Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385375/Gau-569457.inp" -scrdir="/scratch/webmo-1704971/385375/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 569458. 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 Temperature=413 ----------------------------------------------- 1/18=20,19=15,26=3,38=1,112=413000/1,3; 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 piperonal O-NMe acetal 413 K -------------------------------------- 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 1.50757 B2 1.40956 B3 1.37273 B4 1.38985 B5 1.37211 B6 1.40419 B7 1.07596 B8 1.08371 B9 1.37334 B10 1.44908 B11 1.37346 B12 1.11526 B13 1.12072 B14 1.08494 B15 1.44195 B16 1.43157 B17 1.55029 B18 1.4692 B19 1.46875 B20 1.09081 B21 1.08876 B22 1.09856 B23 1.08899 B24 1.09268 B25 1.09667 B26 1.08985 B27 1.09948 A1 117.91446 A2 117.35309 A3 121.98634 A4 121.5889 A5 117.32334 A6 119.75019 A7 121.28453 A8 128.57847 A9 105.63776 A10 109.86944 A11 109.62695 A12 109.89213 A13 121.53554 A14 111.3212 A15 107.08371 A16 104.70873 A17 104.48959 A18 112.19875 A19 108.25537 A20 109.62078 A21 114.00952 A22 113.4049 A23 110.32866 A24 108.27944 A25 110.15471 A26 108.8169 D1 179.99444 D2 -0.12937 D3 -0.12334 D4 0.14448 D5 -179.35621 D6 179.96168 D7 -177.21266 D8 -172.79869 D9 -177.92971 D10 133.58384 D11 -103.87633 D12 -179.6685 D13 -171.16279 D14 -157.44563 D15 6.81447 D16 18.32647 D17 87.17789 D18 63.55984 D19 -178.85568 D20 -57.43327 D21 139.53838 D22 -98.80918 D23 127.42378 D24 -113.8639 D25 -52.74623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5076 estimate D2E/DX2 ! ! R2 R(1,16) 1.442 estimate D2E/DX2 ! ! R3 R(1,19) 1.4609 estimate D2E/DX2 ! ! R4 R(1,28) 1.0995 estimate D2E/DX2 ! ! R5 R(2,3) 1.4096 estimate D2E/DX2 ! ! R6 R(2,7) 1.3919 estimate D2E/DX2 ! ! R7 R(3,4) 1.3727 estimate D2E/DX2 ! ! R8 R(3,15) 1.0849 estimate D2E/DX2 ! ! R9 R(4,5) 1.3898 estimate D2E/DX2 ! ! R10 R(4,12) 1.3735 estimate D2E/DX2 ! ! R11 R(5,6) 1.3721 estimate D2E/DX2 ! ! R12 R(5,10) 1.3733 estimate D2E/DX2 ! ! R13 R(6,7) 1.4042 estimate D2E/DX2 ! ! R14 R(6,9) 1.0837 estimate D2E/DX2 ! ! R15 R(7,8) 1.076 estimate D2E/DX2 ! ! R16 R(10,11) 1.4491 estimate D2E/DX2 ! ! R17 R(11,12) 1.4464 estimate D2E/DX2 ! ! R18 R(11,13) 1.1153 estimate D2E/DX2 ! ! R19 R(11,14) 1.1207 estimate D2E/DX2 ! ! R20 R(16,17) 1.4316 estimate D2E/DX2 ! ! R21 R(17,18) 1.5503 estimate D2E/DX2 ! ! R22 R(17,26) 1.0967 estimate D2E/DX2 ! ! R23 R(17,27) 1.0898 estimate D2E/DX2 ! ! R24 R(18,19) 1.4692 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) 1.4688 estimate D2E/DX2 ! ! R28 R(20,21) 1.0908 estimate D2E/DX2 ! ! R29 R(20,22) 1.0888 estimate D2E/DX2 ! ! R30 R(20,23) 1.0986 estimate D2E/DX2 ! ! A1 A(2,1,16) 111.3212 estimate D2E/DX2 ! ! A2 A(2,1,19) 115.9642 estimate D2E/DX2 ! ! A3 A(2,1,28) 108.8169 estimate D2E/DX2 ! ! A4 A(16,1,19) 106.4404 estimate D2E/DX2 ! ! A5 A(16,1,28) 107.5981 estimate D2E/DX2 ! ! A6 A(19,1,28) 106.2968 estimate D2E/DX2 ! ! A7 A(1,2,3) 117.9145 estimate D2E/DX2 ! ! A8 A(1,2,7) 121.651 estimate D2E/DX2 ! ! A9 A(3,2,7) 120.4335 estimate D2E/DX2 ! ! A10 A(2,3,4) 117.3531 estimate D2E/DX2 ! ! A11 A(2,3,15) 121.1097 estimate D2E/DX2 ! ! A12 A(4,3,15) 121.5355 estimate D2E/DX2 ! ! A13 A(3,4,5) 121.9863 estimate D2E/DX2 ! ! A14 A(3,4,12) 128.1016 estimate D2E/DX2 ! ! A15 A(5,4,12) 109.8694 estimate D2E/DX2 ! ! A16 A(4,5,6) 121.5889 estimate D2E/DX2 ! ! A17 A(4,5,10) 109.7895 estimate D2E/DX2 ! ! A18 A(6,5,10) 128.5785 estimate D2E/DX2 ! ! A19 A(5,6,7) 117.3233 estimate D2E/DX2 ! ! A20 A(5,6,9) 121.2845 estimate D2E/DX2 ! ! A21 A(7,6,9) 121.3919 estimate D2E/DX2 ! ! A22 A(2,7,6) 121.3137 estimate D2E/DX2 ! ! A23 A(2,7,8) 118.9338 estimate D2E/DX2 ! ! A24 A(6,7,8) 119.7502 estimate D2E/DX2 ! ! A25 A(5,10,11) 105.6378 estimate D2E/DX2 ! ! A26 A(10,11,12) 106.6089 estimate D2E/DX2 ! ! A27 A(10,11,13) 109.5956 estimate D2E/DX2 ! ! A28 A(10,11,14) 109.7768 estimate D2E/DX2 ! ! A29 A(12,11,13) 109.627 estimate D2E/DX2 ! ! A30 A(12,11,14) 109.8921 estimate D2E/DX2 ! ! A31 A(13,11,14) 111.2303 estimate D2E/DX2 ! ! A32 A(4,12,11) 105.6741 estimate D2E/DX2 ! ! A33 A(1,16,17) 107.0837 estimate D2E/DX2 ! ! A34 A(16,17,18) 104.7087 estimate D2E/DX2 ! ! A35 A(16,17,26) 108.2794 estimate D2E/DX2 ! ! A36 A(16,17,27) 110.1547 estimate D2E/DX2 ! ! A37 A(18,17,26) 112.8304 estimate D2E/DX2 ! ! A38 A(18,17,27) 112.0734 estimate D2E/DX2 ! ! A39 A(26,17,27) 108.6729 estimate D2E/DX2 ! ! A40 A(17,18,19) 104.4896 estimate D2E/DX2 ! ! A41 A(17,18,24) 113.4049 estimate D2E/DX2 ! ! A42 A(17,18,25) 110.3287 estimate D2E/DX2 ! ! A43 A(19,18,24) 111.1649 estimate D2E/DX2 ! ! A44 A(19,18,25) 109.0968 estimate D2E/DX2 ! ! A45 A(24,18,25) 108.276 estimate D2E/DX2 ! ! A46 A(1,19,18) 100.8517 estimate D2E/DX2 ! ! A47 A(1,19,20) 114.6391 estimate D2E/DX2 ! ! A48 A(18,19,20) 112.1987 estimate D2E/DX2 ! ! A49 A(19,20,21) 108.2554 estimate D2E/DX2 ! ! A50 A(19,20,22) 109.6208 estimate D2E/DX2 ! ! A51 A(19,20,23) 114.0095 estimate D2E/DX2 ! ! A52 A(21,20,22) 108.0007 estimate D2E/DX2 ! ! A53 A(21,20,23) 108.6175 estimate D2E/DX2 ! ! A54 A(22,20,23) 108.177 estimate D2E/DX2 ! ! D1 D(16,1,2,3) -171.1628 estimate D2E/DX2 ! ! D2 D(16,1,2,7) 8.4716 estimate D2E/DX2 ! ! D3 D(19,1,2,3) 66.9679 estimate D2E/DX2 ! ! D4 D(19,1,2,7) -113.3977 estimate D2E/DX2 ! ! D5 D(28,1,2,3) -52.7462 estimate D2E/DX2 ! ! D6 D(28,1,2,7) 126.8881 estimate D2E/DX2 ! ! D7 D(2,1,16,17) -157.4456 estimate D2E/DX2 ! ! D8 D(19,1,16,17) -30.2036 estimate D2E/DX2 ! ! D9 D(28,1,16,17) 83.408 estimate D2E/DX2 ! ! D10 D(2,1,19,18) 165.2857 estimate D2E/DX2 ! ! D11 D(2,1,19,20) 44.5448 estimate D2E/DX2 ! ! D12 D(16,1,19,18) 40.8594 estimate D2E/DX2 ! ! D13 D(16,1,19,20) -79.8816 estimate D2E/DX2 ! ! D14 D(28,1,19,18) -73.6406 estimate D2E/DX2 ! ! D15 D(28,1,19,20) 165.6184 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 179.9944 estimate D2E/DX2 ! ! D17 D(1,2,3,15) -0.4643 estimate D2E/DX2 ! ! D18 D(7,2,3,4) 0.3554 estimate D2E/DX2 ! ! D19 D(7,2,3,15) 179.8966 estimate D2E/DX2 ! ! D20 D(1,2,7,6) -179.9675 estimate D2E/DX2 ! ! D21 D(1,2,7,8) -0.5201 estimate D2E/DX2 ! ! D22 D(3,2,7,6) -0.3422 estimate D2E/DX2 ! ! D23 D(3,2,7,8) 179.1052 estimate D2E/DX2 ! ! D24 D(2,3,4,5) -0.1294 estimate D2E/DX2 ! ! D25 D(2,3,4,12) 177.2487 estimate D2E/DX2 ! ! D26 D(15,3,4,5) -179.6685 estimate D2E/DX2 ! ! D27 D(15,3,4,12) -2.2905 estimate D2E/DX2 ! ! D28 D(3,4,5,6) -0.1233 estimate D2E/DX2 ! ! D29 D(3,4,5,10) 177.6812 estimate D2E/DX2 ! ! D30 D(12,4,5,6) -177.9297 estimate D2E/DX2 ! ! D31 D(12,4,5,10) -0.1252 estimate D2E/DX2 ! ! D32 D(3,4,12,11) 172.9446 estimate D2E/DX2 ! ! D33 D(5,4,12,11) -9.4199 estimate D2E/DX2 ! ! D34 D(4,5,6,7) 0.1445 estimate D2E/DX2 ! ! D35 D(4,5,6,9) 179.9617 estimate D2E/DX2 ! ! D36 D(10,5,6,7) -177.2127 estimate D2E/DX2 ! ! D37 D(10,5,6,9) 2.6045 estimate D2E/DX2 ! ! D38 D(4,5,10,11) 9.5937 estimate D2E/DX2 ! ! D39 D(6,5,10,11) -172.7987 estimate D2E/DX2 ! ! D40 D(5,6,7,2) 0.0868 estimate D2E/DX2 ! ! D41 D(5,6,7,8) -179.3562 estimate D2E/DX2 ! ! D42 D(9,6,7,2) -179.7302 estimate D2E/DX2 ! ! D43 D(9,6,7,8) 0.8268 estimate D2E/DX2 ! ! D44 D(5,10,11,12) -15.1084 estimate D2E/DX2 ! ! D45 D(5,10,11,13) -133.68 estimate D2E/DX2 ! ! D46 D(5,10,11,14) 103.876 estimate D2E/DX2 ! ! D47 D(10,11,12,4) 15.0329 estimate D2E/DX2 ! ! D48 D(13,11,12,4) 133.5838 estimate D2E/DX2 ! ! D49 D(14,11,12,4) -103.8763 estimate D2E/DX2 ! ! D50 D(1,16,17,18) 6.8145 estimate D2E/DX2 ! ! D51 D(1,16,17,26) 127.4238 estimate D2E/DX2 ! ! D52 D(1,16,17,27) -113.8639 estimate D2E/DX2 ! ! D53 D(16,17,18,19) 18.3265 estimate D2E/DX2 ! ! D54 D(16,17,18,24) 139.5384 estimate D2E/DX2 ! ! D55 D(16,17,18,25) -98.8092 estimate D2E/DX2 ! ! D56 D(26,17,18,19) -99.2127 estimate D2E/DX2 ! ! D57 D(26,17,18,24) 21.9992 estimate D2E/DX2 ! ! D58 D(26,17,18,25) 143.6516 estimate D2E/DX2 ! ! D59 D(27,17,18,19) 137.7234 estimate D2E/DX2 ! ! D60 D(27,17,18,24) -101.0646 estimate D2E/DX2 ! ! D61 D(27,17,18,25) 20.5878 estimate D2E/DX2 ! ! D62 D(17,18,19,1) -35.2813 estimate D2E/DX2 ! ! D63 D(17,18,19,20) 87.1779 estimate D2E/DX2 ! ! D64 D(24,18,19,1) -157.9654 estimate D2E/DX2 ! ! D65 D(24,18,19,20) -35.5062 estimate D2E/DX2 ! ! D66 D(25,18,19,1) 82.7001 estimate D2E/DX2 ! ! D67 D(25,18,19,20) -154.8407 estimate D2E/DX2 ! ! D68 D(1,19,20,21) 177.8194 estimate D2E/DX2 ! ! D69 D(1,19,20,22) -64.5961 estimate D2E/DX2 ! ! D70 D(1,19,20,23) 56.8263 estimate D2E/DX2 ! ! D71 D(18,19,20,21) 63.5598 estimate D2E/DX2 ! ! D72 D(18,19,20,22) -178.8557 estimate D2E/DX2 ! ! D73 D(18,19,20,23) -57.4333 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 1.507566 3 6 0 1.245554 0.000000 2.167455 4 6 0 1.232105 0.000118 3.540116 5 6 0 0.046117 0.002896 4.264758 6 6 0 -1.176584 0.008189 3.642131 7 6 0 -1.184853 0.007561 2.237961 8 1 0 -2.122010 0.022090 1.709553 9 1 0 -2.098327 0.009716 4.212062 10 8 0 0.322424 -0.049939 5.608974 11 6 0 1.753858 0.145427 5.721485 12 8 0 2.303301 -0.051737 4.398162 13 1 0 2.180786 -0.611118 6.420904 14 1 0 1.967875 1.188276 6.071749 15 1 0 2.175754 -0.007528 1.609087 16 8 0 -1.327316 0.206362 -0.524288 17 6 0 -1.341028 -0.322678 -1.854450 18 6 0 0.034843 -1.018708 -2.015441 19 7 0 0.513887 -1.208758 -0.639601 20 6 0 0.030431 -2.465146 -0.052241 21 1 0 0.444249 -3.293435 -0.628920 22 1 0 0.392322 -2.553522 0.970804 23 1 0 -1.063937 -2.559931 -0.038020 24 1 0 -0.019910 -1.967417 -2.547290 25 1 0 0.730155 -0.366306 -2.549161 26 1 0 -2.183153 -1.020124 -1.938572 27 1 0 -1.480319 0.481310 -2.576924 28 1 0 0.629992 0.828368 -0.354630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507566 0.000000 3 C 2.499854 1.409560 0.000000 4 C 3.748400 2.376835 1.372727 0.000000 5 C 4.265008 2.757579 2.416058 1.389850 0.000000 6 C 3.827471 2.437372 2.835751 2.410861 1.372111 7 C 2.532273 1.391909 2.431442 2.745423 2.371331 8 H 2.725066 2.131716 3.398625 3.821195 3.351151 9 H 4.705798 3.423064 3.919445 3.397555 2.145102 10 O 5.618456 4.114365 3.563526 2.260575 1.373337 11 C 5.986031 4.566649 3.593140 2.247602 2.249167 12 O 4.965048 3.696406 2.469323 1.373460 2.261783 13 H 6.808619 5.410192 4.397721 3.093952 3.095608 14 H 6.492355 5.110411 4.144545 2.891754 2.891971 15 H 2.706127 2.178135 1.084944 2.149280 3.404123 16 O 1.441954 2.435730 3.729307 4.807552 4.986249 17 C 2.311160 3.633955 4.792729 5.985529 6.282903 18 C 2.258536 3.667500 4.472159 5.773704 6.362759 19 N 1.460912 2.517042 3.142610 4.409904 5.073426 20 C 2.465887 2.917339 3.532778 4.519577 4.972721 21 H 3.382249 3.950777 4.394146 5.371133 5.913746 22 H 2.759865 2.638656 2.946261 3.718559 4.183929 23 H 2.772481 3.173963 4.092813 4.962733 5.129737 24 H 3.218666 4.506992 5.263169 6.518838 7.091578 25 H 2.676850 4.138156 4.758811 6.120908 6.858112 26 H 3.092713 4.205077 5.445746 6.536123 6.670646 27 H 3.010571 4.371048 5.492829 6.708723 7.026201 28 H 1.099475 2.133274 2.725073 4.027106 4.728748 6 7 8 9 10 6 C 0.000000 7 C 1.404194 0.000000 8 H 2.151483 1.075960 0.000000 9 H 1.083714 2.175204 2.502652 0.000000 10 O 2.473637 3.693091 4.602818 2.795525 0.000000 11 C 3.595837 4.559602 5.579710 4.139578 1.449079 12 O 3.561569 4.103316 5.178556 4.405989 2.321625 13 H 4.401937 5.404377 6.411850 4.855432 2.104200 14 H 4.145271 5.102128 6.092282 4.624007 2.110650 15 H 3.920674 3.418975 4.299040 5.004353 4.408597 16 O 4.173852 2.773056 2.378138 4.802722 6.356433 17 C 5.508984 4.108683 3.664821 6.122626 7.651415 18 C 5.876239 4.542281 4.428414 6.662572 7.691094 19 N 4.761499 3.556053 3.739179 5.643312 6.358004 20 C 4.606805 3.582768 3.731389 5.370366 6.161805 21 H 5.636461 4.665786 4.800713 6.388318 7.031816 22 H 4.019927 3.263789 3.674424 4.824860 5.271189 23 H 4.489035 3.433181 3.292470 5.073090 6.333293 24 H 6.599230 5.306247 5.147588 7.342868 8.385616 25 H 6.489067 5.169485 5.140266 7.338653 8.174442 26 H 5.763233 4.415447 3.794570 6.236831 8.011531 27 H 6.244416 4.847149 4.358501 6.833349 8.398871 28 H 4.462119 3.269391 3.533334 5.382248 6.035776 11 12 13 14 15 11 C 0.000000 12 O 1.446356 0.000000 13 H 1.115264 2.102237 0.000000 14 H 1.120723 2.109747 1.845280 0.000000 15 H 4.136812 2.792340 4.849528 4.624771 0.000000 16 O 6.964699 6.121970 7.823729 7.438424 4.107133 17 C 8.197087 7.242217 8.998213 8.721035 4.946025 18 C 8.010634 6.871335 8.714534 8.602908 4.329341 19 N 6.620783 5.469896 7.279179 7.273381 3.043248 20 C 6.566674 5.549466 7.068455 7.389481 3.660916 21 H 7.339516 6.263884 7.740181 8.204032 4.336354 22 H 5.630904 4.653768 6.055999 6.519437 3.173346 23 H 6.959227 6.108113 7.486241 7.782687 4.441095 24 H 8.716823 7.570102 9.333333 9.391353 5.092894 25 H 8.349457 7.130150 9.089902 8.846963 4.416956 26 H 8.691090 7.824337 9.438860 9.288343 5.710631 27 H 8.912705 7.953096 9.775376 9.337526 5.579294 28 H 6.216805 5.115035 7.098235 6.574026 2.635202 16 17 18 19 20 16 O 0.000000 17 C 1.431573 0.000000 18 C 2.362162 1.550290 0.000000 19 N 2.325057 2.387824 1.469196 0.000000 20 C 3.033687 3.117535 2.438515 1.468752 0.000000 21 H 3.924024 3.676212 2.695261 2.085867 1.090810 22 H 3.579024 3.995401 3.376552 2.101565 1.088759 23 H 2.821028 2.895081 2.737312 2.162659 1.098558 24 H 3.244558 2.220483 1.088994 2.121268 2.544707 25 H 2.942999 2.185023 1.092677 2.098312 3.336068 26 H 2.058379 1.096669 2.219328 2.999488 3.247505 27 H 2.076612 1.089847 2.204775 3.253676 4.163891 28 H 2.060759 2.731169 2.554248 2.060236 3.361271 21 22 23 24 25 21 H 0.000000 22 H 1.763316 0.000000 23 H 1.778150 1.771569 0.000000 24 H 2.377795 3.590326 2.781636 0.000000 25 H 3.512427 4.157908 3.786368 1.768094 0.000000 26 H 3.713000 4.177182 2.689934 2.438754 3.047566 27 H 4.663408 5.030245 3.983535 2.851304 2.367577 28 H 4.135093 3.640116 3.801343 3.611999 2.500649 26 27 28 26 H 0.000000 27 H 1.776450 0.000000 28 H 3.720158 3.084226 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 -1.709265 -0.073940 -0.650692 2 6 0 -0.260424 0.210078 -0.345820 3 6 0 0.675516 -0.819466 -0.571464 4 6 0 1.991465 -0.548366 -0.290106 5 6 0 2.400925 0.687742 0.195756 6 6 0 1.507036 1.704860 0.417393 7 6 0 0.155477 1.447778 0.136402 8 1 0 -0.577457 2.221134 0.286126 9 1 0 1.831663 2.666620 0.796958 10 8 0 3.752691 0.667790 0.437386 11 6 0 4.233596 -0.573372 -0.135394 12 8 0 3.068703 -1.395963 -0.376877 13 1 0 4.908558 -1.083785 0.591048 14 1 0 4.760792 -0.365613 -1.102307 15 1 0 0.363252 -1.788838 -0.945512 16 8 0 -2.507242 1.124180 -0.567197 17 6 0 -3.859289 0.713788 -0.337090 18 6 0 -3.773273 -0.818079 -0.114865 19 7 0 -2.360253 -1.064625 0.203136 20 6 0 -2.080031 -0.915763 1.637203 21 1 0 -2.644178 -1.677835 2.176509 22 1 0 -1.020919 -1.087093 1.822474 23 1 0 -2.344101 0.069818 2.044297 24 1 0 -4.423874 -1.176892 0.681301 25 1 0 -4.030965 -1.350033 -1.033867 26 1 0 -4.236931 1.250662 0.541452 27 1 0 -4.480413 0.968864 -1.195523 28 1 0 -1.787261 -0.454266 -1.679339 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7552184 0.3200962 0.2963683 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 1009.5261941495 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= 1.15D-06 NBF= 483 NBsUse= 482 1.00D-06 EigRej= 4.76D-07 NBFU= 482 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) = -707.578920793 A.U. after 15 cycles NFock= 15 Conv=0.32D-08 -V/T= 2.0041 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17413 -19.17387 -19.12449 -14.31432 -10.30298 Alpha occ. eigenvalues -- -10.24963 -10.23647 -10.23524 -10.21729 -10.20076 Alpha occ. eigenvalues -- -10.18592 -10.18366 -10.18073 -10.18001 -10.17196 Alpha occ. eigenvalues -- -1.12971 -1.05072 -1.04061 -0.91400 -0.86859 Alpha occ. eigenvalues -- -0.78822 -0.76058 -0.74203 -0.71144 -0.67903 Alpha occ. eigenvalues -- -0.63837 -0.63133 -0.61047 -0.58669 -0.52827 Alpha occ. eigenvalues -- -0.52565 -0.52382 -0.51355 -0.49711 -0.47738 Alpha occ. eigenvalues -- -0.46962 -0.45341 -0.44970 -0.43729 -0.41470 Alpha occ. eigenvalues -- -0.41159 -0.40410 -0.39998 -0.39386 -0.38479 Alpha occ. eigenvalues -- -0.37411 -0.36823 -0.36246 -0.35317 -0.33369 Alpha occ. eigenvalues -- -0.31859 -0.26682 -0.25149 -0.23910 -0.21670 Alpha virt. eigenvalues -- -0.01898 -0.00348 0.00056 0.00831 0.01904 Alpha virt. eigenvalues -- 0.02111 0.02481 0.02946 0.03554 0.03806 Alpha virt. eigenvalues -- 0.03976 0.04953 0.05305 0.05782 0.06512 Alpha virt. eigenvalues -- 0.06842 0.08014 0.08432 0.08551 0.09381 Alpha virt. eigenvalues -- 0.09921 0.10334 0.10982 0.11722 0.12100 Alpha virt. eigenvalues -- 0.12304 0.12943 0.13509 0.13739 0.14074 Alpha virt. eigenvalues -- 0.14211 0.14802 0.14994 0.15372 0.16146 Alpha virt. eigenvalues -- 0.16743 0.17100 0.17605 0.17759 0.17835 Alpha virt. eigenvalues -- 0.18309 0.18809 0.19527 0.19608 0.19862 Alpha virt. eigenvalues -- 0.20274 0.20635 0.21013 0.21606 0.22068 Alpha virt. eigenvalues -- 0.22359 0.23078 0.23661 0.23881 0.24520 Alpha virt. eigenvalues -- 0.24596 0.24962 0.25479 0.25930 0.26426 Alpha virt. eigenvalues -- 0.26909 0.27361 0.27465 0.28279 0.28327 Alpha virt. eigenvalues -- 0.28926 0.29440 0.29694 0.30129 0.30589 Alpha virt. eigenvalues -- 0.30894 0.31055 0.31600 0.31933 0.32498 Alpha virt. eigenvalues -- 0.33295 0.33622 0.34874 0.35379 0.35844 Alpha virt. eigenvalues -- 0.36728 0.36994 0.37847 0.38834 0.39383 Alpha virt. eigenvalues -- 0.41182 0.42381 0.43018 0.43262 0.44786 Alpha virt. eigenvalues -- 0.45516 0.46172 0.46910 0.48116 0.48753 Alpha virt. eigenvalues -- 0.49644 0.51338 0.51574 0.52232 0.52889 Alpha virt. eigenvalues -- 0.54314 0.54504 0.55398 0.56814 0.57760 Alpha virt. eigenvalues -- 0.58165 0.58298 0.59106 0.60273 0.60971 Alpha virt. eigenvalues -- 0.61136 0.61731 0.62065 0.63024 0.63665 Alpha virt. eigenvalues -- 0.64203 0.64954 0.66166 0.66507 0.66769 Alpha virt. eigenvalues -- 0.67451 0.67630 0.68353 0.68903 0.69562 Alpha virt. eigenvalues -- 0.70037 0.71096 0.71884 0.72346 0.72710 Alpha virt. eigenvalues -- 0.73157 0.74303 0.74613 0.75262 0.76782 Alpha virt. eigenvalues -- 0.78084 0.78741 0.79854 0.80198 0.80715 Alpha virt. eigenvalues -- 0.81900 0.84095 0.84654 0.85366 0.86053 Alpha virt. eigenvalues -- 0.86908 0.87942 0.88869 0.89666 0.91058 Alpha virt. eigenvalues -- 0.93224 0.94174 0.94352 0.95164 0.96539 Alpha virt. eigenvalues -- 0.97574 0.98658 1.00267 1.00523 1.01870 Alpha virt. eigenvalues -- 1.03363 1.03665 1.04835 1.05678 1.08043 Alpha virt. eigenvalues -- 1.09048 1.09788 1.10621 1.11376 1.12695 Alpha virt. eigenvalues -- 1.13366 1.14834 1.16044 1.17051 1.17912 Alpha virt. eigenvalues -- 1.18562 1.19727 1.19863 1.20622 1.21224 Alpha virt. eigenvalues -- 1.21634 1.23431 1.23876 1.24879 1.26546 Alpha virt. eigenvalues -- 1.27200 1.29864 1.29981 1.31268 1.32006 Alpha virt. eigenvalues -- 1.32548 1.32952 1.34839 1.35547 1.36119 Alpha virt. eigenvalues -- 1.37517 1.39178 1.39792 1.41854 1.42602 Alpha virt. eigenvalues -- 1.45822 1.46095 1.46437 1.47813 1.50080 Alpha virt. eigenvalues -- 1.52231 1.52691 1.54660 1.55393 1.57131 Alpha virt. eigenvalues -- 1.59487 1.60213 1.61227 1.63191 1.64909 Alpha virt. eigenvalues -- 1.66588 1.67992 1.71090 1.72225 1.73140 Alpha virt. eigenvalues -- 1.74623 1.75193 1.76266 1.77487 1.80125 Alpha virt. eigenvalues -- 1.80891 1.81553 1.83234 1.83784 1.86760 Alpha virt. eigenvalues -- 1.87126 1.87863 1.88715 1.91713 1.93759 Alpha virt. eigenvalues -- 1.94774 1.97326 1.98369 1.99023 2.00186 Alpha virt. eigenvalues -- 2.02054 2.04620 2.05254 2.10836 2.12600 Alpha virt. eigenvalues -- 2.13955 2.17594 2.19061 2.19705 2.21389 Alpha virt. eigenvalues -- 2.22203 2.22754 2.23800 2.26415 2.29656 Alpha virt. eigenvalues -- 2.30871 2.32383 2.32859 2.34221 2.36404 Alpha virt. eigenvalues -- 2.37880 2.39163 2.40501 2.40693 2.41118 Alpha virt. eigenvalues -- 2.43391 2.46141 2.48114 2.49697 2.50469 Alpha virt. eigenvalues -- 2.53144 2.55954 2.57155 2.60553 2.61961 Alpha virt. eigenvalues -- 2.63856 2.64207 2.67824 2.69723 2.72901 Alpha virt. eigenvalues -- 2.74208 2.76178 2.78517 2.79798 2.81500 Alpha virt. eigenvalues -- 2.82615 2.87190 2.87775 2.90624 2.90671 Alpha virt. eigenvalues -- 2.91656 2.93209 2.94757 2.97160 3.00228 Alpha virt. eigenvalues -- 3.01589 3.05970 3.08028 3.09601 3.12768 Alpha virt. eigenvalues -- 3.12981 3.17812 3.19303 3.19793 3.21907 Alpha virt. eigenvalues -- 3.24568 3.25493 3.26725 3.28172 3.30420 Alpha virt. eigenvalues -- 3.31323 3.31799 3.33062 3.34358 3.35535 Alpha virt. eigenvalues -- 3.36349 3.37796 3.39256 3.40510 3.41121 Alpha virt. eigenvalues -- 3.41489 3.42568 3.43782 3.46334 3.47644 Alpha virt. eigenvalues -- 3.48984 3.50044 3.50933 3.53143 3.54370 Alpha virt. eigenvalues -- 3.55359 3.56299 3.56892 3.58931 3.59738 Alpha virt. eigenvalues -- 3.61043 3.62995 3.63472 3.65192 3.65581 Alpha virt. eigenvalues -- 3.67391 3.67925 3.68565 3.70360 3.72293 Alpha virt. eigenvalues -- 3.73470 3.74301 3.76264 3.77704 3.79002 Alpha virt. eigenvalues -- 3.81066 3.82305 3.83821 3.85284 3.87930 Alpha virt. eigenvalues -- 3.89192 3.91304 3.94136 3.95266 4.00442 Alpha virt. eigenvalues -- 4.00996 4.02949 4.06030 4.08811 4.10001 Alpha virt. eigenvalues -- 4.13469 4.16258 4.19401 4.21197 4.22092 Alpha virt. eigenvalues -- 4.24552 4.27306 4.32327 4.37377 4.43185 Alpha virt. eigenvalues -- 4.47162 4.50823 4.65993 4.78667 4.80961 Alpha virt. eigenvalues -- 4.92119 5.02496 5.04819 5.06893 5.14726 Alpha virt. eigenvalues -- 5.25381 5.27978 5.32873 5.36488 5.39504 Alpha virt. eigenvalues -- 5.44334 5.55076 5.55413 5.63092 5.68745 Alpha virt. eigenvalues -- 5.74409 5.93031 6.95335 6.96900 7.00058 Alpha virt. eigenvalues -- 7.06050 7.08827 7.09980 7.11984 7.13607 Alpha virt. eigenvalues -- 7.16242 7.28013 7.31021 7.34235 7.44485 Alpha virt. eigenvalues -- 7.53291 7.54184 23.69151 23.90711 23.91535 Alpha virt. eigenvalues -- 23.93708 24.03662 24.05668 24.08018 24.12433 Alpha virt. eigenvalues -- 24.14745 24.23885 24.27684 35.60962 50.01854 Alpha virt. eigenvalues -- 50.05897 50.09993 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.402478 -2.225393 -1.518486 0.578534 -0.319451 0.667170 2 C -2.225393 10.458677 1.884043 -1.377788 -2.057543 0.765874 3 C -1.518486 1.884043 8.334325 0.729945 -0.993372 -0.965759 4 C 0.578534 -1.377788 0.729945 8.208915 -0.301791 -1.447509 5 C -0.319451 -2.057543 -0.993372 -0.301791 9.904065 -2.161021 6 C 0.667170 0.765874 -0.965759 -1.447509 -2.161021 12.715530 7 C -0.043105 -1.558750 -1.270501 -0.967295 1.170176 -2.838058 8 H 0.005900 -0.049037 0.005854 0.000638 0.024032 -0.117402 9 H 0.007104 0.056779 -0.005868 -0.023387 -0.112959 0.548243 10 O -0.003655 -0.083919 0.105791 0.308957 0.394242 -0.942675 11 C 0.023595 -0.058171 0.031888 -0.059687 -0.142624 -0.172765 12 O 0.035562 -0.076533 -0.393913 0.127875 0.170340 0.060563 13 H -0.000739 -0.007203 0.018363 0.028734 -0.012022 -0.028634 14 H 0.000806 0.010307 -0.015941 -0.018313 0.010968 0.043552 15 H -0.035610 -0.019796 0.421656 -0.047234 -0.003304 -0.022123 16 O 0.151734 -0.076619 0.045332 0.013111 0.018207 0.095507 17 C -0.508455 0.024833 -0.123572 -0.036934 0.028545 0.023761 18 C 0.195794 -0.097719 0.093943 0.056162 -0.012306 -0.002148 19 N 0.078630 0.016114 0.167646 0.022666 0.006492 0.021054 20 C -0.072612 -0.002977 -0.050829 -0.016012 -0.005432 0.019480 21 H 0.012203 0.000926 0.006249 0.001655 -0.000330 -0.000073 22 H -0.005789 0.000004 0.015942 0.010922 0.008781 -0.009405 23 H -0.032642 -0.018108 -0.014564 -0.007415 -0.000677 0.008688 24 H 0.008420 0.013139 -0.003353 -0.000737 0.000309 -0.000767 25 H 0.054286 -0.009961 0.008719 0.001956 0.000208 -0.000901 26 H 0.024138 0.008902 0.008140 -0.000052 -0.000532 -0.004627 27 H -0.001892 -0.015860 -0.010148 -0.000125 0.000367 0.002131 28 H 0.559465 -0.130703 -0.086731 -0.001389 -0.003586 0.019696 7 8 9 10 11 12 1 C -0.043105 0.005900 0.007104 -0.003655 0.023595 0.035562 2 C -1.558750 -0.049037 0.056779 -0.083919 -0.058171 -0.076533 3 C -1.270501 0.005854 -0.005868 0.105791 0.031888 -0.393913 4 C -0.967295 0.000638 -0.023387 0.308957 -0.059687 0.127875 5 C 1.170176 0.024032 -0.112959 0.394242 -0.142624 0.170340 6 C -2.838058 -0.117402 0.548243 -0.942675 -0.172765 0.060563 7 C 11.414336 0.485704 -0.127471 0.099308 0.104340 0.029585 8 H 0.485704 0.543286 -0.004689 -0.000464 0.000510 0.000195 9 H -0.127471 -0.004689 0.567342 -0.001086 -0.001529 0.000024 10 O 0.099308 -0.000464 -0.001086 8.453481 0.271504 -0.029051 11 C 0.104340 0.000510 -0.001529 0.271504 4.772549 0.219716 12 O 0.029585 0.000195 0.000024 -0.029051 0.219716 8.426736 13 H 0.002659 -0.000001 -0.000002 -0.040288 0.420164 -0.043920 14 H -0.005372 -0.000001 -0.000003 -0.062915 0.417929 -0.059337 15 H 0.044298 -0.000366 0.000106 -0.000010 0.002842 -0.002048 16 O -0.065738 -0.004097 0.000062 0.000018 0.000022 -0.000009 17 C 0.226860 -0.003598 0.000118 -0.000029 0.000231 0.000024 18 C -0.220922 0.001366 -0.000059 0.000031 -0.000197 0.000230 19 N -0.181848 0.000585 0.000088 -0.000107 -0.001171 0.000135 20 C 0.028142 -0.002801 0.000217 -0.000191 0.000801 -0.000497 21 H -0.004858 -0.000020 -0.000000 -0.000001 -0.000034 -0.000002 22 H -0.006725 0.000049 -0.000007 0.000002 0.000427 -0.000042 23 H 0.021745 -0.000417 0.000007 0.000004 -0.000061 -0.000002 24 H 0.004052 -0.000005 0.000000 -0.000000 0.000001 0.000000 25 H -0.004381 0.000008 -0.000000 -0.000000 0.000003 0.000001 26 H -0.013597 0.000308 -0.000001 -0.000000 -0.000006 0.000000 27 H 0.019647 -0.000123 0.000000 -0.000000 0.000005 -0.000000 28 H 0.060984 -0.000299 0.000031 -0.000032 -0.000005 -0.000077 13 14 15 16 17 18 1 C -0.000739 0.000806 -0.035610 0.151734 -0.508455 0.195794 2 C -0.007203 0.010307 -0.019796 -0.076619 0.024833 -0.097719 3 C 0.018363 -0.015941 0.421656 0.045332 -0.123572 0.093943 4 C 0.028734 -0.018313 -0.047234 0.013111 -0.036934 0.056162 5 C -0.012022 0.010968 -0.003304 0.018207 0.028545 -0.012306 6 C -0.028634 0.043552 -0.022123 0.095507 0.023761 -0.002148 7 C 0.002659 -0.005372 0.044298 -0.065738 0.226860 -0.220922 8 H -0.000001 -0.000001 -0.000366 -0.004097 -0.003598 0.001366 9 H -0.000002 -0.000003 0.000106 0.000062 0.000118 -0.000059 10 O -0.040288 -0.062915 -0.000010 0.000018 -0.000029 0.000031 11 C 0.420164 0.417929 0.002842 0.000022 0.000231 -0.000197 12 O -0.043920 -0.059337 -0.002048 -0.000009 0.000024 0.000230 13 H 0.591208 -0.061487 -0.000027 0.000000 0.000007 0.000002 14 H -0.061487 0.614331 0.000040 -0.000000 -0.000012 -0.000004 15 H -0.000027 0.000040 0.545756 0.000535 0.000213 -0.001174 16 O 0.000000 -0.000000 0.000535 8.303693 0.205538 -0.078653 17 C 0.000007 -0.000012 0.000213 0.205538 5.321137 -0.129565 18 C 0.000002 -0.000004 -0.001174 -0.078653 -0.129565 5.495788 19 N 0.000001 -0.000003 0.003773 -0.046263 0.028291 0.267761 20 C -0.000030 0.000014 0.000850 0.004849 0.031564 -0.137654 21 H -0.000000 0.000000 -0.000022 -0.001161 -0.004891 0.000035 22 H 0.000000 -0.000000 0.000081 -0.000813 -0.004853 0.006881 23 H 0.000000 -0.000000 0.000042 0.007991 0.029194 -0.014818 24 H 0.000000 -0.000000 0.000017 0.007629 -0.042223 0.425174 25 H 0.000000 -0.000000 -0.000026 -0.012915 -0.090345 0.445853 26 H -0.000000 0.000000 -0.000005 -0.070726 0.405741 -0.018765 27 H 0.000000 -0.000000 0.000009 -0.047706 0.469938 -0.076197 28 H -0.000000 0.000002 0.003330 -0.056229 0.009457 -0.027839 19 20 21 22 23 24 1 C 0.078630 -0.072612 0.012203 -0.005789 -0.032642 0.008420 2 C 0.016114 -0.002977 0.000926 0.000004 -0.018108 0.013139 3 C 0.167646 -0.050829 0.006249 0.015942 -0.014564 -0.003353 4 C 0.022666 -0.016012 0.001655 0.010922 -0.007415 -0.000737 5 C 0.006492 -0.005432 -0.000330 0.008781 -0.000677 0.000309 6 C 0.021054 0.019480 -0.000073 -0.009405 0.008688 -0.000767 7 C -0.181848 0.028142 -0.004858 -0.006725 0.021745 0.004052 8 H 0.000585 -0.002801 -0.000020 0.000049 -0.000417 -0.000005 9 H 0.000088 0.000217 -0.000000 -0.000007 0.000007 0.000000 10 O -0.000107 -0.000191 -0.000001 0.000002 0.000004 -0.000000 11 C -0.001171 0.000801 -0.000034 0.000427 -0.000061 0.000001 12 O 0.000135 -0.000497 -0.000002 -0.000042 -0.000002 0.000000 13 H 0.000001 -0.000030 -0.000000 0.000000 0.000000 0.000000 14 H -0.000003 0.000014 0.000000 -0.000000 -0.000000 -0.000000 15 H 0.003773 0.000850 -0.000022 0.000081 0.000042 0.000017 16 O -0.046263 0.004849 -0.001161 -0.000813 0.007991 0.007629 17 C 0.028291 0.031564 -0.004891 -0.004853 0.029194 -0.042223 18 C 0.267761 -0.137654 0.000035 0.006881 -0.014818 0.425174 19 N 6.739200 0.271230 -0.055156 -0.054466 -0.017825 -0.053055 20 C 0.271230 5.003943 0.408777 0.415618 0.406528 -0.004946 21 H -0.055156 0.408777 0.577813 -0.021098 -0.041833 0.002644 22 H -0.054466 0.415618 -0.021098 0.540690 -0.037973 0.000709 23 H -0.017825 0.406528 -0.041833 -0.037973 0.588081 -0.000092 24 H -0.053055 -0.004946 0.002644 0.000709 -0.000092 0.586499 25 H -0.067069 0.006165 0.000929 -0.000322 -0.001375 -0.039417 26 H 0.009318 -0.009500 0.000403 -0.000145 -0.000673 -0.010237 27 H -0.003031 0.003706 -0.000087 0.000067 -0.000203 0.005773 28 H -0.099384 0.017763 -0.000215 0.000516 -0.001163 0.000189 25 26 27 28 1 C 0.054286 0.024138 -0.001892 0.559465 2 C -0.009961 0.008902 -0.015860 -0.130703 3 C 0.008719 0.008140 -0.010148 -0.086731 4 C 0.001956 -0.000052 -0.000125 -0.001389 5 C 0.000208 -0.000532 0.000367 -0.003586 6 C -0.000901 -0.004627 0.002131 0.019696 7 C -0.004381 -0.013597 0.019647 0.060984 8 H 0.000008 0.000308 -0.000123 -0.000299 9 H -0.000000 -0.000001 0.000000 0.000031 10 O -0.000000 -0.000000 -0.000000 -0.000032 11 C 0.000003 -0.000006 0.000005 -0.000005 12 O 0.000001 0.000000 -0.000000 -0.000077 13 H 0.000000 -0.000000 0.000000 -0.000000 14 H -0.000000 0.000000 -0.000000 0.000002 15 H -0.000026 -0.000005 0.000009 0.003330 16 O -0.012915 -0.070726 -0.047706 -0.056229 17 C -0.090345 0.405741 0.469938 0.009457 18 C 0.445853 -0.018765 -0.076197 -0.027839 19 N -0.067069 0.009318 -0.003031 -0.099384 20 C 0.006165 -0.009500 0.003706 0.017763 21 H 0.000929 0.000403 -0.000087 -0.000215 22 H -0.000322 -0.000145 0.000067 0.000516 23 H -0.001375 -0.000673 -0.000203 -0.001163 24 H -0.039417 -0.010237 0.005773 0.000189 25 H 0.601339 0.007112 -0.009948 0.003248 26 H 0.007112 0.620754 -0.057332 -0.001841 27 H -0.009948 -0.057332 0.618405 0.004413 28 H 0.003248 -0.001841 0.004413 0.633381 Mulliken charges: 1 1 C -0.037987 2 C 0.626483 3 C -0.424799 4 C 0.215601 5 C 0.390218 6 C -0.277381 7 C -0.403214 8 H 0.114885 9 H 0.096940 10 O -0.468915 11 C 0.169727 12 O -0.465554 13 H 0.133215 14 H 0.125440 15 H 0.108197 16 O -0.393301 17 C 0.139025 18 C -0.170999 19 N -0.053606 20 C -0.316167 21 H 0.118145 22 H 0.140947 23 H 0.127561 24 H 0.100276 25 H 0.106833 26 H 0.103222 27 H 0.098191 28 H 0.097017 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.059030 2 C 0.626483 3 C -0.316602 4 C 0.215601 5 C 0.390218 6 C -0.180441 7 C -0.288329 10 O -0.468915 11 C 0.428382 12 O -0.465554 16 O -0.393301 17 C 0.340437 18 C 0.036110 19 N -0.053606 20 C 0.070486 Electronic spatial extent (au): = 3713.4879 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3847 Y= -0.6564 Z= 0.3761 Tot= 0.8487 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.9062 YY= -92.1894 ZZ= -88.1663 XY= -0.3453 XZ= -2.3857 YZ= 1.1909 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.1811 YY= -8.1021 ZZ= -4.0790 XY= -0.3453 XZ= -2.3857 YZ= 1.1909 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.6554 YYY= 10.8700 ZZZ= -1.7383 XYY= 5.2294 XXY= -22.3514 XXZ= -5.0152 XZZ= -2.5071 YZZ= -5.9402 YYZ= 7.0608 XYZ= -4.4157 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3409.8317 YYYY= -643.3842 ZZZZ= -344.4730 XXXY= -109.1927 XXXZ= -30.6427 YYYX= 1.9357 YYYZ= 14.0793 ZZZX= 5.3602 ZZZY= -2.2151 XXYY= -792.1146 XXZZ= -687.6776 YYZZ= -162.6946 XXYZ= -18.1112 YYXZ= 3.4924 ZZXY= 0.6151 N-N= 1.009526194150D+03 E-N=-3.670924202517D+03 KE= 7.046625980369D+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 0.000168523 0.000259398 -0.000006022 2 6 -0.001040770 -0.000548654 0.001399324 3 6 0.000248728 0.000665405 -0.001766249 4 6 -0.001746127 -0.000533610 0.000420827 5 6 0.003419421 -0.000769815 -0.000778926 6 6 -0.002905004 0.000028764 0.000195463 7 6 0.005238622 0.000234873 0.001099218 8 1 -0.002757421 0.000074992 -0.001592066 9 1 0.000841981 -0.000003619 -0.000555738 10 8 0.009337306 0.002624557 0.004394786 11 6 0.000690083 -0.001059963 0.002726417 12 8 -0.000255331 0.002278921 0.009653261 13 1 -0.006557059 0.010371035 -0.010621112 14 1 -0.003466373 -0.013486133 -0.005743989 15 1 -0.001175459 -0.000193658 0.001065782 16 8 -0.000038861 0.000176491 -0.000079510 17 6 -0.001479708 -0.003579554 0.001349116 18 6 0.000022643 0.000068808 0.000024099 19 7 0.000023963 0.000038604 0.000081749 20 6 -0.000015730 -0.000068404 0.000036195 21 1 0.000003138 0.000008587 0.000000980 22 1 -0.000008579 -0.000024343 -0.000027457 23 1 0.000010461 0.000012798 -0.000001570 24 1 0.000000798 0.000014957 0.000017314 25 1 0.000020953 0.000021949 -0.000012200 26 1 0.001719476 0.001546927 0.000174821 27 1 -0.000291178 0.001833320 -0.001394854 28 1 -0.000008495 0.000007366 -0.000059659 ------------------------------------------------------------------- Cartesian Forces: Max 0.013486133 RMS 0.003111306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016205833 RMS 0.002208432 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 --- 0.00589 0.00666 0.00782 0.01199 0.01325 Eigenvalues --- 0.01530 0.02056 0.02100 0.02136 0.02190 Eigenvalues --- 0.02219 0.02252 0.02306 0.02346 0.03489 Eigenvalues --- 0.03672 0.04741 0.05482 0.05652 0.05887 Eigenvalues --- 0.06151 0.06979 0.07555 0.07622 0.08407 Eigenvalues --- 0.08693 0.08989 0.09952 0.11126 0.11397 Eigenvalues --- 0.11530 0.11779 0.12608 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16209 Eigenvalues --- 0.19363 0.21391 0.22449 0.23487 0.23694 Eigenvalues --- 0.24543 0.24839 0.24999 0.26725 0.31491 Eigenvalues --- 0.31596 0.32049 0.33411 0.33740 0.33842 Eigenvalues --- 0.34053 0.34505 0.34556 0.34719 0.34830 Eigenvalues --- 0.34929 0.34956 0.35404 0.35549 0.35715 Eigenvalues --- 0.35890 0.36487 0.37439 0.37736 0.39509 Eigenvalues --- 0.41448 0.41887 0.44805 0.46478 0.47179 Eigenvalues --- 0.48882 0.49946 0.50129 RFO step: Lambda=-2.37083011D-03 EMin= 5.89258925D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01209990 RMS(Int)= 0.00007677 Iteration 2 RMS(Cart)= 0.00010166 RMS(Int)= 0.00001383 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84889 -0.00010 0.00000 -0.00032 -0.00032 2.84857 R2 2.72490 0.00001 0.00000 0.00004 0.00004 2.72494 R3 2.76072 -0.00004 0.00000 -0.00012 -0.00012 2.76061 R4 2.07771 0.00002 0.00000 0.00006 0.00006 2.07777 R5 2.66368 -0.00102 0.00000 -0.00257 -0.00257 2.66112 R6 2.63033 -0.00175 0.00000 -0.00396 -0.00396 2.62637 R7 2.59408 -0.00012 0.00000 -0.00021 -0.00021 2.59386 R8 2.05025 -0.00155 0.00000 -0.00436 -0.00436 2.04588 R9 2.62643 -0.00201 0.00000 -0.00272 -0.00276 2.62368 R10 2.59546 0.00015 0.00000 0.00069 0.00068 2.59614 R11 2.59291 0.00116 0.00000 0.00252 0.00252 2.59543 R12 2.59523 0.00013 0.00000 0.00066 0.00065 2.59588 R13 2.65354 -0.00019 0.00000 -0.00046 -0.00045 2.65309 R14 2.04792 -0.00101 0.00000 -0.00282 -0.00282 2.04510 R15 2.03327 0.00318 0.00000 0.00867 0.00867 2.04194 R16 2.73836 -0.01013 0.00000 -0.02747 -0.02744 2.71092 R17 2.73322 -0.00905 0.00000 -0.02444 -0.02440 2.70881 R18 2.10754 -0.01621 0.00000 -0.05019 -0.05019 2.05735 R19 2.11786 -0.01501 0.00000 -0.04730 -0.04730 2.07056 R20 2.70528 -0.00009 0.00000 -0.00020 -0.00020 2.70508 R21 2.92962 0.00002 0.00000 0.00005 0.00005 2.92968 R22 2.07240 -0.00232 0.00000 -0.00676 -0.00676 2.06564 R23 2.05951 0.00231 0.00000 0.00660 0.00660 2.06611 R24 2.77638 -0.00001 0.00000 -0.00003 -0.00003 2.77635 R25 2.05790 -0.00002 0.00000 -0.00006 -0.00006 2.05784 R26 2.06486 0.00003 0.00000 0.00009 0.00009 2.06495 R27 2.77554 0.00007 0.00000 0.00019 0.00019 2.77573 R28 2.06133 -0.00001 0.00000 -0.00002 -0.00002 2.06131 R29 2.05746 -0.00003 0.00000 -0.00008 -0.00008 2.05738 R30 2.07597 -0.00001 0.00000 -0.00003 -0.00003 2.07594 A1 1.94292 -0.00007 0.00000 -0.00046 -0.00046 1.94246 A2 2.02396 -0.00002 0.00000 -0.00016 -0.00016 2.02380 A3 1.89921 0.00006 0.00000 0.00056 0.00056 1.89977 A4 1.85774 0.00007 0.00000 0.00031 0.00031 1.85804 A5 1.87794 -0.00002 0.00000 -0.00025 -0.00025 1.87769 A6 1.85523 -0.00002 0.00000 -0.00000 -0.00000 1.85523 A7 2.05800 -0.00020 0.00000 -0.00057 -0.00058 2.05742 A8 2.12321 0.00001 0.00000 0.00023 0.00022 2.12343 A9 2.10196 0.00019 0.00000 0.00029 0.00028 2.10224 A10 2.04820 -0.00022 0.00000 -0.00087 -0.00088 2.04732 A11 2.11376 0.00043 0.00000 0.00239 0.00239 2.11615 A12 2.12120 -0.00021 0.00000 -0.00152 -0.00151 2.11968 A13 2.12906 0.00034 0.00000 0.00093 0.00094 2.13001 A14 2.23580 0.00089 0.00000 0.00164 0.00165 2.23745 A15 1.91758 -0.00121 0.00000 -0.00222 -0.00228 1.91530 A16 2.12213 0.00005 0.00000 0.00025 0.00025 2.12238 A17 1.91619 -0.00053 0.00000 0.00033 0.00026 1.91644 A18 2.24412 0.00049 0.00000 -0.00012 -0.00012 2.24400 A19 2.04768 -0.00095 0.00000 -0.00321 -0.00321 2.04447 A20 2.11681 0.00050 0.00000 0.00180 0.00179 2.11861 A21 2.11869 0.00044 0.00000 0.00142 0.00142 2.12011 A22 2.11732 0.00059 0.00000 0.00261 0.00261 2.11993 A23 2.07579 -0.00033 0.00000 -0.00151 -0.00152 2.07427 A24 2.09004 -0.00026 0.00000 -0.00111 -0.00111 2.08892 A25 1.84373 -0.00193 0.00000 -0.00864 -0.00863 1.83510 A26 1.86068 0.00564 0.00000 0.02126 0.02134 1.88202 A27 1.91280 -0.00164 0.00000 -0.00442 -0.00446 1.90835 A28 1.91597 -0.00171 0.00000 -0.00955 -0.00953 1.90643 A29 1.91335 -0.00148 0.00000 -0.00338 -0.00341 1.90994 A30 1.91798 -0.00182 0.00000 -0.01021 -0.01020 1.90778 A31 1.94133 0.00117 0.00000 0.00682 0.00679 1.94813 A32 1.84436 -0.00184 0.00000 -0.00829 -0.00828 1.83609 A33 1.86896 -0.00005 0.00000 -0.00016 -0.00016 1.86880 A34 1.82751 0.00002 0.00000 -0.00002 -0.00003 1.82749 A35 1.88983 -0.00001 0.00000 0.00038 0.00038 1.89021 A36 1.92256 -0.00015 0.00000 -0.00214 -0.00214 1.92043 A37 1.96926 0.00011 0.00000 0.00140 0.00140 1.97066 A38 1.95605 0.00004 0.00000 0.00008 0.00008 1.95613 A39 1.89670 -0.00002 0.00000 0.00019 0.00019 1.89689 A40 1.82369 0.00000 0.00000 -0.00004 -0.00004 1.82365 A41 1.97929 -0.00000 0.00000 -0.00007 -0.00007 1.97922 A42 1.92560 0.00000 0.00000 0.00010 0.00010 1.92570 A43 1.94019 -0.00000 0.00000 -0.00008 -0.00008 1.94012 A44 1.90410 -0.00001 0.00000 0.00002 0.00002 1.90412 A45 1.88977 0.00000 0.00000 0.00006 0.00006 1.88983 A46 1.76019 -0.00007 0.00000 -0.00044 -0.00044 1.75975 A47 2.00083 0.00007 0.00000 0.00038 0.00038 2.00121 A48 1.95824 0.00000 0.00000 -0.00015 -0.00015 1.95809 A49 1.88941 -0.00001 0.00000 -0.00011 -0.00011 1.88930 A50 1.91324 0.00004 0.00000 0.00027 0.00027 1.91351 A51 1.98984 -0.00002 0.00000 -0.00012 -0.00012 1.98972 A52 1.88497 -0.00001 0.00000 -0.00009 -0.00009 1.88488 A53 1.89573 0.00001 0.00000 