507 -0.007084 0.030920 Ang= -3.71 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=1.50790051 B2=1.40714718 B3=1.37112612 B4=1.39017364 B5=1.37343671 B6=1.40420187 B7=1.08373604 B8=1.08185125 B9=1.37365229 B10=1.4332564 B11=1.37645802 B12=1.08924627 B13=1.09617128 B14=1.08121352 B15=1.42836846 B16=1.4359421 B17=1.52506222 B18=1.45819982 B19=1.45178932 B20=1.0907104 B21=1.09123452 B22=1.10401671 B23=1.091641 B24=1.10423983 B25=1.09346782 B26=1.09211766 B27=1.10763388 A1=119.44831103 A2=117.07967996 A3=122.19943589 A4=121.7825791 A5=116.60974785 A6=118.98144197 A7=121.56892554 A8=128.51461958 A9=105.41477475 A10=109.44539041 A11=109.47039916 A12=109.45190828 A13=122.01891035 A14=110.84195093 A15=109.00315161 A16=104.76257763 A17=101.38051061 A18=114.68416257 A19=109.79205895 A20=109.53337182 A21=112.62677549 A22=113.17642977 A23=110.85932496 A24=108.73560645 A25=109.31509381 A26=108.64264797 D1=-179.55790937 D2=0.09902489 D3=0.07811463 D4=-0.1400916 D5=179.88485522 D6=179.58153969 D7=-178.18639055 D8=-172.48404898 D9=-178.29082869 D10=133.82913921 D11=-103.56797489 D12=-179.95172953 D13=64.38937605 D14=-142.84972464 D15=-5.15284326 D16=27.97314219 D17=-165.55182868 D18=179.25305698 D19=-62.17439705 D20=58.36240797 D21=147.13621868 D22=-90.89831047 D23=114.57780334 D24=-126.45827547 D25=-176.65760035 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 3\\0, 1\C,-0.2449510236,-0.1819025688,-0.1188244458\C,-0.1356822945,-0.21350 99711,1.3847796417\C,0.9430338167,0.4351490765,2.0138076107\C,0.999825 1793,0.3678568189,3.3821033835\C,0.0436922518,-0.3087604863,4.13082336 19\C,-1.0157706023,-0.9522919631,3.5394401633\C,-1.0868785522,-0.89006 9957,2.1384208988\H,-1.9063219286,-1.3862682539,1.631682699\H,-1.75423 24777,-1.4834622202,4.1250461192\O,0.3677422821,-0.2418253545,5.464026 9743\C,1.4507176884,0.6933794027,5.5463692216\O,1.9604690438,0.8823486 425,4.2229947046\H,2.2344506272,0.2836709302,6.1822615787\H,1.07559533 89,1.648108687,5.9328491016\H,1.6887277168,0.9615880328,1.4343032523\O ,0.850951844,-0.87087781,-0.7226013026\C,1.2394449646,-0.1753494282,-1 .9172740906\C,0.204687503,0.9337829536,-2.075125724\N,-0.1846990999,1. 1634537387,-0.6887721893\C,-1.3996567985,1.9402558734,-0.5209971843\H, -1.6228270332,2.0521247604,0.5407605867\H,-1.2575799194,2.9358504762,- 0.9445515763\H,-2.2719731525,1.4760761384,-1.0133936087\H,0.6122531472 ,1.8405990311,-2.5259637372\H,-0.6467714949,0.5925675611,-2.6898900985 \H,2.2474574928,0.2250623823,-1.7785189546\H,1.2457557537,-0.874356947 8,-2.7563626665\H,-1.1830599675,-0.6900790899,-0.4164165292\\Version=E S64L-G16RevC.01\State=1-A\HF=-707.5843249\RMSD=7.499e-09\RMSF=5.247e-0 6\Dipole=-0.3640498,0.6342188,-0.2078478\Quadrupole=-1.929953,-4.87377 77,6.8037306,1.5395522,2.3457132,-0.6452153\PG=C01 [X(C11H13N1O3)]\\@ The archive entry for this job was punched. LET US REMEMBER, PLEASE, THAT THE SEARCH FOR THE CONSTITUTION OF THE WORLD IS ONE OF THE GREATEST AND NOBLEST PROBLEMS PRESENTED BY NATURE. -- GALILEO Job cpu time: 0 days 6 hours 23 minutes 27.4 seconds. Elapsed time: 0 days 6 hours 24 minutes 25.6 seconds. File lengths (MBytes): RWF= 143 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 2 20:41:58 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-1704971/385382/Gau-570433.chk" --------------------- C11H13O3N conformer 3 --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.2449510236,-0.1819025688,-0.1188244458 C,0,-0.1356822945,-0.2135099711,1.3847796417 C,0,0.9430338167,0.4351490765,2.0138076107 C,0,0.9998251793,0.3678568189,3.3821033835 C,0,0.0436922518,-0.3087604863,4.1308233619 C,0,-1.0157706023,-0.9522919631,3.5394401633 C,0,-1.0868785522,-0.890069957,2.1384208988 H,0,-1.9063219286,-1.3862682539,1.631682699 H,0,-1.7542324777,-1.4834622202,4.1250461192 O,0,0.3677422821,-0.2418253545,5.4640269743 C,0,1.4507176884,0.6933794027,5.5463692216 O,0,1.9604690438,0.8823486425,4.2229947046 H,0,2.2344506272,0.2836709302,6.1822615787 H,0,1.0755953389,1.648108687,5.9328491016 H,0,1.6887277168,0.9615880328,1.4343032523 O,0,0.850951844,-0.87087781,-0.7226013026 C,0,1.2394449646,-0.1753494282,-1.9172740906 C,0,0.204687503,0.9337829536,-2.075125724 N,0,-0.1846990999,1.1634537387,-0.6887721893 C,0,-1.3996567985,1.9402558734,-0.5209971843 H,0,-1.6228270332,2.0521247604,0.5407605867 H,0,-1.2575799194,2.9358504762,-0.9445515763 H,0,-2.2719731525,1.4760761384,-1.0133936087 H,0,0.6122531472,1.8405990311,-2.5259637372 H,0,-0.6467714949,0.5925675611,-2.6898900985 H,0,2.2474574928,0.2250623823,-1.7785189546 H,0,1.2457557537,-0.8743569478,-2.7563626665 H,0,-1.1830599675,-0.6900790899,-0.4164165292 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5079 calculate D2E/DX2 analytically ! ! R2 R(1,16) 1.4284 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.4623 calculate D2E/DX2 analytically ! ! R4 R(1,28) 1.1076 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4071 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3894 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3711 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.0812 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3902 calculate D2E/DX2 analytically ! ! R10 R(4,12) 1.3765 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3734 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.3737 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.4042 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0819 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0837 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.4333 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.4307 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.0892 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.0962 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4359 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.5251 calculate D2E/DX2 analytically ! ! R22 R(17,26) 1.0935 calculate D2E/DX2 analytically ! ! R23 R(17,27) 1.0921 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.4582 calculate D2E/DX2 analytically ! ! R25 R(18,24) 1.0916 calculate D2E/DX2 analytically ! ! R26 R(18,25) 1.1042 calculate D2E/DX2 analytically ! ! R27 R(19,20) 1.4518 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) 110.842 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 113.8872 calculate D2E/DX2 analytically ! ! A3 A(2,1,28) 108.6426 calculate D2E/DX2 analytically ! ! A4 A(16,1,19) 104.3238 calculate D2E/DX2 analytically ! ! A5 A(16,1,28) 108.3574 calculate D2E/DX2 analytically ! ! A6 A(19,1,28) 110.6263 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.4483 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.0971 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 120.4514 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 117.0797 calculate D2E/DX2 analytically ! ! A11 A(2,3,15) 120.9014 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 122.0189 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 122.1994 calculate D2E/DX2 analytically ! ! A14 A(3,4,12) 128.3316 calculate D2E/DX2 analytically ! ! A15 A(5,4,12) 109.4454 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 121.7826 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 109.6793 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 128.5146 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 116.6097 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 121.5689 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 121.8207 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 121.8768 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 119.1416 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 118.9814 calculate D2E/DX2 analytically ! ! A25 A(5,10,11) 105.4148 calculate D2E/DX2 analytically ! ! A26 A(10,11,12) 107.5935 calculate D2E/DX2 analytically ! ! A27 A(10,11,13) 109.3768 calculate D2E/DX2 analytically ! ! A28 A(10,11,14) 109.2681 calculate D2E/DX2 analytically ! ! A29 A(12,11,13) 109.4704 calculate D2E/DX2 analytically ! ! A30 A(12,11,14) 109.4519 calculate D2E/DX2 analytically ! ! A31 A(13,11,14) 111.5926 calculate D2E/DX2 analytically ! ! A32 A(4,12,11) 105.4889 calculate D2E/DX2 analytically ! ! A33 A(1,16,17) 109.0032 calculate D2E/DX2 analytically ! ! A34 A(16,17,18) 104.7626 calculate D2E/DX2 analytically ! ! A35 A(16,17,26) 108.7356 calculate D2E/DX2 analytically ! ! A36 A(16,17,27) 109.3151 calculate D2E/DX2 analytically ! ! A37 A(18,17,26) 111.8572 calculate D2E/DX2 analytically ! ! A38 A(18,17,27) 112.9473 calculate D2E/DX2 analytically ! ! A39 A(26,17,27) 109.0591 calculate D2E/DX2 analytically ! ! A40 A(17,18,19) 101.3805 calculate D2E/DX2 analytically ! ! A41 A(17,18,24) 113.1764 calculate D2E/DX2 analytically ! ! A42 A(17,18,25) 110.8593 calculate D2E/DX2 analytically ! ! A43 A(19,18,24) 111.1926 calculate D2E/DX2 analytically ! ! A44 A(19,18,25) 111.8431 calculate D2E/DX2 analytically ! ! A45 A(24,18,25) 108.3395 calculate D2E/DX2 analytically ! ! A46 A(1,19,18) 103.6886 calculate D2E/DX2 analytically ! ! A47 A(1,19,20) 114.3769 calculate D2E/DX2 analytically ! ! A48 A(18,19,20) 114.6842 calculate D2E/DX2 analytically ! ! A49 A(19,20,21) 109.7921 calculate D2E/DX2 analytically ! ! A50 A(19,20,22) 109.5334 calculate D2E/DX2 analytically ! ! A51 A(19,20,23) 112.6268 calculate D2E/DX2 analytically ! ! A52 A(21,20,22) 108.1137 calculate D2E/DX2 analytically ! ! A53 A(21,20,23) 108.3983 calculate D2E/DX2 analytically ! ! A54 A(22,20,23) 108.2617 calculate D2E/DX2 analytically ! ! D1 D(16,1,2,3) 64.3894 calculate D2E/DX2 analytically ! ! D2 D(16,1,2,7) -114.9631 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) -52.8769 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,7) 127.7707 calculate D2E/DX2 analytically ! ! D5 D(28,1,2,3) -176.6576 calculate D2E/DX2 analytically ! ! D6 D(28,1,2,7) 3.9899 calculate D2E/DX2 analytically ! ! D7 D(2,1,16,17) -142.8497 calculate D2E/DX2 analytically ! ! D8 D(19,1,16,17) -19.8661 calculate D2E/DX2 analytically ! ! D9 D(28,1,16,17) 98.0254 calculate D2E/DX2 analytically ! ! D10 D(2,1,19,18) 159.0314 calculate D2E/DX2 analytically ! ! D11 D(2,1,19,20) -75.3589 calculate D2E/DX2 analytically ! ! D12 D(16,1,19,18) 38.0547 calculate D2E/DX2 analytically ! ! D13 D(16,1,19,20) 163.6644 calculate D2E/DX2 analytically ! ! D14 D(28,1,19,18) -78.2678 calculate D2E/DX2 analytically ! ! D15 D(28,1,19,20) 47.342 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -179.5579 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,15) 0.4922 calculate D2E/DX2 analytically ! ! D18 D(7,2,3,4) -0.2078 calculate D2E/DX2 analytically ! ! D19 D(7,2,3,15) 179.8424 calculate D2E/DX2 analytically ! ! D20 D(1,2,7,6) 179.4947 calculate D2E/DX2 analytically ! ! D21 D(1,2,7,8) -0.3623 calculate D2E/DX2 analytically ! ! D22 D(3,2,7,6) 0.1488 calculate D2E/DX2 analytically ! ! D23 D(3,2,7,8) -179.7082 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,5) 0.099 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,12) 178.1382 calculate D2E/DX2 analytically ! ! D26 D(15,3,4,5) -179.9517 calculate D2E/DX2 analytically ! ! D27 D(15,3,4,12) -1.9125 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 0.0781 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,10) 178.4547 calculate D2E/DX2 analytically ! ! D30 D(12,4,5,6) -178.2908 calculate D2E/DX2 analytically ! ! D31 D(12,4,5,10) 0.0858 calculate D2E/DX2 analytically ! ! D32 D(3,4,12,11) 172.3266 calculate D2E/DX2 analytically ! ! D33 D(5,4,12,11) -9.4329 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,7) -0.1401 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,9) 179.5815 calculate D2E/DX2 analytically ! ! D36 D(10,5,6,7) -178.1864 calculate D2E/DX2 analytically ! ! D37 D(10,5,6,9) 1.5352 calculate D2E/DX2 analytically ! ! D38 D(4,5,10,11) 9.2797 calculate D2E/DX2 analytically ! ! D39 D(6,5,10,11) -172.484 calculate D2E/DX2 analytically ! ! D40 D(5,6,7,2) 0.0277 calculate D2E/DX2 analytically ! ! D41 D(5,6,7,8) 179.8849 calculate D2E/DX2 analytically ! ! D42 D(9,6,7,2) -179.6932 calculate D2E/DX2 analytically ! ! D43 D(9,6,7,8) 0.164 calculate D2E/DX2 analytically ! ! D44 D(5,10,11,12) -15.0036 calculate D2E/DX2 analytically ! ! D45 D(5,10,11,13) -133.8324 calculate D2E/DX2 analytically ! ! D46 D(5,10,11,14) 103.7428 calculate D2E/DX2 analytically ! ! D47 D(10,11,12,4) 15.0604 calculate D2E/DX2 analytically ! ! D48 D(13,11,12,4) 133.8291 calculate D2E/DX2 analytically ! ! D49 D(14,11,12,4) -103.568 calculate D2E/DX2 analytically ! ! D50 D(1,16,17,18) -5.1528 calculate D2E/DX2 analytically ! ! D51 D(1,16,17,26) 114.5778 calculate D2E/DX2 analytically ! ! D52 D(1,16,17,27) -126.4583 calculate D2E/DX2 analytically ! ! D53 D(16,17,18,19) 27.9731 calculate D2E/DX2 analytically ! ! D54 D(16,17,18,24) 147.1362 calculate D2E/DX2 analytically ! ! D55 D(16,17,18,25) -90.8983 calculate D2E/DX2 analytically ! ! D56 D(26,17,18,19) -89.6463 calculate D2E/DX2 analytically ! ! D57 D(26,17,18,24) 29.5168 calculate D2E/DX2 analytically ! ! D58 D(26,17,18,25) 151.4822 calculate D2E/DX2 analytically ! ! D59 D(27,17,18,19) 146.8558 calculate D2E/DX2 analytically ! ! D60 D(27,17,18,24) -93.9811 calculate D2E/DX2 