Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-21513.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 21514. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 21-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- --------------- L_tyrosine_3382 --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.0669 -1.0308 -0.7147 C 1.0757 1.4 -0.6968 C 2.4711 -1.0413 -0.6913 C 2.4824 1.3956 -0.6802 C -1.1364 0.1797 -0.6958 C 0.3494 0.1871 -0.7159 C 3.184 0.1735 -0.678 C -1.7282 0.1531 0.7439 C -3.1803 0.1687 0.8166 N -1.2065 -1.0096 1.4854 O 4.4382 0.1657 -0.6632 O -3.7524 0.1937 1.8997 O -3.9013 0.1672 -0.1722 H 0.5726 -1.9278 -0.7207 H 0.5865 2.2994 -0.6888 H 2.9669 -1.9361 -0.6809 H 2.9887 2.2846 -0.6664 H -1.5134 1.0579 -1.229 H -1.5102 -0.6785 -1.263 H -1.369 1.0433 1.2693 H -1.5823 -0.99 2.4355 H -1.549 -1.8584 1.0305 H 4.879 -0.597 -0.6644 H -4.6324 0.2 1.9403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4044 estimate D2E/DX2 ! ! R2 R(1,6) 1.4135 estimate D2E/DX2 ! ! R3 R(1,14) 1.0242 estimate D2E/DX2 ! ! R4 R(2,4) 1.4068 estimate D2E/DX2 ! ! R5 R(2,6) 1.4139 estimate D2E/DX2 ! ! R6 R(2,15) 1.0239 estimate D2E/DX2 ! ! R7 R(3,7) 1.4086 estimate D2E/DX2 ! ! R8 R(3,16) 1.023 estimate D2E/DX2 ! ! R9 R(4,7) 1.4092 estimate D2E/DX2 ! ! R10 R(4,17) 1.0232 estimate D2E/DX2 ! ! R11 R(5,6) 1.486 estimate D2E/DX2 ! ! R12 R(5,8) 1.5568 estimate D2E/DX2 ! ! R13 R(5,18) 1.0944 estimate D2E/DX2 ! ! R14 R(5,19) 1.0945 estimate D2E/DX2 ! ! R15 R(7,11) 1.2543 estimate D2E/DX2 ! ! R16 R(8,9) 1.454 estimate D2E/DX2 ! ! R17 R(8,10) 1.4744 estimate D2E/DX2 ! ! R18 R(8,20) 1.0943 estimate D2E/DX2 ! ! R19 R(9,12) 1.2252 estimate D2E/DX2 ! ! R20 R(9,13) 1.2238 estimate D2E/DX2 ! ! R21 R(10,21) 1.0219 estimate D2E/DX2 ! ! R22 R(10,22) 1.0221 estimate D2E/DX2 ! ! R23 R(11,23) 0.8809 estimate D2E/DX2 ! ! R24 R(12,24) 0.881 estimate D2E/DX2 ! ! A1 A(3,1,6) 120.9282 estimate D2E/DX2 ! ! A2 A(3,1,14) 118.4305 estimate D2E/DX2 ! ! A3 A(6,1,14) 120.6381 estimate D2E/DX2 ! ! A4 A(4,2,6) 120.7396 estimate D2E/DX2 ! ! A5 A(4,2,15) 118.7126 estimate D2E/DX2 ! ! A6 A(6,2,15) 120.5466 estimate D2E/DX2 ! ! A7 A(1,3,7) 119.9823 estimate D2E/DX2 ! ! A8 A(1,3,16) 119.4238 estimate D2E/DX2 ! ! A9 A(7,3,16) 120.5936 estimate D2E/DX2 ! ! A10 A(2,4,7) 120.038 estimate D2E/DX2 ! ! A11 A(2,4,17) 119.4883 estimate D2E/DX2 ! ! A12 A(7,4,17) 120.4734 estimate D2E/DX2 ! ! A13 A(6,5,8) 113.122 estimate D2E/DX2 ! ! A14 A(6,5,18) 109.5035 estimate D2E/DX2 ! ! A15 A(6,5,19) 109.7784 estimate D2E/DX2 ! ! A16 A(8,5,18) 109.4707 estimate D2E/DX2 ! ! A17 A(8,5,19) 109.6344 estimate D2E/DX2 ! ! A18 A(18,5,19) 105.015 estimate D2E/DX2 ! ! A19 A(1,6,2) 118.5791 estimate D2E/DX2 ! ! A20 A(1,6,5) 120.2144 estimate D2E/DX2 ! ! A21 A(2,6,5) 121.1805 estimate D2E/DX2 ! ! A22 A(3,7,4) 119.7313 estimate D2E/DX2 ! ! A23 A(3,7,11) 120.0536 estimate D2E/DX2 ! ! A24 A(4,7,11) 120.215 estimate D2E/DX2 ! ! A25 A(5,8,9) 115.1945 estimate D2E/DX2 ! ! A26 A(5,8,10) 110.1238 estimate D2E/DX2 ! ! A27 A(5,8,20) 107.7777 estimate D2E/DX2 ! ! A28 A(9,8,10) 109.6754 estimate D2E/DX2 ! ! A29 A(9,8,20) 107.1623 estimate D2E/DX2 ! ! A30 A(10,8,20) 106.4929 estimate D2E/DX2 ! ! A31 A(8,9,12) 120.715 estimate D2E/DX2 ! ! A32 A(8,9,13) 123.2291 estimate D2E/DX2 ! ! A33 A(12,9,13) 116.0542 estimate D2E/DX2 ! ! A34 A(8,10,21) 108.8038 estimate D2E/DX2 ! ! A35 A(8,10,22) 108.2089 estimate D2E/DX2 ! ! A36 A(21,10,22) 107.8476 estimate D2E/DX2 ! ! A37 A(7,11,23) 120.3785 estimate D2E/DX2 ! ! A38 A(9,12,24) 120.4866 estimate D2E/DX2 ! ! D1 D(6,1,3,7) -0.4415 estimate D2E/DX2 ! ! D2 D(6,1,3,16) 179.3543 estimate D2E/DX2 ! ! D3 D(14,1,3,7) -179.791 estimate D2E/DX2 ! ! D4 D(14,1,3,16) 0.0049 estimate D2E/DX2 ! ! D5 D(3,1,6,2) 0.1758 estimate D2E/DX2 ! ! D6 D(3,1,6,5) -177.991 estimate D2E/DX2 ! ! D7 D(14,1,6,2) 179.511 estimate D2E/DX2 ! ! D8 D(14,1,6,5) 1.3442 estimate D2E/DX2 ! ! D9 D(6,2,4,7) -0.2109 estimate D2E/DX2 ! ! D10 D(6,2,4,17) -179.993 estimate D2E/DX2 ! ! D11 D(15,2,4,7) 179.4067 estimate D2E/DX2 ! ! D12 D(15,2,4,17) -0.3754 estimate D2E/DX2 ! ! D13 D(4,2,6,1) 0.1508 estimate D2E/DX2 ! ! D14 D(4,2,6,5) 178.2991 estimate D2E/DX2 ! ! D15 D(15,2,6,1) -179.4599 estimate D2E/DX2 ! ! D16 D(15,2,6,5) -1.3115 estimate D2E/DX2 ! ! D17 D(1,3,7,4) 0.3781 estimate D2E/DX2 ! ! D18 D(1,3,7,11) -179.678 estimate D2E/DX2 ! ! D19 D(16,3,7,4) -179.4154 estimate D2E/DX2 ! ! D20 D(16,3,7,11) 0.5285 estimate D2E/DX2 ! ! D21 D(2,4,7,3) -0.0552 estimate D2E/DX2 ! ! D22 D(2,4,7,11) -179.999 estimate D2E/DX2 ! ! D23 D(17,4,7,3) 179.7248 estimate D2E/DX2 ! ! D24 D(17,4,7,11) -0.2191 estimate D2E/DX2 ! ! D25 D(8,5,6,1) 88.5458 estimate D2E/DX2 ! ! D26 D(8,5,6,2) -89.5726 estimate D2E/DX2 ! ! D27 D(18,5,6,1) -149.0604 estimate D2E/DX2 ! ! D28 D(18,5,6,2) 32.8212 estimate D2E/DX2 ! ! D29 D(19,5,6,1) -34.2615 estimate D2E/DX2 ! ! D30 D(19,5,6,2) 147.6202 estimate D2E/DX2 ! ! D31 D(6,5,8,9) 178.9676 estimate D2E/DX2 ! ! D32 D(6,5,8,10) -56.3754 estimate D2E/DX2 ! ! D33 D(6,5,8,20) 59.4101 estimate D2E/DX2 ! ! D34 D(18,5,8,9) 56.5555 estimate D2E/DX2 ! ! D35 D(18,5,8,10) -178.7876 estimate D2E/DX2 ! ! D36 D(18,5,8,20) -63.002 estimate D2E/DX2 ! ! D37 D(19,5,8,9) -58.1453 estimate D2E/DX2 ! ! D38 D(19,5,8,10) 66.5117 estimate D2E/DX2 ! ! D39 D(19,5,8,20) -177.7027 estimate D2E/DX2 ! ! D40 D(3,7,11,23) 0.2529 estimate D2E/DX2 ! ! D41 D(4,7,11,23) -179.8034 estimate D2E/DX2 ! ! D42 D(5,8,9,12) -177.6339 estimate D2E/DX2 ! ! D43 D(5,8,9,13) 1.858 estimate D2E/DX2 ! ! D44 D(10,8,9,12) 57.4753 estimate D2E/DX2 ! ! D45 D(10,8,9,13) -123.0328 estimate D2E/DX2 ! ! D46 D(20,8,9,12) -57.7372 estimate D2E/DX2 ! ! D47 D(20,8,9,13) 121.7547 estimate D2E/DX2 ! ! D48 D(5,8,10,21) 178.1144 estimate D2E/DX2 ! ! D49 D(5,8,10,22) -64.9593 estimate D2E/DX2 ! ! D50 D(9,8,10,21) -54.115 estimate D2E/DX2 ! ! D51 D(9,8,10,22) 62.8113 estimate D2E/DX2 ! ! D52 D(20,8,10,21) 61.5234 estimate D2E/DX2 ! ! D53 D(20,8,10,22) 178.4497 estimate D2E/DX2 ! ! D54 D(8,9,12,24) -179.7667 estimate D2E/DX2 ! ! D55 D(13,9,12,24) 0.7064 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 127 maximum allowed number of steps= 144. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.430882 0.000000 3 C 1.404434 2.811960 0.000000 4 C 2.809314 1.406805 2.436951 0.000000 5 C 2.514000 2.526365 3.808532 3.817639 0.000000 6 C 1.413537 1.413861 2.451771 2.451823 1.485954 7 C 2.435939 2.439177 1.408596 1.409176 4.320441 8 C 3.367747 3.390019 4.595706 4.615303 1.556814 9 C 4.671444 4.681882 5.972954 5.984302 2.542637 10 N 3.163738 3.971978 4.273613 4.907422 2.485353 11 O 3.577699 3.582043 2.308056 2.310432 5.574713 12 O 5.617841 5.613156 6.853500 6.853698 3.685142 13 O 5.139311 5.154176 6.506721 6.520633 2.814069 14 H 1.024196 3.365700 2.095483 3.833271 2.713459 15 H 3.364771 1.023866 3.835622 2.100325 2.731586 16 H 2.104925 3.834899 1.023031 3.366744 4.616698 17 H 3.832431 2.107845 3.366027 1.023157 4.631190 18 H 3.359333 2.665278 4.535637 4.047424 1.094379 19 H 2.658231 3.365654 4.038467 4.536783 1.094509 20 H 3.764539 3.157427 4.789142 4.331045 2.159057 21 H 4.116271 4.752722 5.119527 5.649819 3.372249 22 H 3.251704 4.526564 4.448983 5.455932 2.702629 23 H 3.837033 4.295829 2.448695 3.116793 6.065417 24 H 6.406709 6.401305 7.676318 7.675732 4.378522 6 7 8 9 10 6 C 0.000000 7 C 2.834886 0.000000 8 C 