0.00002 0.00002 1.89576 A54 1.88804 -0.00000 0.00000 0.00003 0.00003 1.88807 D1 -2.98735 0.00011 0.00000 0.00584 0.00584 -2.98152 D2 0.14786 -0.00006 0.00000 -0.00292 -0.00292 0.14494 D3 1.16881 0.00009 0.00000 0.00592 0.00592 1.17473 D4 -1.97916 -0.00008 0.00000 -0.00284 -0.00284 -1.98200 D5 -0.92060 0.00009 0.00000 0.00561 0.00560 -0.91499 D6 2.21462 -0.00008 0.00000 -0.00315 -0.00315 2.21146 D7 -2.74794 0.00003 0.00000 0.00072 0.00072 -2.74723 D8 -0.52715 0.00001 0.00000 0.00043 0.00043 -0.52672 D9 1.45574 0.00001 0.00000 0.00046 0.00046 1.45620 D10 2.88478 -0.00003 0.00000 -0.00018 -0.00018 2.88460 D11 0.77745 -0.00002 0.00000 0.00010 0.00010 0.77755 D12 0.71313 0.00002 0.00000 0.00029 0.00029 0.71342 D13 -1.39420 0.00003 0.00000 0.00056 0.00056 -1.39363 D14 -1.28527 0.00002 0.00000 0.00043 0.00043 -1.28484 D15 2.89059 0.00003 0.00000 0.00071 0.00071 2.89130 D16 3.14150 -0.00012 0.00000 -0.00719 -0.00720 3.13430 D17 -0.00810 -0.00012 0.00000 -0.00707 -0.00707 -0.01517 D18 0.00620 0.00004 0.00000 0.00145 0.00145 0.00765 D19 3.13979 0.00005 0.00000 0.00158 0.00158 3.14137 D20 -3.14103 0.00015 0.00000 0.00662 0.00662 -3.13440 D21 -0.00908 0.00007 0.00000 0.00461 0.00461 -0.00447 D22 -0.00597 -0.00003 0.00000 -0.00236 -0.00236 -0.00833 D23 3.12597 -0.00010 0.00000 -0.00437 -0.00437 3.12160 D24 -0.00226 -0.00005 0.00000 -0.00084 -0.00084 -0.00309 D25 3.09357 0.00035 0.00000 0.01000 0.01001 3.10358 D26 -3.13581 -0.00006 0.00000 -0.00098 -0.00099 -3.13679 D27 -0.03998 0.00034 0.00000 0.00985 0.00986 -0.03012 D28 -0.00215 0.00004 0.00000 0.00110 0.00110 -0.00105 D29 3.10112 0.00047 0.00000 0.01271 0.01271 3.11383 D30 -3.10546 -0.00034 0.00000 -0.00804 -0.00803 -3.11349 D31 -0.00219 0.00009 0.00000 0.00357 0.00358 0.00139 D32 3.01845 0.00022 0.00000 -0.00634 -0.00635 3.01210 D33 -0.16441 0.00061 0.00000 0.00349 0.00347 -0.16094 D34 0.00252 -0.00002 0.00000 -0.00187 -0.00186 0.00066 D35 3.14092 0.00014 0.00000 0.00450 0.00450 -3.13776 D36 -3.09294 -0.00051 0.00000 -0.01585 -0.01584 -3.10879 D37 0.04546 -0.00035 0.00000 -0.00948 -0.00947 0.03598 D38 0.16744 -0.00069 0.00000 -0.00883 -0.00882 0.15862 D39 -3.01591 -0.00024 0.00000 0.00383 0.00383 -3.01207 D40 0.00151 0.00001 0.00000 0.00250 0.00250 0.00402 D41 -3.13036 0.00009 0.00000 0.00454 0.00454 -3.12582 D42 -3.13688 -0.00014 0.00000 -0.00388 -0.00387 -3.14076 D43 0.01443 -0.00007 0.00000 -0.00184 -0.00184 0.01259 D44 -0.26369 -0.00000 0.00000 0.00710 0.00713 -0.25656 D45 -2.33316 -0.00057 0.00000 0.00141 0.00141 -2.33174 D46 1.81298 0.00015 0.00000 0.00202 0.00199 1.81497 D47 0.26237 0.00010 0.00000 -0.00484 -0.00488 0.25749 D48 2.33148 0.00057 0.00000 0.00017 0.00018 2.33166 D49 -1.81298 -0.00013 0.00000 -0.00021 -0.00019 -1.81317 D50 0.11894 -0.00006 0.00000 -0.00104 -0.00104 0.11789 D51 2.22396 0.00008 0.00000 0.00076 0.00076 2.22473 D52 -1.98730 -0.00004 0.00000 -0.00001 -0.00001 -1.98731 D53 0.31986 0.00007 0.00000 0.00122 0.00122 0.32107 D54 2.43540 0.00006 0.00000 0.00106 0.00106 2.43646 D55 -1.72455 0.00007 0.00000 0.00116 0.00116 -1.72338 D56 -1.73159 0.00000 0.00000 0.00006 0.00006 -1.73153 D57 0.38396 0.00000 0.00000 -0.00010 -0.00010 0.38386 D58 2.50719 0.00001 0.00000 0.00000 0.00000 2.50720 D59 2.40373 -0.00008 0.00000 -0.00132 -0.00132 2.40240 D60 -1.76391 -0.00008 0.00000 -0.00148 -0.00148 -1.76539 D61 0.35932 -0.00008 0.00000 -0.00138 -0.00138 0.35795 D62 -0.61577 -0.00003 0.00000 -0.00081 -0.00081 -0.61658 D63 1.52154 0.00001 0.00000 -0.00070 -0.00070 1.52085 D64 -2.75702 -0.00003 0.00000 -0.00066 -0.00066 -2.75768 D65 -0.61970 0.00002 0.00000 -0.00055 -0.00055 -0.62025 D66 1.44339 -0.00002 0.00000 -0.00070 -0.00070 1.44269 D67 -2.70248 0.00002 0.00000 -0.00058 -0.00058 -2.70306 D68 3.10353 -0.00003 0.00000 -0.00070 -0.00070 3.10283 D69 -1.12741 -0.00003 0.00000 -0.00072 -0.00072 -1.12813 D70 0.99181 -0.00002 0.00000 -0.00057 -0.00057 0.99123 D71 1.10933 0.00001 0.00000 -0.00028 -0.00028 1.10905 D72 -3.12162 0.00001 0.00000 -0.00030 -0.00030 -3.12192 D73 -1.00240 0.00002 0.00000 -0.00015 -0.00015 -1.00255 Item Value Threshold Converged? Maximum Force 0.016206 0.000450 NO RMS Force 0.002208 0.000300 NO Maximum Displacement 0.067919 0.001800 NO RMS Displacement 0.012068 0.001200 NO Predicted change in Energy=-1.195903D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003289 -0.004847 0.005928 2 6 0 0.003516 -0.011640 1.513309 3 6 0 1.248344 -0.010168 2.171666 4 6 0 1.234681 -0.007506 3.544209 5 6 0 0.050510 -0.002644 4.269013 6 6 0 -1.174022 0.000992 3.647038 7 6 0 -1.179227 -0.001236 2.243096 8 1 0 -2.119749 0.016275 1.711404 9 1 0 -2.094910 0.008320 4.215471 10 8 0 0.327906 -0.036766 5.613959 11 6 0 1.746372 0.155248 5.709035 12 8 0 2.305078 -0.046700 4.404495 13 1 0 2.163779 -0.576177 6.399007 14 1 0 1.950608 1.180945 6.035808 15 1 0 2.177497 -0.018392 1.616052 16 8 0 -1.323892 0.206929 -0.516600 17 6 0 -1.339662 -0.316882 -1.848690 18 6 0 0.035042 -1.014348 -2.013663 19 7 0 0.514248 -1.211959 -0.638963 20 6 0 0.028055 -2.470128 -0.057456 21 1 0 0.439557 -3.296488 -0.638526 22 1 0 0.390217 -2.564682 0.964898 23 1 0 -1.066522 -2.562250 -0.043197 24 1 0 -0.021544 -1.960360 -2.550036 25 1 0 0.731305 -0.360509 -2.544479 26 1 0 -2.181171 -1.009122 -1.935371 27 1 0 -1.477902 0.494369 -2.568520 28 1 0 0.634813 0.823693 -0.345658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507396 0.000000 3 C 2.498121 1.408202 0.000000 4 C 3.746434 2.374940 1.372614 0.000000 5 C 4.263346 2.756119 2.415311 1.388389 0.000000 6 C 3.826718 2.437120 2.836319 2.410912 1.373443 7 C 2.530470 1.389813 2.428638 2.742241 2.369935 8 H 2.723304 2.132669 3.399499 3.822557 3.354362 9 H 4.703495 3.421326 3.918524 3.396619 2.146116 10 O 5.617509 4.113538 3.563327 2.259859 1.373679 11 C 5.965685 4.546374 3.576084 2.230423 2.230368 12 O 4.964612 3.695588 2.470536 1.373818 2.259064 13 H 6.772414 5.371730 4.362201 3.055565 3.054786 14 H 6.446518 5.066204 4.104085 2.851847 2.851809 15 H 2.705525 2.176418 1.082635 2.146348 3.400371 16 O 1.441975 2.435223 3.726969 4.804419 4.983471 17 C 2.310950 3.633227 4.791149 5.983838 6.281529 18 C 2.258063 3.666871 4.471851 5.774323 6.363630 19 N 1.460850 2.516722 3.143698 4.412331 5.075995 20 C 2.466220 2.917545 3.536876 4.526858 4.980694 21 H 3.382388 3.951044 4.399001 5.380046 5.923234 22 H 2.760813 2.639757 2.952661 3.728956 4.194831 23 H 2.772583 3.173847 4.096016 4.969078 5.137558 24 H 3.218322 4.506541 5.264060 6.521623 7.094876 25 H 2.676019 4.137273 4.757320 6.119651 6.856764 26 H 3.090158 4.202525 5.443090 6.534300 6.669915 27 H 3.011798 4.371724 5.491478 6.706373 7.023882 28 H 1.099506 2.133558 2.721886 4.022660 4.724344 6 7 8 9 10 6 C 0.000000 7 C 1.403953 0.000000 8 H 2.154370 1.080549 0.000000 9 H 1.082222 2.174587 2.504203 0.000000 10 O 2.475074 3.692618 4.606926 2.797828 0.000000 11 C 3.578314 4.538320 5.563026 4.124048 1.434557 12 O 3.560920 4.100499 5.180328 4.404390 2.317781 13 H 4.364330 5.364498 6.377557 4.821400 2.068258 14 H 4.106315 5.057477 6.051837 4.588561 2.072182 15 H 3.918923 3.414831 4.298444 5.001116 4.405063 16 O 4.171420 2.771314 2.373550 4.798584 6.353863 17 C 5.507405 4.107078 3.659754 6.119658 7.651822 18 C 5.876758 4.541018 4.425091 6.662181 7.695586 19 N 4.763540 3.555274 3.737743 5.644672 6.365127 20 C 4.612450 3.584061 3.731505 5.376578 6.178681 21 H 5.642966 4.667214 4.800689 6.395824 7.052079 22 H 4.027828 3.266220 3.676756 4.833469 5.292259 23 H 4.494396 3.434914 3.291915 5.079535 6.350269 24 H 6.601426 5.305894 5.144844 7.344838 8.394828 25 H 6.488130 5.167213 5.136440 7.336243 8.174818 26 H 5.761767 4.413537 3.788691 6.235021 8.014569 27 H 6.242509 4.846285 4.354112 6.829310 8.396190 28 H 4.459858 3.266940 3.531436 5.377743 6.029230 11 12 13 14 15 11 C 0.000000 12 O 1.433443 0.000000 13 H 1.088702 2.068427 0.000000 14 H 1.095694 2.072183 1.806885 0.000000 15 H 4.119288 2.791504 4.815389 4.585208 0.000000 16 O 6.941737 6.119716 7.784774 7.389526 4.105934 17 C 8.177147 7.242890 8.964700 8.673792 4.946104 18 C 7.996041 6.876202 8.688873 8.560530 4.330920 19 N 6.609423 5.477351 7.256597 7.234756 3.045668 20 C 6.564878 5.564786 7.059339 7.358967 3.664933 21 H 7.342600 6.282782 7.739503 8.177861 4.341597 22 H 5.634182 4.673088 6.052207 6.494510 3.178358 23 H 6.955958 6.121899 7.475381 7.750412 4.443870 24 H 8.707100 7.578969 9.315416 9.352748 5.095420 25 H 8.331678 7.131864 9.060046 8.802505 4.417979 26 H 8.672848 7.826020 9.408925 9.241627 5.708952 27 H 8.889818 7.951517 9.737784 9.287654 5.579920 28 H 6.192066 5.109924 7.056052 6.525492 2.633873 16 17 18 19 20 16 O 0.000000 17 C 1.431465 0.000000 18 C 2.362078 1.550318 0.000000 19 N 2.325289 2.387799 1.469179 0.000000 20 C 3.034008 3.116992 2.438461 1.468851 0.000000 21 H 3.924097 3.675346 2.694957 2.085866 1.090801 22 H 3.579780 3.995168 3.376612 2.101812 1.088719 23 H 2.821117 2.894148 2.737185 2.162650 1.098540 24 H 3.244705 2.220437 1.088962 2.121173 2.544657 25 H 2.942467 2.185161 1.092727 2.098350 3.336216 26 H 2.055874 1.093091 2.217602 2.997849 3.246811 27 H 2.077671 1.093340 2.207508 3.256287 4.166725 28 H 2.060617 2.731038 2.553499 2.060205 3.361617 21 22 23 24 25 21 H 0.000000 22 H 1.763220 0.000000 23 H 1.778144 1.771539 0.000000 24 H 2.377335 3.590197 2.781815 0.000000 25 H 3.512512 4.158179 3.786325 1.768144 0.000000 26 H 3.712419 4.176525 2.689789 2.438577 3.045362 27 H 4.666060 5.033161 3.986152 2.854298 2.368964 28 H 4.135189 3.641218 3.801399 3.611238 2.499292 26 27 28 26 H 0.000000 27 H 1.776500 0.000000 28 H 3.717010 3.084337 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 -1.705417 -0.076023 -0.648063 2 6 0 -0.257679 0.205005 -0.336101 3 6 0 0.676328 -0.824579 -0.561091 4 6 0 1.992395 -0.552960 -0.281338 5 6 0 2.403127 0.682543 0.200799 6 6 0 1.509678 1.701814 0.422563 7 6 0 0.158932 1.441921 0.141450 8 1 0 -0.577194 2.219419 0.287054 9 1 0 1.834158 2.664671 0.795153 10 8 0 3.758151 0.667238 0.425898 11 6 0 4.218386 -0.567335 -0.141526 12 8 0 3.072810 -1.396095 -0.377267 13 1 0 4.884397 -1.062023 0.563445 14 1 0 4.719281 -0.362110 -1.094171 15 1 0 0.366047 -1.792977 -0.932613 16 8 0 -2.500234 1.124687 -0.571559 17 6 0 -3.854389 0.718718 -0.346735 18 6 0 -3.773854 -0.813044 -0.121553 19 7 0 -2.363329 -1.062908 0.204751 20 6 0 -2.090729 -0.911483 1.640119 21 1 0 -2.660341 -1.670531 2.177925 22 1 0 -1.033310 -1.085643 1.832064 23 1 0 -2.354155 0.075869 2.043272 24 1 0 -4.429780 -1.168664 0.671626 25 1 0 -4.027914 -1.345908 -1.041098 26 1 0 -4.234026 1.257630 0.525215 27 1 0 -4.470864 0.974949 -1.212586 28 1 0 -1.779483 -0.458443 -1.676257 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7592637 0.3203513 0.2966732 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 1010.6221687296 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= 1.14D-06 NBF= 483 NBsUse= 482 1.00D-06 EigRej= 4.73D-07 NBFU= 482 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385375/Gau-569458.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000556 0.000255 0.000384 Ang= 0.08 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) = -707.580112546 A.U. after 11 cycles NFock= 11 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 -0.000001100 -0.000012560 -0.000065085 2 6 -0.000257892 0.000013470 0.000127769 3 6 -0.000173576 0.000272915 -0.000343876 4 6 -0.000797858 -0.000325788 -0.001268965 5 6 -0.000735903 -0.000186232 -0.001226802 6 6 -0.000571508 0.000186836 -0.000144377 7 6 0.000452533 0.000029798 0.000115786 8 1 -0.000054953 -0.000050889 -0.000024836 9 1 0.000077906 -0.000047683 -0.000040509 10 8 0.002267310 -0.000010216 -0.000052666 11 6 0.000008423 0.000358246 0.000884173 12 8 -0.000549153 -0.000064333 0.001853521 13 1 0.000212450 -0.000199071 0.000169877 14 1 0.000072831 0.000096909 0.000021554 15 1 0.000070410 -0.000084283 0.000108983 16 8 0.000043640 0.000019521 0.000009287 17 6 -0.000139916 -0.000365460 0.000054038 18 6 0.000004010 0.000045308 -0.000081115 19 7 -0.000015077 0.000077824 0.000006142 20 6 -0.000024113 0.000004387 0.000003114 21 1 0.000001436 0.000007180 0.000002139 22 1 0.000009440 0.000005139 0.000010762 23 1 0.000001521 0.000001151 0.000004286 24 1 -0.000002847 -0.000006442 -0.000014187 25 1 -0.000016944 -0.000014054 0.000012232 26 1 0.000111981 0.000143414 -0.000002020 27 1 0.000018512 0.000123558 -0.000146682 28 1 -0.000011564 -0.000018649 0.000027456 ------------------------------------------------------------------- Cartesian Forces: Max 0.002267310 RMS 0.000430346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001602001 RMS 0.000301518 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.19D-03 DEPred=-1.20D-03 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 9.31D-02 DXNew= 5.0454D-01 2.7937D-01 Trust test= 9.97D-01 RLast= 9.31D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00589 0.00666 0.00782 0.01199 0.01317 Eigenvalues --- 0.01532 0.02056 0.02099 0.02136 0.02187 Eigenvalues --- 0.02219 0.02251 0.02305 0.02338 0.03489 Eigenvalues --- 0.03672 0.04742 0.05477 0.05651 0.05885 Eigenvalues --- 0.06151 0.06980 0.07457 0.07621 0.08407 Eigenvalues --- 0.08692 0.08989 0.09900 0.11132 0.11397 Eigenvalues --- 0.11670 0.11913 0.12606 0.15991 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16207 Eigenvalues --- 0.19362 0.21389 0.22408 0.23512 0.24291 Eigenvalues --- 0.24559 0.24864 0.24994 0.26725 0.31494 Eigenvalues --- 0.31650 0.32653 0.33412 0.33741 0.33842 Eigenvalues --- 0.34013 0.34505 0.34556 0.34652 0.34719 Eigenvalues --- 0.34929 0.34932 0.34957 0.35416 0.35550 Eigenvalues --- 0.35890 0.36491 0.37486 0.37737 0.39512 Eigenvalues --- 0.41356 0.41879 0.44782 0.46424 0.47180 Eigenvalues --- 0.48876 0.50020 0.50588 RFO step: Lambda=-4.96937239D-05 EMin= 5.89432596D-03 Quartic linear search produced a step of -0.01321. Iteration 1 RMS(Cart)= 0.00251572 RMS(Int)= 0.00000468 Iteration 2 RMS(Cart)= 0.00000609 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84857 0.00018 0.00000 0.00055 0.00056 2.84912 R2 2.72494 0.00002 -0.00000 0.00006 0.00006 2.72499 R3 2.76061 -0.00003 0.00000 -0.00012 -0.00012 2.76049 R4 2.07777 -0.00003 -0.00000 -0.00008 -0.00008 2.07768 R5 2.66112 0.00008 0.00003 0.00009 0.00013 2.66124 R6 2.62637 -0.00009 0.00005 -0.00031 -0.00026 2.62610 R7 2.59386 0.00019 0.00000 0.00036 0.00036 2.59422 R8 2.04588 0.00001 0.00006 -0.00014 -0.00008 2.04580 R9 2.62368 -0.00050 0.00004 -0.00109 -0.00105 2.62263 R10 2.59614 0.00160 -0.00001 0.00321 0.00320 2.59934 R11 2.59543 0.00031 -0.00003 0.00070 0.00067 2.59610 R12 2.59588 0.00135 -0.00001 0.00266 0.00266 2.59853 R13 2.65309 0.00001 0.00001 0.00000 0.00001 2.65309 R14 2.04510 -0.00009 0.00004 -0.00034 -0.00030 2.04480 R15 2.04194 0.00006 -0.00011 0.00046 0.00035 2.04229 R16 2.71092 -0.00079 0.00036 -0.00305 -0.00268 2.70824 R17 2.70881 -0.00051 0.00032 -0.00216 -0.00184 2.70697 R18 2.05735 0.00032 0.00066 -0.00076 -0.00009 2.05726 R19 2.07056 0.00011 0.00062 -0.00130 -0.00068 2.06988 R20 2.70508 0.00011 0.00000 0.00029 0.00029 2.70537 R21 2.92968 -0.00005 -0.00000 -0.00015 -0.00015 2.92953 R22 2.06564 -0.00018 0.00009 -0.00075 -0.00066 2.06498 R23 2.06611 0.00019 -0.00009 0.00076 0.00067 2.06678 R24 2.77635 0.00006 0.00000 0.00014 0.00014 2.77649 R25 2.05784 0.00001 0.00000 0.00003 0.00003 2.05787 R26 2.06495 -0.00002 -0.00000 -0.00007 -0.00007 2.06489 R27 2.77573 -0.00000 -0.00000 -0.00000 -0.00001 2.77572 R28 2.06131 -0.00001 0.00000 -0.00002 -0.00002 2.06130 R29 2.05738 0.00001 0.00000 0.00003 0.00003 2.05741 R30 2.07594 -0.00000 0.00000 -0.00001 -0.00000 2.07594 A1 1.94246 0.00011 0.00001 0.00077 0.00078 1.94324 A2 2.02380 -0.00002 0.00000 -0.00009 -0.00009 2.02371 A3 1.89977 -0.00003 -0.00001 -0.00032 -0.00033 1.89944 A4 1.85804 -0.00005 -0.00000 -0.00019 -0.00019 1.85785 A5 1.87769 -0.00002 0.00000 -0.00012 -0.00012 1.87757 A6 1.85523 0.00001 0.00000 -0.00009 -0.00009 1.85514 A7 2.05742 -0.00007 0.00001 -0.00029 -0.00028 2.05713 A8 2.12343 0.00013 -0.00000 0.00049 0.00049 2.12392 A9 2.10224 -0.00006 -0.00000 -0.00021 -0.00021 2.10203 A10 2.04732 -0.00007 0.00001 -0.00036 -0.00035 2.04697 A11 2.11615 0.00017 -0.00003 0.00106 0.00103 2.11719 A12 2.11968 -0.00010 0.00002 -0.00071 -0.00069 2.11899 A13 2.13001 0.00006 -0.00001 0.00024 0.00023 2.13023 A14 2.23745 0.00063 -0.00002 0.00250 0.00247 2.23992 A15 1.91530 -0.00069 0.00003 -0.00264 -0.00261 1.91269 A16 2.12238 0.00014 -0.00000 0.00059 0.00058 2.12296 A17 1.91644 -0.00079 -0.00000 -0.00306 -0.00306 1.91338 A18 2.24400 0.00065 0.00000 0.00253 0.00253 2.24653 A19 2.04447 -0.00024 0.00004 -0.00115 -0.00111 2.04335 A20 2.11861 0.00011 -0.00002 0.00055 0.00052 2.11913 A21 2.12011 0.00013 -0.00002 0.00061 0.00059 2.12070 A22 2.11993 0.00017 -0.00003 0.00090 0.00086 2.12080 A23 2.07427 -0.00008 0.00002 -0.00042 -0.00040 2.07387 A24 2.08892 -0.00009 0.00001 -0.00047 -0.00046 2.08847 A25 1.83510 0.00150 0.00011 0.00539 0.00550 1.84060 A26 1.88202 -0.00129 -0.00028 -0.00552 -0.00581 1.87621 A27 1.90835 0.00040 0.00006 0.00147 0.00153 1.90987 A28 1.90643 0.00037 0.00013 0.00164 0.00176 1.90820 A29 1.90994 0.00022 0.00005 0.00015 0.00020 1.91014 A30 1.90778 0.00030 0.00013 0.00089 0.00102 1.90881 A31 1.94813 -0.00004 -0.00009 0.00113 0.00103 1.94916 A32 1.83609 0.00126 0.00011 0.00469 0.00480 1.84088 A33 1.86880 0.00004 0.00000 0.00018 0.00019 1.86899 A34 1.82749 -0.00002 0.00000 -0.00002 -0.00002 1.82746 A35 1.89021 -0.00001 -0.00000 0.00020 0.00019 1.89040 A36 1.92043 0.00004 0.00003 0.00001 0.00003 1.92046 A37 1.97066 0.00005 -0.00002 0.00051 0.00049 1.97115 A38 1.95613 -0.00005 -0.00000 -0.00059 -0.00059 1.95554 A39 1.89689 -0.00000 -0.00000 -0.00007 -0.00007 1.89682 A40 1.82365 -0.00001 0.00000 -0.00006 -0.00006 1.82359 A41 1.97922 -0.00001 0.00000 0.00002 0.00003 1.97925 A42 1.92570 0.00001 -0.00000 -0.00005 -0.00005 1.92565 A43 1.94012 0.00002 0.00000 0.00014 0.00014 1.94025 A44 1.90412 -0.00001 -0.00000 -0.00004 -0.00004 1.90408 A45 1.88983 -0.00000 -0.00000 -0.00001 -0.00001 1.88981 A46 1.75975 0.00006 0.00001 0.00037 0.00038 1.76013 A47 2.00121 -0.00005 -0.00001 -0.00030 -0.00031 2.00090 A48 1.95809 -0.00000 0.00000 0.00007 0.00007 1.95816 A49 1.88930 -0.00000 0.00000 -0.00002 -0.00002 1.88928 A50 1.91351 -0.00001 -0.00000 -0.00008 -0.00008 1.91343 A51 1.98972 0.00001 0.00000 0.00004 0.00004 1.98976 A52 1.88488 0.00000 0.00000 0.00000 0.00001 1.88488 A53 1.89576 0.00000 -0.00000 0.00005 0.00005 1.89581 A54 1.88807 0.00000 -0.00000 0.00001 0.00001 1.88808 D1 -2.98152 -0.00001 -0.00008 0.00052 0.00044 -2.98107 D2 0.14494 0.00000 0.00004 0.00035 0.00039 0.14533 D3 1.17473 -0.00001 -0.00008 0.00021 0.00013 1.17487 D4 -1.98200 -0.00000 0.00004 0.00005 0.00008 -1.98192 D5 -0.91499 0.00001 -0.00007 0.00063 0.00056 -0.91443 D6 2.21146 0.00002 0.00004 0.00047 0.00051 2.21197 D7 -2.74723 0.00002 -0.00001 0.00000 -0.00001 -2.74724 D8 -0.52672 0.00003 -0.00001 0.00027 0.00026 -0.52646 D9 1.45620 0.00001 -0.00001 0.00002 0.00001 1.45622 D10 2.88460 0.00006 0.00000 0.00046 0.00046 2.88506 D11 0.77755 0.00004 -0.00000 0.00028 0.00028 0.77783 D12 0.71342 -0.00003 -0.00000 -0.00035 -0.00035 0.71307 D13 -1.39363 -0.00005 -0.00001 -0.00052 -0.00053 -1.39416 D14 -1.28484 0.00001 -0.00001 -0.00008 -0.00008 -1.28492 D15 2.89130 -0.00001 -0.00001 -0.00025 -0.00026 2.89103 D16 3.13430 0.00002 0.00010 0.00060 0.00070 3.13500 D17 -0.01517 -0.00003 0.00009 -0.00130 -0.00121 -0.01638 D18 0.00765 0.00001 -0.00002 0.00076 0.00074 0.00840 D19 3.14137 -0.00004 -0.00002 -0.00114 -0.00116 3.14021 D20 -3.13440 0.00001 -0.00009 0.00071 0.00062 -3.13378 D21 -0.00447 0.00002 -0.00006 0.00115 0.00109 -0.00338 D22 -0.00833 0.00001 0.00003 0.00054 0.00057 -0.00776 D23 3.12160 0.00003 0.00006 0.00098 0.00104 3.12264 D24 -0.00309 -0.00003 0.00001 -0.00159 -0.00158 -0.00468 D25 3.10358 0.00002 -0.00013 0.00240 0.00227 3.10585 D26 -3.13679 0.00002 0.00001 0.00030 0.00031 -3.13648 D27 -0.03012 0.00007 -0.00013 0.00430 0.00417 -0.02595 D28 -0.00105 0.00003 -0.00001 0.00114 0.00113 0.00008 D29 3.11383 0.00007 -0.00017 0.00333 0.00316 3.11699 D30 -3.11349 -0.00004 0.00011 -0.00228 -0.00217 -3.11566 D31 0.00139 0.00000 -0.00005 -0.00008 -0.00013 0.00126 D32 3.01210 -0.00016 0.00008 -0.00611 -0.00603 3.00607 D33 -0.16094 -0.00011 -0.00005 -0.00248 -0.00253 -0.16347 D34 0.00066 -0.00000 0.00002 0.00020 0.00023 0.00088 D35 -3.13776 -0.00003 -0.00006 -0.00067 -0.00073 -3.13849 D36 -3.10879 -0.00003 0.00021 -0.00234 -0.00213 -3.11092 D37 0.03598 -0.00005 0.00013 -0.00321 -0.00309 0.03290 D38 0.15862 0.00013 0.00012 0.00268 0.00280 0.16142 D39 -3.01207 0.00016 -0.00005 0.00502 0.00498 -3.00710 D40 0.00402 -0.00001 -0.00003 -0.00102 -0.00105 0.00297 D41 -3.12582 -0.00003 -0.00006 -0.00146 -0.00152 -3.12734 D42 -3.14076 0.00001 0.00005 -0.00014 -0.00009 -3.14085 D43 0.01259 -0.00001 0.00002 -0.00059 -0.00057 0.01202 D44 -0.25656 -0.00004 -0.00009 -0.00355 -0.00365 -0.26020 D45 -2.33174 0.00021 -0.00002 -0.00137 -0.00139 -2.33313 D46 1.81497 -0.00023 -0.00003 -0.00474 -0.00477 1.81020 D47 0.25749 0.00001 0.00006 0.00341 0.00348 0.26097 D48 2.33166 -0.00013 -0.00000 0.00206 0.00206 2.33372 D49 -1.81317 0.00015 0.00000 0.00413 0.00413 -1.80904 D50 0.11789 -0.00001 0.00001 -0.00001 0.00001 0.11790 D51 2.22473 0.00003 -0.00001 0.00067 0.00066 2.22539 D52 -1.98731 0.00004 0.00000 0.00071 0.00071 -1.98660 D53 0.32107 -0.00001 -0.00002 -0.00024 -0.00026 0.32082 D54 2.43646 -0.00000 -0.00001 -0.00010 -0.00011 2.43635 D55 -1.72338 -0.00001 -0.00002 -0.00013 -0.00015 -1.72353 D56 -1.73153 -0.00002 -0.00000 -0.00072 -0.00072 -1.73226 D57 0.38386 -0.00001 0.00000 -0.00058 -0.00058 0.38328 D58 2.50720 -0.00001 -0.00000 -0.00062 -0.00062 2.50658 D59 2.40240 -0.00001 0.00002 -0.00056 -0.00054 2.40186 D60 -1.76539 0.00000 0.00002 -0.00042 -0.00040 -1.76579 D61 0.35795 0.00000 0.00002 -0.00045 -0.00044 0.35751 D62 -0.61658 -0.00000 0.00001 0.00024 0.00025 -0.61634 D63 1.52085 -0.00002 0.00001 0.00014 0.00015 1.52099 D64 -2.75768 0.00001 0.00001 0.00017 0.00018 -2.75750 D65 -0.62025 -0.00002 0.00001 0.00007 0.00008 -0.62017 D66 1.44269 0.00000 0.00001 0.00013 0.00014 1.44283 D67 -2.70306 -0.00002 0.00001 0.00003 0.00004 -2.70303 D68 3.10283 0.00003 0.00001 0.00002 0.00003 3.10287 D69 -1.12813 0.00002 0.00001 -0.00003 -0.00002 -1.12815 D70 0.99123 0.00002 0.00001 -0.00005 -0.00004 0.99119 D71 1.10905 -0.00002 0.00000 -0.00030 -0.00030 1.10875 D72 -3.12192 -0.00003 0.00000 -0.00036 -0.00035 -3.12227 D73 -1.00255 -0.00003 0.00000 -0.00038 -0.00037 -1.00293 Item Value Threshold Converged? Maximum Force 0.001602 0.000450 NO RMS Force 0.000302 0.000300 NO Maximum Displacement 0.012097 0.001800 NO RMS Displacement 0.002512 0.001200 NO Predicted change in Energy=-2.504189D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002643 -0.005272 0.005746 2 6 0 0.002776 -0.012868 1.513417 3 6 0 1.247809 -0.011745 2.171534 4 6 0 1.233962 -0.010663 3.544267 5 6 0 0.050336 -0.005159 4.268894 6 6 0 -1.174933 -0.000575 3.647592 7 6 0 -1.179534 -0.002801 2.243645 8 1 0 -2.120244 0.014011 1.711889 9 1 0 -2.095593 0.006579 4.216091 10 8 0 0.332288 -0.037197 5.614380 11 6 0 1.748558 0.158761 5.712660 12 8 0 2.303533 -0.048012 4.408356 13 1 0 2.167767 -0.569776 6.404515 14 1 0 1.950996 1.185868 6.034884 15 1 0 2.177372 -0.020783 1.616702 16 8 0 -1.324036 0.207317 -0.517808 17 6 0 -1.339188 -0.315914 -1.850298 18 6 0 0.035201 -1.013971 -2.014640 19 7 0 0.513479 -1.212110 -0.639611 20 6 0 0.026530 -2.470236 -0.058651 21 1 0 0.437880 -3.296582 -0.639831 22 1 0 0.388381 -2.565200 0.963794 23 1 0 -1.068089 -2.561886 -0.044722 24 1 0 -0.021489 -1.959779 -2.551399 25 1 0 0.732054 -0.360286 -2.544795 26 1 0 -2.181078 -1.006981 -1.938234 27 1 0 -1.475858 0.496069 -2.570141 28 1 0 0.634695 0.823158 -0.345007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507690 0.000000 3 C 2.498223 1.408270 0.000000 4 C 3.746639 2.374905 1.372804 0.000000 5 C 4.263415 2.755898 2.415141 1.387834 0.000000 6 C 3.827499 2.437592 2.836997 2.411131 1.373798 7 C 2.530956 1.389674 2.428430 2.741649 2.369435 8 H 2.723590 2.132447 3.399370 3.822161 3.354111 9 H 4.704225 3.421692 3.919042 3.396701 2.146611 10 O 5.618404 4.114252 3.562586 2.258117 1.375084 11 C 5.970259 4.550918 3.580419 2.235049 2.235014 12 O 4.967786 3.698025 2.473710 1.375510 2.257915 13 H 6.778692 5.377747 4.367591 3.060330 3.059931 14 H 6.447123 5.067168 4.105390 2.854645 2.854781 15 H 2.706449 2.177061 1.082593 2.146074 3.399801 16 O 1.442005 2.436142 3.727591 4.805343 4.984633 17 C 2.311257 3.634183 4.791681 5.984615 6.282664 18 C 2.258427 3.667485 4.472015 5.774521 6.364019 19 N 1.460787 2.516849 3.143669 4.412189 5.075890 20 C 2.465921 2.917297 3.536867 4.526413 4.980444 21 H 3.382147 3.950768 4.398853 5.379376 5.922773 22 H 2.760413 2.639162 2.952522 3.728205 4.194255 23 H 2.772236 3.173648 4.096144 4.968805 5.137608 24 H 3.218644 4.507081 5.264223 6.521683 7.095217 25 H 2.676441 4.137829 4.757230 6.119708 6.856910 26 H 3.090488 4.203734 5.444075 6.535516 6.671679 27 H 3.012059 4.372736 5.491786 6.707151 7.025162 28 H 1.099462 2.133542 2.721387 4.022540 4.723947 6 7 8 9 10 6 C 0.000000 7 C 1.403956 0.000000 8 H 2.154245 1.080732 0.000000 9 H 1.082061 2.174809 2.504334 0.000000 10 O 2.478167 3.694407 4.609444 2.802095 0.000000 11 C 3.582833 4.542454 5.567293 4.127999 1.433137 12 O 3.561002 4.101192 5.181176 4.403664 2.310935 13 H 4.370155 5.370169 6.383461 4.826761 2.068075 14 H 4.108314 5.058324 6.052812 4.590601 2.071939 15 H 3.919550 3.414996 4.298811 5.001580 4.402958 16 O 4.173250 2.773203 2.375471 4.800562 6.356645 17 C 5.509376 4.109003 3.661704 6.121865 7.654603 18 C 5.878118 4.542140 4.426026 6.663618 7.697032 19 N 4.764312 3.555544 3.737569 5.645379 6.365977 20 C 4.612915 3.583769 3.730273 5.376936 6.180328 21 H 5.643299 4.666847 4.799439 6.396040 7.053361 22 H 4.027907 3.265313 3.674939 4.833385 5.293572 23 H 4.494988 3.434816 3.290587 5.080089 6.352995 24 H 6.602758 5.306909 5.145507 7.346250 8.396513 25 H 6.489349 5.168281 5.137612 7.337558 8.175350 26 H 5.764255 4.415833 3.790716 6.237814 8.018695 27 H 6.244791 4.848630 4.356993 6.832028 8.398818 28 H 4.460285 3.267225 3.532029 5.378186 6.028761 11 12 13 14 15 11 C 0.000000 12 O 1.432467 0.000000 13 H 1.088653 2.067685 0.000000 14 H 1.095334 2.071795 1.807181 0.000000 15 H 4.122256 2.794636 4.819195 4.585584 0.000000 16 O 6.947080 6.123034 7.791990 7.390614 4.107070 17 C 8.182777 7.246512 8.972465 8.675066 4.947059 18 C 8.001378 6.879918 8.696396 8.561798 4.331508 19 N 6.614837 5.481003 7.264226 7.236411 3.046105 20 C 6.571533 5.568309 7.068887 7.362190 3.665072 21 H 7.349246 6.286339 7.749244 8.181302 4.341501 22 H 5.641080 4.676436 6.062127 6.498326 3.178181 23 H 6.962965 6.125137 7.485447 7.753847 4.444160 24 H 8.712976 7.582794 9.323805 9.354680 5.095857 25 H 8.335961 7.135360 9.066162 8.802687 4.418400 26 H 8.679699 7.830106 9.418336 9.244092 5.710188 27 H 8.894685 7.954824 9.744561 9.287927 5.580580 28 H 6.194953 5.112574 7.060214 6.524355 2.634462 16 17 18 19 20 16 O 0.000000 17 C 1.431618 0.000000 18 C 2.362113 1.550238 0.000000 19 N 2.325096 2.387741 1.469256 0.000000 20 C 3.033833 3.117096 2.438581 1.468848 0.000000 21 H 3.923843 3.675266 2.694914 2.085842 1.090791 22 H 3.579716 3.995360 3.376702 2.101763 1.088737 23 H 2.820959 2.894476 2.737494 2.162671 1.098538 24 H 3.244754 2.220398 1.088980 2.121351 2.544929 25 H 2.942508 2.185026 1.092690 2.098358 3.336250 26 H 2.055882 1.092742 2.217607 2.998189 3.247688 27 H 2.078099 1.093695 2.207284 3.256114 4.166979 28 H 2.060521 2.731228 2.553842 2.060050 3.361297 21 22 23 24 25 21 H 0.000000 22 H 1.763230 0.000000 23 H 1.778167 1.771559 0.000000 24 H 2.377426 3.590419 2.782326 0.000000 25 H 3.512443 4.158119 3.786546 1.768120 0.000000 26 H 3.713094 4.177551 2.691071 2.438775 3.045074 27 H 4.666121 5.033433 3.986867 2.854248 2.368304 28 H 4.134963 3.640687 3.801076 3.611576 2.499817 26 27 28 26 H 0.000000 27 H 1.776458 0.000000 28 H 3.717037 3.084257 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 -1.705960 -0.075890 -0.647834 2 6 0 -0.258111 0.205342 -0.335149 3 6 0 0.675868 -0.824410 -0.559912 4 6 0 1.991822 -0.552803 -0.278695 5 6 0 2.402378 0.682488 0.202538 6 6 0 1.509325 1.702705 0.423751 7 6 0 0.158756 1.441951 0.142569 8 1 0 -0.577723 2.219240 0.288863 9 1 0 1.833723 2.665400 0.796364 10 8 0 3.759320 0.664038 0.424398 11 6 0 4.222850 -0.566559 -0.145385 12 8 0 3.076109 -1.393640 -0.375357 13 1 0 4.891644 -1.061438 0.556737 14 1 0 4.719021 -0.360028 -1.099805 15 1 0 0.366506 -1.793396 -0.930544 16 8 0 -2.501779 1.124265 -0.572473 17 6 0 -3.855991 0.717567 -0.348332 18 6 0 -3.774670 -0.813943 -0.122279 19 7 0 -2.364051 -1.062739 0.204776 20 6 0 -2.092090 -0.910547 1.640182 21 1 0 -2.661648 -1.669553 2.178085 22 1 0 -1.034665 -1.084301 1.832559 23 1 0 -2.355959 0.076908 2.042788 24 1 0 -4.430838 -1.169555 0.670729 25 1 0 -4.027922 -1.347396 -1.041661 26 1 0 -4.236824 1.256958 0.522363 27 1 0 -4.472111 0.972390 -1.215298 28 1 0 -1.779102 -0.458766 -1.675877 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7605642 0.3200604 0.2964576 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 1010.4768687600 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= 1.14D-06 NBF= 483 NBsUse= 482 1.00D-06 EigRej= 4.79D-07 NBFU= 482 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385375/Gau-569458.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000034 0.000019 -0.000069 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -707.580133438 A.U. after 9 cycles NFock= 9 Conv=0.78D-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 0.000023952 -0.000013169 -0.000120238 2 6 -0.000112747 -0.000011121 0.000056626 3 6 0.000148552 0.000068989 0.000011930 4 6 -0.000022836 -0.000004388 -0.000081273 5 6 -0.000031973 -0.000003460 -0.000004886 6 6 -0.000075656 0.000051547 0.000172342 7 6 0.000107844 0.000002569 -0.000011448 8 1 0.000028986 -0.000004355 0.000023642 9 1 -0.000007851 -0.000008100 -0.000021858 10 8 0.000073462 -0.000029223 0.000489447 11 6 -0.000971888 -0.000111351 -0.001151734 12 8 0.000533398 -0.000076698 0.000075378 13 1 0.000154768 -0.000221392 0.000242745 14 1 0.000112157 0.000363723 0.000169559 15 1 0.000033827 -0.000009070 -0.000009175 16 8 -0.000024277 0.000008323 0.000076311 17 6 0.000033375 0.000008657 -0.000030355 18 6 0.000005329 0.000029568 0.000010420 19 7 0.000011435 -0.000011446 0.000024097 20 6 0.000000531 -0.000012500 -0.000005737 21 1 -0.000003165 -0.000003313 0.000004484 22 1 0.000003405 -0.000003662 -0.000000834 23 1 -0.000001578 0.000001102 -0.000001468 24 1 0.000004987 -0.000005077 0.000011755 25 1 -0.000003158 -0.000005026 0.000004085 26 1 -0.000029406 -0.000000221 0.000013488 27 1 0.000011239 -0.000015049 0.000019625 28 1 -0.000002712 0.000014145 0.000033070 ------------------------------------------------------------------- Cartesian Forces: Max 0.001151734 RMS 0.000197137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000626642 RMS 0.000098772 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.09D-05 DEPred=-2.50D-05 R= 8.34D-01 TightC=F SS= 1.41D+00 RLast= 1.95D-02 DXNew= 5.0454D-01 5.8511D-02 Trust test= 8.34D-01 RLast= 1.95D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00589 0.00666 0.00782 0.01199 0.01283 Eigenvalues --- 0.01531 0.02056 0.02091 0.02137 0.02161 Eigenvalues --- 0.02213 0.02252 0.02305 0.02309 0.03488 Eigenvalues --- 0.03672 0.04741 0.05479 0.05653 0.05886 Eigenvalues --- 0.06151 0.06980 0.07460 0.07622 0.08406 Eigenvalues --- 0.08690 0.08985 0.10042 0.11132 0.11392 Eigenvalues --- 0.11614 0.11872 0.12607 0.15956 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16222 Eigenvalues --- 0.19365 0.21393 0.21979 0.23497 0.24551 Eigenvalues --- 0.24853 0.24978 0.26725 0.30574 0.31419 Eigenvalues --- 0.31659 0.32635 0.33398 0.33686 0.33750 Eigenvalues --- 0.33842 0.34272 0.34506 0.34572 0.34719 Eigenvalues --- 0.34928 0.34955 0.34986 0.35418 0.35557 Eigenvalues --- 0.35893 0.36509 0.37509 0.37751 0.39514 Eigenvalues --- 0.41501 0.41890 0.44862 0.46525 0.47164 Eigenvalues --- 0.48866 0.49774 0.51608 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.00441883D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15175 -0.15175 Iteration 1 RMS(Cart)= 0.00090817 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84912 -0.00004 0.00008 -0.00015 -0.00006 2.84906 R2 2.72499 -0.00003 0.00001 -0.00008 -0.00007 2.72493 R3 2.76049 -0.00001 -0.00002 -0.00001 -0.00003 2.76046 R4 2.07768 -0.00000 -0.00001 0.00000 -0.00001 2.07767 R5 2.66124 0.00000 0.00002 -0.00001 0.00001 2.66126 R6 2.62610 -0.00002 -0.00004 -0.00003 -0.00007 2.62603 R7 2.59422 -0.00010 0.00005 -0.00018 -0.00013 2.59409 R8 2.04580 0.00003 -0.00001 0.00009 0.00008 2.04589 R9 2.62263 0.00029 -0.00016 0.00072 0.00056 2.62319 R10 2.59934 -0.00002 0.00049 -0.00024 0.00025 2.59959 R11 2.59610 -0.00010 0.00010 -0.00021 -0.00011 2.59599 R12 2.59853 -0.00003 0.00040 -0.00023 0.00017 2.59870 R13 2.65309 -0.00001 0.00000 -0.00003 -0.00003 2.65306 R14 2.04480 -0.00000 -0.00005 0.00002 -0.00003 2.04477 R15 2.04229 -0.00004 0.00005 -0.00012 -0.00007 2.04222 R16 2.70824 -0.00033 -0.00041 -0.00060 -0.00101 2.70723 R17 2.70697 -0.00008 -0.00028 -0.00010 -0.00038 2.70659 R18 2.05726 0.00036 -0.00001 0.00104 0.00102 2.05828 R19 2.06988 0.00041 -0.00010 0.00123 0.00112 2.07101 R20 2.70537 0.00000 0.00004 -0.00002 0.00002 2.70539 R21 2.92953 0.00001 -0.00002 0.00005 0.00003 2.92955 R22 2.06498 0.00002 -0.00010 0.00011 0.00001 2.06500 R23 2.06678 -0.00003 0.00010 -0.00012 -0.00002 2.06676 R24 2.77649 -0.00003 0.00002 -0.00006 -0.00004 2.77645 R25 2.05787 -0.00000 0.00001 -0.00001 -0.00000 2.05787 R26 2.06489 -0.00001 -0.00001 -0.00001 -0.00002 2.06486 R27 2.77572 0.00001 -0.00000 0.00003 0.00003 2.77575 R28 2.06130 -0.00000 -0.00000 -0.00000 -0.00000 2.06129 R29 2.05741 0.00000 0.00001 -0.00000 0.00000 2.05742 R30 2.07594 0.00000 -0.00000 0.00000 0.00000 2.07594 A1 1.94324 -0.00005 0.00012 -0.00037 -0.00025 1.94299 A2 2.02371 -0.00001 -0.00001 -0.00006 -0.00007 2.02364 A3 1.89944 -0.00001 -0.00005 -0.00011 -0.00016 1.89929 A4 1.85785 0.00004 -0.00003 0.00017 0.00014 1.85799 A5 1.87757 0.00001 -0.00002 0.00014 0.00012 1.87769 A6 1.85514 0.00002 -0.00001 0.00029 0.00027 1.85541 A7 2.05713 -0.00004 -0.00004 -0.00011 -0.00015 2.05698 A8 2.12392 -0.00003 0.00007 -0.00011 -0.00004 2.12388 A9 2.10203 0.00007 -0.00003 0.00022 0.00019 2.10222 A10 2.04697 -0.00012 -0.00005 -0.00039 -0.00044 2.04653 A11 2.11719 0.00007 0.00016 0.00018 0.00033 2.11752 A12 2.11899 0.00005 -0.00011 0.00021 0.00010 2.11909 A13 2.13023 0.00005 0.00003 0.00018 0.00021 2.13044 A14 2.23992 -0.00011 0.00038 -0.00068 -0.00031 2.23961 A15 1.91269 0.00007 -0.00040 0.00051 0.00011 1.91281 A16 2.12296 0.00002 0.00009 0.00006 0.00015 2.12311 A17 1.91338 0.00010 -0.00046 0.00064 0.00018 1.91356 A18 2.24653 -0.00012 0.00038 -0.00070 -0.00031 2.24622 A19 2.04335 -0.00011 -0.00017 -0.00033 -0.00050 2.04286 A20 2.11913 0.00008 0.00008 0.00029 0.00037 2.11950 A21 2.12070 0.00003 0.00009 0.00004 0.00013 2.12083 A22 2.12080 0.00009 0.00013 0.00026 0.00039 2.12118 A23 2.07387 -0.00004 -0.00006 -0.00010 -0.00016 2.07371 A24 2.08847 -0.00005 -0.00007 -0.00016 -0.00023 2.08824 A25 1.84060 -0.00038 0.00084 -0.00205 -0.00122 1.83939 A26 1.87621 0.00063 -0.00088 0.00247 0.00158 1.87779 A27 1.90987 -0.00019 0.00023 -0.00074 -0.00051 1.90936 A28 1.90820 -0.00009 0.00027 -0.00002 0.00025 1.90844 A29 1.91014 -0.00020 0.00003 -0.00071 -0.00068 1.90946 A30 1.90881 -0.00010 0.00016 -0.00003 0.00012 1.90893 A31 1.94916 -0.00004 0.00016 -0.00083 -0.00067 1.94849 A32 1.84088 -0.00043 0.00073 -0.00211 -0.00138 1.83950 A33 1.86899 -0.00004 0.00003 -0.00019 -0.00016 1.86882 A34 1.82746 0.00001 -0.00000 0.00004 0.00003 1.82750 A35 1.89040 -0.00002 0.00003 -0.00016 -0.00013 1.89028 A36 1.92046 -0.00001 0.00001 -0.00005 -0.00004 1.92042 A37 1.97115 0.00002 0.00007 0.00012 0.00019 1.97134 A38 1.95554 -0.00001 -0.00009 -0.00000 -0.00009 1.95544 A39 1.89682 0.00000 -0.00001 0.00003 0.00002 1.89684 A40 1.82359 0.00000 -0.00001 0.00005 0.00004 1.82363 A41 1.97925 0.00001 0.00000 0.00003 0.00003 1.97928 A42 1.92565 -0.00000 -0.00001 0.00003 0.00002 1.92567 A43 1.94025 -0.00001 0.00002 -0.00013 -0.00011 1.94015 A44 1.90408 0.00000 -0.00001 -0.00000 -0.00001 1.90407 A45 1.88981 0.00000 -0.00000 0.00002 0.00002 1.88983 A46 1.76013 -0.00003 0.00006 -0.00018 -0.00013 1.76001 A47 2.00090 0.00002 -0.00005 0.00007 0.00003 2.00093 A48 1.95816 0.00000 0.00001 -0.00004 -0.00003 1.95813 A49 1.88928 0.00001 -0.00000 0.00005 0.00005 1.88933 A50 1.91343 0.00000 -0.00001 0.00002 0.00000 1.91343 A51 1.98976 -0.00000 0.00001 -0.00003 -0.00002 1.98973 A52 1.88488 -0.00001 0.00000 -0.00003 -0.00003 1.88485 A53 1.89581 -0.00000 0.00001 -0.00002 -0.00001 1.89580 A54 1.88808 0.00000 0.00000 0.00001 0.00001 1.88809 D1 -2.98107 0.00001 0.00007 0.00017 0.00024 -2.98083 D2 0.14533 0.00001 0.00006 0.00004 0.00010 0.14543 D3 1.17487 0.00000 0.00002 0.00030 0.00032 1.17518 D4 -1.98192 -0.00000 0.00001 0.00017 0.00018 -1.98174 D5 -0.91443 -0.00001 0.00008 0.00005 0.00013 -0.91430 D6 2.21197 -0.00001 0.00008 -0.00008 -0.00000 2.21197 D7 -2.74724 -0.00001 -0.00000 -0.00008 -0.00008 -2.74732 D8 -0.52646 -0.00002 0.00004 -0.00029 -0.00025 -0.52671 D9 1.45622 0.00003 0.00000 0.00018 0.00018 1.45640 D10 2.88506 -0.00001 0.00007 -0.00020 -0.00013 2.88493 D11 0.77783 -0.00001 0.00004 -0.00006 -0.00002 0.77781 D12 0.71307 0.00002 -0.00005 0.00020 0.00015 0.71321 D13 -1.39416 0.00003 -0.00008 0.00034 0.00025 -1.39391 D14 -1.28492 -0.00002 -0.00001 -0.00016 -0.00018 -1.28510 D15 2.89103 -0.00001 -0.00004 -0.00003 -0.00007 2.89097 D16 3.13500 0.00001 0.00011 0.00027 0.00038 3.13537 D17 -0.01638 -0.00000 -0.00018 -0.00001 -0.00019 -0.01657 D18 0.00840 0.00001 0.00011 0.00040 0.00051 0.00891 D19 3.14021 0.00000 -0.00018 0.00012 -0.00005 3.14015 D20 -3.13378 0.00000 0.00009 -0.00000 0.00009 -3.13369 D21 -0.00338 0.00000 0.00017 -0.00003 0.00014 -0.00324 D22 -0.00776 -0.00000 0.00009 -0.00014 -0.00005 -0.00781 D23 3.12264 -0.00000 0.00016 -0.00017 -0.00001 3.12263 D24 -0.00468 -0.00002 -0.00024 -0.00033 -0.00057 -0.00524 D25 3.10585 0.00001 0.00034 -0.00009 0.00025 3.10611 D26 -3.13648 -0.00000 0.00005 -0.00005 0.00000 -3.13648 D27 -0.02595 0.00002 0.00063 0.00019 0.00082 -0.02513 D28 0.00008 0.00000 0.00017 -0.00003 0.00014 0.00022 D29 3.11699 0.00002 0.00048 0.00023 0.00071 3.11770 D30 -3.11566 -0.00001 -0.00033 -0.00021 -0.00053 -3.11619 D31 0.00126 0.00001 -0.00002 0.00006 0.00004 0.00130 D32 3.00607 -0.00001 -0.00092 -0.00113 -0.00204 3.00403 D33 -0.16347 0.00001 -0.00038 -0.00092 -0.00130 -0.16477 D34 0.00088 0.00001 0.00003 0.00030 