analytically ! ! D61 D(27,17,18,25) 27.9844 calculate D2E/DX2 analytically ! ! D62 D(17,18,19,1) -40.1386 calculate D2E/DX2 analytically ! ! D63 D(17,18,19,20) -165.5518 calculate D2E/DX2 analytically ! ! D64 D(24,18,19,1) -160.7104 calculate D2E/DX2 analytically ! ! D65 D(24,18,19,20) 73.8763 calculate D2E/DX2 analytically ! ! D66 D(25,18,19,1) 78.0251 calculate D2E/DX2 analytically ! ! D67 D(25,18,19,20) -47.3881 calculate D2E/DX2 analytically ! ! D68 D(1,19,20,21) 59.6359 calculate D2E/DX2 analytically ! ! D69 D(1,19,20,22) 178.2085 calculate D2E/DX2 analytically ! ! D70 D(1,19,20,23) -61.2547 calculate D2E/DX2 analytically ! ! D71 D(18,19,20,21) 179.2531 calculate D2E/DX2 analytically ! ! D72 D(18,19,20,22) -62.1744 calculate D2E/DX2 analytically ! ! D73 D(18,19,20,23) 58.3624 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 -0.244951 -0.181903 -0.118824 2 6 0 -0.135682 -0.213510 1.384780 3 6 0 0.943034 0.435149 2.013808 4 6 0 0.999825 0.367857 3.382103 5 6 0 0.043692 -0.308760 4.130823 6 6 0 -1.015771 -0.952292 3.539440 7 6 0 -1.086879 -0.890070 2.138421 8 1 0 -1.906322 -1.386268 1.631683 9 1 0 -1.754232 -1.483462 4.125046 10 8 0 0.367742 -0.241825 5.464027 11 6 0 1.450718 0.693379 5.546369 12 8 0 1.960469 0.882349 4.222995 13 1 0 2.234451 0.283671 6.182262 14 1 0 1.075595 1.648109 5.932849 15 1 0 1.688728 0.961588 1.434303 16 8 0 0.850952 -0.870878 -0.722601 17 6 0 1.239445 -0.175349 -1.917274 18 6 0 0.204688 0.933783 -2.075126 19 7 0 -0.184699 1.163454 -0.688772 20 6 0 -1.399657 1.940256 -0.520997 21 1 0 -1.622827 2.052125 0.540761 22 1 0 -1.257580 2.935850 -0.944552 23 1 0 -2.271973 1.476076 -1.013394 24 1 0 0.612253 1.840599 -2.525964 25 1 0 -0.646771 0.592568 -2.689890 26 1 0 2.247457 0.225062 -1.778519 27 1 0 1.245756 -0.874357 -2.756363 28 1 0 -1.183060 -0.690079 -0.416417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507901 0.000000 3 C 2.517971 1.407147 0.000000 4 C 3.756088 2.369951 1.371126 0.000000 5 C 4.261328 2.753544 2.417431 1.390174 0.000000 6 C 3.817141 2.441908 2.844198 2.414575 1.373437 7 C 2.511075 1.389418 2.427402 2.735591 2.363425 8 H 2.697207 2.138104 3.403294 3.819243 3.348027 9 H 4.688542 3.426594 3.926021 3.400615 2.147671 10 O 5.616691 4.110292 3.562761 2.259568 1.373652 11 C 5.977945 4.545101 3.578186 2.234573 2.233333 12 O 4.984767 3.694621 2.472988 1.376458 2.258599 13 H 6.787332 5.374063 4.366545 3.061417 3.059215 14 H 6.458757 5.061398 4.104599 2.855011 2.853324 15 H 2.731097 2.170663 1.081214 2.149658 3.404577 16 O 1.428368 2.417981 3.033499 4.290131 4.952108 17 C 2.331930 3.577148 3.989232 5.332532 6.166612 18 C 2.296529 3.661021 4.184874 5.543813 6.331164 19 N 1.462345 2.489588 3.017639 4.313711 5.044609 20 C 2.449213 3.141389 3.765472 4.843980 5.364771 21 H 2.706376 2.838498 3.371664 4.217617 4.608646 22 H 3.380477 4.074667 4.455120 5.514564 6.162811 23 H 2.767303 3.629005 4.536931 5.590457 5.917002 24 H 3.258778 4.480255 4.763846 6.101183 7.018249 25 H 2.715077 4.184962 4.967598 6.295306 6.914569 26 H 3.021971 3.984741 4.015893 5.311215 6.329445 27 H 3.107782 4.415218 4.955903 6.267722 7.014142 28 H 1.107634 2.137388 3.419416 4.506991 4.725221 6 7 8 9 10 6 C 0.000000 7 C 1.404202 0.000000 8 H 2.149641 1.083736 0.000000 9 H 1.081851 2.178108 2.499888 0.000000 10 O 2.474450 3.687248 4.600867 2.799519 0.000000 11 C 3.580442 4.534404 5.560523 4.126803 1.433256 12 O 3.562465 4.095515 5.178184 4.405186 2.310997 13 H 4.367613 5.362979 6.375144 4.823327 2.067996 14 H 4.106617 5.051369 6.049736 4.591602 2.071883 15 H 3.925411 3.410045 4.298345 5.007229 4.408161 16 O 4.653631 3.455576 3.662081 5.537322 6.237272 17 C 5.955281 4.729828 4.894616 6.868981 7.432892 18 C 6.047326 4.769545 4.855865 6.937044 7.632003 19 N 4.800504 3.608865 3.853515 5.713357 6.335372 20 C 5.000135 3.896290 3.994559 5.782153 6.611028 21 H 4.288020 3.390615 3.618429 5.036342 5.784732 22 H 5.939891 4.916455 5.073318 6.743724 7.335474 23 H 5.310679 4.115462 3.914479 5.952351 7.202518 24 H 6.873123 5.665694 5.834545 7.802921 8.260522 25 H 6.428632 5.069960 4.917138 7.209697 8.259044 26 H 6.349450 5.263434 5.610681 7.333803 7.497052 27 H 6.690120 5.422208 5.427024 7.531582 8.291309 28 H 3.968065 2.564457 2.280898 4.645490 6.097994 11 12 13 14 15 11 C 0.000000 12 O 1.430691 0.000000 13 H 1.089246 2.066932 0.000000 14 H 1.096171 2.071954 1.807441 0.000000 15 H 4.127671 2.803020 4.827058 4.591749 0.000000 16 O 6.488961 5.363185 7.136118 7.119746 2.951616 17 C 7.517001 6.272280 8.173323 8.060787 3.567570 18 C 7.726420 6.538481 8.528014 8.086804 3.810412 19 N 6.463168 5.367143 7.337398 6.757892 2.838649 20 C 6.818524 5.908898 7.802864 6.918407 3.784060 21 H 6.029012 5.269463 7.059218 6.043123 3.599178 22 H 7.382114 6.424659 8.367783 7.375678 4.270526 23 H 7.582976 6.759130 8.573630 7.712723 4.684343 24 H 8.196444 6.948696 8.993817 8.473680 4.197043 25 H 8.499741 7.393893 9.333377 8.856204 4.753915 26 H 7.382960 6.044217 7.961007 7.928652 3.343183 27 H 8.451933 7.232445 9.067389 9.049541 4.596586 28 H 6.663749 5.820519 7.494673 7.133149 3.794777 16 17 18 19 20 16 O 0.000000 17 C 1.435942 0.000000 18 C 2.346014 1.525062 0.000000 19 N 2.283029 2.308635 1.458200 0.000000 20 C 3.606710 3.659267 2.449944 1.451789 0.000000 21 H 4.032321 4.381344 3.381325 2.090382 1.090710 22 H 4.357333 4.106201 2.724830 2.087555 1.091235 23 H 3.917322 3.984252 2.748673 2.135375 1.104017 24 H 3.265149 2.197253 1.091641 2.113985 2.842113 25 H 2.873164 2.178175 1.104240 2.131641 2.662179 26 H 2.065496 1.093468 2.182469 2.825511 4.221930 27 H 2.071731 1.092118 2.194830 3.236326 4.462859 28 H 2.064859 2.895868 2.704457 2.122849 2.641309 21 22 23 24 25 21 H 0.000000 22 H 1.766502 0.000000 23 H 1.780061 1.778953 0.000000 24 H 3.800674 2.682670 3.277119 0.000000 25 H 3.676968 2.985007 2.496499 1.780336 0.000000 26 H 4.867886 4.508787 4.751390 2.417132 3.056504 27 H 5.259666 4.905816 4.575685 2.797391 2.395401 28 H 2.937561 3.664948 2.496866 3.752022 2.664858 26 27 28 26 H 0.000000 27 H 1.779974 0.000000 28 H 3.802796 3.377640 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 1.768338 0.451042 -0.389855 2 6 0 0.262778 0.485377 -0.313211 3 6 0 -0.438769 -0.682254 0.039679 4 6 0 -1.806583 -0.598786 0.085536 5 6 0 -2.486971 0.578702 -0.202868 6 6 0 -1.824556 1.729720 -0.553141 7 6 0 -0.423028 1.658587 -0.602577 8 1 0 0.138353 2.544163 -0.876600 9 1 0 -2.357863 2.642398 -0.783369 10 8 0 -3.840832 0.364693 -0.112422 11 6 0 -3.982635 -0.941270 0.460795 12 8 0 -2.713762 -1.595342 0.365787 13 1 0 -4.724748 -1.504857 -0.103205 14 1 0 -4.265452 -0.844637 1.515436 15 1 0 0.087400 -1.599822 0.263821 16 8 0 2.204461 -0.428891 -1.427039 17 6 0 3.390520 -1.111954 -0.992734 18 6 0 3.729485 -0.483501 0.354843 19 7 0 2.411083 -0.066249 0.817515 20 6 0 2.425992 0.862514 1.933252 21 1 0 1.404074 1.130495 2.204394 22 1 0 2.892741 0.387112 2.797504 23 1 0 2.980927 1.789656 1.706739 24 1 0 4.188723 -1.185820 1.053075 25 1 0 4.411203 0.375810 0.227598 26 1 0 3.167592 -2.178433 -0.900009 27 1 0 4.178635 -0.975704 -1.736395 28 1 0 2.134470 1.470649 -0.620510 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4613905 0.3259063 0.3131519 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 1007.4325690374 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= 1.89D-06 NBF= 483 NBsUse= 481 1.00D-06 EigRej= 7.41D-07 NBFU= 481 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385382/Gau-570433.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) = -707.584324888 A.U. after 1 cycles NFock= 1 Conv=0.77D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 481 NBasis= 483 NAE= 55 NBE= 55 NFC= 0 NFV= 0 NROrb= 481 NOA= 55 NOB= 55 NVA= 426 NVB= 426 **** Warning!!: The largest alpha MO coefficient is 0.11445950D+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= 2.69D-14 1.15D-09 XBig12= 1.82D+02 7.73D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.69D-14 1.15D-09 XBig12= 4.76D+01 1.48D+00. 84 vectors produced by pass 2 Test12= 2.69D-14 1.15D-09 XBig12= 6.79D-01 9.69D-02. 84 vectors produced by pass 3 Test12= 2.69D-14 1.15D-09 XBig12= 2.76D-03 4.65D-03. 84 vectors produced by pass 4 Test12= 2.69D-14 1.15D-09 XBig12= 7.76D-06 1.94D-04. 79 vectors produced by pass 5 Test12= 2.69D-14 1.15D-09 XBig12= 1.36D-08 7.12D-06. 25 vectors produced by pass 6 Test12= 2.69D-14 1.15D-09 XBig12= 2.29D-11 5.48D-07. 3 vectors produced by pass 7 Test12= 2.69D-14 1.15D-09 XBig12= 3.56D-14 2.55D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 527 with 87 vectors. Isotropic polarizability for W= 0.000000 148.10 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17306 -19.17144 -19.12477 -14.31549 -10.29440 Alpha occ. eigenvalues -- -10.25122 -10.23673 -10.23505 -10.21841 -10.20198 Alpha occ. eigenvalues -- -10.19336 -10.18083 -10.17953 -10.17759 -10.17696 Alpha occ. eigenvalues -- -1.13337 -1.05254 -1.04181 -0.91973 -0.86928 Alpha occ. eigenvalues -- -0.79042 -0.76212 -0.74840 -0.70956 -0.68065 Alpha occ. eigenvalues -- -0.63597 -0.62993 -0.61582 -0.59059 -0.53696 Alpha occ. eigenvalues -- -0.53013 -0.52530 -0.51115 -0.50376 -0.47901 Alpha occ. eigenvalues -- -0.46229 -0.45294 -0.44956 -0.43823 -0.42330 Alpha occ. eigenvalues -- -0.41534 -0.40080 -0.39680 -0.39359 -0.38840 Alpha occ. eigenvalues -- -0.37456 -0.37393 -0.36878 -0.35454 -0.33138 Alpha occ. eigenvalues -- -0.32127 -0.26675 -0.25010 -0.23479 -0.21783 Alpha virt. eigenvalues -- -0.01832 -0.00386 0.00191 0.01024 0.01555 Alpha virt. eigenvalues -- 0.02017 0.02574 0.02964 0.03770 0.03916 Alpha virt. eigenvalues -- 0.04278 0.04531 0.05485 0.06017 0.06398 Alpha virt. eigenvalues -- 0.07175 0.07431 0.08044 0.08538 0.09407 Alpha virt. eigenvalues -- 0.09612 0.10315 0.11003 0.11394 0.11869 Alpha virt. eigenvalues -- 0.12731 0.13036 0.13155 0.13733 0.14385 Alpha virt. eigenvalues -- 0.14695 0.14847 0.15260 0.15645 0.16355 Alpha virt. eigenvalues -- 0.16890 0.17226 0.17553 0.18021 0.18192 Alpha virt. eigenvalues -- 0.18796 0.19095 0.19345 0.19862 0.19948 Alpha virt. eigenvalues -- 0.20521 0.20729 0.21143 0.21443 0.22001 Alpha virt. eigenvalues -- 0.22551 0.22874 0.23573 0.23638 0.23730 Alpha virt. eigenvalues -- 0.24718 0.25299 0.25686 0.25928 0.26395 Alpha virt. eigenvalues -- 0.27235 0.27367 0.28170 0.28780 0.28976 Alpha virt. eigenvalues -- 0.29415 0.29603 0.29837 0.30432 0.30785 Alpha virt. eigenvalues -- 0.31164 0.31642 0.32138 0.32640 0.32858 Alpha virt. eigenvalues -- 0.33812 0.34331 0.34554 0.35576 0.36339 Alpha virt. eigenvalues -- 0.37620 0.37720 0.38814 0.40202 0.40533 Alpha virt. eigenvalues -- 0.40999 0.43093 0.43720 0.45387 0.46173 Alpha virt. eigenvalues -- 0.46697 0.46992 0.48143 0.48928 0.49608 Alpha virt. eigenvalues -- 0.50430 0.51269 0.51878 0.52503 0.53492 Alpha virt. eigenvalues -- 0.53556 0.55017 0.55283 0.56473 0.57097 Alpha virt. eigenvalues -- 0.58447 0.58845 0.59820 0.60358 0.61006 Alpha virt. eigenvalues -- 0.61914 0.62696 0.63745 0.64308 0.64588 Alpha virt. eigenvalues -- 0.64882 0.66138 0.66313 0.66777 0.67051 Alpha virt. eigenvalues -- 0.68303 0.68559 0.69224 0.69891 0.70113 Alpha virt. eigenvalues -- 0.70635 0.71401 0.71873 0.72419 0.73137 Alpha virt. eigenvalues -- 0.73940 0.74592 0.75562 0.76269 0.77527 Alpha virt. eigenvalues -- 0.78532 0.79851 0.80459 0.81308 0.82094 Alpha virt. eigenvalues -- 0.82435 0.83697 0.84853 0.85812 0.86404 Alpha virt. eigenvalues -- 0.87506 0.89176 0.89982 0.90821 0.91421 Alpha virt. eigenvalues -- 0.93898 0.94200 0.95281 0.96487 0.97811 Alpha virt. eigenvalues -- 0.98696 1.00641 1.01444 1.02205 1.02899 Alpha virt. eigenvalues -- 1.03914 1.05155 1.05878 1.07191 1.07991 Alpha virt. eigenvalues -- 1.09443 1.10473 1.11444 1.13065 1.13634 Alpha virt. eigenvalues -- 1.14294 1.15110 1.15453 1.17341 1.19199 Alpha virt. eigenvalues -- 1.19634 1.19817 1.20500 1.21940 1.22604 Alpha virt. eigenvalues -- 1.22938 1.23792 1.24480 1.25950 1.26914 Alpha virt. eigenvalues -- 1.28375 1.29930 1.30969 1.31459 1.33116 Alpha virt. eigenvalues -- 1.33297 1.34671 1.36610 1.36800 1.37255 Alpha virt. eigenvalues -- 1.38521 1.38720 1.42145 1.42465 1.44087 Alpha virt. eigenvalues -- 1.44728 1.46727 1.47907 1.49624 1.50166 Alpha virt. eigenvalues -- 1.51859 1.52622 1.55195 1.57231 1.58502 Alpha virt. eigenvalues -- 1.58634 1.61965 1.63863 1.64985 1.66343 Alpha virt. eigenvalues -- 1.67701 1.70374 1.71767 1.72964 1.74619 Alpha virt. eigenvalues -- 1.75187 1.75478 1.78565 1.79854 1.80833 Alpha virt. eigenvalues -- 1.82560 1.83628 1.85120 1.85626 1.86707 Alpha virt. eigenvalues -- 1.87924 1.89659 1.92336 1.95439 1.95962 Alpha virt. eigenvalues -- 1.97844 1.98135 1.99353 2.00216 2.02106 Alpha virt. eigenvalues -- 2.05919 2.06591 2.10334 2.13096 2.16100 Alpha virt. eigenvalues -- 2.18680 2.19900 2.20882 2.21551 2.22679 Alpha virt. eigenvalues -- 2.24536 2.24775 2.26509 2.27485 2.28854 Alpha virt. eigenvalues -- 2.31209 2.32680 2.36324 2.36677 2.37489 Alpha virt. eigenvalues -- 2.38771 2.40081 2.42092 2.42814 2.43867 Alpha virt. eigenvalues -- 2.46449 2.47234 2.48350 2.51429 2.53028 Alpha virt. eigenvalues -- 2.55160 2.58585 2.60666 2.61313 2.63850 Alpha virt. eigenvalues -- 2.64550 2.67515 2.70594 2.72367 2.73168 Alpha virt. eigenvalues -- 2.76578 2.78281 