2.539408 5.113895 0.000000 9 C 3.848074 6.537443 1.454002 0.000000 10 N 2.949345 5.035525 1.474403 2.394070 0.000000 11 O 4.089196 1.254312 6.324917 7.760887 6.153085 12 O 4.864789 7.399905 2.331289 1.225165 2.846258 13 O 4.285377 7.103334 2.358347 1.223752 3.375566 14 H 2.126651 3.352118 3.430580 4.565398 2.979122 15 H 2.125738 3.356572 3.466564 4.582019 4.346433 16 H 3.370535 2.120743 5.332802 6.667890 4.792549 17 H 3.371626 2.120146 5.364828 6.688265 5.751669 18 H 2.119337 4.811583 2.181086 2.784549 3.425888 19 H 2.122898 4.806625 2.183284 2.798521 2.784881 20 H 2.761702 5.027757 1.094315 2.061715 2.070629 21 H 3.879220 5.810786 2.046821 2.552847 1.021910 22 H 3.292097 5.426682 2.039702 2.610752 1.022107 23 H 4.597254 1.861956 6.797135 8.229944 6.467240 24 H 5.645697 8.243319 3.141329 1.836376 3.661538 11 12 13 14 15 11 O 0.000000 12 O 8.582259 0.000000 13 O 8.353942 2.077413 0.000000 14 H 4.396466 5.483875 4.970479 0.000000 15 H 4.403286 5.473606 4.995348 4.227343 0.000000 16 H 2.565658 7.506300 7.201029 2.394645 4.858583 17 H 2.567255 7.509937 7.224937 4.856419 2.402350 18 H 6.044642 3.943187 2.759029 3.677522 2.498543 19 H 6.037872 3.973772 2.760872 2.488553 3.686970 20 H 6.182905 2.607646 3.042699 4.069072 3.039066 21 H 6.869061 2.529340 3.676544 3.935055 5.028429 22 H 6.543101 3.133942 3.329093 2.751855 4.980327 23 H 0.880918 9.038854 8.827227 4.507691 5.178348 24 H 9.436905 0.880959 2.235674 6.220971 6.209393 16 17 18 19 20 16 H 0.000000 17 H 4.220781 0.000000 18 H 5.416414 4.700023 0.000000 19 H 4.686664 5.419963 1.736736 0.000000 20 H 5.610716 4.927201 2.502512 3.065465 0.000000 21 H 5.594844 6.421747 4.198476 3.712295 2.353684 22 H 4.829936 6.374531 3.689365 2.579498 2.917068 23 H 2.334435 3.446282 6.627235 6.417697 6.742943 24 H 8.317630 8.319952 4.528644 4.558621 3.436739 21 22 23 24 21 H 0.000000 22 H 1.652045 0.000000 23 H 7.177202 6.766314 0.000000 24 H 3.311259 3.817342 9.893756 0.000000 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.259599 0.831067 0.843105 2 6 0 1.308593 -1.356484 -0.215860 3 6 0 2.612992 1.023204 0.520854 4 6 0 2.666218 -1.172342 -0.535307 5 6 0 -0.855797 -0.526251 0.788456 6 6 0 0.587792 -0.358095 0.478885 7 6 0 3.322304 0.019066 -0.166697 8 6 0 -1.788869 0.016148 -0.333530 9 6 0 -3.212547 -0.147030 -0.087285 10 7 0 -1.490532 1.435361 -0.599410 11 8 0 4.532677 0.186747 -0.449851 12 8 0 -4.036512 0.204723 -0.922977 13 8 0 -3.663580 -0.640632 0.937652 14 1 0 0.765970 1.578041 1.340437 15 1 0 0.849621 -2.226001 -0.501490 16 1 0 3.073842 1.896936 0.786940 17 1 0 3.169367 -1.907406 -1.038668 18 1 0 -1.071343 -1.585065 0.962005 19 1 0 -1.091858 -0.029969 1.734991 20 1 0 -1.555909 -0.528009 -1.253936 21 1 0 -2.091330 1.761558 -1.358973 22 1 0 -1.724170 1.973131 0.237799 23 1 0 4.945621 0.929598 -0.218190 24 1 0 -4.898482 0.107263 -0.769366 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4980640 0.3353907 0.3242822 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 770.9820813655 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess 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) 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) The electronic state of the initial guess is 1-A. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -629.925241512 A.U. after 15 cycles Convg = 0.8388D-08 -V/T = 2.0069 S**2 = 0.0000 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19903 -19.17305 -19.10656 -14.32301 -10.30219 Alpha occ. eigenvalues -- -10.23986 -10.22399 -10.18074 -10.17377 -10.17280 Alpha occ. eigenvalues -- -10.17200 -10.16666 -10.16505 -1.16696 -1.11419 Alpha occ. eigenvalues -- -0.99656 -0.89949 -0.83433 -0.76873 -0.74158 Alpha occ. eigenvalues -- -0.73645 -0.70180 -0.65122 -0.61449 -0.59654 Alpha occ. eigenvalues -- -0.55486 -0.52231 -0.50466 -0.48320 -0.47489 Alpha occ. eigenvalues -- -0.46790 -0.46267 -0.43463 -0.42684 -0.42219 Alpha occ. eigenvalues -- -0.41545 -0.39178 -0.38378 -0.36337 -0.34523 Alpha occ. eigenvalues -- -0.34110 -0.32221 -0.31268 -0.30335 -0.27130 Alpha occ. eigenvalues -- -0.23847 -0.22815 -0.19712 Alpha virt. eigenvalues -- 0.00824 0.02057 0.02843 0.08034 0.08756 Alpha virt. eigenvalues -- 0.10068 0.12040 0.12936 0.14574 0.16129 Alpha virt. eigenvalues -- 0.17326 0.17844 0.18903 0.20345 0.22018 Alpha virt. eigenvalues -- 0.23572 0.25198 0.25927 0.28939 0.30652 Alpha virt. eigenvalues -- 0.33111 0.34495 0.35611 0.37659 0.38399 Alpha virt. eigenvalues -- 0.42620 0.50113 0.52328 0.53539 0.54071 Alpha virt. eigenvalues -- 0.54151 0.54801 0.57108 0.57658 0.59782 Alpha virt. eigenvalues -- 0.60328 0.60997 0.61620 0.62340 0.64100 Alpha virt. eigenvalues -- 0.65503 0.66234 0.66565 0.67701 0.68941 Alpha virt. eigenvalues -- 0.70687 0.72750 0.75403 0.76988 0.77502 Alpha virt. eigenvalues -- 0.81233 0.82045 0.84721 0.85290 0.87095 Alpha virt. eigenvalues -- 0.87454 0.88702 0.89523 0.90696 0.92058 Alpha virt. eigenvalues -- 0.92571 0.93925 0.94539 0.95314 0.95985 Alpha virt. eigenvalues -- 0.96550 0.97552 0.98908 0.99121 1.00235 Alpha virt. eigenvalues -- 1.02072 1.02711 1.06779 1.07237 1.13342 Alpha virt. eigenvalues -- 1.14567 1.15522 1.18259 1.20088 1.21500 Alpha virt. eigenvalues -- 1.26294 1.29720 1.30688 1.37430 1.38735 Alpha virt. eigenvalues -- 1.40149 1.43749 1.46204 1.46394 1.47056 Alpha virt. eigenvalues -- 1.48837 1.50107 1.52025 1.55425 1.56996 Alpha virt. eigenvalues -- 1.64537 1.66155 1.67652 1.71239 1.72055 Alpha virt. eigenvalues -- 1.76940 1.78836 1.80959 1.82093 1.84635 Alpha virt. eigenvalues -- 1.86738 1.88771 1.89365 1.90979 1.91330 Alpha virt. eigenvalues -- 1.94842 1.97181 1.98772 2.02271 2.02920 Alpha virt. eigenvalues -- 2.03055 2.06122 2.08527 2.09922 2.10446 Alpha virt. eigenvalues -- 2.11475 2.13574 2.15016 2.16989 2.20734 Alpha virt. eigenvalues -- 2.25059 2.26619 2.28692 2.31001 2.32228 Alpha virt. eigenvalues -- 2.39022 2.41258 2.44479 2.48078 2.48838 Alpha virt. eigenvalues -- 2.53147 2.57703 2.60618 2.63498 2.65501 Alpha virt. eigenvalues -- 2.67269 2.69468 2.71118 2.73105 2.74855 Alpha virt. eigenvalues -- 2.76298 2.81741 2.89251 2.91049 2.94513 Alpha virt. eigenvalues -- 2.94880 2.98240 3.08923 3.20390 3.21077 Alpha virt. eigenvalues -- 3.44446 3.80505 3.93669 3.97795 4.13557 Alpha virt. eigenvalues -- 4.14615 4.18664 4.26115 4.32985 4.36363 Alpha virt. eigenvalues -- 4.40256 4.52502 4.68424 4.78451 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.136429 2 C -0.174456 3 C -0.216181 4 C -0.169507 5 C -0.361899 6 C 0.174326 7 C 0.337306 8 C -0.059131 9 C 0.531405 10 N -0.701401 11 O -0.577376 12 O -0.485385 13 O -0.510319 14 H 0.107977 15 H 0.115195 16 H 0.103802 17 H 0.120964 18 H 0.158487 19 H 0.150363 20 H 0.163121 21 H 0.308786 22 H 0.296526 23 H 0.410779 24 H 0.413048 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.028452 2 C -0.059261 3 C -0.112379 4 C -0.048543 5 C -0.053049 6 C 0.174326 7 C 0.337306 8 C 0.103990 9 C 0.531405 10 N -0.096089 11 O -0.166597 12 O -0.072338 13 O -0.510319 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 3280.6757 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3347 Y= 2.3436 Z= -1.3199 Tot= 2.7105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.149257947 RMS 0.026534436 Step number 1 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00708 0.00952 0.01374 0.01526 Eigenvalues --- 0.01920 