0.00034 0.00122 D35 -3.13849 0.00000 -0.00011 0.00008 -0.00003 -3.13852 D36 -3.11092 -0.00002 -0.00032 -0.00004 -0.00036 -3.11128 D37 0.03290 -0.00002 -0.00047 -0.00026 -0.00073 0.03217 D38 0.16142 -0.00000 0.00043 0.00087 0.00129 0.16271 D39 -3.00710 0.00002 0.00075 0.00117 0.00192 -3.00517 D40 0.00297 -0.00001 -0.00016 -0.00022 -0.00038 0.00259 D41 -3.12734 -0.00001 -0.00023 -0.00019 -0.00042 -3.12777 D42 -3.14085 -0.00000 -0.00001 0.00001 -0.00001 -3.14086 D43 0.01202 -0.00000 -0.00009 0.00004 -0.00005 0.01197 D44 -0.26020 -0.00009 -0.00055 -0.00183 -0.00238 -0.26259 D45 -2.33313 -0.00012 -0.00021 -0.00199 -0.00220 -2.33532 D46 1.81020 0.00010 -0.00072 -0.00047 -0.00119 1.80901 D47 0.26097 0.00010 0.00053 0.00186 0.00239 0.26336 D48 2.33372 0.00012 0.00031 0.00200 0.00232 2.33604 D49 -1.80904 -0.00011 0.00063 0.00049 0.00112 -1.80792 D50 0.11790 0.00000 0.00000 0.00021 0.00022 0.11811 D51 2.22539 0.00002 0.00010 0.00030 0.00040 2.22579 D52 -1.98660 0.00001 0.00011 0.00022 0.00033 -1.98628 D53 0.32082 0.00001 -0.00004 -0.00011 -0.00015 0.32067 D54 2.43635 -0.00000 -0.00002 -0.00021 -0.00023 2.43612 D55 -1.72353 0.00000 -0.00002 -0.00015 -0.00017 -1.72370 D56 -1.73226 0.00001 -0.00011 -0.00000 -0.00011 -1.73237 D57 0.38328 0.00000 -0.00009 -0.00011 -0.00020 0.38308 D58 2.50658 0.00001 -0.00009 -0.00004 -0.00014 2.50644 D59 2.40186 0.00000 -0.00008 -0.00014 -0.00022 2.40164 D60 -1.76579 -0.00001 -0.00006 -0.00025 -0.00031 -1.76610 D61 0.35751 -0.00000 -0.00007 -0.00018 -0.00025 0.35727 D62 -0.61634 0.00000 0.00004 0.00002 0.00006 -0.61627 D63 1.52099 0.00001 0.00002 -0.00002 0.00000 1.52099 D64 -2.75750 -0.00000 0.00003 0.00003 0.00005 -2.75745 D65 -0.62017 0.00000 0.00001 -0.00002 -0.00001 -0.62018 D66 1.44283 0.00000 0.00002 0.00008 0.00010 1.44293 D67 -2.70303 0.00001 0.00001 0.00004 0.00004 -2.70299 D68 3.10287 -0.00001 0.00001 -0.00023 -0.00022 3.10265 D69 -1.12815 -0.00001 -0.00000 -0.00023 -0.00023 -1.12838 D70 0.99119 -0.00001 -0.00001 -0.00022 -0.00023 0.99097 D71 1.10875 0.00001 -0.00005 -0.00001 -0.00006 1.10869 D72 -3.12227 0.00001 -0.00005 -0.00001 -0.00006 -3.12234 D73 -1.00293 0.00001 -0.00006 -0.00000 -0.00006 -1.00299 Item Value Threshold Converged? Maximum Force 0.000627 0.000450 NO RMS Force 0.000099 0.000300 YES Maximum Displacement 0.004674 0.001800 NO RMS Displacement 0.000909 0.001200 YES Predicted change in Energy=-2.502473D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003038 -0.005377 0.005944 2 6 0 0.003230 -0.013249 1.513581 3 6 0 1.248394 -0.012169 2.171463 4 6 0 1.234203 -0.011799 3.544126 5 6 0 0.050295 -0.006286 4.268864 6 6 0 -1.174990 -0.001141 3.647723 7 6 0 -1.179047 -0.003226 2.243791 8 1 0 -2.119640 0.013626 1.711906 9 1 0 -2.095783 0.005986 4.215974 10 8 0 0.331978 -0.038196 5.614502 11 6 0 1.747545 0.159628 5.711388 12 8 0 2.303943 -0.049078 4.408218 13 1 0 2.167799 -0.567472 6.404971 14 1 0 1.949292 1.187881 6.032410 15 1 0 2.178073 -0.021221 1.616742 16 8 0 -1.323721 0.207559 -0.517164 17 6 0 -1.339098 -0.315335 -1.849797 18 6 0 0.035079 -1.013768 -2.014440 19 7 0 0.513550 -1.212258 -0.639553 20 6 0 0.026319 -2.470362 -0.058735 21 1 0 0.437254 -3.296751 -0.640143 22 1 0 0.388369 -2.565658 0.963611 23 1 0 -1.068330 -2.561641 -0.044591 24 1 0 -0.021938 -1.959529 -2.551246 25 1 0 0.732039 -0.360240 -2.544623 26 1 0 -2.181343 -1.005974 -1.937785 27 1 0 -1.475459 0.496906 -2.569391 28 1 0 0.635167 0.823113 -0.344515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507658 0.000000 3 C 2.498085 1.408276 0.000000 4 C 3.746270 2.374533 1.372736 0.000000 5 C 4.263182 2.755693 2.415484 1.388133 0.000000 6 C 3.827574 2.437809 2.837649 2.411443 1.373741 7 C 2.530867 1.389635 2.428535 2.741299 2.369011 8 H 2.723313 2.132284 3.399340 3.821772 3.353662 9 H 4.704204 3.421865 3.919678 3.397132 2.146765 10 O 5.618292 4.114152 3.563006 2.258576 1.375175 11 C 5.968469 4.549077 3.579069 2.233816 2.233620 12 O 4.967503 3.697768 2.473584 1.375641 2.258358 13 H 6.778620 5.377565 4.367637 3.060197 3.059690 14 H 6.444383 5.064552 4.103449 2.853444 2.853475 15 H 2.706602 2.177302 1.082636 2.146110 3.400208 16 O 1.441969 2.435874 3.727301 4.804703 4.983946 17 C 2.311099 3.633925 4.791405 5.984013 6.282033 18 C 2.258280 3.667286 4.471814 5.774036 6.363581 19 N 1.460770 2.516751 3.143568 4.411758 5.075582 20 C 2.465943 2.917210 3.536943 4.525938 4.979996 21 H 3.382176 3.950732 4.399040 5.379046 5.922436 22 H 2.760551 2.639240 2.952771 3.727826 4.193969 23 H 2.772160 3.173396 4.096086 4.968123 5.136834 24 H 3.218470 4.506823 5.264023 6.521127 7.094665 25 H 2.676334 4.137703 4.757021 6.119350 6.856651 26 H 3.090436 4.203545 5.443957 6.534959 6.670988 27 H 3.011743 4.372350 5.491287 6.706425 7.024447 28 H 1.099457 2.133394 2.721009 4.022120 4.723690 6 7 8 9 10 6 C 0.000000 7 C 1.403940 0.000000 8 H 2.154059 1.080695 0.000000 9 H 1.082045 2.174856 2.504194 0.000000 10 O 2.478012 3.694065 4.609053 2.802116 0.000000 11 C 3.581308 4.540451 5.565276 4.126868 1.432603 12 O 3.561408 4.100984 5.180938 4.404269 2.311685 13 H 4.370055 5.369839 6.383155 4.826872 2.067659 14 H 4.106293 5.055579 6.049945 4.589003 2.072104 15 H 3.920244 3.415226 4.298908 5.002259 4.403458 16 O 4.172765 2.772766 2.374837 4.799928 6.356026 17 C 5.508936 4.108587 3.661037 6.121226 7.654088 18 C 5.877906 4.541787 4.425383 6.663223 7.696794 19 N 4.764316 3.555322 3.737090 5.645253 6.365893 20 C 4.612811 3.583475 3.729679 5.376687 6.180168 21 H 5.643241 4.666563 4.798795 6.395797 7.053357 22 H 4.028063 3.265227 3.674610 4.833449 5.293583 23 H 4.494522 3.434303 3.289763 5.079448 6.352478 24 H 6.602426 5.306449 5.144722 7.345703 8.396202 25 H 6.489289 5.168038 5.137110 7.337328 8.175273 26 H 5.763709 4.415391 3.789939 6.236998 8.018130 27 H 6.244265 4.848166 4.356379 6.831325 8.398171 28 H 4.460272 3.267038 3.531728 5.378090 6.028570 11 12 13 14 15 11 C 0.000000 12 O 1.432267 0.000000 13 H 1.089194 2.067435 0.000000 14 H 1.095930 2.072160 1.807708 0.000000 15 H 4.121188 2.794452 4.819298 4.583929 0.000000 16 O 6.944771 6.122516 7.791491 7.387190 4.107123 17 C 8.180738 7.246061 8.972351 8.671929 4.947109 18 C 7.999864 6.879601 8.696790 8.559397 4.331634 19 N 6.613567 5.480738 7.264819 7.234440 3.046321 20 C 6.570676 5.568110 7.070107 7.360884 3.665454 21 H 7.348834 6.286323 7.750959 8.180535 4.342012 22 H 5.640561 4.676314 6.063622 6.497558 3.178643 23 H 6.961735 6.124762 7.486394 7.752091 4.444422 24 H 8.711660 7.582459 9.324515 9.352598 5.095999 25 H 8.334461 7.135104 9.066399 8.800221 4.418473 26 H 8.677824 7.829763 9.418540 9.241167 5.710420 27 H 8.892290 7.954182 9.743993 9.284253 5.580363 28 H 6.192864 5.112143 7.059621 6.521132 2.634385 16 17 18 19 20 16 O 0.000000 17 C 1.431630 0.000000 18 C 2.362163 1.550252 0.000000 19 N 2.325172 2.387775 1.469234 0.000000 20 C 3.033814 3.117115 2.438550 1.468866 0.000000 21 H 3.923818 3.675259 2.694893 2.085889 1.090789 22 H 3.579760 3.995417 3.376680 2.101784 1.088739 23 H 2.820819 2.894473 2.737468 2.162674 1.098540 24 H 3.244750 2.220432 1.088979 2.121257 2.544777 25 H 2.942641 2.185043 1.092679 2.098325 3.336210 26 H 2.055806 1.092749 2.217761 2.998401 3.247928 27 H 2.078072 1.093684 2.207222 3.256021 4.166942 28 H 2.060573 2.731238 2.553994 2.060236 3.361449 21 22 23 24 25 21 H 0.000000 22 H 1.763211 0.000000 23 H 1.778159 1.771570 0.000000 24 H 2.377254 3.590260 2.782228 0.000000 25 H 3.512413 4.158087 3.786510 1.768121 0.000000 26 H 3.713298 4.177815 2.691297 2.438982 3.045164 27 H 4.666080 5.033414 3.986863 2.854317 2.368198 28 H 4.135196 3.640861 3.801108 3.611723 2.500037 26 27 28 26 H 0.000000 27 H 1.776470 0.000000 28 H 3.717095 3.084028 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 -1.705754 -0.076224 -0.647876 2 6 0 -0.257932 0.204901 -0.335126 3 6 0 0.675816 -0.825089 -0.559801 4 6 0 1.991550 -0.553371 -0.277990 5 6 0 2.402199 0.682297 0.203058 6 6 0 1.509405 1.702797 0.423649 7 6 0 0.158974 1.441550 0.142340 8 1 0 -0.577572 2.218760 0.288440 9 1 0 1.833572 2.665631 0.796057 10 8 0 3.759257 0.664191 0.424803 11 6 0 4.221465 -0.565532 -0.146597 12 8 0 3.075871 -1.394375 -0.374682 13 1 0 4.892413 -1.060457 0.554276 14 1 0 4.716396 -0.358412 -1.102215 15 1 0 0.366543 -1.794236 -0.930212 16 8 0 -2.501095 1.124229 -0.572903 17 6 0 -3.855441 0.717887 -0.348855 18 6 0 -3.774516 -0.813562 -0.122151 19 7 0 -2.364010 -1.062632 0.205088 20 6 0 -2.092137 -0.909915 1.640473 21 1 0 -2.661988 -1.668477 2.178687 22 1 0 -1.034790 -1.083956 1.833036 23 1 0 -2.355712 0.077812 2.042607 24 1 0 -4.430744 -1.168697 0.671020 25 1 0 -4.027869 -1.347350 -1.041296 26 1 0 -4.236277 1.257915 0.521451 27 1 0 -4.471278 0.972389 -1.216103 28 1 0 -1.778673 -0.459300 -1.675854 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7603755 0.3201266 0.2965185 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 1010.5167355438 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= 1.14D-06 NBF= 483 NBsUse= 482 1.00D-06 EigRej= 4.81D-07 NBFU= 482 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385375/Gau-569458.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000112 0.000002 0.000021 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -707.580136479 A.U. after 9 cycles NFock= 9 Conv=0.20D-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 -0.000019035 -0.000003872 -0.000022202 2 6 -0.000059041 0.000003042 0.000019820 3 6 0.000052035 0.000002822 0.000046340 4 6 -0.000062046 0.000040055 -0.000048911 5 6 -0.000032558 0.000030601 -0.000075128 6 6 0.000039923 0.000004744 0.000073557 7 6 0.000018289 -0.000003564 -0.000047124 8 1 0.000008886 0.000003746 -0.000002272 9 1 -0.000001136 0.000001483 -0.000010384 10 8 0.000100247 -0.000038829 0.000108711 11 6 -0.000237635 -0.000104526 -0.000149150 12 8 0.000113969 -0.000054909 0.000019905 13 1 0.000044773 0.000043084 0.000060926 14 1 0.000025370 0.000074029 0.000020689 15 1 -0.000003276 0.000004263 0.000001032 16 8 0.000014301 -0.000011111 0.000018766 17 6 0.000009128 0.000020364 -0.000035782 18 6 -0.000003013 -0.000000229 -0.000004139 19 7 0.000000124 0.000012390 0.000011421 20 6 -0.000003484 -0.000003284 0.000004549 21 1 0.000000361 0.000001901 -0.000000466 22 1 0.000001777 -0.000001747 -0.000000729 23 1 0.000001687 0.000000737 -0.000000896 24 1 0.000000169 -0.000000727 0.000000694 25 1 -0.000003459 0.000000285 -0.000001521 26 1 -0.000013778 -0.000006246 0.000000742 27 1 0.000004256 -0.000012973 0.000010215 28 1 0.000003165 -0.000001528 0.000001337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237635 RMS 0.000046530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104677 RMS 0.000019331 Search for a local minimum. Step number 4 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.04D-06 DEPred=-2.50D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 7.28D-03 DXNew= 5.0454D-01 2.1846D-02 Trust test= 1.21D+00 RLast= 7.28D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00587 0.00665 0.00782 0.00980 0.01199 Eigenvalues --- 0.01531 0.02056 0.02098 0.02136 0.02167 Eigenvalues --- 0.02223 0.02252 0.02305 0.02319 0.03492 Eigenvalues --- 0.03672 0.04742 0.05481 0.05654 0.05886 Eigenvalues --- 0.06153 0.06980 0.07622 0.07674 0.08410 Eigenvalues --- 0.08697 0.08990 0.09710 0.11133 0.11388 Eigenvalues --- 0.11609 0.11885 0.12605 0.15954 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16231 Eigenvalues --- 0.19369 0.21402 0.22170 0.23509 0.24553 Eigenvalues --- 0.24837 0.24981 0.26724 0.30385 0.30767 Eigenvalues --- 0.31612 0.32287 0.33083 0.33451 0.33741 Eigenvalues --- 0.33844 0.34061 0.34506 0.34646 0.34720 Eigenvalues --- 0.34827 0.34930 0.34957 0.35436 0.35558 Eigenvalues --- 0.35890 0.36488 0.37496 0.37740 0.39540 Eigenvalues --- 0.41794 0.41950 0.44746 0.46787 0.47171 Eigenvalues --- 0.48869 0.49742 0.51933 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.17674916D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.15913 -1.12265 -0.03649 Iteration 1 RMS(Cart)= 0.00131360 RMS(Int)= 0.00000196 Iteration 2 RMS(Cart)= 0.00000226 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84906 0.00002 -0.00005 0.00014 0.00009 2.84915 R2 2.72493 -0.00001 -0.00008 0.00002 -0.00006 2.72487 R3 2.76046 -0.00001 -0.00004 -0.00001 -0.00005 2.76040 R4 2.07767 0.00000 -0.00001 0.00001 -0.00000 2.07767 R5 2.66126 0.00004 0.00002 0.00011 0.00012 2.66138 R6 2.62603 -0.00004 -0.00009 -0.00003 -0.00012 2.62591 R7 2.59409 -0.00003 -0.00014 0.00003 -0.00010 2.59399 R8 2.04589 -0.00000 0.00009 -0.00010 -0.00001 2.04588 R9 2.62319 0.00000 0.00062 -0.00051 0.00011 2.62330 R10 2.59959 0.00004 0.00040 -0.00008 0.00032 2.59991 R11 2.59599 -0.00004 -0.00010 -0.00001 -0.00011 2.59588 R12 2.59870 0.00005 0.00030 0.00000 0.00030 2.59900 R13 2.65306 0.00003 -0.00004 0.00014 0.00010 2.65316 R14 2.04477 -0.00000 -0.00005 0.00001 -0.00004 2.04473 R15 2.04222 -0.00001 -0.00007 0.00006 -0.00001 2.04220 R16 2.70723 -0.00010 -0.00127 0.00051 -0.00075 2.70647 R17 2.70659 0.00002 -0.00051 0.00035 -0.00016 2.70644 R18 2.05828 0.00003 0.00118 -0.00093 0.00025 2.05853 R19 2.07101 0.00008 0.00128 -0.00080 0.00048 2.07149 R20 2.70539 0.00002 0.00004 0.00004 0.00007 2.70546 R21 2.92955 -0.00001 0.00002 -0.00003 -0.00001 2.92954 R22 2.06500 0.00001 -0.00001 0.00003 0.00002 2.06502 R23 2.06676 -0.00002 0.00000 -0.00004 -0.00003 2.06673 R24 2.77645 0.00001 -0.00004 0.00009 0.00005 2.77649 R25 2.05787 0.00000 -0.00000 0.00000 0.00000 2.05787 R26 2.06486 -0.00000 -0.00003 0.00002 -0.00001 2.06485 R27 2.77575 0.00000 0.00004 -0.00002 0.00002 2.77577 R28 2.06129 -0.00000 -0.00001 -0.00000 -0.00001 2.06129 R29 2.05742 -0.00000 0.00001 -0.00000 0.00000 2.05742 R30 2.07594 -0.00000 0.00000 -0.00001 -0.00001 2.07593 A1 1.94299 0.00001 -0.00027 0.00033 0.00006 1.94305 A2 2.02364 -0.00000 -0.00009 0.00008 -0.00000 2.02364 A3 1.89929 -0.00000 -0.00020 0.00010 -0.00010 1.89919 A4 1.85799 -0.00000 0.00015 -0.00017 -0.00002 1.85797 A5 1.87769 0.00000 0.00013 -0.00009 0.00004 1.87773 A6 1.85541 -0.00000 0.00031 -0.00029 0.00002 1.85543 A7 2.05698 0.00000 -0.00019 0.00014 -0.00004 2.05694 A8 2.12388 0.00000 -0.00003 0.00004 0.00001 2.12389 A9 2.10222 -0.00000 0.00021 -0.00018 0.00003 2.10225 A10 2.04653 -0.00001 -0.00053 0.00037 -0.00016 2.04637 A11 2.11752 0.00000 0.00042 -0.00029 0.00013 2.11765 A12 2.11909 0.00001 0.00009 -0.00007 0.00002 2.11911 A13 2.13044 0.00001 0.00025 -0.00015 0.00010 2.13054 A14 2.23961 -0.00001 -0.00026 0.00028 0.00001 2.23963 A15 1.91281 0.00000 0.00004 -0.00015 -0.00011 1.91269 A16 2.12311 0.00000 0.00019 -0.00013 0.00006 2.12317 A17 1.91356 0.00001 0.00009 -0.00020 -0.00011 1.91345 A18 2.24622 -0.00001 -0.00027 0.00032 0.00005 2.24627 A19 2.04286 -0.00000 -0.00062 0.00044 -0.00017 2.04268 A20 2.11950 0.00001 0.00045 -0.00026 0.00019 2.11969 A21 2.12083 -0.00001 0.00017 -0.00019 -0.00002 2.12081 A22 2.12118 0.00000 0.00048 -0.00035 0.00013 2.12131 A23 2.07371 -0.00001 -0.00020 0.00008 -0.00011 2.07360 A24 2.08824 0.00001 -0.00028 0.00027 -0.00002 2.08822 A25 1.83939 -0.00004 -0.00121 0.00070 -0.00051 1.83887 A26 1.87779 0.00008 0.00162 -0.00131 0.00032 1.87811 A27 1.90936 0.00000 -0.00054 0.00093 0.00040 1.90976 A28 1.90844 -0.00001 0.00035 -0.00031 0.00004 1.90848 A29 1.90946 -0.00001 -0.00078 0.00098 0.00020 1.90966 A30 1.90893 -0.00003 0.00018 -0.00041 -0.00023 1.90870 A31 1.94849 -0.00004 -0.00074 0.00006 -0.00069 1.94780 A32 1.83950 -0.00006 -0.00143 0.00075 -0.00068 1.83882 A33 1.86882 0.00001 -0.00018 0.00017 -0.00001 1.86882 A34 1.82750 -0.00001 0.00004 -0.00007 -0.00003 1.82746 A35 1.89028 -0.00000 -0.00014 0.00008 -0.00006 1.89022 A36 1.92042 0.00001 -0.00005 0.00007 0.00002 1.92044 A37 1.97134 0.00001 0.00024 -0.00015 0.00010 1.97144 A38 1.95544 0.00000 -0.00013 0.00008 -0.00004 1.95540 A39 1.89684 -0.00000 0.00002 -0.00001 0.00001 1.89686 A40 1.82363 0.00000 0.00005 0.00000 0.00005 1.82368 A41 1.97928 0.00000 0.00004 -0.00002 0.00002 1.97930 A42 1.92567 -0.00000 0.00002 -0.00007 -0.00006 1.92561 A43 1.94015 0.00000 -0.00012 0.00010 -0.00002 1.94013 A44 1.90407 0.00000 -0.00001 0.00002 0.00001 1.90408 A45 1.88983 0.00000 0.00002 -0.00002 -0.00001 1.88983 A46 1.76001 0.00000 -0.00013 0.00015 0.00002 1.76002 A47 2.00093 -0.00000 0.00002 -0.00003 -0.00001 2.00092 A48 1.95813 -0.00000 -0.00004 0.00003 -0.00001 1.95812 A49 1.88933 -0.00000 0.00005 -0.00008 -0.00002 1.88930 A50 1.91343 0.00000 0.00000 0.00002 0.00002 1.91345 A51 1.98973 -0.00000 -0.00002 0.00001 -0.00001 1.98972 A52 1.88485 -0.00000 -0.00003 0.00002 -0.00001 1.88484 A53 1.89580 0.00000 -0.00001 0.00001 -0.00000 1.89580 A54 1.88809 0.00000 0.00001 0.00001 0.00003 1.88812 D1 -2.98083 0.00000 0.00029 -0.00013 0.00016 -2.98067 D2 0.14543 0.00000 0.00013 -0.00002 0.00011 0.14555 D3 1.17518 -0.00000 0.00037 -0.00023 0.00014 1.17533 D4 -1.98174 -0.00000 0.00021 -0.00012 0.00009 -1.98165 D5 -0.91430 0.00000 0.00017 0.00002 0.00019 -0.91411 D6 2.21197 0.00000 0.00001 0.00013 0.00014 2.21211 D7 -2.74732 -0.00000 -0.00010 -0.00023 -0.00032 -2.74765 D8 -0.52671 -0.00000 -0.00028 -0.00002 -0.00030 -0.52701 D9 1.45640 -0.00000 0.00021 -0.00048 -0.00027 1.45613 D10 2.88493 0.00000 -0.00013 0.00025 0.00012 2.88505 D11 0.77781 0.00000 -0.00001 0.00014 0.00012 0.77793 D12 0.71321 -0.00000 0.00016 -0.00010 0.00005 0.71327 D13 -1.39391 -0.00000 0.00028 -0.00022 0.00006 -1.39385 D14 -1.28510 -0.00000 -0.00021 0.00021 0.00000 -1.28509 D15 2.89097 -0.00000 -0.00009 0.00009 0.00001 2.89098 D16 3.13537 0.00000 0.00046 -0.00044 0.00002 3.13540 D17 -0.01657 0.00000 -0.00026 0.00024 -0.00003 -0.01659 D18 0.00891 0.00000 0.00062 -0.00055 0.00007 0.00898 D19 3.14015 0.00000 -0.00010 0.00013 0.00002 3.14018 D20 -3.13369 0.00000 0.00013 -0.00013 0.00000 -3.13368 D21 -0.00324 -0.00000 0.00020 -0.00023 -0.00004 -0.00328 D22 -0.00781 -0.00000 -0.00004 -0.00001 -0.00005 -0.00786 D23 3.12263 -0.00000 0.00003 -0.00012 -0.00009 3.12254 D24 -0.00524 -0.00000 -0.00071 0.00066 -0.00006 -0.00530 D25 3.10611 0.00000 0.00038 -0.00032 0.00005 3.10616 D26 -3.13648 -0.00000 0.00001 -0.00002 -0.00001 -3.13648 D27 -0.02513 -0.00000 0.00110 -0.00100 0.00010 -0.02503 D28 0.00022 -0.00000 0.00021 -0.00020 0.00001 0.00023 D29 3.11770 0.00000 0.00094 -0.00082 0.00013 3.11783 D30 -3.11619 -0.00000 -0.00070 0.00062 -0.00008 -3.11627 D31 0.00130 0.00000 0.00004 -0.00000 0.00003 0.00133 D32 3.00403 -0.00001 -0.00259 0.00040 -0.00218 3.00184 D33 -0.16477 -0.00000 -0.00160 -0.00048 -0.00208 -0.16685 D34 0.00122 0.00000 0.00040 -0.00038 0.00002 0.00124 D35 -3.13852 0.00000 -0.00007 0.00009 0.00003 -3.13849 D36 -3.11128 -0.00000 -0.00050 0.00038 -0.00012 -3.11140 D37 0.03217 -0.00000 -0.00096 0.00085 -0.00011 0.03206 D38 0.16271 0.00001 0.00160 0.00048 0.00207 0.16479 D39 -3.00517 0.00001 0.00241 -0.00021 0.00220 -3.00297 D40 0.00259 -0.00000 -0.00048 0.00048 0.00000 0.00259 D41 -3.12777 0.00000 -0.00054 0.00059 0.00004 -3.12773 D42 -3.14086 -0.00000 -0.00001 0.00000 -0.00001 -3.14086 D43 0.01197 0.00000 -0.00008 0.00011 0.00003 0.01201 D44 -0.26259 -0.00002 -0.00289 -0.00056 -0.00345 -0.26604 D45 -2.33532 -0.00007 -0.00260 -0.00150 -0.00409 -2.33942 D46 1.80901 -0.00001 -0.00156 -0.00197 -0.00352 1.80548 D47 0.26336 0.00002 0.00290 0.00056 0.00346 0.26682 D48 2.33604 0.00007 0.00276 0.00147 0.00423 2.34027 D49 -1.80792 0.00000 0.00145 0.00191 0.00336 -1.80456 D50 0.11811 0.00000 0.00025 0.00014 0.00039 0.11851 D51 2.22579 0.00000 0.00048 -0.00003 0.00046 2.22625 D52 -1.98628 0.00000 0.00040 0.00005 0.00045 -1.98582 D53 0.32067 -0.00000 -0.00018 -0.00019 -0.00037 0.32031 D54 2.43612 -0.00000 -0.00027 -0.00008 -0.00034 2.43578 D55 -1.72370 -0.00000 -0.00020 -0.00018 -0.00038 -1.72408 D56 -1.73237 0.00000 -0.00016 -0.00017 -0.00033 -1.73270 D57 0.38308 0.00000 -0.00025 -0.00006 -0.00031 0.38277 D58 2.50644 0.00000 -0.00018 -0.00016 -0.00034 2.50610 D59 2.40164 -0.00000 -0.00028 -0.00011 -0.00038 2.40125 D60 -1.76610 -0.00000 -0.00037 0.00001 -0.00036 -1.76646 D61 0.35727 -0.00000 -0.00030 -0.00009 -0.00039 0.35687 D62 -0.61627 0.00000 0.00008 0.00010 0.00018 -0.61609 D63 1.52099 0.00000 0.00001 0.00017 0.00017 1.52117 D64 -2.75745 -0.00000 0.00007 0.00007 0.00014 -2.75731 D65 -0.62018 -0.00000 -0.00001 0.00013 0.00013 -0.62005 D66 1.44293 -0.00000 0.00012 0.00002 0.00015 1.44308 D67 -2.70299 -0.00000 0.00005 0.00009 0.00014 -2.70285 D68 3.10265 0.00000 -0.00026 0.00011 -0.00015 3.10249 D69 -1.12838 -0.00000 -0.00027 0.00010 -0.00017 -1.12855 D70 0.99097 0.00000 -0.00026 0.00014 -0.00013 0.99084 D71 1.10869 -0.00000 -0.00008 -0.00008 -0.00016 1.10853 D72 -3.12234 -0.00000 -0.00009 -0.00009 -0.00018 -3.12251 D73 -1.00299 -0.00000 -0.00008 -0.00005 -0.00013 -1.00312 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.008381 0.001800 NO RMS Displacement 0.001314 0.001200 NO Predicted change in Energy=-5.876876D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003166 -0.005653 0.006190 2 6 0 0.003400 -0.013889 1.513875 3 6 0 1.248671 -0.013077 2.171697 4 6 0 1.234366 -0.013067 3.544304 5 6 0 0.050424 -0.007586 4.269097 6 6 0 -1.174860 -0.002125 3.648087 7 6 0 -1.178792 -0.003877 2.244100 8 1 0 -2.119336 0.013269 1.712154 9 1 0 -2.095696 0.005001 4.216230 10 8 0 0.332314 -0.039730 5.614848 11 6 0 1.747146 0.160807 5.710977 12 8 0 2.304156 -0.050603 4.408596 13 1 0 2.169103 -0.563037 6.407137 14 1 0 1.947210 1.190592 6.028994 15 1 0 2.178379 -0.022102 1.617030 16 8 0 -1.323494 0.207737 -0.516903 17 6 0 -1.338822 -0.314466 -1.849848 18 6 0 0.035053 -1.013483 -2.014489 19 7 0 0.513371 -1.212474 -0.639594 20 6 0 0.025726 -2.470600 -0.059148 21 1 0 0.436347 -3.296928 -0.640859 22 1 0 0.387805 -2.566380 0.963143 23 1 0 -1.068952 -2.561497 -0.045000 24 1 0 -0.022312 -1.959112 -2.551493 25 1 0 0.732307 -0.360135 -2.544495 26 1 0 -2.181456 -1.004584 -1.938356 27 1 0 -1.474547 0.498196 -2.569060 28 1 0 0.635538 0.822768 -0.343985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507707 0.000000 3 C 2.498150 1.408342 0.000000 4 C 3.746219 2.374430 1.372681 0.000000 5 C 4.263169 2.755631 2.415557 1.388191 0.000000 6 C 3.827685 2.437888 2.837842 2.411485 1.373683 7 C 2.530862 1.389571 2.428559 2.741158 2.368882 8 H 2.723175 2.132149 3.399315 3.821621 3.353544 9 H 4.704229 3.421884 3.919851 3.397224 2.146808 10 O 5.618411 4.114223 3.563104 2.258664 1.375333 11 C 5.967728 4.548278 3.578439 2.233305 2.232989 12 O 4.967670 3.697868 2.473697 1.375812 2.258454 13 H 6.780419 5.379205 4.369051 3.061375 3.060807 14 H 6.440845 5.061173 4.100674 2.851426 2.851432 15 H 2.706774 2.177439 1.082633 2.146072 3.400274 16 O 1.441938 2.435944 3.727379 4.804664 4.983955 17 C 2.311099 3.634081 4.791532 5.984063 6.282172 18 C 2.258292 3.667362 4.471893 5.774024 6.363609 19 N 1.460741 2.516765 3.143656 4.411736 5.075562 20 C 2.465916 2.917247 3.537185 4.526052 4.980036 21 H 3.382131 3.950780 4.399319 5.379234 5.922531 22 H 2.760621 2.639372 2.953142 3.728064 4.194113 23 H 2.772074 3.173379 4.096286 4.968185 5.136818 24 H 3.218446 4.506858 5.264120 6.521124 7.094659 25 H 2.676435 4.137821 4.757052 6.119313 6.856698 26 H 3.090582 4.203924 5.444391 6.535328 6.671415 27 H 3.011546 4.372290 5.491091 6.706177 7.024368 28 H 1.099455 2.133363 2.720887 4.021941 4.723598 6 7 8 9 10 6 C 0.000000 7 C 1.403994 0.000000 8 H 2.154092 1.080687 0.000000 9 H 1.082024 2.174877 2.504202 0.000000 10 O 2.478131 3.694140 4.609167 2.802385 0.000000 11 C 3.580528 4.539546 5.564355 4.126255 1.432204 12 O 3.561498 4.100994 5.180942 4.404406 2.311563 13 H 4.371391 5.371400 6.384803 4.828173 2.067696 14 H 4.103488 5.052135 6.046321 4.586592 2.071980 15 H 3.920434 3.415281 4.298913 5.002429 4.403500 16 O 4.172922 2.772878 2.374842 4.799994 6.356202 17 C 5.509241 4.108830 3.661212 6.121457 7.654402 18 C 5.878053 4.541839 4.425322 6.663277 7.696969 19 N 4.764377 3.555252 3.736885 5.645220 6.366016 20 C 4.612849 3.583370 3.729398 5.376607 6.180401 21 H 5.643294 4.666459 4.798498 6.395725 7.053653 22 H 4.028182 3.265195 3.674420 4.833462 5.293902 23 H 4.494496 3.434161 3.289425 5.079291 6.352694 24 H 6.602496 5.306420 5.144558 7.345661 8.396362 25 H 6.489495 5.168159 5.137155 7.337461 8.175423 26 H 5.764245 4.415845 3.790265 6.237432 8.018783 27 H 6.244442 4.848304 4.356569 6.831488 8.398241 28 H 4.460340 3.267005 3.531619 5.378099 6.028561 11 12 13 14 15 11 C 0.000000 12 O 1.432184 0.000000 13 H 1.089328 2.067606 0.000000 14 H 1.096183 2.072117 1.807607 0.000000 15 H 4.120658 2.794543 4.820562 4.581430 0.000000 16 O 6.943884 6.122672 7.793244 7.383243 4.107262 17 C 8.180170 7.246312 8.974694 8.668297 4.947264 18 C 7.999565 6.879824 8.699474 8.556396 4.331813 19 N 6.613461 5.480974 7.267712 7.231922 3.046570 20 C 6.571297 5.568515 7.074299 7.359477 3.665873 21 H 7.349826 6.286837 7.755697 8.179699 4.342490 22 H 5.641568 4.676823 6.068235 6.496879 3.179162 23 H 6.962228 6.125108 7.490588 7.750407 4.444775 24 H 8.711685 7.582723 9.327827 9.350102 5.096236 25 H 8.333913 7.135264 9.068477 8.796901 4.418561 26 H 8.677809 7.830364 9.421761 9.238147 5.710884 27 H 8.891128 7.954084 9.745486 9.279783 5.580136 28 H 6.191643 5.112151 7.060448 6.516951 2.634339 16 17 18 19 20 16 O 0.000000 17 C 1.431669 0.000000 18 C 2.362158 1.550247 0.000000 19 N 2.325107 2.387834 1.469258 0.000000 20 C 3.033714 3.117292 2.438572 1.468875 0.000000 21 H 3.923656 3.675318 2.694813 2.085876 1.090786 22 H 3.579777 3.995658 3.376716 2.101808 1.088740 23 H 2.820663 2.894729 2.737528 2.162672 1.098537 24 H 3.244666 2.220442 1.088980 2.121268 2.544741 25 H 2.942776 2.184994 1.092673 2.098348 3.336205 26 H 2.055809 1.092762 2.217834 2.998682 3.248427 27 H 2.078108 1.093666 2.207174 3.255925 4.167040 28 H 2.060575 2.731121 2.554013 2.060224 3.361440 21 22 23 24 25 21 H 0.000000 22 H 1.763201 0.000000 23 H 1.778154 1.771586 0.000000 24 H 2.377108 3.590214 2.782235 0.000000 25 H 3.512289 4.158092 3.786556 1.768113 0.000000 26 H 3.713655 4.178398 2.691922 2.439049 3.045117 27 H 4.666095 5.033531 3.987118 2.854410 2.368024 28 H 4.135179 3.640918 3.801043 3.611746 2.500174 26 27 28 26 H 0.000000 27 H 1.776473 0.000000 28 H 3.717081 3.083628 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 -1.705657 -0.076389 -0.647753 2 6 0 -0.257802 0.204687 -0.334874 3 6 0 0.675886 -0.825507 -0.559274 4 6 0 1.991514 -0.553720 -0.277297 5 6 0 2.402217 0.682073 0.203550 6 6 0 1.509581 1.702707 0.423802 7 6 0 0.159150 1.441350 0.142329 8 1 0 -0.577414 2.218598 0.288081 9 1 0 1.833644 2.665632 0.796005 10 8 0 3.759427 0.663803 0.425329 11 6 0 4.221070 -0.564581 -0.148402 12 8 0 3.076022 -1.394795 -0.373704 13 1 0 4.895436 -1.059404 0.549463 14 1 0 4.712796 -0.356112 -1.105670 15 1 0 0.366668 -1.794733 -0.929513 16 8 0 -2.500930 1.124107 -0.573342 17 6 0 -3.855434 0.717877 -0.349799 18 6 0 -3.774581 -0.813441 -0.122215 19 7 0 -2.364128 -1.062428 0.205422 20 6 0 -2.092559 -0.909157 1.640815 21 1 0 -2.662684 -1.667395 2.179190 22 1 0 -1.035295 -1.083325 1.833723 23 1 0 -2.356073 0.078780 2.042465 24 1 0 -4.430965 -1.168136 0.671024 25 1 0 -4.027803 -1.347688 -1.041123 26 1 0 -4.236715 1.258469 0.519979 27 1 0 -4.470799 0.971833 -1.217520 28 1 0 -1.778356 -0.459834 -1.675608 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7604619 0.3201167 0.2965220 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 1010.5196048811 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= 1.14D-06 NBF= 483 NBsUse= 482 1.00D-06 EigRej= 4.82D-07 NBFU= 482 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385375/Gau-569458.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000097 0.000004 0.000009 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -707.580137354 A.U. after 8 cycles NFock= 8 Conv=0.68D-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 -0.000014549 0.000005808 -0.000003176 2 6 0.000010521 -0.000001726 -0.000013102 3 6 -0.000006543 -0.000014216 0.000021469 4 6 0.000013258 0.000050339 0.000022975 5 6 -0.000016771 0.000047157 -0.000011676 6 6 0.000049141 -0.000003461 0.000000284 7 6 -0.000031655 -0.000009360 -0.000018572 8 1 -0.000001996 0.000003096 -0.000001482 9 1 -0.000005560 0.000003580 0.000001465 10 8 -0.000009554 -0.000084342 -0.000027551 11 6 0.000064929 0.000041301 0.000141691 12 8 -0.000023692 -0.000079797 -0.000051262 13 1 -0.000020958 0.000058749 -0.000039259 14 1 -0.000012508 -0.000017700 -0.000028134 15 1 -0.000008132 0.000006197 -0.000005109 16 8 0.000000862 -0.000003725 0.000011435 17 6 0.000001141 0.000009355 -0.000002210 18 6 0.000005242 -0.000005185 0.000000173 19 7 0.000002036 -0.000001571 0.000000290 20 6 -0.000000605 -0.000001578 -0.000000788 21 1 0.000000369 -0.000000484 0.000000120 22 1 0.000001119 0.000000835 -0.000000299 23 1 0.000000549 0.000000460 0.000000136 24 1 -0.000000382 0.000000399 0.000002029 25 1 0.000002245 -0.000000432 -0.000001652 26 1 -0.000002103 -0.000001756 0.000000706 27 1 0.000000632 -0.000002941 0.000005899 28 1 0.000002961 0.000000996 -0.000004402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141691 RMS 0.000027122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071951 RMS 0.000011595 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.75D-07 DEPred=-5.88D-07 R= 1.49D+00 Trust test= 1.49D+00 RLast= 1.03D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00382 0.00599 0.00666 0.00783 0.01200 Eigenvalues --- 0.01531 0.02056 0.02103 0.02138 0.02192 Eigenvalues --- 0.02229 0.02252 0.02305 0.02386 0.03492 Eigenvalues --- 0.03673 0.04742 0.05481 0.05655 0.05886 Eigenvalues --- 0.06153 0.06980 0.07622 0.07843 0.08413 Eigenvalues --- 0.08700 0.09001 0.10265 0.11134 0.11399 Eigenvalues --- 0.11614 0.11888 0.12607 0.15989 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.16017 0.16244 Eigenvalues --- 0.19378 0.21513 0.22582 0.23524 0.24552 Eigenvalues --- 0.24838 0.24998 0.26727 0.30552 0.31502 Eigenvalues --- 0.31651 0.32476 0.33421 0.33740 0.33842 Eigenvalues --- 0.34061 0.34505 0.34590 0.34719 0.34826 Eigenvalues --- 0.34929 0.34957 0.35399 0.35552 0.35890 Eigenvalues --- 0.36465 0.37221 0.37734 0.39524 0.41305 Eigenvalues --- 0.41863 0.44309 0.45463 0.46961 0.47737 Eigenvalues --- 0.48993 0.49816 0.51805 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-9.89939455D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.13791 -0.88531 -0.25967 0.00707 Iteration 1 RMS(Cart)= 0.00152701 RMS(Int)= 0.00000286 Iteration 2 RMS(Cart)= 0.00000329 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84915 -0.00001 0.00009 -0.00006 0.00002 2.84918 R2 2.72487 -0.00001 -0.00008 0.00000 -0.00008 2.72479 R3 2.76040 0.00000 -0.00007 0.00003 -0.00003 2.76037 R4 2.07767 0.00000 -0.00001 0.00001 0.00001 2.07768 R5 2.66138 0.00000 0.00014 -0.00005 0.00009 2.66147 R6 2.62591 0.00000 -0.00016 0.00007 -0.00008 2.62583 R7 2.59399 -0.00000 -0.00015 0.00007 -0.00008 2.59391 R8 2.04588 -0.00000 0.00001 -0.00002 -0.00001 2.04587 R9 2.62330 -0.00002 0.00027 -0.00018 0.00009 2.62339 R10 2.59991 -0.00002 0.00041 -0.00012 0.00029 2.60020 R11 2.59588 -0.00001 -0.00016 0.00006 -0.00010 2.59579 R12 2.59900 0.00001 0.00036 -0.00007 0.00029 2.59929 R13 2.65316 0.00001 0.00011 -0.00003 0.00008 2.65325 R14 2.04473 0.00001 -0.00005 0.00003 -0.00002 2.04471 R15 2.04220 0.00000 -0.00004 0.00004 0.00000 2.04221 R16 2.70647 0.00003 -0.00109 0.00044 -0.00065 2.70582 R17 2.70644 0.00004 -0.00026 0.00015 -0.00011 2.70632 R18 2.05853 -0.00007 0.00055 -0.00050 0.00005 2.05858 R19 2.07149 -0.00003 0.00083 -0.00049 0.00035 2.07183 R20 2.70546 -0.00000 0.00009 -0.00004 0.00005 2.70551 R21 2.92954 0.00001 -0.00000 0.00003 0.00003 2.92957 R22 2.06502 0.00000 0.00004 -0.00004 -0.00000 2.06502 R23 2.06673 -0.00001 -0.00005 0.00003 -0.00002 2.06671 R24 2.77649 -0.00000 0.00004 -0.00003 0.00001 2.77650 R25 2.05787 -0.00000 0.00000 -0.00000 -0.00000 2.05787 R26 2.06485 0.00000 -0.00002 0.00001 -0.00001 2.06485 R27 2.77577 -0.00000 0.00003 -0.00001 0.00002 2.77579 R28 2.06129 0.00000 -0.00001 0.00000 -0.00000 2.06128 R29 2.05742 -0.00000 0.00000 -0.00000 0.00000 2.05742 R30 2.07593 -0.00000 -0.00001 0.00000 -0.00000 2.07593 A1 1.94305 -0.00001 0.00000 -0.00005 -0.00004 1.94301 A2 2.02364 -0.00000 -0.00002 -0.00002 -0.00004 2.02359 A3 1.89919 0.00000 -0.00015 0.00009 -0.00006 1.89913 A4 1.85797 0.00001 0.00001 0.00002 0.00003 1.85800 A5 1.87773 0.00000 0.00008 -0.00001 0.00007 1.87780 A6 1.85543 -0.00000 0.00009 -0.00004 0.00006 1.85548 A7 2.05694 0.00001 -0.00009 0.00004 -0.00004 2.05689 A8 2.12389 -0.00000 -0.00000 -0.00001 -0.00001 2.12388 A9 2.10225 -0.00000 0.00009 -0.00003 0.00005 2.10231 A10 2.04637 0.00002 -0.00029 0.00016 -0.00013 2.04624 A11 2.11765 -0.00002 0.00023 -0.00014 0.00008 2.11773 A12 2.11911 0.00000 0.00006 -0.00001 0.00005 2.11916 A13 2.13054 -0.00001 0.00017 -0.00011 0.00006 2.13061 A14 2.23963 0.00000 -0.00008 0.00017 0.00009 2.23972 A15 1.91269 0.00001 -0.00008 -0.00007 -0.00016 1.91254 A16 2.12317 -0.00000 0.00011 -0.00003 0.00008 2.12325 A17 1.91345 -0.00000 -0.00006 -0.00015 -0.00021 1.91324 A18 2.24627 0.00000 -0.00004 0.00017 0.00013 2.24640 A19 2.04268 0.00002 -0.00032 0.00017 -0.00014 2.04254 A20 2.11969 -0.00001 0.00031 -0.00014 0.00017 2.11986 A21 2.12081 -0.00001 0.00001 -0.00004 -0.00003 2.12078 A22 2.12131 -0.00002 0.00024 -0.00016 0.00008 2.12139 A23 2.07360 0.00001 -0.00017 0.00011 -0.00006 2.07353 A24 2.08822 0.00001 -0.00007 0.00005 -0.00002 2.08820 A25 1.83887 0.00002 -0.00093 0.00043 -0.00051 1.83837 A26 1.87811 -0.00004 0.00080 -0.00080 -0.00000 1.87811 A27 1.90976 0.00001 0.00031 -0.00008 0.00023 1.90999 A28 1.90848 0.00002 0.00010 0.00011 0.00021 1.90870 A29 1.90966 0.00001 0.00005 -0.00004 0.00001 1.90967 A30 1.90870 0.00001 -0.00024 0.00018 -0.00006 1.90864 A31 1.94780 0.00000 -0.00096 0.00058 -0.00038 1.94742 A32 1.83882 0.00001 -0.00116 0.00049 -0.00068 1.83814 A33 1.86882 -0.00001 -0.00005 -0.00003 -0.00008 1.86873 A34 1.82746 0.00000 -0.00003 0.00004 0.00001 1.82748 A35 1.89022 -0.00000 -0.00010 0.00002 -0.00007 1.89015 A36 1.92044 -0.00000 0.00002 -0.00004 -0.00002 1.92042 A37 1.97144 -0.00000 0.00016 -0.00005 0.00010 1.97154 A38 1.95540 0.00000 -0.00007 0.00003 -0.00004 1.95536 A39 1.89686 0.00000 0.00002 -0.00000 0.00002 1.89687 A40 1.82368 -0.00000 0.00007 -0.00003 0.00003 1.82371 A41 1.97930 0.00000 0.00003 -0.00001 0.00002 1.97932 A42 1.92561 0.00000 -0.00006 0.00005 -0.00001 1.92561 A43 1.94013 0.00000 -0.00005 0.00000 -0.00004 1.94009 A44 1.90408 0.00000 0.00001 -0.00001 0.00000 1.90408 A45 1.88983 -0.00000 -0.00000 0.00000 -0.00000 1.88983 A46 1.76002 -0.00000 -0.00002 -0.00000 -0.00002 1.76001 A47 2.00092 -0.00000 -0.00001 -0.00001 -0.00001 2.00090 A48 1.95812 0.00000 -0.00002 0.00001 -0.00001 1.95811 A49 1.88930 0.00000 -0.00002 0.00002 0.00000 1.88931 A50 1.91345 -0.00000 0.00003 -0.00003 -0.00000 1.91345 A51 1.98972 -0.00000 -0.00002 0.00000 -0.00001 1.98971 A52 1.88484 0.00000 -0.00002 0.00001 -0.00001 1.88483 A53 1.89580 0.00000 -0.00000 0.00001 0.00000 1.89580 A54 1.88812 0.00000 0.00003 -0.00001 0.00002 1.88814 D1 -2.98067 -0.00000 0.00024 -0.00018 0.00006 -2.98061 D2 0.14555 -0.00000 0.00015 -0.00012 0.00003 0.14558 D3 1.17533 -0.00000 0.00024 -0.00016 0.00008 1.17541 D4 -1.98165 -0.00000 0.00015 -0.00009 0.00006 -1.98159 D5 -0.91411 0.00000 0.00025 -0.00017 0.00008 -0.91402 D6 2.21211 0.00000 0.00016 -0.00010 0.00006 2.21216 D7 -2.74765 0.00000 -0.00039 0.00009 -0.00030 -2.74795 D8 -0.52701 -0.00000 -0.00041 0.00004 -0.00036 -0.52737 D9 1.45613 -0.00000 -0.00026 0.00001 -0.00025 1.45588 D10 2.88505 -0.00000 0.00010 -0.00006 0.00004 2.88509 D11 0.77793 -0.00000 0.00013 -0.00006 0.00007 0.77800 D12 0.71327 0.00000 0.00010 0.00001 0.00010 0.71337 D13 -1.39385 0.00000 0.00013 -0.00000 0.00013 -1.39372 D14 -1.28509 0.00000 -0.00004 0.00002 -0.00002 -1.28511 D15 2.89098 -0.00000 -0.00001 0.00002 0.00001 2.89099 D16 3.13540 -0.00000 0.00012 -0.00013 -0.00001 3.13539 D17 -0.01659 0.00000 -0.00007 -0.00002 -0.00009 -0.01668 D18 0.00898 -0.00000 0.00021 -0.00019 0.00002 0.00900 D19 3.14018 0.00000 0.00002 -0.00008 -0.00006 3.14012 D20 -3.13368 0.00000 0.00002 0.00002 0.00005 -3.13363 D21 -0.00328 -0.00000 -0.00001 -0.00000 -0.00002 -0.00330 D22 -0.00786 0.00000 -0.00007 0.00009 0.00002 -0.00784 D23 3.12254 -0.00000 -0.00011 0.00006 -0.00005 3.12250 D24 -0.00530 0.00000 -0.00020 0.00017 -0.00003 -0.00533 D25 3.10616 -0.00001 0.00011 -0.00038 -0.00027 3.10589 D26 -3.13648 0.00000 -0.00001 0.00006 0.00005 -3.13644 D27 -0.02503 -0.00001 0.00029 -0.00048 -0.00019 -0.02522 D28 0.00023 -0.00000 0.00004 -0.00004 0.00000 0.00023 D29 3.11783 -0.00001 0.00030 -0.00053 -0.00022 3.11761 D30 -3.11627 0.00001 -0.00021 0.00041 0.00020 -3.11607 D31 0.00133 -0.00000 0.00005 -0.00008 -0.00003 0.00130 D32 3.00184 -0.00001 -0.00296 0.00028 -0.00268 2.99917 D33 -0.16685 -0.00002 -0.00268 -0.00021 -0.00289 -0.16974 D34 0.00124 -0.00000 0.00011 -0.00007 0.00003 0.00127 D35 -3.13849 -0.00000 0.00003 -0.00009 -0.00006 -3.13856 D36 -3.11140 0.00001 -0.00021 0.00053 0.00031 -3.11108 D37 0.03206 0.00001 -0.00029 0.00051 0.00022 0.03227 D38 0.16479 0.00002 0.00267 0.00031 0.00298 0.16777 D39 -3.00297 0.00001 0.00296 -0.00023 0.00273 -3.00025 D40 0.00259 0.00000 -0.00009 0.00005 -0.00004 0.00254 D41 -3.12773 0.00000 -0.00005 0.00007 0.00002 -3.12770 D42 -3.14086 0.00000 -0.00001 0.00006 0.00005 -3.14081 D43 0.01201 0.00000 0.00003 0.00009 0.00012 0.01213 D44 -0.26604 -0.00003 -0.00451 -0.00031 -0.00482 -0.27086 D45 -2.33942 -0.00001 -0.00520 0.00024 -0.00496 -2.34438 D46 1.80548 -0.00003 -0.00428 -0.00050 -0.00477 1.80071 D47 0.26682 0.00003 0.00452 0.00027 0.00479 0.27161 D48 2.34027 0.00001 0.00538 -0.00031 0.00507 2.34533 D49 -1.80456 0.00003 0.00407 0.00049 0.00457 -1.79999 D50 0.11851 0.00000 0.00050 -0.00006 0.00044 0.11895 D51 2.22625 0.00000 0.00062 -0.00009 0.00053 2.22678 D52 -1.98582 -0.00000 0.00059 -0.00009 0.00050 -1.98533 D53 0.32031 -0.00000 -0.00045 0.00006 -0.00040 0.31991 D54 2.43578 -0.00000 -0.00045 0.00003 -0.00042 2.43536 D55 -1.72408 0.00000 -0.00047 0.00006 -0.00041 -1.72449 D56 -1.73270 -0.00000 -0.00040 0.00003 -0.00037 -1.73307 D57 0.38277 -0.00000 -0.00039 0.00000 -0.00039 0.38238 D58 2.50610 0.00000 -0.00042 0.00003 -0.00039 2.50571 D59 2.40125 -0.00000 -0.00049 0.00005 -0.00044 2.40082 D60 -1.76646 -0.00000 -0.00048 0.00003 -0.00046 -1.76691 D61 0.35687 -0.00000 -0.00051 0.00006 -0.00045 0.35642 D62 -0.61609 0.00000 0.00022 -0.00002 0.00020 -0.61589 D63 1.52117 0.00000 0.00020 -0.00002 0.00018 1.52134 D64 -2.75731 0.00000 0.00017 0.00002 0.00019 -2.75712 D65 -0.62005 0.00000 0.00014 0.00002 0.00016 -0.61989 D66 1.44308 0.00000 0.00019 0.00002 0.00021 1.44329 D67 -2.70285 0.00000 0.00017 0.00002 0.00018 -2.70266 D68 3.10249 -0.00000 -0.00023 0.00006 -0.00016 3.10233 D69 -1.12855 -0.00000 -0.00025 0.00007 -0.00018 -1.12873 D70 0.99084 -0.00000 -0.00020 0.00004 -0.00016 0.99068 D71 1.10853 0.00000 -0.00019 0.00006 -0.00013 1.10840 D72 -3.12251 0.00000 -0.00021 0.00007 -0.00015 -3.12266 D73 -1.00312 0.00000 -0.00016 0.00004 -0.00013 -1.00325 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.009712 0.001800 NO RMS Displacement 0.001527 0.001200 NO Predicted change in Energy=-4.666958D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003356 -0.005888 0.006451 2 6 0 0.003603 -0.014565 1.514146 3 6 0 1.248951 -0.014166 2.171923 4 6 0 1.234540 -0.014542 3.544484 5 6 0 0.050549 -0.009015 4.269288 6 6 0 -1.174728 -0.003123 3.648382 7 6 0 -1.178550 -0.004523 2.244350 8 1 0 -2.119059 0.012990 1.712350 9 1 0 -2.095614 0.003977 4.216423 10 8 0 0.332724 -0.041899 5.615119 11 6 0 1.746746 0.162192 5.710541 12 8 0 2.304286 -0.052809 4.409040 13 1 0 2.170540 -0.557897 6.409513 14 1 0 1.944691 1.193734 6.024800 15 1 0 2.178670 -0.023275 1.617283 16 8 0 -1.323240 0.207967 -0.516491 17 6 0 -1.338536 -0.313505 -1.849751 18 6 0 0.035027 -1.013150 -2.014486 19 7 0 0.513242 -1.212665 -0.639627 20 6 0 0.025180 -2.470807 -0.059545 21 1 0 0.435453 -3.297099 -0.641549 22 1 0 0.387318 -2.567054 0.962683 23 1 0 -1.069529 -2.561296 -0.045349 24 1 0 -0.022754 -1.958653 -2.551661 25 1 0 0.732597 -0.360029 -2.544350 26 1 0 -2.181577 -1.003057 -1.938778 27 1 0 -1.473626 0.499636 -2.568527 28 1 0 0.635957 0.822488 -0.343432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507720 0.000000 3 C 2.498168 1.408390 0.000000 4 C 3.746141 2.374338 1.372637 0.000000 5 C 4.263100 2.755548 2.415603 1.388239 0.000000 6 C 3.827734 2.437941 2.838005 2.411534 1.373631 7 C 2.530829 1.389527 2.428600 2.741068 2.368772 8 H 2.723067 2.132074 3.399328 3.821531 3.353448 9 H 4.704215 3.421894 3.920003 3.397319 2.146853 10 O 5.618446 4.114249 3.563122 2.258661 1.375487 11 C 5.966934 4.547474 3.577810 2.232799 2.232399 12 O 4.967824 3.697975 2.473847 1.375964 2.258491 13 H 6.782375 5.381027 4.370600 3.062633 3.062058 14 H 6.436490 5.057055 4.097284 2.848896 2.848894 15 H 2.706857 2.177528 1.082629 2.146057 3.400329 16 O 1.441894 2.435882 3.727342 4.804505 4.983780 17 C 2.311014 3.634075 4.791508 5.983968 6.282110 18 C 2.258266 3.667342 4.471867 5.773924 6.363517 19 N 1.460723 2.516727 3.143640 4.411638 5.075461 20 C 2.465899 2.917207 3.537251 4.526016 4.979946 21 H 3.382112 3.950765 4.399437 5.379275 5.922497 22 H 2.760684 2.639422 2.953287 3.728109 4.194117 23 H 2.771980 3.173244 4.096280 4.968058 5.136615 24 H 3.218371 4.506769 5.264077 6.520993 7.094492 25 H 2.676526 4.137894 4.757044 6.119249 6.856680 26 H 3.090662 4.204142 5.444656 6.535532 6.671626 27 H 3.011235 4.372050 5.490744 6.705777 7.024069 28 H 1.099459 2.133336 2.720801 4.021792 4.723482 6 7 8 9 10 6 C 0.000000 7 C 1.404038 0.000000 8 H 2.154122 1.080688 0.000000 9 H 1.082013 2.174891 2.504199 0.000000 10 O 2.478300 3.694243 4.609323 2.802727 0.000000 11 C 3.579782 4.538682 5.563474 4.125670 1.431858 12 O 3.561546 4.101020 5.180970 4.404480 2.311234 13 H 4.372921 5.373194 6.386698 4.829640 2.067580 14 H 4.100073 5.047995 6.041973 4.583646 2.071971 15 H 3.920592 3.415332 4.298933 5.002577 4.403471 16 O 4.172863 2.772784 2.374674 4.799859 6.356201 17 C 5.509322 4.108859 3.661199 6.121472 7.654486 18 C 5.878072 4.541782 4.425196 6.663213 7.696936 19 N 4.764373 3.555150 3.736715 5.645137 6.365935 20 C 4.612804 3.583219 3.729159 5.376451 6.180290 21 H 5.643267 4.666313 4.798235 6.395568 7.053565 22 H 4.028238 3.265146 3.674309 4.833422 5.293821 23 H 4.494326 3.433904 3.289068 5.078994 6.352525 24 H 6.602399 5.306243 5.144285 7.345450 8.396226 25 H 6.489622 5.168222 5.137176 7.337529 8.175453 26 H 5.764543 4.416072 3.790382 6.237628 8.019157 27 H 6.244362 4.848198 4.356525 6.831404 8.398108 28 H 4.460357 3.266955 3.531521 5.378077 6.028552 11 12 13 14 15 11 C 0.000000 12 O 1.432125 0.000000 13 H 1.089354 2.067582 0.000000 14 H 1.096367 2.072163 1.807547 0.000000 15 H 4.120160 2.794738 4.821966 4.578434 0.000000 16 O 6.942826 6.122729 7.795036 7.378319 4.107291 17 C 8.179441 7.246418 8.977125 8.663711 4.947251 18 C 7.999215 6.879933 8.702380 8.552617 4.331835 19 N 6.613349 5.481071 7.270882 7.228719 3.046627 20 C 6.571938 5.568599 7.078877 7.357488 3.666017 21 H 7.350866 6.287003 7.760878 8.178361 4.342701 22 H 5.642604 4.676919 6.073265 6.495688 3.179348 23 H 6.962691 6.125089 7.495125 7.748063 4.444850 24 H 8.711665 7.582791 9.331415 9.346875 5.096278 25 H 8.333333 7.135420 9.070749 8.792819 4.418565 26 H 8.677650 7.830755 9.425128 9.234205 5.711155 27 H 8.889748 7.953883 9.746975 9.274261 5.579758 28 H 6.190349 5.112284 7.061350 6.511910 2.634327 16 17 18 19 20 16 O 0.000000 17 C 1.431694 0.000000 18 C 2.362203 1.550264 0.000000 19 N 2.325086 2.387880 1.469263 0.000000 20 C 3.033623 3.117453 2.438577 1.468884 0.000000 21 H 3.923535 3.675407 2.694757 2.085885 1.090784 22 H 3.579763 3.995853 3.376724 2.101814 1.088741 23 H 2.820490 2.894960 2.737572 2.162668 1.098535 24 H 3.244599 2.220467 1.088978 2.121242 2.544650 25 H 2.943008 2.185000 1.092670 2.098351 3.336177 26 H 2.055778 1.092761 2.217920 2.998963 3.248936 27 H 2.078108 1.093657 2.207151 3.255806 4.167126 28 H 2.060592 2.730952 2.554037 2.060252 3.361463 21 22 23 24 25 21 H 0.000000 22 H 1.763192 0.000000 23 H 1.778153 1.771599 0.000000 24 H 2.376955 3.590115 2.782178 0.000000 25 H 3.512168 4.158060 3.786587 1.768109 0.000000 26 H 3.714064 4.178969 2.692551 2.439121 3.045097 27 H 4.666156 5.033601 3.987357 2.854558 2.367917 28 H 4.135223 3.640982 3.800991 3.611776 2.500345 26 27 28 26 H 0.000000 27 H 1.776475 0.000000 28 H 3.717021 3.083119 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 -1.705554 -0.076531 -0.647696 2 6 0 -0.257710 0.204488 -0.334652 3 6 0 0.675915 -0.825891 -0.558761 4 6 0 1.991452 -0.554052 -0.276628 5 6 0 2.402173 0.681861 0.204034 6 6 0 1.509679 1.702620 0.423960 7 6 0 0.159248 1.441178 0.142347 8 1 0 -0.577325 2.218477 0.287788 9 1 0 1.833639 2.665609 0.796056 10 8 0 3.759466 0.663185 0.426231 11 6 0 4.220678 -0.563450 -0.150716 12 8 0 3.076132 -1.395228 -0.372388 13 1 0 4.898827 -1.058141 0.543609 14 1 0 4.708356 -0.353205 -1.109875 15 1 0 0.366705 -1.795194 -0.928796 16 8 0 -2.500652 1.124051 -0.573678 17 6 0 -3.855297 0.717920 -0.350651 18 6 0 -3.774583 -0.813308 -0.122302 19 7 0 -2.364195 -1.062283 0.205648 20 6 0 -2.092865 -0.908574 1.641049 21 1 0 -2.663231 -1.666518 2.179577 22 1 0 -1.035672 -1.082892 1.834213 23 1 0 -2.356274 0.079552 2.042299 24 1 0 -4.431076 -1.167582 0.671034 25 1 0 -4.027738 -1.347979 -1.040979 26 1 0 -4.236991 1.259023 0.518627 27 1 0 -4.470173 0.971428 -1.218837 28 1 0 -1.778062 -0.460231 -1.675474 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7605493 0.3201224 0.2965379 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 1010.5343243177 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= 1.14D-06 NBF= 483 NBsUse= 482 1.00D-06 EigRej= 4.83D-07 NBFU= 482 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385375/Gau-569458.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000063 0.000002 0.000007 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -707.580137915 A.U. after 9 cycles NFock= 9 Conv=0.21D-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 -0.000013105 0.000012312 0.000033644 2 6 0.000068592 -0.000002828 -0.000027519 3 6 -0.000049777 -0.000026871 0.000003885 4 6 0.000075608 0.000053920 0.000081704 5 6 0.000012144 0.000050674 0.000053300 6 6 0.000048260 -0.000016277 -0.000054206 7 6 -0.000067580 -0.000007410 0.000009316 8 1 -0.000003584 0.000003530 0.000000808 9 1 -0.000005847 0.000005538 0.000010305 10 8 -0.000128635 -0.000080309 -0.000106624 11 6 0.000275034 0.000083447 0.000300130 12 8 -0.000105923 -0.000062340 -0.000114940 13 1 -0.000055394 0.000060173 -0.000082420 14 1 -0.000046659 -0.000069182 -0.000069204 15 1 -0.000010586 0.000007812 -0.000009237 16 8 0.000005092 -0.000007811 -0.000012172 17 6 -0.000009295 0.000010569 0.000009896 18 6 0.000006461 -0.000009011 0.000000716 19 7 -0.000000177 -0.000004925 -0.000008708 20 6 0.000001494 0.000001536 0.000000093 21 1 0.000000942 0.000000081 -0.000000674 22 1 -0.000000532 0.000000915 -0.000000194 23 1 0.000000336 -0.000000295 0.000000577 24 1 -0.000002770 0.000001616 -0.000000853 25 1 0.000002328 0.000000103 -0.000002849 26 1 0.000004513 -0.000003420 -0.000003076 27 1 -0.000002231 0.000000282 -0.000000047 28 1 0.000001290 -0.000001829 -0.000011653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000300130 RMS 0.000060086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000140077 RMS 0.000023508 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.61D-07 DEPred=-4.67D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.33D-02 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00249 0.00596 0.00667 0.00783 0.01200 Eigenvalues --- 0.01531 0.02057 0.02102 0.02138 0.02196 Eigenvalues --- 0.02227 0.02253 0.02305 0.02387 0.03493 Eigenvalues --- 0.03675 0.04743 0.05485 0.05656 0.05887 Eigenvalues --- 0.06154 0.06980 0.07622 0.07962 0.08419 Eigenvalues --- 0.08709 0.09013 0.10732 0.11139 0.11402 Eigenvalues --- 0.11667 0.11887 0.12610 0.15992 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.16042 0.16255 Eigenvalues --- 0.19389 0.21575 0.22589 0.23555 0.24565 Eigenvalues --- 0.24851 0.24996 0.26729 0.30631 0.31542 Eigenvalues --- 0.31698 0.32557 0.33427 0.33742 0.33842 Eigenvalues --- 0.34057 0.34506 0.34599 0.34719 0.34822 Eigenvalues --- 0.34930 0.34957 0.35409 0.35553 0.35890 Eigenvalues --- 0.36473 0.37326 0.37745 0.39526 0.41694 Eigenvalues --- 0.41894 0.44349 0.46718 0.46826 0.47578 Eigenvalues --- 0.48931 0.51507 0.53130 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-5.65319097D-07. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.89853 -0.89853 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00126185 RMS(Int)= 0.00000220 Iteration 2 RMS(Cart)= 0.00000241 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84918 -0.00000 0.00002 -0.00000 0.00002 2.84920 R2 2.72479 -0.00000 -0.00008 0.00002 -0.00005 2.72473 R3 2.76037 0.00001 -0.00003 0.00003 -0.00000 2.76037 R4 2.07768 0.00000 0.00001 0.00000 0.00001 2.07769 R5 2.66147 -0.00002 0.00008 -0.00006 0.00002 2.66149 R6 2.62583 0.00003 -0.00007 0.00008 0.00001 2.62583 R7 2.59391 0.00003 -0.00008 0.00006 -0.00002 2.59389 R8 2.04587 -0.00000 -0.00001 -0.00000 -0.00001 2.04586 R9 2.62339 -0.00003 0.00008 -0.00004 0.00004 2.62343 R10 2.60020 -0.00007 0.00026 -0.00020 0.00006 2.60025 R11 2.59579 0.00001 -0.00009 0.00004 -0.00005 2.59574 R12 2.59929 -0.00004 0.00026 -0.00014 0.00012 2.59941 R13 2.65325 -0.00001 0.00007 -0.00004 0.00003 2.65328 R14 2.04471 0.00001 -0.00002 0.00003 0.00001 2.04472 R15 2.04221 0.00000 0.00000 -0.00000 -0.00000 2.04220 R16 2.70582 0.00014 -0.00059 0.00045 -0.00013 2.70569 R17 2.70632 0.00006 -0.00010 0.00016 0.00006 2.70639 R18 2.05858 -0.00011 0.00004 -0.00023 -0.00019 2.05839 R19 2.07183 -0.00009 0.00031 -0.00026 0.00005 2.07188 R20 2.70551 -0.00001 0.00004 -0.00002 0.00002 2.70553 R21 2.92957 0.00001 0.00003 0.00000 0.00003 2.92961 R22 2.06502 -0.00000 -0.00000 -0.00000 -0.00000 2.06502 R23 2.06671 0.00000 -0.00002 0.00001 -0.00001 2.06670 R24 2.77650 0.00000 0.00001 0.00001 0.00002 2.77652 R25 2.05787 -0.00000 -0.00000 -0.00000 -0.00000 2.05787 R26 2.06485 0.00000 -0.00001 0.00001 0.00000 2.06485 R27 2.77579 -0.00000 0.00002 -0.00001 0.00001 2.77579 R28 2.06128 0.00000 -0.00000 0.00000 -0.00000 2.06128 R29 2.05742 -0.00000 0.00000 -0.00000 -0.00000 2.05742 R30 2.07593 -0.00000 -0.00000 0.00000 -0.00000 2.07593 A1 1.94301 0.00000 -0.00004 0.00006 0.00002 1.94303 A2 2.02359 0.00000 -0.00004 0.00004 0.00000 2.02359 A3 1.89913 0.00001 -0.00005 0.00006 0.00001 1.89914 A4 1.85800 -0.00001 0.00003 -0.00005 -0.00002 1.85798 A5 1.87780 -0.00000 0.00006 -0.00004 0.00002 1.87782 A6 1.85548 -0.00001 0.00005 -0.00008 -0.00003 1.85545 A7 2.05689 0.00001 -0.00004 0.00004 -0.00000 2.05689 A8 2.12388 -0.00000 -0.00001 0.00000 -0.00001 2.12387 A9 2.10231 -0.00001 0.00005 -0.00004 0.00001 2.10232 A10 2.04624 0.00004 -0.00012 0.00014 0.00002 2.04626 A11 2.11773 -0.00003 0.00007 -0.00014 -0.00006 2.11767 A12 2.11916 -0.00001 0.00004 0.00001 0.00005 2.11921 A13 2.13061 -0.00002 0.00006 -0.00008 -0.00003 2.13058 A14 2.23972 0.00001 0.00008 0.00003 0.00011 2.23983 A15 1.91254 0.00002 -0.00014 0.00004 -0.00010 1.91243 A16 2.12325 -0.00001 0.00007 -0.00006 0.00001 2.12326 A17 1.91324 0.00001 -0.00019 0.00004 -0.00015 1.91309 A18 2.24640 0.00000 0.00011 0.00001 0.00012 2.24652 A19 2.04254 0.00004 -0.00013 0.00015 0.00002 2.04257 A20 2.11986 -0.00003 0.00015 -0.00013 0.00002 2.11989 A21 2.12078 -0.00002 -0.00002 -0.00002 -0.00005 2.12073 A22 2.12139 -0.00003 0.00007 -0.00011 -0.00004 2.12136 A23 2.07353 0.00002 -0.00006 0.00007 0.00002 2.07355 A24 2.08820 0.00001 -0.00002 0.00003 0.00002 2.08822 A25 1.83837 0.00002 -0.00046 0.00004 -0.00042 1.83794 A26 1.87811 -0.00010 -0.00000 -0.00028 -0.00029 1.87782 A27 1.90999 0.00002 0.00021 -0.00005 0.00016 1.91015 A28 1.90870 0.00001 0.00019 -0.00018 0.00001 1.90871 A29 1.90967 0.00002 0.00001 0.00008 0.00009 1.90976 A30 1.90864 0.00001 -0.00005 -0.00006 -0.00011 1.90853 A31 1.94742 0.00004 -0.00034 0.00047 0.00013 1.94755 A32 1.83814 0.00005 -0.00061 0.00014 -0.00047 1.83767 A33 1.86873 0.00001 -0.00007 0.00005 -0.00002 1.86871 A34 1.82748 0.00000 0.00001 -0.00001 -0.00000 1.82748 A35 1.89015 0.00000 -0.00007 0.00005 -0.00002 1.89013 A36 1.92042 -0.00000 -0.00002 0.00002 0.00001 1.92043 A37 1.97154 -0.00001 0.00009 -0.00007 0.00002 1.97156 A38 1.95536 0.00000 -0.00004 0.00003 -0.00001 1.95535 A39 1.89687 0.00000 0.00002 -0.00001 0.00001 1.89688 A40 1.82371 -0.00000 0.00003 -0.00001 0.00002 1.82373 A41 1.97932 -0.00000 0.00002 -0.00003 -0.00002 1.97930 A42 1.92561 0.00000 -0.00001 0.00001 -0.00000 1.92561 A43 1.94009 0.00000 -0.00004 0.00003 -0.00001 1.94008 A44 1.90408 0.00000 0.00000 0.00002 0.00002 1.90410 A45 1.88983 -0.00000 -0.00000 -0.00001 -0.00001 1.88982 A46 1.76001 0.00000 -0.00002 0.00003 0.00001 1.76002 A47 2.00090 -0.00000 -0.00001 0.00000 -0.00001 2.00090 A48 1.95811 0.00000 -0.00001 0.00001 0.00000 1.95811 A49 1.88931 -0.00000 0.00000 -0.00001 -0.00001 1.88930 A50 1.91345 -0.00000 -0.00000 0.00001 0.00000 1.91345 A51 1.98971 0.00000 -0.00001 0.00001 -0.00001 1.98970 A52 1.88483 0.00000 -0.00001 0.00001 -0.00000 1.88482 A53 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A54 1.88814 -0.00000 0.00002 -0.00001 0.00001 1.88815 D1 -2.98061 -0.00000 0.00005 -0.00017 -0.00012 -2.98073 D2 0.14558 -0.00000 0.00003 -0.00016 -0.00013 0.14545 D3 1.17541 -0.00000 0.00008 -0.00019 -0.00011 1.17530 D4 -1.98159 -0.00000 0.00005 -0.00017 -0.00012 -1.98171 D5 -0.91402 0.00000 0.00008 -0.00015 -0.00008 -0.91410 D6 2.21216 0.00000 0.00005 -0.00014 -0.00008 2.21208 D7 -2.74795 -0.00000 -0.00027 -0.00001 -0.00029 -2.74823 D8 -0.52737 0.00000 -0.00033 0.00004 -0.00028 -0.52766 D9 1.45588 -0.00001 -0.00023 -0.00010 -0.00032 1.45555 D10 2.88509 0.00000 0.00004 0.00005 0.00009 2.88518 D11 0.77800 -0.00000 0.00006 0.00002 0.00008 0.77808 D12 0.71337 -0.00000 0.00009 -0.00002 0.00007 0.71344 D13 -1.39372 -0.00000 0.00012 -0.00005 0.00006 -1.39366 D14 -1.28511 0.00000 -0.00001 0.00009 0.00007 -1.28503 D15 2.89099 0.00000 0.00001 0.00006 0.00007 2.89105 D16 3.13539 -0.00000 -0.00001 -0.00010 -0.00011 3.13527 D17 -0.01668 0.00000 -0.00008 0.00001 -0.00007 -0.01675 D18 0.00900 -0.00000 0.00002 -0.00012 -0.00010 0.00890 D19 3.14012 -0.00000 -0.00005 -0.00001 -0.00006 3.14006 D20 -3.13363 -0.00000 0.00004 -0.00003 0.00001 -3.13363 D21 -0.00330 -0.00000 -0.00002 -0.00003 -0.00005 -0.00335 D22 -0.00784 0.00000 0.00002 -0.00002 -0.00000 -0.00784 D23 3.12250 -0.00000 -0.00004 -0.00002 -0.00006 3.12244 D24 -0.00533 0.00000 -0.00003 0.00016 0.00013 -0.00520 D25 3.10589 -0.00001 -0.00024 -0.00033 -0.00057 3.10532 D26 -3.13644 0.00000 0.00004 0.00004 0.00009 -3.13635 D27 -0.02522 -0.00001 -0.00017 -0.00044 -0.00061 -0.02583 D28 0.00023 -0.00000 0.00000 -0.00006 -0.00005 0.00018 D29 3.11761 -0.00002 -0.00020 -0.00042 -0.00062 3.11699 D30 -3.11607 0.00001 0.00018 0.00035 0.00053 -3.11554 D31 0.00130 -0.00000 -0.00003 -0.00001 -0.00004 0.00126 D32 2.99917 -0.00001 -0.00241 0.00039 -0.00201 2.99715 D33 -0.16974 -0.00002 -0.00260 -0.00005 -0.00264 -0.17238 D34 0.00127 -0.00000 0.00003 -0.00009 -0.00006 0.00122 D35 -3.13856 -0.00000 -0.00006 -0.00002 -0.00007 -3.13863 D36 -3.11108 0.00001 0.00028 0.00035 0.00063 -3.11045 D37 0.03227 0.00001 0.00020 0.00042 0.00062 0.03289 D38 0.16777 0.00002 0.00268 0.00005 0.00272 0.17049 D39 -3.00025 0.00000 0.00245 -0.00035 0.00210 -2.99815 D40 0.00254 0.00000 -0.00004 0.00012 0.00008 0.00263 D41 -3.12770 0.00000 0.00002 0.00012 0.00014 -3.12756 D42 -3.14081 0.00000 0.00005 0.00005 0.00010 -3.14071 D43 0.01213 0.00000 0.00011 0.00005 0.00016 0.01229 D44 -0.27086 -0.00001 -0.00433 -0.00002 -0.00435 -0.27521 D45 -2.34438 0.00001 -0.00446 0.00008 -0.00437 -2.34875 D46 1.80071 -0.00005 -0.00429 -0.00035 -0.00464 1.79606 D47 0.27161 0.00001 0.00430 0.00002 0.00432 0.27593 D48 2.34533 -0.00002 0.00455 -0.00016 0.00439 2.34972 D49 -1.79999 0.00005 0.00410 0.00043 0.00454 -1.79546 D50 0.11895 0.00000 0.00040 -0.00004 0.00036 0.11932 D51 2.22678 -0.00000 0.00048 -0.00011 0.00037 2.22715 D52 -1.98533 -0.00000 0.00045 -0.00007 0.00038 -1.98495 D53 0.31991 -0.00000 -0.00036 0.00003 -0.00033 0.31958 D54 2.43536 0.00000 -0.00038 0.00004 -0.00033 2.43503 D55 -1.72449 -0.00000 -0.00037 0.00002 -0.00035 -1.72485 D56 -1.73307 -0.00000 -0.00033 0.00002 -0.00031 -1.73338 D57 0.38238 -0.00000 -0.00035 0.00003 -0.00032 0.38206 D58 2.50571 -0.00000 -0.00035 0.00001 -0.00034 2.50537 D59 2.40082 0.00000 -0.00039 0.00007 -0.00033 2.40049 D60 -1.76691 0.00000 -0.00041 0.00008 -0.00033 -1.76725 D61 0.35642 0.00000 -0.00041 0.00005 -0.00035 0.35606 D62 -0.61589 0.00000 0.00018 -0.00002 0.00016 -0.61573 D63 1.52134 -0.00000 0.00016 0.00000 0.00016 1.52150 D64 -2.75712 0.00000 0.00017 0.00001 0.00017 -2.75695 D65 -0.61989 0.00000 0.00014 0.00003 0.00018 -0.61972 D66 1.44329 0.00000 0.00019 -0.00001 0.00018 1.44347 D67 -2.70266 0.00000 0.00017 0.00001 0.00018 -2.70248 D68 3.10233 0.00000 -0.00015 0.00008 -0.00007 3.10226 D69 -1.12873 0.00000 -0.00016 0.00008 -0.00008 -1.12881 D70 0.99068 0.00000 -0.00015 0.00008 -0.00007 0.99061 D71 1.10840 -0.00000 -0.00012 0.00003 -0.00008 1.10832 D72 -3.12266 -0.00000 -0.00013 0.00004 -0.00009 -3.12275 D73 -1.00325 -0.00000 -0.00012 0.00003 -0.00008 -1.00333 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.007896 0.001800 NO RMS Displacement 0.001262 0.001200 NO Predicted change in Energy=-2.824501D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003430 -0.006065 0.006694 2 6 0 0.003691 -0.015062 1.514397 3 6 0 1.249056 -0.015111 2.172166 4 6 0 1.234684 -0.015636 3.544719 5 6 0 0.050677 -0.009990 4.269535 6 6 0 -1.174584 -0.003763 3.648659 7 6 0 -1.178461 -0.004873 2.244609 8 1 0 -2.118976 0.013041 1.712634 9 1 0 -2.095479 0.003361 4.216694 10 8 0 0.333049 -0.043876 5.615365 11 6 0 1.746598 0.163202 5.710308 12 8 0 2.304345 -0.054929 4.409381 13 1 0 2.171789 -0.553719 6.411530 14 1 0 1.942557 1.196217 6.021047 15 1 0 2.178727 -0.024395 1.617456 16 8 0 -1.323105 0.208063 -0.516212 17 6 0 -1.338310 -0.312793 -1.849726 18 6 0 0.035056 -1.012855 -2.014499 19 7 0 0.513147 -1.212773 -0.639645 20 6 0 0.024834 -2.470970 -0.059886 21 1 0 0.434941 -3.297187 -0.642112 22 1 0 0.386964 -2.567562 0.962313 23 1 0 -1.069892 -2.561237 -0.045714 24 1 0 -0.023014 -1.958247 -2.551836 25 1 0 0.732858 -0.359876 -2.544233 26 1 0 -2.181586 -1.001995 -1.939230 27 1 0 -1.472950 0.500720 -2.568157 28 1 0 0.636170 0.822279 -0.343031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507730 0.000000 3 C 2.498186 1.408401 0.000000 4 C 3.746158 2.374353 1.372629 0.000000 5 C 4.263105 2.755544 2.415595 1.388259 0.000000 6 C 3.827745 2.437936 2.837991 2.411539 1.373605 7 C 2.530836 1.389531 2.428620 2.741108 2.368783 8 H 2.723087 2.132089 3.399353 3.821569 3.353456 9 H 4.704212 3.421880 3.919995 3.397338 2.146848 10 O 5.618476 4.114274 3.563077 2.258610 1.375551 11 C 5.966448 4.546997 3.577401 2.232447 2.232033 12 O 4.967923 3.698045 2.473935 1.375994 2.258450 13 H 6.784072 5.382631 4.371927 3.063708 3.063152 14 H 6.432584 5.053345 4.094160 2.846379 2.846391 15 H 2.706808 2.177497 1.082625 2.146074 3.400342 16 O 1.441866 2.435887 3.727358 4.804528 4.983794 17 C 2.310983 3.634135 4.791523 5.984032 6.282224 18 C 2.258284 3.667380 4.471850 5.773946 6.363573 19 N 1.460723 2.516735 3.143602 4.411650 5.075492 20 C 2.465897 2.917242 3.537233 4.526100 4.980058 21 H 3.382105 3.950804 4.399428 5.379379 5.922634 22 H 2.760719 2.639498 2.953295 3.728241 4.194280 23 H 2.771944 3.173253 4.096251 4.968136 5.136723 24 H 3.218352 4.506765 5.264041 6.521006 7.094522 25 H 2.676654 4.138002 4.757073 6.119287 6.856765 26 H 3.090759 4.204404 5.444889 6.535863 6.672019 27 H 3.011044 4.371927 5.490543 6.705606 7.023980 28 H 1.099464 2.133356 2.720857 4.021805 4.723478 6 7 8 9 10 6 C 0.000000 7 C 1.404056 0.000000 8 H 2.154147 1.080688 0.000000 9 H 1.082018 2.174882 2.504189 0.000000 10 O 2.478407 3.694345 4.609444 2.802903 0.000000 11 C 3.579327 4.538204 5.562968 4.125287 1.431788 12 O 3.561498 4.101059 5.181007 4.404428 2.310958 13 H 4.374257 5.374816 6.388388 4.830862 2.067555 14 H 4.096920 5.044290 6.038077 4.580866 2.071937 15 H 3.920575 3.415321 4.298920 5.002564 4.403428 16 O 4.172898 2.772795 2.374700 4.799882 6.356301 17 C 5.509496 4.109008 3.661423 6.121660 7.654629 18 C 5.878167 4.541877 4.425363 6.663305 7.696918 19 N 4.764419 3.555205 3.736832 5.645170 6.365839 20 C 4.612919 3.583329 3.729352 5.376540 6.180150 21 H 5.643396 4.666428 4.798430 6.395673 7.053398 22 H 4.028393 3.265304 3.674538 4.833546 5.293656 23 H 4.494444 3.434001 3.289267 5.079087 6.352415 24 H 6.602443 5.306280 5.144389 7.345476 8.396116 25 H 6.489766 5.168382 5.137407 7.337682 8.175497 26 H 5.764982 4.416448 3.790822 6.238073 8.019557 27 H 6.244383 4.848202 4.356645 6.831480 8.398110 28 H 4.460355 3.266947 3.531495 5.378069 6.028648 11 12 13 14 15 11 C 0.000000 12 O 1.432157 0.000000 13 H 1.089254 2.067598 0.000000 14 H 1.096393 2.072130 1.807567 0.000000 15 H 4.119874 2.794916 4.823212 4.575727 0.000000 16 O 6.942236 6.122829 7.796679 7.374060 4.107238 17 C 8.179080 7.246507 8.979265 8.659692 4.947128 18 C 7.999071 6.879937 8.704849 8.549184 4.331683 19 N 6.613367 5.481027 7.273549 7.225736 3.046458 20 C 6.572555 5.568462 7.082690 7.355520 3.665851 21 H 7.351733 6.286851 7.765122 8.176874 4.342535 22 H 5.643505 4.676746 6.077429 6.494359 3.179203 23 H 6.963260 6.124944 7.498976 7.745896 4.444686 24 H 8.711779 7.582728 9.334441 9.343898 5.096121 25 H 8.332991 7.135497 9.072695 8.789131 4.418455 26 H 8.677774 7.831052 9.428045 9.230748 5.711222 27 H 8.888892 7.953788 9.748372 9.269511 5.579413 28 H 6.189536 5.112507 7.062265 6.507532 2.634359 16 17 18 19 20 16 O 0.000000 17 C 1.431706 0.000000 18 C 2.362225 1.550281 0.000000 19 N 2.325045 2.387919 1.469272 0.000000 20 C 3.033545 3.117599 2.438589 1.468887 0.000000 21 H 3.923436 3.675508 2.694722 2.085882 1.090783 22 H 3.579729 3.996012 3.376738 2.101819 1.088741 23 H 2.820374 2.895170 2.737610 2.162666 1.098533 24 H 3.244519 2.220469 1.088976 2.121243 2.544600 25 H 2.943197 2.185015 1.092670 2.098372 3.336166 26 H 2.055775 1.092760 2.217946 2.999156 3.249325 27 H 2.078120 1.093652 2.207154 3.255733 4.167220 28 H 2.060585 2.730767 2.553988 2.060231 3.361457 21 22 23 24 25 21 H 0.000000 22 H 1.763188 0.000000 23 H 1.778154 1.771606 0.000000 24 H 2.376874 3.590067 2.782121 0.000000 25 H 3.512068 4.158051 3.786621 1.768104 0.000000 26 H 3.714382 4.179401 2.693047 2.439086 3.045050 27 H 4.666240 5.033671 3.987575 2.854663 2.367865 28 H 4.135207 3.641022 3.800951 3.611740 2.500426 26 27 28 26 H 0.000000 27 H 1.776476 0.000000 28 H 3.716931 3.082689 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 -1.705479 -0.076495 -0.647637 2 6 0 -0.257635 0.204455 -0.334484 3 6 0 0.675941 -0.826033 -0.558372 4 6 0 1.991487 -0.554239 -0.276282 5 6 0 2.402245 0.681720 0.204288 6 6 0 1.509815 1.702527 0.424088 7 6 0 0.159364 1.441184 0.142391 8 1 0 -0.577147 2.218582 0.287612 9 1 0 1.833781 2.665524 0.796173 10 8 0 3.759484 0.662583 0.427174 11 6 0 4.220492 -0.562681 -0.152668 12 8 0 3.076135 -1.395596 -0.371237 13 1 0 4.901684 -1.057225 0.538620 14 1 0 4.704358 -0.350704 -1.113405 15 1 0 0.366618 -1.795354 -0.928256 16 8 0 -2.500533 1.124088 -0.573702 17 6 0 -3.855270 0.717950 -0.351162 18 6 0 -3.774596 -0.813246 -0.122473 19 7 0 -2.364240 -1.062195 0.205675 20 6 0 -2.093091 -0.908403 1.641104 21 1 0 -2.663590 -1.666267 2.179602 22 1 0 -1.035939 -1.082796 1.834428 23 1 0 -2.356484 0.079771 2.042241 24 1 0 -4.431171 -1.167321 0.670880 25 1 0 -4.027696 -1.348112 -1.041052 26 1 0 -4.237333 1.259229 0.517844 27 1 0 -4.469789 0.971250 -1.219654 28 1 0 -1.777935 -0.460247 -1.675404 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7605961 0.3201227 0.2965429 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 1010.5401756265 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= 1.14D-06 NBF= 483 NBsUse= 482 1.00D-06 EigRej= 4.84D-07 NBFU= 482 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385375/Gau-569458.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000001 -0.000001 0.000007 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) = -707.580138346 A.U. after 8 cycles NFock= 8 Conv=0.56D-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 -0.000004619 0.000011408 0.000029513 2 6 0.000073661 -0.000004632 -0.000026657 3 6 -0.000055944 -0.000019687 -0.000014728 4 6 0.000077818 0.000034188 0.000077884 5 6 0.000026256 0.000033472 0.000068930 6 6 0.000018142 -0.000013458 -0.000068457 7 6 -0.000056401 -0.000003632 0.000027166 8 1 -0.000003932 0.000001451 0.000000918 9 1 -0.000002764 0.000003843 0.000011057 10 8 -0.000147070 -0.000056356 -0.000094046 11 6 0.000273560 0.000086075 0.000235864 12 8 -0.000096592 -0.000037708 -0.000089532 13 1 -0.000051976 0.000030080 -0.000073129 14 1 -0.000045671 -0.000060208 -0.000060217 15 1 -0.000005548 0.000004631 -0.000007174 16 8 -0.000004078 -0.000003794 -0.000015906 17 6 -0.000008295 0.000005145 0.000020439 18 6 0.000006999 -0.000005676 0.000003441 19 7 0.000001877 -0.000009476 -0.000010758 20 6 0.000002554 0.000002899 -0.000001482 21 1 0.000000706 -0.000000585 -0.000000103 22 1 -0.000000918 0.000001053 0.000000282 23 1 -0.000000386 -0.000000494 0.000000708 24 1 -0.000002107 0.000000808 -0.000000519 25 1 0.000002260 -0.000000411 -0.000001284 26 1 0.000005849 -0.000001527 -0.000001781 27 1 -0.000002736 0.000003111 -0.000002309 28 1 -0.000000646 -0.000000519 -0.000008120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273560 RMS 0.000054555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000144062 RMS 0.000020875 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 1 2 3 4 5 6 7 DE= -4.31D-07 DEPred=-2.82D-07 R= 1.53D+00 Trust test= 1.53D+00 RLast= 1.21D-02 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 1 0 Eigenvalues --- 0.00194 0.00594 0.00668 0.00783 0.01200 Eigenvalues --- 0.01531 0.02058 0.02098 0.02139 0.02181 Eigenvalues --- 0.02221 0.02253 0.02305 0.02327 0.03493 Eigenvalues --- 0.03673 0.04743 0.05486 0.05657 0.05888 Eigenvalues --- 0.06154 0.06980 0.07622 0.07995 0.08420 Eigenvalues --- 0.08707 0.09000 0.10834 0.11138 0.11401 Eigenvalues --- 0.11711 0.11890 0.12610 0.15974 0.16000 Eigenvalues --- 0.16000 0.16001 0.16008 0.16038 0.16261 Eigenvalues --- 0.19392 0.21602 0.22266 0.23524 0.24562 Eigenvalues --- 0.24858 0.24996 0.26728 0.30628 0.31549 Eigenvalues --- 0.31786 0.32561 0.33432 0.33742 0.33843 Eigenvalues --- 0.34037 0.34506 0.34614 0.34719 0.34793 Eigenvalues --- 0.34930 0.34956 0.35410 0.35551 0.35888 Eigenvalues --- 0.36395 0.36912 0.37745 0.39294 0.39628 Eigenvalues --- 0.41867 0.42033 0.45143 0.46906 0.47134 Eigenvalues --- 0.48868 0.50982 0.51554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-4.24294367D-07. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.86484 -0.86484 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00100718 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84920 -0.00001 0.00002 -0.00005 -0.00003 2.84917 R2 2.72473 0.00000 -0.00005 0.00002 -0.00003 2.72470 R3 2.76037 0.00001 -0.00000 0.00003 0.00003 2.76039 R4 2.07769 0.00000 0.00001 0.00000 0.00001 2.07770 R5 2.66149 -0.00003 0.00002 -0.00007 -0.00005 2.66145 R6 2.62583 0.00003 0.00001 0.00006 0.00007 2.62590 R7 2.59389 0.00003 -0.00001 0.00005 0.00004 2.59393 R8 2.04586 -0.00000 -0.00001 0.00000 -0.00000 2.04586 R9 2.62343 -0.00001 0.00003 -0.00001 0.00002 2.62345 R10 2.60025 -0.00007 0.00005 -0.00014 -0.00009 2.60016 R11 2.59574 0.00003 -0.00004 0.00005 0.00001 2.59575 R12 2.59941 -0.00005 0.00010 -0.00011 -0.00001 2.59941 R13 2.65328 -0.00002 0.00003 -0.00006 -0.00003 2.65325 R14 2.04472 0.00001 0.00001 0.00002 0.00003 2.04474 R15 2.04220 0.00000 -0.00000 0.00000 -0.00000 2.04220 R16 2.70569 0.00014 -0.00012 0.00037 0.00025 2.70594 R17 2.70639 0.00004 0.00005 0.00008 0.00013 2.70652 R18 2.05839 -0.00009 -0.00016 -0.00014 -0.00030 2.05809 R19 2.07188 -0.00008 0.00004 -0.00016 -0.00012 2.07176 R20 2.70553 -0.00001 0.00002 -0.00004 -0.00002 2.70551 R21 2.92961 0.00001 0.00003 0.00002 0.00005 2.92965 R22 2.06502 -0.00000 -0.00000 -0.00000 -0.00000 2.06501 R23 2.06670 0.00000 -0.00001 0.00001 -0.00000 2.06670 R24 2.77652 -0.00001 0.00002 -0.00002 -0.00001 2.77651 R25 2.05787 -0.00000 -0.00000 -0.00000 -0.00000 2.05786 R26 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R27 2.77579 -0.00000 0.00001 -0.00001 -0.00000 2.77579 R28 2.06128 0.00000 -0.00000 0.00000 0.00000 2.06128 R29 2.05742 -0.00000 -0.00000 -0.00000 -0.00000 2.05742 R30 2.07593 0.00000 -0.00000 0.00000 0.00000 2.07593 A1 1.94303 -0.00000 0.00002 -0.00003 -0.00001 1.94302 A2 2.02359 0.00000 0.00000 -0.00001 -0.00001 2.02358 A3 1.89914 0.00001 0.00001 0.00005 0.00005 1.89920 A4 1.85798 -0.00000 -0.00002 0.00001 -0.00001 1.85797 A5 1.87782 -0.00000 0.00002 -0.00001 0.00001 1.87783 A6 1.85545 -0.00000 -0.00003 -0.00001 -0.00004 1.85541 A7 2.05689 0.00001 -0.00000 0.00004 0.00003 2.05693 A8 2.12387 -0.00000 -0.00001 -0.00002 -0.00003 2.12384 A9 2.10232 -0.00001 0.00001 -0.00001 -0.00000 2.10231 A10 2.04626 0.00003 0.00001 0.00008 0.00009 2.04635 A11 2.11767 -0.00002 -0.00006 -0.00007 -0.00013 2.11754 A12 2.11921 -0.00001 0.00004 -0.00001 0.00004 2.11925 A13 2.13058 -0.00002 -0.00002 -0.00006 -0.00008 2.13050 A14 2.23983 0.00000 0.00010 0.00001 0.00011 2.23994 A15 1.91243 0.00002 -0.00009 0.00004 -0.00005 1.91239 A16 2.12326 -0.00001 0.00001 -0.00004 -0.00003 2.12324 A17 1.91309 0.00001 -0.00013 0.00005 -0.00009 1.91300 A18 2.24652 0.00000 0.00011 -0.00001 0.00009 2.24661 A19 2.04257 0.00003 0.00002 0.00009 0.00011 2.04268 A20 2.11989 -0.00002 0.00002 -0.00010 -0.00007 2.11981 A21 2.12073 -0.00001 -0.00004 0.00000 -0.00004 2.12069 A22 2.12136 -0.00002 -0.00003 -0.00006 -0.00009 2.12126 A23 2.07355 0.00001 0.00002 0.00004 0.00006 2.07361 A24 2.08822 0.00001 0.00001 0.00002 0.00003 2.08826 A25 1.83794 0.00001 -0.00037 -0.00002 -0.00039 1.83755 A26 1.87782 -0.00008 -0.00025 -0.00015 -0.00040 1.87741 A27 1.91015 0.00000 0.00014 -0.00012 0.00002 1.91016 A28 1.90871 0.00000 0.00001 -0.00013 -0.00012 1.90859 A29 1.90976 0.00002 0.00008 -0.00001 0.00007 1.90982 A30 1.90853 0.00001 -0.00010 0.00000 -0.00009 1.90844 A31 1.94755 0.00004 0.00011 0.00038 0.00050 1.94805 A32 1.83767 0.00004 -0.00041 0.00007 -0.00034 1.83733 A33 1.86871 0.00000 -0.00002 -0.00001 -0.00003 1.86868 A34 1.82748 0.00000 -0.00000 0.00002 0.00002 1.82749 A35 1.89013 0.00000 -0.00002 0.00001 -0.00001 1.89012 A36 1.92043 -0.00000 0.00001 -0.00000 0.00000 1.92043 A37 1.97156 -0.00001 0.00001 -0.00004 -0.00003 1.97153 A38 1.95535 0.00000 -0.00001 0.00002 0.00001 1.95535 A39 1.89688 0.00000 0.00001 -0.00000 0.00001 1.89689 A40 1.82373 -0.00000 0.00002 -0.00001 0.00001 1.82374 A41 1.97930 -0.00000 -0.00002 -0.00002 -0.00003 1.97927 A42 1.92561 0.00000 -0.00000 0.00002 0.00002 1.92563 A43 1.94008 0.00000 -0.00001 0.00000 -0.00001 1.94008 A44 1.90410 0.00000 0.00001 -0.00000 0.00001 1.90411 A45 1.88982 -0.00000 -0.00001 0.00000 -0.00000 1.88981 A46 1.76002 -0.00000 0.00001 -0.00001 -0.00000 1.76001 A47 2.00090 -0.00000 -0.00000 -0.00001 -0.00001 2.00089 A48 1.95811 0.00000 0.00000 0.00000 0.00000 1.95812 A49 1.88930 0.00000 -0.00001 0.00001 0.00000 1.88930 A50 1.91345 -0.00000 0.00000 -0.00000 -0.00000 1.91345 A51 1.98970 0.00000 -0.00001 0.00000 -0.00001 1.98970 A52 1.88482 0.00000 -0.00000 0.00000 0.00000 1.88482 A53 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89581 A54 1.88815 -0.00000 0.00001 -0.00001 -0.00000 1.88815 D1 -2.98073 -0.00000 -0.00010 -0.00019 -0.00029 -2.98102 D2 0.14545 -0.00000 -0.00011 -0.00019 -0.00030 0.14515 D3 1.17530 -0.00000 -0.00010 -0.00017 -0.00027 1.17503 D4 -1.98171 -0.00000 -0.00010 -0.00018 -0.00028 -1.98199 D5 -0.91410 -0.00000 -0.00007 -0.00019 -0.00025 -0.91435 D6 2.21208 -0.00000 -0.00007 -0.00019 -0.00026 2.21182 D7 -2.74823 0.00000 -0.00025 0.00007 -0.00018 -2.74842 D8 -0.52766 0.00000 -0.00025 0.00004 -0.00020 -0.52786 D9 1.45555 -0.00000 -0.00028 0.00003 -0.00025 1.45531 D10 2.88518 -0.00000 0.00008 -0.00004 0.00004 2.88521 D11 0.77808 -0.00000 0.00007 -0.00003 0.00004 0.77812 D12 0.71344 -0.00000 0.00006 -0.00000 0.00006 0.71350 D13 -1.39366 -0.00000 0.00006 0.00001 0.00006 -1.39359 D14 -1.28503 0.00000 0.00006 0.00001 0.00007 -1.28496 D15 2.89105 0.00000 0.00006 0.00002 0.00008 2.89113 D16 3.13527 -0.00000 -0.00010 -0.00009 -0.00019 3.13508 D17 -0.01675 -0.00000 -0.00006 -0.00003 -0.00009 -0.01684 D18 0.00890 -0.00000 -0.00009 -0.00009 -0.00018 0.00871 D19 3.14006 -0.00000 -0.00005 -0.00003 -0.00008 3.13998 D20 -3.13363 0.00000 0.00001 0.00002 0.00003 -3.13360 D21 -0.00335 0.00000 -0.00004 0.00002 -0.00003 -0.00337 D22 -0.00784 0.00000 -0.00000 0.00002 0.00002 -0.00783 D23 3.12244 0.00000 -0.00005 0.00002 -0.00004 3.12240 D24 -0.00520 0.00000 0.00011 0.00009 0.00020 -0.00499 D25 3.10532 -0.00001 -0.00049 -0.00019 -0.00068 3.10464 D26 -3.13635 0.00000 0.00008 0.00003 0.00010 -3.13624 D27 -0.02583 -0.00001 -0.00053 -0.00025 -0.00078 -0.02661 D28 0.00018 -0.00000 -0.00004 -0.00001 -0.00006 0.00012 D29 3.11699 -0.00001 -0.00054 -0.00023 -0.00077 3.11622 D30 -3.11554 0.00001 0.00046 0.00022 0.00068 -3.11487 D31 0.00126 -0.00000 -0.00003 0.00000 -0.00003 0.00123 D32 2.99715 -0.00000 -0.00174 0.00022 -0.00152 2.99563 D33 -0.17238 -0.00001 -0.00229 -0.00004 -0.00232 -0.17471 D34 0.00122 -0.00000 -0.00005 -0.00006 -0.00011 0.00110 D35 -3.13863 -0.00000 -0.00006 -0.00002 -0.00009 -3.13872 D36 -3.11045 0.00001 0.00055 0.00020 0.00075 -3.10970 D37 0.03289 0.00001 0.00053 0.00024 0.00077 0.03366 D38 0.17049 0.00001 0.00235 0.00001 0.00236 0.17285 D39 -2.99815 -0.00000 0.00182 -0.00023 0.00159 -2.99656 D40 0.00263 0.00000 0.00007 0.00006 0.00013 0.00276 D41 -3.12756 0.00000 0.00012 0.00006 0.00019 -3.12737 D42 -3.14071 0.00000 0.00009 0.00002 0.00011 -3.14061 D43 0.01229 0.00000 0.00014 0.00002 0.00016 0.01245 D44 -0.27521 -0.00000 -0.00376 -0.00000 -0.00376 -0.27897 D45 -2.34875 0.00002 -0.00378 0.00016 -0.00362 -2.35237 D46 1.79606 -0.00003 -0.00402 -0.00015 -0.00417 1.79190 D47 0.27593 0.00000 0.00374 0.00001 0.00375 0.27968 D48 2.34972 -0.00003 0.00380 -0.00022 0.00357 2.35330 D49 -1.79546 0.00004 0.00392 0.00025 0.00417 -1.79129 D50 0.11932 0.00000 0.00031 -0.00006 0.00025 0.11957 D51 2.22715 -0.00000 0.00032 -0.00009 0.00023 2.22738 D52 -1.98495 -0.00000 0.00032 -0.00009 0.00023 -1.98472 D53 0.31958 0.00000 -0.00028 0.00006 -0.00022 0.31936 D54 2.43503 0.00000 -0.00029 0.00005 -0.00024 2.43479 D55 -1.72485 0.00000 -0.00031 0.00006 -0.00025 -1.72510 D56 -1.73338 -0.00000 -0.00027 0.00006 -0.00021 -1.73359 D57 0.38206 -0.00000 -0.00028 0.00005 -0.00023 0.38183 D58 2.50537 -0.00000 -0.00029 0.00006 -0.00024 2.50513 D59 2.40049 0.00000 -0.00028 0.00008 -0.00020 2.40029 D60 -1.76725 0.00000 -0.00029 0.00006 -0.00022 -1.76747 D61 0.35606 0.00000 -0.00031 0.00007 -0.00023 0.35583 D62 -0.61573 0.00000 0.00014 -0.00003 0.00011 -0.61562 D63 1.52150 -0.00000 0.00014 -0.00004 0.00009 1.52160 D64 -2.75695 0.00000 0.00015 -0.00000 0.00015 -2.75680 D65 -0.61972 0.00000 0.00015 -0.00002 0.00013 -0.61958 D66 1.44347 0.00000 0.00015 -0.00001 0.00015 1.44361 D67 -2.70248 0.00000 0.00015 -0.00002 0.00013 -2.70235 D68 3.10226 0.00000 -0.00006 0.00006 -0.00000 3.10225 D69 -1.12881 0.00000 -0.00007 0.00007 -0.00000 -1.12882 D70 0.99061 -0.00000 -0.00006 0.00005 -0.00001 0.99060 D71 1.10832 0.00000 -0.00007 0.00008 0.00000 1.10832 D72 -3.12275 0.00000 -0.00008 0.00009 0.00001 -3.12275 D73 -1.00333 0.00000 -0.00007 0.00007 -0.00000 -1.00333 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.006167 0.001800 NO RMS Displacement 0.001007 0.001200 YES Predicted change in Energy=-2.120946D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003469 -0.006156 0.006893 2 6 0 0.003744 -0.015418 1.514578 3 6 0 1.249073 -0.015968 2.172365 4 6 0 1.234797 -0.016494 3.544938 5 6 0 0.050772 -0.010620 4.269746 6 6 0 -1.174468 -0.004086 3.648822 7 6 0 -1.178450 -0.004981 2.244786 8 1 0 -2.118979 0.013352 1.712853 9 1 0 -2.095353 0.003135 4.216898 10 8 0 0.333217 -0.045563 5.615530 11 6 0 1.746572 0.163893 5.710147 12 8 0 2.304342 -0.056951 4.409612 13 1 0 2.172700 -0.550531 6.413097 14 1 0 1.940814 1.198092 6.017784 15 1 0 2.178681 -0.025527 1.617557 16 8 0 -1.323058 0.208083 -0.515945 17 6 0 -1.338185 -0.312320 -1.849625 18 6 0 0.035095 -1.012586 -2.014483 19 7 0 0.513141 -1.212786 -0.639659 20 6 0 0.024731 -2.471052 -0.060135 21 1 0 0.434795 -3.297195 -0.642494 22 1 0 0.386830 -2.567844 0.962055 23 1 0 -1.070002 -2.561242 -0.046003 24 1 0 -0.023152 -1.957895 -2.551945 25 1 0 0.733017 -0.359668 -2.544139 26 1 0 -2.181557 -1.001360 -1.939452 27 1 0 -1.472610 0.501452 -2.567800 28 1 0 0.636243 0.822204 -0.342750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507713 0.000000 3 C 2.498177 1.408377 0.000000 4 C 3.746202 2.374416 1.372647 0.000000 5 C 4.263118 2.755574 2.415567 1.388271 0.000000 6 C 3.827687 2.437890 2.837889 2.411535 1.373609 7 C 2.530830 1.389567 2.428628 2.741220 2.368857 8 H 2.723135 2.132157 3.399380 3.821680 3.353521 9 H 4.704177 3.421854 3.919906 3.397324 2.146819 10 O 5.618460 4.114276 3.563012 2.258549 1.375547 11 C 5.966107 4.546691 3.577117 2.232171 2.231804 12 O 4.967950 3.698066 2.473974 1.375945 2.258382 13 H 6.785378 5.383883 4.372946 3.064506 3.063990 14 H 6.429177 5.050120 4.091417 2.844055 2.844096 15 H 2.706687 2.177397 1.082624 2.146112 3.400342 16 O 1.441851 2.435854 3.727340 4.804563 4.983782 17 C 2.310937 3.634114 4.791464 5.984066 6.282271 18 C 2.258288 3.667370 4.471765 5.773963 6.363625 19 N 1.460737 2.516727 3.143477 4.411661 5.075554 20 C 2.465899 2.917241 3.537019 4.526108 4.980188 21 H 3.382113 3.950801 4.399197 5.379367 5.922766 22 H 2.760715 2.639492 2.953030 3.728232 4.194419 23 H 2.771931 3.173257 4.096057 4.968168 5.136876 24 H 3.218330 4.506723 5.263909 6.521001 7.094563 25 H 2.676747 4.138059 4.757084 6.119347 6.856845 26 H 3.090798 4.204515 5.444929 6.536051 6.672256 27 H 3.010900 4.371795 5.490395 6.705511 7.023884 28 H 1.099470 2.133386 2.721010 4.021915 4.723505 6 7 8 9 10 6 C 0.000000 7 C 1.404041 0.000000 8 H 2.154155 1.080687 0.000000 9 H 1.082031 2.174857 2.504178 0.000000 10 O 2.478462 3.694414 4.609515 2.802944 0.000000 11 C 3.579072 4.537951 5.562690 4.125049 1.431921 12 O 3.561420 4.101099 5.181045 4.404324 2.310780 13 H 4.375312 5.376118 6.389739 4.831781 2.067560 14 H 4.094166 5.041102 6.034730 4.578401 2.071921 15 H 3.920472 3.415284 4.298892 5.002476 4.403400 16 O 4.172814 2.772714 2.374647 4.799817 6.356302 17 C 5.509512 4.109036 3.661550 6.121725 7.654625 18 C 5.878192 4.541953 4.425564 6.663378 7.696825 19 N 4.764457 3.555320 3.737082 5.645251 6.365703 20 C 4.613064 3.583547 3.729777 5.376743 6.179913 21 H 5.643553 4.666650 4.798869 6.395899 7.053106 22 H 4.028551 3.265543 3.674963 4.833753 5.293355 23 H 4.494629 3.434231 3.289750 5.079340 6.352214 24 H 6.602454 5.306337 5.144589 7.345535 8.395931 25 H 6.489815 5.168492 5.137607 7.337774 8.175494 26 H 5.765205 4.416656 3.791159 6.238356 8.019688 27 H 6.244265 4.848092 4.356607 6.831417 8.398043 28 H 4.460278 3.266908 3.531429 5.378000 6.028760 11 12 13 14 15 11 C 0.000000 12 O 1.432227 0.000000 13 H 1.089094 2.067584 0.000000 14 H 1.096330 2.072077 1.807686 0.000000 15 H 4.119696 2.795058 4.824196 4.573382 0.000000 16 O 6.941816 6.122857 7.797913 7.370386 4.107138 17 C 8.178793 7.246465 8.980848 8.656171 4.946912 18 C 7.998949 6.879805 8.706719 8.546121 4.331393 19 N 6.613369 5.480829 7.275582 7.223028 3.046084 20 C 6.572962 5.568046 7.085541 7.353576 3.665343 21 H 7.352275 6.286347 7.768259 8.175268 4.341979 22 H 5.644082 4.676225 6.080521 6.492883 3.178646 23 H 6.963671 6.124555 7.501869 7.743844 4.444234 24 H 8.711836 7.582486 9.336724 9.341181 5.095769 25 H 8.332746 7.135499 9.074205 8.785892 4.418292 26 H 8.677810 7.831080 9.430158 9.227629 5.711062 27 H 8.888278 7.953707 9.749434 9.265475 5.579143 28 H 6.189005 5.112770 7.063043 6.503814 2.634496 16 17 18 19 20 16 O 0.000000 17 C 1.431695 0.000000 18 C 2.362251 1.550306 0.000000 19 N 2.325039 2.387941 1.469268 0.000000 20 C 3.033491 3.117681 2.438587 1.468885 0.000000 21 H 3.923397 3.675609 2.694727 2.085883 1.090783 22 H 3.579662 3.996075 3.376733 2.101815 1.088741 23 H 2.820292 2.895276 2.737606 2.162661 1.098533 24 H 3.244459 2.220468 1.088975 2.121234 2.544551 25 H 2.943358 2.185056 1.092673 2.098380 3.336149 26 H 2.055759 1.092758 2.217949 2.999260 3.249544 27 H 2.078110 1.093650 2.207180 3.255695 4.167277 28 H 2.060583 2.730601 2.553924 2.060217 3.361451 21 22 23 24 25 21 H 0.000000 22 H 1.763188 0.000000 23 H 1.778158 1.771605 0.000000 24 H 2.376856 3.590031 2.782026 0.000000 25 H 3.512016 4.158039 3.786620 1.768101 0.000000 26 H 3.714600 4.179621 2.693313 2.439019 3.045021 27 H 4.666339 5.033684 3.987687 2.854744 2.367885 28 H 4.135200 3.641038 3.800926 3.611688 2.500460 26 27 28 26 H 0.000000 27 H 1.776477 0.000000 28 H 3.716831 3.082367 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 -1.705421 -0.076351 -0.647627 2 6 0 -0.257597 0.204493 -0.334368 3 6 0 0.675929 -0.826046 -0.558075 4 6 0 1.991543 -0.554340 -0.276126 5 6 0 2.402337 0.681638 0.204400 6 6 0 1.509898 1.702445 0.424190 7 6 0 0.159437 1.441272 0.142451 8 1 0 -0.576992 2.218775 0.287524 9 1 0 1.833930 2.665417 0.796319 10 8 0 3.759437 0.662092 0.428068 11 6 0 4.220373 -0.562163 -0.154285 12 8 0 3.076038 -1.395909 -0.370243 13 1 0 4.903890 -1.056538 0.534571 14 1 0 4.700869 -0.348608 -1.116291 15 1 0 0.366448 -1.795363 -0.927834 16 8 0 -2.500429 1.124231 -0.573472 17 6 0 -3.855202 0.718049 -0.351309 18 6 0 -3.774574 -0.813188 -0.122703 19 7 0 -2.364243 -1.062198 0.205492 20 6 0 -2.093176 -0.908627 1.640957 21 1 0 -2.663708 -1.666570 2.179311 22 1 0 -1.036035 -1.083055 1.834311 23 1 0 -2.356583 0.079490 2.042225 24 1 0 -4.431186 -1.167259 0.670619 25 1 0 -4.027674 -1.348017 -1.041306 26 1 0 -4.237487 1.259240 0.517651 27 1 0 -4.469509 0.971413 -1.219932 28 1 0 -1.777906 -0.459935 -1.675461 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7606007 0.3201325 0.2965492 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 1010.5479579598 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= 1.14D-06 NBF= 483 NBsUse= 482 1.00D-06 EigRej= 4.85D-07 NBFU= 482 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385375/Gau-569458.