2.78945 2.81108 2.81897 Alpha virt. eigenvalues -- 2.85790 2.87356 2.88952 2.91995 2.92777 Alpha virt. eigenvalues -- 2.93623 2.94757 2.96628 2.99515 3.02589 Alpha virt. eigenvalues -- 3.07179 3.08240 3.10917 3.12073 3.13669 Alpha virt. eigenvalues -- 3.16752 3.18151 3.19569 3.22886 3.24539 Alpha virt. eigenvalues -- 3.25420 3.28226 3.28881 3.29665 3.30554 Alpha virt. eigenvalues -- 3.31786 3.32848 3.33915 3.34732 3.35762 Alpha virt. eigenvalues -- 3.35975 3.37025 3.38907 3.40433 3.41325 Alpha virt. eigenvalues -- 3.41892 3.42498 3.44312 3.45912 3.48325 Alpha virt. eigenvalues -- 3.50278 3.50826 3.51755 3.52958 3.53658 Alpha virt. eigenvalues -- 3.55692 3.57637 3.57932 3.58269 3.60139 Alpha virt. eigenvalues -- 3.61430 3.63047 3.64657 3.65016 3.65834 Alpha virt. eigenvalues -- 3.66371 3.68189 3.69225 3.69864 3.70569 Alpha virt. eigenvalues -- 3.73116 3.76129 3.77332 3.78096 3.81082 Alpha virt. eigenvalues -- 3.81932 3.83986 3.85959 3.87977 3.89246 Alpha virt. eigenvalues -- 3.91185 3.96040 3.96756 3.99992 4.03277 Alpha virt. eigenvalues -- 4.06624 4.07700 4.08915 4.14510 4.16076 Alpha virt. eigenvalues -- 4.17476 4.18075 4.20617 4.23844 4.27106 Alpha virt. eigenvalues -- 4.31230 4.32202 4.34836 4.44597 4.51184 Alpha virt. eigenvalues -- 4.52531 4.66577 4.79914 4.85115 4.97482 Alpha virt. eigenvalues -- 5.03022 5.06890 5.07741 5.15497 5.24128 Alpha virt. eigenvalues -- 5.27735 5.30028 5.33833 5.41864 5.46995 Alpha virt. eigenvalues -- 5.52893 5.57769 5.66737 5.69991 5.76366 Alpha virt. eigenvalues -- 5.94501 6.95715 6.97197 7.00839 7.06245 Alpha virt. eigenvalues -- 7.06948 7.10117 7.12337 7.15397 7.18304 Alpha virt. eigenvalues -- 7.30180 7.31712 7.34990 7.45013 7.51908 Alpha virt. eigenvalues -- 7.53097 23.70048 23.89471 23.92435 23.96645 Alpha virt. eigenvalues -- 24.04742 24.06700 24.10947 24.12735 24.16488 Alpha virt. eigenvalues -- 24.21184 24.25986 35.59839 50.02410 50.05943 Alpha virt. eigenvalues -- 50.09607 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.695060 -3.083639 -2.710982 0.266753 -0.445334 0.514778 2 C -3.083639 11.062033 0.858622 -1.997271 -1.274027 0.091118 3 C -2.710982 0.858622 9.424299 0.825548 -0.788411 -0.980544 4 C 0.266753 -1.997271 0.825548 8.547997 0.051125 -1.214746 5 C -0.445334 -1.274027 -0.788411 0.051125 8.662875 -0.747422 6 C 0.514778 0.091118 -0.980544 -1.214746 -0.747422 7.976576 7 C 0.573497 0.294130 -0.791967 -0.987204 -0.218299 0.840006 8 H 0.015378 -0.034136 0.011085 -0.012342 0.005789 -0.079022 9 H 0.009967 0.004969 -0.012031 -0.014700 -0.044269 0.411875 10 O -0.001850 0.021385 0.048711 0.201137 0.242473 -0.458973 11 C -0.015089 -0.005283 0.051793 -0.152822 -0.102348 -0.021311 12 O 0.049864 -0.066050 -0.402761 0.156864 0.138197 0.039909 13 H -0.000114 -0.008049 -0.011809 -0.000782 0.021760 -0.007188 14 H -0.000227 0.012771 0.018306 0.008778 -0.022304 0.019181 15 H -0.037745 -0.043576 0.459341 -0.021607 -0.010648 -0.014283 16 O 0.320142 -0.000267 -0.045688 0.074989 0.032831 -0.032243 17 C -0.343700 0.028836 0.103715 0.010346 0.009969 -0.017258 18 C 0.340419 -0.325256 -0.083136 0.021920 -0.000299 0.002347 19 N -0.173889 0.000806 0.315564 0.048920 0.061470 -0.069761 20 C -0.117988 -0.023424 -0.025038 -0.027849 -0.002032 0.036969 21 H -0.011757 0.009074 0.019055 0.006138 0.005877 -0.005247 22 H 0.012044 -0.000996 0.004094 0.002209 0.000316 -0.001641 23 H -0.014671 -0.018529 -0.011394 -0.002842 -0.000611 0.004617 24 H -0.001570 0.015509 0.007703 0.000895 0.000272 -0.000385 25 H -0.018826 0.020751 -0.009585 -0.002649 -0.000059 0.001869 26 H -0.051318 0.060793 0.001610 -0.011661 -0.000610 0.000776 27 H 0.016752 -0.034310 0.008221 0.003205 0.000271 -0.000742 28 H 0.571709 -0.281012 0.004269 0.008187 0.000975 0.003810 7 8 9 10 11 12 1 C 0.573497 0.015378 0.009967 -0.001850 -0.015089 0.049864 2 C 0.294130 -0.034136 0.004969 0.021385 -0.005283 -0.066050 3 C -0.791967 0.011085 -0.012031 0.048711 0.051793 -0.402761 4 C -0.987204 -0.012342 -0.014700 0.201137 -0.152822 0.156864 5 C -0.218299 0.005789 -0.044269 0.242473 -0.102348 0.138197 6 C 0.840006 -0.079022 0.411875 -0.458973 -0.021311 0.039909 7 C 6.407626 0.417140 -0.013939 -0.121924 0.000270 0.030540 8 H 0.417140 0.586595 -0.005286 -0.000491 -0.000129 0.000259 9 H -0.013939 -0.005286 0.568628 -0.001936 0.001385 0.000058 10 O -0.121924 -0.000491 -0.001936 8.450866 0.218180 -0.023919 11 C 0.000270 -0.000129 0.001385 0.218180 4.730948 0.225015 12 O 0.030540 0.000259 0.000058 -0.023919 0.225015 8.427317 13 H 0.002626 -0.000001 -0.000008 -0.042537 0.428673 -0.043209 14 H -0.003231 0.000000 -0.000010 -0.064788 0.420577 -0.064184 15 H -0.005281 -0.000370 0.000102 0.000243 0.002025 -0.002501 16 O -0.047690 0.000148 0.000057 0.000009 -0.000097 0.000212 17 C -0.026428 0.001049 0.000010 -0.000069 0.000699 -0.000016 18 C 0.011793 0.000188 0.000040 -0.000044 -0.001353 0.000391 19 N -0.082034 0.000325 0.000102 0.000200 0.001690 0.000870 20 C 0.038018 0.001593 0.000051 -0.000157 -0.000403 -0.000515 21 H -0.006459 -0.000128 -0.000008 0.000022 0.000153 0.000057 22 H -0.005499 -0.000011 0.000000 -0.000001 0.000004 -0.000001 23 H 0.012428 0.000311 -0.000000 0.000000 -0.000020 -0.000001 24 H -0.002191 -0.000000 0.000000 -0.000000 0.000016 -0.000000 25 H 0.011963 0.000053 0.000000 0.000000 0.000001 0.000000 26 H 0.004581 -0.000005 0.000000 0.000000 0.000015 0.000002 27 H -0.003630 0.000007 0.000000 -0.000000 -0.000002 0.000001 28 H 0.009786 0.010642 -0.000044 -0.000010 -0.000190 0.000026 13 14 15 16 17 18 1 C -0.000114 -0.000227 -0.037745 0.320142 -0.343700 0.340419 2 C -0.008049 0.012771 -0.043576 -0.000267 0.028836 -0.325256 3 C -0.011809 0.018306 0.459341 -0.045688 0.103715 -0.083136 4 C -0.000782 0.008778 -0.021607 0.074989 0.010346 0.021920 5 C 0.021760 -0.022304 -0.010648 0.032831 0.009969 -0.000299 6 C -0.007188 0.019181 -0.014283 -0.032243 -0.017258 0.002347 7 C 0.002626 -0.003231 -0.005281 -0.047690 -0.026428 0.011793 8 H -0.000001 0.000000 -0.000370 0.000148 0.001049 0.000188 9 H -0.000008 -0.000010 0.000102 0.000057 0.000010 0.000040 10 O -0.042537 -0.064788 0.000243 0.000009 -0.000069 -0.000044 11 C 0.428673 0.420577 0.002025 -0.000097 0.000699 -0.001353 12 O -0.043209 -0.064184 -0.002501 0.000212 -0.000016 0.000391 13 H 0.597784 -0.064654 -0.000008 0.000001 0.000009 -0.000001 14 H -0.064654 0.622994 -0.000004 -0.000000 -0.000022 0.000002 15 H -0.000008 -0.000004 0.543686 0.003201 -0.000845 0.002024 16 O 0.000001 -0.000000 0.003201 8.152417 0.197867 -0.129144 17 C 0.000009 -0.000022 -0.000845 0.197867 5.198315 0.013597 18 C -0.000001 0.000002 0.002024 -0.129144 0.013597 5.437935 19 N 0.000010 -0.000036 0.010550 -0.037585 -0.020755 0.208683 20 C -0.000019 0.000093 0.001105 0.004350 -0.015963 -0.127238 21 H 0.000000 -0.000005 0.000009 0.000534 0.000711 0.004281 22 H -0.000000 -0.000000 0.000004 -0.000116 -0.001293 0.005380 23 H 0.000000 0.000000 0.000026 0.000374 0.001744 -0.011941 24 H -0.000000 0.000000 0.000063 0.006534 -0.021021 0.396705 25 H 0.000000 -0.000000 -0.000000 -0.003781 -0.051089 0.398071 26 H -0.000000 -0.000000 0.000144 -0.059225 0.452768 -0.068017 27 H -0.000000 0.000000 0.000016 -0.052485 0.429187 -0.035809 28 H -0.000000 0.000000 0.000146 -0.063734 0.013661 0.004112 19 20 21 22 23 24 1 C -0.173889 -0.117988 -0.011757 0.012044 -0.014671 -0.001570 2 C 0.000806 -0.023424 0.009074 -0.000996 -0.018529 0.015509 3 C 0.315564 -0.025038 0.019055 0.004094 -0.011394 0.007703 4 C 0.048920 -0.027849 0.006138 0.002209 -0.002842 0.000895 5 C 0.061470 -0.002032 0.005877 0.000316 -0.000611 0.000272 6 C -0.069761 0.036969 -0.005247 -0.001641 0.004617 -0.000385 7 C -0.082034 0.038018 -0.006459 -0.005499 0.012428 -0.002191 8 H 0.000325 0.001593 -0.000128 -0.000011 0.000311 -0.000000 9 H 0.000102 0.000051 -0.000008 0.000000 -0.000000 0.000000 10 O 0.000200 -0.000157 0.000022 -0.000001 0.000000 -0.000000 11 C 0.001690 -0.000403 0.000153 0.000004 -0.000020 0.000016 12 O 0.000870 -0.000515 0.000057 -0.000001 -0.000001 -0.000000 13 H 0.000010 -0.000019 0.000000 -0.000000 0.000000 -0.000000 14 H -0.000036 0.000093 -0.000005 -0.000000 0.000000 0.000000 15 H 0.010550 0.001105 0.000009 0.000004 0.000026 0.000063 16 O -0.037585 0.004350 0.000534 -0.000116 0.000374 0.006534 17 C -0.020755 -0.015963 0.000711 -0.001293 0.001744 -0.021021 18 C 0.208683 -0.127238 0.004281 0.005380 -0.011941 0.396705 19 N 6.801719 0.312641 -0.045216 -0.046257 -0.052956 -0.044182 20 C 0.312641 4.970771 0.408683 0.406555 0.429872 -0.003650 21 H -0.045216 0.408683 0.541705 -0.022511 -0.038324 0.000107 22 H -0.046257 0.406555 -0.022511 0.568112 -0.042882 0.003920 23 H -0.052956 0.429872 -0.038324 -0.042882 0.603265 -0.002394 24 H -0.044182 -0.003650 0.000107 0.003920 -0.002394 0.594189 25 H -0.056578 0.016544 -0.000518 -0.002712 0.018248 -0.053752 26 H 0.002194 -0.000291 0.000028 0.000007 0.000023 -0.008113 27 H 0.008601 0.000916 0.000023 -0.000042 0.000107 0.003837 28 H -0.068217 0.022469 -0.002938 -0.001115 0.015532 -0.001279 25 26 27 28 1 C -0.018826 -0.051318 0.016752 0.571709 2 C 0.020751 0.060793 -0.034310 -0.281012 3 C -0.009585 0.001610 0.008221 0.004269 4 C -0.002649 -0.011661 0.003205 0.008187 5 C -0.000059 -0.000610 0.000271 0.000975 6 C 0.001869 0.000776 -0.000742 0.003810 7 C 0.011963 0.004581 -0.003630 0.009786 8 H 0.000053 -0.000005 0.000007 0.010642 9 H 0.000000 0.000000 0.000000 -0.000044 10 O 0.000000 0.000000 -0.000000 -0.000010 11 C 0.000001 0.000015 -0.000002 -0.000190 12 O 0.000000 0.000002 0.000001 0.000026 13 H 0.000000 -0.000000 -0.000000 -0.000000 14 H -0.000000 -0.000000 0.000000 0.000000 15 H -0.000000 0.000144 0.000016 0.000146 16 O -0.003781 -0.059225 -0.052485 -0.063734 17 C -0.051089 0.452768 0.429187 0.013661 18 C 0.398071 -0.068017 -0.035809 0.004112 19 N -0.056578 0.002194 0.008601 -0.068217 20 C 0.016544 -0.000291 0.000916 0.022469 21 H -0.000518 0.000028 0.000023 -0.002938 22 H -0.002712 0.000007 -0.000042 -0.001115 23 H 0.018248 0.000023 0.000107 0.015532 24 H -0.053752 -0.008113 0.003837 -0.001279 25 H 0.635342 0.007876 -0.010908 0.011356 26 H 0.007876 0.621419 -0.059930 -0.001631 27 H -0.010908 -0.059930 0.617397 0.003208 28 H 0.011356 -0.001631 0.003208 0.677469 Mulliken charges: 1 1 C -0.357664 2 C 0.715027 3 C -0.288591 4 C 0.211462 5 C 0.422475 6 C -0.293067 7 C -0.338628 8 H 0.081359 9 H 0.094987 10 O -0.466528 11 C 0.217604 12 O -0.466424 13 H 0.127517 14 H 0.116764 15 H 0.114183 16 O -0.321612 17 C 0.035973 18 C -0.065652 19 N -0.076879 20 C -0.306061 21 H 0.136651 22 H 0.122433 23 H 0.110019 24 H 0.108788 25 H 0.088382 26 H 0.108562 27 H 0.106108 28 H 0.062815 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.294849 2 C 0.715027 3 C -0.174408 4 C 0.211462 5 C 0.422475 6 C -0.198080 7 C -0.257269 10 O -0.466528 11 C 0.461885 12 O -0.466424 16 O -0.321612 17 C 0.250643 18 C 0.131517 19 N -0.076879 20 C 0.063041 APT charges: 1 1 C 0.895886 2 C -0.133106 3 C -0.053018 4 C 0.413740 5 C 0.477944 6 C -0.068831 7 C -0.062763 8 H 0.041904 9 H 0.054386 10 O -0.826971 11 C 0.860079 12 O -0.795681 13 H -0.030374 14 H -0.064488 15 H 0.085201 16 O -0.759991 17 C 0.486598 18 C 0.315970 19 N -0.710023 20 C 0.343698 21 H -0.003660 22 H -0.021155 23 H -0.079711 24 H -0.031386 25 H -0.095693 26 H -0.055206 27 H -0.057624 28 H -0.125725 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.770160 2 C -0.133106 3 C 0.032183 4 C 0.413740 5 C 0.477944 6 C -0.014446 7 C -0.020859 10 O -0.826971 11 C 0.765217 12 O -0.795681 16 O -0.759991 17 C 0.373769 18 C 0.188891 19 N -0.710023 20 C 0.239173 Electronic spatial extent (au): = 3663.9558 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7259 Y= 0.3392 Z= 1.7584 Tot= 1.9323 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.3257 YY= -86.1839 ZZ= -91.6078 XY= 1.6987 XZ= 0.1465 YZ= -0.8362 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.7134 YY= -2.1447 ZZ= -7.5687 XY= 1.6987 XZ= 0.1465 YZ= -0.8362 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.0359 YYY= 0.0834 ZZZ= 11.7983 XYY= -0.5894 XXY= -34.1718 XXZ= 12.9002 XZZ= -6.0009 YZZ= -2.6937 YYZ= -7.4217 XYZ= 2.8843 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3408.1690 YYYY= -642.8310 ZZZZ= -494.0631 XXXY= 95.2331 XXXZ= -69.7905 YYYX= -25.4350 YYYZ= -11.9118 ZZZX= -1.2349 ZZZY= 2.4302 XXYY= -698.9540 XXZZ= -678.2785 YYZZ= -194.2818 XXYZ= -3.1665 YYXZ= 1.9045 ZZXY= 4.2359 N-N= 1.007432569037D+03 E-N=-3.666742108216D+03 KE= 7.047948939425D+02 Exact polarizability: 195.070 1.956 139.095 -4.336 -5.936 110.144 Approx polarizability: 260.232 2.971 232.597 -7.423 -18.587 165.293 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 --- -3.1838 -0.0006 0.0008 0.0010 1.9180 4.9967 Low frequencies --- 29.2215 59.0536 75.4138 Diagonal vibrational polarizability: 31.7892754 27.4221731 34.4220113 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 -- 29.2206 59.0528 75.4136 Red. masses -- 4.4137 3.4436 3.5750 Frc consts -- 0.0022 0.0071 0.0120 IR Inten -- 0.1451 1.5030 3.5212 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.04 -0.06 0.00 0.06 0.05 0.02 0.08 -0.03 2 6 -0.00 -0.02 -0.03 0.00 0.06 0.10 0.01 0.05 -0.09 3 6 -0.01 -0.05 -0.15 0.02 0.05 0.11 0.05 0.03 -0.11 4 6 -0.01 -0.03 -0.09 