0.01949 0.01964 0.01966 0.01976 Eigenvalues --- 0.01982 0.01990 0.02005 0.02272 0.03619 Eigenvalues --- 0.04002 0.04005 0.04201 0.04524 0.05163 Eigenvalues --- 0.05368 0.06970 0.09588 0.12970 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17978 0.18940 0.21888 Eigenvalues --- 0.22000 0.22968 0.23996 0.24986 0.25000 Eigenvalues --- 0.25000 0.25000 0.27080 0.33897 0.34297 Eigenvalues --- 0.34311 0.34319 0.35218 0.37725 0.40370 Eigenvalues --- 0.40382 0.43653 0.43675 0.43727 0.43832 Eigenvalues --- 0.43838 0.43858 0.44004 0.44035 0.44286 Eigenvalues --- 0.44736 0.76645 0.76658 0.81664 0.93131 Eigenvalues --- 0.937401000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Quadratic step=1.229D+00 exceeds max=3.000D-01 adjusted using Lamda=-3.344D-01. Angle between NR and scaled steps= 62.46 degrees. Angle between quadratic step and forces= 16.31 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03393281 RMS(Int)= 0.00062023 Iteration 2 RMS(Cart)= 0.00106115 RMS(Int)= 0.00001997 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00001995 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65400 -0.00865 0.00000 -0.01095 -0.01095 2.64304 R2 2.67120 -0.01185 0.00000 -0.01561 -0.01561 2.65559 R3 1.93545 0.05083 0.00000 0.06591 0.06591 2.00136 R4 2.65848 -0.00940 0.00000 -0.01216 -0.01215 2.64632 R5 2.67181 -0.01118 0.00000 -0.01484 -0.01484 2.65697 R6 1.93483 0.05202 0.00000 0.06741 0.06741 2.00224 R7 2.66186 0.00058 0.00000 0.00104 0.00103 2.66289 R8 1.93325 0.05359 0.00000 0.06933 0.06933 2.00258 R9 2.66296 -0.00731 0.00000 -0.00923 -0.00923 2.65373 R10 1.93349 0.05175 0.00000 0.06696 0.06696 2.00045 R11 2.80805 0.01812 0.00000 0.02691 0.02691 2.83495 R12 2.94195 -0.00875 0.00000 -0.01446 -0.01446 2.92749 R13 2.06808 0.00082 0.00000 0.00120 0.00120 2.06928 R14 2.06832 0.00184 0.00000 0.00272 0.00272 2.07104 R15 2.37031 0.11840 0.00000 0.10286 0.10286 2.47317 R16 2.74767 0.04086 0.00000 0.05742 0.05742 2.80508 R17 2.78622 0.00665 0.00000 0.00968 0.00968 2.79590 R18 2.06796 0.00460 0.00000 0.00678 0.00678 2.07474 R19 2.31523 0.14926 0.00000 0.11792 0.11792 2.43315 R20 2.31256 0.02532 0.00000 0.01991 0.01991 2.33247 R21 1.93113 -0.00281 0.00000 -0.00363 -0.00363 1.92750 R22 1.93150 -0.00152 0.00000 -0.00197 -0.00197 1.92953 R23 1.66469 0.11194 0.00000 0.10167 0.10167 1.76637 R24 1.66477 0.11510 0.00000 0.10456 0.10456 1.76933 A1 2.11059 0.00211 0.00000 0.00348 0.00347 2.11406 A2 2.06700 0.00136 0.00000 0.00314 0.00315 2.07015 A3 2.10553 -0.00346 0.00000 -0.00661 -0.00660 2.09893 A4 2.10730 0.00621 0.00000 0.01047 0.01048 2.11779 A5 2.07193 -0.00167 0.00000 -0.00232 -0.00233 2.06960 A6 2.10394 -0.00454 0.00000 -0.00814 -0.00815 2.09579 A7 2.09409 0.00265 0.00000 0.00516 0.00515 2.09923 A8 2.08434 0.00081 0.00000 0.00174 0.00174 2.08608 A9 2.10476 -0.00346 0.00000 -0.00689 -0.00689 2.09787 A10 2.09506 0.00043 0.00000 0.00075 0.00076 2.09582 A11 2.08546 0.00315 0.00000 0.00643 0.00642 2.09189 A12 2.10266 -0.00358 0.00000 -0.00717 -0.00718 2.09548 A13 1.97435 0.00307 0.00000 0.00555 0.00556 1.97991 A14 1.91120 0.00116 0.00000 0.00315 0.00316 1.91436 A15 1.91599 0.00240 0.00000 0.00632 0.00633 1.92233 A16 1.91062 -0.00429 0.00000 -0.00962 -0.00964 1.90098 A17 1.91348 -0.00378 0.00000 -0.00809 -0.00813 1.90536 A18 1.83286 0.00128 0.00000 0.00241 0.00234 1.83520 A19 2.06960 -0.00436 0.00000 -0.00830 -0.00830 2.06130 A20 2.09814 0.00599 0.00000 0.01068 0.01068 2.10882 A21 2.11500 -0.00161 0.00000 -0.00233 -0.00233 2.11266 A22 2.08971 -0.00704 0.00000 -0.01155 -0.01155 2.07815 A23 2.09533 0.01497 0.00000 0.02537 0.02536 2.12070 A24 2.09815 -0.00793 0.00000 -0.01381 -0.01381 2.08433 A25 2.01052 -0.01161 0.00000 -0.02276 -0.02276 1.98776 A26 1.92202 0.00327 0.00000 0.00610 0.00617 1.92819 A27 1.88108 0.00188 0.00000 0.00288 0.00287 1.88395 A28 1.91420 0.00690 0.00000 0.01363 0.01366 1.92785 A29 1.87033 0.00285 0.00000 0.00578 0.00574 1.87607 A30 1.85865 -0.00290 0.00000 -0.00480 -0.00485 1.85380 A31 2.10687 -0.04074 0.00000 -0.06971 -0.06971 2.03716 A32 2.15075 -0.00487 0.00000 -0.00833 -0.00833 2.14242 A33 2.02553 0.04562 0.00000 0.07807 0.07806 2.10359 A34 1.89899 0.00354 0.00000 0.00707 0.00706 1.90605 A35 1.88860 0.00285 0.00000 0.00568 0.00567 1.89427 A36 1.88230 -0.00335 0.00000 -0.00696 -0.00698 1.87531 A37 2.10100 -0.02125 0.00000 -0.04299 -0.04299 2.05801 A38 2.10289 -0.03206 0.00000 -0.06486 -0.06486 2.03803 D1 -0.00771 0.00032 0.00000 0.00092 0.00092 -0.00678 D2 3.13032 0.00034 0.00000 0.00098 0.00098 3.13131 D3 -3.13795 -0.00010 0.00000 -0.00031 -0.00031 -3.13826 D4 0.00008 -0.00008 0.00000 -0.00025 -0.00025 -0.00016 D5 0.00307 -0.00012 0.00000 -0.00034 -0.00034 0.00273 D6 -3.10653 -0.00072 0.00000 -0.00208 -0.00208 -3.10861 D7 3.13306 0.00035 0.00000 0.00098 0.00098 3.13404 D8 0.02346 -0.00025 0.00000 -0.00076 -0.00076 0.02270 D9 -0.00368 0.00016 0.00000 0.00044 0.00044 -0.00324 D10 -3.14147 -0.00017 0.00000 -0.00047 -0.00047 3.14124 D11 3.13124 0.00056 0.00000 0.00156 0.00155 3.13279 D12 -0.00655 0.00023 0.00000 0.00064 0.00064 -0.00591 D13 0.00263 -0.00013 0.00000 -0.00035 -0.00035 0.00228 D14 3.11191 0.00062 0.00000 0.00166 0.00165 3.11355 D15 -3.13217 -0.00054 0.00000 -0.00151 -0.00150 -3.13367 D16 -0.02289 0.00020 0.00000 0.00050 0.00049 -0.02240 D17 0.00660 -0.00031 0.00000 -0.00086 -0.00086 0.00574 D18 -3.13597 -0.00009 0.00000 -0.00025 -0.00024 -3.13622 D19 -3.13139 -0.00034 0.00000 -0.00094 -0.00094 -3.13233 D20 0.00922 -0.00012 0.00000 -0.00033 -0.00032 0.00890 D21 -0.00096 0.00005 0.00000 0.00016 0.00016 -0.00080 D22 -3.14158 -0.00018 0.00000 -0.00048 -0.00047 3.14114 D23 3.13679 0.00040 0.00000 0.00112 0.00111 3.13790 D24 -0.00382 0.00017 0.00000 0.00048 0.00048 -0.00334 D25 1.54542 0.00088 0.00000 0.00247 0.00248 1.54790 D26 -1.56334 0.00031 0.00000 0.00078 0.00079 -1.56255 D27 -2.60160 -0.00168 0.00000 -0.00379 -0.00379 -2.60539 D28 0.57284 -0.00225 0.00000 -0.00548 -0.00549 0.56735 D29 -0.59798 0.00184 0.00000 0.00438 0.00438 -0.59360 D30 2.57646 0.00127 0.00000 0.00269 0.00268 2.57914 D31 3.12357 -0.00330 0.00000 -0.00782 -0.00780 3.11577 D32 -0.98394 -0.00025 0.00000 -0.00196 -0.00196 -0.98590 D33 1.03690 -0.00091 0.00000 -0.00281 -0.00281 1.03409 D34 0.98708 -0.00378 0.00000 -0.00867 -0.00864 0.97844 D35 -3.12043 -0.00073 0.00000 -0.00281 -0.00279 -3.12322 D36 -1.09959 -0.00139 0.00000 -0.00366 -0.00365 -1.10324 D37 -1.01483 -0.00084 0.00000 -0.00174 -0.00175 -1.01657 D38 1.16085 0.00221 0.00000 0.00412 0.00410 1.16494 D39 -3.10150 0.00155 0.00000 0.00327 0.00324 -3.09826 D40 0.00441 -0.00018 0.00000 -0.00049 -0.00049 0.00393 D41 -3.13816 0.00004 0.00000 0.00013 0.00013 -3.13803 D42 -3.10030 0.00076 0.00000 0.00120 0.00120 -3.09910 D43 0.03243 0.00251 0.00000 0.00610 0.00605 0.03848 D44 1.00313 -0.00044 0.00000 -0.00082 -0.00075 1.00239 D45 -2.14733 0.00131 0.00000 0.00408 0.00411 -2.14322 D46 -1.00770 -0.00208 0.00000 -0.00524 -0.00525 -1.01295 D47 2.12502 -0.00033 0.00000 -0.00034 -0.00039 2.12463 D48 3.10868 0.00326 0.00000 0.00617 0.00615 3.11483 D49 -1.13375 0.00276 0.00000 0.00485 0.00484 -1.12891 D50 -0.94449 -0.00425 0.00000 -0.00871 -0.00869 -0.95317 D51 1.09626 -0.00475 0.00000 -0.01003 -0.00999 1.08627 D52 1.07379 0.00098 0.00000 0.00231 0.00230 1.07608 D53 3.11453 0.00048 0.00000 0.00099 0.00099 3.11552 D54 -3.13752 0.00082 