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000057 -0.000004 0.000005 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -707.580138611 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003710 0.000005294 0.000018478 2 6 0.000044028 -0.000003538 -0.000009954 3 6 -0.000033841 -0.000002086 -0.000021838 4 6 0.000032761 0.000004321 0.000029401 5 6 0.000024674 0.000005695 0.000042138 6 6 -0.000014615 -0.000003445 -0.000046572 7 6 -0.000020380 0.000001953 0.000030548 8 1 -0.000001557 -0.000001085 0.000000634 9 1 0.000001185 0.000000290 0.000006645 10 8 -0.000082957 -0.000015104 -0.000034305 11 6 0.000141518 0.000045045 0.000067608 12 8 -0.000041672 -0.000005276 -0.000013201 13 1 -0.000023185 -0.000004222 -0.000028760 14 1 -0.000023822 -0.000022013 -0.000024718 15 1 0.000001039 -0.000000064 -0.000001463 16 8 -0.000003308 -0.000001962 -0.000014474 17 6 -0.000006474 -0.000001840 0.000015502 18 6 0.000003038 -0.000001336 0.000001386 19 7 0.000000310 -0.000004470 -0.000007027 20 6 0.000001660 0.000001728 -0.000000610 21 1 0.000000462 -0.000000374 0.000000107 22 1 -0.000000919 0.000000110 0.000000139 23 1 -0.000000290 -0.000000626 0.000000446 24 1 -0.000001165 0.000000089 -0.000001073 25 1 0.000000020 -0.000000222 -0.000000109 26 1 0.000004373 0.000000107 -0.000001449 27 1 -0.000001710 0.000003107 -0.000004517 28 1 -0.000002884 -0.000000077 -0.000002961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141518 RMS 0.000025073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074607 RMS 0.000009506 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 1 2 3 4 5 6 7 8 DE= -2.65D-07 DEPred=-2.12D-07 R= 1.25D+00 Trust test= 1.25D+00 RLast= 1.05D-02 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 1 1 1 0 Eigenvalues --- 0.00206 0.00593 0.00667 0.00782 0.01200 Eigenvalues --- 0.01532 0.02055 0.02096 0.02137 0.02149 Eigenvalues --- 0.02222 0.02253 0.02296 0.02307 0.03495 Eigenvalues --- 0.03671 0.04743 0.05488 0.05657 0.05888 Eigenvalues --- 0.06153 0.06980 0.07622 0.08055 0.08423 Eigenvalues --- 0.08704 0.08968 0.09960 0.11139 0.11392 Eigenvalues --- 0.11607 0.11885 0.12605 0.15928 0.16000 Eigenvalues --- 0.16000 0.16001 0.16015 0.16032 0.16265 Eigenvalues --- 0.19399 0.21614 0.21832 0.23479 0.24563 Eigenvalues --- 0.24824 0.24971 0.26730 0.29279 0.31096 Eigenvalues --- 0.31581 0.32133 0.32618 0.33436 0.33743 Eigenvalues --- 0.33843 0.34085 0.34506 0.34633 0.34720 Eigenvalues --- 0.34861 0.34930 0.34957 0.35425 0.35556 Eigenvalues --- 0.35891 0.36489 0.37747 0.37979 0.39560 Eigenvalues --- 0.41853 0.42125 0.44855 0.46956 0.47291 Eigenvalues --- 0.48882 0.49898 0.51572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-6.97051559D-08. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.01061 -0.01061 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00015081 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84917 -0.00000 -0.00000 -0.00001 -0.00001 2.84915 R2 2.72470 0.00001 -0.00000 0.00002 0.00002 2.72472 R3 2.76039 0.00001 0.00000 0.00002 0.00002 2.76041 R4 2.07770 -0.00000 0.00000 -0.00000 -0.00000 2.07770 R5 2.66145 -0.00002 -0.00000 -0.00006 -0.00006 2.66139 R6 2.62590 0.00002 0.00000 0.00005 0.00006 2.62596 R7 2.59393 0.00002 0.00000 0.00004 0.00004 2.59397 R8 2.04586 0.00000 -0.00000 0.00000 0.00000 2.04587 R9 2.62345 0.00000 0.00000 -0.00001 -0.00001 2.62344 R10 2.60016 -0.00002 -0.00000 -0.00009 -0.00009 2.60007 R11 2.59575 0.00002 0.00000 0.00005 0.00005 2.59579 R12 2.59941 -0.00002 -0.00000 -0.00008 -0.00008 2.59933 R13 2.65325 -0.00002 -0.00000 -0.00005 -0.00005 2.65320 R14 2.04474 0.00000 0.00000 0.00001 0.00001 2.04476 R15 2.04220 0.00000 -0.00000 -0.00000 -0.00000 2.04220 R16 2.70594 0.00007 0.00000 0.00029 0.00029 2.70623 R17 2.70652 -0.00000 0.00000 0.00003 0.00003 2.70655 R18 2.05809 -0.00002 -0.00000 -0.00010 -0.00010 2.05799 R19 2.07176 -0.00003 -0.00000 -0.00012 -0.00012 2.07164 R20 2.70551 -0.00001 -0.00000 -0.00003 -0.00003 2.70549 R21 2.92965 0.00000 0.00000 0.00000 0.00001 2.92966 R22 2.06501 -0.00000 -0.00000 -0.00000 -0.00000 2.06501 R23 2.06670 0.00001 -0.00000 0.00001 0.00001 2.06671 R24 2.77651 -0.00000 -0.00000 -0.00001 -0.00001 2.77651 R25 2.05786 0.00000 -0.00000 0.00000 0.00000 2.05786 R26 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R27 2.77579 -0.00000 -0.00000 -0.00000 -0.00000 2.77579 R28 2.06128 0.00000 0.00000 0.00000 0.00000 2.06128 R29 2.05742 -0.00000 -0.00000 -0.00000 -0.00000 2.05742 R30 2.07593 0.00000 0.00000 0.00000 0.00000 2.07593 A1 1.94302 0.00000 -0.00000 0.00002 0.00002 1.94304 A2 2.02358 0.00000 -0.00000 0.00002 0.00002 2.02360 A3 1.89920 0.00000 0.00000 0.00003 0.00003 1.89923 A4 1.85797 -0.00000 -0.00000 -0.00002 -0.00002 1.85795 A5 1.87783 -0.00000 0.00000 -0.00003 -0.00003 1.87780 A6 1.85541 -0.00000 -0.00000 -0.00002 -0.00002 1.85539 A7 2.05693 0.00000 0.00000 0.00003 0.00003 2.05695 A8 2.12384 -0.00000 -0.00000 -0.00001 -0.00001 2.12383 A9 2.10231 -0.00000 -0.00000 -0.00002 -0.00002 2.10230 A10 2.04635 0.00001 0.00000 0.00006 0.00006 2.04641 A11 2.11754 -0.00001 -0.00000 -0.00005 -0.00005 2.11749 A12 2.11925 -0.00000 0.00000 -0.00001 -0.00001 2.11923 A13 2.13050 -0.00001 -0.00000 -0.00004 -0.00004 2.13046 A14 2.23994 0.00000 0.00000 0.00001 0.00001 2.23995 A15 1.91239 0.00001 -0.00000 0.00002 0.00002 1.91241 A16 2.12324 -0.00001 -0.00000 -0.00003 -0.00003 2.12320 A17 1.91300 0.00001 -0.00000 0.00004 0.00004 1.91304 A18 2.24661 -0.00000 0.00000 -0.00001 -0.00001 2.24660 A19 2.04268 0.00001 0.00000 0.00006 0.00006 2.04274 A20 2.11981 -0.00001 -0.00000 -0.00008 -0.00008 2.11974 A21 2.12069 0.00000 -0.00000 0.00001 0.00001 2.12070 A22 2.12126 -0.00000 -0.00000 -0.00003 -0.00003 2.12123 A23 2.07361 0.00000 0.00000 0.00002 0.00002 2.07364 A24 2.08826 -0.00000 0.00000 0.00001 0.00001 2.08827 A25 1.83755 -0.00001 -0.00000 -0.00002 -0.00002 1.83753 A26 1.87741 -0.00002 -0.00000 -0.00011 -0.00011 1.87730 A27 1.91016 -0.00001 0.00000 -0.00011 -0.00011 1.91005 A28 1.90859 -0.00001 -0.00000 -0.00011 -0.00011 1.90848 A29 1.90982 0.00000 0.00000 -0.00001 -0.00001 1.90982 A30 1.90844 0.00001 -0.00000 0.00002 0.00002 1.90845 A31 1.94805 0.00003 0.00001 0.00031 0.00031 1.94836 A32 1.83733 0.00002 -0.00000 0.00007 0.00006 1.83739 A33 1.86868 0.00000 -0.00000 0.00002 0.00002 1.86870 A34 1.82749 0.00000 0.00000 0.00000 0.00000 1.82749 A35 1.89012 0.00000 -0.00000 0.00003 0.00003 1.89015 A36 1.92043 -0.00000 0.00000 0.00001 0.00001 1.92044 A37 1.97153 -0.00000 -0.00000 -0.00004 -0.00004 1.97150 A38 1.95535 -0.00000 0.00000 0.00001 0.00001 1.95536 A39 1.89689 0.00000 0.00000 -0.00001 -0.00001 1.89688 A40 1.82374 -0.00000 0.00000 -0.00001 -0.00001 1.82373 A41 1.97927 -0.00000 -0.00000 -0.00002 -0.00002 1.97925 A42 1.92563 0.00000 0.00000 0.00001 0.00001 1.92564 A43 1.94008 0.00000 -0.00000 0.00001 0.00001 1.94009 A44 1.90411 0.00000 0.00000 0.00001 0.00001 1.90412 A45 1.88981 -0.00000 -0.00000 -0.00000 -0.00000 1.88981 A46 1.76001 0.00000 -0.00000 0.00000 0.00000 1.76002 A47 2.00089 -0.00000 -0.00000 0.00000 0.00000 2.00089 A48 1.95812 -0.00000 0.00000 -0.00000 -0.00000 1.95812 A49 1.88930 0.00000 0.00000 0.00000 0.00000 1.88930 A50 1.91345 0.00000 -0.00000 0.00000 0.00000 1.91345 A51 1.98970 0.00000 -0.00000 0.00000 0.00000 1.98970 A52 1.88482 -0.00000 0.00000 0.00000 0.00000 1.88483 A53 1.89581 -0.00000 0.00000 -0.00000 -0.00000 1.89581 A54 1.88815 -0.00000 -0.00000 -0.00001 -0.00001 1.88815 D1 -2.98102 -0.00000 -0.00000 -0.00017 -0.00017 -2.98119 D2 0.14515 -0.00000 -0.00000 -0.00019 -0.00019 0.14496 D3 1.17503 0.00000 -0.00000 -0.00017 -0.00017 1.17486 D4 -1.98199 -0.00000 -0.00000 -0.00019 -0.00019 -1.98218 D5 -0.91435 -0.00000 -0.00000 -0.00017 -0.00018 -0.91453 D6 2.21182 -0.00000 -0.00000 -0.00019 -0.00020 2.21162 D7 -2.74842 0.00000 -0.00000 0.00003 0.00003 -2.74839 D8 -0.52786 0.00000 -0.00000 0.00005 0.00004 -0.52781 D9 1.45531 -0.00000 -0.00000 -0.00000 -0.00000 1.45530 D10 2.88521 -0.00000 0.00000 0.00001 0.00001 2.88523 D11 0.77812 0.00000 0.00000 0.00001 0.00001 0.77813 D12 0.71350 -0.00000 0.00000 -0.00000 -0.00000 0.71350 D13 -1.39359 -0.00000 0.00000 -0.00000 -0.00000 -1.39359 D14 -1.28496 0.00000 0.00000 0.00004 0.00005 -1.28491 D15 2.89113 0.00000 0.00000 0.00004 0.00005 2.89118 D16 3.13508 -0.00000 -0.00000 -0.00005 -0.00006 3.13503 D17 -0.01684 -0.00000 -0.00000 -0.00004 -0.00005 -0.01689 D18 0.00871 -0.00000 -0.00000 -0.00003 -0.00004 0.00868 D19 3.13998 -0.00000 -0.00000 -0.00003 -0.00003 3.13995 D20 -3.13360 0.00000 0.00000 0.00002 0.00002 -3.13358 D21 -0.00337 0.00000 -0.00000 0.00003 0.00003 -0.00334 D22 -0.00783 -0.00000 0.00000 -0.00000 -0.00000 -0.00783 D23 3.12240 0.00000 -0.00000 0.00001 0.00001 3.12241 D24 -0.00499 0.00000 0.00000 0.00004 0.00004 -0.00495 D25 3.10464 -0.00000 -0.00001 -0.00014 -0.00015 3.10449 D26 -3.13624 0.00000 0.00000 0.00003 0.00003 -3.13622 D27 -0.02661 -0.00000 -0.00001 -0.00015 -0.00016 -0.02677 D28 0.00012 -0.00000 -0.00000 0.00000 -0.00000 0.00012 D29 3.11622 -0.00000 -0.00001 -0.00014 -0.00015 3.11607 D30 -3.11487 0.00000 0.00001 0.00015 0.00015 -3.11471 D31 0.00123 -0.00000 -0.00000 0.00001 0.00001 0.00124 D32 2.99563 -0.00000 -0.00002 0.00014 0.00013 2.99576 D33 -0.17471 -0.00001 -0.00002 -0.00002 -0.00004 -0.17475 D34 0.00110 -0.00000 -0.00000 -0.00004 -0.00004 0.00107 D35 -3.13872 -0.00000 -0.00000 -0.00002 -0.00002 -3.13874 D36 -3.10970 0.00000 0.00001 0.00013 0.00014 -3.10956 D37 0.03366 0.00000 0.00001 0.00014 0.00015 0.03381 D38 0.17285 0.00000 0.00003 -0.00002 0.00000 0.17286 D39 -2.99656 -0.00000 0.00002 -0.00017 -0.00015 -2.99672 D40 0.00276 0.00000 0.00000 0.00004 0.00004 0.00280 D41 -3.12737 -0.00000 0.00000 0.00002 0.00003 -3.12735 D42 -3.14061 0.00000 0.00000 0.00002 0.00002 -3.14058 D43 0.01245 0.00000 0.00000 0.00001 0.00001 0.01246 D44 -0.27897 0.00000 -0.00004 0.00003 -0.00001 -0.27898 D45 -2.35237 0.00001 -0.00004 0.00017 0.00013 -2.35224 D46 1.79190 -0.00001 -0.00004 -0.00007 -0.00011 1.79178 D47 0.27968 0.00000 0.00004 -0.00002 0.00002 0.27970 D48 2.35330 -0.00002 0.00004 -0.00022 -0.00018 2.35312 D49 -1.79129 0.00002 0.00004 0.00017 0.00021 -1.79108 D50 0.11957 -0.00000 0.00000 -0.00006 -0.00006 0.11951 D51 2.22738 -0.00000 0.00000 -0.00009 -0.00009 2.22729 D52 -1.98472 -0.00000 0.00000 -0.00007 -0.00007 -1.98479 D53 0.31936 0.00000 -0.00000 0.00006 0.00006 0.31943 D54 2.43479 0.00000 -0.00000 0.00006 0.00006 2.43485 D55 -1.72510 0.00000 -0.00000 0.00006 0.00006 -1.72504 D56 -1.73359 -0.00000 -0.00000 0.00005 0.00005 -1.73354 D57 0.38183 -0.00000 -0.00000 0.00005 0.00005 0.38188 D58 2.50513 -0.00000 -0.00000 0.00005 0.00004 2.50518 D59 2.40029 0.00000 -0.00000 0.00008 0.00008 2.40037 D60 -1.76747 0.00000 -0.00000 0.00008 0.00008 -1.76739 D61 0.35583 0.00000 -0.00000 0.00008 0.00007 0.35590 D62 -0.61562 -0.00000 0.00000 -0.00004 -0.00004 -0.61566 D63 1.52160 -0.00000 0.00000 -0.00004 -0.00004 1.52156 D64 -2.75680 0.00000 0.00000 -0.00002 -0.00002 -2.75682 D65 -0.61958 0.00000 0.00000 -0.00002 -0.00002 -0.61960 D66 1.44361 0.00000 0.00000 -0.00003 -0.00003 1.44358 D67 -2.70235 -0.00000 0.00000 -0.00003 -0.00003 -2.70238 D68 3.10225 0.00000 -0.00000 0.00006 0.00006 3.10231 D69 -1.12882 0.00000 -0.00000 0.00006 0.00006 -1.12875 D70 0.99060 0.00000 -0.00000 0.00005 0.00005 0.99065 D71 1.10832 0.00000 0.00000 0.00005 0.00005 1.10837 D72 -3.12275 0.00000 0.00000 0.00006 0.00006 -3.12269 D73 -1.00333 0.00000 -0.00000 0.00005 0.00005 -1.00328 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000619 0.001800 YES RMS Displacement 0.000151 0.001200 YES Predicted change in Energy=-3.485253D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5077 -DE/DX = 0.0 ! ! R2 R(1,16) 1.4419 -DE/DX = 0.0 ! ! R3 R(1,19) 1.4607 -DE/DX = 0.0 ! ! R4 R(1,28) 1.0995 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4084 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3896 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3726 -DE/DX = 0.0 ! ! R8 R(3,15) 1.0826 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3883 -DE/DX = 0.0 ! ! R10 R(4,12) 1.3759 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3736 -DE/DX = 0.0 ! ! R12 R(5,10) 1.3755 -DE/DX = 0.0 ! ! R13 R(6,7) 1.404 -DE/DX = 0.0 ! ! R14 R(6,9) 1.082 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0807 -DE/DX = 0.0 ! ! R16 R(10,11) 1.4319 -DE/DX = 0.0001 ! ! R17 R(11,12) 1.4322 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0891 -DE/DX = 0.0 ! ! R19 R(11,14) 1.0963 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4317 -DE/DX = 0.0 ! ! R21 R(17,18) 1.5503 -DE/DX = 0.0 ! ! R22 R(17,26) 1.0928 -DE/DX = 0.0 ! ! R23 R(17,27) 1.0937 -DE/DX = 0.0 ! ! R24 R(18,19) 1.4693 -DE/DX = 0.0 ! ! R25 R(18,24) 1.089 -DE/DX = 0.0 ! ! R26 R(18,25) 1.0927 -DE/DX = 0.0 ! ! R27 R(19,20) 1.4689 -DE/DX = 0.0 ! ! R28 R(20,21) 1.0908 -DE/DX = 0.0 ! ! R29 R(20,22) 1.0887 -DE/DX = 0.0 ! ! R30 R(20,23) 1.0985 -DE/DX = 0.0 ! ! A1 A(2,1,16) 111.327 -DE/DX = 0.0 ! ! A2 A(2,1,19) 115.9428 -DE/DX = 0.0 ! ! A3 A(2,1,28) 108.8159 -DE/DX = 0.0 ! ! A4 A(16,1,19) 106.4539 -DE/DX = 0.0 ! ! A5 A(16,1,28) 107.5916 -DE/DX = 0.0 ! ! A6 A(19,1,28) 106.3072 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.8532 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.6872 -DE/DX = 0.0 ! ! A9 A(3,2,7) 120.4536 -DE/DX = 0.0 ! ! A10 A(2,3,4) 117.2473 -DE/DX = 0.0 ! ! A11 A(2,3,15) 121.3262 -DE/DX = 0.0 ! ! A12 A(4,3,15) 121.4239 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.0686 -DE/DX = 0.0 ! ! A14 A(3,4,12) 128.3391 -DE/DX = 0.0 ! ! A15 A(5,4,12) 109.5716 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.6526 -DE/DX = 0.0 ! ! A17 A(4,5,10) 109.607 -DE/DX = 0.0 ! ! A18 A(6,5,10) 128.7213 -DE/DX = 0.0 ! ! A19 A(5,6,7) 117.0369 -DE/DX = 0.0 ! ! A20 A(5,6,9) 121.4564 -DE/DX = 0.0 ! ! A21 A(7,6,9) 121.5066 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.5393 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.8093 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.6482 -DE/DX = 0.0 ! ! A25 A(5,10,11) 105.2839 -DE/DX = 0.0 ! ! A26 A(10,11,12) 107.5679 -DE/DX = 0.0 ! ! A27 A(10,11,13) 109.4443 -DE/DX = 0.0 ! ! A28 A(10,11,14) 109.3541 -DE/DX = 0.0 ! ! A29 A(12,11,13) 109.4249 -DE/DX = 0.0 ! ! A30 A(12,11,14) 109.3454 -DE/DX = 0.0 ! ! A31 A(13,11,14) 111.615 -DE/DX = 0.0 ! ! A32 A(4,12,11) 105.271 -DE/DX = 0.0 ! ! A33 A(1,16,17) 107.0677 -DE/DX = 0.0 ! ! A34 A(16,17,18) 104.7076 -DE/DX = 0.0 ! ! A35 A(16,17,26) 108.296 -DE/DX = 0.0 ! ! A36 A(16,17,27) 110.0324 -DE/DX = 0.0 ! ! A37 A(18,17,26) 112.9604 -DE/DX = 0.0 ! ! A38 A(18,17,27) 112.0335 -DE/DX = 0.0 ! ! A39 A(26,17,27) 108.6836 -DE/DX = 0.0 ! ! A40 A(17,18,19) 104.4926 -DE/DX = 0.0 ! ! A41 A(17,18,24) 113.4037 -DE/DX = 0.0 ! ! A42 A(17,18,25) 110.3304 -DE/DX = 0.0 ! ! A43 A(19,18,24) 111.1582 -DE/DX = 0.0 ! ! A44 A(19,18,25) 109.0975 -DE/DX = 0.0 ! ! A45 A(24,18,25) 108.2784 -DE/DX = 0.0 ! ! A46 A(1,19,18) 100.8413 -DE/DX = 0.0 ! ! A47 A(1,19,20) 114.6424 -DE/DX = 0.0 ! ! A48 A(18,19,20) 112.1918 -DE/DX = 0.0 ! ! A49 A(19,20,21) 108.2491 -DE/DX = 0.0 ! ! A50 A(19,20,22) 109.6326 -DE/DX = 0.0 ! ! A51 A(19,20,23) 114.0013 -DE/DX = 0.0 ! ! A52 A(21,20,22) 107.9925 -DE/DX = 0.0 ! ! A53 A(21,20,23) 108.6219 -DE/DX = 0.0 ! ! A54 A(22,20,23) 108.1833 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) -170.7998 -DE/DX = 0.0 ! ! D2 D(16,1,2,7) 8.3164 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 67.3242 -DE/DX = 0.0 ! ! D4 D(19,1,2,7) -113.5596 -DE/DX = 0.0 ! ! D5 D(28,1,2,3) -52.3885 -DE/DX = 0.0 ! ! D6 D(28,1,2,7) 126.7277 -DE/DX = 0.0 ! ! D7 D(2,1,16,17) -157.4726 -DE/DX = 0.0 ! ! D8 D(19,1,16,17) -30.244 -DE/DX = 0.0 ! ! D9 D(28,1,16,17) 83.383 -DE/DX = 0.0 ! ! D10 D(2,1,19,18) 165.3106 -DE/DX = 0.0 ! ! D11 D(2,1,19,20) 44.583 -DE/DX = 0.0 ! ! D12 D(16,1,19,18) 40.8807 -DE/DX = 0.0 ! ! D13 D(16,1,19,20) -79.8469 -DE/DX = 0.0 ! ! D14 D(28,1,19,18) -73.6228 -DE/DX = 0.0 ! ! D15 D(28,1,19,20) 165.6496 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 179.6269 -DE/DX = 0.0 ! ! D17 D(1,2,3,15) -0.965 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) 0.4993 -DE/DX = 0.0 ! ! D19 D(7,2,3,15) 179.9074 -DE/DX = 0.0 ! ! D20 D(1,2,7,6) -179.5419 -DE/DX = 0.0 ! ! D21 D(1,2,7,8) -0.1933 -DE/DX = 0.0 ! ! D22 D(3,2,7,6) -0.4484 -DE/DX = 0.0 ! ! D23 D(3,2,7,8) 178.9003 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) -0.2861 -DE/DX = 0.0 ! ! D25 D(2,3,4,12) 177.8829 -DE/DX = 0.0 ! ! D26 D(15,3,4,5) -179.6936 -DE/DX = 0.0 ! ! D27 D(15,3,4,12) -1.5246 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 0.0071 -DE/DX = 0.0 ! ! D29 D(3,4,5,10) 178.5462 -DE/DX = 0.0 ! ! D30 D(12,4,5,6) -178.4687 -DE/DX = 0.0 ! ! D31 D(12,4,5,10) 0.0704 -DE/DX = 0.0 ! ! D32 D(3,4,12,11) 171.6369 -DE/DX = 0.0 ! ! D33 D(5,4,12,11) -10.0099 -DE/DX = 0.0 ! ! D34 D(4,5,6,7) 0.0633 -DE/DX = 0.0 ! ! D35 D(4,5,6,9) -179.8353 -DE/DX = 0.0 ! ! D36 D(10,5,6,7) -178.1727 -DE/DX = 0.0 ! ! D37 D(10,5,6,9) 1.9287 -DE/DX = 0.0 ! ! D38 D(4,5,10,11) 9.9036 -DE/DX = 0.0 ! ! D39 D(6,5,10,11) -171.6904 -DE/DX = 0.0 ! ! D40 D(5,6,7,2) 0.1579 -DE/DX = 0.0 ! ! D41 D(5,6,7,8) -179.1854 -DE/DX = 0.0 ! ! D42 D(9,6,7,2) -179.9435 -DE/DX = 0.0 ! ! D43 D(9,6,7,8) 0.7132 -DE/DX = 0.0 ! ! D44 D(5,10,11,12) -15.984 -DE/DX = 0.0 ! ! D45 D(5,10,11,13) -134.7811 -DE/DX = 0.0 ! ! D46 D(5,10,11,14) 102.6681 -DE/DX = 0.0 ! ! D47 D(10,11,12,4) 16.0245 -DE/DX = 0.0 ! ! D48 D(13,11,12,4) 134.834 -DE/DX = 0.0 ! ! D49 D(14,11,12,4) -102.6332 -DE/DX = 0.0 ! ! D50 D(1,16,17,18) 6.8508 -DE/DX = 0.0 ! ! D51 D(1,16,17,26) 127.6195 -DE/DX = 0.0 ! ! D52 D(1,16,17,27) -113.7159 -DE/DX = 0.0 ! ! D53 D(16,17,18,19) 18.2982 -DE/DX = 0.0 ! ! D54 D(16,17,18,24) 139.5032 -DE/DX = 0.0 ! ! D55 D(16,17,18,25) -98.8407 -DE/DX = 0.0 ! ! D56 D(26,17,18,19) -99.3275 -DE/DX = 0.0 ! ! D57 D(26,17,18,24) 21.8775 -DE/DX = 0.0 ! ! D58 D(26,17,18,25) 143.5336 -DE/DX = 0.0 ! ! D59 D(27,17,18,19) 137.5265 -DE/DX = 0.0 ! ! D60 D(27,17,18,24) -101.2685 -DE/DX = 0.0 ! ! D61 D(27,17,18,25) 20.3876 -DE/DX = 0.0 ! ! D62 D(17,18,19,1) -35.2723 -DE/DX = 0.0 ! ! D63 D(17,18,19,20) 87.1812 -DE/DX = 0.0 ! ! D64 D(24,18,19,1) -157.9531 -DE/DX = 0.0 ! ! D65 D(24,18,19,20) -35.4996 -DE/DX = 0.0 ! ! D66 D(25,18,19,1) 82.713 -DE/DX = 0.0 ! ! D67 D(25,18,19,20) -154.8334 -DE/DX = 0.0 ! ! D68 D(1,19,20,21) 177.746 -DE/DX = 0.0 ! ! D69 D(1,19,20,22) -64.6764 -DE/DX = 0.0 ! ! D70 D(1,19,20,23) 56.7572 -DE/DX = 0.0 ! ! D71 D(18,19,20,21) 63.5022 -DE/DX = 0.0 ! ! D72 D(18,19,20,22) -178.9202 -DE/DX = 0.0 ! ! D73 D(18,19,20,23) -57.4866 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003469 -0.006156 0.006893 2 6 0 0.003744 -0.015418 1.514578 3 6 0 1.249073 -0.015968 2.172365 4 6 0 1.234797 -0.016494 3.544938 5 6 0 0.050772 -0.010620 4.269746 6 6 0 -1.174468 -0.004086 3.648822 7 6 0 -1.178450 -0.004981 2.244786 8 1 0 -2.118979 0.013352 1.712853 9 1 0 -2.095353 0.003135 4.216898 10 8 0 0.333217 -0.045563 5.615530 11 6 0 1.746572 0.163893 5.710147 12 8 0 2.304342 -0.056951 4.409612 13 1 0 2.172700 -0.550531 6.413097 14 1 0 1.940814 1.198092 6.017784 15 1 0 2.178681 -0.025527 1.617557 16 8 0 -1.323058 0.208083 -0.515945 17 6 0 -1.338185 -0.312320 -1.849625 18 6 0 0.035095 -1.012586 -2.014483 19 7 0 0.513141 -1.212786 -0.639659 20 6 0 0.024731 -2.471052 -0.060135 21 1 0 0.434795 -3.297195 -0.642494 22 1 0 0.386830 -2.567844 0.962055 23 1 0 -1.070002 -2.561242 -0.046003 24 1 0 -0.023152 -1.957895 -2.551945 25 1 0 0.733017 -0.359668 -2.544139 26 1 0 -2.181557 -1.001360 -1.939452 27 1 0 -1.472610 0.501452 -2.567800 28 1 0 0.636243 0.822204 -0.342750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507713 0.000000 3 C 2.498177 1.408377 0.000000 4 C 3.746202 2.374416 1.372647 0.000000 5 C 4.263118 2.755574 2.415567 1.388271 0.000000 6 C 3.827687 2.437890 2.837889 2.411535 1.373609 7 C 2.530830 1.389567 2.428628 2.741220 2.368857 8 H 2.723135 2.132157 3.399380 3.821680 3.353521 9 H 4.704177 3.421854 3.919906 3.397324 2.146819 10 O 5.618460 4.114276 3.563012 2.258549 1.375547 11 C 5.966107 4.546691 3.577117 2.232171 2.231804 12 O 4.967950 3.698066 2.473974 1.375945 2.258382 13 H 6.785378 5.383883 4.372946 3.064506 3.063990 14 H 6.429177 5.050120 4.091417 2.844055 2.844096 15 H 2.706687 2.177397 1.082624 2.146112 3.400342 16 O 1.441851 2.435854 3.727340 4.804563 4.983782 17 C 2.310937 3.634114 4.791464 5.984066 6.282271 18 C 2.258288 3.667370 4.471765 5.773963 6.363625 19 N 1.460737 2.516727 3.143477 4.411661 5.075554 20 C 2.465899 2.917241 3.537019 4.526108 4.980188 21 H 3.382113 3.950801 4.399197 5.379367 5.922766 22 H 2.760715 2.639492 2.953030 3.728232 4.194419 23 H 2.771931 3.173257 4.096057 4.968168 5.136876 24 H 3.218330 4.506723 5.263909 6.521001 7.094563 25 H 2.676747 4.138059 4.757084 6.119347 6.856845 26 H 3.090798 4.204515 5.444929 6.536051 6.672256 27 H 3.010900 4.371795 5.490395 6.705511 7.023884 28 H 1.099470 2.133386 2.721010 4.021915 4.723505 6 7 8 9 10 6 C 0.000000 7 C 1.404041 0.000000 8 H 2.154155 1.080687 0.000000 9 H 1.082031 2.174857 2.504178 0.000000 10 O 2.478462 3.694414 4.609515 2.802944 0.000000 11 C 3.579072 4.537951 5.562690 4.125049 1.431921 12 O 3.561420 4.101099 5.181045 4.404324 2.310780 13 H 4.375312 5.376118 6.389739 4.831781 2.067560 14 H 4.094166 5.041102 6.034730 4.578401 2.071921 15 H 3.920472 3.415284 4.298892 5.002476 4.403400 16 O 4.172814 2.772714 2.374647 4.799817 6.356302 17 C 5.509512 4.109036 3.661550 6.121725 7.654625 18 C 5.878192 4.541953 4.425564 6.663378 7.696825 19 N 4.764457 3.555320 3.737082 5.645251 6.365703 20 C 4.613064 3.583547 3.729777 5.376743 6.179913 21 H 5.643553 4.666650 4.798869 6.395899 7.053106 22 H 4.028551 3.265543 3.674963 4.833753 5.293355 23 H 4.494629 3.434231 3.289750 5.079340 6.352214 24 H 6.602454 5.306337 5.144589 7.345535 8.395931 25 H 6.489815 5.168492 5.137607 7.337774 8.175494 26 H 5.765205 4.416656 3.791159 6.238356 8.019688 27 H 6.244265 4.848092 4.356607 6.831417 8.398043 28 H 4.460278 3.266908 3.531429 5.378000 6.028760 11 12 13 14 15 11 C 0.000000 12 O 1.432227 0.000000 13 H 1.089094 2.067584 0.000000 14 H 1.096330 2.072077 1.807686 0.000000 15 H 4.119696 2.795058 4.824196 4.573382 0.000000 16 O 6.941816 6.122857 7.797913 7.370386 4.107138 17 C 8.178793 7.246465 8.980848 8.656171 4.946912 18 C 7.998949 6.879805 8.706719 8.546121 4.331393 19 N 6.613369 5.480829 7.275582 7.223028 3.046084 20 C 6.572962 5.568046 7.085541 7.353576 3.665343 21 H 7.352275 6.286347 7.768259 8.175268 4.341979 22 H 5.644082 4.676225 6.080521 6.492883 3.178646 23 H 6.963671 6.124555 7.501869 7.743844 4.444234 24 H 8.711836 7.582486 9.336724 9.341181 5.095769 25 H 8.332746 7.135499 9.074205 8.785892 4.418292 26 H 8.677810 7.831080 9.430158 9.227629 5.711062 27 H 8.888278 7.953707 9.749434 9.265475 5.579143 28 H 6.189005 5.112770 7.063043 6.503814 2.634496 16 17 18 19 20 16 O 0.000000 17 C 1.431695 0.000000 18 C 2.362251 1.550306 0.000000 19 N 2.325039 2.387941 1.469268 0.000000 20 C 3.033491 3.117681 2.438587 1.468885 0.000000 21 H 3.923397 3.675609 2.694727 2.085883 1.090783 22 H 3.579662 3.996075 3.376733 2.101815 1.088741 23 H 2.820292 2.895276 2.737606 2.162661 1.098533 24 H 3.244459 2.220468 1.088975 2.121234 2.544551 25 H 2.943358 2.185056 1.092673 2.098380 3.336149 26 H 2.055759 1.092758 2.217949 2.999260 3.249544 27 H 2.078110 1.093650 2.207180 3.255695 4.167277 28 H 2.060583 2.730601 2.553924 2.060217 3.361451 21 22 23 24 25 21 H 0.000000 22 H 1.763188 0.000000 23 H 1.778158 1.771605 0.000000 24 H 2.376856 3.590031 2.782026 0.000000 25 H 3.512016 4.158039 3.786620 1.768101 0.000000 26 H 3.714600 4.179621 2.693313 2.439019 3.045021 27 H 4.666339 5.033684 3.987687 2.854744 2.367885 28 H 4.135200 3.641038 3.800926 3.611688 2.500460 26 27 28 26 H 0.000000 27 H 1.776477 0.000000 28 H 3.716831 3.082367 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 -1.705421 -0.076351 -0.647627 2 6 0 -0.257597 0.204493 -0.334368 3 6 0 0.675929 -0.826046 -0.558075 4 6 0 1.991543 -0.554340 -0.276126 5 6 0 2.402337 0.681638 0.204400 6 6 0 1.509898 1.702445 0.424190 7 6 0 0.159437 1.441272 0.142451 8 1 0 -0.576992 2.218775 0.287524 9 1 0 1.833930 2.665417 0.796319 10 8 0 3.759437 0.662092 0.428068 11 6 0 4.220373 -0.562163 -0.154285 12 8 0 3.076038 -1.395909 -0.370243 13 1 0 4.903890 -1.056538 0.534571 14 1 0 4.700869 -0.348608 -1.116291 15 1 0 0.366448 -1.795363 -0.927834 16 8 0 -2.500429 1.124231 -0.573472 17 6 0 -3.855202 0.718049 -0.351309 18 6 0 -3.774574 -0.813188 -0.122703 19 7 0 -2.364243 -1.062198 0.205492 20 6 0 -2.093176 -0.908627 1.640957 21 1 0 -2.663708 -1.666570 2.179311 22 1 0 -1.036035 -1.083055 1.834311 23 1 0 -2.356583 0.079490 2.042225 24 1 0 -4.431186 -1.167259 0.670619 25 1 0 -4.027674 -1.348017 -1.041306 26 1 0 -4.237487 1.259240 0.517651 27 1 0 -4.469509 0.971413 -1.219932 28 1 0 -1.777906 -0.459935 -1.675461 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7606007 0.3201325 0.2965492 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17286 -19.17278 -19.12474 -14.31459 -10.29493 Alpha occ. eigenvalues -- -10.24992 -10.23663 -10.23564 -10.21751 -10.20101 Alpha occ. eigenvalues -- -10.18621 -10.18384 -10.18093 -10.18060 -10.17255 Alpha occ. eigenvalues -- -1.13385 -1.05102 -1.04219 -0.91428 -0.86983 Alpha occ. eigenvalues -- -0.78940 -0.76158 -0.74306 -0.71203 -0.68027 Alpha occ. eigenvalues -- -0.63909 -0.63221 -0.61097 -0.58766 -0.53108 Alpha occ. eigenvalues -- -0.52882 -0.52481 -0.51498 -0.49751 -0.47755 Alpha occ. eigenvalues -- -0.46977 -0.45389 -0.45066 -0.43775 -0.41518 Alpha occ. eigenvalues -- -0.41169 -0.40468 -0.40041 -0.39521 -0.38492 Alpha occ. eigenvalues -- -0.37402 -0.36819 -0.36280 -0.35389 -0.33398 Alpha occ. eigenvalues -- -0.31851 -0.26714 -0.25205 -0.23941 -0.21706 Alpha virt. eigenvalues -- -0.01966 -0.00366 0.00049 0.00933 0.01903 Alpha virt. eigenvalues -- 0.02160 0.02467 0.03083 0.03622 0.03879 Alpha virt. eigenvalues -- 0.04009 0.05003 0.05330 0.05766 0.06505 Alpha virt. eigenvalues -- 0.06882 0.08026 0.08415 0.08568 0.09470 Alpha virt. eigenvalues -- 0.09938 0.10334 0.11076 0.11898 0.12127 Alpha virt. eigenvalues -- 0.12444 0.13060 0.13520 0.13764 0.14119 Alpha virt. eigenvalues -- 0.14279 0.14846 0.14992 0.15417 0.16273 Alpha virt. eigenvalues -- 0.16770 0.17129 0.17631 0.17826 0.17957 Alpha virt. eigenvalues -- 0.18492 0.18860 0.19615 0.19738 0.20009 Alpha virt. eigenvalues -- 0.20256 0.20828 0.21044 0.21629 0.22075 Alpha virt. eigenvalues -- 0.22358 0.23182 0.23680 0.23901 0.24490 Alpha virt. eigenvalues -- 0.24787 0.24917 0.25463 0.25955 0.26408 Alpha virt. eigenvalues -- 0.26909 0.27377 0.27499 0.28244 0.28332 Alpha virt. eigenvalues -- 0.28991 0.29449 0.29748 0.30164 0.30622 Alpha virt. eigenvalues -- 0.30930 0.31039 0.31580 0.31935 0.32541 Alpha virt. eigenvalues -- 0.33220 0.33578 0.34903 0.35402 0.35845 Alpha virt. eigenvalues -- 0.36809 0.36965 0.37847 0.38857 0.39409 Alpha virt. eigenvalues -- 0.41126 0.42403 0.43001 0.43313 0.44813 Alpha virt. eigenvalues -- 0.45755 0.46253 0.46979 0.48171 0.48759 Alpha virt. eigenvalues -- 0.49608 0.51310 0.51570 0.52217 0.52925 Alpha virt. eigenvalues -- 0.54317 0.54474 0.55359 0.56818 0.57767 Alpha virt. eigenvalues -- 0.58284 0.58480 0.59257 0.60320 0.61055 Alpha virt. eigenvalues -- 0.61201 0.62067 0.62322 0.63612 0.64034 Alpha virt. eigenvalues -- 0.64245 0.65015 0.66213 0.66555 0.66757 Alpha virt. eigenvalues -- 0.67503 0.67667 0.68443 0.68939 0.69572 Alpha virt. eigenvalues -- 0.70075 0.71125 0.71893 0.72367 0.72681 Alpha virt. eigenvalues -- 0.73200 0.74398 0.74618 0.75222 0.76894 Alpha virt. eigenvalues -- 0.78124 0.78697 0.80032 0.80213 0.80628 Alpha virt. eigenvalues -- 0.81881 0.84083 0.84659 0.85413 0.86091 Alpha virt. eigenvalues -- 0.86913 0.87943 0.89008 0.89741 0.91042 Alpha virt. eigenvalues -- 0.93353 0.94097 0.94312 0.95196 0.96530 Alpha virt. eigenvalues -- 0.97619 0.98667 1.00380 1.00564 1.01934 Alpha virt. eigenvalues -- 1.03321 1.03595 1.04827 1.05804 1.07984 Alpha virt. eigenvalues -- 1.09037 1.09857 1.10825 1.11609 1.12666 Alpha virt. eigenvalues -- 1.13239 1.14805 1.15975 1.17013 1.17938 Alpha virt. eigenvalues -- 1.18710 1.19791 1.20146 1.20690 1.21301 Alpha virt. eigenvalues -- 1.21656 1.23488 1.24094 1.24935 1.26525 Alpha virt. eigenvalues -- 1.27170 1.29857 1.29969 1.31231 1.32003 Alpha virt. eigenvalues -- 1.32696 1.33040 1.34793 1.35508 1.36216 Alpha virt. eigenvalues -- 1.37551 1.39271 1.39830 1.42070 1.42690 Alpha virt. eigenvalues -- 1.45828 1.46250 1.46449 1.48017 1.50210 Alpha virt. eigenvalues -- 1.52387 1.52859 1.54668 1.55903 1.57282 Alpha virt. eigenvalues -- 1.59784 1.60421 1.61250 1.63324 1.65162 Alpha virt. eigenvalues -- 1.66756 1.67976 1.71271 1.72305 1.73526 Alpha virt. eigenvalues -- 1.74846 1.75668 1.76261 1.77706 1.80127 Alpha virt. eigenvalues -- 1.80997 1.81538 1.83446 1.84624 1.86855 Alpha virt. eigenvalues -- 1.87222 1.87937 1.88700 1.91664 1.93871 Alpha virt. eigenvalues -- 1.94915 1.97790 1.98596 1.98892 2.00489 Alpha virt. eigenvalues -- 2.02339 2.04665 2.05890 2.11044 2.13530 Alpha virt. eigenvalues -- 2.14012 2.19756 2.20095 2.20444 2.22122 Alpha virt. eigenvalues -- 2.22864 2.24317 2.25043 2.26420 2.29679 Alpha virt. eigenvalues -- 2.30784 2.32610 2.32809 2.34283 2.36662 Alpha virt. eigenvalues -- 2.38096 2.39140 2.40648 2.41046 2.41914 Alpha virt. eigenvalues -- 2.44179 2.47016 2.48105 2.51047 2.51219 Alpha virt. eigenvalues -- 2.53135 2.56330 2.57261 2.61645 2.62281 Alpha virt. eigenvalues -- 2.64294 2.64323 2.67896 2.69974 2.73124 Alpha virt. eigenvalues -- 2.74335 2.76142 2.78484 2.79848 2.81498 Alpha virt. eigenvalues -- 2.82543 2.87049 2.87868 2.90604 2.90678 Alpha virt. eigenvalues -- 2.91665 2.93103 2.94950 2.97215 3.00515 Alpha virt. eigenvalues -- 3.01724 3.05977 3.08126 3.09778 3.12963 Alpha virt. eigenvalues -- 3.13457 3.17792 3.19356 3.19930 3.21953 Alpha virt. eigenvalues -- 3.24500 3.25583 3.26704 3.28290 3.30545 Alpha virt. eigenvalues -- 3.31209 3.31911 3.33141 3.34655 3.35524 Alpha virt. eigenvalues -- 3.36445 3.37885 3.39537 3.40732 3.41191 Alpha virt. eigenvalues -- 3.42127 3.42893 3.43738 3.46261 3.47658 Alpha virt. eigenvalues -- 3.49026 3.50047 3.50922 3.53116 3.54386 Alpha virt. eigenvalues -- 3.55316 3.56267 3.56897 3.58996 3.59693 Alpha virt. eigenvalues -- 3.61046 3.63076 3.63417 3.65265 3.65759 Alpha virt. eigenvalues -- 3.67487 3.68113 3.68501 3.70541 3.72356 Alpha virt. eigenvalues -- 3.73474 3.74322 3.76519 3.77590 3.79055 Alpha virt. eigenvalues -- 3.81265 3.82390 3.83870 3.85881 3.87960 Alpha virt. eigenvalues -- 3.89412 3.91887 3.94148 3.95150 4.00648 Alpha virt. eigenvalues -- 4.01103 4.03156 4.07323 4.09784 4.12874 Alpha virt. eigenvalues -- 4.15725 4.18124 4.19406 4.21103 4.22061 Alpha virt. eigenvalues -- 4.24757 4.27265 4.32212 4.37494 4.43295 Alpha virt. eigenvalues -- 4.47157 4.50842 4.66016 4.78629 4.81109 Alpha virt. eigenvalues -- 4.92057 5.02908 5.04811 5.07060 5.14716 Alpha virt. eigenvalues -- 5.25384 5.28480 5.32917 5.36527 5.41795 Alpha virt. eigenvalues -- 5.44373 5.55064 5.57497 5.63086 5.68882 Alpha virt. eigenvalues -- 5.74397 5.94262 6.95947 6.97124 7.00848 Alpha virt. eigenvalues -- 7.06465 7.08798 7.10353 7.12166 7.13610 Alpha virt. eigenvalues -- 7.16223 7.28013 7.32023 7.35041 7.45117 Alpha virt. eigenvalues -- 7.53001 7.54149 23.69665 23.90715 23.92503 Alpha virt. eigenvalues -- 23.96909 24.03859 24.05982 24.08078 24.12484 Alpha virt. eigenvalues -- 24.14984 24.24072 24.27884 35.60980 50.01997 Alpha virt. eigenvalues -- 50.05964 50.09982 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.477628 -2.279055 -1.536642 0.574746 -0.334358 0.683206 2 C -2.279055 10.638198 1.895552 -1.438416 -2.085132 0.808951 3 C -1.536642 1.895552 8.359880 0.717747 -0.969636 -1.007752 4 C 0.574746 -1.438416 0.717747 8.173550 -0.219318 -1.450752 5 C -0.334358 -2.085132 -0.969636 -0.219318 9.911932 -2.213880 6 C 0.683206 0.808951 -1.007752 -1.450752 -2.213880 12.770463 7 C -0.035037 -1.637947 -1.254782 -0.949537 1.158797 -2.849121 8 H 0.006108 -0.049763 0.005708 0.000921 0.024777 -0.118327 9 H 0.007053 0.058380 -0.005905 -0.023581 -0.113243 0.550288 10 O -0.002931 -0.084344 0.109412 0.318844 0.373580 -0.933686 11 C 0.024659 -0.066707 0.033812 -0.039010 -0.133125 -0.190737 12 O 0.035349 -0.077976 -0.397988 0.128263 0.178069 0.059416 13 H -0.000779 -0.008530 0.019744 0.029766 -0.015109 -0.032809 14 H 0.000909 0.012766 -0.017740 -0.021346 0.013284 0.052362 15 H -0.035992 -0.020158 0.422212 -0.047782 -0.003612 -0.021082 16 O 0.152496 -0.077797 0.043532 0.012641 0.017848 0.094777 17 C -0.515543 0.023781 -0.127919 -0.037823 0.029637 0.022172 18 C 0.199545 -0.102354 0.093011 0.058500 -0.011084 -0.003647 19 N 0.082376 0.023907 0.161689 0.021357 0.005523 0.021258 20 C -0.075608 -0.000084 -0.049536 -0.017540 -0.005533 0.019974 21 H 0.011682 0.001257 0.006604 0.001718 -0.000316 -0.000075 22 H -0.005015 -0.000091 0.015755 0.011041 0.008414 -0.008793 23 H -0.031078 -0.021097 -0.016101 -0.007587 -0.000463 0.008616 24 H 0.007925 0.013468 -0.003270 -0.000753 0.000311 -0.000759 25 H 0.054940 -0.011083 0.009242 0.002174 0.000226 -0.000923 26 H 0.024937 0.008487 0.008094 -0.000046 -0.000538 -0.004576 27 H -0.001905 -0.015837 -0.009974 -0.000074 0.000365 0.002076 28 H 0.559655 -0.133168 -0.084019 -0.000027 -0.003460 0.019723 7 8 9 10 11 12 1 C -0.035037 0.006108 0.007053 -0.002931 0.024659 0.035349 2 C -1.637947 -0.049763 0.058380 -0.084344 -0.066707 -0.077976 3 C -1.254782 0.005708 -0.005905 0.109412 0.033812 -0.397988 4 C -0.949537 0.000921 -0.023581 0.318844 -0.039010 0.128263 5 C 1.158797 0.024777 -0.113243 0.373580 -0.133125 0.178069 6 C -2.849121 -0.118327 0.550288 -0.933686 -0.190737 0.059416 7 C 11.450632 