0.01 0.01 0.04 0.05 -0.00 -0.06 5 6 0.01 0.02 0.08 -0.01 -0.02 -0.02 0.01 -0.01 -0.00 6 6 0.02 0.05 0.20 -0.03 -0.00 -0.00 -0.02 0.01 -0.02 7 6 0.01 0.03 0.13 -0.02 0.04 0.06 -0.02 0.04 -0.06 8 1 0.02 0.05 0.21 -0.04 0.05 0.05 -0.05 0.06 -0.04 9 1 0.03 0.09 0.33 -0.04 -0.02 -0.04 -0.05 0.00 0.03 10 8 0.00 0.04 0.11 -0.01 -0.06 -0.10 0.02 -0.04 0.07 11 6 -0.00 -0.03 -0.05 -0.01 -0.08 -0.14 0.10 -0.01 0.15 12 8 -0.02 -0.05 -0.19 0.04 -0.01 0.01 0.08 -0.02 -0.04 13 1 -0.03 0.05 -0.10 0.09 -0.11 -0.24 -0.00 -0.03 0.31 14 1 0.04 -0.16 -0.03 -0.14 -0.11 -0.17 0.29 0.04 0.20 15 1 -0.02 -0.09 -0.28 0.03 0.07 0.14 0.07 0.04 -0.13 16 8 -0.02 -0.16 0.04 -0.06 0.08 0.01 0.10 0.14 -0.06 17 6 -0.01 -0.11 0.10 -0.18 -0.13 0.00 -0.11 -0.12 0.09 18 6 0.00 0.04 0.03 -0.02 -0.10 -0.06 -0.10 -0.13 0.08 19 7 0.01 0.09 -0.00 0.05 0.04 0.02 -0.09 0.01 -0.01 20 6 0.02 0.22 -0.11 0.21 0.08 -0.02 -0.08 -0.01 0.01 21 1 0.02 0.24 -0.12 0.25 0.19 0.04 -0.08 0.09 -0.07 22 1 0.03 0.31 -0.06 0.22 0.07 -0.03 -0.20 -0.07 0.04 23 1 0.02 0.19 -0.21 0.28 0.02 -0.09 0.03 -0.06 0.07 24 1 0.02 0.12 0.10 -0.04 -0.11 -0.05 -0.23 -0.18 0.12 25 1 0.00 0.03 -0.08 0.05 -0.17 -0.15 0.00 -0.22 0.10 26 1 -0.01 -0.10 0.22 -0.37 -0.08 0.09 -0.36 -0.07 0.13 27 1 -0.02 -0.19 0.08 -0.19 -0.33 -0.04 -0.02 -0.34 0.15 28 1 0.00 -0.07 -0.17 -0.00 0.06 0.04 0.02 0.09 0.04 4 5 6 A A A Frequencies -- 105.7101 153.9472 167.6600 Red. masses -- 2.6126 4.0073 2.3306 Frc consts -- 0.0172 0.0560 0.0386 IR Inten -- 7.9446 2.7430 1.0876 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.05 0.01 0.00 0.03 -0.00 0.00 -0.03 2 6 -0.01 -0.01 0.06 -0.01 -0.13 0.00 0.01 0.04 0.01 3 6 -0.02 -0.02 0.01 -0.06 -0.11 -0.02 0.03 0.04 0.03 4 6 -0.02 -0.02 -0.04 -0.07 -0.05 -0.02 0.03 0.02 0.03 5 6 -0.02 -0.02 -0.05 -0.02 -0.02 0.00 0.02 0.01 0.00 6 6 -0.01 -0.01 -0.00 0.02 -0.05 -0.02 0.01 0.03 0.03 7 6 -0.00 -0.01 0.06 0.01 -0.12 -0.01 0.01 0.04 0.04 8 1 0.01 0.00 0.10 0.05 -0.13 -0.00 0.01 0.05 0.04 9 1 0.00 -0.01 -0.02 0.06 -0.03 -0.01 -0.00 0.02 0.03 10 8 -0.02 -0.05 -0.15 -0.03 0.08 0.06 0.02 -0.03 -0.07 11 6 0.04 0.10 0.19 -0.11 0.06 -0.01 0.04 -0.00 -0.00 12 8 -0.05 -0.03 -0.14 -0.13 -0.00 0.00 0.05 0.01 0.01 13 1 -0.21 0.05 0.58 -0.12 0.12 -0.05 0.04 -0.04 0.03 14 1 0.45 0.36 0.28 -0.14 0.02 -0.01 0.06 0.04 -0.00 15 1 -0.03 -0.03 -0.00 -0.11 -0.14 0.00 0.04 0.04 0.01 16 8 -0.05 -0.01 0.04 0.19 0.20 -0.08 -0.04 -0.06 -0.01 17 6 -0.01 0.02 -0.02 -0.02 -0.06 0.08 -0.08 -0.10 0.06 18 6 0.03 0.02 -0.03 0.09 0.11 -0.05 0.03 0.14 -0.09 19 7 0.04 0.00 0.03 0.08 0.01 0.00 0.02 0.02 -0.04 20 6 0.09 0.02 0.02 0.06 0.00 0.01 -0.14 -0.11 0.05 21 1 0.10 0.01 0.07 0.05 -0.11 0.10 -0.19 -0.33 0.09 22 1 0.14 0.03 -0.00 0.18 0.05 -0.03 -0.05 -0.13 -0.01 23 1 0.07 0.02 -0.03 -0.06 0.07 -0.03 -0.31 0.03 0.17 24 1 0.07 0.03 -0.05 0.22 0.23 -0.02 0.21 0.31 -0.04 25 1 0.01 0.03 -0.05 -0.02 0.16 -0.23 -0.10 0.22 -0.32 26 1 0.02 0.02 -0.02 -0.30 0.01 0.32 -0.17 -0.06 0.31 27 1 -0.04 0.05 -0.05 0.01 -0.43 0.05 -0.12 -0.33 -0.03 28 1 -0.02 -0.00 0.04 -0.13 0.07 0.13 0.02 -0.02 -0.08 7 8 9 A A A Frequencies -- 198.2299 238.4835 245.7580 Red. masses -- 5.2378 1.0857 5.2539 Frc consts -- 0.1213 0.0364 0.1870 IR Inten -- 0.6032 0.6469 0.0529 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.08 -0.00 -0.01 0.01 -0.00 -0.01 -0.01 2 6 -0.01 0.06 0.00 0.00 0.00 -0.00 0.02 -0.03 0.11 3 6 0.00 0.05 -0.02 0.01 0.00 -0.01 0.03 0.03 0.34 4 6 0.00 0.01 -0.11 0.01 0.00 -0.01 0.02 0.02 0.17 5 6 -0.02 0.01 -0.03 0.01 0.00 -0.01 0.05 0.03 0.15 6 6 -0.04 -0.03 -0.21 0.01 0.00 -0.00 0.05 -0.02 -0.01 7 6 -0.03 -0.00 -0.20 0.01 0.01 0.00 0.04 -0.07 -0.09 8 1 -0.05 -0.02 -0.30 0.01 0.01 0.01 0.05 -0.15 -0.31 9 1 -0.05 -0.05 -0.27 0.00 0.00 0.00 0.06 -0.06 -0.15 10 8 -0.01 0.07 0.28 0.01 -0.00 -0.00 0.05 0.04 0.05 11 6 0.04 -0.06 0.02 0.01 -0.00 -0.00 0.03 0.00 -0.04 12 8 0.03 -0.03 -0.17 0.01 0.00 0.01 -0.04 -0.06 -0.28 13 1 0.02 0.04 -0.07 0.02 -0.00 -0.01 -0.09 0.10 0.03 14 1 0.06 -0.27 0.04 0.00 -0.00 -0.00 0.19 -0.04 0.01 15 1 0.01 0.07 0.02 0.01 0.00 -0.01 0.03 0.05 0.43 16 8 -0.12 -0.07 0.11 -0.00 0.02 -0.00 0.01 0.05 -0.06 17 6 -0.06 -0.00 0.02 -0.01 0.01 -0.01 -0.02 0.01 -0.04 18 6 0.03 0.07 -0.04 -0.02 -0.04 0.02 -0.02 -0.04 -0.00 19 7 0.04 0.01 0.06 -0.02 -0.03 0.02 -0.02 -0.01 -0.03 20 6 0.14 -0.08 0.14 -0.01 0.03 -0.02 -0.16 0.06 -0.10 21 1 0.17 -0.16 0.32 -0.02 -0.39 0.34 -0.21 0.03 -0.23 22 1 0.29 -0.15 0.02 0.51 0.25 -0.18 -0.22 0.17 -0.01 23 1 0.07 -0.03 0.16 -0.48 0.25 -0.26 -0.20 0.08 -0.12 24 1 0.14 0.14 -0.05 -0.05 -0.07 0.01 -0.06 -0.08 -0.02 25 1 -0.04 0.11 -0.14 0.00 -0.05 0.05 0.01 -0.06 0.03 26 1 -0.01 -0.01 0.09 -0.01 0.00 -0.05 -0.05 0.01 -0.07 27 1 -0.13 -0.01 -0.05 0.00 0.03 0.01 0.00 0.00 -0.01 28 1 0.04 -0.01 0.04 0.01 -0.00 0.05 -0.03 -0.00 -0.00 10 11 12 A A A Frequencies -- 281.5744 335.8624 348.6741 Red. masses -- 5.5592 2.9660 4.1858 Frc consts -- 0.2597 0.1971 0.2998 IR Inten -- 0.8767 0.5338 1.3195 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 -0.11 0.00 0.10 -0.09 -0.08 -0.01 -0.01 2 6 -0.01 0.08 -0.08 0.00 -0.03 -0.02 -0.04 -0.05 -0.15 3 6 -0.06 0.15 0.07 0.02 -0.06 -0.01 0.02 -0.06 -0.07 4 6 -0.08 0.13 0.11 0.01 -0.07 0.04 0.04 0.00 0.17 5 6 -0.16 0.07 0.12 0.05 -0.04 0.04 0.08 0.04 0.21 6 6 -0.14 0.06 0.07 0.02 -0.04 0.02 0.03 0.02 0.09 7 6 -0.11 0.06 -0.07 0.01 -0.04 -0.02 0.01 -0.04 -0.15 8 1 -0.19 0.07 -0.18 0.01 -0.05 -0.05 0.03 -0.09 -0.26 9 1 -0.12 0.06 0.03 -0.00 -0.06 0.02 -0.00 -0.01 0.03 10 8 -0.17 -0.09 -0.05 0.05 0.03 -0.02 0.07 -0.02 -0.11 11 6 -0.04 -0.09 0.01 -0.04 0.06 -0.02 0.03 0.03 -0.04 12 8 -0.01 0.01 -0.08 -0.07 -0.03 0.00 0.01 -0.01 -0.02 13 1 -0.06 -0.15 0.10 -0.07 0.10 -0.02 0.00 0.03 -0.01 14 1 0.05 -0.06 0.04 -0.05 0.08 -0.02 0.05 0.09 -0.04 15 1 -0.09 0.13 0.06 0.05 -0.06 -0.06 0.05 -0.07 -0.20 16 8 0.19 -0.08 -0.03 -0.05 -0.03 0.01 -0.03 0.01 -0.01 17 6 0.18 -0.07 0.07 -0.03 0.01 -0.02 -0.03 0.05 0.04 18 6 0.09 -0.04 0.06 -0.01 -0.06 0.03 -0.13 0.11 0.01 19 7 0.07 0.03 -0.07 0.07 0.25 -0.09 -0.17 -0.05 0.05 20 6 0.11 -0.10 0.02 0.00 -0.02 0.13 0.15 -0.04 0.05 21 1 0.13 -0.23 0.21 -0.02 -0.23 0.26 0.26 0.15 0.28 22 1 0.29 -0.17 -0.11 0.09 -0.23 -0.03 0.26 -0.13 -0.07 23 1 0.00 -0.02 0.07 -0.11 0.12 0.41 0.29 -0.15 -0.08 24 1 -0.03 -0.04 0.14 -0.30 -0.22 0.07 0.01 0.22 0.03 25 1 0.16 -0.09 0.11 0.28 -0.27 0.13 -0.30 0.24 -0.03 26 1 0.18 -0.07 0.08 0.01 -0.00 -0.09 -0.01 0.05 0.08 27 1 0.22 -0.09 0.11 -0.03 0.07 -0.00 -0.00 0.04 0.08 28 1 0.07 -0.02 -0.17 -0.10 0.09 -0.28 -0.04 -0.01 0.06 13 14 15 A A A Frequencies -- 406.1150 448.6386 460.6770 Red. masses -- 3.2966 4.1709 3.5549 Frc consts -- 0.3203 0.4946 0.4445 IR Inten -- 5.7139 3.1675 2.0964 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.09 0.04 0.03 -0.02 -0.06 -0.01 -0.08 2 6 -0.02 0.02 -0.01 0.01 0.19 0.05 -0.01 -0.07 0.12 3 6 0.03 0.04 0.20 0.07 0.07 -0.07 -0.03 -0.07 -0.00 4 6 0.01 -0.08 -0.15 0.03 -0.13 0.12 0.00 0.10 0.09 5 6 0.03 -0.08 -0.19 0.08 -0.12 0.07 -0.03 0.07 -0.02 6 6 0.00 0.01 0.10 -0.07 -0.11 -0.13 0.02 -0.02 -0.21 7 6 -0.01 0.02 0.02 -0.06 0.18 0.09 0.03 -0.03 0.23 8 1 -0.01 0.03 0.05 -0.17 0.27 0.14 0.11 -0.04 0.36 9 1 -0.02 0.07 0.38 -0.27 -0.28 -0.32 0.11 -0.04 -0.50 10 8 0.04 0.04 0.05 0.09 0.04 0.02 -0.02 0.01 0.04 11 6 -0.00 0.03 0.01 -0.10 0.09 -0.02 0.07 -0.05 0.00 12 8 -0.02 -0.02 0.01 -0.15 -0.10 -0.01 0.07 0.05 -0.04 13 1 -0.01 0.07 -0.02 -0.16 0.19 -0.03 0.09 -0.07 -0.00 14 1 -0.02 0.01 0.00 -0.10 0.11 -0.02 0.07 -0.08 0.01 15 1 0.09 0.16 0.53 0.26 0.12 -0.31 -0.15 -0.19 -0.22 16 8 0.04 -0.04 -0.06 0.04 -0.02 0.00 0.03 -0.02 -0.08 17 6 0.04 0.01 0.05 0.05 -0.02 0.03 0.02 0.01 0.04 18 6 -0.10 0.06 0.04 0.01 0.01 0.01 -0.10 0.05 0.04 19 7 -0.12 0.01 -0.05 -0.03 -0.07 -0.03 -0.09 0.06 -0.08 20 6 0.08 -0.05 -0.01 0.01 -0.04 -0.08 0.05 -0.04 -0.02 21 1 0.16 0.04 0.20 0.02 0.01 -0.06 0.11 0.02 0.15 22 1 0.19 -0.18 -0.14 0.03 0.01 -0.06 0.13 -0.18 -0.14 23 1 0.16 -0.11 -0.04 0.02 -0.06 -0.16 0.11 -0.07 0.02 24 1 -0.09 0.14 0.10 0.06 0.07 0.04 -0.16 0.07 0.11 25 1 -0.16 0.12 0.05 -0.07 0.07 0.01 -0.08 0.04 0.09 26 1 0.06 0.00 0.08 0.05 -0.02 0.06 0.04 0.01 0.06 27 1 0.09 0.01 0.11 0.06 -0.03 0.04 0.08 0.02 0.10 28 1 -0.02 -0.01 -0.12 0.16 -0.00 0.01 -0.13 -0.01 -0.15 16 17 18 A A A Frequencies -- 571.8588 600.8410 638.5857 Red. masses -- 6.1075 4.2664 7.0004 Frc consts -- 1.1768 0.9075 1.6819 IR Inten -- 12.7884 5.2821 9.2236 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.03 -0.04 -0.02 -0.10 -0.00 0.21 0.16 -0.03 2 6 0.19 0.06 -0.05 -0.04 -0.03 -0.12 0.22 -0.04 -0.07 3 6 -0.03 0.16 -0.03 0.01 0.00 0.04 0.25 -0.04 0.00 4 6 -0.09 0.01 0.02 0.03 0.01 0.08 0.16 0.08 0.02 5 6 -0.05 -0.01 -0.01 0.01 -0.03 -0.05 -0.14 -0.10 -0.00 6 6 0.29 -0.09 -0.00 -0.08 0.00 -0.05 -0.11 -0.23 0.06 7 6 0.32 0.07 -0.00 -0.08 0.04 0.08 -0.11 -0.24 0.08 8 1 0.26 0.11 0.02 -0.08 0.10 0.27 -0.31 -0.08 0.17 9 1 0.41 -0.03 -0.04 -0.14 -0.02 0.01 -0.01 -0.16 0.11 10 8 -0.15 -0.09 0.02 0.04 0.03 0.02 -0.18 0.09 -0.00 11 6 -0.14 -0.13 0.07 0.03 0.03 -0.02 -0.04 0.10 -0.03 12 8 -0.12 -0.08 0.01 0.01 0.00 -0.03 0.04 0.19 -0.07 13 1 -0.16 -0.14 0.10 0.02 0.04 -0.02 0.03 -0.03 0.00 14 1 -0.12 -0.12 0.08 0.03 0.02 -0.02 -0.02 0.06 -0.02 15 1 -0.05 0.15 -0.03 0.04 0.03 0.09 0.17 -0.08 0.06 16 8 -0.02 -0.01 -0.07 0.09 -0.05 -0.14 -0.04 -0.01 0.07 17 6 -0.05 0.01 -0.05 0.04 -0.10 -0.15 -0.03 -0.00 -0.02 18 6 -0.11 0.03 -0.02 -0.05 -0.04 -0.10 -0.07 0.02 -0.02 19 7 -0.08 0.02 0.05 -0.02 0.02 0.17 -0.07 -0.04 0.01 20 6 -0.01 0.06 0.09 -0.02 0.17 0.27 -0.01 -0.01 -0.02 21 1 0.02 0.09 0.17 -0.04 0.13 0.22 0.01 0.03 0.02 22 1 0.03 0.01 0.05 -0.05 0.18 0.29 0.04 0.02 -0.03 23 1 0.03 0.03 0.08 -0.04 0.18 0.28 0.00 -0.04 -0.10 24 1 0.00 0.09 -0.04 0.16 0.05 -0.15 0.07 0.13 0.00 25 1 -0.19 0.09 -0.10 -0.14 -0.01 -0.29 -0.21 0.11 -0.11 26 1 -0.02 -0.00 -0.10 0.10 -0.13 -0.29 -0.01 -0.02 -0.09 27 1 0.01 0.05 0.01 0.13 0.02 -0.05 -0.03 0.07 -0.00 28 1 0.25 -0.02 -0.04 0.01 -0.12 -0.02 0.38 0.11 0.02 19 20 21 A A A Frequencies -- 648.5950 692.9870 732.8892 Red. masses -- 3.9636 3.6355 7.9909 Frc consts -- 0.9824 1.0286 2.5288 IR Inten -- 2.7331 1.6583 4.1714 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.00 0.11 0.10 -0.05 -0.03 0.03 2 6 0.04 0.09 0.34 -0.03 -0.02 -0.00 -0.02 0.02 -0.01 3 6 0.02 -0.01 -0.05 -0.03 -0.03 0.01 -0.18 0.17 -0.04 4 6 0.00 -0.05 -0.22 -0.02 -0.00 0.01 -0.12 -0.04 0.06 5 6 -0.01 0.03 0.14 0.02 0.03 -0.00 -0.11 -0.07 0.02 6 6 -0.02 -0.01 0.06 0.02 0.05 -0.02 0.07 -0.24 0.07 7 6 -0.03 -0.04 -0.07 0.02 0.01 -0.00 0.02 -0.03 0.00 8 1 -0.08 -0.19 -0.65 0.08 -0.01 0.06 -0.12 0.05 -0.03 9 1 -0.04 -0.09 -0.25 0.04 0.07 0.00 0.02 -0.28 0.06 10 8 -0.02 -0.01 -0.04 0.03 -0.03 0.00 -0.13 0.35 -0.07 11 6 -0.01 0.04 -0.01 -0.00 -0.03 0.01 0.21 0.09 -0.10 12 8 0.03 0.03 0.05 -0.02 -0.02 0.01 0.24 -0.28 0.07 13 1 0.01 0.01 -0.00 -0.01 -0.01 0.00 0.18 0.09 -0.01 14 1 -0.01 0.03 -0.01 -0.02 -0.02 0.01 0.41 0.21 -0.08 15 1 -0.00 -0.08 -0.24 -0.03 -0.02 0.04 -0.24 0.12 -0.09 16 8 0.05 -0.04 -0.11 0.12 0.02 0.25 0.02 0.02 0.04 17 6 0.05 -0.06 -0.05 0.09 -0.15 -0.08 0.01 -0.02 -0.01 18 6 -0.08 0.00 -0.02 -0.11 -0.06 -0.14 -0.01 -0.01 -0.02 19 7 -0.05 0.02 0.02 -0.08 0.08 -0.08 -0.00 0.03 -0.02 20 6 -0.01 0.05 0.06 -0.02 -0.02 -0.06 -0.00 -0.01 -0.02 21 1 0.01 0.06 0.10 -0.01 -0.03 -0.02 -0.00 -0.02 -0.01 22 1 0.01 0.00 0.03 -0.01 -0.08 -0.11 -0.01 -0.04 -0.03 23 1 0.01 0.03 0.06 -0.02 -0.00 -0.01 0.00 0.00 0.02 24 1 0.01 0.11 0.03 0.02 0.29 0.11 -0.03 0.02 0.02 25 1 -0.15 0.04 -0.12 -0.25 0.01 -0.48 0.00 -0.02 -0.05 26 1 0.10 -0.08 -0.13 0.20 -0.21 -0.45 0.02 -0.02 -0.06 27 1 0.14 0.03 0.06 0.10 0.20 -0.02 0.01 0.03 -0.00 28 1 0.06 -0.05 -0.09 -0.08 0.15 0.07 -0.12 -0.00 0.02 22 23 24 A A A Frequencies -- 748.6460 807.2597 820.5241 Red. masses -- 3.7265 6.4053 1.4707 Frc consts -- 1.2306 2.4593 0.5834 IR Inten -- 0.4414 23.9774 46.6483 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.21 -0.15 0.09 0.02 0.01 0.03 2 6 -0.01 -0.05 -0.18 -0.09 0.04 0.01 0.01 0.02 0.06 3 6 0.00 0.02 0.07 -0.08 0.15 -0.04 -0.01 0.01 0.00 4 6 -0.02 -0.07 -0.27 -0.00 0.06 -0.03 -0.01 -0.01 -0.02 5 6 0.01 0.08 0.29 0.03 -0.16 0.05 0.00 0.03 0.09 6 6 -0.00 -0.04 -0.10 0.11 -0.34 0.07 -0.01 -0.02 -0.12 7 6 0.01 0.03 0.13 0.06 0.05 -0.03 -0.01 -0.03 -0.09 8 1 0.00 0.06 0.21 -0.10 0.17 0.04 0.02 0.17 0.62 9 1 -0.02 -0.14 -0.47 -0.08 -0.41 0.23 0.04 0.21 0.70 10 8 -0.01 -0.02 -0.04 0.06 -0.12 0.03 0.00 -0.01 -0.02 11 6 -0.01 0.03 -0.01 0.00 0.05 -0.00 -0.00 0.01 -0.01 12 8 0.02 -0.00 0.04 0.03 0.33 -0.09 0.01 -0.01 0.01 13 1 -0.01 0.02 -0.00 0.11 -0.08 -0.03 -0.01 0.02 -0.00 14 1 0.01 0.01 -0.00 -0.06 -0.08 0.01 0.01 0.01 -0.01 15 1 0.03 0.18 0.65 -0.03 0.20 -0.02 -0.02 -0.01 -0.02 16 8 -0.01 0.00 0.03 0.05 0.02 0.02 -0.01 -0.01 -0.04 17 6 -0.01 0.01 0.00 0.02 -0.01 0.00 0.00 -0.01 0.00 18 6 0.02 -0.00 -0.01 -0.00 -0.00 -0.03 -0.02 0.01 0.01 19 7 0.00 -0.01 0.00 0.02 0.07 -0.03 0.01 0.01 -0.01 20 6 0.00 -0.00 0.00 0.01 -0.01 -0.03 0.00 -0.00 -0.01 21 1 -0.00 -0.00 -0.00 -0.00 -0.04 -0.02 -0.00 -0.01 -0.01 22 1 -0.00 0.01 0.01 -0.03 -0.08 -0.05 -0.00 -0.01 -0.01 23 1 -0.00 -0.00 -0.00 0.00 0.02 0.07 0.00 -0.00 -0.00 24 1 0.01 -0.03 -0.03 -0.12 -0.03 0.02 -0.00 0.04 0.04 25 1 0.03 -0.01 