0.00000 0.00240 0.00247 -3.13505 D55 0.01233 -0.00060 0.00000 -0.00180 -0.00187 0.01046 Item Value Threshold Converged? Maximum Force 0.149258 0.002500 NO RMS Force 0.026534 0.001667 NO Maximum Displacement 0.143502 0.010000 NO RMS Displacement 0.033504 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.411051 0.000000 3 C 1.398638 2.790938 0.000000 4 C 2.796692 1.400374 2.425005 0.000000 5 C 2.527055 2.530437 3.816929 3.822659 0.000000 6 C 1.405276 1.406010 2.441930 2.446646 1.500193 7 C 2.435002 2.429912 1.409142 1.404294 4.335458 8 C 3.382884 3.393745 4.608389 4.621370 1.549163 9 C 4.709918 4.701411 6.010445 6.008027 2.542811 10 N 3.194002 3.983751 4.304664 4.927945 2.488484 11 O 3.637260 3.617769 2.371933 2.343203 5.644042 12 O 5.667892 5.643405 6.896849 6.881517 3.718061 13 O 5.159225 5.154801 6.521732 6.521410 2.805553 14 H 1.059076 3.377981 2.120486 3.855570 2.733472 15 H 3.377152 1.059538 3.850311 2.122083 2.735795 16 H 2.130721 3.850575 1.059721 3.388446 4.656329 17 H 3.855244 2.134864 3.387267 1.058593 4.663927 18 H 3.370773 2.673765 4.542199 4.051621 1.095016 19 H 2.684098 3.373542 4.058925 4.549364 1.095950 20 H 3.775685 3.164793 4.798536 4.337316 2.157132 21 H 4.145466 4.767789 5.152662 5.674037 3.374083 22 H 3.284630 4.536471 4.480153 5.474317 2.710281 23 H 3.896418 4.357044 2.511002 3.183404 6.147055 24 H 6.499355 6.472555 7.765318 7.747349 4.443421 6 7 8 9 10 6 C 0.000000 7 C 2.835582 0.000000 8 C 2.549407 5.131670 0.000000 9 C 3.875282 6.577501 1.484387 0.000000 10 N 2.967037 5.070787 1.479525 2.434669 0.000000 11 O 4.144203 1.308745 6.396720 7.856705 6.245064 12 O 4.907373 7.442180 2.362202 1.287568 2.861233 13 O 4.295675 7.119172 2.389409 1.234287 3.418039 14 H 2.143925 3.384230 3.449285 4.602484 3.003265 15 H 2.143083 3.379550 3.464859 4.583497 4.362354 16 H 3.394690 2.147313 5.376122 6.737188 4.847611 17 H 3.399773 2.140565 5.396462 6.733985 5.800776 18 H 2.134555 4.824056 2.167708 2.760787 3.424927 19 H 2.141015 4.832127 2.171628 2.781331 2.783559 20 H 2.772417 5.042818 1.097905 2.094861 2.074025 21 H 3.897036 5.849179 2.054845 2.599559 1.019991 22 H 3.309881 5.460459 2.047424 2.648215 1.021065 23 H 4.663940 1.931826 6.881894 8.340608 6.563487 24 H 5.728088 8.331901 3.212819 1.902751 3.726015 11 12 13 14 15 11 O 0.000000 12 O 8.675555 0.000000 13 O 8.425021 2.189924 0.000000 14 H 4.486964 5.534876 4.990077 0.000000 15 H 4.461364 5.487030 4.978282 4.266116 0.000000 16 H 2.633749 7.579172 7.248004 2.428010 4.909969 17 H 2.587213 7.555896 7.247315 4.914153 2.434258 18 H 6.106659 3.966672 2.724391 3.700223 2.493428 19 H 6.121075 4.004377 2.731264 2.509747 3.697123 20 H 6.246032 2.621474 3.078705 4.091137 3.035612 21 H 6.962821 2.528747 3.730285 3.956827 5.044645 22 H 6.636273 3.162786 3.373402 2.770626 4.997858 23 H 0.934722 9.146732 8.912891 4.585740 5.270681 24 H 9.578504 0.936288 2.347288 6.310632 6.258215 16 17 18 19 20 16 H 0.000000 17 H 4.270411 0.000000 18 H 5.456561 4.726310 0.000000 19 H 4.733879 5.461879 1.739943 0.000000 20 H 5.652655 4.954385 2.493415 3.061567 0.000000 21 H 5.651116 6.473102 4.195039 3.706908 2.361466 22 H 4.881210 6.423785 3.694798 2.583080 2.923024 23 H 2.373769 3.517559 6.708435 6.506833 6.825537 24 H 8.436583 8.408612 4.576469 4.613761 3.498721 21 22 23 24 21 H 0.000000 22 H 1.645446 0.000000 23 H 7.276141 6.857776 0.000000 24 H 3.366081 3.887481 10.050700 0.000000 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.270276 0.820684 0.854368 2 6 0 1.309966 -1.330197 -0.234350 3 6 0 2.620573 1.008413 0.541890 4 6 0 2.663690 -1.157280 -0.548324 5 6 0 -0.867175 -0.524935 0.772984 6 6 0 0.591753 -0.348759 0.471210 7 6 0 3.331697 0.015824 -0.161496 8 6 0 -1.797044 0.031432 -0.334132 9 6 0 -3.242460 -0.168754 -0.061910 10 7 0 -1.510447 1.461920 -0.580221 11 8 0 4.597044 0.163762 -0.461201 12 8 0 -4.063312 0.230070 -0.970189 13 8 0 -3.660437 -0.693009 0.974389 14 1 0 0.760587 1.585146 1.381111 15 1 0 0.827416 -2.220916 -0.544812 16 1 0 3.104793 1.904264 0.835130 17 1 0 3.181837 -1.911718 -1.080269 18 1 0 -1.087554 -1.587284 0.920993 19 1 0 -1.115914 -0.045280 1.726486 20 1 0 -1.561524 -0.493691 -1.269103 21 1 0 -2.114652 1.801309 -1.328641 22 1 0 -1.742032 1.989064 0.263024 23 1 0 5.021572 0.951454 -0.190976 24 1 0 -4.975421 0.109067 -0.796840 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4542523 0.3304284 0.3200727 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 763.8226427076 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -629.981275312 A.U. after 13 cycles Convg = 0.5446D-08 -V/T = 2.0084 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.055737115 RMS 0.010431678 Step number 2 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.94D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00708 0.00952 0.01374 0.01523 Eigenvalues --- 0.01920 0.01949 0.01966 0.01976 0.01982 Eigenvalues --- 0.01990 0.02005 0.02009 0.02276 0.03619 Eigenvalues --- 0.03983 0.04005 0.04253 0.04467 0.05199 Eigenvalues --- 0.05400 0.06886 0.09607 0.12995 0.15520 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.17937 0.18900 0.21903 Eigenvalues --- 0.22002 0.22949 0.24021 0.24656 0.24988 Eigenvalues --- 0.25000 0.26340 0.27087 0.33928 0.34297 Eigenvalues --- 0.34312 0.34326 0.35238 0.37536 0.40318 Eigenvalues --- 0.40411 0.43630 0.43672 0.43696 0.43775 Eigenvalues --- 0.43848 0.44004 0.44034 0.44245 0.44713 Eigenvalues --- 0.45274 0.72330 0.76684 0.79829 0.89349 Eigenvalues --- 0.982821000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.63489 -0.63489 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.405 Iteration 1 RMS(Cart)= 0.09786071 RMS(Int)= 0.00297756 Iteration 2 RMS(Cart)= 0.00500531 RMS(Int)= 0.00003113 Iteration 3 RMS(Cart)= 0.00000866 RMS(Int)= 0.00003049 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003049 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64304 -0.00458 -0.00282 -0.00214 -0.00497 2.63808 R2 2.65559 -0.00482 -0.00402 -0.00067 -0.00469 2.65090 R3 2.00136 0.02015 0.01697 0.00258 0.01954 2.02091 R4 2.64632 -0.00513 -0.00313 -0.00254 -0.00567 2.64066 R5 2.65697 -0.00476 -0.00382 -0.00093 -0.00475 2.65223 R6 2.00224 0.02078 0.01735 0.00288 0.02023 2.02247 R7 2.66289 -0.00403 0.00027 -0.00649 -0.00624 2.65666 R8 2.00258 0.02125 0.01785 0.00271 0.02056 2.02314 R9 2.65373 -0.00527 -0.00237 -0.00405 -0.00643 2.64730 R10 2.00045 0.02025 0.01724 0.00222 0.01946 2.01991 R11 2.83495 0.00843 0.00693 0.00353 0.01045 2.84541 R12 2.92749 -0.00545 -0.00372 -0.00545 -0.00918 2.91832 R13 2.06928 0.00023 0.00031 -0.00012 0.00019 2.06947 R14 2.07104 0.00088 0.00070 0.00040 0.00110 2.07215 R15 2.47317 0.04779 0.02648 0.00452 0.03100 2.50417 R16 2.80508 0.02183 0.01478 0.01218 0.02696 2.83204 R17 2.79590 0.00055 0.00249 -0.00354 -0.00105 2.79485 R18 2.07474 0.00150 0.00175 -0.00035 0.00139 2.07613 R19 2.43315 0.05574 0.03036 0.00191 0.03227 2.46542 R20 2.33247 -0.01394 0.00513 -0.01622 -0.01110 2.32137 R21 1.92750 -0.00140 -0.00093 -0.00057 -0.00151 1.92600 R22 1.92953 -0.00068 -0.00051 -0.00020 -0.00070 1.92883 R23 1.76637 0.03416 0.02617 -0.00504 0.02114 1.78750 R24 1.76933 0.03701 0.02692 -0.00355 0.02336 1.79269 A1 2.11406 0.00105 0.00089 0.00108 0.00197 2.11603 A2 2.07015 0.00083 0.00081 0.00136 0.00215 2.07230 A3 2.09893 -0.00188 -0.00170 -0.00237 -0.00408 2.09485 A4 2.11779 0.00279 