0.485750 -0.129888 0.100257 0.101814 0.028188 8 H 0.485750 0.543726 -0.004684 -0.000470 0.000539 0.000198 9 H -0.129888 -0.004684 0.566119 -0.001035 -0.001536 0.000020 10 O 0.100257 -0.000470 -0.001035 8.456975 0.268330 -0.027231 11 C 0.101814 0.000539 -0.001536 0.268330 4.734255 0.220199 12 O 0.028188 0.000198 0.000020 -0.027231 0.220199 8.429813 13 H 0.003894 -0.000001 -0.000002 -0.040690 0.430161 -0.044539 14 H -0.007393 -0.000001 -0.000008 -0.066976 0.421374 -0.062774 15 H 0.044509 -0.000365 0.000106 -0.000014 0.002936 -0.002084 16 O -0.061876 -0.004282 0.000063 0.000021 0.000030 -0.000013 17 C 0.239649 -0.003777 0.000115 -0.000022 0.000296 0.000022 18 C -0.220648 0.001342 -0.000056 0.000032 -0.000165 0.000216 19 N -0.183061 0.000527 0.000090 -0.000107 -0.001156 0.000141 20 C 0.029161 -0.002779 0.000224 -0.000193 0.000801 -0.000473 21 H -0.005329 -0.000020 -0.000000 -0.000001 -0.000034 -0.000002 22 H -0.007701 0.000054 -0.000008 0.000003 0.000422 -0.000036 23 H 0.025175 -0.000421 0.000007 0.000004 -0.000058 -0.000002 24 H 0.004018 -0.000005 0.000000 -0.000000 0.000001 0.000000 25 H -0.004878 0.000008 -0.000000 -0.000000 0.000004 0.000001 26 H -0.013649 0.000307 -0.000001 -0.000000 -0.000007 0.000000 27 H 0.019295 -0.000123 0.000000 -0.000000 0.000005 -0.000000 28 H 0.058553 -0.000279 0.000031 -0.000033 0.000010 -0.000082 13 14 15 16 17 18 1 C -0.000779 0.000909 -0.035992 0.152496 -0.515543 0.199545 2 C -0.008530 0.012766 -0.020158 -0.077797 0.023781 -0.102354 3 C 0.019744 -0.017740 0.422212 0.043532 -0.127919 0.093011 4 C 0.029766 -0.021346 -0.047782 0.012641 -0.037823 0.058500 5 C -0.015109 0.013284 -0.003612 0.017848 0.029637 -0.011084 6 C -0.032809 0.052362 -0.021082 0.094777 0.022172 -0.003647 7 C 0.003894 -0.007393 0.044509 -0.061876 0.239649 -0.220648 8 H -0.000001 -0.000001 -0.000365 -0.004282 -0.003777 0.001342 9 H -0.000002 -0.000008 0.000106 0.000063 0.000115 -0.000056 10 O -0.040690 -0.066976 -0.000014 0.000021 -0.000022 0.000032 11 C 0.430161 0.421374 0.002936 0.000030 0.000296 -0.000165 12 O -0.044539 -0.062774 -0.002084 -0.000013 0.000022 0.000216 13 H 0.596038 -0.063906 -0.000031 0.000000 0.000007 0.000002 14 H -0.063906 0.621962 0.000041 -0.000000 -0.000013 -0.000005 15 H -0.000031 0.000041 0.545405 0.000549 0.000209 -0.001160 16 O 0.000000 -0.000000 0.000549 8.303832 0.204649 -0.078370 17 C 0.000007 -0.000013 0.000209 0.204649 5.322993 -0.131507 18 C 0.000002 -0.000005 -0.001160 -0.078370 -0.131507 5.500176 19 N 0.000001 -0.000003 0.003813 -0.046464 0.027708 0.267415 20 C -0.000032 0.000018 0.000849 0.004978 0.031957 -0.139407 21 H -0.000000 0.000000 -0.000022 -0.001159 -0.004862 0.000155 22 H 0.000000 -0.000000 0.000088 -0.000801 -0.004885 0.006949 23 H 0.000000 -0.000000 0.000042 0.007963 0.029122 -0.014897 24 H 0.000000 -0.000000 0.000017 0.007623 -0.041842 0.424623 25 H 0.000000 -0.000000 -0.000026 -0.012922 -0.090753 0.446714 26 H -0.000000 0.000000 -0.000005 -0.070249 0.404581 -0.017998 27 H 0.000000 -0.000000 0.000009 -0.048345 0.471203 -0.076965 28 H -0.000000 0.000002 0.003374 -0.056311 0.010109 -0.028225 19 20 21 22 23 24 1 C 0.082376 -0.075608 0.011682 -0.005015 -0.031078 0.007925 2 C 0.023907 -0.000084 0.001257 -0.000091 -0.021097 0.013468 3 C 0.161689 -0.049536 0.006604 0.015755 -0.016101 -0.003270 4 C 0.021357 -0.017540 0.001718 0.011041 -0.007587 -0.000753 5 C 0.005523 -0.005533 -0.000316 0.008414 -0.000463 0.000311 6 C 0.021258 0.019974 -0.000075 -0.008793 0.008616 -0.000759 7 C -0.183061 0.029161 -0.005329 -0.007701 0.025175 0.004018 8 H 0.000527 -0.002779 -0.000020 0.000054 -0.000421 -0.000005 9 H 0.000090 0.000224 -0.000000 -0.000008 0.000007 0.000000 10 O -0.000107 -0.000193 -0.000001 0.000003 0.000004 -0.000000 11 C -0.001156 0.000801 -0.000034 0.000422 -0.000058 0.000001 12 O 0.000141 -0.000473 -0.000002 -0.000036 -0.000002 0.000000 13 H 0.000001 -0.000032 -0.000000 0.000000 0.000000 0.000000 14 H -0.000003 0.000018 0.000000 -0.000000 -0.000000 -0.000000 15 H 0.003813 0.000849 -0.000022 0.000088 0.000042 0.000017 16 O -0.046464 0.004978 -0.001159 -0.000801 0.007963 0.007623 17 C 0.027708 0.031957 -0.004862 -0.004885 0.029122 -0.041842 18 C 0.267415 -0.139407 0.000155 0.006949 -0.014897 0.424623 19 N 6.736266 0.271575 -0.055013 -0.054395 -0.018063 -0.052908 20 C 0.271575 5.004023 0.408770 0.415628 0.406516 -0.004885 21 H -0.055013 0.408770 0.577558 -0.021118 -0.041773 0.002642 22 H -0.054395 0.415628 -0.021118 0.540759 -0.037981 0.000711 23 H -0.018063 0.406516 -0.041773 -0.037981 0.587825 -0.000089 24 H -0.052908 -0.004885 0.002642 0.000711 -0.000089 0.586491 25 H -0.067207 0.006112 0.000927 -0.000321 -0.001376 -0.039375 26 H 0.009340 -0.009472 0.000400 -0.000145 -0.000673 -0.010200 27 H -0.003124 0.003709 -0.000086 0.000068 -0.000206 0.005774 28 H -0.099452 0.017770 -0.000214 0.000520 -0.001176 0.000193 25 26 27 28 1 C 0.054940 0.024937 -0.001905 0.559655 2 C -0.011083 0.008487 -0.015837 -0.133168 3 C 0.009242 0.008094 -0.009974 -0.084019 4 C 0.002174 -0.000046 -0.000074 -0.000027 5 C 0.000226 -0.000538 0.000365 -0.003460 6 C -0.000923 -0.004576 0.002076 0.019723 7 C -0.004878 -0.013649 0.019295 0.058553 8 H 0.000008 0.000307 -0.000123 -0.000279 9 H -0.000000 -0.000001 0.000000 0.000031 10 O -0.000000 -0.000000 -0.000000 -0.000033 11 C 0.000004 -0.000007 0.000005 0.000010 12 O 0.000001 0.000000 -0.000000 -0.000082 13 H 0.000000 -0.000000 0.000000 -0.000000 14 H -0.000000 0.000000 -0.000000 0.000002 15 H -0.000026 -0.000005 0.000009 0.003374 16 O -0.012922 -0.070249 -0.048345 -0.056311 17 C -0.090753 0.404581 0.471203 0.010109 18 C 0.446714 -0.017998 -0.076965 -0.028225 19 N -0.067207 0.009340 -0.003124 -0.099452 20 C 0.006112 -0.009472 0.003709 0.017770 21 H 0.000927 0.000400 -0.000086 -0.000214 22 H -0.000321 -0.000145 0.000068 0.000520 23 H -0.001376 -0.000673 -0.000206 -0.001176 24 H -0.039375 -0.010200 0.005774 0.000193 25 H 0.601125 0.007096 -0.009947 0.003304 26 H 0.007096 0.620119 -0.057248 -0.001848 27 H -0.009947 -0.057248 0.618787 0.004449 28 H 0.003304 -0.001848 0.004449 0.633395 Mulliken charges: 1 1 C -0.049271 2 C 0.624791 3 C -0.420730 4 C 0.202326 5 C 0.386046 6 C -0.276364 7 C -0.388844 8 H 0.115331 9 H 0.097453 10 O -0.469724 11 C 0.192885 12 O -0.466694 13 H 0.126816 14 H 0.117447 15 H 0.108175 16 O -0.392414 17 C 0.140739 18 C -0.172195 19 N -0.052031 20 C -0.316524 21 H 0.118312 22 H 0.140877 23 H 0.127770 24 H 0.100290 25 H 0.106938 26 H 0.103292 27 H 0.098094 28 H 0.097207 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.047936 2 C 0.624791 3 C -0.312555 4 C 0.202326 5 C 0.386046 6 C -0.178911 7 C -0.273513 10 O -0.469724 11 C 0.437148 12 O -0.466694 16 O -0.392414 17 C 0.342126 18 C 0.035034 19 N -0.052031 20 C 0.070436 Electronic spatial extent (au): = 3710.8667 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4940 Y= -0.6036 Z= 0.3477 Tot= 0.8540 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.4585 YY= -92.0949 ZZ= -88.1141 XY= -0.1567 XZ= -2.4573 YZ= 1.2579 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.7640 YY= -7.8724 ZZ= -3.8916 XY= -0.1567 XZ= -2.4573 YZ= 1.2579 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.3497 YYY= 10.9463 ZZZ= -1.9298 XYY= 5.3416 XXY= -21.1459 XXZ= -5.2459 XZZ= -2.4279 YZZ= -5.8993 YYZ= 6.8972 XYZ= -4.2016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3422.8276 YYYY= -640.2111 ZZZZ= -344.1035 XXXY= -105.0124 XXXZ= -31.4581 YYYX= 1.9090 YYYZ= 14.2173 ZZZX= 4.9830 ZZZY= -2.3397 XXYY= -790.8131 XXZZ= -687.3717 YYZZ= -162.2969 XXYZ= -16.9546 YYXZ= 3.1478 ZZXY= 0.8810 N-N= 1.010547957960D+03 E-N=-3.673026754931D+03 KE= 7.047890289421D+02 B after Tr= -0.002468 0.004026 -0.006049 Rot= 1.000000 0.000248 0.000139 -0.000084 Ang= 0.03 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=1.50771349 B2=1.40837705 B3=1.37264721 B4=1.38827133 B5=1.37360939 B6=1.40404139 B7=1.08068712 B8=1.08203142 B9=1.37554708 B10=1.43192063 B11=1.37594526 B12=1.08909362 B13=1.09632958 B14=1.08262393 B15=1.44185085 B16=1.43169489 B17=1.55030582 B18=1.4692684 B19=1.46888541 B20=1.09078328 B21=1.08874096 B22=1.09853327 B23=1.08897464 B24=1.09267263 B25=1.0927585 B26=1.09365047 B27=1.09946953 A1=117.85318484 A2=117.24726117 A3=122.068637 A4=121.65257846 A5=117.03685829 A6=119.6482201 A7=121.45642543 A8=128.72129613 A9=105.28393429 A10=109.57159829 A11=109.4248924 A12=109.34542333 A13=121.4238615 A14=111.3269659 A15=107.06773803 A16=104.70758772 A17=104.49256103 A18=112.19184196 A19=108.24905038 A20=109.63258176 A21=114.00127035 A22=113.40371912 A23=110.33041788 A24=108.29604688 A25=110.03244688 A26=108.81591701 D1=179.62692696 D2=-0.28606297 D3=0.00713643 D4=0.06329818 D5=-179.18538578 D6=-179.83529938 D7=-178.17265915 D8=-171.6903911 D9=-178.46869157 D10=134.83397541 D11=-102.63319385 D12=-179.69355282 D13=-170.79984794 D14=-157.47261579 D15=6.85076272 D16=18.29817645 D17=87.18121954 D18=63.50219564 D19=-178.92022324 D20=-57.48662086 D21=139.50317662 D22=-98.84072894 D23=127.61945509 D24=-113.71589576 D25=-52.38848712 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 Temperature=413\\C11H13O3N piperonal O-NMe acetal 413 K\\0,1\C,0.0034693275,-0.0061560242,0.0068 931991\C,0.003744178,-0.0154182817,1.5145782093\C,1.2490725003,-0.0159 676456,2.1723646321\C,1.2347966017,-0.0164944229,3.5449375021\C,0.0507 717467,-0.0106199993,4.2697463917\C,-1.1744680748,-0.0040860024,3.6488 217202\C,-1.1784501101,-0.0049810021,2.2447862631\H,-2.1189792701,0.01 33516109,1.71285255\H,-2.0953530897,0.0031347306,4.216897978\O,0.33321 70214,-0.0455627014,5.6155299743\C,1.7465721,0.163892901,5.7101474844\ O,2.3043420208,-0.0569509281,4.4096115563\H,2.1726997082,-0.5505314916 ,6.4130969524\H,1.9408143369,1.1980923627,6.017783575\H,2.1786807317,- 0.0255272653,1.6175568015\O,-1.3230582879,0.2080834855,-0.5159450095\C ,-1.3381848914,-0.3123200407,-1.8496247407\C,0.0350947402,-1.0125863,- 2.0144833399\N,0.5131411043,-1.2127863386,-0.6396592568\C,0.0247314602 ,-2.471051718,-0.0601347838\H,0.4347953768,-3.2971952262,-0.6424943312 \H,0.3868299525,-2.5678444563,0.9620553756\H,-1.0700020285,-2.56124165 81,-0.0460032213\H,-0.0231524831,-1.9578946367,-2.5519451362\H,0.73301 72975,-0.3596677914,-2.5441388979\H,-2.1815565317,-1.0013602374,-1.939 4524534\H,-1.4726097158,0.5014523204,-2.5678001135\H,0.6362425032,0.82 22042413,-0.3427503756\\Version=ES64L-G16RevC.01\State=1-A\HF=-707.580 1386\RMSD=4.268e-09\RMSF=2.507e-05\Dipole=0.1338534,-0.2310892,-0.2038 936\Quadrupole=-3.9511392,-3.1208386,7.0719779,2.4795685,3.5114599,2.7 617967\PG=C01 [X(C11H13N1O3)]\\@ The archive entry for this job was punched. DO NOT LET SELFISH MEN OR GREEDY INTERESTS SKIN YOUR COUNTRY OF ITS BEAUTY, ITS RICHES, OR ITS ROMANCE. -- THEODORE ROOSEVELT Job cpu time: 0 days 2 hours 23 minutes 6.9 seconds. Elapsed time: 0 days 2 hours 23 minutes 38.2 seconds. File lengths (MBytes): RWF= 143 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 2 13:09:46 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=1,112=413000/1,3; 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-1704971/385375/Gau-569458.chk" -------------------------------------- C11H13O3N piperonal O-NMe acetal 413 K -------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0034693275,-0.0061560242,0.0068931991 C,0,0.003744178,-0.0154182817,1.5145782093 C,0,1.2490725003,-0.0159676456,2.1723646321 C,0,1.2347966017,-0.0164944229,3.5449375021 C,0,0.0507717467,-0.0106199993,4.2697463917 C,0,-1.1744680748,-0.0040860024,3.6488217202 C,0,-1.1784501101,-0.0049810021,2.2447862631 H,0,-2.1189792701,0.0133516109,1.71285255 H,0,-2.0953530897,0.0031347306,4.216897978 O,0,0.3332170214,-0.0455627014,5.6155299743 C,0,1.7465721,0.163892901,5.7101474844 O,0,2.3043420208,-0.0569509281,4.4096115563 H,0,2.1726997082,-0.5505314916,6.4130969524 H,0,1.9408143369,1.1980923627,6.017783575 H,0,2.1786807317,-0.0255272653,1.6175568015 O,0,-1.3230582879,0.2080834855,-0.5159450095 C,0,-1.3381848914,-0.3123200407,-1.8496247407 C,0,0.0350947402,-1.0125863,-2.0144833399 N,0,0.5131411043,-1.2127863386,-0.6396592568 C,0,0.0247314602,-2.471051718,-0.0601347838 H,0,0.4347953768,-3.2971952262,-0.6424943312 H,0,0.3868299525,-2.5678444563,0.9620553756 H,0,-1.0700020285,-2.5612416581,-0.0460032213 H,0,-0.0231524831,-1.9578946367,-2.5519451362 H,0,0.7330172975,-0.3596677914,-2.5441388979 H,0,-2.1815565317,-1.0013602374,-1.9394524534 H,0,-1.4726097158,0.5014523204,-2.5678001135 H,0,0.6362425032,0.8222042413,-0.3427503756 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5077 calculate D2E/DX2 analytically ! ! R2 R(1,16) 1.4419 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.4607 calculate D2E/DX2 analytically ! ! R4 R(1,28) 1.0995 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4084 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3896 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3726 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.0826 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3883 calculate D2E/DX2 analytically ! ! R10 R(4,12) 1.3759 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3736 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.3755 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.404 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.082 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0807 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.4319 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.4322 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.0891 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.0963 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4317 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.5503 calculate D2E/DX2 analytically ! ! R22 R(17,26) 1.0928 calculate D2E/DX2 analytically ! ! R23 R(17,27) 1.0937 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.4693 calculate D2E/DX2 analytically ! ! R25 R(18,24) 1.089 calculate D2E/DX2 analytically ! ! R26 R(18,25) 1.0927 calculate D2E/DX2 analytically ! ! R27 R(19,20) 1.4689 calculate D2E/DX2 analytically ! ! R28 R(20,21) 1.0908 calculate D2E/DX2 analytically ! ! R29 R(20,22) 1.0887 calculate D2E/DX2 analytically ! ! R30 R(20,23) 1.0985 calculate D2E/DX2 analytically ! ! A1 A(2,1,16) 111.327 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 115.9428 calculate D2E/DX2 analytically ! ! A3 A(2,1,28) 108.8159 calculate D2E/DX2 analytically ! ! A4 A(16,1,19) 106.4539 calculate D2E/DX2 analytically ! ! A5 A(16,1,28) 107.5916 calculate D2E/DX2 analytically ! ! A6 A(19,1,28) 106.3072 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 117.8532 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 121.6872 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 120.4536 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 117.2473 calculate D2E/DX2 analytically ! ! A11 A(2,3,15) 121.3262 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 121.4239 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 122.0686 calculate D2E/DX2 analytically ! ! A14 A(3,4,12) 128.3391 calculate D2E/DX2 analytically ! ! A15 A(5,4,12) 109.5716 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 121.6526 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 109.607 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 128.7213 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 117.0369 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 121.4564 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 121.5066 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 121.5393 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 118.8093 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 119.6482 calculate D2E/DX2 analytically ! ! A25 A(5,10,11) 105.2839 calculate D2E/DX2 analytically ! ! A26 A(10,11,12) 107.5679 calculate D2E/DX2 analytically ! ! A27 A(10,11,13) 109.4443 calculate D2E/DX2 analytically ! ! A28 A(10,11,14) 109.3541 calculate D2E/DX2 analytically ! ! A29 A(12,11,13) 109.4249 calculate D2E/DX2 analytically ! ! A30 A(12,11,14) 109.3454 calculate D2E/DX2 analytically ! ! A31 A(13,11,14) 111.615 calculate D2E/DX2 analytically ! ! A32 A(4,12,11) 105.271 calculate D2E/DX2 analytically ! ! A33 A(1,16,17) 107.0677 calculate D2E/DX2 analytically ! ! A34 A(16,17,18) 104.7076 calculate D2E/DX2 analytically ! ! A35 A(16,17,26) 108.296 calculate D2E/DX2 analytically ! ! A36 A(16,17,27) 110.0324 calculate D2E/DX2 analytically ! ! A37 A(18,17,26) 112.9604 calculate D2E/DX2 analytically ! ! A38 A(18,17,27) 112.0335 calculate D2E/DX2 analytically ! ! A39 A(26,17,27) 108.6836 calculate D2E/DX2 analytically ! ! A40 A(17,18,19) 104.4926 calculate D2E/DX2 analytically ! ! A41 A(17,18,24) 113.4037 calculate D2E/DX2 analytically ! ! A42 A(17,18,25) 110.3304 calculate D2E/DX2 analytically ! ! A43 A(19,18,24) 111.1582 calculate D2E/DX2 analytically ! ! A44 A(19,18,25) 109.0975 calculate D2E/DX2 analytically ! ! A45 A(24,18,25) 108.2784 calculate D2E/DX2 analytically ! ! A46 A(1,19,18) 100.8413 calculate D2E/DX2 analytically ! ! A47 A(1,19,20) 114.6424 calculate D2E/DX2 analytically ! ! A48 A(18,19,20) 112.1918 calculate D2E/DX2 analytically ! ! A49 A(19,20,21) 108.2491 calculate D2E/DX2 analytically ! ! A50 A(19,20,22) 109.6326 calculate D2E/DX2 analytically ! ! A51 A(19,20,23) 114.0013 calculate D2E/DX2 analytically ! ! A52 A(21,20,22) 107.9925 calculate D2E/DX2 analytically ! ! A53 A(21,20,23) 108.6219 calculate D2E/DX2 analytically ! ! A54 A(22,20,23) 108.1833 calculate D2E/DX2 analytically ! ! D1 D(16,1,2,3) -170.7998 calculate D2E/DX2 analytically ! ! D2 D(16,1,2,7) 8.3164 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) 67.3242 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,7) -113.5596 calculate D2E/DX2 analytically ! ! D5 D(28,1,2,3) -52.3885 calculate D2E/DX2 analytically ! ! D6 D(28,1,2,7) 126.7277 calculate D2E/DX2 analytically ! ! D7 D(2,1,16,17) -157.4726 calculate D2E/DX2 analytically ! ! D8 D(19,1,16,17) -30.244 calculate D2E/DX2 analytically ! ! D9 D(28,1,16,17) 83.383 calculate D2E/DX2 analytically ! ! D10 D(2,1,19,18) 165.3106 calculate D2E/DX2 analytically ! ! D11 D(2,1,19,20) 44.583 calculate D2E/DX2 analytically ! ! D12 D(16,1,19,18) 40.8807 calculate D2E/DX2 analytically ! ! D13 D(16,1,19,20) -79.8469 calculate D2E/DX2 analytically ! ! D14 D(28,1,19,18) -73.6228 calculate D2E/DX2 analytically ! ! D15 D(28,1,19,20) 165.6496 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 179.6269 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,15) -0.965 calculate D2E/DX2 analytically ! ! D18 D(7,2,3,4) 0.4993 calculate D2E/DX2 analytically ! ! D19 D(7,2,3,15) 179.9074 calculate D2E/DX2 analytically ! ! D20 D(1,2,7,6) -179.5419 calculate D2E/DX2 analytically ! ! D21 D(1,2,7,8) -0.1933 calculate D2E/DX2 analytically ! ! D22 D(3,2,7,6) -0.4484 calculate D2E/DX2 analytically ! ! D23 D(3,2,7,8) 178.9003 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,5) -0.2861 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,12) 177.8829 calculate D2E/DX2 analytically ! ! D26 D(15,3,4,5) -179.6936 calculate D2E/DX2 analytically ! ! D27 D(15,3,4,12) -1.5246 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 0.0071 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,10) 178.5462 calculate D2E/DX2 analytically ! ! D30 D(12,4,5,6) -178.4687 calculate D2E/DX2 analytically ! ! D31 D(12,4,5,10) 0.0704 calculate D2E/DX2 analytically ! ! D32 D(3,4,12,11) 171.6369 calculate D2E/DX2 analytically ! ! D33 D(5,4,12,11) -10.0099 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,7) 0.0633 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,9) -179.8353 calculate D2E/DX2 analytically ! ! D36 D(10,5,6,7) -178.1727 calculate D2E/DX2 analytically ! ! D37 D(10,5,6,9) 1.9287 calculate D2E/DX2 analytically ! ! D38 D(4,5,10,11) 9.9036 calculate D2E/DX2 analytically ! ! D39 D(6,5,10,11) -171.6904 calculate D2E/DX2 analytically ! ! D40 D(5,6,7,2) 0.1579 calculate D2E/DX2 analytically ! ! D41 D(5,6,7,8) -179.1854 calculate D2E/DX2 analytically ! ! D42 D(9,6,7,2) -179.9435 calculate D2E/DX2 analytically ! ! D43 D(9,6,7,8) 0.7132 calculate D2E/DX2 analytically ! ! D44 D(5,10,11,12) -15.984 calculate D2E/DX2 analytically ! ! D45 D(5,10,11,13) -134.7811 calculate D2E/DX2 analytically ! ! D46 D(5,10,11,14) 102.6681 calculate D2E/DX2 analytically ! ! D47 D(10,11,12,4) 16.0245 calculate D2E/DX2 analytically ! ! D48 D(13,11,12,4) 134.834 calculate D2E/DX2 analytically ! ! D49 D(14,11,12,4) -102.6332 calculate D2E/DX2 analytically ! ! D50 D(1,16,17,18) 6.8508 calculate D2E/DX2 analytically ! ! D51 D(1,16,17,26) 127.6195 calculate D2E/DX2 analytically ! ! D52 D(1,16,17,27) -113.7159 calculate D2E/DX2 analytically ! ! D53 D(16,17,18,19) 18.2982 calculate D2E/DX2 analytically ! ! D54 D(16,17,18,24) 139.5032 calculate D2E/DX2 analytically ! ! D55 D(16,17,18,25) -98.8407 calculate D2E/DX2 analytically ! ! D56 D(26,17,18,19) -99.3275 calculate D2E/DX2 analytically ! ! D57 D(26,17,18,24) 21.8775 calculate D2E/DX2 analytically ! ! D58 D(26,17,18,25) 143.5336 calculate D2E/DX2 analytically ! ! D59 D(27,17,18,19) 137.5265 calculate D2E/DX2 analytically ! ! D60 D(27,17,18,24) -101.2685 calculate D2E/DX2 analytically ! ! D61 D(27,17,18,25) 20.3876 calculate D2E/DX2 analytically ! ! D62 D(17,18,19,1) -35.2723 calculate D2E/DX2 analytically ! ! D63 D(17,18,19,20) 87.1812 calculate D2E/DX2 analytically ! ! D64 D(24,18,19,1) -157.9531 calculate D2E/DX2 analytically ! ! D65 D(24,18,19,20) -35.4996 calculate D2E/DX2 analytically ! ! D66 D(25,18,19,1) 82.713 calculate D2E/DX2 analytically ! ! D67 D(25,18,19,20) -154.8334 calculate D2E/DX2 analytically ! ! D68 D(1,19,20,21) 177.746 calculate D2E/DX2 analytically ! ! D69 D(1,19,20,22) -64.6764 calculate D2E/DX2 analytically ! ! D70 D(1,19,20,23) 56.7572 calculate D2E/DX2 analytically ! ! D71 D(18,19,20,21) 63.5022 calculate D2E/DX2 analytically ! ! D72 D(18,19,20,22) -178.9202 calculate D2E/DX2 analytically ! ! D73 D(18,19,20,23) -57.4866 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 0.003469 -0.006156 0.006893 2 6 0 0.003744 -0.015418 1.514578 3 6 0 1.249073 -0.015968 2.172365 4 6 0 1.234797 -0.016494 3.544938 5 6 0 0.050772 -0.010620 4.269746 6 6 0 -1.174468 -0.004086 3.648822 7 6 0 -1.178450 -0.004981 2.244786 8 1 0 -2.118979 0.013352 1.712853 9 1 0 -2.095353 0.003135 4.216898 10 8 0 0.333217 -0.045563 5.615530 11 6 0 1.746572 0.163893 5.710147 12 8 0 2.304342 -0.056951 4.409612 13 1 0 2.172700 -0.550531 6.413097 14 1 0 1.940814 1.198092 6.017784 15 1 0 2.178681 -0.025527 1.617557 16 8 0 -1.323058 0.208083 -0.515945 17 6 0 -1.338185 -0.312320 -1.849625 18 6 0 0.035095 -1.012586 -2.014483 19 7 0 0.513141 -1.212786 -0.639659 20 6 0 0.024731 -2.471052 -0.060135 21 1 0 0.434795 -3.297195 -0.642494 22 1 0 0.386830 -2.567844 0.962055 23 1 0 -1.070002 -2.561242 -0.046003 24 1 0 -0.023152 -1.957895 -2.551945 25 1 0 0.733017 -0.359668 -2.544139 26 1 0 -2.181557 -1.001360 -1.939452 27 1 0 -1.472610 0.501452 -2.567800 28 1 0 0.636243 0.822204 -0.342750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507713 0.000000 3 C 2.498177 1.408377 0.000000 4 C 3.746202 2.374416 1.372647 0.000000 5 C 4.263118 2.755574 2.415567 1.388271 0.000000 6 C 3.827687 2.437890 2.837889 2.411535 1.373609 7 C 2.530830 1.389567 2.428628 2.741220 2.368857 8 H 2.723135 2.132157 3.399380 3.821680 3.353521 9 H 4.704177 3.421854 3.919906 3.397324 2.146819 10 O 5.618460 4.114276 3.563012 2.258549 1.375547 11 C 5.966107 4.546691 3.577117 2.232171 2.231804 12 O 4.967950 3.698066 2.473974 1.375945 2.258382 13 H 6.785378 5.383883 4.372946 3.064506 3.063990 14 H 6.429177 5.050120 4.091417 2.844055 2.844096 15 H 2.706687 2.177397 1.082624 2.146112 3.400342 16 O 1.441851 2.435854 3.727340 4.804563 4.983782 17 C 2.310937 3.634114 4.791464 5.984066 6.282271 18 C 2.258288 3.667370 4.471765 5.773963 6.363625 19 N 1.460737 2.516727 3.143477 4.411661 5.075554 20 C 2.465899 2.917241 3.537019 4.526108 4.980188 21 H 3.382113 3.950801 4.399197 5.379367 5.922766 22 H 2.760715 2.639492 2.953030 3.728232 4.194419 23 H 2.771931 3.173257 4.096057 4.968168 5.136876 24 H 3.218330 4.506723 5.263909 6.521001 7.094563 25 H 2.676747 4.138059 4.757084 6.119347 6.856845 26 H 3.090798 4.204515 5.444929 6.536051 6.672256 27 H 3.010900 4.371795 5.490395 6.705511 7.023884 28 H 1.099470 2.133386 2.721010 4.021915 4.723505 6 7 8 9 10 6 C 0.000000 7 C 1.404041 0.000000 8 H 2.154155 1.080687 0.000000 9 H 1.082031 2.174857 2.504178 0.000000 10 O 2.478462 3.694414 4.609515 2.802944 0.000000 11 C 3.579072 4.537951 5.562690 4.125049 1.431921 12 O 3.561420 4.101099 5.181045 4.404324 2.310780 13 H 4.375312 5.376118 6.389739 4.831781 2.067560 14 H 4.094166 5.041102 6.034730 4.578401 2.071921 15 H 3.920472 3.415284 4.298892 5.002476 4.403400 16 O 4.172814 2.772714 2.374647 4.799817 6.356302 17 C 5.509512 4.109036 3.661550 6.121725 7.654625 18 C 5.878192 4.541953 4.425564 6.663378 7.696825 19 N 4.764457 3.555320 3.737082 5.645251 6.365703 20 C 4.613064 3.583547 3.729777 5.376743 6.179913 21 H 5.643553 4.666650 4.798869 6.395899 7.053106 22 H 4.028551 3.265543 3.674963 4.833753 5.293355 23 H 4.494629 3.434231 3.289750 5.079340 6.352214 24 H 6.602454 5.306337 5.144589 7.345535 8.395931 25 H 6.489815 5.168492 5.137607 7.337774 8.175494 26 H 5.765205 4.416656 3.791159 6.238356 8.019688 27 H 6.244265 4.848092 4.356607 6.831417 8.398043 28 H 4.460278 3.266908 3.531429 5.378000 6.028760 11 12 13 14 15 11 C 0.000000 12 O 1.432227 0.000000 13 H 1.089094 2.067584 0.000000 14 H 1.096330 2.072077 1.807686 0.000000 15 H 4.119696 2.795058 4.824196 4.573382 0.000000 16 O 6.941816 6.122857 7.797913 7.370386 4.107138 17 C 8.178793 7.246465 8.980848 8.656171 4.946912 18 C 7.998949 6.879805 8.706719 8.546121 4.331393 19 N 6.613369 5.480829 7.275582 7.223028 3.046084 20 C 6.572962 5.568046 7.085541 7.353576 3.665343 21 H 7.352275 6.286347 7.768259 8.175268 4.341979 22 H 5.644082 4.676225 6.080521 6.492883 3.178646 23 H 6.963671 6.124555 7.501869 7.743844 4.444234 24 H 8.711836 7.582486 9.336724 9.341181 5.095769 25 H 8.332746 7.135499 9.074205 8.785892 4.418292 26 H 8.677810 7.831080 9.430158 9.227629 5.711062 27 H 8.888278 7.953707 9.749434 9.265475 5.579143 28 H 6.189005 5.112770 7.063043 6.503814 2.634496 16 17 18 19 20 16 O 0.000000 17 C 1.431695 0.000000 18 C 2.362251 1.550306 0.000000 19 N 2.325039 2.387941 1.469268 0.000000 20 C 3.033491 3.117681 2.438587 1.468885 0.000000 21 H 3.923397 3.675609 2.694727 2.085883 1.090783 22 H 3.579662 3.996075 3.376733 2.101815 1.088741 23 H 2.820292 2.895276 2.737606 2.162661 1.098533 24 H 3.244459 2.220468 1.088975 2.121234 2.544551 25 H 2.943358 2.185056 1.092673 2.098380 3.336149 26 H 2.055759 1.092758 2.217949 2.999260 3.249544 27 H 2.078110 1.093650 2.207180 3.255695 4.167277 28 H 2.060583 2.730601 2.553924 2.060217 3.361451 21 22 23 24 25 21 H 0.000000 22 H 1.763188 0.000000 23 H 1.778158 1.771605 0.000000 24 H 2.376856 3.590031 2.782026 0.000000 25 H 3.512016 4.158039 3.786620 1.768101 0.000000 26 H 3.714600 4.179621 2.693313 2.439019 3.045021 27 H 4.666339 5.033684 3.987687 2.854744 2.367885 28 H 4.135200 3.641038 3.800926 3.611688 2.500460 26 27 28 26 H 0.000000 27 H 1.776477 0.000000 28 H 3.716831 3.082367 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 -1.705421 -0.076351 -0.647627 2 6 0 -0.257597 0.204493 -0.334368 3 6 0 0.675929 -0.826046 -0.558075 4 6 0 1.991543 -0.554340 -0.276126 5 6 0 2.402337 0.681638 0.204400 6 6 0 1.509898 1.702445 0.424190 7 6 0 0.159437 1.441272 0.142451 8 1 0 -0.576992 2.218775 0.287524 9 1 0 1.833930 2.665417 0.796319 10 8 0 3.759437 0.662092 0.428068 11 6 0 4.220373 -0.562163 -0.154285 12 8 0 3.076038 -1.395909 -0.370243 13 1 0 4.903890 -1.056538 0.534571 14 1 0 4.700869 -0.348608 -1.116291 15 1 0 0.366448 -1.795363 -0.927834 16 8 0 -2.500429 1.124231 -0.573472 17 6 0 -3.855202 0.718049 -0.351309 18 6 0 -3.774574 -0.813188 -0.122703 19 7 0 -2.364243 -1.062198 0.205492 20 6 0 -2.093176 -0.908627 1.640957 21 1 0 -2.663708 -1.666570 2.179311 22 1 0 -1.036035 -1.083055 1.834311 23 1 0 -2.356583 0.079490 2.042225 24 1 0 -4.431186 -1.167259 0.670619 25 1 0 -4.027674 -1.348017 -1.041306 26 1 0 -4.237487 1.259240 0.517651 27 1 0 -4.469509 0.971413 -1.219932 28 1 0 -1.777906 -0.459935 -1.675461 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7606007 0.3201325 0.2965492 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 1010.5479579598 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= 1.14D-06 NBF= 483 NBsUse= 482 1.00D-06 EigRej= 4.85D-07 NBFU= 482 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385375/Gau-569458.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) = -707.580138611 A.U. after 1 cycles NFock= 1 Conv=0.54D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 482 NBasis= 483 NAE= 55 NBE= 55 NFC= 0 NFV= 0 NROrb= 482 NOA= 55 NOB= 55 NVA= 427 NVB= 427 **** Warning!!: The largest alpha MO coefficient is 0.15658076D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 29 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.70D-14 1.15D-09 XBig12= 1.79D+02 7.72D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.70D-14 1.15D-09 XBig12= 4.68D+01 1.64D+00. 84 vectors produced by pass 2 Test12= 2.70D-14 1.15D-09 XBig12= 6.66D-01 9.48D-02. 84 vectors produced by pass 3 Test12= 2.70D-14 1.15D-09 XBig12= 2.65D-03 4.11D-03. 84 vectors produced by pass 4 Test12= 2.70D-14 1.15D-09 XBig12= 6.85D-06 2.54D-04. 79 vectors produced by pass 5 Test12= 2.70D-14 1.15D-09 XBig12= 1.23D-08 8.27D-06. 27 vectors produced by pass 6 Test12= 2.70D-14 1.15D-09 XBig12= 2.25D-11 4.84D-07. 3 vectors produced by pass 7 Test12= 2.70D-14 1.15D-09 XBig12= 3.56D-14 2.09D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 529 with 87 vectors. Isotropic polarizability for W= 0.000000 145.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17286 -19.17278 -19.12474 -14.31459 -10.29493 Alpha occ. eigenvalues -- -10.24992 -10.23663 -10.23564 -10.21751 -10.20101 Alpha occ. eigenvalues -- -10.18621 -10.18384 -10.18093 -10.18060 -10.17255 Alpha occ. eigenvalues -- -1.13385 -1.05102 -1.04219 -0.91428 -0.86983 Alpha occ. eigenvalues -- -0.78940 -0.76158 -0.74306 -0.71203 -0.68027 Alpha occ. eigenvalues -- -0.63909 -0.63221 -0.61097 -0.58766 -0.53108 Alpha occ. eigenvalues -- -0.52882 -0.52481 -0.51498 -0.49751 -0.47755 Alpha occ. eigenvalues -- -0.46977 -0.45389 -0.45066 -0.43775 -0.41518 Alpha occ. eigenvalues -- -0.41169 -0.40468 -0.40041 -0.39521 -0.38492 Alpha occ. eigenvalues -- -0.37402 -0.36819 -0.36280 -0.35389 -0.33398 Alpha occ. eigenvalues -- -0.31851 -0.26714 -0.25205 -0.23941 -0.21706 Alpha virt. eigenvalues -- -0.01966 -0.00366 0.00049 0.00933 0.01903 Alpha virt. eigenvalues -- 0.02160 0.02467 0.03083 0.03622 0.03879 Alpha virt. eigenvalues -- 0.04009 0.05003 0.05330 0.05766 0.06505 Alpha virt. eigenvalues -- 0.06882 0.08026 0.08415 0.08568 0.09470 Alpha virt. eigenvalues -- 0.09938 0.10334 0.11076 0.11898 0.12127 Alpha virt. eigenvalues -- 0.12444 0.13060 0.13520 0.13764 0.14119 Alpha virt. eigenvalues -- 0.14279 0.14846 0.14992 0.15417 0.16273 Alpha virt. eigenvalues -- 0.16770 0.17129 0.17631 0.17826 0.17957 Alpha virt. eigenvalues -- 0.18492 0.18860 0.19615 0.19738 0.20009 Alpha virt. eigenvalues -- 0.20256 0.20828 0.21044 0.21629 0.22075 Alpha virt. eigenvalues -- 0.22358 0.23182 0.23680 0.23901 0.24490 Alpha virt. eigenvalues -- 0.24787 0.24917 0.25463 0.25955 0.26408 Alpha virt. eigenvalues -- 0.26909 0.27377 0.27499 0.28244 0.28332 Alpha virt. eigenvalues -- 0.28991 0.29449 0.29748 0.30164 0.30622 Alpha virt. eigenvalues -- 0.30930 0.31039 0.31580 0.31935 0.32541 Alpha virt. eigenvalues -- 0.33220 0.33578 0.34903 0.35402 0.35845 Alpha virt. eigenvalues -- 0.36809 0.36965 0.37847 0.38857 0.39409 Alpha virt. eigenvalues -- 0.41126 0.42403 0.43001 0.43313 0.44813 Alpha virt. eigenvalues -- 0.45755 0.46253 0.46979 0.48171 0.48759 Alpha virt. eigenvalues -- 0.49608 0.51310 0.51570 0.52217 0.52925 Alpha virt. eigenvalues -- 0.54317 0.54474 0.55359 0.56818 0.57767 Alpha virt. eigenvalues -- 0.58284 0.58480 0.59257 0.60320 0.61055 Alpha virt. eigenvalues -- 0.61201 0.62067 0.62322 0.63612 0.64034 Alpha virt. eigenvalues -- 0.64245 0.65015 0.66213 0.66555 0.66757 Alpha virt. eigenvalues -- 0.67503 0.67667 0.68443 0.68939 0.69572 Alpha virt. eigenvalues -- 0.70075 0.71125 0.71893 0.72367 0.72681 Alpha virt. eigenvalues -- 0.73200 0.74398 0.74618 0.75222 0.76894 Alpha virt. eigenvalues -- 0.78124 0.78697 0.80032 0.80213 0.80628 Alpha virt. eigenvalues -- 0.81881 0.84083 0.84659 0.85413 0.86091 Alpha virt. eigenvalues -- 0.86913 0.87943 0.89008 0.89741 0.91042 Alpha virt. eigenvalues -- 0.93353 0.94097 0.94312 0.95196 0.96530 Alpha virt. eigenvalues -- 0.97619 0.98667 1.00380 1.00564 1.01934 Alpha virt. eigenvalues -- 1.03321 1.03595 1.04827 1.05804 1.07984 Alpha virt. eigenvalues -- 1.09037 1.09857 1.10825 1.11609 1.12666 Alpha virt. eigenvalues -- 1.13239 1.14805 1.15975 1.17013 1.17938 Alpha virt. eigenvalues -- 1.18710 1.19791 1.20146 1.20690 1.21301 Alpha virt. eigenvalues -- 1.21656 1.23488 1.24094 1.24935 1.26525 Alpha virt. eigenvalues -- 1.27170 1.29857 1.29969 1.31231 1.32003 Alpha virt. eigenvalues -- 1.32696 1.33040 1.34793 1.35508 1.36216 Alpha virt. eigenvalues -- 1.37551 1.39271 1.39830 1.42070 1.42690 Alpha virt. eigenvalues -- 1.45828 1.46250 1.46449 1.48017 1.50210 Alpha virt. eigenvalues -- 1.52387 1.52859 1.54668 1.55903 1.57282 Alpha virt. eigenvalues -- 1.59784 1.60421 1.61250 1.63324 1.65162 Alpha virt. eigenvalues -- 1.66756 1.67976 1.71271 1.72305 1.73526 Alpha virt. eigenvalues -- 1.74846 1.75668 1.76261 1.77706 1.80127 Alpha virt. eigenvalues -- 1.80997 1.81538 1.83446 1.84624 1.86855 Alpha virt. eigenvalues -- 1.87222 1.87937 1.88700 1.91664 1.93871 Alpha virt. eigenvalues -- 1.94915 1.97790 1.98596 1.98892 2.00489 Alpha virt. eigenvalues -- 2.02339 2.04665 2.05890 2.11044 2.13530 Alpha virt. eigenvalues -- 2.14012 2.19756 2.20095 2.20444 2.22122 Alpha virt. eigenvalues -- 2.22864 2.24317 2.25043 2.26420 2.29679 Alpha virt. eigenvalues -- 2.30784 2.32610 2.32809 2.34283 2.36662 Alpha virt. eigenvalues -- 2.38096 2.39140 2.40648 2.41046 2.41914 Alpha virt. eigenvalues -- 2.44179 2.47016 2.48105 2.51047 2.51219 Alpha virt. eigenvalues -- 2.53135 2.56330 2.57261 2.61645 2.62281 Alpha virt. eigenvalues -- 2.64294 2.64323 2.67896 2.69974 2.73124 Alpha virt. eigenvalues -- 2.74335 2.76142 2.78484 2.79848 2.81498 Alpha virt. eigenvalues -- 2.82543 2.87049 2.87868 2.90604 2.90678 Alpha virt. eigenvalues -- 2.91665 2.93103 2.94950 2.97215 3.00515 Alpha virt. eigenvalues -- 3.01724 3.05977 3.08126 3.09778 3.12963 Alpha virt. eigenvalues -- 3.13457 3.17792 3.19356 3.19930 3.21953 Alpha virt. eigenvalues -- 3.24500 3.25583 3.26704 3.28290 3.30545 Alpha virt. eigenvalues -- 3.31209 3.31911 3.33141 3.34655 3.35524 Alpha virt. eigenvalues -- 3.36445 3.37885 3.39537 3.40732 3.41191 Alpha virt. eigenvalues -- 3.42127 3.42893 3.43738 3.46261 3.47658 Alpha virt. eigenvalues -- 3.49026 3.50047 3.50922 3.53116 3.54386 Alpha virt. eigenvalues -- 3.55316 3.56267 3.56897 3.58996 3.59693 Alpha virt. eigenvalues -- 3.61046 3.63076 3.63417 3.65265 3.65759 Alpha virt. eigenvalues -- 3.67487 3.68113 3.68501 3.70541 3.72356 Alpha virt. eigenvalues -- 3.73474 3.74322 3.76519 3.77590 3.79055 Alpha virt. eigenvalues -- 3.81265 3.82390 3.83870 3.85881 3.87960 Alpha virt. eigenvalues -- 3.89412 3.91887 3.94148 3.95150 4.00648 Alpha virt. eigenvalues -- 4.01103 4.03156 4.07323 4.09784 4.12874 Alpha virt. eigenvalues -- 4.15725 4.18124 4.19406 4.21103 4.22061 Alpha virt. eigenvalues -- 4.24757 4.27265 4.32212 4.37494 4.43295 Alpha virt. eigenvalues -- 4.47157 4.50842 4.66016 4.78629 4.81109 Alpha virt. eigenvalues -- 4.92058 5.02908 5.04811 5.07060 5.14716 Alpha virt. eigenvalues -- 5.25384 5.28480 5.32917 5.36527 5.41795 Alpha virt. eigenvalues -- 5.44373 5.55064 5.57497 5.63086 5.68882 Alpha virt. eigenvalues -- 5.74397 5.94262 6.95947 6.97124 7.00848 Alpha virt. eigenvalues -- 7.06465 7.08798 7.10353 7.12166 7.13610 Alpha virt. eigenvalues -- 7.16223 7.28013 7.32023 7.35041 7.45117 Alpha virt. eigenvalues -- 7.53001 7.54149 23.69665 23.90715 23.92503 Alpha virt. eigenvalues -- 23.96909 24.03859 24.05982 24.08078 24.12484 Alpha virt. eigenvalues -- 24.14984 24.24072 24.27884 35.60980 50.01997 Alpha virt. eigenvalues -- 50.05964 50.09982 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.477629 -2.279055 -1.536643 0.574746 -0.334358 0.683206 2 C -2.279055 10.638198 1.895552 -1.438416 -2.085132 0.808951 3 C -1.536643 1.895552 8.359880 0.717747 -0.969636 -1.007752 4 C 0.574746 -1.438416 0.717747 8.173550 -0.219317 -1.450753 5 C -0.334358 -2.085132 -0.969636 -0.219317 9.911933 -2.213880 6 C 0.683206 0.808951 -1.007752 -1.450753 -2.213880 12.770464 7 C -0.035037 -1.637947 -1.254782 -0.949536 1.158797 -2.849121 8 H 0.006108 -0.049763 0.005708 0.000921 0.024777 -0.118327 9 H 0.007053 0.058380 -0.005905 -0.023581 -0.113243 0.550288 10 O -0.002931 -0.084344 0.109412 0.318844 0.373580 -0.933686 11 C 0.024659 -0.066707 0.033812 -0.039010 -0.133125 -0.190737 12 O 0.035349 -0.077976 -0.397988 0.128263 0.178069 0.059416 13 H -0.000779 -0.008530 0.019744 0.029766 -0.015109 -0.032809 14 H 0.000909 0.012766 -0.017740 -0.021346 0.013284 0.052362 15 H -0.035992 -0.020158 0.422212 -0.047782 -0.003612 -0.021082 16 O 0.152496 -0.077797 0.043532 0.012641 0.017848 0.094777 17 C -0.515544 0.023781 -0.127919 -0.037823 0.029637 0.022172 18 C 0.199545 -0.102354 0.093011 0.058500 -0.011084 -0.003647 19 N 0.082376 0.023907 0.161689 0.021357 0.005523 0.021258 20 C -0.075608 -0.000084 -0.049536 -0.017540 -0.005533 0.019974 21 H 0.011682 0.001257 0.006604 0.001718 -0.000316 -0.000075 22 H -0.005015 -0.000091 0.015755 0.011041 0.008414 -0.008793 23 H -0.031078 -0.021097 -0.016101 -0.007587 -0.000463 0.008616 24 H 0.007925 0.013468 -0.003270 -0.000753 0.000311 -0.000759 25 H 0.054940 -0.011083 0.009242 0.002174 0.000226 -0.000923 26 H 0.024937 0.008487 0.008094 -0.000046 -0.000538 -0.004576 27 H -0.001905 -0.015837 -0.009974 -0.000074 0.000365 0.002076 28 H 0.559655 -0.133168 -0.084019 -0.000027 -0.003460 0.019723 7 8 9 10 11 12 1 C -0.035037 0.006108 0.007053 -0.002931 0.024659 0.035349 2 C -1.637947 -0.049763 0.058380 -0.084344 -0.066707 -0.077976 3 C -1.254782 0.005708 -0.005905 0.109412 0.033812 -0.397988 4 C -0.949536 0.000921 -0.023581 0.318844 -0.039010 0.128263 5 C 1.158797 0.024777 -0.113243 0.373580 -0.133125 0.178069 6 C -2.849121 -0.118327 0.550288 -0.933686 -0.190737 0.059416 7 C 11.450631 0.485750 -0.129888 0.100257 0.101814 0.028188 8 