0.02 0.10 -0.08 -0.01 -0.03 0.01 -0.01 26 1 -0.03 0.02 0.03 0.05 -0.02 -0.01 0.02 -0.01 -0.02 27 1 -0.04 -0.01 -0.03 0.01 0.01 -0.00 0.03 0.02 0.04 28 1 -0.00 0.01 0.02 -0.40 -0.09 0.05 0.03 -0.01 -0.00 25 26 27 A A A Frequencies -- 835.3299 869.0000 889.4954 Red. masses -- 5.2567 1.7106 1.5634 Frc consts -- 2.1611 0.7611 0.7288 IR Inten -- 4.6550 9.5300 23.9628 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.10 -0.07 0.00 -0.05 0.02 0.00 0.02 0.04 2 6 0.10 -0.01 -0.02 0.00 -0.01 -0.02 0.01 0.02 0.07 3 6 -0.26 0.16 -0.02 0.01 -0.01 -0.04 -0.01 -0.04 -0.17 4 6 -0.14 0.10 -0.03 0.01 0.00 0.02 0.00 0.02 0.07 5 6 -0.00 0.01 -0.02 -0.00 -0.00 -0.01 -0.01 0.00 -0.01 6 6 -0.05 -0.06 0.03 -0.01 0.01 0.02 0.00 0.01 0.02 7 6 -0.09 -0.17 0.06 -0.00 0.02 -0.00 -0.01 -0.02 -0.02 8 1 -0.22 -0.12 -0.03 -0.00 0.01 -0.02 -0.01 0.01 0.06 9 1 0.01 -0.06 -0.06 -0.03 -0.04 -0.13 0.01 -0.01 -0.07 10 8 0.30 -0.09 0.02 -0.01 0.01 0.00 0.01 0.01 -0.00 11 6 0.10 0.00 -0.01 -0.00 -0.00 0.00 0.01 -0.02 0.00 12 8 -0.06 0.00 0.01 0.00 -0.00 -0.00 -0.02 -0.01 -0.01 13 1 0.01 0.20 -0.09 -0.00 -0.01 0.00 0.00 -0.01 0.00 14 1 -0.02 0.06 -0.04 0.00 -0.00 0.00 0.01 0.01 -0.00 15 1 -0.63 -0.04 0.00 0.04 0.07 0.23 0.06 0.26 0.90 16 8 -0.04 -0.01 -0.01 -0.05 0.03 -0.08 0.00 -0.02 -0.02 17 6 -0.03 0.01 0.00 -0.05 -0.03 0.07 0.03 -0.01 -0.02 18 6 -0.02 0.00 0.03 -0.06 -0.02 0.10 0.00 0.01 -0.02 19 7 -0.00 -0.03 0.02 0.12 0.03 0.01 -0.03 0.01 -0.01 20 6 -0.00 -0.00 0.00 0.03 -0.04 -0.05 -0.01 0.01 0.00 21 1 -0.00 0.00 -0.00 -0.03 -0.15 -0.17 0.01 0.03 0.04 22 1 0.02 0.03 0.01 -0.04 -0.00 0.01 0.01 -0.02 -0.02 23 1 -0.00 -0.01 -0.04 -0.04 0.03 0.03 0.01 -0.01 -0.01 24 1 0.10 0.07 0.02 0.20 0.31 0.26 -0.09 -0.06 -0.03 25 1 -0.10 0.07 -0.04 -0.18 0.03 -0.34 0.04 -0.00 0.11 26 1 -0.03 0.01 -0.05 0.09 -0.09 -0.40 0.00 0.01 0.12 27 1 -0.01 0.06 0.04 0.11 0.40 0.32 0.01 -0.12 -0.06 28 1 0.30 0.07 -0.04 0.00 -0.04 0.05 0.02 0.00 0.02 28 29 30 A A A Frequencies -- 923.1065 929.0606 949.6145 Red. masses -- 3.8330 1.5003 4.8442 Frc consts -- 1.9244 0.7630 2.5737 IR Inten -- 30.9144 4.2522 20.3341 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.20 -0.15 -0.00 0.05 0.03 -0.06 -0.01 0.07 2 6 -0.09 0.01 0.01 -0.01 0.01 0.01 0.01 -0.03 -0.02 3 6 -0.06 -0.11 0.01 -0.01 -0.01 0.04 0.02 0.13 -0.04 4 6 -0.03 -0.03 0.02 -0.00 -0.01 -0.02 0.01 0.02 0.03 5 6 0.02 -0.01 0.02 0.00 -0.01 -0.02 0.00 0.01 -0.04 6 6 0.05 -0.07 -0.04 0.01 0.02 0.11 0.01 0.05 -0.01 7 6 0.04 0.08 0.02 0.00 -0.02 -0.12 -0.01 -0.11 0.05 8 1 0.05 -0.02 -0.29 0.04 0.20 0.68 0.05 -0.18 -0.05 9 1 -0.04 -0.03 0.34 -0.04 -0.19 -0.60 0.24 0.17 -0.08 10 8 -0.03 0.02 -0.01 0.00 0.01 -0.00 -0.02 -0.18 0.08 11 6 0.06 -0.04 0.00 0.01 -0.02 0.01 -0.19 0.29 -0.06 12 8 -0.00 0.07 -0.01 -0.01 0.02 0.00 0.17 -0.11 -0.01 13 1 0.10 -0.11 0.02 0.02 -0.03 0.00 -0.20 0.31 -0.07 14 1 0.06 -0.05 0.00 -0.00 -0.01 0.00 -0.07 0.07 -0.01 15 1 -0.08 -0.08 0.15 -0.02 -0.06 -0.14 0.07 0.16 -0.03 16 8 -0.13 0.05 -0.03 -0.04 -0.00 -0.04 -0.09 0.05 -0.04 17 6 0.12 -0.12 0.00 0.05 -0.04 -0.02 0.09 -0.11 -0.07 18 6 0.20 -0.07 0.09 0.03 0.00 0.02 0.10 0.02 0.09 19 7 -0.07 -0.09 0.00 -0.02 -0.00 -0.01 -0.05 0.02 -0.03 20 6 -0.02 0.03 0.07 -0.01 0.00 0.00 -0.02 0.01 -0.00 21 1 0.03 0.14 0.13 0.01 0.03 0.02 0.04 0.09 0.13 22 1 0.04 0.11 0.08 0.01 0.00 -0.01 0.04 -0.08 -0.09 23 1 0.02 -0.02 -0.06 0.01 -0.01 -0.02 0.06 -0.03 0.00 24 1 0.36 0.25 0.31 -0.01 0.05 0.10 -0.03 0.21 0.38 25 1 -0.01 0.06 -0.13 0.02 0.01 0.04 0.08 0.04 0.09 26 1 0.02 -0.11 -0.21 0.02 -0.03 0.01 0.00 -0.09 -0.09 27 1 -0.02 0.02 -0.11 0.02 -0.06 -0.05 -0.06 -0.11 -0.23 28 1 -0.03 0.21 -0.07 0.01 0.04 0.04 -0.14 0.03 0.13 31 32 33 A A A Frequencies -- 957.3018 966.9450 982.7923 Red. masses -- 3.8595 2.9658 2.6722 Frc consts -- 2.0839 1.6338 1.5207 IR Inten -- 25.0422 8.5176 11.4639 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 -0.17 0.13 0.06 0.20 -0.09 0.18 0.07 2 6 -0.03 0.00 0.07 0.00 -0.02 -0.07 -0.03 -0.00 -0.04 3 6 -0.10 -0.12 -0.00 -0.08 -0.12 0.06 0.01 0.04 0.00 4 6 -0.05 -0.05 0.04 -0.04 -0.04 0.02 0.00 0.01 -0.00 5 6 0.04 -0.03 -0.02 0.02 -0.02 0.00 -0.00 0.01 -0.00 6 6 -0.01 0.01 0.03 -0.04 -0.01 -0.01 0.04 -0.01 -0.00 7 6 0.06 0.09 -0.09 0.05 0.14 0.01 -0.01 -0.05 0.03 8 1 0.11 0.17 0.26 0.03 0.07 -0.29 -0.01 -0.09 -0.07 9 1 -0.21 -0.14 -0.13 -0.29 -0.11 0.14 0.20 0.07 -0.00 10 8 -0.07 -0.12 0.06 -0.03 -0.03 0.02 0.01 -0.01 0.00 11 6 -0.06 0.20 -0.07 0.03 0.05 -0.03 -0.03 0.01 0.00 12 8 0.14 0.01 -0.03 0.04 0.04 -0.01 0.01 -0.01 -0.00 13 1 -0.00 0.10 -0.03 0.06 -0.02 -0.00 -0.03 0.03 -0.01 14 1 0.06 -0.01 -0.01 0.07 -0.02 -0.01 -0.02 0.00 0.00 15 1 -0.27 -0.16 0.25 -0.30 -0.27 -0.00 0.08 0.06 -0.07 16 8 0.07 -0.02 0.07 -0.03 -0.05 -0.08 -0.07 -0.04 -0.09 17 6 -0.08 0.11 0.09 0.04 -0.04 -0.09 0.14 0.01 0.15 18 6 -0.04 -0.05 -0.08 -0.09 0.08 0.04 -0.08 -0.05 -0.14 19 7 0.01 -0.05 0.02 0.04 0.05 0.01 0.04 -0.03 0.02 20 6 0.01 0.01 0.03 0.01 -0.04 -0.05 0.04 -0.02 0.01 21 1 -0.02 -0.02 -0.04 -0.02 -0.07 -0.12 -0.06 -0.13 -0.26 22 1 -0.01 0.10 0.09 -0.01 -0.03 -0.04 -0.08 0.22 0.21 23 1 -0.04 0.02 -0.00 -0.01 -0.01 -0.04 -0.12 0.06 -0.06 24 1 0.20 -0.17 -0.35 -0.31 0.03 0.13 -0.06 -0.21 -0.32 25 1 -0.09 -0.02 -0.16 -0.00 0.05 0.26 0.01 -0.11 -0.09 26 1 -0.02 0.08 0.01 0.00 -0.01 0.16 0.18 0.02 0.26 27 1 0.01 0.17 0.20 0.08 -0.24 -0.10 0.34 -0.03 0.36 28 1 0.12 0.01 -0.24 0.28 0.01 0.25 -0.10 0.19 0.13 34 35 36 A A A Frequencies -- 1049.4771 1059.3470 1068.2043 Red. masses -- 2.0773 4.6456 4.8733 Frc consts -- 1.3480 3.0716 3.2763 IR Inten -- 38.0856 136.0586 133.7696 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.13 0.00 -0.03 -0.02 0.08 -0.25 -0.13 2 6 0.04 -0.01 -0.02 -0.00 0.03 -0.01 0.09 -0.02 0.02 3 6 0.00 -0.02 0.01 0.03 0.01 0.00 0.01 -0.01 -0.00 4 6 0.00 0.00 -0.00 -0.03 -0.10 0.03 0.02 0.03 -0.01 5 6 -0.01 0.00 -0.00 -0.10 0.03 -0.00 -0.00 -0.01 0.00 6 6 -0.03 0.00 -0.00 0.00 0.03 -0.01 -0.08 0.01 -0.00 7 6 0.02 0.02 0.00 0.03 -0.03 0.00 0.04 0.04 -0.02 8 1 0.00 0.02 -0.06 0.05 -0.03 0.02 0.05 0.05 0.03 9 1 -0.09 -0.03 0.02 0.30 0.19 -0.08 -0.34 -0.12 0.05 10 8 -0.00 -0.01 0.01 -0.09 -0.14 0.10 0.01 0.02 -0.01 11 6 0.02 0.01 -0.01 0.35 0.13 -0.21 -0.01 -0.01 0.01 12 8 -0.02 -0.00 0.01 -0.20 0.03 0.06 -0.01 -0.02 0.00 13 1 0.01 0.02 -0.00 0.21 0.10 0.01 -0.03 0.02 0.00 14 1 0.03 0.02 -0.01 0.45 0.21 -0.17 -0.03 0.01 0.00 15 1 -0.08 -0.07 -0.01 0.41 0.20 -0.10 -0.22 -0.13 0.07 16 8 -0.02 -0.02 -0.06 -0.01 0.02 0.01 -0.21 0.20 0.08 17 6 -0.03 0.04 0.11 0.03 -0.01 0.00 0.28 -0.05 0.10 18 6 0.12 -0.07 -0.07 -0.02 0.01 -0.00 -0.11 -0.03 -0.09 19 7 -0.09 0.04 -0.05 0.01 -0.00 -0.00 0.00 -0.00 -0.05 20 6 -0.09 0.05 -0.03 0.01 0.00 0.00 0.02 0.08 0.02 21 1 0.08 0.23 0.43 -0.01 -0.04 -0.04 -0.03 -0.14 0.03 22 1 0.10 -0.35 -0.36 -0.02 0.01 0.02 -0.08 -0.19 -0.07 23 1 0.18 -0.08 0.09 -0.02 0.02 0.03 -0.02 0.18 0.34 24 1 0.19 -0.09 -0.14 -0.04 0.00 0.00 -0.14 -0.04 -0.08 25 1 0.13 -0.11 -0.25 -0.02 0.00 0.02 -0.08 -0.05 -0.06 26 1 0.14 0.00 -0.01 -0.02 0.00 0.01 -0.15 0.07 0.18 27 1 0.07 0.22 0.26 0.00 -0.03 -0.02 0.18 -0.24 -0.01 28 1 0.09 -0.04 0.16 0.01 -0.03 0.01 0.08 -0.15 0.19 37 38 39 A A A Frequencies -- 1113.4206 1122.9634 1140.8698 Red. masses -- 2.2584 1.6500 1.5109 Frc consts -- 1.6496 1.2259 1.1587 IR Inten -- 29.1299 21.9463 8.1628 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 -0.01 -0.04 0.02 0.01 -0.02 0.02 0.01 2 6 0.08 0.01 -0.00 -0.01 0.02 -0.00 0.02 -0.02 0.00 3 6 0.07 -0.09 0.02 0.03 -0.06 0.01 0.01 0.03 -0.01 4 6 0.06 0.14 -0.04 0.02 0.06 -0.02 0.01 0.03 -0.01 5 6 -0.13 0.03 -0.00 -0.06 0.02 -0.00 0.02 -0.02 0.00 6 6 -0.00 -0.07 0.02 0.04 -0.05 0.01 -0.02 0.01 -0.00 7 6 0.03 0.09 -0.03 -0.02 0.04 -0.01 0.02 -0.01 0.00 8 1 -0.23 0.26 -0.05 -0.24 0.18 -0.04 0.17 -0.09 0.02 9 1 0.04 -0.04 0.01 0.25 0.06 -0.03 -0.25 -0.10 0.04 10 8 0.05 -0.03 0.01 0.03 -0.02 0.00 0.02 0.02 0.04 11 6 0.01 0.01 -0.03 -0.00 0.01 -0.00 -0.07 -0.08 -0.15 12 8 -0.03 -0.07 0.03 -0.00 -0.03 0.01 0.01 0.02 0.04 13 1 -0.19 0.28 -0.03 -0.09 0.14 -0.03 -0.47 -0.17 0.46 14 1 0.01 0.14 -0.04 -0.01 0.05 -0.01 0.51 0.31 -0.03 15 1 -0.33 -0.30 0.11 -0.08 -0.12 0.03 -0.06 -0.00 -0.00 16 8 0.01 0.01 0.00 0.01 -0.03 -0.00 0.01 -0.01 -0.00 17 6 -0.03 -0.05 0.03 0.03 0.07 -0.05 0.00 0.01 -0.01 18 6 0.02 0.06 -0.03 -0.00 -0.10 0.05 0.00 -0.02 0.01 19 7 0.00 -0.02 -0.02 -0.01 0.03 0.04 -0.00 0.01 0.00 20 6 -0.00 -0.03 0.05 0.03 0.03 -0.08 0.01 -0.01 -0.00 21 1 0.01 0.12 -0.05 -0.04 -0.25 -0.05 -0.00 -0.02 -0.03 22 1 0.04 0.22 0.17 -0.11 -0.24 -0.15 -0.01 0.02 0.02 23 1 -0.02 -0.09 -0.23 -0.03 0.18 0.34 -0.01 0.01 -0.01 24 1 -0.27 -0.01 0.09 0.38 0.05 -0.04 0.07 0.02 0.01 25 1 0.24 -0.10 0.01 -0.32 0.14 -0.02 -0.05 0.02 -0.01 26 1 0.16 -0.10 -0.11 -0.19 0.13 0.14 -0.03 0.02 0.02 27 1 -0.08 0.19 0.01 0.05 -0.26 -0.09 0.01 -0.04 -0.02 28 1 -0.15 0.01 -0.03 -0.05 0.01 -0.02 -0.08 0.03 -0.03 40 41 42 A A A Frequencies -- 1146.9971 1163.4085 1183.5416 Red. masses -- 1.6239 1.5065 2.3397 Frc consts -- 1.2587 1.2014 1.9310 IR Inten -- 3.8859 8.8619 51.0205 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 -0.02 -0.02 0.03 -0.00 -0.02 0.02 -0.07 2 6 -0.06 0.02 -0.00 0.01 0.01 0.00 -0.01 0.01 0.01 3 6 -0.02 -0.05 0.01 -0.00 0.01 -0.00 0.00 0.00 -0.00 4 6 -0.03 -0.03 0.01 0.00 -0.00 0.00 0.01 0.01 -0.00 5 6 0.05 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 6 6 0.09 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.00 7 6 -0.11 0.01 0.00 0.01 -0.01 0.00 0.01 -0.00 -0.00 8 1 -0.48 0.23 -0.04 0.09 -0.06 0.01 0.09 -0.05 0.02 9 1 0.57 0.23 -0.10 -0.08 -0.03 0.01 -0.06 -0.03 0.01 10 8 0.00 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 -0.05 -0.03 -0.05 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 8 0.04 0.03 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 13 1 -0.16 -0.15 0.20 0.01 -0.01 0.00 -0.02 0.04 -0.01 14 1 0.21 0.06 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 15 1 0.03 -0.02 0.01 -0.03 -0.01 0.01 0.01 0.01 0.00 16 8 -0.01 0.03 0.01 0.03 -0.00 -0.01 -0.02 0.04 -0.00 17 6 -0.00 -0.03 0.02 -0.06 -0.05 0.03 0.02 -0.14 -0.01 18 6 -0.01 0.05 -0.02 0.03 0.05 -0.02 0.00 0.09 0.02 19 7 0.01 -0.02 -0.01 -0.05 -0.09 -0.01 0.01 0.09 0.21 20 6 -0.02 0.02 0.00 0.09 0.09 -0.03 -0.04 -0.07 -0.13 21 1 0.01 0.04 0.08 -0.07 -0.38 -0.14 0.03 -0.01 0.10 22 1 0.02 -0.06 -0.06 -0.21 -0.23 -0.05 0.04 -0.20 -0.24 23 1 0.04 -0.01 0.03 -0.10 0.32 0.50 0.10 -0.10 -0.02 24 1 -0.16 -0.05 -0.03 -0.21 -0.02 0.06 0.22 -0.38 -0.58 25 1 0.12 -0.05 0.03 0.10 0.01 0.16 0.06 0.07 0.27 26 1 0.06 -0.05 -0.06 0.27 -0.13 -0.04 0.21 -0.19 -0.17 27 1 -0.00 0.09 0.04 -0.21 0.25 -0.07 0.01 0.11 0.02 28 1 0.20 -0.06 0.09 0.06 0.02 0.11 -0.04 0.03 -0.05 43 44 45 A A A Frequencies -- 1202.1428 1217.3562 1224.6401 Red. masses -- 1.4490 1.3790 1.2969 Frc consts -- 1.2337 1.2041 1.1460 IR Inten -- 6.4762 17.7197 16.6839 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.01 0.02 0.01 -0.01 0.04 -0.02 0.03 2 6 -0.11 -0.00 0.00 -0.08 0.01 0.00 -0.04 -0.00 -0.01 3 6 0.00 -0.03 0.01 0.00 -0.03 0.01 -0.01 -0.02 0.01 4 6 -0.01 0.04 -0.01 0.01 0.04 -0.02 -0.01 0.01 -0.00 5 6 -0.08 0.03 -0.01 -0.08 0.01 0.00 -0.04 0.01 -0.00 6 6 0.00 -0.05 0.01 -0.00 -0.03 0.01 -0.00 -0.02 0.01 7 6 0.02 0.00 -0.00 0.03 0.01 -0.01 0.01 0.01 -0.00 8 1 0.23 -0.12 0.02 0.19 -0.09 0.01 0.05 -0.02 -0.01 9 1 -0.05 -0.08 0.03 0.02 -0.02 0.01 0.04 0.00 -0.00 10 8 0.04 -0.00 -0.02 0.05 -0.00 0.03 0.03 0.00 0.01 11 6 -0.01 -0.03 0.00 -0.02 0.01 -0.00 -0.01 -0.00 0.00 12 8 0.02 0.01 0.02 0.02 -0.03 -0.02 0.01 -0.00 -0.01 13 1 -0.35 0.53 -0.11 0.21 -0.40 0.10 0.03 -0.09 0.03 14 1 0.23 -0.36 0.10 -0.33 0.60 -0.14 -0.09 0.17 -0.04 15 1 0.41 0.18 -0.08 0.20 0.08 -0.04 0.16 0.07 -0.04 16 8 -0.00 -0.00 0.01 -0.00 -0.01 0.02 -0.00 0.04 -0.02 17 6 -0.01 -0.00 -0.01 -0.01 -0.00 -0.02 -0.00 -0.02 0.04 18 6 -0.02 0.02 0.01 -0.01 0.04 0.01 -0.03 -0.07 0.01 19 7 0.03 -0.03 -0.03 0.03 -0.04 -0.02 0.01 0.04 -0.05 20 6 -0.02 0.03 0.01 -0.02 0.03 0.00 0.00 -0.01 0.03 21 1 0.01 0.04 0.08 0.01 0.03 0.10 -0.00 0.05 -0.05 22 1 0.03 -0.05 -0.05 0.03 -0.07 -0.08 0.03 0.10 0.08 23 1 0.05 -0.01 0.04 0.06 -0.01 0.06 -0.03 -0.02 -0.10 24 1 -0.04 -0.02 -0.02 -0.06 -0.02 -0.02 0.20 -0.04 -0.11 25 1 0.02 0.00 0.02 0.07 -0.02 0.01 -0.29 0.16 0.14 26 1 -0.06 0.01 -0.04 -0.17 0.03 -0.13 0.47 -0.10 0.33 27 1 0.08 -0.02 0.08 0.19 -0.07 0.16 -0.42 0.19 -0.34 28 1 0.18 -0.02 0.08 0.11 0.01 0.09 0.08 -0.05 -0.08 46 47 48 A A A Frequencies -- 1237.3529 1272.2179 1276.5203 Red. masses -- 2.1419 3.0468 1.9700 Frc consts -- 1.9321 2.9055 1.8913 IR Inten -- 16.6994 228.1412 151.6993 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.02 0.05 0.02 -0.04 -0.08 0.05 -0.06 2 6 -0.04 0.05 -0.00 -0.15 -0.06 0.03 0.05 0.06 -0.01 3 6 -0.02 -0.04 0.01 0.07 0.05 -0.02 -0.02 -0.01 0.00 4 6 -0.01 -0.02 0.01 0.04 0.18 -0.05 0.01 -0.08 0.02 5 6 -0.06 0.02 -0.00 0.14 -0.03 0.00 -0.05 -0.00 0.00 6 6 -0.02 -0.02 0.01 0.15 -0.02 -0.00 -0.07 0.00 0.00 7 6 0.03 -0.01 0.00 -0.13 0.01 0.00 0.05 -0.01 -0.00 8 1 0.15 -0.09 0.02 0.16 -0.18 0.05 0.09 -0.03 0.01 9 1 0.10 0.04 -0.02 -0.28 -0.25 0.08 0.19 0.14 -0.05 10 8 0.04 0.01 -0.00 -0.09 -0.03 0.02 0.03 0.01 -0.01 11 6 -0.02 -0.01 0.00 0.05 0.03 -0.01 -0.02 -0.01 0.00 12 8 0.03 