0.00270 0.00183 0.00454 2.12232 A5 2.06960 -0.00051 -0.00060 0.00054 -0.00007 2.06953 A6 2.09579 -0.00228 -0.00210 -0.00234 -0.00445 2.09134 A7 2.09923 0.00040 0.00132 -0.00205 -0.00073 2.09850 A8 2.08608 0.00126 0.00045 0.00376 0.00421 2.09029 A9 2.09787 -0.00166 -0.00177 -0.00171 -0.00348 2.09439 A10 2.09582 -0.00082 0.00020 -0.00312 -0.00293 2.09289 A11 2.09189 0.00286 0.00165 0.00649 0.00814 2.10002 A12 2.09548 -0.00203 -0.00185 -0.00335 -0.00521 2.09027 A13 1.97991 0.00164 0.00143 0.00127 0.00270 1.98261 A14 1.91436 0.00066 0.00081 -0.00007 0.00074 1.91510 A15 1.92233 0.00156 0.00163 0.00731 0.00894 1.93126 A16 1.90098 -0.00270 -0.00248 -0.00859 -0.01109 1.88990 A17 1.90536 -0.00211 -0.00209 -0.00215 -0.00428 1.90107 A18 1.83520 0.00083 0.00060 0.00212 0.00266 1.83786 A19 2.06130 -0.00271 -0.00214 -0.00228 -0.00444 2.05686 A20 2.10882 0.00391 0.00275 0.00437 0.00708 2.11589 A21 2.11266 -0.00118 -0.00060 -0.00169 -0.00233 2.11033 A22 2.07815 -0.00071 -0.00297 0.00459 0.00161 2.07976 A23 2.12070 0.00719 0.00653 0.00464 0.01117 2.13186 A24 2.08433 -0.00649 -0.00356 -0.00922 -0.01278 2.07156 A25 1.98776 -0.00817 -0.00586 -0.01637 -0.02224 1.96552 A26 1.92819 0.00244 0.00159 0.00417 0.00581 1.93400 A27 1.88395 0.00166 0.00074 0.00352 0.00419 1.88814 A28 1.92785 0.00463 0.00352 0.00681 0.01035 1.93820 A29 1.87607 0.00148 0.00148 -0.00115 0.00026 1.87634 A30 1.85380 -0.00175 -0.00125 0.00417 0.00286 1.85667 A31 2.03716 -0.02090 -0.01795 -0.01549 -0.03355 2.00361 A32 2.14242 0.00803 -0.00214 0.02609 0.02384 2.16626 A33 2.10359 0.01287 0.02010 -0.01051 0.00948 2.11307 A34 1.90605 0.00145 0.00182 -0.00061 0.00121 1.90726 A35 1.89427 0.00192 0.00146 0.00237 0.00383 1.89810 A36 1.87531 -0.00206 -0.00180 -0.00581 -0.00761 1.86770 A37 2.05801 -0.02177 -0.01107 -0.05726 -0.06833 1.98968 A38 2.03803 -0.02648 -0.01670 -0.06003 -0.07673 1.96131 D1 -0.00678 0.00030 0.00024 0.00502 0.00525 -0.00153 D2 3.13131 0.00032 0.00025 0.00578 0.00604 3.13735 D3 -3.13826 -0.00008 -0.00008 -0.00203 -0.00214 -3.14039 D4 -0.00016 -0.00006 -0.00006 -0.00127 -0.00135 -0.00151 D5 0.00273 -0.00009 -0.00009 -0.00027 -0.00037 0.00237 D6 -3.10861 -0.00066 -0.00054 -0.01506 -0.01563 -3.12424 D7 3.13404 0.00030 0.00025 0.00691 0.00715 3.14119 D8 0.02270 -0.00026 -0.00020 -0.00788 -0.00811 0.01459 D9 -0.00324 0.00016 0.00011 0.00377 0.00388 0.00064 D10 3.14124 -0.00013 -0.00012 -0.00191 -0.00205 3.13920 D11 3.13279 0.00050 0.00040 0.00974 0.01013 -3.14026 D12 -0.00591 0.00021 0.00016 0.00406 0.00421 -0.00171 D13 0.00228 -0.00013 -0.00009 -0.00412 -0.00421 -0.00193 D14 3.11355 0.00052 0.00042 0.01082 0.01117 3.12472 D15 -3.13367 -0.00048 -0.00039 -0.01019 -0.01055 3.13897 D16 -0.02240 0.00017 0.00013 0.00475 0.00483 -0.01757 D17 0.00574 -0.00028 -0.00022 -0.00534 -0.00556 0.00017 D18 -3.13622 -0.00009 -0.00006 -0.00204 -0.00208 -3.13829 D19 -3.13233 -0.00030 -0.00024 -0.00612 -0.00637 -3.13870 D20 0.00890 -0.00011 -0.00008 -0.00281 -0.00288 0.00602 D21 -0.00080 0.00005 0.00004 0.00101 0.00106 0.00026 D22 3.14114 -0.00014 -0.00012 -0.00222 -0.00231 3.13884 D23 3.13790 0.00035 0.00029 0.00672 0.00698 -3.13831 D24 -0.00334 0.00016 0.00012 0.00349 0.00361 0.00027 D25 1.54790 0.00082 0.00064 0.01407 0.01474 1.56264 D26 -1.56255 0.00026 0.00020 -0.00116 -0.00096 -1.56351 D27 -2.60539 -0.00105 -0.00098 0.00380 0.00284 -2.60255 D28 0.56735 -0.00161 -0.00141 -0.01142 -0.01286 0.55449 D29 -0.59360 0.00122 0.00113 0.01049 0.01163 -0.58197 D30 2.57914 0.00066 0.00069 -0.00474 -0.00407 2.57507 D31 3.11577 -0.00263 -0.00201 -0.13839 -0.14039 2.97538 D32 -0.98590 -0.00074 -0.00050 -0.13848 -0.13899 -1.12489 D33 1.03409 -0.00057 -0.00072 -0.12924 -0.12995 0.90414 D34 0.97844 -0.00262 -0.00222 -0.13288 -0.13509 0.84336 D35 -3.12322 -0.00073 -0.00072 -0.13298 -0.13369 3.02627 D36 -1.10324 -0.00056 -0.00094 -0.12373 -0.12465 -1.22789 D37 -1.01657 -0.00103 -0.00045 -0.12965 -0.13011 -1.14669 D38 1.16494 0.00086 0.00105 -0.12974 -0.12872 1.03623 D39 -3.09826 0.00103 0.00083 -0.12050 -0.11968 3.06525 D40 0.00393 -0.00016 -0.00013 -0.00247 -0.00259 0.00133 D41 -3.13803 0.00003 0.00003 0.00085 0.00088 -3.13715 D42 -3.09910 0.00043 0.00031 -0.00372 -0.00348 -3.10258 D43 0.03848 0.00188 0.00156 0.02269 0.02423 0.06271 D44 1.00239 -0.00030 -0.00019 -0.00222 -0.00241 0.99998 D45 -2.14322 0.00116 0.00106 0.02418 0.02530 -2.11791 D46 -1.01295 -0.00149 -0.00135 -0.01013 -0.01149 -1.02444 D47 2.12463 -0.00003 -0.00010 0.01628 0.01622 2.14085 D48 3.11483 0.00259 0.00158 -0.00251 -0.00094 3.11389 D49 -1.12891 0.00200 0.00125 -0.00846 -0.00723 -1.13614 D50 -0.95317 -0.00277 -0.00224 -0.01563 -0.01787 -0.97104 D51 1.08627 -0.00336 -0.00257 -0.02158 -0.02415 1.06212 D52 1.07608 0.00036 0.00059 -0.01119 -0.01059 1.06549 D53 3.11552 -0.00023 0.00025 -0.01714 -0.01688 3.09865 D54 -3.13505 0.00086 0.00064 0.01472 0.01527 -3.11978 D55 0.01046 -0.00055 -0.00048 -0.01115 -0.01155 -0.00109 Item Value Threshold Converged? Maximum Force 0.055737 0.002500 NO RMS Force 0.010432 0.001667 NO Maximum Displacement 0.385588 0.010000 NO RMS Displacement 0.098169 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.403564 0.000000 3 C 1.396011 2.782840 0.000000 4 C 2.791476 1.397375 2.420372 0.000000 5 C 2.534842 2.531472 3.822179 3.824095 0.000000 6 C 1.402795 1.403499 2.438834 2.444949 1.505725 7 C 2.429351 2.422319 1.405842 1.400892 4.337089 8 C 3.397544 3.394301 4.625361 4.626738 1.544307 9 C 4.767904 4.646706 6.059603 5.967292 2.531969 10 N 3.293369 4.101938 4.441689 5.077874 2.488995 11 O 3.652129 3.620599 2.390590 2.345420 5.661782 12 O 5.718830 5.594686 6.942958 6.843378 3.711759 13 O 5.243363 5.082044 6.586871 6.461349 2.812396 14 H 1.069419 3.379619 2.127895 3.860740 2.742637 15 H 3.378985 1.070244 3.852966 2.128083 2.733650 16 H 2.139852 3.853408 1.070600 3.392451 4.673526 17 H 3.860356 2.145544 3.390075 1.068890 4.676088 18 H 3.376080 2.672690 4.542676 4.047687 1.095114 19 H 2.701636 3.379075 4.072477 4.556916 1.096533 20 H 3.706348 3.127079 4.721862 4.283014 2.156560 21 H 4.226596 4.864950 5.273905 5.804744 3.372663 22 H 3.483969 4.678247 4.719183 5.667650 2.718925 23 H 3.863286 4.334858 2.479474 3.171237 6.126144 24 H 6.549713 6.393168 7.811604 7.682757 4.412849 6 7 8 9 10 6 C 0.000000 7 C 2.831477 0.000000 8 C 2.552173 5.142286 0.000000 9 C 3.872908 6.580972 1.498653 0.000000 10 N 3.051512 5.226641 1.478968 2.454706 0.000000 11 O 4.156270 1.325149 6.425006 7.877164 6.430575 12 O 4.904205 7.445403 2.363936 1.304644 2.860539 13 O 4.302394 7.119234 2.412497 1.228416 3.433995 14 H 2.147755 3.389200 3.467112 4.702826 3.055930 15 H 2.146940 3.382526 3.459201 4.478813 4.468235 16 H 3.403040 2.151199 5.408543 6.824713 4.989536 17 H 3.409999 2.142826 5.412070 6.680782 5.968662 18 H 2.140012 4.820017 2.155286 2.674720 3.416504 19 H 2.152742 4.841275 2.164628 2.817887 2.721829 20 H 2.722404 4.969738 1.098641 2.107967 2.076236 21 H 3.960439 5.988233 2.054605 2.627342 1.019193 22 H 3.440442 5.692169 2.049337 2.659808 1.020694 23 H 4.637227 1.915839 6.874377 8.345044 6.702542 24 H 5.707378 8.323013 3.204789 1.882628 3.726558 11 12 13 14 15 11 O 0.000000 12 O 8.695675 0.000000 13 O 8.439031 2.205740 0.000000 14 H 4.513058 5.623865 5.135940 0.000000 15 H 4.470552 5.394885 4.834957 4.274964 0.000000 16 H 2.653402 7.663641 7.360459 2.441638 4.923557 