H 0.485750 0.543726 -0.004684 -0.000470 0.000539 0.000198 9 H -0.129888 -0.004684 0.566119 -0.001035 -0.001536 0.000020 10 O 0.100257 -0.000470 -0.001035 8.456975 0.268330 -0.027231 11 C 0.101814 0.000539 -0.001536 0.268330 4.734255 0.220199 12 O 0.028188 0.000198 0.000020 -0.027231 0.220199 8.429813 13 H 0.003894 -0.000001 -0.000002 -0.040690 0.430161 -0.044539 14 H -0.007393 -0.000001 -0.000008 -0.066976 0.421374 -0.062774 15 H 0.044509 -0.000365 0.000106 -0.000014 0.002936 -0.002084 16 O -0.061876 -0.004282 0.000063 0.000021 0.000030 -0.000013 17 C 0.239649 -0.003777 0.000115 -0.000022 0.000296 0.000022 18 C -0.220648 0.001342 -0.000056 0.000032 -0.000165 0.000216 19 N -0.183061 0.000527 0.000090 -0.000107 -0.001156 0.000141 20 C 0.029161 -0.002779 0.000224 -0.000193 0.000801 -0.000473 21 H -0.005329 -0.000020 -0.000000 -0.000001 -0.000034 -0.000002 22 H -0.007701 0.000054 -0.000008 0.000003 0.000422 -0.000036 23 H 0.025175 -0.000421 0.000007 0.000004 -0.000058 -0.000002 24 H 0.004018 -0.000005 0.000000 -0.000000 0.000001 0.000000 25 H -0.004878 0.000008 -0.000000 -0.000000 0.000004 0.000001 26 H -0.013649 0.000307 -0.000001 -0.000000 -0.000007 0.000000 27 H 0.019295 -0.000123 0.000000 -0.000000 0.000005 -0.000000 28 H 0.058553 -0.000279 0.000031 -0.000033 0.000010 -0.000082 13 14 15 16 17 18 1 C -0.000779 0.000909 -0.035992 0.152496 -0.515544 0.199545 2 C -0.008530 0.012766 -0.020158 -0.077797 0.023781 -0.102354 3 C 0.019744 -0.017740 0.422212 0.043532 -0.127919 0.093011 4 C 0.029766 -0.021346 -0.047782 0.012641 -0.037823 0.058500 5 C -0.015109 0.013284 -0.003612 0.017848 0.029637 -0.011084 6 C -0.032809 0.052362 -0.021082 0.094777 0.022172 -0.003647 7 C 0.003894 -0.007393 0.044509 -0.061876 0.239649 -0.220648 8 H -0.000001 -0.000001 -0.000365 -0.004282 -0.003777 0.001342 9 H -0.000002 -0.000008 0.000106 0.000063 0.000115 -0.000056 10 O -0.040690 -0.066976 -0.000014 0.000021 -0.000022 0.000032 11 C 0.430161 0.421374 0.002936 0.000030 0.000296 -0.000165 12 O -0.044539 -0.062774 -0.002084 -0.000013 0.000022 0.000216 13 H 0.596038 -0.063906 -0.000031 0.000000 0.000007 0.000002 14 H -0.063906 0.621962 0.000041 -0.000000 -0.000013 -0.000005 15 H -0.000031 0.000041 0.545405 0.000549 0.000209 -0.001160 16 O 0.000000 -0.000000 0.000549 8.303832 0.204649 -0.078370 17 C 0.000007 -0.000013 0.000209 0.204649 5.322993 -0.131507 18 C 0.000002 -0.000005 -0.001160 -0.078370 -0.131507 5.500176 19 N 0.000001 -0.000003 0.003813 -0.046464 0.027708 0.267415 20 C -0.000032 0.000018 0.000849 0.004978 0.031957 -0.139407 21 H -0.000000 0.000000 -0.000022 -0.001159 -0.004862 0.000155 22 H 0.000000 -0.000000 0.000088 -0.000801 -0.004885 0.006949 23 H 0.000000 -0.000000 0.000042 0.007963 0.029123 -0.014897 24 H 0.000000 -0.000000 0.000017 0.007623 -0.041842 0.424623 25 H 0.000000 -0.000000 -0.000026 -0.012922 -0.090753 0.446714 26 H -0.000000 0.000000 -0.000005 -0.070249 0.404581 -0.017998 27 H 0.000000 -0.000000 0.000009 -0.048345 0.471203 -0.076965 28 H -0.000000 0.000002 0.003374 -0.056311 0.010109 -0.028225 19 20 21 22 23 24 1 C 0.082376 -0.075608 0.011682 -0.005015 -0.031078 0.007925 2 C 0.023907 -0.000084 0.001257 -0.000091 -0.021097 0.013468 3 C 0.161689 -0.049536 0.006604 0.015755 -0.016101 -0.003270 4 C 0.021357 -0.017540 0.001718 0.011041 -0.007587 -0.000753 5 C 0.005523 -0.005533 -0.000316 0.008414 -0.000463 0.000311 6 C 0.021258 0.019974 -0.000075 -0.008793 0.008616 -0.000759 7 C -0.183061 0.029161 -0.005329 -0.007701 0.025175 0.004018 8 H 0.000527 -0.002779 -0.000020 0.000054 -0.000421 -0.000005 9 H 0.000090 0.000224 -0.000000 -0.000008 0.000007 0.000000 10 O -0.000107 -0.000193 -0.000001 0.000003 0.000004 -0.000000 11 C -0.001156 0.000801 -0.000034 0.000422 -0.000058 0.000001 12 O 0.000141 -0.000473 -0.000002 -0.000036 -0.000002 0.000000 13 H 0.000001 -0.000032 -0.000000 0.000000 0.000000 0.000000 14 H -0.000003 0.000018 0.000000 -0.000000 -0.000000 -0.000000 15 H 0.003813 0.000849 -0.000022 0.000088 0.000042 0.000017 16 O -0.046464 0.004978 -0.001159 -0.000801 0.007963 0.007623 17 C 0.027708 0.031957 -0.004862 -0.004885 0.029123 -0.041842 18 C 0.267415 -0.139407 0.000155 0.006949 -0.014897 0.424623 19 N 6.736266 0.271575 -0.055013 -0.054395 -0.018063 -0.052908 20 C 0.271575 5.004023 0.408770 0.415628 0.406516 -0.004885 21 H -0.055013 0.408770 0.577558 -0.021118 -0.041773 0.002642 22 H -0.054395 0.415628 -0.021118 0.540759 -0.037981 0.000711 23 H -0.018063 0.406516 -0.041773 -0.037981 0.587826 -0.000089 24 H -0.052908 -0.004885 0.002642 0.000711 -0.000089 0.586491 25 H -0.067207 0.006112 0.000927 -0.000321 -0.001376 -0.039375 26 H 0.009340 -0.009472 0.000400 -0.000145 -0.000673 -0.010200 27 H -0.003124 0.003709 -0.000086 0.000068 -0.000206 0.005774 28 H -0.099452 0.017770 -0.000214 0.000520 -0.001176 0.000193 25 26 27 28 1 C 0.054940 0.024937 -0.001905 0.559655 2 C -0.011083 0.008487 -0.015837 -0.133168 3 C 0.009242 0.008094 -0.009974 -0.084019 4 C 0.002174 -0.000046 -0.000074 -0.000027 5 C 0.000226 -0.000538 0.000365 -0.003460 6 C -0.000923 -0.004576 0.002076 0.019723 7 C -0.004878 -0.013649 0.019295 0.058553 8 H 0.000008 0.000307 -0.000123 -0.000279 9 H -0.000000 -0.000001 0.000000 0.000031 10 O -0.000000 -0.000000 -0.000000 -0.000033 11 C 0.000004 -0.000007 0.000005 0.000010 12 O 0.000001 0.000000 -0.000000 -0.000082 13 H 0.000000 -0.000000 0.000000 -0.000000 14 H -0.000000 0.000000 -0.000000 0.000002 15 H -0.000026 -0.000005 0.000009 0.003374 16 O -0.012922 -0.070249 -0.048345 -0.056311 17 C -0.090753 0.404581 0.471203 0.010109 18 C 0.446714 -0.017998 -0.076965 -0.028225 19 N -0.067207 0.009340 -0.003124 -0.099452 20 C 0.006112 -0.009472 0.003709 0.017770 21 H 0.000927 0.000400 -0.000086 -0.000214 22 H -0.000321 -0.000145 0.000068 0.000520 23 H -0.001376 -0.000673 -0.000206 -0.001176 24 H -0.039375 -0.010200 0.005774 0.000193 25 H 0.601125 0.007096 -0.009947 0.003304 26 H 0.007096 0.620119 -0.057248 -0.001848 27 H -0.009947 -0.057248 0.618787 0.004449 28 H 0.003304 -0.001848 0.004449 0.633395 Mulliken charges: 1 1 C -0.049271 2 C 0.624792 3 C -0.420730 4 C 0.202326 5 C 0.386045 6 C -0.276364 7 C -0.388844 8 H 0.115331 9 H 0.097453 10 O -0.469725 11 C 0.192885 12 O -0.466694 13 H 0.126816 14 H 0.117447 15 H 0.108175 16 O -0.392414 17 C 0.140739 18 C -0.172195 19 N -0.052031 20 C -0.316524 21 H 0.118312 22 H 0.140877 23 H 0.127770 24 H 0.100290 25 H 0.106938 26 H 0.103292 27 H 0.098094 28 H 0.097207 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.047936 2 C 0.624792 3 C -0.312555 4 C 0.202326 5 C 0.386045 6 C -0.178911 7 C -0.273513 10 O -0.469725 11 C 0.437148 12 O -0.466694 16 O -0.392414 17 C 0.342126 18 C 0.035034 19 N -0.052031 20 C 0.070436 APT charges: 1 1 C 0.778615 2 C -0.053477 3 C -0.067221 4 C 0.418767 5 C 0.453580 6 C -0.037259 7 C -0.099951 8 H 0.080061 9 H 0.053726 10 O -0.822051 11 C 0.865831 12 O -0.798140 13 H -0.029018 14 H -0.066268 15 H 0.073130 16 O -0.762725 17 C 0.445719 18 C 0.268852 19 N -0.624173 20 C 0.261890 21 H -0.021064 22 H 0.001266 23 H -0.041334 24 H -0.016698 25 H -0.039948 26 H -0.054129 27 H -0.062668 28 H -0.105314 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.673301 2 C -0.053477 3 C 0.005910 4 C 0.418767 5 C 0.453580 6 C 0.016467 7 C -0.019890 10 O -0.822051 11 C 0.770545 12 O -0.798140 16 O -0.762725 17 C 0.328923 18 C 0.212207 19 N -0.624173 20 C 0.200758 Electronic spatial extent (au): = 3710.8667 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4940 Y= -0.6036 Z= 0.3477 Tot= 0.8540 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.4585 YY= -92.0949 ZZ= -88.1141 XY= -0.1567 XZ= -2.4573 YZ= 1.2579 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.7640 YY= -7.8724 ZZ= -3.8916 XY= -0.1567 XZ= -2.4573 YZ= 1.2579 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.3497 YYY= 10.9463 ZZZ= -1.9298 XYY= 5.3416 XXY= -21.1459 XXZ= -5.2459 XZZ= -2.4279 YZZ= -5.8993 YYZ= 6.8972 XYZ= -4.2016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3422.8279 YYYY= -640.2111 ZZZZ= -344.1035 XXXY= -105.0125 XXXZ= -31.4581 YYYX= 1.9090 YYYZ= 14.2173 ZZZX= 4.9830 ZZZY= -2.3397 XXYY= -790.8131 XXZZ= -687.3717 YYZZ= -162.2969 XXYZ= -16.9546 YYXZ= 3.1478 ZZXY= 0.8810 N-N= 1.010547957960D+03 E-N=-3.673026753684D+03 KE= 7.047890290681D+02 Exact polarizability: 197.350 -3.658 131.442 3.392 7.049 107.290 Approx polarizability: 259.404 -6.929 223.147 9.039 21.186 167.188 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 --- -6.9675 -2.1138 -0.0009 0.0010 0.0013 2.1842 Low frequencies --- 34.7043 64.0980 90.4849 Diagonal vibrational polarizability: 28.2045087 19.1527181 38.9263720 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 -- 34.7024 64.0978 90.4848 Red. masses -- 4.3606 3.8906 3.2503 Frc consts -- 0.0031 0.0094 0.0157 IR Inten -- 0.2891 3.2209 0.6039 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 0.01 -0.02 -0.01 -0.09 0.00 -0.08 -0.04 2 6 0.00 -0.06 0.01 -0.01 0.02 -0.15 0.00 -0.10 0.01 3 6 0.03 -0.01 -0.09 -0.00 0.03 -0.16 0.03 -0.08 0.05 4 6 0.03 0.00 -0.07 -0.02 0.02 -0.07 0.03 -0.03 0.05 5 6 -0.01 -0.04 0.07 -0.04 -0.01 0.02 -0.02 0.00 0.01 6 6 -0.04 -0.09 0.18 -0.05 -0.01 -0.00 -0.05 -0.02 -0.01 7 6 -0.03 -0.10 0.15 -0.03 0.00 -0.09 -0.04 -0.08 -0.01 8 1 -0.06 -0.13 0.22 -0.04 -0.01 -0.08 -0.06 -0.10 -0.05 9 1 -0.07 -0.12 0.28 -0.07 -0.03 0.06 -0.09 -0.00 -0.04 10 8 -0.01 -0.02 0.06 -0.06 -0.04 0.14 -0.01 0.07 -0.01 11 6 0.03 0.07 -0.08 -0.02 -0.04 0.18 0.02 0.11 -0.07 12 8 0.05 0.05 -0.17 -0.02 0.01 -0.03 0.07 0.02 0.07 13 1 0.05 0.01 -0.15 -0.15 -0.09 0.27 0.14 0.16 -0.15 14 1 0.01 0.19 -0.07 0.14 -0.03 0.26 -0.11 0.15 -0.13 15 1 0.06 0.02 -0.20 0.01 0.05 -0.21 0.07 -0.10 0.06 16 8 0.03 -0.06 -0.16 -0.03 -0.01 -0.10 0.07 -0.02 -0.14 17 6 0.01 -0.00 -0.14 0.00 0.01 0.16 0.07 0.14 0.16 18 6 -0.02 0.03 0.06 0.03 0.01 0.14 -0.07 0.13 0.01 19 7 -0.03 0.04 0.12 0.06 0.02 -0.00 -0.08 -0.01 -0.03 20 6 -0.05 0.20 0.10 0.21 0.03 -0.03 -0.04 -0.09 -0.03 21 1 -0.07 0.27 0.18 0.24 0.05 0.04 -0.11 -0.04 -0.04 22 1 -0.05 0.21 0.14 0.22 0.01 -0.13 -0.06 -0.21 -0.06 23 1 -0.04 0.25 -0.01 0.27 0.04 -0.01 0.08 -0.07 0.01 24 1 -0.04 0.14 0.10 0.10 0.00 0.20 -0.09 0.10 -0.03 25 1 -0.01 -0.09 0.13 -0.06 0.02 0.16 -0.11 0.25 -0.05 26 1 0.00 0.12 -0.22 0.17 0.00 0.24 0.35 0.10 0.32 27 1 0.04 -0.10 -0.18 -0.16 0.02 0.28 -0.11 0.32 0.34 28 1 0.03 -0.21 0.06 -0.07 -0.05 -0.07 0.03 -0.11 -0.03 4 5 6 A A A Frequencies -- 112.7009 139.6276 174.6272 Red. masses -- 2.5749 2.1742 5.8459 Frc consts -- 0.0193 0.0250 0.1050 IR Inten -- 6.9947 0.5120 5.1560 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.03 0.02 0.00 -0.01 -0.03 -0.03 0.05 2 6 -0.00 -0.04 0.04 0.01 0.03 0.02 0.02 -0.09 -0.10 3 6 0.02 -0.01 -0.01 -0.00 0.02 0.01 0.06 -0.06 -0.12 4 6 0.03 0.02 -0.05 -0.00 0.01 0.00 0.06 -0.01 -0.11 5 6 0.01 0.02 -0.06 0.02 -0.00 0.00 -0.00 -0.02 -0.03 6 6 -0.01 -0.00 -0.02 0.03 0.01 0.02 -0.02 -0.01 -0.17 7 6 -0.01 -0.04 0.04 0.02 0.03 0.02 0.01 -0.04 -0.21 8 1 -0.02 -0.05 0.07 0.03 0.04 0.02 -0.01 -0.05 -0.26 9 1 -0.02 0.00 -0.02 0.04 0.00 0.02 -0.05 0.01 -0.17 10 8 0.02 0.08 -0.12 0.02 -0.02 -0.01 -0.05 -0.05 0.25 11 6 0.06 -0.07 0.21 -0.00 -0.03 -0.01 0.05 0.11 0.03 12 8 0.04 0.04 -0.12 -0.02 -0.01 -0.02 0.11 0.03 -0.05 13 1 -0.27 -0.07 0.54 -0.01 -0.05 -0.01 0.13 0.06 -0.10 14 1 0.47 -0.27 0.38 0.01 -0.04 -0.01 -0.04 0.31 0.03 15 1 0.04 -0.01 -0.02 -0.02 0.03 0.01 0.09 -0.09 -0.08 16 8 0.02 -0.01 0.02 -0.05 -0.03 -0.07 0.06 0.02 0.28 17 6 0.01 0.04 0.01 -0.01 -0.06 0.17 0.02 0.03 0.04 18 6 -0.04 0.03 -0.02 0.05 -0.08 -0.12 -0.04 0.01 -0.04 19 7 -0.05 -0.01 0.02 0.04 -0.01 -0.01 -0.05 -0.04 0.02 20 6 -0.09 -0.03 0.02 -0.10 0.14 0.01 -0.18 0.10 0.04 21 1 -0.11 -0.03 0.00 -0.07 0.13 0.02 -0.15 0.09 0.06 22 1 -0.09 -0.04 0.05 -0.10 0.28 0.12 -0.18 0.22 0.14 23 1 -0.09 -0.03 0.03 -0.25 0.15 -0.10 -0.31 0.11 -0.08 24 1 -0.07 0.03 -0.04 -0.02 -0.29 -0.27 -0.09 -0.03 -0.10 25 1 -0.03 0.06 -0.04 0.22 0.08 -0.25 0.01 0.06 -0.09 26 1 0.03 0.03 0.02 0.18 -0.23 0.36 -0.10 -0.01 0.01 27 1 0.02 0.08 0.02 -0.20 0.12 0.35 0.16 0.09 -0.04 28 1 0.00 -0.03 0.03 0.06 -0.02 0.00 -0.18 0.06 0.03 7 8 9 A A A Frequencies -- 205.1915 221.3758 252.6170 Red. masses -- 1.6303 2.0745 4.3253 Frc consts -- 0.0404 0.0599 0.1626 IR Inten -- 0.9394 0.3076 0.4550 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.03 -0.00 0.01 -0.04 -0.01 -0.02 0.04 2 6 -0.00 -0.03 -0.02 0.00 -0.03 -0.07 0.02 0.05 -0.05 3 6 -0.00 -0.03 -0.01 0.02 -0.02 -0.09 0.06 0.13 -0.26 4 6 -0.01 -0.02 0.01 0.00 -0.02 -0.00 0.05 0.09 -0.15 5 6 -0.02 -0.01 -0.00 -0.02 -0.01 -0.02 0.08 0.07 -0.14 6 6 -0.03 -0.03 0.04 -0.05 -0.05 0.07 0.05 0.03 -0.01 7 6 -0.03 -0.04 0.03 -0.03 -0.07 0.06 0.03 -0.00 0.10 8 1 -0.04 -0.06 0.05 -0.06 -0.11 0.13 0.01 -0.05 0.28 9 1 -0.04 -0.03 0.06 -0.07 -0.07 0.12 0.03 -0.01 0.10 10 8 -0.01 0.04 -0.06 -0.01 0.06 -0.10 0.06 -0.02 0.01 11 6 -0.00 0.01 0.00 -0.00 0.01 0.01 0.00 -0.05 0.01 12 8 0.00 -0.01 0.04 0.01 -0.03 0.13 -0.02 -0.06 0.23 13 1 -0.00 0.05 0.03 0.03 0.09 0.03 0.11 0.00 -0.07 14 1 0.00 -0.03 -0.00 -0.04 -0.07 -0.03 -0.15 -0.07 -0.08 15 1 0.01 -0.03 -0.02 0.03 -0.01 -0.12 0.08 0.15 -0.32 16 8 0.01 0.01 0.10 0.02 0.03 0.07 -0.03 -0.03 -0.04 17 6 0.00 -0.01 0.01 0.02 0.02 0.01 -0.03 -0.01 -0.00 18 6 0.01 -0.02 -0.03 0.01 0.01 0.01 -0.04 -0.00 0.00 19 7 0.02 -0.02 -0.04 0.02 0.00 -0.03 -0.05 -0.00 0.07 20 6 0.06 0.11 -0.06 0.01 0.07 -0.03 -0.11 -0.10 0.09 21 1 -0.32 0.49 0.07 0.41 -0.23 -0.04 -0.38 0.07 0.03 22 1 -0.03 -0.36 -0.00 0.10 0.59 -0.08 -0.17 -0.43 0.16 23 1 0.52 0.31 -0.25 -0.46 -0.08 0.01 0.17 -0.03 0.09 24 1 0.01 -0.05 -0.05 0.04 0.02 0.04 -0.08 -0.00 -0.03 25 1 0.03 0.01 -0.05 -0.03 0.00 0.03 0.01 -0.00 -0.01 26 1 -0.04 -0.04 0.01 -0.02 0.02 -0.01 -0.00 -0.01 0.01 27 1 0.05 0.01 -0.01 0.05 0.00 -0.02 -0.05 -0.00 0.01 28 1 -0.04 0.07 -0.05 -0.07 0.05 -0.05 -0.01 -0.09 0.07 10 11 12 A A A Frequencies -- 283.3995 340.4094 354.4663 Red. masses -- 5.7556 4.0940 5.3524 Frc consts -- 0.2724 0.2795 0.3962 IR Inten -- 0.1665 5.6498 0.8537 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.06 0.06 -0.02 0.11 0.04 0.01 -0.06 -0.05 2 6 0.01 0.00 0.03 0.01 0.00 -0.10 0.02 0.07 -0.20 3 6 -0.07 -0.00 -0.04 -0.01 -0.07 -0.07 0.04 0.10 -0.13 4 6 -0.11 0.02 -0.06 0.00 -0.13 0.05 -0.03 0.02 0.22 5 6 -0.14 0.03 -0.07 -0.06 -0.12 0.07 0.00 -0.03 0.31 6 6 -0.10 0.06 -0.03 -0.02 -0.09 0.03 -0.01 0.02 0.11 7 6 -0.08 0.02 0.03 0.00 -0.02 -0.08 0.03 0.08 -0.19 8 1 -0.13 -0.03 0.03 0.01 -0.01 -0.13 0.05 0.13 -0.31 9 1 -0.07 0.04 -0.02 0.02 -0.10 0.01 -0.04 0.07 0.02 10 8 -0.16 -0.01 -0.00 -0.06 0.06 -0.06 0.09 0.04 -0.13 11 6 -0.17 -0.01 0.00 0.05 0.08 0.02 -0.02 -0.06 -0.06 12 8 -0.16 -0.00 -0.01 0.11 -0.03 0.01 -0.07 0.03 -0.03 13 1 -0.18 -0.01 0.01 0.06 0.16 0.07 -0.07 -0.09 -0.02 14 1 -0.15 -0.02 0.01 0.07 0.07 0.03 0.03 -0.15 -0.05 15 1 -0.11 0.01 -0.04 -0.05 -0.03 -0.12 0.12 0.15 -0.33 16 8 0.25 -0.02 0.01 -0.10 0.13 -0.04 0.08 -0.07 0.05 17 6 0.24 0.04 -0.04 -0.08 -0.01 -0.02 0.07 0.00 0.02 18 6 0.19 0.02 -0.11 0.10 -0.01 -0.09 -0.01 0.00 0.08 19 7 0.13 -0.02 0.09 0.05 0.17 0.12 -0.00 -0.08 0.01 20 6 0.01 -0.06 0.12 0.01 -0.10 0.15 -0.15 -0.04 0.04 21 1 -0.06 -0.07 0.04 -0.11 -0.13 -0.03 -0.30 0.03 -0.01 22 1 -0.01 -0.10 0.20 -0.02 -0.30 0.16 -0.19 -0.12 0.20 23 1 0.01 -0.07 0.14 0.13 -0.15 0.36 -0.14 -0.01 -0.04 24 1 0.03 -0.03 -0.26 -0.03 -0.17 -0.27 0.03 0.10 0.15 25 1 0.36 0.10 -0.20 0.38 0.03 -0.20 -0.14 -0.03 0.13 26 1 0.24 0.01 -0.02 -0.11 -0.10 0.02 0.07 0.06 -0.02 27 1 0.27 0.11 -0.04 -0.12 -0.02 0.01 0.10 -0.01 -0.01 28 1 0.11 -0.12 0.09 -0.13 0.04 0.08 -0.09 -0.11 -0.03 13 14 15 A A A Frequencies -- 421.5936 429.1369 479.7989 Red. masses -- 2.5165 3.1240 3.8497 Frc consts -- 0.2635 0.3390 0.5222 IR Inten -- 3.2871 4.9682 7.8062 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.07 0.06 -0.04 -0.03 -0.01 -0.01 -0.08 0.05 2 6 -0.03 -0.06 0.03 -0.01 -0.04 -0.12 -0.01 0.16 0.01 3 6 0.04 0.04 -0.08 0.02 -0.05 0.13 -0.07 0.09 0.01 4 6 -0.00 0.03 0.10 0.03 0.13 -0.10 0.01 -0.09 -0.09 5 6 0.03 0.02 0.10 0.07 0.11 -0.06 -0.05 -0.10 -0.03 6 6 -0.01 0.05 -0.09 -0.06 -0.04 0.19 0.05 -0.06 0.11 7 6 -0.02 -0.06 0.03 -0.00 -0.03 -0.15 0.05 0.20 -0.06 8 1 -0.04 -0.07 0.04 -0.02 -0.03 -0.21 0.13 0.29 -0.09 9 1 -0.06 0.14 -0.28 -0.22 -0.11 0.52 0.23 -0.17 0.25 10 8 0.06 -0.01 0.00 0.08 -0.02 0.01 -0.08 0.02 -0.04 11 6 -0.00 -0.04 -0.02 -0.01 -0.07 -0.02 0.04 0.07 0.03 12 8 -0.04 0.02 -0.01 -0.06 0.04 0.02 0.09 -0.06 0.03 13 1 -0.02 -0.08 -0.04 -0.02 -0.12 -0.04 0.07 0.15 0.06 14 1 -0.00 -0.05 -0.02 -0.02 -0.09 -0.03 0.04 0.07 0.03 15 1 0.14 0.07 -0.26 0.09 -0.20 0.46 -0.27 0.12 0.10 16 8 -0.01 -0.02 0.03 -0.01 0.01 0.02 0.04 -0.12 0.03 17 6 -0.04 0.03 -0.03 -0.02 0.02 -0.01 0.01 0.03 -0.02 18 6 -0.05 0.02 -0.13 -0.00 0.01 -0.06 -0.11 0.02 -0.07 19 7 -0.09 0.01 0.07 -0.02 0.03 0.05 -0.11 -0.10 0.04 20 6 0.15 0.02 0.02 0.04 -0.01 0.05 0.08 0.02 -0.00 21 1 0.36 -0.03 0.17 0.09 -0.04 0.06 0.26 0.03 0.20 22 1 0.22 0.12 -0.26 0.06 -0.02 -0.03 0.13 0.11 -0.22 23 1 0.19 0.00 0.09 0.07 -0.03 0.11 0.12 0.04 -0.04 24 1 -0.23 -0.11 -0.33 -0.10 -0.07 -0.17 -0.22 0.00 -0.18 25 1 0.20 0.12 -0.26 0.14 0.06 -0.13 -0.01 0.09 -0.14 26 1 -0.03 -0.03 0.01 -0.03 -0.02 0.00 0.06 0.03 0.00 27 1 -0.01 0.13 -0.02 -0.00 0.05 -0.01 0.05 0.13 -0.01 28 1 -0.04 -0.08 0.06 -0.15 -0.06 0.01 0.06 -0.13 0.07 16 17 18 A A A Frequencies -- 577.3345 615.4245 671.0522 Red. masses -- 6.3191 4.5846 6.9438 Frc consts -- 1.2410 1.0231 1.8423 IR Inten -- 6.6564 3.3164 3.4678 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.09 0.05 0.02 0.11 0.14 -0.02 0.03 2 6 0.15 -0.13 0.11 -0.03 -0.10 0.32 0.26 0.02 -0.09 3 6 0.01 -0.20 -0.13 0.07 0.06 -0.07 0.26 -0.06 0.02 4 6 -0.09 0.04 -0.09 0.08 0.06 -0.18 0.14 -0.06 0.12 5 6 -0.03 -0.01 0.07 -0.05 -0.02 0.14 -0.14 0.14 -0.06 6 6 0.24 0.07 0.12 -0.16 -0.03 0.07 -0.09 0.28 0.08 7 6 0.34 -0.09 -0.10 -0.12 0.07 -0.16 -0.06 0.11 0.03 8 1 0.30 -0.09 -0.30 -0.12 0.17 -0.64 -0.34 -0.17 0.14 9 1 0.28 0.07 0.10 -0.18 0.05 -0.10 -0.08 0.21 0.26 10 8 -0.11 0.09 -0.03 0.02 -0.02 -0.05 -0.18 -0.12 -0.05 11 6 -0.17 0.08 0.03 0.03 -0.08 -0.03 -0.04 -0.09 -0.04 12 8 -0.14 0.09 0.03 0.05 -0.06 0.06 0.07 -0.14 -0.07 13 1 -0.20 0.07 0.05 0.05 -0.05 -0.02 0.00 0.05 0.02 14 1 -0.15 0.06 0.04 0.02 -0.08 -0.03 -0.01 -0.05 -0.01 15 1 0.08 -0.21 -0.16 0.09 0.11 -0.21 0.28 -0.09 0.06 16 8 -0.03 -0.00 -0.03 -0.01 0.06 -0.03 -0.03 -0.06 0.04 17 6 -0.05 -0.03 0.01 0.00 -0.01 0.00 -0.08 -0.05 0.02 18 6 -0.07 -0.01 -0.00 0.03 -0.01 0.02 -0.10 0.01 -0.01 19 7 -0.05 0.01 -0.01 0.02 0.02 -0.04 -0.06 0.14 0.01 20 6 0.01 0.01 -0.05 0.00 0.01 -0.06 -0.02 0.01 -0.04 21 1 0.07 0.02 0.03 -0.01 0.02 -0.06 0.02 -0.04 -0.07 22 1 0.03 0.03 -0.13 -0.00 0.03 -0.03 -0.01 -0.05 -0.14 23 1 0.05 0.02 -0.04 -0.01 0.02 -0.08 0.06 -0.03 0.12 24 1 -0.03 0.02 0.05 0.10 0.02 0.09 -0.03 0.01 0.05 25 1 -0.11 -0.05 0.03 -0.05 -0.05 0.06 -0.11 -0.06 0.03 26 1 -0.02 -0.06 0.04 -0.02 -0.04 0.01 -0.05 -0.10 0.06 27 1 -0.07 0.01 0.03 -0.02 -0.04 0.02 -0.06 0.05 0.03 28 1 0.18 0.06 0.08 0.20 0.12 0.07 0.16 -0.02 0.02 19 20 21 A A A Frequencies -- 695.4218 725.5678 734.2972 Red. masses -- 2.9911 5.1013 7.0060 Frc consts -- 0.8523 1.5823 2.2257 IR Inten -- 5.7918 4.8720 5.0336 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 -0.02 0.04 -0.10 -0.13 0.03 0.02 0.10 2 6 -0.03 0.01 -0.01 -0.01 0.00 0.04 0.04 -0.00 0.02 3 6 -0.03 0.02 0.00 0.02 0.06 0.05 0.16 0.14 0.03 4 6 -0.02 0.00 0.00 0.04 0.02 -0.10 0.12 -0.07 0.12 5 6 0.02 -0.01 -0.01 0.04 -0.06 0.06 0.11 0.03 -0.11 6 6 -0.01 -0.04 -0.02 0.02 -0.10 -0.04 -0.03 -0.17 -0.04 7 6 -0.01 -0.01 -0.00 0.00 -0.01 0.03 -0.00 -0.02 -0.07 8 1 0.02 0.02 0.02 0.09 0.09 -0.10 0.03 -0.02 0.12 9 1 -0.01 -0.04 -0.01 0.09 -0.06 -0.21 -0.05 -0.28 0.25 10 8 0.03 0.01 0.01 0.02 0.12 0.03 0.03 0.29 0.11 11 6 0.01 0.01 0.00 -0.08 0.02 0.02 -0.21 0.04 0.04 12 8 -0.01 0.01 0.00 -0.06 -0.07 -0.02 -0.14 -0.29 -0.15 13 1 0.01 -0.01 -0.01 -0.07 0.01 -0.01 -0.15 0.07 -0.02 14 1 0.01 0.00 -0.00 -0.14 0.05 0.00 -0.39 0.13 -0.00 15 1 -0.05 0.03 -0.00 0.02 0.06 0.06 0.26 0.13 -0.03 16 8 0.13 0.03 0.01 -0.01 -0.28 0.11 -0.02 0.13 -0.04 17 6 0.13 -0.16 -0.00 -0.08 -0.00 0.04 0.01 0.00 -0.01 18 6 -0.11 -0.15 -0.04 0.06 0.10 0.04 -0.02 -0.03 -0.01 19 7 -0.12 0.19 0.03 0.03 0.30 -0.01 -0.01 -0.11 0.00 20 6 -0.02 0.02 -0.03 -0.03 0.03 -0.08 0.01 -0.01 0.01 21 1 0.05 -0.05 -0.06 -0.12 -0.14 -0.40 0.05 0.06 0.14 22 1 0.00 -0.09 -0.22 -0.07 -0.13 -0.00 0.02 0.05 -0.02 23 1 0.12 -0.04 0.22 -0.03 -0.11 0.27 0.01 0.04 -0.13 24 1 -0.03 0.15 0.17 0.12 -0.19 -0.05 -0.02 0.08 0.04 25 1 -0.23 -0.44 0.16 0.21 0.20 -0.07 -0.10 -0.08 0.04 26 1 0.28 -0.43 0.22 -0.10 0.19 -0.09 -0.01 -0.08 0.04 27 1 0.08 0.19 0.15 0.04 -0.08 -0.08 -0.05 0.02 0.03 28 1 -0.03 0.02 -0.01 0.13 -0.16 -0.13 0.02 0.07 0.08 22 23 24 A A A Frequencies -- 747.1072 805.9865 821.4260 Red. masses -- 4.0953 2.1997 2.5421 Frc consts -- 1.3468 0.8419 1.0106 IR Inten -- 0.2821 38.0407 3.2714 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.03 0.07 -0.02 0.19 -0.08 -0.00 0.01 2 6 0.04 0.04 -0.15 0.05 0.03 -0.04 -0.04 -0.02 -0.00 3 6 0.05 -0.01 0.09 -0.01 -0.01 -0.03 -0.07 -0.06 -0.03 4 6 0.08 0.08 -0.27 -0.02 -0.00 -0.01 -0.02 -0.03 -0.02 5 6 -0.04 -0.08 0.28 -0.01 -0.06 0.08 0.00 0.05 0.02 6 6 0.02 0.07 -0.08 -0.03 -0.05 -0.12 0.02 0.14 0.04 7 6 -0.01 -0.03 0.13 -0.03 0.02 -0.06 0.02 0.02 0.00 8 1 -0.02 -0.05 0.14 -0.13 -0.19 0.57 -0.03 -0.02 0.01 9 1 0.09 0.19 -0.45 -0.09 -0.25 0.45 -0.04 0.15 0.09 10 8 -0.03 0.07 -0.03 0.04 0.00 -0.01 0.05 0.06 0.03 11 6 -0.05 -0.03 -0.01 0.01 -0.00 -0.01 0.03 -0.01 0.00 12 8 0.01 -0.09 0.01 -0.02 0.07 0.02 0.03 -0.11 -0.03 13 1 -0.03 0.01 -0.00 -0.02 -0.06 -0.02 0.06 0.02 -0.01 14 1 -0.07 0.01 -0.00 0.03 -0.03 -0.01 -0.01 0.02 -0.00 15 1 0.00 -0.19 0.59 -0.11 -0.10 0.30 -0.12 -0.05 -0.03 16 8 0.01 0.07 -0.02 -0.02 -0.01 -0.02 0.06 0.05 -0.04 17 6 0.01 -0.00 -0.01 -0.00 -0.01 0.01 0.06 -0.01 0.06 18 6 -0.04 -0.03 -0.02 0.03 0.02 0.02 0.06 -0.08 0.11 19 7 -0.01 -0.08 0.01 -0.01 0.03 0.01 -0.09 0.03 0.04 20 6 0.01 -0.01 0.05 -0.03 -0.00 -0.12 -0.04 -0.01 -0.12 21 1 0.03 0.02 0.12 0.00 0.02 -0.06 0.01 0.01 -0.04 22 1 0.02 0.02 0.03 -0.02 0.01 -0.16 -0.02 -0.02 -0.22 23 1 0.02 0.02 -0.02 0.01 0.01 -0.13 0.02 -0.00 -0.08 24 1 -0.06 0.06 0.00 0.06 -0.01 0.03 -0.08 -0.44 -0.17 25 1 -0.07 -0.07 0.02 0.03 0.03 0.01 0.31 0.22 -0.14 26 1 0.03 -0.07 0.04 -0.04 0.02 -0.02 -0.08 0.31 -0.21 27 1 -0.02 0.06 0.03 -0.01 -0.08 -0.01 0.16 -0.40 -0.13 28 1 -0.13 0.02 -0.02 0.15 -0.02 0.18 -0.14 -0.06 0.03 25 26 27 A A A Frequencies -- 823.0004 848.2257 875.0117 Red. masses -- 4.1322 1.8733 2.7928 Frc consts -- 1.6490 0.7941 1.2598 IR Inten -- 22.4951 11.2749 7.7353 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.05 0.01 -0.06 -0.01 -0.11 0.10 0.17 -0.10 2 6 0.02 0.00 0.01 -0.06 -0.04 0.08 0.11 0.03 0.01 3 6 -0.16 -0.19 -0.10 -0.00 0.02 0.06 0.03 -0.09 0.04 4 6 -0.08 -0.09 -0.05 0.01 0.03 -0.03 0.01 -0.02 -0.03 5 6 0.00 0.05 0.02 -0.01 -0.00 0.07 -0.01 -0.04 -0.00 6 6 -0.04 0.15 0.03 0.05 0.08 -0.09 -0.05 -0.07 -0.06 7 6 -0.05 0.06 0.00 0.05 -0.01 -0.07 -0.07 0.06 0.01 8 1 -0.19 -0.07 0.02 0.00 -0.13 0.39 -0.10 0.03 -0.01 9 1 -0.13 0.14 0.14 -0.10 -0.18 0.72 0.03 -0.15 0.08 10 8 0.20 0.13 0.08 -0.05 -0.00 -0.02 0.06 0.02 0.01 11 6 0.07 -0.01 0.01 -0.01 -0.02 -0.01 -0.02 -0.01 -0.00 12 8 -0.00 -0.12 -0.03 0.04 -0.04 0.00 -0.04 0.08 0.02 13 1 0.08 -0.09 -0.07 0.01 0.05 0.02 -0.05 -0.11 -0.04 14 1 -0.02 -0.01 -0.03 0.01 0.02 0.01 -0.03 -0.05 -0.02 15 1 -0.39 -0.14 -0.05 0.10 0.13 -0.32 0.02 0.06 -0.34 16 8 -0.04 -0.10 0.03 0.01 -0.01 0.01 0.06 -0.01 -0.02 17 6 -0.03 -0.00 -0.04 0.00 0.02 -0.01 -0.04 -0.06 0.06 18 6 -0.04 0.08 -0.08 -0.00 -0.01 -0.01 -0.13 -0.02 0.05 19 7 0.08 -0.02 -0.04 0.02 -0.00 -0.02 -0.04 -0.05 -0.03 20 6 0.03 0.01 0.08 0.02 0.01 0.07 0.01 0.00 0.10 21 1 -0.01 -0.00 0.02 -0.02 -0.02 -0.01 0.04 0.01 0.15 22 1 0.02 0.01 0.17 0.01 -0.01 0.13 0.02 0.01 0.05 23 1 -0.01 -0.00 0.06 -0.02 -0.02 0.09 0.03 0.01 0.10 24 1 0.06 0.35 0.11 -0.00 0.01 0.00 -0.25 -0.32 -0.18 25 1 -0.22 -0.13 0.10 -0.02 -0.03 0.00 0.02 0.28 -0.17 26 1 0.10 -0.20 0.14 0.03 -0.01 0.02 -0.08 0.28 -0.18 27 1 -0.09 0.31 0.09 0.00 0.07 0.01 0.12 -0.28 -0.11 28 1 0.15 0.07 -0.01 -0.07 0.02 -0.12 0.23 0.17 -0.12 28 29 30 A A A Frequencies -- 891.6615 909.5807 930.7808 Red. masses -- 1.7236 3.9288 3.1960 Frc consts -- 0.8074 1.9151 1.6314 IR Inten -- 23.1969 28.8434 39.3785 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.06 -0.03 0.23 0.06 -0.01 0.17 0.14 2 6 -0.03 -0.03 0.08 -0.06 0.01 -0.03 -0.02 0.03 -0.05 3 6 0.02 0.07 -0.16 -0.02 0.06 0.04 -0.05 0.05 0.06 4 6 -0.01 -0.01 0.07 -0.00 0.05 0.01 -0.01 0.04 -0.00 5 6 0.00 0.01 0.01 0.02 0.04 0.01 0.02 0.04 0.00 6 6 0.00 0.01 -0.01 -0.02 -0.00 0.01 -0.04 -0.02 0.04 7 6 0.01 -0.02 -0.02 0.06 -0.13 -0.04 0.06 -0.12 -0.06 8 1 0.01 -0.03 0.02 0.08 -0.13 -0.01 0.02 -0.20 0.18 9 1 -0.05 -0.01 0.08 -0.25 0.10 -0.08 -0.24 0.16 -0.29 10 8 -0.01 -0.01 -0.01 -0.07 -0.01 -0.01 -0.05 0.00 0.00 11 6 0.01 0.01 -0.00 0.00 -0.03 -0.01 0.01 -0.04 -0.02 12 8 0.01 -0.01 -0.01 0.06 -0.05 -0.01 0.05 -0.04 -0.00 13 1 0.01 0.03 0.02 0.04 0.07 0.03 0.04 0.05 0.02 14 1 0.02 0.01 0.00 0.03 0.04 0.01 0.03 0.03 0.01 15 1 -0.11 -0.27 0.87 0.04 0.09 -0.08 -0.04 0.14 -0.18 16 8 0.03 -0.03 -0.00 -0.04 -0.11 -0.01 0.05 -0.13 -0.03 17 6 -0.00 -0.00 0.01 0.11 -0.23 0.03 -0.06 0.16 -0.02 18 6 -0.04 -0.02 0.01 0.05 0.25 -0.01 -0.09 -0.16 0.01 19 7 0.01 -0.00 -0.03 -0.03 -0.05 0.01 0.08 0.01 -0.02 20 6 0.02 0.01 0.06 -0.02 -0.01 -0.02 0.02 0.00 -0.01 21 1 -0.01 -0.01 0.01 0.05 0.03 0.11 -0.03 0.02 -0.05 22 1 0.01 -0.00 0.11 0.01 0.04 -0.10 0.00 0.00 0.09 23 1 -0.00 -0.01 0.08 0.03 0.02 -0.06 -0.03 0.00 -0.04 24 1 -0.06 -0.11 -0.04 -0.20 0.45 -0.14 0.07 -0.36 0.05 25 1 -0.01 0.07 -0.05 0.06 0.30 -0.05 -0.07 -0.11 -0.02 26 1 0.01 0.10 -0.05 0.08 -0.16 -0.04 0.13 0.33 -0.04 27 1 0.05 -0.03 -0.03 0.05 -0.40 0.02 0.09 0.39 -0.06 28 1 0.08 0.09 -0.08 0.07 0.15 0.08 0.16 0.08 0.15 31 32 33 A A A Frequencies -- 949.2919 954.8237 983.5157 Red. masses -- 4.9025 1.6018 3.7485 Frc consts -- 2.6030 0.8604 2.1363 IR Inten -- 36.7699 14.7944 19.5039 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 -0.00 -0.05 -0.04 -0.19 0.20 -0.01 2 6 0.01 -0.03 0.01 -0.01 -0.01 0.04 -0.02 -0.02 0.04 3 6 0.00 0.06 0.05 -0.00 -0.02 -0.00 0.13 -0.12 -0.03 4 6 0.02 0.00 -0.05 -0.00 -0.00 -0.00 0.07 -0.04 -0.01 5 6 -0.03 -0.01 0.02 0.01 0.00 -0.02 -0.01 -0.02 -0.00 6 6 -0.02 0.02 0.07 -0.00 -0.03 0.09 0.03 -0.01 0.01 7 6 0.01 -0.02 -0.11 0.02 0.07 -0.12 -0.08 0.13 -0.00 8 1 -0.15 -0.28 0.49 -0.10 -0.20 0.75 -0.09 0.10 0.20 9 1 -0.09 0.20 -0.32 0.14 0.15 -0.51 0.34 -0.09 -0.05 10 8 0.10 -0.19 -0.09 -0.02 0.04 0.03 0.04 -0.03 -0.02 11 6 0.13 0.36 0.14 -0.03 -0.08 -0.03 -0.05 0.06 0.03 12 8 -0.20 -0.12 -0.02 0.04 0.03 0.01 -0.05 0.03 -0.00 13 1 0.12 0.33 0.13 -0.03 -0.08 -0.03 -0.07 -0.02 -0.01 14 1 0.02 0.05 0.02 -0.02 -0.01 -0.01 -0.09 -0.03 -0.01 15 1 0.06 0.10 -0.10 -0.02 -0.01 -0.01 0.42 -0.23 0.00 16 8 0.01 0.02 -0.00 -0.00 0.03 0.00 -0.08 -0.15 0.00 17 6 -0.01 -0.03 0.02 0.01 -0.03 0.01 0.12 0.10 -0.06 18 6 -0.03 0.02 -0.00 0.00 0.02 -0.00 0.13 -0.05 0.02 19 7 0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.04 -0.03 0.04 20 6 0.01 0.01 0.03 0.01 0.01 0.02 -0.02 -0.01 -0.04 21 1 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.03 0.02 0.07 22 1 0.00 -0.00 0.05 0.00 -0.01 0.03 -0.01 0.01 -0.12 23 1 -0.01 -0.00 0.03 -0.00 -0.01 0.04 0.02 0.01 -0.05 24 1 -0.03 -0.02 -0.02 -0.01 0.03 -0.01 0.01 0.12 -0.00 25 1 -0.04 0.06 -0.03 -0.01 0.03 -0.01 0.17 -0.13 0.05 26 1 -0.05 0.00 -0.02 -0.03 -0.04 -0.00 0.29 0.07 0.04 27 1 0.01 -0.09 -0.01 -0.00 -0.08 0.00 0.06 0.28 0.03 28 1 0.08 0.03 -0.03 -0.01 0.00 -0.06 -0.25 0.13 0.01 34 35 36 A A A Frequencies -- 1016.7857 1037.0025 1059.1146 Red. masses -- 2.8463 3.3221 4.9447 Frc consts -- 1.7338 2.1048 3.2679 IR Inten -- 10.3347 136.8496 140.2345 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.07 -0.11 -0.08 0.05 0.01 0.01 0.02 -0.02 2 6 0.04 0.00 0.03 -0.05 -0.02 0.01 0.03 -0.03 0.00 3 6 -0.02 0.03 0.00 0.02 -0.03 -0.01 0.03 0.01 0.01 4 6 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.05 0.09 0.02 5 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.10 -0.04 -0.03 6 6 -0.03 -0.01 -0.01 0.02 0.01 0.01 -0.00 -0.03 -0.01 7 6 0.03 -0.03 -0.02 -0.03 0.05 0.00 0.04 0.02 0.01 8 1 -0.00 -0.09 0.05 0.00 0.07 0.07 0.03 0.01 0.04 9 1 -0.15 0.04 -0.03 0.15 -0.03 0.01 0.30 -0.13 -0.02 10 8 -0.00 0.01 0.00 0.01 -0.01 -0.01 -0.14 0.13 0.09 11 6 0.02 -0.01 -0.01 -0.03 0.01 0.01 0.41 -0.08 -0.14 12 8 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.21 -0.06 0.02 13 1 0.02 -0.00 0.00 -0.02 0.01 -0.00 0.20 -0.10 0.05 14 1 0.03 -0.00 -0.00 -0.04 0.01 0.01 0.53 -0.15 -0.08 15 1 -0.15 0.06 0.04 0.15 -0.08 0.01 0.35 -0.10 0.02 16 8 0.08 -0.01 0.02 0.21 0.02 -0.01 -0.02 -0.01 0.01 17 6 -0.19 0.04 -0.03 -0.24 -0.10 -0.04 0.02 0.01 -0.03 18 6 0.22 -0.00 0.02 -0.07 0.09 0.05 -0.02 -0.01 0.03 19 7 -0.15 -0.05 0.04 0.11 -0.03 0.10 0.01 -0.01 0.03 20 6 -0.09 -0.03 0.02 0.04 -0.02 -0.13 0.01 -0.01 -0.03 21 1 0.19 0.03 0.41 -0.14 0.03 -0.24 -0.03 0.01 -0.05 22 1 0.00 0.03 -0.46 -0.02 0.04 0.29 -0.01 0.01 0.06 23 1 0.18 0.06 -0.01 -0.18 -0.03 -0.25 -0.04 -0.01 -0.06 24 1 0.30 0.06 0.11 -0.32 0.10 -0.15 -0.15 0.02 -0.07 25 1 0.12 -0.16 0.13 0.32 -0.04 0.03 0.12 -0.02 0.00 26 1 0.02 -0.06 0.11 0.06 -0.20 0.13 0.07 -0.03 0.03 27 1 -0.26 0.19 0.07 -0.27 0.20 0.09 -0.03 0.08 0.02 28 1 0.17 -0.05 -0.08 -0.18 -0.16 0.09 -0.02 0.02 -0.02 37 38 39 A A A Frequencies -- 1068.9815 1117.6521 1141.9363 Red. masses -- 2.2843 2.6136 1.5187 Frc consts -- 1.5380 1.9236 1.1668 IR Inten -- 33.4698 37.3860 9.1859 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.00 0.11 0.11 -0.01 -0.03 0.02 0.00 0.00 2 6 -0.08 -0.01 -0.04 -0.04 0.03 -0.00 -0.00 -0.01 -0.01 3 6 0.02 -0.05 -0.01 -0.05 -0.14 -0.05 -0.01 0.02 0.00 4 6 -0.01 0.03 0.01 -0.09 0.14 0.03 -0.02 0.03 0.01 5 6 0.01 0.00 0.00 0.15 0.07 0.05 -0.02 -0.02 -0.01 6 6 0.04 0.00 0.01 -0.02 -0.10 -0.04 0.01 0.01 0.00 7 6 -0.04 0.05 0.02 -0.03 0.09 0.03 -0.01 -0.01 -0.00 8 1 0.02 0.11 0.01 0.31 0.38 0.18 -0.09 -0.08 -0.04 9 1 0.25 -0.07 0.01 -0.28 -0.01 -0.05 0.17 -0.05 0.01 10 8 -0.02 0.01 0.00 -0.06 -0.04 -0.03 -0.01 0.02 -0.05 11 6 0.03 -0.00 -0.01 -0.01 0.01 0.02 0.05 -0.08 0.16 12 8 -0.01 -0.02 -0.00 0.04 -0.08 -0.02 -0.01 0.03 -0.04 13 1 0.03 0.04 0.02 0.14 0.37 0.13 0.62 -0.06 -0.36 14 1 0.04 0.01 0.00 0.00 0.13 0.04 -0.57 0.23 -0.08 15 1 0.34 -0.15 -0.02 0.37 -0.29 -0.04 0.06 -0.01 0.01 16 8 0.11 -0.02 -0.04 -0.03 0.02 0.02 -0.01 -0.00 0.00 17 6 -0.09 -0.04 0.08 0.01 0.01 -0.02 0.00 0.00 -0.01 18 6 0.05 0.03 -0.10 -0.02 -0.01 0.03 -0.00 -0.00 0.01 19 7 0.00 0.02 -0.12 -0.01 -0.00 0.02 -0.00 0.00 -0.00 20 6 -0.01 0.02 0.09 -0.01 -0.01 -0.01 -0.00 -0.01 0.00 21 1 0.07 -0.02 0.11 0.01 0.01 0.03 0.00 0.01 0.03 22 1 0.02 -0.01 -0.13 -0.00 0.01 -0.02 0.00 0.01 0.00 23 1 0.11 0.02 0.15 0.00 0.00 -0.02 -0.00 0.00 -0.02 24 1 0.49 -0.07 0.21 -0.08 -0.05 -0.04 -0.01 -0.01 -0.01 25 1 -0.40 0.10 -0.02 0.08 -0.01 0.00 0.02 0.00 -0.00 26 1 -0.19 0.13 -0.08 0.04 -0.04 0.02 0.02 -0.00 0.00 27 1 0.08 -0.22 -0.08 -0.05 0.05 0.03 -0.01 0.01 0.00 28 1 -0.08 -0.05 0.12 0.24 0.01 -0.04 0.04 0.02 -0.01 40 41 42 A A A Frequencies -- 1148.6993 1157.5666 1173.7016 Red. masses -- 1.5492 1.4612 1.9555 Frc consts -- 1.2044 1.1536 1.5872 IR Inten -- 0.5541 10.6302 6.3160 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 0.00 0.02 0.02 -0.00 0.02 0.04 -0.08 2 6 -0.04 -0.01 -0.02 -0.00 0.00 0.00 0.01 -0.00 0.03 3 6 -0.03 0.03 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.01 4 6 -0.05 0.04 0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 5 6 0.06 0.01 0.01 0.01 0.00 0.00 0.02 0.01 0.01 6 6 0.09 0.01 0.02 0.02 -0.00 0.00 0.01 -0.01 -0.00 7 6 -0.11 -0.04 -0.03 -0.02 -0.01 -0.01 -0.01 0.00 -0.01 8 1 -0.48 -0.35 -0.19 -0.12 -0.09 -0.05 -0.07 -0.06 0.00 9 1 0.61 -0.15 0.03 0.13 -0.04 0.00 0.04 -0.02 -0.00 10 8 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 11 6 -0.03 0.01 -0.03 -0.00 -0.00 -0.00 0.00 -0.00 0.00 12 8 0.04 -0.03 0.00 0.01 -0.01 -0.00 0.00 -0.01 -0.00 13 1 -0.10 0.13 0.12 0.01 0.03 0.02 0.02 0.05 0.02 14 1 0.12 0.02 0.04 0.01 0.01 0.01 -0.00 0.00 0.00 15 1 0.05 0.01 0.01 0.01 -0.00 0.00 -0.03 -0.00 0.01 16 8 -0.02 0.00 0.01 -0.01 0.01 -0.00 -0.01 -0.01 -0.03 17 6 0.01 -0.00 -0.02 -0.01 0.02 0.01 -0.01 0.04 0.15 18 6 -0.01 -0.00 0.03 -0.00 -0.01 0.00 -0.02 -0.04 -0.12 19 7 -0.02 0.02 -0.00 0.04 -0.11 0.04 0.07 0.02 0.13 20 6 -0.00 -0.03 0.01 -0.04 0.13 -0.04 -0.03 -0.05 -0.06 21 1 0.00 0.06 0.14 0.08 -0.24 -0.43 0.05 0.05 0.17 22 1 0.01 0.07 0.03 -0.06 -0.31 -0.30 -0.00 0.07 -0.09 23 1 -0.02 0.03 -0.15 0.14 -0.10 0.65 0.04 0.03 -0.19 24 1 -0.03 -0.07 -0.02 -0.09 0.11 -0.02 -0.09 0.43 0.04 25 1 0.06 0.02 -0.00 0.01 -0.02 0.01 -0.15 -0.26 0.05 26 1 0.06 -0.03 0.02 -0.03 0.03 -0.01 -0.47 0.14 -0.11 27 1 -0.03 0.06 0.02 -0.01 -0.01 -0.00 0.43 -0.07 -0.19 28 1 0.17 0.07 -0.03 0.06 -0.02 0.01 -0.07 -0.23 0.03 43 44 45 A A A Frequencies -- 1204.5968 1210.2072 1222.1761 Red. masses -- 1.4609 1.5286 1.4196 Frc consts -- 1.2490 1.3190 1.2494 IR Inten -- 2.0713 1.7095 5.0264 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.00 0.02 -0.02 -0.00 -0.02 -0.05 -0.00 -0.00 2 6 0.10 -0.01 0.01 0.02 -0.02 0.02 0.10 -0.02 0.02 3 6 -0.01 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 4 6 0.01 0.04 0.01 0.02 0.00 0.00 -0.00 0.05 0.02 5 6 0.05 0.02 0.02 0.01 0.01 0.01 0.09 0.02 0.02 6 6 -0.01 -0.04 -0.01 -0.00 -0.01 -0.00 -0.00 -0.04 -0.01 7 6 -0.01 0.02 0.01 0.00 0.01 -0.00 -0.02 0.03 0.01 8 1 -0.11 -0.07 -0.05 0.00 0.01 0.02 -0.13 -0.06 -0.03 9 1 0.05 -0.06 -0.01 0.03 -0.02 -0.00 -0.02 -0.03 -0.02 10 8 -0.03 -0.01 0.02 -0.00 -0.00 0.02 -0.05 -0.01 -0.04 11 6 0.01 -0.02 -0.01 -0.00 -0.01 -0.01 0.02 0.01 0.01 12 8 -0.01 0.01 -0.02 -0.01 0.02 -0.01 -0.02 -0.03 0.01 13 1 0.19 0.53 0.20 0.12 0.35 0.13 -0.09 -0.31 -0.12 14 1 -0.14 -0.39 -0.16 -0.12 -0.34 -0.14 0.17 0.54 0.20 15 1 -0.41 0.12 -0.03 -0.18 0.06 -0.00 -0.37 0.10 -0.02 16 8 0.02 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.01 17 6 -0.01 0.01 0.02 0.02 -0.03 -0.05 -0.00 -0.00 -0.02 18 6 0.05 -0.02 -0.02 -0.07 0.04 0.02 -0.01 -0.01 -0.03 19 7 -0.07 -0.01 -0.02 0.13 0.02 0.01 0.03 0.01 0.00 20 6 0.06 0.02 0.01 -0.10 -0.03 -0.00 -0.01 -0.01 -0.00 21 1 -0.12 0.01 -0.20 0.18 -0.02 0.31 0.02 0.00 0.04 22 1 0.01 -0.02 0.24 -0.01 0.03 -0.40 0.00 0.01 -0.05 23 1 -0.14 -0.04 0.01 0.23 0.07 -0.01 0.03 0.01 -0.01 24 1 -0.01 0.14 -0.00 0.10 -0.27 0.03 0.01 0.05 0.01 25 1 0.02 -0.07 0.02 -0.09 0.19 -0.06 -0.10 0.03 -0.03 26 1 -0.03 0.04 -0.01 0.19 -0.02 0.01 0.24 0.20 -0.04 27 1 -0.03 -0.09 0.00 -0.06 0.09 0.04 -0.24 -0.20 0.09 28 1 -0.14 0.08 -0.01 -0.28 -0.11 0.04 -0.31 -0.02 0.02 46 47 48 A A A Frequencies -- 1225.9211 1263.4384 1287.3867 Red. masses -- 1.2029 4.8574 1.4337 Frc consts -- 1.0652 4.5684 1.4000 IR Inten -- 6.2491 301.5637 10.2865 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.00 0.01 -0.02 0.00 0.01 0.02 0.05 -0.05 2 6 0.04 -0.00 0.01 0.16 -0.16 -0.02 0.02 0.02 0.03 3 6 0.00 -0.01 -0.00 -0.14 0.09 0.01 -0.01 0.01 -0.00 4 6 0.00 0.02 0.01 -0.09 0.24 0.07 -0.03 0.00 -0.00 5 6 0.04 0.01 0.01 -0.19 -0.09 -0.06 -0.00 -0.02 -0.01 6 6 -0.00 -0.02 -0.01 -0.21 -0.02 -0.04 -0.01 -0.01 -0.00 7 6 -0.01 0.01 0.00 0.17 0.08 0.05 0.02 0.00 0.00 8 1 -0.05 -0.02 -0.02 0.10 0.00 0.01 -0.12 -0.12 -0.05 9 1 -0.03 -0.01 -0.01 0.55 -0.29 -0.01 -0.07 0.01 -0.01 10 8 -0.02 -0.00 -0.01 0.14 -0.03 0.01 0.01 0.00 0.00 11 6 0.01 0.00 0.00 -0.09 0.03 -0.00 -0.00 -0.00 0.00 12 8 -0.01 -0.01 0.00 0.12 -0.08 -0.01 0.01 -0.00 -0.00 13 1 -0.02 -0.09 -0.04 -0.12 0.02 0.03 0.01 0.02 0.01 14 1 0.06 0.19 0.07 0.09 0.05 0.08 0.00 0.00 0.00 15 1 -0.18 0.05 -0.01 0.32 -0.06 0.04 0.15 -0.05 0.02 16 8 -0.00 -0.01 -0.04 -0.01 -0.02 -0.02 -0.03 0.02 0.02 17 6 0.01 -0.02 0.01 0.00 0.00 0.01 0.02 -0.03 -0.03 18 6 0.00 0.05 0.06 0.00 0.00 0.00 0.00 0.03 -0.05 19 7 -0.01 -0.02 -0.03 0.00 -0.00 -0.01 -0.05 -0.04 0.10 20 6 -0.01 0.01 0.01 -0.01 0.00 0.00 0.06 0.01 -0.05 21 1 0.01 -0.02 -0.01 0.03 -0.01 0.02 -0.08 0.03 -0.15 22 1 -0.00 -0.01 -0.02 -0.00 -0.01 -0.03 -0.01 -0.05 0.24 23 1 0.01 -0.00 0.04 0.01 0.00 0.02 -0.16 -0.06 0.00 24 1 0.11 -0.24 0.01 -0.04 0.04 -0.01 0.45 -0.35 0.15 25 1 0.14 0.07 0.01 0.05 -0.03 0.01 -0.38 0.27 -0.08 26 1 -0.37 -0.42 0.09 -0.01 0.00 -0.00 0.14 0.01 -0.01 27 1 0.47 0.45 -0.17 0.04 0.03 -0.01 0.04 0.09 -0.00 28 1 -0.10 0.04 -0.01 -0.30 0.17 -0.03 -0.08 -0.40 0.13 49 50 51 A A A Frequencies -- 1301.3032 1333.3803 1359.6292 Red. masses -- 1.4497 1.2849 1.4539 Frc consts -- 1.4464 1.3460 1.5835 IR Inten -- 9.4708 2.7052 28.0791 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.00 -0.03 0.01 0.00 0.08 -0.02 0.01 2 6 0.07 0.08 0.04 0.01 0.01 0.00 -0.03 -0.08 -0.03 3 6 -0.03 0.03 0.00 0.00 -0.01 -0.00 -0.02 0.03 0.01 4 6 -0.07 -0.03 -0.02 0.00 0.01 0.00 0.01 -0.02 -0.00 5 6 0.04 -0.08 -0.02 -0.01 0.01 0.00 0.04 -0.05 -0.01 6 6 0.02 -0.01 -0.00 -0.01 -0.01 -0.00 0.02 0.03 0.01 7 6 0.03 0.04 0.02 0.01 -0.01 -0.00 -0.02 0.04 0.01 8 1 -0.44 -0.36 -0.19 0.00 -0.01 -0.01 0.03 0.08 0.04 9 1 -0.48 0.16 -0.02 0.05 -0.03 -0.00 -0.11 0.09 0.01 10 8 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.02 0.01 0.00 11 6 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 12 8 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 13 1 0.03 0.08 0.03 0.00 -0.00 -0.00 -0.02 0.01 0.02 14 1 -0.00 -0.01 -0.00 0.01 0.01 0.00 -0.02 -0.02 -0.01 15 1 0.49 -0.15 0.03 -0.03 0.00 -0.00 0.03 0.01 0.01 16 8 0.02 -0.01 -0.01 0.00 0.01 0.01 0.01 -0.02 -0.02 17 6 -0.00 0.01 0.00 -0.02 0.00 -0.02 -0.03 -0.01 -0.01 18 6 0.00 -0.01 0.01 0.07 -0.09 0.06 0.04 -0.05 0.00 19 7 0.02 0.01 -0.04 0.01 0.03 -0.05 -0.00 0.01 0.08 20 6 -0.01 -0.00 0.02 0.00 -0.00 0.02 0.00 0.00 -0.02 21 1 0.02 -0.01 0.04 -0.02 -0.01 -0.02 -0.01 -0.00 -0.04 22 1 0.00 0.02 -0.07 0.02 0.02 -0.05 -0.01 -0.02 0.01 23 1 0.04 0.02 -0.00 0.01 0.02 -0.03 -0.03 -0.01 -0.03 24 1 -0.11 0.08 -0.04 -0.37 0.33 -0.12 -0.04 0.11 0.00 25 1 0.08 -0.04 0.01 -0.36 0.51 -0.18 -0.37 0.39 -0.14 26 1 -0.03 -0.03 0.01 -0.06 -0.14 0.05 -0.02 -0.00 -0.01 27 1 -0.03 -0.04 0.01 0.02 0.12 -0.02 0.04 0.14 -0.02 28 1 -0.16 0.06 -0.02 0.16 -0.44 0.15 -0.27 0.68 -0.21 52 53 54 A A A Frequencies -- 1361.6432 1387.2307 1414.2071 Red. masses -- 1.3453 3.0145 1.6921 Frc consts -- 1.4696 3.4179 1.9939 IR Inten -- 3.9743 49.8061 20.6646 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.01 -0.10 -0.11 -0.01 -0.14 -0.02 -0.01 2 6 -0.00 -0.04 -0.02 0.04 0.23 0.07 -0.01 -0.05 -0.04 3 6 -0.01 0.01 0.00 0.08 -0.07 -0.01 -0.04 -0.01 -0.01 4 6 0.01 -0.00 0.00 -0.08 0.01 -0.01 0.09 0.03 0.02 5 6 0.02 -0.03 -0.01 -0.12 0.16 0.04 0.04 -0.06 -0.01 6 6 0.01 0.01 0.01 -0.01 -0.08 -0.03 -0.04 0.01 -0.00 7 6 -0.00 0.02 0.01 0.03 -0.11 -0.03 0.05 0.06 0.03 8 1 -0.01 0.02 0.00 0.03 -0.12 -0.05 -0.17 -0.11 -0.08 9 1 -0.06 0.04 0.01 0.18 -0.16 -0.03 -0.05 0.02 0.00 10 8 -0.01 0.00 0.00 0.04 -0.01 -0.00 -0.02 0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.00 0.00 -0.00 12 8 -0.00 0.01 0.00 0.02 -0.03 -0.01 -0.02 0.01 0.00 13 1 -0.01 0.01 0.01 0.06 -0.04 -0.07 -0.04 0.01 0.03 14 1 -0.01 0.00 -0.00 0.04 -0.02 0.02 -0.02 0.03 -0.00 15 1 -0.00 0.01 0.00 0.01 -0.04 -0.02 -0.09 -0.00 -0.02 16 8 -0.04 0.04 0.01 0.01 0.02 -0.01 0.01 0.02 0.01 17 6 -0.04 -0.12 0.03 -0.03 -0.07 0.01 0.01 -0.01 -0.01 18 6 0.03 0.01 -0.00 0.02 -0.01 -0.01 -0.01 0.01 -0.02 19 7 -0.01 -0.00 -0.04 0.02 0.01 0.07 0.04 -0.00 0.07 20 6 0.00 0.00 0.02 -0.01 -0.01 -0.00 -0.01 -0.01 -0.01 21 1 -0.02 -0.01 -0.03 -0.02 -0.04 -0.06 -0.01 -0.02 -0.02 22 1 0.01 -0.00 -0.03 0.01 -0.00 -0.10 0.00 0.03 -0.07 23 1 -0.01 0.01 -0.01 -0.01 0.03 -0.11 0.03 0.02 -0.07 24 1 -0.07 0.13 -0.03 0.05 0.07 0.04 0.14 -0.04 0.08 25 1 0.14 -0.11 0.04 -0.15 0.18 -0.07 -0.04 0.07 -0.04 26 1 0.42 0.56 -0.19 0.18 0.22 -0.08 0.04 -0.01 0.01 27 1 0.35 0.48 -0.07 0.15 0.25 -0.03 0.01 -0.02 -0.01 28 1 0.01 -0.14 0.06 0.13 0.60 -0.29 0.88 0.15 -0.16 55 56 57 A A A Frequencies -- 1425.9058 1453.3727 1469.8497 Red. masses -- 1.3299 1.1677 3.5460 Frc consts -- 1.5931 1.4533 4.5137 IR Inten -- 2.6972 6.7377 125.5720 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.02 -0.02 0.01 0.11 -0.02 0.01 2 6 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.17 0.11 0.02 3 6 0.04 0.02 0.01 0.01 -0.00 0.00 -0.10 -0.08 -0.04 4 6 -0.02 -0.05 -0.02 -0.01 0.00 -0.00 0.25 -0.05 0.02 5 6 -0.03 -0.03 -0.02 -0.00 0.00 -0.00 0.04 0.07 0.03 6 6 -0.01 0.03 0.01 0.01 -0.00 0.00 -0.18 -0.01 -0.03 7 6 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 0.20 0.04 0.04 8 1 0.09 0.07 0.03 0.01 0.01 -0.00 -0.31 -0.41 -0.18 9 1 0.02 0.02 0.01 -0.02 0.00 -0.00 0.32 -0.19 -0.02 10 8 0.06 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.01 11 6 -0.03 -0.10 -0.04 0.00 0.00 0.00 0.01 -0.03 -0.01 12 8 -0.04 0.03 0.01 0.00 -0.00 -0.00 -0.06 0.03 0.00 13 1 0.21 0.60 0.23 0.00 -0.01 -0.01 -0.06 0.12 0.15 14 1 0.21 0.62 0.25 0.00 -0.01 -0.00 -0.05 0.23 0.02 15 1 -0.00 0.04 0.01 -0.01 0.01 -0.00 0.07 -0.17 -0.04 16 8 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.01 -0.01 17 6 0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 0.00 18 6 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 -0.00 0.01 19 7 0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.01 0.00 -0.02 20 6 -0.00 -0.00 -0.00 -0.03 0.00 -0.11 0.01 0.00 -0.01 21 1 0.00 -0.00 0.00 0.32 0.15 0.49 0.00 0.07 0.09 22 1 -0.00 0.00 0.00 -0.14 -0.03 0.56 -0.01 -0.01 0.05 23 1 0.01 0.00 -0.00 0.14 -0.16 0.45 -0.04 -0.05 0.11 24 1 0.01 -0.00 0.01 0.01 0.10 0.05 -0.09 0.00 -0.06 25 1 -0.00 0.01 -0.00 0.06 0.08 -0.06 -0.03 -0.03 0.03 26 1 0.00 -0.00 0.00 0.04 0.02 0.00 -0.03 0.03 -0.02 27 1 0.00 -0.00 -0.00 0.03 0.02 -0.02 -0.01 0.04 0.02 28 1 0.06 0.01 -0.01 0.07 0.03 -0.02 -0.39 0.04 0.03 58 59 60 A A A Frequencies -- 1493.4436 1504.6928 1509.1616 Red. masses -- 1.0521 1.0943 1.0482 Frc consts -- 1.3826 1.4598 1.4066 IR Inten -- 12.8758 14.1561 10.7678 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.00 0.01 0.01 -0.00 0.01 0.00 0.00 2 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 3 6 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 4 6 0.01 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 5 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 6 6 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 7 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 8 1 -0.01 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.01 0.00 9 1 0.01 -0.00 -0.00 0.02 -0.01 0.00 0.01 -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 -0.01 -0.00 0.01 -0.00 -0.00 0.00 14 1 -0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 15 1 0.01 -0.01 0.00 0.02 -0.01 0.00 0.01 -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 -0.00 0.00 0.01 -0.01 -0.00 -0.01 0.01 0.00 18 6 -0.01 -0.01 -0.00 -0.06 -0.05 -0.00 0.01 0.00 -0.00 19 7 -0.01 0.01 -0.00 -0.01 -0.01 -0.00 -0.02 -0.01 0.01 20 6 -0.02 0.05 0.02 0.01 -0.01 0.01 -0.04 -0.03 0.00 21 1 0.51 -0.42 -0.05 -0.16 0.05 -0.08 0.02 -0.27 -0.32 22 1 -0.13 -0.47 0.22 0.05 0.16 -0.08 0.01 0.49 0.29 23 1 -0.00 0.20 -0.44 0.05 -0.01 0.04 0.65 0.18 -0.04 24 1 0.06 0.07 0.09 0.31 0.35 0.46 0.00 -0.03 -0.02 25 1 0.10 0.06 -0.07 0.50 0.30 -0.34 -0.04 -0.01 0.02 26 1 -0.05 0.01 -0.03 -0.11 0.03 -0.08 0.10 -0.03 0.07 27 1 -0.04 0.02 0.04 -0.10 0.07 0.09 0.08 -0.07 -0.08 28 1 -0.02 -0.03 0.01 -0.05 -0.03 0.01 -0.03 -0.00 0.01 61 62 63 A A A Frequencies -- 1525.1170 1531.3467 1541.1708 Red. masses -- 2.7286 1.0894 1.1947 Frc consts -- 3.7394 1.5052 1.6719 IR Inten -- 153.6036 1.1468 12.4516 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 0.01 0.01 -0.00 0.00 -0.01 -0.00 -0.00 2 6 -0.16 0.00 -0.02 -0.01 0.00 0.00 0.02 -0.01 -0.00 3 6 0.13 -0.09 -0.01 0.00 -0.00 -0.00 -0.03 0.02 0.00 4 6 0.03 0.17 0.06 0.00 0.00 0.00 0.02 -0.05 -0.01 5 6 -0.16 -0.07 -0.05 -0.00 0.00 0.00 0.05 0.02 0.01 6 6 0.13 -0.07 -0.00 0.00 -0.00 -0.00 -0.04 0.01 -0.00 7 6 0.04 0.08 0.03 0.00 0.00 0.00 0.01 -0.00 -0.00 8 1 -0.33 -0.23 -0.12 -0.01 -0.01 -0.00 0.03 0.02 0.01 9 1 -0.43 0.11 -0.02 -0.00 -0.00 -0.00 0.09 -0.03 0.00 10 8 0.04 0.01 0.01 0.00 -0.00 0.00 -0.02 0.01 0.00 11 6 -0.05 0.01 0.00 -0.00 -0.00 0.00 -0.08 0.02 0.01 12 8 0.01 -0.03 -0.01 -0.00 -0.00 -0.00 -0.02 0.00 0.00 13 1 0.23 0.05 -0.23 0.01 0.00 -0.01 0.48 0.03 -0.50 14 1 0.30 -0.10 0.14 0.01 -0.00 0.00 0.58 -0.29 0.24 15 1 -0.47 0.11 -0.03 -0.00 -0.00 0.00 0.10 -0.03 0.01 16 8 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 17 6 0.00 0.00 -0.00 -0.06 0.05 0.00 0.00 -0.00 -0.00 18 6 -0.01 -0.01 0.00 -0.02 -0.01 -0.00 0.00 0.00 -0.00 19 7 -0.01 -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 0.01 0.01 -0.00 -0.00 -0.00 21 1 -0.00 -0.01 -0.02 -0.00 0.02 0.03 -0.00 -0.00 -0.00 22 1 0.00 0.02 0.01 0.00 -0.11 -0.07 0.00 0.00 0.00 23 1 0.02 0.01 -0.00 -0.13 -0.01 -0.04 0.00 0.00 0.00 24 1 0.00 0.03 0.02 0.05 0.10 0.10 0.00 -0.00 -0.00 25 1 0.03 0.02 -0.02 0.12 0.06 -0.08 -0.00 -0.00 0.00 26 1 -0.04 0.01 -0.02 0.51 -0.22 0.38 -0.00 0.00 -0.00 27 1 -0.03 0.02 0.03 0.39 -0.37 -0.41 -0.00 0.00 0.00 28 1 -0.07 -0.00 0.02 -0.04 0.01 -0.00 0.01 -0.00 -0.00 64 65 66 A A A Frequencies -- 1644.8403 1664.6626 2961.4104 Red. masses -- 7.1396 7.7833 1.0828 Frc consts -- 11.3807 12.7077 5.5952 IR Inten -- 5.0631 0.0610 50.8527 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.00 -0.02 -0.03 -0.01 -0.01 -0.03 -0.08 2 6 0.13 -0.16 -0.04 0.13 0.25 0.11 -0.00 -0.00 -0.00 3 6 -0.31 0.10 -0.01 -0.24 -0.10 -0.07 0.00 0.00 0.00 4 6 0.24 -0.08 0.01 0.34 0.25 0.13 -0.00 -0.00 -0.00 5 6 -0.27 0.33 0.08 -0.03 -0.29 -0.11 0.00 0.00 0.00 6 6 0.30 -0.22 -0.03 0.09 0.13 0.06 0.00 -0.00 -0.00 7 6 -0.08 0.08 0.01 -0.23 -0.25 -0.12 0.00 0.00 0.00 8 1 -0.14 0.03 -0.00 0.37 0.25 0.13 -0.00 0.00 0.00 9 1 -0.42 -0.00 -0.06 -0.01 0.19 0.06 0.00 0.00 0.00 10 8 0.02 -0.02 -0.01 -0.01 0.02 0.01 -0.00 0.00 -0.00 11 6 -0.00 -0.06 -0.02 -0.05 -0.00 -0.01 -0.00 -0.00 0.00 12 8 -0.01 0.00 0.00 -0.02 -0.01 -0.00 -0.00 0.00 -0.00 13 1 0.03 0.10 0.06 0.01 0.05 -0.04 0.00 -0.00 0.00 14 1 0.03 0.20 0.06 0.08 0.02 0.06 0.00 0.00 -0.01 15 1 0.40 -0.15 0.01 0.14 -0.25 -0.07 -0.00 -0.00 -0.00 16 8 -0.00 -0.00 0.00 0.01 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 -0.01 -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 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.02 0.01 22 1 0.00 0.00 -0.01 0.00 0.02 0.01 0.02 -0.00 0.00 23 1 -0.00 0.00 -0.00 0.02 0.00 0.01 -0.02 0.06 0.02 24 1 0.01 -0.01 0.00 -0.00 0.01 0.00 -0.00 0.00 0.01 25 1 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.03 26 1 -0.00 -0.00 -0.00 0.02 0.01 0.00 -0.00 0.01 0.01 27 1 -0.01 -0.00 0.00 0.02 0.01 -0.01 -0.01 0.00 -0.01 28 1 0.06 -0.02 0.01 -0.14 -0.01 -0.00 0.07 0.34 0.93 67 68 69 A A A Frequencies -- 2978.3112 3000.7484 3023.3261 Red. masses -- 1.0552 1.0675 1.0576 Frc consts -- 5.5146 5.6636 5.6954 IR Inten -- 40.6284 126.1288 71.8845 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.01 -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 0.01 -0.06 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 -0.15 0.12 -0.18 -0.00 0.00 -0.00 14 1 -0.00 -0.00 0.00 -0.40 -0.20 0.85 -0.00 -0.00 0.01 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 -0.05 0.04 -0.02 18 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.01 19 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 20 6 0.01 -0.05 -0.04 0.00 0.00 -0.00 -0.00 0.00 0.00 21 1 -0.11 -0.18 0.11 -0.00 -0.00 0.00 0.01 0.01 -0.01 22 1 0.19 -0.05 0.03 -0.00 -0.00 0.00 -0.01 0.00 -0.00 23 1 -0.23 0.86 0.32 0.00 -0.00 -0.00 0.01 -0.03 -0.01 24 1 0.01 0.01 -0.02 -0.00 -0.00 0.00 -0.05 -0.02 0.06 25 1 0.00 0.02 0.03 -0.00 -0.00 -0.00 -0.04 -0.08 -0.15 26 1 0.02 -0.02 -0.04 -0.00 0.00 0.01 0.18 -0.26 -0.46 27 1 0.01 -0.00 0.01 -0.00 0.00 -0.01 0.43 -0.17 0.65 28 1 -0.00 -0.02 -0.06 0.00 0.00 0.01 -0.00 0.01 0.01 70 71 72 A A A Frequencies -- 3039.2193 3060.2489 3076.2020 Red. masses -- 1.0741 1.1005 1.0811 Frc consts -- 5.8456 6.0724 6.0277 IR Inten -- 33.3668 50.6866 24.9695 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 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 15 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 16 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.01 0.02 0.03 -0.01 -0.02 -0.08 -0.00 -0.00 -0.01 18 6 -0.03 -0.04 -0.05 -0.02 -0.02 -0.00 -0.00 -0.00 -0.01 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 0.01 -0.00 0.00 -0.07 0.03 21 1 0.00 0.00 -0.00 -0.05 -0.06 0.04 0.46 0.59 -0.41 22 1 -0.01 0.00 -0.00 0.04 -0.00 0.01 -0.42 0.05 -0.07 23 1 0.01 -0.04 -0.02 0.01 -0.02 -0.01 -0.07 0.24 0.10 24 1 0.14 0.07 -0.19 0.17 0.09 -0.22 -0.01 -0.01 0.02 25 1 0.19 0.42 0.73 0.07 0.16 0.28 0.02 0.03 0.05 26 1 0.14 -0.21 -0.34 -0.23 0.34 0.55 -0.03 0.04 0.06 27 1 -0.05 0.02 -0.06 0.31 -0.14 0.45 0.03 -0.01 0.04 28 1 0.00 0.01 0.03 0.00 0.00 0.01 0.00 0.00 0.01 73 74 75 A A A Frequencies -- 3106.7207 3110.5249 3120.0478 Red. masses -- 1.1026 1.1003 1.1007 Frc consts -- 6.2703 6.2724 6.3132 IR Inten -- 33.1051 21.5703 25.3505 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 -0.04 0.04 -0.07 -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 0.60 -0.44 0.62 0.01 -0.00 0.01 -0.00 0.00 -0.00 14 1 -0.11 -0.04 0.20 -0.00 -0.00 0.00 -0.00 -0.00 0.00 15 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 16 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 17 6 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.00 0.00 0.00 18 6 -0.00 -0.00 0.00 0.04 0.01 -0.08 -0.01 -0.00 0.02 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 0.00 -0.00 -0.09 -0.01 0.01 21 1 -0.00 -0.00 0.00 0.02 0.03 -0.02 0.23 0.32 -0.22 22 1 0.00 -0.00 0.00 0.21 -0.04 0.04 0.83 -0.14 0.14 23 1 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.06 -0.02 24 1 0.01 0.00 -0.01 -0.54 -0.29 0.66 0.12 0.06 -0.14 25 1 -0.00 -0.00 -0.00 0.08 0.16 0.26 -0.02 -0.03 -0.06 26 1 0.00 -0.00 -0.00 -0.05 0.07 0.11 0.01 -0.02 -0.02 27 1 -0.00 0.00 -0.00 0.05 -0.02 0.07 -0.01 0.00 -0.01 28 1 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 76 77 78 A A A Frequencies -- 3190.6441 3193.7701 3212.7086 Red. masses -- 1.0914 1.0901 1.0922 Frc consts -- 6.5463 6.5511 6.6418 IR Inten -- 1.4062 2.6925 1.3535 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 -0.03 -0.08 -0.03 0.01 0.02 0.01 -0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 6 6 -0.00 -0.01 -0.01 -0.02 -0.07 -0.03 -0.01 -0.03 -0.01 7 6 -0.00 0.00 0.00 -0.02 0.02 0.00 0.06 -0.06 -0.01 8 1 0.04 -0.05 -0.01 0.23 -0.24 -0.05 -0.64 0.68 0.13 9 1 0.05 0.17 0.07 0.27 0.82 0.31 0.10 0.30 0.12 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 0.28 0.87 0.33 -0.06 -0.18 -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 -0.00 -0.00 19 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 21 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 22 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 23 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 24 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 25 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 26 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 27 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 28 1 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 413.000 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 -- 1025.071252 5637.481492 6085.807005 X 0.999985 0.002540 -0.004843 Y -0.002555 0.999992 -0.003049 Z 0.004836 0.003061 0.999984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08450 0.01536 0.01423 Rotational constants (GHZ): 1.76060 0.32013 0.29655 Zero-point vibrational energy 601086.1 (Joules/Mol) 143.66302 (Kcal/Mol) Warning -- explicit consideration of 26 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 49.93 92.22 130.19 162.15 200.89 (Kelvin) 251.25 295.22 318.51 363.46 407.75 489.77 510.00 606.58 617.43 690.32 830.66 885.46 965.49 1000.56 1043.93 1056.49 1074.92 1159.63 1181.85 1184.11 1220.41 1258.95 1282.90 1308.68 1339.19 1365.82 1373.78 1415.06 1462.93 1492.02 1523.83 1538.03 1608.05 1642.99 1652.72 1665.48 1688.69 1733.15 1741.22 1758.44 1763.83 1817.81 1852.26 1872.29 1918.44 1956.20 1959.10 1995.92 2034.73 2051.56 2091.08 2114.79 2148.73 2164.92 2171.35 2194.30 2203.27 2217.40 2366.56 2395.08 4260.81 4285.13 4317.41 4349.89 4372.76 4403.02 4425.97 4469.88 4475.35 4489.05 4590.63 4595.12 4622.37 Zero-point correction= 0.228942 (Hartree/Particle) Thermal correction to Energy= 0.252308 Thermal correction to Enthalpy= 0.253616 Thermal correction to Gibbs Free Energy= 0.166499 Sum of electronic and zero-point Energies= -707.351197 Sum of electronic and thermal Energies= -707.327831 Sum of electronic and thermal Enthalpies= -707.326523 Sum of electronic and thermal Free Energies= -707.413640 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 158.326 67.499 132.365 Electronic 0.000 0.000 0.000 Translational 1.231 2.981 43.507 Rotational 1.231 2.981 32.902 Vibrational 155.864 61.538 55.956 Vibration 1 0.822 1.985 6.187 Vibration 2 0.824 1.979 4.971 Vibration 3 0.828 1.971 4.290 Vibration 4 0.831 1.962 3.858 Vibration 5 0.837 1.948 3.439 Vibration 6 0.846 1.927 3.005 Vibration 7 0.855 1.905 2.696 Vibration 8 0.861 1.892 2.552 Vibration 9 0.873 1.864 2.304 Vibration 10 0.886 1.833 2.091 Vibration 11 0.915 1.770 1.761 Vibration 12 0.922 1.753 1.690 Vibration 13 0.963 1.665 1.393 Vibration 14 0.968 1.655 1.363 Vibration 15 1.003 1.583 1.183 Vibration 16 1.080 1.434 0.903 Vibration 17 1.113 1.374 0.813 Vibration 18 1.164 1.285 0.698 Vibration 19 1.188 1.245 0.653 Vibration 20 1.217 1.197 0.601 Vibration 21 1.226 1.183 0.587 Vibration 22 1.239 1.163 0.567 Vibration 23 1.300 1.071 0.482 Vibration 24 1.317 1.047 0.462 Vibration 25 1.318 1.044 0.460 Vibration 26 1.346 1.006 0.429 Q Log10(Q) Ln(Q) Total Bot 0.516318D-55 -55.287083 -127.303213 Total V=0 0.542595D+21 20.734476 47.742896 Vib (Bot) 0.563950D-70 -70.248759 -161.753746 Vib (Bot) 1 0.826670D+01 0.917332 2.112235 Vib (Bot) 2 0.446901D+01 0.650211 1.497167 Vib (Bot) 3 0.315925D+01 0.499584 1.150336 Vib (Bot) 4 0.253072D+01 0.403243 0.928502 Vib (Bot) 5 0.203569D+01 0.308712 0.710836 Vib (Bot) 6 0.161871D+01 0.209168 0.481628 Vib (Bot) 7 0.136959D+01 0.136590 0.314510 Vib (Bot) 8 0.126508D+01 0.102117 0.235132 Vib (Bot) 9 0.110045D+01 0.041569 0.095715 Vib (Bot) 10 0.972882D+00 -0.011940 -0.027492 Vib (Bot) 11 0.795790D+00 -0.099202 -0.228420 Vib (Bot) 12 0.760554D+00 -0.118870 -0.273708 Vib (Bot) 13 0.623314D+00 -0.205293 -0.472705 Vib (Bot) 14 0.610442D+00 -0.214355 -0.493572 Vib (Bot) 15 0.533910D+00 -0.272532 -0.627528 Vib (Bot) 16 0.422327D+00 -0.374351 -0.861976 Vib (Bot) 17 0.387771D+00 -0.411424 -0.947340 Vib (Bot) 18 0.343918D+00 -0.463545 -1.067352 Vib (Bot) 19 0.326783D+00 -0.485741 -1.118460 Vib (Bot) 20 0.307087D+00 -0.512739 -1.180626 Vib (Bot) 21 0.301668D+00 -0.520470 -1.198427 Vib (Bot) 22 0.293935D+00 -0.531749 -1.224397 Vib (Bot) 23 0.261405D+00 -0.582686 -1.341684 Vib (Bot) 24 0.253616D+00 -0.595823 -1.371934 Vib (Bot) 25 0.252838D+00 -0.597158 -1.375008 Vib (Bot) 26 0.240748D+00 -0.618438 -1.424006 Vib (V=0) 0.592652D+06 5.772800 13.292363 Vib (V=0) 1 0.878180D+01 0.943584 2.172682 Vib (V=0) 2 0.499689D+01 0.698700 1.608816 Vib (V=0) 3 0.369858D+01 0.568034 1.307948 Vib (V=0) 4 0.307964D+01 0.488499 1.124811 Vib (V=0) 5 0.259620D+01 0.414338 0.954048 Vib (V=0) 6 0.219417D+01 0.341270 0.785804 Vib (V=0) 7 0.195800D+01 0.291813 0.671925 Vib (V=0) 8 0.186030D+01 0.269583 0.620738 Vib (V=0) 9 0.170871D+01 0.232668 0.535739 Vib (V=0) 10 0.159385D+01 0.202446 0.466150 Vib (V=0) 11 0.143983D+01 0.158311 0.364525 Vib (V=0) 12 0.141019D+01 0.149277 0.343723 Vib (V=0) 13 0.129907D+01 0.113634 0.261652 Vib (V=0) 14 0.128908D+01 0.110278 0.253925 Vib (V=0) 15 0.123148D+01 0.090427 0.208215 Vib (V=0) 16 0.115449D+01 0.062391 0.143661 Vib (V=0) 17 0.113275D+01 0.054132 0.124644 Vib (V=0) 18 0.110686D+01 0.044093 0.101528 Vib (V=0) 19 0.109732D+01 0.040332 0.092868 Vib (V=0) 20 0.108677D+01 0.036139 0.083212 Vib (V=0) 21 0.108396D+01 0.035011 0.080617 Vib (V=0) 22 0.108000D+01 0.033423 0.076959 Vib (V=0) 23 0.106421D+01 0.027027 0.062233 Vib (V=0) 24 0.106064D+01 0.025569 0.058876 Vib (V=0) 25 0.106029D+01 0.025425 0.058544 Vib (V=0) 26 0.105494D+01 0.023228 0.053485 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.264533D+09 8.422479 19.393475 Rotational 0.346096D+07 6.539197 15.057058 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003757 0.000005317 0.000018479 2 6 0.000044086 -0.000003562 -0.000009853 3 6 -0.000033865 -0.000002099 -0.000021870 4 6 0.000032797 0.000004323 0.000029301 5 6 0.000024599 0.000005699 0.000041998 6 6 -0.000014659 -0.000003450 -0.000046515 7 6 -0.000020300 0.000001980 0.000030489 8 1 -0.000001566 -0.000001082 0.000000633 9 1 0.000001171 0.000000291 0.000006656 10 8 -0.000082942 -0.000015107 -0.000034216 11 6 0.000141559 0.000045040 0.000067596 12 8 -0.000041665 -0.000005279 -0.000013193 13 1 -0.000023189 -0.000004230 -0.000028749 14 1 -0.000023830 -0.000021997 -0.000024709 15 1 0.000000982 -0.000000064 -0.000001427 16 8 -0.000003308 -0.000001963 -0.000014478 17 6 -0.000006484 -0.000001839 0.000015484 18 6 0.000003050 -0.000001334 0.000001401 19 7 0.000000293 -0.000004474 -0.000007008 20 6 0.000001674 0.000001742 -0.000000618 21 1 0.000000456 -0.000000369 0.000000113 22 1 -0.000000924 0.000000108 0.000000130 23 1 -0.000000289 -0.000000628 0.000000447 24 1 -0.000001166 0.000000094 -0.000001071 25 1 0.000000010 -0.000000227 -0.000000106 26 1 0.000004373 0.000000107 -0.000001448 27 1 -0.000001709 0.000003103 -0.000004514 28 1 -0.000002910 -0.000000102 -0.000002954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141559 RMS 0.000025067 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000074627 RMS 0.000009503 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 --- 0.00123 0.00192 0.00208 0.00337 0.00921 Eigenvalues --- 0.01563 0.01624 0.01686 0.01803 0.01889 Eigenvalues --- 0.02224 0.02413 0.02719 0.02964 0.03025 Eigenvalues --- 0.03415 0.04359 0.04883 0.04949 0.06139 Eigenvalues --- 0.06247 0.06390 0.06876 0.07154 0.07979 Eigenvalues --- 0.08345 0.09000 0.09281 0.09614 0.10105 Eigenvalues --- 0.10613 0.10663 0.10960 0.11527 0.11634 Eigenvalues --- 0.12023 0.12573 0.16584 0.16848 0.17078 Eigenvalues --- 0.17238 0.19175 0.19302 0.19735 0.19976 Eigenvalues --- 0.21179 0.21598 0.23710 0.24913 0.26410 Eigenvalues --- 0.26521 0.27526 0.28541 0.29678 0.29984 Eigenvalues --- 0.30459 0.31377 0.32216 0.32284 0.32365 Eigenvalues --- 0.32939 0.33180 0.33648 0.34166 0.34344 Eigenvalues --- 0.34591 0.35119 0.35364 0.36052 0.36192 Eigenvalues --- 0.36764 0.37236 0.39471 0.40379 0.42336 Eigenvalues --- 0.45822 0.47689 0.51101 Angle between quadratic step and forces= 63.13 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00034909 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84917 -0.00000 0.00000 -0.00002 -0.00002 2.84914 R2 2.72470 0.00001 0.00000 0.00005 0.00005 2.72476 R3 2.76039 0.00001 0.00000 0.00002 0.00002 2.76041 R4 2.07770 -0.00000 0.00000 -0.00000 -0.00000 2.07769 R5 2.66145 -0.00002 0.00000 -0.00009 -0.00009 2.66136 R6 2.62590 0.00002 0.00000 0.00008 0.00008 2.62598 R7 2.59393 0.00002 0.00000 0.00006 0.00006 2.59399 R8 2.04586 0.00000 0.00000 0.00001 0.00001 2.04587 R9 2.62345 0.00000 0.00000 -0.00001 -0.00001 2.62344 R10 2.60016 -0.00002 0.00000 -0.00007 -0.00007 2.60009 R11 2.59575 0.00002 0.00000 0.00009 0.00009 2.59583 R12 2.59941 -0.00002 0.00000 -0.00011 -0.00011 2.59930 R13 2.65325 -0.00002 0.00000 -0.00009 -0.00009 2.65317 R14 2.04474 0.00000 0.00000 0.00001 0.00001 2.04475 R15 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 R16 2.70594 0.00007 0.00000 0.00042 0.00042 2.70636 R17 2.70652 -0.00000 0.00000 -0.00007 -0.00007 2.70645 R18 2.05809 -0.00002 0.00000 -0.00009 -0.00009 2.05799 R19 2.07176 -0.00003 0.00000 -0.00013 -0.00013 2.07163 R20 2.70551 -0.00001 0.00000 -0.00004 -0.00004 2.70547 R21 2.92965 0.00000 0.00000 -0.00000 -0.00000 2.92965 R22 2.06501 -0.00000 0.00000 -0.00001 -0.00001 2.06501 R23 2.06670 0.00001 0.00000 0.00002 0.00002 2.06672 R24 2.77651 -0.00000 0.00000 -0.00001 -0.00001 2.77650 R25 2.05786 0.00000 0.00000 0.00000 0.00000 2.05787 R26 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R27 2.77579 -0.00000 0.00000 -0.00000 -0.00000 2.77579 R28 2.06128 0.00000 0.00000 0.00000 0.00000 2.06128 R29 2.05742 -0.00000 0.00000 -0.00000 -0.00000 2.05742 R30 2.07593 0.00000 0.00000 0.00000 0.00000 2.07593 A1 1.94302 0.00000 0.00000 0.00002 0.00002 1.94304 A2 2.02358 0.00000 0.00000 0.00002 0.00002 2.02360 A3 1.89920 0.00000 0.00000 0.00003 0.00003 1.89923 A4 1.85797 -0.00000 0.00000 -0.00001 -0.00001 1.85796 A5 1.87783 -0.00000 0.00000 -0.00005 -0.00005 1.87778 A6 1.85541 -0.00000 0.00000 -0.00001 -0.00001 1.85540 A7 2.05693 0.00000 0.00000 0.00004 0.00004 2.05697 A8 2.12384 -0.00000 0.00000 -0.00002 -0.00002 2.12382 A9 2.10231 -0.00000 0.00000 -0.00002 -0.00002 2.10229 A10 2.04635 0.00001 0.00000 0.00005 0.00005 2.04640 A11 2.11754 -0.00001 0.00000 -0.00002 -0.00002 2.11752 A12 2.11925 -0.00000 0.00000 -0.00003 -0.00003 2.11921 A13 2.13050 -0.00001 0.00000 -0.00002 -0.00002 2.13048 A14 2.23994 0.00000 0.00000 0.00001 0.00001 2.23995 A15 1.91239 0.00001 0.00000 0.00001 0.00001 1.91239 A16 2.12324 -0.00001 0.00000 -0.00006 -0.00006 2.12318 A17 1.91300 0.00001 0.00000 0.00007 0.00007 1.91307 A18 2.24661 -0.00000 0.00000 -0.00001 -0.00001 2.24660 A19 2.04268 0.00001 0.00000 0.00006 0.00006 2.04274 A20 2.11981 -0.00001 0.00000 -0.00010 -0.00010 2.11971 A21 2.12069 0.00000 0.00000 0.00004 0.00004 2.12073 A22 2.12126 -0.00000 0.00000 -0.00002 -0.00002 2.12124 A23 2.07361 0.00000 0.00000 0.00001 0.00001 2.07362 A24 2.08826 -0.00000 0.00000 0.00001 0.00001 2.08827 A25 1.83755 -0.00001 0.00000 -0.00004 -0.00004 1.83751 A26 1.87741 -0.00002 0.00000 -0.00011 -0.00011 1.87730 A27 1.91016 -0.00001 0.00000 -0.00018 -0.00018 1.90998 A28 1.90859 -0.00001 0.00000 -0.00019 -0.00019 1.90840 A29 1.90982 0.00000 0.00000 0.00000 0.00000 1.90982 A30 1.90844 0.00001 0.00000 0.00007 0.00007 1.90851 A31 1.94805 0.00003 0.00000 0.00039 0.00039 1.94844 A32 1.83733 0.00002 0.00000 0.00010 0.00010 1.83742 A33 1.86868 0.00000 0.00000 0.00002 0.00002 1.86871 A34 1.82749 0.00000 0.00000 0.00000 0.00000 1.82749 A35 1.89012 0.00000 0.00000 0.00004 0.00004 1.89016 A36 1.92043 -0.00000 0.00000 0.00001 0.00001 1.92044 A37 1.97153 -0.00000 0.00000 -0.00005 -0.00005 1.97148 A38 1.95535 -0.00000 0.00000 0.00001 0.00001 1.95536 A39 1.89689 0.00000 0.00000 -0.00001 -0.00001 1.89688 A40 1.82374 -0.00000 0.00000 -0.00002 -0.00002 1.82372 A41 1.97927 -0.00000 0.00000 -0.00001 -0.00001 1.97926 A42 1.92563 0.00000 0.00000 0.00001 0.00001 1.92564 A43 1.94008 0.00000 0.00000 0.00002 0.00002 1.94010 A44 1.90411 0.00000 0.00000 -0.00000 -0.00000 1.90411 A45 1.88981 -0.00000 0.00000 0.00000 0.00000 1.88982 A46 1.76001 0.00000 0.00000 -0.00001 -0.00001 1.76001 A47 2.00089 -0.00000 0.00000 -0.00001 -0.00001 2.00088 A48 1.95812 -0.00000 0.00000 -0.00001 -0.00001 1.95810 A49 1.88930 0.00000 0.00000 0.00000 0.00000 1.88931 A50 1.91345 0.00000 0.00000 0.00001 0.00001 1.91346 A51 1.98970 0.00000 0.00000 -0.00000 -0.00000 1.98970 A52 1.88482 -0.00000 0.00000 0.00000 0.00000 1.88483 A53 1.89581 -0.00000 0.00000 0.00000 0.00000 1.89581 A54 1.88815 -0.00000 0.00000 -0.00001 -0.00001 1.88814 D1 -2.98102 -0.00000 0.00000 -0.00041 -0.00041 -2.98143 D2 0.14515 -0.00000 0.00000 -0.00049 -0.00049 0.14466 D3 1.17503 0.00000 0.00000 -0.00042 -0.00042 1.17461 D4 -1.98199 -0.00000 0.00000 -0.00050 -0.00050 -1.98249 D5 -0.91435 -0.00000 0.00000 -0.00045 -0.00045 -0.91480 D6 2.21182 -0.00000 0.00000 -0.00052 -0.00052 2.21130 D7 -2.74842 0.00000 0.00000 0.00012 0.00012 -2.74829 D8 -0.52786 0.00000 0.00000 0.00015 0.00015 -0.52771 D9 1.45531 -0.00000 0.00000 0.00011 0.00011 1.45542 D10 2.88521 -0.00000 0.00000 0.00001 0.00001 2.88522 D11 0.77812 0.00000 0.00000 0.00003 0.00003 0.77815 D12 0.71350 -0.00000 0.00000 -0.00002 -0.00002 0.71349 D13 -1.39359 -0.00000 0.00000 0.00001 0.00001 -1.39358 D14 -1.28496 0.00000 0.00000 0.00005 0.00005 -1.28491 D15 2.89113 0.00000 0.00000 0.00008 0.00008 2.89121 D16 3.13508 -0.00000 0.00000 -0.00010 -0.00010 3.13499 D17 -0.01684 -0.00000 0.00000 -0.00012 -0.00012 -0.01696 D18 0.00871 -0.00000 0.00000 -0.00002 -0.00002 0.00869 D19 3.13998 -0.00000 0.00000 -0.00005 -0.00005 3.13993 D20 -3.13360 0.00000 0.00000 0.00008 0.00008 -3.13352 D21 -0.00337 0.00000 0.00000 0.00012 0.00012 -0.00326 D22 -0.00783 -0.00000 0.00000 0.00000 0.00000 -0.00782 D23 3.12240 0.00000 0.00000 0.00004 0.00004 3.12244 D24 -0.00499 0.00000 0.00000 0.00001 0.00001 -0.00499 D25 3.10464 -0.00000 0.00000 -0.00014 -0.00014 3.10450 D26 -3.13624 0.00000 0.00000 0.00003 0.00003 -3.13621 D27 -0.02661 -0.00000 0.00000 -0.00012 -0.00012 -0.02673 D28 0.00012 -0.00000 0.00000 0.00003 0.00003 0.00015 D29 3.11622 -0.00000 0.00000 -0.00008 -0.00008 3.11614 D30 -3.11487 0.00000 0.00000 0.00015 0.00015 -3.11471 D31 0.00123 -0.00000 0.00000 0.00005 0.00005 0.00127 D32 2.99563 -0.00000 0.00000 0.00010 0.00010 2.99573 D33 -0.17471 -0.00001 0.00000 -0.00003 -0.00003 -0.17474 D34 0.00110 -0.00000 0.00000 -0.00005 -0.00005 0.00106 D35 -3.13872 -0.00000 0.00000 -0.00004 -0.00004 -3.13876 D36 -3.10970 0.00000 0.00000 0.00008 0.00008 -3.10962 D37 0.03366 0.00000 0.00000 0.00009 0.00009 0.03375 D38 0.17285 0.00000 0.00000 -0.00008 -0.00008 0.17277 D39 -2.99656 -0.00000 0.00000 -0.00020 -0.00020 -2.99676 D40 0.00276 0.00000 0.00000 0.00003 0.00003 0.00279 D41 -3.12737 -0.00000 0.00000 -0.00001 -0.00001 -3.12738 D42 -3.14061 0.00000 0.00000 0.00003 0.00003 -3.14058 D43 0.01245 0.00000 0.00000 -0.00001 -0.00001 0.01243 D44 -0.27897 0.00000 0.00000 0.00009 0.00009 -0.27889 D45 -2.35237 0.00001 0.00000 0.00025 0.00025 -2.35213 D46 1.79190 -0.00001 0.00000 0.00001 0.00001 1.79190 D47 0.27968 0.00000 0.00000 -0.00005 -0.00005 0.27963 D48 2.35330 -0.00002 0.00000 -0.00032 -0.00032 2.35297 D49 -1.79129 0.00002 0.00000 0.00020 0.00020 -1.79108 D50 0.11957 -0.00000 0.00000 -0.00021 -0.00021 0.11936 D51 2.22738 -0.00000 0.00000 -0.00024 -0.00024 2.22714 D52 -1.98472 -0.00000 0.00000 -0.00023 -0.00023 -1.98494 D53 0.31936 0.00000 0.00000 0.00020 0.00020 0.31957 D54 2.43479 0.00000 0.00000 0.00021 0.00021 2.43500 D55 -1.72510 0.00000 0.00000 0.00021 0.00021 -1.72488 D56 -1.73359 -0.00000 0.00000 0.00018 0.00018 -1.73341 D57 0.38183 -0.00000 0.00000 0.00018 0.00018 0.38202 D58 2.50513 -0.00000 0.00000 0.00019 0.00019 2.50532 D59 2.40029 0.00000 0.00000 0.00023 0.00023 2.40052 D60 -1.76747 0.00000 0.00000 0.00023 0.00023 -1.76724 D61 0.35583 0.00000 0.00000 0.00023 0.00023 0.35606 D62 -0.61562 -0.00000 0.00000 -0.00012 -0.00012 -0.61574 D63 1.52160 -0.00000 0.00000 -0.00014 -0.00014 1.52146 D64 -2.75680 0.00000 0.00000 -0.00010 -0.00010 -2.75691 D65 -0.61958 0.00000 0.00000 -0.00013 -0.00013 -0.61971 D66 1.44361 0.00000 0.00000 -0.00012 -0.00012 1.44349 D67 -2.70235 -0.00000 0.00000 -0.00014 -0.00014 -2.70249 D68 3.10225 0.00000 0.00000 0.00009 0.00009 3.10234 D69 -1.12882 0.00000 0.00000 0.00010 0.00010 -1.12872 D70 0.99060 0.00000 0.00000 0.00008 0.00008 0.99068 D71 1.10832 0.00000 0.00000 0.00011 0.00011 1.10843 D72 -3.12275 0.00000 0.00000 0.00012 0.00012 -3.12263 D73 -1.00333 0.00000 0.00000 0.00011 0.00011 -1.00322 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001449 0.001800 YES RMS Displacement 0.000349 0.001200 YES Predicted change in Energy=-4.677886D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5077 -DE/DX = 0.0 ! ! R2 R(1,16) 1.4419 -DE/DX = 0.0 ! ! R3 R(1,19) 1.4607 -DE/DX = 0.0 ! ! R4 R(1,28) 1.0995 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4084 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3896 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3726 -DE/DX = 0.0 ! ! R8 R(3,15) 1.0826 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3883 -DE/DX = 0.0 ! ! R10 R(4,12) 1.3759 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3736 -DE/DX = 0.0 ! ! R12 R(5,10) 1.3755 -DE/DX = 0.0 ! ! R13 R(6,7) 1.404 -DE/DX = 0.0 ! ! R14 R(6,9) 1.082 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0807 -DE/DX = 0.0 ! ! R16 R(10,11) 1.4319 -DE/DX = 0.0001 ! ! R17 R(11,12) 1.4322 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0891 -DE/DX = 0.0 ! ! R19 R(11,14) 1.0963 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4317 -DE/DX = 0.0 ! ! R21 R(17,18) 1.5503 -DE/DX = 0.0 ! ! R22 R(17,26) 1.0928 -DE/DX = 0.0 ! ! R23 R(17,27) 1.0937 -DE/DX = 0.0 ! ! R24 R(18,19) 1.4693 -DE/DX = 0.0 ! ! R25 R(18,24) 1.089 -DE/DX = 0.0 ! ! R26 R(18,25) 1.0927 -DE/DX = 0.0 ! ! R27 R(19,20) 1.4689 -DE/DX = 0.0 ! ! R28 R(20,21) 1.0908 -DE/DX = 0.0 ! ! R29 R(20,22) 1.0887 -DE/DX = 0.0 ! ! R30 R(20,23) 1.0985 -DE/DX = 0.0 ! ! A1 A(2,1,16) 111.327 -DE/DX = 0.0 ! ! A2 A(2,1,19) 115.9428 -DE/DX = 0.0 ! ! A3 A(2,1,28) 108.8159 -DE/DX = 0.0 ! ! A4 A(16,1,19) 106.4539 -DE/DX = 0.0 ! ! A5 A(16,1,28) 107.5916 -DE/DX = 0.0 ! ! A6 A(19,1,28) 106.3072 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.8532 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.6872 -DE/DX = 0.0 ! ! A9 A(3,2,7) 120.4536 -DE/DX = 0.0 ! ! A10 A(2,3,4) 117.2473 -DE/DX = 0.0 ! ! A11 A(2,3,15) 121.3262 -DE/DX = 0.0 ! ! A12 A(4,3,15) 121.4239 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.0686 -DE/DX = 0.0 ! ! A14 A(3,4,12) 128.3391 -DE/DX = 0.0 ! ! A15 A(5,4,12) 109.5716 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.6526 -DE/DX = 0.0 ! ! A17 A(4,5,10) 109.607 -DE/DX = 0.0 ! ! A18 A(6,5,10) 128.7213 -DE/DX = 0.0 ! ! A19 A(5,6,7) 117.0369 -DE/DX = 0.0 ! ! A20 A(5,6,9) 121.4564 -DE/DX = 0.0 ! ! A21 A(7,6,9) 121.5066 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.5393 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.8093 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.6482 -DE/DX = 0.0 ! ! A25 A(5,10,11) 105.2839 -DE/DX = 0.0 ! ! A26 A(10,11,12) 107.5679 -DE/DX = 0.0 ! ! A27 A(10,11,13) 109.4443 -DE/DX = 0.0 ! ! A28 A(10,11,14) 109.3541 -DE/DX = 0.0 ! ! A29 A(12,11,13) 109.4249 -DE/DX = 0.0 ! ! A30 A(12,11,14) 109.3454 -DE/DX = 0.0 ! ! A31 A(13,11,14) 111.615 -DE/DX = 0.0 ! ! A32 A(4,12,11) 105.271 -DE/DX = 0.0 ! ! A33 A(1,16,17) 107.0677 -DE/DX = 0.0 ! ! A34 A(16,17,18) 104.7076 -DE/DX = 0.0 ! ! A35 A(16,17,26) 108.296 -DE/DX = 0.0 ! ! A36 A(16,17,27) 110.0324 -DE/DX = 0.0 ! ! A37 A(18,17,26) 112.9604 -DE/DX = 0.0 ! ! A38 A(18,17,27) 112.0335 -DE/DX = 0.0 ! ! A39 A(26,17,27) 108.6836 -DE/DX = 0.0 ! ! A40 A(17,18,19) 104.4926 -DE/DX = 0.0 ! ! A41 A(17,18,24) 113.4037 -DE/DX = 0.0 ! ! A42 A(17,18,25) 110.3304 -DE/DX = 0.0 ! ! A43 A(19,18,24) 111.1582 -DE/DX = 0.0 ! ! A44 A(19,18,25) 109.0975 -DE/DX = 0.0 ! ! A45 A(24,18,25) 108.2784 -DE/DX = 0.0 ! ! A46 A(1,19,18) 100.8413 -DE/DX = 0.0 ! ! A47 A(1,19,20) 114.6424 -DE/DX = 0.0 ! ! A48 A(18,19,20) 112.1918 -DE/DX = 0.0 ! ! A49 A(19,20,21) 108.2491 -DE/DX = 0.0 ! ! A50 A(19,20,22) 109.6326 -DE/DX = 0.0 ! ! A51 A(19,20,23) 114.0013 -DE/DX = 0.0 ! ! A52 A(21,20,22) 107.9925 -DE/DX = 0.0 ! ! A53 A(21,20,23) 108.6219 -DE/DX = 0.0 ! ! A54 A(22,20,23) 108.1833 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) -170.7998 -DE/DX = 0.0 ! ! D2 D(16,1,2,7) 8.3164 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 67.3242 -DE/DX = 0.0 ! ! D4 D(19,1,2,7) -113.5596 -DE/DX = 0.0 ! ! D5 D(28,1,2,3) -52.3885 -DE/DX = 0.0 ! ! D6 D(28,1,2,7) 126.7277 -DE/DX = 0.0 ! ! D7 D(2,1,16,17) -157.4726 -DE/DX = 0.0 ! ! D8 D(19,1,16,17) -30.244 -DE/DX = 0.0 ! ! D9 D(28,1,16,17) 83.383 -DE/DX = 0.0 ! ! D10 D(2,1,19,18) 165.3106 -DE/DX = 0.0 ! ! D11 D(2,1,19,20) 44.583 -DE/DX = 0.0 ! ! D12 D(16,1,19,18) 40.8807 -DE/DX = 0.0 ! ! D13 D(16,1,19,20) -79.8469 -DE/DX = 0.0 ! ! D14 D(28,1,19,18) -73.6228 -DE/DX = 0.0 ! ! D15 D(28,1,19,20) 165.6496 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 179.6269 -DE/DX = 0.0 ! ! D17 D(1,2,3,15) -0.965 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) 0.4993 -DE/DX = 0.0 ! ! D19 D(7,2,3,15) 179.9074 -DE/DX = 0.0 ! ! D20 D(1,2,7,6) -179.5419 -DE/DX = 0.0 ! ! D21 D(1,2,7,8) -0.1933 -DE/DX = 0.0 ! ! D22 D(3,2,7,6) -0.4484 -DE/DX = 0.0 ! ! D23 D(3,2,7,8) 178.9003 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) -0.2861 -DE/DX = 0.0 ! ! D25 D(2,3,4,12) 177.8829 -DE/DX = 0.0 ! ! D26 D(15,3,4,5) -179.6936 -DE/DX = 0.0 ! ! D27 D(15,3,4,12) -1.5246 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 0.0071 -DE/DX = 0.0 ! ! D29 D(3,4,5,10) 178.5462 -DE/DX = 0.0 ! ! D30 D(12,4,5,6) -178.4687 -DE/DX = 0.0 ! ! D31 D(12,4,5,10) 0.0704 -DE/DX = 0.0 ! ! D32 D(3,4,12,11) 171.6369 -DE/DX = 0.0 ! ! D33 D(5,4,12,11) -10.0099 -DE/DX = 0.0 ! ! D34 D(4,5,6,7) 0.0633 -DE/DX = 0.0 ! ! D35 D(4,5,6,9) -179.8353 -DE/DX = 0.0 ! ! D36 D(10,5,6,7) -178.1727 -DE/DX = 0.0 ! ! D37 D(10,5,6,9) 1.9287 -DE/DX = 0.0 ! ! D38 D(4,5,10,11) 9.9036 -DE/DX = 0.0 ! ! D39 D(6,5,10,11) -171.6904 -DE/DX = 0.0 ! ! D40 D(5,6,7,2) 0.1579 -DE/DX = 0.0 ! ! D41 D(5,6,7,8) -179.1854 -DE/DX = 0.0 ! ! D42 D(9,6,7,2) -179.9435 -DE/DX = 0.0 ! ! D43 D(9,6,7,8) 0.7132 -DE/DX = 0.0 ! ! D44 D(5,10,11,12) -15.984 -DE/DX = 0.0 ! ! D45 D(5,10,11,13) -134.7811 -DE/DX = 0.0 ! ! D46 D(5,10,11,14) 102.6681 -DE/DX = 0.0 ! ! D47 D(10,11,12,4) 16.0245 -DE/DX = 0.0 ! ! D48 D(13,11,12,4) 134.834 -DE/DX = 0.0 ! ! D49 D(14,11,12,4) -102.6332 -DE/DX = 0.0 ! ! D50 D(1,16,17,18) 6.8508 -DE/DX = 0.0 ! ! D51 D(1,16,17,26) 127.6195 -DE/DX = 0.0 ! ! D52 D(1,16,17,27) -113.7159 -DE/DX = 0.0 ! ! D53 D(16,17,18,19) 18.2982 -DE/DX = 0.0 ! ! D54 D(16,17,18,24) 139.5032 -DE/DX = 0.0 ! ! D55 D(16,17,18,25) -98.8407 -DE/DX = 0.0 ! ! D56 D(26,17,18,19) -99.3275 -DE/DX = 0.0 ! ! D57 D(26,17,18,24) 21.8775 -DE/DX = 0.0 ! ! D58 D(26,17,18,25) 143.5336 -DE/DX = 0.0 ! ! D59 D(27,17,18,19) 137.5265 -DE/DX = 0.0 ! ! D60 D(27,17,18,24) -101.2685 -DE/DX = 0.0 ! ! D61 D(27,17,18,25) 20.3876 -DE/DX = 0.0 ! ! D62 D(17,18,19,1) -35.2723 -DE/DX = 0.0 ! ! D63 D(17,18,19,20) 87.1812 -DE/DX = 0.0 ! ! D64 D(24,18,19,1) -157.9531 -DE/DX = 0.0 ! ! D65 D(24,18,19,20) -35.4996 -DE/DX = 0.0 ! ! D66 D(25,18,19,1) 82.713 -DE/DX = 0.0 ! ! D67 D(25,18,19,20) -154.8334 -DE/DX = 0.0 ! ! D68 D(1,19,20,21) 177.746 -DE/DX = 0.0 ! ! D69 D(1,19,20,22) -64.6764 -DE/DX = 0.0 ! ! D70 D(1,19,20,23) 56.7572 -DE/DX = 0.0 ! ! D71 D(18,19,20,21) 63.5022 -DE/DX = 0.0 ! ! D72 D(18,19,20,22) -178.9202 -DE/DX = 0.0 ! ! D73 D(18,19,20,23) -57.4866 -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 0.335995D+00 0.854014D+00 0.284869D+01 x 0.133855D+00 0.340226D+00 0.113487D+01 y -0.231088D+00 -0.587368D+00 -0.195925D+01 z -0.203896D+00 -0.518252D+00 -0.172870D+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 0.145361D+03 0.215403D+02 0.239668D+02 aniso 0.821139D+02 0.121680D+02 0.135387D+02 xx 0.138235D+03 0.204843D+02 0.227918D+02 yx 0.368051D+00 0.545395D-01 0.606834D-01 yy 0.105986D+03 0.157056D+02 0.174748D+02 zx 0.173527D+02 0.257140D+01 0.286107D+01 zy 0.803625D+01 0.119085D+01 0.132500D+01 zz 0.191862D+03 0.284310D+02 0.316337D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00911430 0.01604972 0.00270796 6 1.14164076 1.98785362 -1.71400914 6 3.75755775 2.44222375 -1.53009152 6 4.76640049 4.23146278 -3.11417447 6 3.29747450 5.54720058 -4.84437504 6 0.74544913 5.12628652 -5.06321933 6 -0.31863263 3.30393466 -3.45495353 1 -2.31497673 2.89120599 -3.57684324 1 -0.39289055 6.15173032 -6.41733228 8 4.78039754 7.25189820 -6.12962342 6 7.32617261 6.64014776 -5.44632974 8 7.22583949 5.06458167 -3.24797728 1 8.35089410 8.36908552 -5.00310406 1 8.22183773 5.59837167 -6.99703506 1 4.91998903 1.43433274 -0.18158733 8 -2.57463841 -0.52170077 -0.67482727 6 -3.77213784 -1.55629814 1.51957344 6 -1.78310254 -1.27933749 3.65262302 7 0.00155478 0.62043155 2.69611334 6 -0.79941299 3.20881710 3.29921148 1 -0.80567888 3.42138001 5.34949433 1 0.55562163 4.54974435 2.52540174 1 -2.68224957 3.70020684 2.57606869 1 -2.59153570 -0.69861786 5.45373492 1 -0.78283968 -3.06324063 3.93683709 1 -5.49812178 -0.48250480 1.88320964 1 -4.27951688 -3.53149439 1.18429053 1 1.09047638 -1.74683507 -0.19657867 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.335995D+00 0.854014D+00 0.284869D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.335995D+00 0.854014D+00 0.284869D+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 0.145361D+03 0.215403D+02 0.239668D+02 aniso 0.821139D+02 0.121680D+02 0.135387D+02 xx 0.159474D+03 0.236316D+02 0.262937D+02 yx 0.265896D+02 0.394018D+01 0.438404D+01 yy 0.135764D+03 0.201182D+02 0.223845D+02 zx -0.191555D+02 -0.283855D+01 -0.315831D+01 zy -0.319028D+02 -0.472751D+01 -0.526007D+01 zz 0.140845D+03 0.208711D+02 0.232222D+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 piperonal O-NMe acetal 413 K\\0,1\C,0.00346 93275,-0.0061560242,0.0068931991\C,0.003744178,-0.0154182817,1.5145782 093\C,1.2490725003,-0.0159676456,2.1723646321\C,1.2347966017,-0.016494 4229,3.5449375021\C,0.0507717467,-0.0106199993,4.2697463917\C,-1.17446 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A DANDELION FROM A LOVER MEANS MORE THAN AN ORCHID FROM A FRIEND. Job cpu time: 0 days 3 hours 6 minutes 19.8 seconds. Elapsed time: 0 days 3 hours 7 minutes 1.2 seconds. File lengths (MBytes): RWF= 541 Int= 0 D2E= 0 Chk= 20 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 2 16:16:47 2026.