0.01 -0.01 -0.07 -0.07 0.02 0.02 0.03 -0.01 13 1 -0.02 -0.02 0.02 0.05 0.04 -0.02 -0.03 0.01 0.00 14 1 -0.03 0.08 -0.01 -0.09 0.05 -0.04 0.05 -0.04 0.02 15 1 0.15 0.06 -0.02 -0.25 -0.11 0.05 -0.10 -0.05 0.03 16 8 -0.00 0.01 -0.02 0.01 -0.01 -0.01 0.02 -0.02 -0.00 17 6 0.03 0.06 0.03 0.01 0.04 0.01 0.03 0.03 -0.01 18 6 0.07 -0.03 -0.07 -0.05 -0.02 -0.01 -0.09 -0.01 0.01 19 7 -0.13 0.10 0.14 0.05 -0.01 0.07 0.12 -0.06 0.06 20 6 0.06 -0.09 -0.05 -0.04 0.00 -0.03 -0.08 0.03 -0.03 21 1 -0.02 -0.14 -0.25 0.01 0.03 0.12 0.02 0.09 0.27 22 1 -0.10 0.08 0.12 0.04 -0.08 -0.11 0.10 -0.15 -0.22 23 1 -0.14 0.03 -0.09 0.10 -0.07 0.01 0.21 -0.11 0.07 24 1 -0.23 0.18 0.33 -0.16 0.12 0.19 -0.14 0.12 0.18 25 1 0.28 -0.25 -0.37 0.11 -0.18 -0.29 0.11 -0.21 -0.33 26 1 -0.05 0.08 0.04 0.15 0.03 0.23 0.19 0.02 0.29 27 1 -0.12 -0.02 -0.14 -0.23 0.03 -0.24 -0.26 -0.00 -0.31 28 1 0.36 -0.18 -0.09 0.24 0.00 0.17 -0.10 0.12 0.26 49 50 51 A A A Frequencies -- 1282.5776 1323.4397 1363.1759 Red. masses -- 1.3939 1.2171 2.7938 Frc consts -- 1.3510 1.2560 3.0587 IR Inten -- 4.7395 5.1351 10.1578 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.02 0.00 -0.02 -0.06 -0.14 -0.00 0.01 2 6 0.06 -0.11 0.03 0.00 0.00 0.02 0.01 0.19 -0.05 3 6 -0.01 -0.02 0.01 0.00 0.00 -0.00 -0.06 -0.08 0.02 4 6 -0.08 0.03 -0.00 0.00 -0.00 -0.00 0.03 -0.00 0.00 5 6 0.01 0.05 -0.02 -0.00 -0.00 0.00 0.09 0.20 -0.06 6 6 0.02 0.02 -0.01 -0.00 0.00 -0.00 0.03 -0.05 0.01 7 6 0.02 0.01 -0.00 0.00 0.00 -0.00 0.04 -0.15 0.04 8 1 -0.47 0.31 -0.06 -0.00 0.01 0.01 -0.31 0.04 0.00 9 1 -0.35 -0.18 0.07 0.01 0.01 -0.00 -0.40 -0.29 0.10 10 8 0.01 -0.01 0.01 0.00 0.00 -0.00 -0.03 -0.02 0.01 11 6 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 12 8 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.02 -0.03 0.01 13 1 0.04 -0.06 0.01 -0.00 0.00 -0.00 0.02 -0.12 0.07 14 1 -0.03 0.04 -0.01 0.00 -0.00 0.00 0.01 -0.08 0.01 15 1 0.51 0.25 -0.10 -0.01 -0.00 0.00 0.07 -0.01 0.00 16 8 -0.00 -0.01 -0.01 0.02 -0.05 -0.01 0.02 0.01 0.01 17 6 0.00 0.01 0.00 0.00 0.00 0.02 0.02 -0.00 0.01 18 6 -0.01 -0.00 -0.01 0.00 0.01 0.04 -0.01 0.01 0.03 19 7 -0.00 -0.01 0.04 -0.04 0.06 -0.04 0.04 0.00 -0.04 20 6 -0.01 -0.00 -0.02 0.03 -0.02 0.02 -0.01 0.00 0.01 21 1 -0.00 -0.02 0.02 0.01 0.03 -0.10 0.01 0.05 0.03 22 1 -0.00 -0.05 -0.04 -0.03 0.09 0.11 0.02 0.03 0.01 23 1 0.02 -0.01 0.01 -0.09 0.04 -0.04 0.01 0.00 0.03 24 1 -0.08 0.05 0.08 0.16 -0.11 -0.18 0.10 -0.06 -0.10 25 1 0.07 -0.08 -0.12 0.04 -0.03 -0.08 0.00 -0.00 -0.00 26 1 0.04 0.01 0.06 -0.13 0.02 -0.14 -0.09 0.01 -0.10 27 1 -0.07 0.01 -0.07 -0.14 0.02 -0.13 -0.04 -0.03 -0.07 28 1 -0.26 0.13 0.04 -0.00 0.20 0.86 0.57 -0.27 0.00 52 53 54 A A A Frequencies -- 1372.9847 1386.1958 1426.2324 Red. masses -- 1.4667 1.3601 1.4258 Frc consts -- 1.6290 1.5398 1.7088 IR Inten -- 10.2051 2.6505 21.8276 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.06 -0.00 -0.02 -0.04 0.04 -0.01 0.00 2 6 -0.00 0.02 0.00 -0.00 0.02 0.00 -0.02 0.03 -0.01 3 6 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.06 0.00 0.00 4 6 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.06 -0.04 0.01 5 6 0.01 0.02 -0.00 0.01 0.02 -0.00 0.06 0.01 -0.00 6 6 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.00 7 6 0.00 -0.01 0.00 0.01 -0.01 0.00 0.02 -0.04 0.01 8 1 -0.02 0.00 0.01 -0.03 0.01 0.01 -0.12 0.05 -0.01 9 1 -0.02 -0.02 0.01 -0.02 -0.02 0.01 -0.02 0.00 0.00 10 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.06 -0.01 0.01 11 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.05 -0.09 0.02 12 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.03 0.03 -0.01 13 1 -0.00 -0.01 0.01 0.00 -0.01 0.01 -0.34 0.55 -0.11 14 1 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.35 0.56 -0.15 15 1 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.02 0.03 -0.01 16 8 0.00 -0.01 0.00 -0.02 0.03 0.03 -0.00 -0.00 -0.00 17 6 -0.04 0.00 0.01 -0.07 -0.01 -0.13 -0.00 0.00 0.00 18 6 0.05 -0.08 -0.13 0.02 -0.00 0.05 0.00 0.00 -0.00 19 7 0.04 0.04 0.05 -0.03 0.01 -0.01 -0.00 -0.00 0.01 20 6 -0.03 -0.02 -0.02 0.02 -0.01 0.00 0.00 0.00 0.01 21 1 0.04 0.10 0.13 0.01 0.00 -0.03 -0.01 -0.03 -0.03 22 1 0.04 0.10 0.01 -0.04 0.03 0.06 -0.00 -0.04 -0.02 23 1 0.04 -0.01 0.09 -0.06 0.04 -0.01 0.00 -0.01 -0.04 24 1 -0.19 0.26 0.36 0.09 0.01 0.02 -0.02 -0.00 0.01 25 1 -0.30 0.31 0.57 0.11 -0.10 -0.17 -0.00 0.00 -0.01 26 1 0.02 -0.00 0.02 0.50 -0.08 0.54 -0.01 0.00 0.00 27 1 0.11 0.05 0.18 0.42 -0.05 0.37 -0.01 0.01 -0.00 28 1 0.01 0.08 0.33 0.01 0.02 0.18 -0.18 0.07 -0.01 55 56 57 A A A Frequencies -- 1432.5358 1457.4774 1475.0867 Red. masses -- 1.9099 1.2736 2.8068 Frc consts -- 2.3093 1.5941 3.5983 IR Inten -- 111.5713 32.8348 65.6237 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.04 -0.01 0.04 -0.00 0.02 -0.04 0.05 -0.02 2 6 0.08 -0.09 0.02 -0.03 -0.01 0.00 -0.09 -0.15 0.05 3 6 0.04 0.02 -0.01 -0.02 0.01 -0.00 -0.09 0.07 -0.01 4 6 -0.11 -0.02 0.01 0.05 0.01 -0.01 0.18 0.07 -0.03 5 6 -0.03 -0.09 0.03 0.02 0.01 -0.00 0.05 -0.08 0.02 6 6 0.04 0.07 -0.02 -0.03 -0.01 0.00 -0.16 0.01 0.00 7 6 -0.04 0.04 -0.01 0.03 -0.01 0.00 0.18 -0.00 -0.01 8 1 0.01 0.01 -0.00 -0.06 0.05 -0.01 -0.38 0.34 -0.07 9 1 -0.08 0.01 0.00 0.05 0.04 -0.01 0.22 0.22 -0.07 10 8 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.02 0.02 -0.01 11 6 0.02 -0.04 0.01 -0.00 0.00 -0.00 0.00 0.02 -0.01 12 8 0.03 0.03 -0.01 -0.01 -0.01 0.00 -0.04 -0.03 0.01 13 1 -0.09 0.25 -0.12 -0.00 -0.03 0.03 -0.02 -0.07 0.10 14 1 -0.09 0.28 -0.05 -0.01 -0.05 0.00 -0.02 -0.16 0.01 15 1 0.04 0.01 -0.01 0.00 0.02 -0.01 0.03 0.16 -0.05 16 8 0.01 0.02 0.01 -0.00 -0.00 -0.01 0.01 0.00 0.00 17 6 0.00 -0.01 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 18 6 -0.00 -0.00 0.01 -0.00 0.02 0.02 -0.00 -0.01 -0.01 19 7 0.02 0.01 -0.02 -0.00 -0.01 -0.01 0.01 0.01 0.00 20 6 -0.01 -0.02 -0.03 0.01 -0.06 -0.10 -0.01 0.01 0.03 21 1 0.08 0.13 0.14 0.23 0.24 0.48 -0.07 -0.02 -0.20 22 1 -0.00 0.19 0.10 -0.20 0.43 0.31 0.14 -0.10 -0.12 23 1 -0.02 0.06 0.20 -0.11 0.16 0.44 0.04 -0.03 -0.06 24 1 0.08 -0.00 -0.04 -0.07 -0.09 -0.05 0.07 0.06 0.01 25 1 0.02 -0.01 0.03 -0.04 0.00 -0.13 0.05 -0.02 0.08 26 1 0.04 -0.02 -0.01 -0.01 0.00 -0.01 0.02 -0.01 -0.02 27 1 0.03 -0.04 0.01 -0.03 0.00 -0.03 0.01 -0.03 0.00 28 1 0.71 -0.28 0.04 -0.12 0.03 -0.08 0.51 -0.15 0.04 58 59 60 A A A Frequencies -- 1493.0047 1501.8387 1513.7542 Red. masses -- 1.0512 1.0526 1.0921 Frc consts -- 1.3806 1.3988 1.4745 IR Inten -- 10.3449 7.3652 6.4507 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.00 0.00 -0.01 0.00 0.02 -0.00 0.01 2 6 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 3 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 4 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 5 6 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 6 6 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 7 6 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 8 1 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 9 1 -0.01 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.01 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 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 1 -0.01 -0.01 0.00 0.01 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 0.01 -0.02 -0.02 18 6 0.02 0.01 0.01 0.02 0.00 0.01 -0.06 0.00 -0.03 19 7 -0.01 -0.01 0.01 -0.03 0.02 -0.01 -0.02 -0.01 -0.01 20 6 -0.03 -0.04 0.01 -0.03 0.03 -0.02 -0.01 -0.01 -0.01 21 1 -0.06 0.30 -0.46 -0.15 -0.55 0.04 -0.01 0.03 -0.07 22 1 0.58 0.16 -0.21 0.13 0.40 0.13 0.15 0.15 -0.00 23 1 0.00 0.09 0.45 0.59 -0.31 0.14 0.06 0.01 0.20 24 1 -0.14 -0.12 -0.01 -0.03 -0.06 -0.03 0.47 0.35 0.00 25 1 -0.11 0.07 -0.13 -0.03 0.03 -0.06 0.42 -0.30 0.34 26 1 0.03 -0.01 -0.02 0.03 -0.01 -0.02 -0.22 0.05 0.19 27 1 0.01 -0.04 -0.00 0.02 -0.03 0.01 -0.03 0.30 0.02 28 1 -0.06 0.01 -0.02 0.01 -0.00 0.04 -0.06 0.01 -0.04 61 62 63 A A A Frequencies -- 1522.7556 1529.0637 1541.4310 Red. masses -- 2.8595 1.1105 1.1654 Frc consts -- 3.9066 1.5298 1.6315 IR Inten -- 145.0331 0.8698 7.7309 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.00 0.00 -0.02 0.01 0.00 0.00 0.00 -0.00 2 6 0.17 0.04 -0.02 0.01 -0.00 0.00 -0.01 -0.01 0.00 3 6 -0.11 -0.12 0.04 -0.01 -0.01 0.00 0.02 0.02 -0.01 4 6 -0.07 0.17 -0.04 -0.00 0.01 -0.00 -0.01 -0.04 0.01 5 6 0.18 -0.05 0.01 0.01 -0.01 0.00 -0.05 0.01 -0.00 6 6 -0.11 -0.09 0.03 -0.01 -0.00 0.00 0.03 0.01 -0.00 7 6 -0.07 0.07 -0.02 0.00 0.00 -0.00 -0.01 -0.00 0.00 8 1 0.42 -0.21 0.04 0.01 -0.00 -0.00 -0.03 0.01 -0.00 9 1 0.41 0.17 -0.07 0.02 0.01 -0.00 -0.07 -0.03 0.01 10 8 -0.05 0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.01 11 6 0.05 0.01 -0.01 0.00 0.00 -0.00 0.07 0.03 -0.03 12 8 -0.00 -0.04 0.01 -0.00 -0.00 0.00 0.01 0.01 -0.01 13 1 -0.15 0.01 0.22 -0.01 0.00 0.01 -0.36 -0.06 0.59 14 1 -0.26 -0.10 -0.07 -0.01 -0.01 -0.00 -0.58 -0.37 -0.14 15 1 0.45 0.17 -0.07 0.03 0.01 -0.01 -0.07 -0.03 0.01 16 8 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 17 6 -0.00 0.01 0.00 0.03 -0.06 -0.05 0.00 0.00 0.00 18 6 -0.00 -0.00 0.00 0.04 0.00 0.02 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 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.03 -0.01 -0.01 -0.03 0.00 -0.00 -0.00 -0.00 22 1 0.02 0.00 -0.01 -0.03 -0.04 -0.01 -0.00 -0.00 -0.00 23 1 -0.02 0.01 0.02 0.01 -0.01 -0.05 -0.00 -0.00 -0.00 24 1 0.04 0.02 -0.00 -0.21 -0.19 -0.02 -0.00 -0.00 0.00 25 1 0.03 -0.02 0.02 -0.19 0.14 -0.16 -0.00 0.00 -0.00 26 1 0.07 -0.02 -0.05 -0.47 0.11 0.42 0.00 -0.00 -0.00 27 1 0.01 -0.09 -0.00 -0.01 0.63 0.07 -0.00 -0.00 -0.00 28 1 -0.05 0.00 0.01 0.05 -0.02 -0.00 0.02 -0.00 0.00 64 65 66 A A A Frequencies -- 1643.6054 1664.7645 2869.9136 Red. masses -- 7.1103 7.6382 1.0810 Frc consts -- 11.3171 12.4723 5.2457 IR Inten -- 5.0822 2.9495 64.8732 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.00 -0.03 0.03 -0.01 -0.03 -0.07 0.02 2 6 -0.10 -0.16 0.05 0.17 -0.25 0.06 0.00 -0.00 0.00 3 6 0.31 0.14 -0.05 -0.22 0.08 -0.01 0.00 0.00 -0.00 4 6 -0.27 -0.09 0.04 0.36 -0.21 0.04 0.00 -0.00 0.00 5 6 0.20 0.34 -0.11 -0.07 0.31 -0.08 0.00 0.00 -0.00 6 6 -0.26 -0.25 0.08 0.09 -0.14 0.04 -0.00 0.00 -0.00 7 6 0.09 0.07 -0.02 -0.27 0.22 -0.05 0.00 0.00 -0.00 8 1 0.10 0.07 -0.02 0.44 -0.19 0.03 -0.01 -0.01 0.00 9 1 0.42 0.08 -0.04 0.07 -0.18 0.05 -0.00 0.00 -0.00 10 8 -0.01 -0.02 0.01 -0.00 -0.02 0.01 -0.00 0.00 -0.00 11 6 0.02 -0.06 0.01 -0.05 -0.01 0.00 0.00 -0.00 0.00 12 8 0.01 0.00 -0.00 -0.03 0.01 0.00 -0.00 0.00 -0.00 13 1 -0.06 0.10 -0.04 0.00 -0.04 -0.04 0.00 0.00 0.00 14 1 -0.08 0.19 -0.04 0.08 0.01 0.04 0.00 -0.00 -0.00 15 1 -0.34 -0.22 0.08 0.04 0.25 -0.07 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 0.00 -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 -0.00 -0.00 -0.00 -0.01 0.01 0.02 -0.00 -0.00 22 1 0.00 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.01 -0.01 23 1 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.04 -0.06 0.03 24 1 -0.01 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.01 25 1 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.05 -0.08 0.01 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 0.11 -0.03 0.00 0.20 -0.06 0.01 0.34 0.91 -0.21 67 68 69 A A A Frequencies -- 2914.1597 2924.8020 3001.9884 Red. masses -- 1.0718 1.0630 1.0672 Frc consts -- 5.3628 5.3578 5.6666 IR Inten -- 47.9326 148.5189 119.8856 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 0.03 0.00 -0.07 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 -0.16 14 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.23 0.10 0.93 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 -0.05 -0.05 0.00 -0.02 -0.02 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 0.01 0.02 -0.00 -0.03 -0.06 0.01 -0.00 -0.00 0.00 21 1 0.06 -0.00 -0.02 -0.12 0.01 0.04 -0.00 -0.00 -0.00 22 1 -0.02 0.03 -0.05 0.04 -0.07 0.10 -0.00 0.00 -0.00 23 1 -0.19 -0.30 0.09 0.46 0.76 -0.20 0.00 0.00 -0.00 24 1 0.03 -0.08 0.06 0.00 -0.02 0.01 -0.00 0.00 -0.00 25 1 0.55 0.72 -0.11 0.23 0.28 -0.05 0.00 0.00 -0.00 26 1 -0.01 -0.04 0.00 -0.00 -0.02 0.00 0.00 0.01 -0.00 27 1 -0.03 -0.01 0.03 -0.02 -0.00 0.02 -0.00 -0.00 0.00 28 1 0.02 0.05 -0.01 0.03 0.09 -0.03 0.00 0.00 -0.00 70 71 72 A A A Frequencies -- 3027.0611 3064.1058 3065.3409 Red. masses -- 1.0601 1.0760 1.0898 Frc consts -- 5.7231 5.9520 6.0333 IR Inten -- 63.7348 39.5978 31.2554 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 0.01 -0.06 -0.02 0.02 0.01 -0.02 -0.04 -0.03 0.04 18 6 -0.01 0.01 -0.01 0.01 -0.02 0.02 -0.02 0.03 -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 0.02 0.02 -0.06 0.01 0.01 -0.03 21 1 -0.00 0.00 0.00 -0.50 0.14 0.12 -0.28 0.08 0.07 22 1 -0.00 -0.00 0.00 0.30 -0.30 0.53 0.17 -0.16 0.29 23 1 -0.00 -0.00 0.00 -0.08 -0.13 0.03 -0.04 -0.06 0.01 24 1 0.05 -0.09 0.08 -0.13 0.21 -0.21 0.22 -0.34 0.34 25 1 0.00 0.01 -0.00 0.01 0.01 0.00 -0.00 0.01 -0.01 26 1 0.20 0.83 -0.08 -0.03 -0.13 0.01 0.05 0.26 -0.02 27 1 -0.35 -0.09 0.33 -0.23 -0.04 0.23 0.45 0.08 -0.44 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 -- 3074.2337 3104.5700 3105.1880 Red. masses -- 1.0988 1.1030 1.1035 Frc consts -- 6.1182 6.2636 6.2688 IR Inten -- 38.5053 37.1030 16.4460 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 -0.05 -0.04 -0.06 0.00 0.00 0.01 