17 H 2.578397 7.505863 7.161674 4.929627 2.448991 18 H 6.115268 3.908285 2.621218 3.709324 2.483345 19 H 6.148292 4.034604 2.822160 2.524910 3.698196 20 H 6.184024 2.618771 3.102132 4.028247 3.029464 21 H 7.135139 2.530472 3.749136 4.003423 5.132547 22 H 6.905606 3.155006 3.381567 2.949385 5.101116 23 H 0.945906 9.151614 8.918955 4.558948 5.262063 24 H 9.588015 0.948651 2.306367 6.410423 6.120223 16 17 18 19 20 16 H 0.000000 17 H 4.278814 0.000000 18 H 5.468974 4.731321 0.000000 19 H 4.758087 5.479255 1.742254 0.000000 20 H 5.584242 4.921265 2.533146 3.058491 0.000000 21 H 5.783445 6.624164 4.183588 3.659060 2.360413 22 H 5.143631 6.625064 3.662138 2.525120 2.926113 23 H 2.335093 3.513956 6.684094 6.490915 6.725736 24 H 8.531252 8.323944 4.471894 4.626961 3.499231 21 22 23 24 21 H 0.000000 22 H 1.639897 0.000000 23 H 7.407105 7.091551 0.000000 24 H 3.384079 3.870447 10.052826 0.000000 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.316919 0.897254 0.795099 2 6 0 1.287506 -1.306947 -0.162896 3 6 0 2.669130 1.023755 0.472038 4 6 0 2.640911 -1.195950 -0.492489 5 6 0 -0.863522 -0.395346 0.811996 6 6 0 0.600347 -0.267725 0.483355 7 6 0 3.343258 -0.025801 -0.176325 8 6 0 -1.795545 0.104971 -0.313127 9 6 0 -3.233376 -0.237375 -0.065334 10 7 0 -1.625088 1.558084 -0.529356 11 8 0 4.626608 0.052241 -0.497167 12 8 0 -4.053451 0.125620 -1.012861 13 8 0 -3.644294 -0.792438 0.950567 14 1 0 0.827585 1.710938 1.287164 15 1 0 0.772117 -2.210877 -0.413310 16 1 0 3.192176 1.925049 0.717551 17 1 0 3.144737 -2.001150 -0.982732 18 1 0 -1.106030 -1.443114 1.018510 19 1 0 -1.100807 0.144260 1.736607 20 1 0 -1.495867 -0.384876 -1.249747 21 1 0 -2.230271 1.857970 -1.292622 22 1 0 -1.933560 2.052907 0.308385 23 1 0 5.036022 0.868373 -0.250089 24 1 0 -4.955159 -0.090466 -0.812441 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4043065 0.3287765 0.3166999 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 761.3010730549 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -629.992563523 A.U. after 13 cycles Convg = 0.6747D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.041333158 RMS 0.007045238 Step number 3 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00244 0.00706 0.00953 0.01373 0.01526 Eigenvalues --- 0.01920 0.01948 0.01967 0.01977 0.01982 Eigenvalues --- 0.01990 0.02005 0.02029 0.02276 0.03619 Eigenvalues --- 0.03999 0.04005 0.04315 0.04465 0.05241 Eigenvalues --- 0.05428 0.06809 0.09613 0.13003 0.15330 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16072 0.17805 0.19204 0.21961 Eigenvalues --- 0.22023 0.22971 0.23983 0.24398 0.24997 Eigenvalues --- 0.25070 0.26448 0.27072 0.33976 0.34292 Eigenvalues --- 0.34312 0.34338 0.35004 0.36659 0.40296 Eigenvalues --- 0.40388 0.43613 0.43662 0.43703 0.43781 Eigenvalues --- 0.43856 0.44001 0.44014 0.44036 0.44727 Eigenvalues --- 0.45414 0.62742 0.76672 0.79992 0.88665 Eigenvalues --- 0.987431000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 2.05926 -0.83420 -0.22506 Cosine: 0.994 > 0.840 Length: 0.916 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.06284303 RMS(Int)= 0.00191635 Iteration 2 RMS(Cart)= 0.00293304 RMS(Int)= 0.00007797 Iteration 3 RMS(Cart)= 0.00000492 RMS(Int)= 0.00007790 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007790 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63808 -0.00210 -0.00772 0.00226 -0.00547 2.63260 R2 2.65090 -0.00273 -0.00848 0.00150 -0.00697 2.64393 R3 2.02091 0.01211 0.03554 -0.00300 0.03253 2.05344 R4 2.64066 -0.00319 -0.00874 -0.00124 -0.00997 2.63069 R5 2.65223 -0.00214 -0.00837 0.00390 -0.00446 2.64777 R6 2.02247 0.01268 0.03660 -0.00199 0.03461 2.05708 R7 2.65666 -0.00283 -0.00637 -0.00632 -0.01270 2.64396 R8 2.02314 0.01304 0.03738 -0.00187 0.03551 2.05865 R9 2.64730 -0.00200 -0.00889 0.00335 -0.00555 2.64176 R10 2.01991 0.01216 0.03568 -0.00333 0.03235 2.05226 R11 2.84541 0.00442 0.01713 -0.00377 0.01336 2.85877 R12 2.91832 -0.00347 -0.01297 -0.00369 -0.01667 2.90165 R13 2.06947 -0.00001 0.00047 -0.00108 -0.00061 2.06886 R14 2.07215 0.00066 0.00178 0.00083 0.00261 2.07476 R15 2.50417 0.03405 0.05599 0.01062 0.06661 2.57078 R16 2.83204 0.01509 0.04148 0.01426 0.05574 2.88779 R17 2.79485 -0.00136 0.00106 -0.01288 -0.01181 2.78303 R18 2.07613 0.00049 0.00300 -0.00322 -0.00022 2.07591 R19 2.46542 0.04133 0.06072 0.01221 0.07293 2.53835 R20 2.32137 -0.01148 -0.00727 -0.01848 -0.02576 2.29561 R21 1.92600 -0.00067 -0.00241 0.00068 -0.00173 1.92426 R22 1.92883 -0.00028 -0.00119 0.00063 -0.00055 1.92828 R23 1.78750 0.02275 0.04527 -0.00312 0.04215 1.82965 R24 1.79269 0.02491 0.04828 -0.00113 0.04715 1.83984 A1 2.11603 0.00053 0.00286 -0.00047 0.00238 2.11841 A2 2.07230 0.00075 0.00299 0.00335 0.00631 2.07862 A3 2.09485 -0.00128 -0.00581 -0.00292 -0.00876 2.08609 A4 2.12232 0.00127 0.00716 -0.00322 0.00396 2.12628 A5 2.06953 0.00001 -0.00060 0.00366 0.00303 2.07256 A6 2.09134 -0.00128 -0.00655 -0.00044 -0.00702 2.08432 A7 2.09850 0.00015 0.00038 -0.00280 -0.00242 2.09608 A8 2.09029 0.00070 0.00485 0.00132 0.00617 2.09646 A9 2.09439 -0.00085 -0.00523 0.00148 -0.00375 2.09064 A10 2.09289 -0.00042 -0.00293 -0.00124 -0.00417 2.08872 A11 2.10002 0.00186 0.01006 0.00524 0.01529 2.11531 A12 2.09027 -0.00144 -0.00713 -0.00399 -0.01114 2.07913 A13 1.98261 -0.00036 0.00411 -0.01413 -0.01010 1.97251 A14 1.91510 0.00097 0.00150 0.01506 0.01657 1.93166 A15 1.93126 0.00090 0.01089 -0.01313 -0.00246 1.92880 A16 1.88990 -0.00085 -0.01391 0.01574 0.00186 1.89176 A17 1.90107 -0.00100 -0.00637 -0.00766 -0.01419 1.88689 A18 1.83786 0.00035 0.00334 0.00618 0.00942 1.84727 A19 2.05686 -0.00127 -0.00657 0.00242 -0.00416 2.05270 A20 2.11589 0.00207 0.00990 -0.00075 0.00910 2.12499 A21 2.11033 -0.00080 -0.00300 -0.00197 -0.00502 2.10531 A22 2.07976 -0.00027 -0.00090 0.00531 0.00441 2.08417 A23 2.13186 0.00362 0.01754 -0.00506 0.01247 2.14434 A24 2.07156 -0.00335 -0.01664 -0.00024 -0.01688 2.05467 A25 1.96552 -0.00388 -0.02868 0.00352 -0.02510 1.94043 A26 1.93400 -0.00002 0.00754 -0.01679 -0.00910 1.92490 A27 1.88814 0.00121 0.00509 0.00707 0.01210 1.90024 A28 1.93820 0.00313 0.01403 0.00455 0.01840 1.95660 A29 1.87634 0.00049 0.00157 0.00073 0.00218 1.87851 A30 1.85667 -0.00078 0.00194 0.00153 0.00334 1.86001 A31 2.00361 -0.01290 -0.05123 -0.00578 -0.05725 1.94636 A32 2.16626 0.00491 0.02337 0.01910 0.04223 2.20849 A33 2.11307 0.00798 0.02761 -0.01209 0.01526 2.12833 A34 1.90726 0.00125 0.00287 0.00494 0.00779 1.91505 A35 1.89810 0.00106 0.00533 0.00116 0.00648 1.90458 A36 1.86770 -0.00124 -0.00964 0.00020 -0.00946 1.85824 A37 1.98968 -0.01213 -0.08205 -0.01999 -0.10204 1.88764 A38 1.96131 -0.01574 -0.09587 -0.02882 -0.12468 1.83663 D1 -0.00153 0.00013 0.00577 -0.00082 0.00496 0.00343 D2 3.13735 0.00014 0.00662 -0.00158 0.00506 -3.14078 D3 -3.14039 0.00011 -0.00233 0.01688 0.01456 -3.12583 D4 -0.00151 0.00012 -0.00148 0.01612 0.01466 0.01315 D5 0.00237 -0.00007 -0.00046 -0.00438 -0.00485 -0.00249 D6 -3.12424 -0.00019 -0.01702 0.01747 0.00042 -3.12381 D7 3.14119 -0.00005 0.00780 -0.02229 -0.01447 3.12672 D8 0.01459 -0.00017 -0.00876 -0.00045 -0.00920 0.00539 D9 0.00064 0.00005 0.00421 -0.00427 -0.00006 0.00058 D10 3.13920 -0.00008 -0.00227 -0.00163 -0.00395 3.13525 D11 -3.14026 0.00021 0.01108 -0.00445 0.00666 -3.13360 D12 -0.00171 0.00009 0.00460 -0.00180 0.00277 0.00107 D13 -0.00193 -0.00002 -0.00454 0.00694 0.00241 0.00048 D14 3.12472 0.00013 0.01220 -0.01482 -0.00268 3.12205 D15 3.13897 -0.00018 -0.01151 0.00712 -0.00436 3.13461 D16 -0.01757 -0.00004 0.00523 -0.01464 -0.00944 -0.02701 D17 0.00017 -0.00011 -0.00609 0.00362 -0.00246 -0.00229 D18 -3.13829 -0.00005 -0.00226 -0.00079 -0.00303 -3.14132 D19 -3.13870 -0.00012 -0.00696 0.00438 -0.00257 -3.14127 D20 0.00602 -0.00006 -0.00313 -0.00003 -0.00314 0.00288 D21 0.00026 0.00002 0.00116 -0.00112 0.00006 0.00032 D22 3.13884 -0.00003 -0.00255 0.00313 0.00064 3.13948 D23 -3.13831 0.00014 0.00764 -0.00376 0.00382 -3.13449 D24 0.00027 0.00009 0.00393 0.00049 0.00440 0.00467 D25 1.56264 -0.00021 0.01617 -0.07267 -0.05644 1.50620 D26 -1.56351 -0.00033 -0.00084 -0.05019 -0.05102 -1.61452 D27 -2.60255 -0.00084 0.00215 -0.05108 -0.04895 -2.65149 D28 0.55449 -0.00096 -0.01486 -0.02860 -0.04353 0.51097 D29 -0.58197 0.00069 0.01330 -0.04226 -0.02893 -0.61090 D30 2.57507 0.00056 -0.00371 -0.01978 -0.02351 2.55156 D31 2.97538 -0.00093 -0.15046 0.09709 -0.05352 2.92186 D32 -1.12489 0.00025 -0.14767 0.09274 -0.05489 -1.17978 D33 0.90414 0.00001 -0.13829 0.08943 -0.04889 0.85525 D34 0.84336 -0.00132 -0.14504 0.07584 -0.06928 0.77408 D35 3.02627 -0.00014 -0.14224 0.07150 -0.07065 2.95562 D36 -1.22789 -0.00038 -0.13286 0.06818 -0.06464 -1.29253 D37 -1.14669 -0.00077 -0.13822 0.06428 -0.07400 -1.22069 D38 1.03623 0.00041 -0.13542 0.05994 -0.07537 0.96085 D39 3.06525 0.00017 -0.12604 0.05662 -0.06937 2.99588 D40 0.00133 -0.00009 -0.00286 0.00046 -0.00239 -0.00106 D41 -3.13715 -0.00004 0.00096 -0.00394 -0.00298 -3.14013 D42 -3.10258 0.00012 -0.00342 0.03182 0.02833 -3.07425 D43 0.06271 0.00027 0.02703 -0.02715 -0.00034 0.06237 D44 0.99998 0.00066 -0.00272 0.04783 0.04531 1.04529 D45 -2.11791 0.00081 0.02773 -0.01115 0.01664 -2.10128 D46 -1.02444 -0.00037 -0.01335 0.04312 0.02985 -0.99459 D47 2.14085 -0.00022 0.01709 -0.01586 0.00117 2.14202 D48 3.11389 0.00110 0.00039 -0.03436 -0.03395 3.07994 D49 -1.13614 0.00090 -0.00656 -0.03074 -0.03727 -1.17341 D50 -0.97104 -0.00164 -0.02088 -0.03895 -0.05992 -1.03096 D51 1.06212 -0.00184 -0.02783 -0.03534 -0.06324 0.99887 D52 1.06549 0.00013 -0.01070 -0.03482 -0.04548 1.02001 D53 3.09865 -0.00007 -0.01765 -0.03120 -0.04880 3.04984 D54 -3.11978 0.00019 0.01673 -0.02704 -0.01008 -3.12986 D55 -0.00109 0.00001 -0.01266 0.03042 0.01753 0.01644 Item Value Threshold Converged? Maximum Force 0.041333 0.002500 NO RMS Force 0.007045 0.001667 NO Maximum Displacement 0.218115 0.010000 NO RMS Displacement 0.063697 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.395372 0.000000 3 C 1.393114 2.774309 0.000000 4 C 2.784300 1.392100 2.415160 0.000000 5 C 2.544362 2.532060 3.828652 3.823210 0.000000 6 C 1.399106 1.401141 2.434724 2.440981 1.512796 7 C 2.419322 2.412296 1.399122 1.397957 4.335791 8 C 3.363775 3.404634 4.595032 4.626707 1.535488 9 C 4.776723 4.640186 6.064534 5.957527 2.527523 10 N 3.261050 4.148237 4.431590 5.126179 2.468776 11 O 3.681755 3.636582 2.423588 2.361023 5.695039 12 O 5.707158 5.584020 6.922162 6.820363 3.716898 13 O 5.303040 5.075696 6.634638 6.453870 2.843811 14 H 1.086635 3.385276 2.143314 3.870806 2.751912 15 H 3.386109 1.088559 3.862784 2.140237 2.729714 16 H 2.156529 3.863695 1.089390 3.402912 4.699866 17 H 3.870263 2.164168 3.395455 1.086009 4.695609 18 H 3.400207 2.678959 4.563671 4.053279 1.094792 19 H 2.721308 3.374958 4.086846 4.554473 1.097914 20 H 3.631330 3.144231 4.645840 4.274057 2.157747 21 H 4.160427 4.895412 5.220177 5.828105 3.356439 22 H 3.539654 4.747342 4.794595 5.752492 2.720662 23 H 3.817367 4.310325 2.434656 3.162593 6.097443 24 H 6.531312 6.347893 7.787251 7.632875 4.379392 6 7 8 9 10 6 C 0.000000 7 C 2.823205 0.000000 8 C 2.542191 5.122081 0.000000 9 C 3.875456 6.573921 1.528150 0.000000 10 N 3.055796 5.247592 1.472718 2.489558 0.000000 11 O 4.182767 1.360396 6.438544 7.902719 6.492593 12 O 4.899529 7.415842 2.375992 1.343235 2.888495 13 O 4.333444 7.134257 2.453834 1.214786 3.468887 14 H 2.153295 3.397951 3.409946 4.707712 2.956141 15 H 2.155616 3.391886 3.488286 4.460225 4.537367 16 H 3.418382 2.158375 5.388915 6.851625 4.977652 17 H 3.427411 2.147459 5.442774 6.689342 6.053811 18 H 2.157935 4.830408 2.148711 2.629044 3.395213 19 H 2.158230 4.842906 2.147377 2.828192 2.654339 20 H 2.698586 4.917818 1.098525 2.135161 2.073270 21 H 3.945777 5.971521 2.053783 2.692056 1.018275 22 H 3.490950 5.775866 2.048116 2.670331 1.020400 23 H 4.601822 1.899706 6.817134 8.311845 6.678351 24 H 5.677434 8.280348 3.199674 1.854539 3.758783 11 12 13 14 15 11 O 0.000000 12 O 8.693567 0.000000 13 O 8.484793 2.237561 0.000000 14 H 4.561676 5.603490 5.213541 0.000000 15 H 4.499523 5.384319 4.789906 4.291678 0.000000 16 H 2.685689 7.659161 7.440664 2.468205 4.952172 17 H 2.572149 7.502752 7.158552 4.956741 2.478353 18 H 6.156545 3.889647 2.593708 3.738229 2.467020 19 H 6.187371 4.061907 2.898610 2.547868 3.687082 20 H 6.159428 2.602170 3.135472 3.928769 3.097836 21 H 7.154845 2.580896 3.806743 3.872847 5.199334 22 H 7.034907 3.168897 3.403449 2.954782 5.168067 23 H 0.968210 9.088185 8.916576 4.524814 5.261537 24 H 9.575742 0.973603 2.243668 6.392784 6.058651 16 17 18 19 20 16 H 0.000000 17 H 4.294293 0.000000 18 H 5.511815 4.753322 0.000000 19 H 4.793237 5.494816 1.749341 0.000000 20 H 5.510799 4.953433 2.562685 3.049318 0.000000 21 H 5.720205 6.689548 4.171808 3.608665 2.346598 22 H 5.229099 6.736232 3.638114 2.478433 2.924967 23 H 2.276909 3.515428 6.674235 6.463239 6.630501 24 H 8.532328 8.288477 4.392679 4.617940 3.485509 21 22 23 24 21 H 0.000000 22 H 1.633169 0.000000 23 H 7.337594 7.141212 0.000000 24 H 3.466688 3.875662 9.986423 0.000000 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.319970 0.919049 0.758644 2 6 0 1.285885 -1.308959 -0.120348 3 6 0 2.669449 1.031552 0.431511 4 6 0 2.633422 -1.214089 -0.456630 5 6 0 -0.870116 -0.374462 0.822893 6 6 0 0.600883 -0.251123 0.491985 7 6 0 3.334403 -0.036513 -0.180546 8 6 0 -1.782854 0.155554 -0.292327 9 6 0 -3.234562 -0.263189 -0.063329 10 7 0 -1.640546 1.616000 -0.417814 11 8 0 4.649937 0.012130 -0.523594 12 8 0 -4.025242 0.125446 -1.077266 13 8 0 -3.668745 -0.874572 0.892392 14 1 0 0.815908 1.763897 1.220089 15 1 0 0.756597 -2.235571 -0.335302 16 1 0 3.209780 1.952124 0.649136 17 1 0 3.155840 -2.042595 -0.925750 18 1 0 -1.135831 -1.418084 1.019917 19 1 0 -1.104299 0.173625 1.744941 20 1 0 -1.459768 -0.274169 -1.250298 21 1 0 -2.204326 1.950537 -1.196994 22 1 0 -2.013202 2.061510 0.421152 23 1 0 4.995577 0.880631 -0.271269 24 1 0 -4.918937 -0.174850 -0.834297 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3565754 0.3290049 0.3150582 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 758.9745778332 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -630.000794941 A.U. after 13 cycles Convg = 0.6628D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.013439278 RMS 0.001635835 Step number 4 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.71D-01 RLast= 3.57D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00239 0.00704 0.00951 0.01373 0.01526 Eigenvalues --- 0.01920 0.01949 0.01967 0.01977 0.01982 Eigenvalues --- 0.01990 0.02005 0.02043 0.02275 0.03619 Eigenvalues --- 0.04004 0.04127 0.04407 0.04462 0.05265 Eigenvalues --- 0.05484 0.06685 0.09486 0.12920 0.15905 