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 0.65 0.50 0.51 -0.06 -0.04 -0.04 14 1 0.00 -0.00 -0.00 -0.07 0.02 0.23 0.01 -0.00 -0.02 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 -0.04 -0.04 0.03 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 6 0.02 -0.05 0.04 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 -0.01 0.00 -0.00 -0.08 0.04 -0.02 21 1 0.02 -0.01 -0.01 0.06 -0.02 -0.02 0.73 -0.18 -0.19 22 1 -0.01 0.01 -0.03 0.02 -0.02 0.04 0.25 -0.28 0.49 23 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.03 -0.01 24 1 -0.31 0.50 -0.49 -0.00 0.00 -0.00 -0.00 0.00 -0.00 25 1 0.07 0.08 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 26 1 0.08 0.38 -0.02 0.00 0.00 -0.00 0.00 0.00 0.00 27 1 0.35 0.06 -0.34 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 76 77 78 A A A Frequencies -- 3169.5306 3199.2576 3208.6485 Red. masses -- 1.0887 1.0933 1.0914 Frc consts -- 6.4442 6.5930 6.6202 IR Inten -- 6.5521 4.5140 0.8807 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 0.04 -0.07 0.02 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 -0.01 0.02 -0.00 0.04 -0.07 0.02 -0.00 0.00 -0.00 7 6 -0.04 -0.07 0.02 -0.01 -0.02 0.01 -0.00 0.00 -0.00 8 1 0.50 0.79 -0.25 0.12 0.19 -0.06 -0.00 -0.00 0.00 9 1 0.11 -0.20 0.05 -0.47 0.82 -0.21 0.03 -0.05 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 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 15 1 0.00 -0.01 0.00 -0.03 0.05 -0.01 -0.49 0.84 -0.20 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 0.01 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 -- 1234.947963 5537.607391 5763.148615 X 0.999987 0.001233 0.005000 Y -0.001422 0.999277 0.037992 Z -0.004950 -0.037998 0.999266 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07014 0.01564 0.01503 Rotational constants (GHZ): 1.46139 0.32591 0.31315 Zero-point vibrational energy 599670.2 (Joules/Mol) 143.32462 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 42.04 84.96 108.50 152.09 221.50 (Kelvin) 241.23 285.21 343.12 353.59 405.12 483.23 501.66 584.31 645.49 662.81 822.78 864.48 918.78 933.18 997.05 1054.46 1077.13 1161.47 1180.55 1201.85 1250.30 1279.79 1328.14 1336.71 1366.28 1377.34 1391.22 1414.02 1509.96 1524.16 1536.91 1601.96 1615.69 1641.46 1650.27 1673.89 1702.85 1729.62 1751.50 1761.98 1780.27 1830.44 1836.63 1845.34 1904.13 1961.31 1975.42 1994.43 2052.03 2061.10 2096.98 2122.32 2148.10 2160.81 2177.95 2190.91 2199.98 2217.78 2364.78 2395.22 4129.17 4192.83 4208.14 4319.19 4355.27 4408.56 4410.34 4423.14 4466.78 4467.67 4560.25 4603.02 4616.53 Zero-point correction= 0.228402 (Hartree/Particle) Thermal correction to Energy= 0.241179 Thermal correction to Enthalpy= 0.242123 Thermal correction to Gibbs Free Energy= 0.187957 Sum of electronic and zero-point Energies= -707.355923 Sum of electronic and thermal Energies= -707.343146 Sum of electronic and thermal Enthalpies= -707.342201 Sum of electronic and thermal Free Energies= -707.396368 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 151.342 48.937 114.003 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.888 Rotational 0.889 2.981 32.044 Vibrational 149.565 42.976 40.071 Vibration 1 0.593 1.984 5.882 Vibration 2 0.596 1.974 4.489 Vibration 3 0.599 1.965 4.007 Vibration 4 0.605 1.945 3.346 Vibration 5 0.619 1.898 2.623 Vibration 6 0.624 1.882 2.462 Vibration 7 0.637 1.842 2.149 Vibration 8 0.656 1.782 1.814 Vibration 9 0.660 1.770 1.761 Vibration 10 0.681 1.708 1.524 Vibration 11 0.717 1.604 1.232 Vibration 12 0.726 1.578 1.172 Vibration 13 0.771 1.457 0.940 Vibration 14 0.808 1.364 0.800 Vibration 15 0.819 1.337 0.764 Vibration 16 0.928 1.092 0.501 Vibration 17 0.959 1.030 0.448 Q Log10(Q) Ln(Q) Total Bot 0.351440D-86 -86.454149 -199.068034 Total V=0 0.401362D+19 18.603536 42.836224 Vib (Bot) 0.133506-100 -100.874501 -232.272121 Vib (Bot) 1 0.708586D+01 0.850392 1.958101 Vib (Bot) 2 0.349730D+01 0.543732 1.251990 Vib (Bot) 3 0.273274D+01 0.436598 1.005303 Vib (Bot) 4 0.193922D+01 0.287626 0.662284 Vib (Bot) 5 0.131561D+01 0.119128 0.274303 Vib (Bot) 6 0.120290D+01 0.080231 0.184738 Vib (Bot) 7 0.100656D+01 0.002838 0.006534 Vib (Bot) 8 0.822764D+00 -0.084725 -0.195086 Vib (Bot) 9 0.795746D+00 -0.099226 -0.228475 Vib (Bot) 10 0.682241D+00 -0.166062 -0.382373 Vib (Bot) 11 0.554299D+00 -0.256256 -0.590051 Vib (Bot) 12 0.529600D+00 -0.276052 -0.635633 Vib (Bot) 13 0.436908D+00 -0.359610 -0.828033 Vib (Bot) 14 0.382661D+00 -0.417186 -0.960607 Vib (Bot) 15 0.369006D+00 -0.432967 -0.996943 Vib (Bot) 16 0.268637D+00 -0.570834 -1.314394 Vib (Bot) 17 0.248302D+00 -0.605019 -1.393108 Vib (V=0) 0.152470D+05 4.183184 9.632136 Vib (V=0) 1 0.760347D+01 0.881012 2.028605 Vib (V=0) 2 0.403286D+01 0.605613 1.394475 Vib (V=0) 3 0.327810D+01 0.515622 1.187264 Vib (V=0) 4 0.250264D+01 0.398398 0.917345 Vib (V=0) 5 0.190742D+01 0.280447 0.645753 Vib (V=0) 6 0.180268D+01 0.255919 0.589274 Vib (V=0) 7 0.162390D+01 0.210560 0.484832 Vib (V=0) 8 0.146278D+01 0.165178 0.380337 Vib (V=0) 9 0.143979D+01 0.158300 0.364500 Vib (V=0) 10 0.134584D+01 0.128995 0.297021 Vib (V=0) 11 0.124649D+01 0.095689 0.220332 Vib (V=0) 12 0.122834D+01 0.089318 0.205662 Vib (V=0) 13 0.116399D+01 0.065951 0.151857 Vib (V=0) 14 0.112963D+01 0.052935 0.121887 Vib (V=0) 15 0.112142D+01 0.049769 0.114598 Vib (V=0) 16 0.106760D+01 0.028407 0.065410 Vib (V=0) 17 0.105826D+01 0.024592 0.056626 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.117136D+09 8.068691 18.578848 Rotational 0.224730D+07 6.351661 14.625240 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006458 -0.000024597 0.000014778 2 6 0.000013790 0.000010817 -0.000009366 3 6 -0.000006308 -0.000001522 -0.000001787 4 6 -0.000006901 -0.000003676 0.000004520 5 6 0.000006435 0.000004665 0.000000842 6 6 -0.000001193 -0.000001449 -0.000005026 7 6 -0.000005697 -0.000004263 0.000003248 8 1 0.000000739 -0.000000846 0.000001861 9 1 -0.000000223 -0.000001717 -0.000001501 10 8 0.000000812 -0.000000675 0.000002614 11 6 0.000001426 -0.000000125 -0.000004447 12 8 -0.000000604 0.000000235 0.000001135 13 1 -0.000001123 0.000000079 0.000001706 14 1 -0.000001366 0.000000142 0.000000935 15 1 0.000000192 0.000000039 -0.000000691 16 8 -0.000004153 0.000001721 0.000008002 17 6 -0.000001138 0.000008922 -0.000010138 18 6 -0.000002384 0.000000738 0.000005469 19 7 0.000012969 0.000012850 -0.000004564 20 6 -0.000000411 0.000001023 -0.000000324 21 1 -0.000000473 -0.000002975 -0.000001026 22 1 0.000000890 -0.000002555 -0.000000975 23 1 -0.000000731 -0.000002958 -0.000002218 24 1 0.000000468 0.000000007 -0.000000670 25 1 -0.000001893 0.000000184 -0.000001265 26 1 0.000000437 0.000000595 0.000000363 27 1 0.000001057 0.000001066 0.000000396 28 1 0.000001840 0.000004277 -0.000001873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024597 RMS 0.000005251 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011332 RMS 0.000002397 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 --- 0.00125 0.00167 0.00178 0.00399 0.00743 Eigenvalues --- 0.01555 0.01563 0.01604 0.01702 0.01790 Eigenvalues --- 0.01858 0.02139 0.02400 0.02751 0.03039 Eigenvalues --- 0.03427 0.04392 0.04690 0.05230 0.05933 Eigenvalues --- 0.06139 0.06163 0.06675 0.07176 0.07988 Eigenvalues --- 0.08450 0.08992 0.09624 0.09673 0.10098 Eigenvalues --- 0.10530 0.10721 0.10842 0.11542 0.11954 Eigenvalues --- 0.12193 0.12870 0.14132 0.16884 0.17012 Eigenvalues --- 0.17322 0.18580 0.19171 0.19567 0.21153 Eigenvalues --- 0.21635 0.22890 0.23442 0.23980 0.25744 Eigenvalues --- 0.26586 0.28396 0.28621 0.29058 0.29826 Eigenvalues --- 0.30002 0.30359 0.30868 0.32329 0.32431 Eigenvalues --- 0.32586 0.33363 0.33555 0.33711 0.33975 Eigenvalues --- 0.34567 0.35315 0.35721 0.36247 0.36469 Eigenvalues --- 0.36579 0.37098 0.38881 0.40421 0.42383 Eigenvalues --- 0.45771 0.47839 0.51187 Angle between quadratic step and forces= 73.56 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022502 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84952 -0.00001 0.00000 -0.00003 -0.00003 2.84949 R2 2.69923 -0.00000 0.00000 -0.00003 -0.00003 2.69920 R3 2.76343 0.00001 0.00000 0.00008 0.00008 2.76351 R4 2.09312 -0.00000 0.00000 -0.00001 -0.00001 2.09311 R5 2.65912 -0.00001 0.00000 -0.00002 -0.00002 2.65910 R6 2.62562 0.00001 0.00000 0.00003 0.00003 2.62565 R7 2.59105 0.00000 0.00000 0.00001 0.00001 2.59106 R8 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R9 2.62705 -0.00001 0.00000 -0.00002 -0.00002 2.62703 R10 2.60113 0.00000 0.00000 0.00001 0.00001 2.60114 R11 2.59542 0.00000 0.00000 0.00002 0.00002 2.59544 R12 2.59583 0.00000 0.00000 0.00000 0.00000 2.59583 R13 2.65356 -0.00000 0.00000 -0.00001 -0.00001 2.65354 R14 2.04440 0.00000 0.00000 0.00000 0.00000 2.04440 R15 2.04796 -0.00000 0.00000 -0.00000 -0.00000 2.04796 R16 2.70846 -0.00000 0.00000 0.00001 0.00001 2.70847 R17 2.70361 -0.00000 0.00000 -0.00001 -0.00001 2.70360 R18 2.05838 0.00000 0.00000 -0.00000 -0.00000 2.05838 R19 2.07146 0.00000 0.00000 0.00000 0.00000 2.07147 R20 2.71354 0.00001 0.00000 0.00004 0.00004 2.71358 R21 2.88195 -0.00000 0.00000 -0.00001 -0.00001 2.88194 R22 2.06635 -0.00000 0.00000 -0.00000 -0.00000 2.06635 R23 2.06380 -0.00000 0.00000 -0.00000 -0.00000 2.06380 R24 2.75560 -0.00001 0.00000 -0.00001 -0.00001 2.75559 R25 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R26 2.08671 0.00000 0.00000 0.00001 0.00001 2.08672 R27 2.74348 -0.00000 0.00000 0.00001 0.00001 2.74350 R28 2.06114 -0.00000 0.00000 -0.00000 -0.00000 2.06114 R29 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R30 2.08629 0.00000 0.00000 0.00001 0.00001 2.08630 A1 1.93456 0.00000 0.00000 0.00001 0.00001 1.93457 A2 1.98771 -0.00000 0.00000 -0.00001 -0.00001 1.98769 A3 1.89617 0.00000 0.00000 0.00004 0.00004 1.89621 A4 1.82079 -0.00001 0.00000 -0.00002 -0.00002 1.82077 A5 1.89119 0.00000 0.00000 0.00004 0.00004 1.89123 A6 1.93079 -0.00000 0.00000 -0.00005 -0.00005 1.93074 A7 2.08477 0.00000 0.00000 0.00003 0.00003 2.08480 A8 2.09609 -0.00000 0.00000 -0.00002 -0.00002 2.09607 A9 2.10227 -0.00000 0.00000 -0.00001 -0.00001 2.10226 A10 2.04343 0.00000 0.00000 0.00001 0.00001 2.04343 A11 2.11013 -0.00000 0.00000 -0.00001 -0.00001 2.11012 A12 2.12963 -0.00000 0.00000 0.00000 0.00000 2.12963 A13 2.13278 0.00000 0.00000 0.00001 0.00001 2.13280 A14 2.23981 -0.00000 0.00000 -0.00001 -0.00001 2.23979 A15 1.91018 0.00000 0.00000 -0.00000 -0.00000 1.91018 A16 2.12551 -0.00000 0.00000 -0.00002 -0.00002 2.12549 A17 1.91426 0.00000 0.00000 0.00000 0.00000 1.91427 A18 2.24300 0.00000 0.00000 0.00001 0.00001 2.24302 A19 2.03522 0.00000 0.00000 0.00001 0.00001 2.03523 A20 2.12178 0.00000 0.00000 0.00001 0.00001 2.12179 A21 2.12617 -0.00000 0.00000 -0.00002 -0.00002 2.12616 A22 2.12715 -0.00000 0.00000 0.00000 0.00000 2.12715 A23 2.07941 0.00000 0.00000 0.00001 0.00001 2.07943 A24 2.07662 -0.00000 0.00000 -0.00002 -0.00002 2.07660 A25 1.83983 -0.00000 0.00000 -0.00002 -0.00002 1.83982 A26 1.87786 0.00000 0.00000 -0.00000 -0.00000 1.87786 A27 1.90898 -0.00000 0.00000 -0.00001 -0.00001 1.90898 A28 1.90709 -0.00000 0.00000 -0.00001 -0.00001 1.90708 A29 1.91062 0.00000 0.00000 0.00002 0.00002 1.91064 A30 1.91030 0.00000 0.00000 0.00001 0.00001 1.91030 A31 1.94766 -0.00000 0.00000 -0.00000 -0.00000 1.94765 A32 1.84113 0.00000 0.00000 -0.00001 -0.00001 1.84112 A33 1.90246 0.00000 0.00000 -0.00000 -0.00000 1.90246 A34 1.82845 0.00000 0.00000 0.00000 0.00000 1.82846 A35 1.89779 -0.00000 0.00000 -0.00003 -0.00003 1.89776 A36 1.90791 -0.00000 0.00000 0.00000 0.00000 1.90791 A37 1.95228 -0.00000 0.00000 0.00002 0.00002 1.95230 A38 1.97130 0.00000 0.00000 0.00000 0.00000 1.97130 A39 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A40 1.76942 -0.00000 0.00000 0.00003 0.00003 1.76945 A41 1.97530 -0.00000 0.00000 -0.00001 -0.00001 1.97529 A42 1.93486 0.00000 0.00000 0.00000 0.00000 1.93486 A43 1.94068 0.00000 0.00000 0.00001 0.00001 1.94069 A44 1.95203 0.00000 0.00000 -0.00002 -0.00002 1.95201 A45 1.89088 -0.00000 0.00000 -0.00001 -0.00001 1.89087 A46 1.80971 0.00000 0.00000 -0.00003 -0.00003 1.80968 A47 1.99625 -0.00000 0.00000 -0.00007 -0.00007 1.99618 A48 2.00162 -0.00001 0.00000 -0.00010 -0.00010 2.00151 A49 1.91623 -0.00000 0.00000 0.00000 0.00000 1.91624 A50 1.91172 -0.00000 0.00000 -0.00001 -0.00001 1.91171 A51 1.96571 -0.00000 0.00000 -0.00003 -0.00003 1.96567 A52 1.88694 0.00000 0.00000 0.00003 0.00003 1.88697 A53 1.89191 0.00000 0.00000 0.00001 0.00001 1.89191 A54 1.88952 0.00000 0.00000 0.00000 0.00000 1.88953 D1 1.12381 -0.00000 0.00000 0.00027 0.00027 1.12408 D2 -2.00648 -0.00000 0.00000 0.00030 0.00030 -2.00618 D3 -0.92288 0.00000 0.00000 0.00030 0.00030 -0.92258 D4 2.23002 0.00000 0.00000 0.00033 0.00033 2.23035 D5 -3.08326 0.00000 0.00000 0.00035 0.00035 -3.08291 D6 0.06964 0.00000 0.00000 0.00038 0.00038 0.07001 D7 -2.49320 0.00000 0.00000 -0.00015 -0.00015 -2.49335 D8 -0.34673 0.00000 0.00000 -0.00018 -0.00018 -0.34691 D9 1.71087 -0.00000 0.00000 -0.00023 -0.00023 1.71063 D10 2.77562 0.00000 0.00000 0.00009 0.00009 2.77571 D11 -1.31526 -0.00000 0.00000 -0.00010 -0.00010 -1.31537 D12 0.66418 0.00000 0.00000 0.00010 0.00010 0.66428 D13 2.85648 -0.00000 0.00000 -0.00010 -0.00010 2.85639 D14 -1.36603 0.00000 0.00000 0.00009 0.00009 -1.36594 D15 0.82627 -0.00000 0.00000 -0.00010 -0.00010 0.82617 D16 -3.13388 0.00000 0.00000 0.00003 0.00003 -3.13384 D17 0.00859 -0.00000 0.00000 0.00002 0.00002 0.00861 D18 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00362 D19 3.13884 -0.00000 0.00000 -0.00001 -0.00001 3.13883 D20 3.13277 -0.00000 0.00000 -0.00005 -0.00005 3.13272 D21 -0.00632 0.00000 0.00000 -0.00004 -0.00004 -0.00636 D22 0.00260 -0.00000 0.00000 -0.00002 -0.00002 0.00258 D23 -3.13650 0.00000 0.00000 -0.00001 -0.00001 -3.13651 D24 0.00173 0.00000 0.00000 0.00001 0.00001 0.00174 D25 3.10910 -0.00000 0.00000 -0.00002 -0.00002 3.10908 D26 -3.14075 0.00000 0.00000 0.00002 0.00002 -3.14073 D27 -0.03338 0.00000 0.00000 -0.00000 -0.00000 -0.03338 D28 0.00136 -0.00000 0.00000 -0.00001 -0.00001 0.00136 D29 3.11462 -0.00000 0.00000 -0.00002 -0.00002 3.11460 D30 -3.11176 0.00000 0.00000 0.00002 0.00002 -3.11175 D31 0.00150 0.00000 0.00000 0.00000 0.00000 0.00150 D32 3.00767 0.00000 0.00000 -0.00003 -0.00003 3.00763 D33 -0.16464 -0.00000 0.00000 -0.00006 -0.00006 -0.16469 D34 -0.00245 -0.00000 0.00000 -0.00001 -0.00001 -0.00245 D35 3.13429 -0.00000 0.00000 -0.00001 -0.00001 3.13428 D36 -3.10994 0.00000 0.00000 0.00001 0.00001 -3.10993 D37 0.02680 0.00000 0.00000 0.00001 0.00001 0.02680 D38 0.16196 -0.00000 0.00000 0.00005 0.00005 0.16201 D39 -3.01041 -0.00000 0.00000 0.00004 0.00004 -3.01038 D40 0.00048 0.00000 0.00000 0.00002 0.00002 0.00050 D41 3.13958 -0.00000 0.00000 0.00001 0.00001 3.13959 D42 -3.13624 0.00000 0.00000 0.00002 0.00002 -3.13621 D43 0.00286 0.00000 0.00000 0.00001 0.00001 0.00287 D44 -0.26186 0.00000 0.00000 -0.00009 -0.00009 -0.26195 D45 -2.33582 -0.00000 0.00000 -0.00010 -0.00010 -2.33592 D46 1.81065 0.00000 0.00000 -0.00009 -0.00009 1.81057 D47 0.26285 0.00000 0.00000 0.00009 0.00009 0.26294 D48 2.33576 -0.00000 0.00000 0.00009 0.00009 2.33585 D49 -1.80760 0.00000 0.00000 0.00010 0.00010 -1.80750 D50 -0.08993 0.00000 0.00000 0.00018 0.00018 -0.08975 D51 1.99976 0.00000 0.00000 0.00019 0.00019 1.99995 D52 -2.20711 0.00000 0.00000 0.00018 0.00018 -2.20694 D53 0.48822 -0.00000 0.00000 -0.00010 -0.00010 0.48812 D54 2.56801 0.00000 0.00000 -0.00008 -0.00008 2.56793 D55 -1.58647 0.00000 0.00000 -0.00010 -0.00010 -1.58657 D56 -1.56462 0.00000 0.00000 -0.00008 -0.00008 -1.56470 D57 0.51516 0.00000 0.00000 -0.00005 -0.00005 0.51511 D58 2.64386 0.00000 0.00000 -0.00007 -0.00007 2.64379 D59 2.56312 0.00000 0.00000 -0.00009 -0.00009 2.56302 D60 -1.64028 0.00000 0.00000 -0.00007 -0.00007 -1.64035 D61 0.48842 0.00000 0.00000 -0.00009 -0.00009 0.48833 D62 -0.70055 -0.00000 0.00000 0.00001 0.00001 -0.70054 D63 -2.88942 0.00000 0.00000 0.00018 0.00018 -2.88924 D64 -2.80493 -0.00000 0.00000 0.00000 0.00000 -2.80493 D65 1.28939 0.00000 0.00000 0.00017 0.00017 1.28956 D66 1.36180 -0.00000 0.00000 0.00002 0.00002 1.36181 D67 -0.82708 0.00000 0.00000 0.00019 0.00019 -0.82689 D68 1.04084 -0.00000 0.00000 -0.00003 -0.00003 1.04081 D69 3.11032 0.00000 0.00000 0.00001 0.00001 3.11033 D70 -1.06910 -0.00000 0.00000 -0.00002 -0.00002 -1.06911 D71 3.12856 -0.00000 0.00000 -0.00021 -0.00021 3.12835 D72 -1.08515 0.00000 0.00000 -0.00017 -0.00017 -1.08532 D73 1.01862 -0.00000 0.00000 -0.00019 -0.00019 1.01842 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000911 0.001800 YES RMS Displacement 0.000225 0.001200 YES Predicted change in Energy=-4.806881D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5079 -DE/DX = 0.0 ! ! R2 R(1,16) 1.4284 -DE/DX = 0.0 ! ! R3 R(1,19) 1.4623 -DE/DX = 0.0 ! ! R4 R(1,28) 1.1076 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4071 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3894 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3711 -DE/DX = 0.0 ! ! R8 R(3,15) 1.0812 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3902 -DE/DX = 0.0 ! ! R10 R(4,12) 1.3765 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3734 -DE/DX = 0.0 ! ! R12 R(5,10) 1.3737 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4042 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0819 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0837 -DE/DX = 0.0 ! ! R16 R(10,11) 1.4333 -DE/DX = 0.0 ! ! R17 R(11,12) 1.4307 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0892 -DE/DX = 0.0 ! ! R19 R(11,14) 1.0962 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4359 -DE/DX = 0.0 ! ! R21 R(17,18) 1.5251 -DE/DX = 0.0 ! ! R22 R(17,26) 1.0935 -DE/DX = 0.0 ! ! R23 R(17,27) 1.0921 -DE/DX = 0.0 ! ! R24 R(18,19) 1.4582 -DE/DX = 0.0 ! ! R25 R(18,24) 1.0916 -DE/DX = 0.0 ! ! R26 R(18,25) 1.1042 -DE/DX = 0.0 ! ! R27 R(19,20) 1.4518 -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) 110.842 -DE/DX = 0.0 ! ! A2 A(2,1,19) 113.8872 -DE/DX = 0.0 ! ! A3 A(2,1,28) 108.6426 -DE/DX = 0.0 ! ! A4 A(16,1,19) 104.3238 -DE/DX = 0.0 ! ! A5 A(16,1,28) 108.3574 -DE/DX = 0.0 ! ! A6 A(19,1,28) 110.6263 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.4483 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.0971 -DE/DX = 0.0 ! ! A9 A(3,2,7) 120.4514 -DE/DX = 0.0 ! ! A10 A(2,3,4) 117.0797 -DE/DX = 0.0 ! ! A11 A(2,3,15) 120.9014 -DE/DX = 0.0 ! ! A12 A(4,3,15) 122.0189 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.1994 -DE/DX = 0.0 ! ! A14 A(3,4,12) 128.3316 -DE/DX = 0.0 ! ! A15 A(5,4,12) 109.4454 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.7826 -DE/DX = 0.0 ! ! A17 A(4,5,10) 109.6793 -DE/DX = 0.0 ! ! A18 A(6,5,10) 128.5146 -DE/DX = 0.0 ! ! A19 A(5,6,7) 116.6097 -DE/DX = 0.0 ! ! A20 A(5,6,9) 121.5689 -DE/DX = 0.0 ! ! A21 A(7,6,9) 121.8207 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.8768 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.1416 -DE/DX = 0.0 ! ! A24 A(6,7,8) 118.9814 -DE/DX = 0.0 ! ! A25 A(5,10,11) 105.4148 -DE/DX = 0.0 ! ! A26 A(10,11,12) 107.5935 -DE/DX = 0.0 ! ! A27 A(10,11,13) 109.3768 -DE/DX = 0.0 ! ! A28 A(10,11,14) 109.2681 -DE/DX = 0.0 ! ! A29 A(12,11,13) 109.4704 -DE/DX = 0.0 ! ! A30 A(12,11,14) 109.4519 -DE/DX = 0.0 ! ! A31 A(13,11,14) 111.5926 -DE/DX = 0.0 ! ! A32 A(4,12,11) 105.4889 -DE/DX = 0.0 ! ! A33 A(1,16,17) 109.0032 -DE/DX = 0.0 ! ! A34 A(16,17,18) 104.7626 -DE/DX = 0.0 ! ! A35 A(16,17,26) 108.7356 -DE/DX = 0.0 ! ! A36 A(16,17,27) 109.3151 -DE/DX = 0.0 ! ! A37 A(18,17,26) 111.8572 -DE/DX = 0.0 ! ! A38 A(18,17,27) 112.9473 -DE/DX = 0.0 ! ! A39 A(26,17,27) 109.0591 -DE/DX = 0.0 ! ! A40 A(17,18,19) 101.3805 -DE/DX = 0.0 ! ! A41 A(17,18,24) 113.1764 -DE/DX = 0.0 ! ! A42 A(17,18,25) 110.8593 -DE/DX = 0.0 ! ! A43 A(19,18,24) 111.1926 -DE/DX = 0.0 ! ! A44 A(19,18,25) 111.8431 -DE/DX = 0.0 ! ! A45 A(24,18,25) 108.3395 -DE/DX = 0.0 ! ! A46 A(1,19,18) 103.6886 -DE/DX = 0.0 ! ! A47 A(1,19,20) 114.3769 -DE/DX = 0.0 ! ! A48 A(18,19,20) 114.6842 -DE/DX = 0.0 ! ! A49 A(19,20,21) 109.7921 -DE/DX = 0.0 ! ! A50 A(19,20,22) 109.5334 -DE/DX = 0.0 ! ! A51 A(19,20,23) 112.6268 -DE/DX = 0.0 ! ! A52 A(21,20,22) 108.1137 -DE/DX = 0.0 ! ! A53 A(21,20,23) 108.3983 -DE/DX = 0.0 ! ! A54 A(22,20,23) 108.2617 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 64.3894 -DE/DX = 0.0 ! ! D2 D(16,1,2,7) -114.9631 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) -52.8769 -DE/DX = 0.0 ! ! D4 D(19,1,2,7) 127.7707 -DE/DX = 0.0 ! ! D5 D(28,1,2,3) -176.6576 -DE/DX = 0.0 ! ! D6 D(28,1,2,7) 3.9899 -DE/DX = 0.0 ! ! D7 D(2,1,16,17) -142.8497 -DE/DX = 0.0 ! ! D8 D(19,1,16,17) -19.8661 -DE/DX = 0.0 ! ! D9 D(28,1,16,17) 98.0254 -DE/DX = 0.0 ! ! D10 D(2,1,19,18) 159.0314 -DE/DX = 0.0 ! ! D11 D(2,1,19,20) -75.3589 -DE/DX = 0.0 ! ! D12 D(16,1,19,18) 38.0547 -DE/DX = 0.0 ! ! D13 D(16,1,19,20) 163.6644 -DE/DX = 0.0 ! ! D14 D(28,1,19,18) -78.2678 -DE/DX = 0.0 ! ! D15 D(28,1,19,20) 47.342 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -179.5579 -DE/DX = 0.0 ! ! D17 D(1,2,3,15) 0.4922 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) -0.2078 -DE/DX = 0.0 ! ! D19 D(7,2,3,15) 179.8424 -DE/DX = 0.0 ! ! D20 D(1,2,7,6) 179.4947 -DE/DX = 0.0 ! ! D21 D(1,2,7,8) -0.3623 -DE/DX = 0.0 ! ! D22 D(3,2,7,6) 0.1488 -DE/DX = 0.0 ! ! D23 D(3,2,7,8) -179.7082 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) 0.099 -DE/DX = 0.0 ! ! D25 D(2,3,4,12) 178.1382 -DE/DX = 0.0 ! ! D26 D(15,3,4,5) -179.9517 -DE/DX = 0.0 ! ! D27 D(15,3,4,12) -1.9125 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 0.0781 -DE/DX = 0.0 ! ! D29 D(3,4,5,10) 178.4547 -DE/DX = 0.0 ! ! D30 D(12,4,5,6) -178.2908 -DE/DX = 0.0 ! ! D31 D(12,4,5,10) 0.0858 -DE/DX = 0.0 ! ! D32 D(3,4,12,11) 172.3266 -DE/DX = 0.0 ! ! D33 D(5,4,12,11) -9.4329 -DE/DX = 0.0 ! ! D34 D(4,5,6,7) -0.1401 -DE/DX = 0.0 ! ! D35 D(4,5,6,9) 179.5815 -DE/DX = 0.0 ! ! D36 D(10,5,6,7) -178.1864 -DE/DX = 0.0 ! ! D37 D(10,5,6,9) 1.5352 -DE/DX = 0.0 ! ! D38 D(4,5,10,11) 9.2797 -DE/DX = 0.0 ! ! D39 D(6,5,10,11) -172.484 -DE/DX = 0.0 ! ! D40 D(5,6,7,2) 0.0277 -DE/DX = 0.0 ! ! D41 D(5,6,7,8) 179.8849 -DE/DX = 0.0 ! ! D42 D(9,6,7,2) -179.6932 -DE/DX = 0.0 ! ! D43 D(9,6,7,8) 0.164 -DE/DX = 0.0 ! ! D44 D(5,10,11,12) -15.0036 -DE/DX = 0.0 ! ! D45 D(5,10,11,13) -133.8324 -DE/DX = 0.0 ! ! D46 D(5,10,11,14) 103.7428 -DE/DX = 0.0 ! ! D47 D(10,11,12,4) 15.0604 -DE/DX = 0.0 ! ! D48 D(13,11,12,4) 133.8291 -DE/DX = 0.0 ! ! D49 D(14,11,12,4) -103.568 -DE/DX = 0.0 ! ! D50 D(1,16,17,18) -5.1528 -DE/DX = 0.0 ! ! D51 D(1,16,17,26) 114.5778 -DE/DX = 0.0 ! ! D52 D(1,16,17,27) -126.4583 -DE/DX = 0.0 ! ! D53 D(16,17,18,19) 27.9731 -DE/DX = 0.0 ! ! D54 D(16,17,18,24) 147.1362 -DE/DX = 0.0 ! ! D55 D(16,17,18,25) -90.8983 -DE/DX = 0.0 ! ! D56 D(26,17,18,19) -89.6463 -DE/DX = 0.0 ! ! D57 D(26,17,18,24) 29.5168 -DE/DX = 0.0 ! ! D58 D(26,17,18,25) 151.4822 -DE/DX = 0.0 ! ! D59 D(27,17,18,19) 146.8558 -DE/DX = 0.0 ! ! D60 D(27,17,18,24) -93.9811 -DE/DX = 0.0 ! ! D61 D(27,17,18,25) 27.9844 -DE/DX = 0.0 ! ! D62 D(17,18,19,1) -40.1386 -DE/DX = 0.0 ! ! D63 D(17,18,19,20) -165.5518 -DE/DX = 0.0 ! ! D64 D(24,18,19,1) -160.7104 -DE/DX = 0.0 ! ! D65 D(24,18,19,20) 73.8763 -DE/DX = 0.0 ! ! D66 D(25,18,19,1) 78.0251 -DE/DX = 0.0 ! ! D67 D(25,18,19,20) -47.3881 -DE/DX = 0.0 ! ! D68 D(1,19,20,21) 59.6359 -DE/DX = 0.0 ! ! D69 D(1,19,20,22) 178.2085 -DE/DX = 0.0 ! ! D70 D(1,19,20,23) -61.2547 -DE/DX = 0.0 ! ! D71 D(18,19,20,21) 179.2531 -DE/DX = 0.0 ! ! D72 D(18,19,20,22) -62.1744 -DE/DX = 0.0 ! ! D73 D(18,19,20,23) 58.3624 -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 0.760242D+00 0.193234D+01 0.644560D+01 x -0.364048D+00 -0.925318D+00 -0.308653D+01 y 0.634220D+00 0.161203D+01 0.537714D+01 z -0.207850D+00 -0.528303D+00 -0.176223D+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 0.148103D+03 0.219466D+02 0.244189D+02 aniso 0.759305D+02 0.112517D+02 0.125193D+02 xx 0.133959D+03 0.198506D+02 0.220868D+02 yx 0.131047D+02 0.194192D+01 0.216068D+01 yy 0.116045D+03 0.171961D+02 0.191332D+02 zx 0.812826D+01 0.120448D+01 0.134017D+01 zy -0.165865D+01 -0.245787D+00 -0.273474D+00 zz 0.194306D+03 0.287932D+02 0.320368D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.37984759 0.48841742 -0.00371492 6 -1.58990879 -1.91966779 -0.92926123 6 -0.10317724 -4.10667047 -1.20779769 6 -1.29326177 -6.23975569 -2.07220563 6 -3.85337265 -6.27344952 -2.66048731 6 -5.34129790 -4.16160076 -2.41073909 6 -4.14678995 -1.96409561 -1.52446238 1 -5.25207309 -0.25423375 -1.30337551 1 -7.33031233 -4.19183067 -2.88242711 8 -4.51802763 -8.62467638 -3.53700420 6 -2.36012196 -10.19792083 -3.08521691 8 -0.26073142 -8.57578553 -2.56486791 1 -1.96409038 -11.31391214 -4.76885547 1 -2.72508957 -11.40295980 -1.44033369 1 1.88871650 -4.08629248 -0.75326519 8 1.45610500 1.38098467 -1.76961935 6 3.55145264 2.43801909 -0.40745888 6 2.74852843 2.34984100 2.35897795 7 1.02682682 0.19831545 2.35714656 6 -0.54698439 -0.01158943 4.59450298 1 -1.78725017 -1.64898664 4.42425178 1 0.64665088 -0.28125981 6.25429541 1 -1.72818738 1.67956958 4.90650195 1 4.32558059 2.04187118 3.65266564 1 1.78327152 4.11617193 2.90917459 1 5.22511886 1.27856727 -0.76006999 1 3.90613996 4.35608764 -1.08162050 1 -1.86535526 1.94917876 0.19781472 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.760242D+00 0.193234D+01 0.644560D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.760242D+00 0.193234D+01 0.644560D+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 0.148103D+03 0.219466D+02 0.244189D+02 aniso 0.759305D+02 0.112517D+02 0.125193D+02 xx 0.146891D+03 0.217670D+02 0.242190D+02 yx 0.162290D+02 0.240489D+01 0.267580D+01 yy 0.179002D+03 0.265253D+02 0.295134D+02 zx 0.110543D+02 0.163807D+01 0.182260D+01 zy 0.248499D+02 0.368238D+01 0.409719D+01 zz 0.118417D+03 0.175476D+02 0.195244D+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 3\\0,1\C,-0.2449510236,-0.1819025 688,-0.1188244458\C,-0.1356822945,-0.2135099711,1.3847796417\C,0.94303 38167,0.4351490765,2.0138076107\C,0.9998251793,0.3678568189,3.38210338 35\C,0.0436922518,-0.3087604863,4.1308233619\C,-1.0157706023,-0.952291 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SI MONUMENTUM REQUIRIS, CIRCUMSPICE -- FROM SIR CHRISTOPHER WREN'S TOMBSTONE Job cpu time: 0 days 3 hours 4 minutes 45.1 seconds. Elapsed time: 0 days 3 hours 5 minutes 17.4 seconds. File lengths (MBytes): RWF= 540 Int= 0 D2E= 0 Chk= 20 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 2 23:47:15 2026.