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16027 0.17083 0.17638 0.19099 0.21999 Eigenvalues --- 0.22060 0.22934 0.23874 0.24266 0.25001 Eigenvalues --- 0.25069 0.26419 0.27360 0.33878 0.34287 Eigenvalues --- 0.34312 0.34336 0.34886 0.36282 0.40272 Eigenvalues --- 0.40342 0.43564 0.43659 0.43716 0.43779 Eigenvalues --- 0.43860 0.43994 0.44007 0.44042 0.44712 Eigenvalues --- 0.45351 0.58856 0.76677 0.80164 0.88481 Eigenvalues --- 0.986771000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 0.62541 0.83741 -0.35503 -0.10779 Cosine: 0.871 > 0.710 Length: 0.651 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.04281993 RMS(Int)= 0.00065500 Iteration 2 RMS(Cart)= 0.00099600 RMS(Int)= 0.00006026 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00006026 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63260 0.00072 -0.00143 0.00231 0.00088 2.63348 R2 2.64393 0.00032 -0.00124 0.00163 0.00039 2.64431 R3 2.05344 -0.00047 0.00396 -0.00410 -0.00014 2.05330 R4 2.63069 0.00033 -0.00020 0.00038 0.00019 2.63087 R5 2.64777 0.00096 -0.00213 0.00353 0.00141 2.64918 R6 2.05708 -0.00013 0.00367 -0.00325 0.00041 2.05749 R7 2.64396 0.00000 0.00198 -0.00260 -0.00063 2.64333 R8 2.05865 -0.00004 0.00369 -0.00314 0.00055 2.05920 R9 2.64176 0.00041 -0.00189 0.00229 0.00040 2.64215 R10 2.05226 -0.00024 0.00411 -0.00394 0.00016 2.05242 R11 2.85877 0.00026 0.00273 -0.00212 0.00061 2.85938 R12 2.90165 0.00301 0.00044 0.00608 0.00652 2.90817 R13 2.06886 -0.00014 0.00044 -0.00075 -0.00031 2.06855 R14 2.07476 0.00016 -0.00017 0.00053 0.00035 2.07511 R15 2.57078 0.00771 0.00048 0.00757 0.00805 2.57883 R16 2.88779 0.00147 -0.00221 0.00618 0.00397 2.89176 R17 2.78303 -0.00053 0.00498 -0.00658 -0.00160 2.78144 R18 2.07591 -0.00050 0.00146 -0.00250 -0.00104 2.07487 R19 2.53835 0.01344 0.00033 0.01110 0.01142 2.54977 R20 2.29561 -0.00208 0.00666 -0.00935 -0.00270 2.29292 R21 1.92426 0.00033 -0.00044 0.00088 0.00044 1.92470 R22 1.92828 0.00007 -0.00033 0.00042 0.00009 1.92837 R23 1.82965 0.00168 0.00495 -0.00257 0.00239 1.83204 R24 1.83984 0.00283 0.00442 -0.00090 0.00352 1.84337 A1 2.11841 -0.00016 0.00039 -0.00077 -0.00037 2.11804 A2 2.07862 0.00008 -0.00103 0.00134 0.00032 2.07894 A3 2.08609 0.00009 0.00068 -0.00062 0.00007 2.08617 A4 2.12628 -0.00008 0.00175 -0.00196 -0.00022 2.12607 A5 2.07256 0.00023 -0.00142 0.00238 0.00095 2.07351 A6 2.08432 -0.00015 -0.00031 -0.00041 -0.00073 2.08359 A7 2.09608 -0.00002 0.00112 -0.00147 -0.00036 2.09572 A8 2.09646 -0.00024 -0.00018 -0.00053 -0.00070 2.09576 A9 2.09064 0.00025 -0.00095 0.00201 0.00106 2.09170 A10 2.08872 -0.00016 0.00029 -0.00096 -0.00067 2.08805 A11 2.11531 0.00029 -0.00127 0.00276 0.00148 2.11679 A12 2.07913 -0.00013 0.00099 -0.00179 -0.00081 2.07832 A13 1.97251 0.00168 0.00563 -0.00082 0.00487 1.97737 A14 1.93166 -0.00134 -0.00552 -0.00307 -0.00862 1.92304 A15 1.92880 -0.00001 0.00574 -0.00199 0.00382 1.93262 A16 1.89176 -0.00018 -0.00687 0.00517 -0.00173 1.89003 A17 1.88689 -0.00041 0.00246 -0.00023 0.00227 1.88916 A18 1.84727 0.00017 -0.00204 0.00125 -0.00091 1.84637 A19 2.05270 0.00008 -0.00139 0.00176 0.00037 2.05307 A20 2.12499 0.00038 0.00102 0.00008 0.00109 2.12608 A21 2.10531 -0.00046 0.00055 -0.00190 -0.00136 2.10395 A22 2.08417 0.00033 -0.00215 0.00341 0.00125 2.08542 A23 2.14434 -0.00051 0.00323 -0.00450 -0.00127 2.14307 A24 2.05467 0.00018 -0.00108 0.00109 0.00001 2.05469 A25 1.94043 -0.00028 -0.00334 0.00222 -0.00112 1.93931 A26 1.92490 0.00133 0.00676 0.00005 0.00687 1.93177 A27 1.90024 0.00006 -0.00228 0.00478 0.00240 1.90264 A28 1.95660 -0.00066 -0.00063 -0.00065 -0.00127 1.95532 A29 1.87851 -0.00055 -0.00008 -0.00967 -0.00981 1.86870 A30 1.86001 0.00007 -0.00045 0.00325 0.00269 1.86270 A31 1.94636 -0.00035 -0.00160 -0.00018 -0.00205 1.94431 A32 2.20849 -0.00037 -0.00568 0.00691 0.00095 2.20944 A33 2.12833 0.00073 0.00708 -0.00662 0.00020 2.12853 A34 1.91505 0.00033 -0.00160 0.00361 0.00201 1.91706 A35 1.90458 0.00065 -0.00005 0.00334 0.00329 1.90787 A36 1.85824 -0.00028 -0.00073 0.00088 0.00014 1.85838 A37 1.88764 0.00290 0.00197 0.00621 0.00818 1.89583 A38 1.83663 0.00371 0.00420 0.00703 0.01123 1.84786 D1 0.00343 -0.00002 0.00067 -0.00176 -0.00109 0.00234 D2 -3.14078 0.00003 0.00101 -0.00032 0.00071 -3.14007 D3 -3.12583 -0.00012 -0.00648 0.00306 -0.00346 -3.12929 D4 0.01315 -0.00007 -0.00614 0.00450 -0.00167 0.01148 D5 -0.00249 0.00009 0.00161 0.00196 0.00356 0.00108 D6 -3.12381 -0.00006 -0.00762 0.00534 -0.00232 -3.12613 D7 3.12672 0.00019 0.00884 -0.00287 0.00595 3.13267 D8 0.00539 0.00004 -0.00039 0.00051 0.00007 0.00546 D9 0.00058 0.00006 0.00187 0.00030 0.00216 0.00274 D10 3.13525 0.00005 0.00048 0.00125 0.00171 3.13696 D11 -3.13360 0.00004 0.00236 -0.00121 0.00114 -3.13246 D12 0.00107 0.00002 0.00098 -0.00026 0.00069 0.00176 D13 0.00048 -0.00011 -0.00289 -0.00123 -0.00412 -0.00364 D14 3.12205 0.00005 0.00635 -0.00455 0.00172 3.12376 D15 3.13461 -0.00009 -0.00341 0.00030 -0.00308 3.13153 D16 -0.02701 0.00008 0.00583 -0.00302 0.00275 -0.02426 D17 -0.00229 -0.00003 -0.00174 0.00076 -0.00098 -0.00327 D18 -3.14132 0.00003 0.00015 0.00053 0.00070 -3.14062 D19 -3.14127 -0.00009 -0.00208 -0.00067 -0.00277 3.13914 D20 0.00288 -0.00003 -0.00019 -0.00091 -0.00109 0.00179 D21 0.00032 0.00002 0.00049 -0.00004 0.00046 0.00078 D22 3.13948 -0.00004 -0.00136 0.00017 -0.00114 3.13834 D23 -3.13449 0.00003 0.00192 -0.00099 0.00089 -3.13360 D24 0.00467 -0.00003 0.00007 -0.00078 -0.00071 0.00396 D25 1.50620 0.00016 0.02823 -0.03137 -0.00313 1.50307 D26 -1.61452 -0.00000 0.01875 -0.02793 -0.00920 -1.62373 D27 -2.65149 0.00014 0.01924 -0.02750 -0.00826 -2.65976 D28 0.51097 -0.00003 0.00976 -0.02406 -0.01434 0.49663 D29 -0.61090 -0.00047 0.01669 -0.02905 -0.01231 -0.62321 D30 2.55156 -0.00064 0.00721 -0.02561 -0.01838 2.53318 D31 2.92186 -0.00096 -0.04577 -0.02053 -0.06628 2.85558 D32 -1.17978 -0.00104 -0.04398 -0.01973 -0.06370 -1.24347 D33 0.85525 -0.00016 -0.04214 -0.01298 -0.05507 0.80018 D34 0.77408 -0.00025 -0.03750 -0.01979 -0.05728 0.71680 D35 2.95562 -0.00033 -0.03571 -0.01899 -0.05470 2.90092 D36 -1.29253 0.00055 -0.03387 -0.01224 -0.04607 -1.33861 D37 -1.22069 -0.00015 -0.03269 -0.02377 -0.05651 -1.27720 D38 0.96085 -0.00023 -0.03090 -0.02297 -0.05392 0.90693 D39 2.99588 0.00065 -0.02906 -0.01622 -0.04530 2.95058 D40 -0.00106 -0.00008 -0.00036 -0.00147 -0.00182 -0.00288 D41 -3.14013 -0.00002 0.00154 -0.00170 -0.00017 -3.14030 D42 -3.07425 -0.00033 -0.01210 -0.00784 -0.02006 -3.09431 D43 0.06237 0.00135 0.01199 0.01831 0.03029 0.09265 D44 1.04529 -0.00137 -0.01817 -0.00910 -0.02727 1.01802 D45 -2.10128 0.00031 0.00592 0.01705 0.02308 -2.07820 D46 -0.99459 -0.00075 -0.01706 -0.00672 -0.02383 -1.01842 D47 2.14202 0.00092 0.00702 0.01942 0.02652 2.16854 D48 3.07994 0.00001 0.01294 -0.02305 -0.01011 3.06983 D49 -1.17341 0.00024 0.01114 -0.01805 -0.00691 -1.18032 D50 -1.03096 0.00017 0.01324 -0.02059 -0.00735 -1.03831 D51 0.99887 0.00039 0.01143 -0.01558 -0.00415 0.99472 D52 1.02001 -0.00082 0.01238 -0.03066 -0.01827 1.00174 D53 3.04984 -0.00059 0.01058 -0.02565 -0.01507 3.03478 D54 -3.12986 0.00080 0.01111 0.01313 0.02405 -3.10581 D55 0.01644 -0.00079 -0.01212 -0.01167 -0.02359 -0.00715 Item Value Threshold Converged? Maximum Force 0.013439 0.002500 NO RMS Force 0.001636 0.001667 YES Maximum Displacement 0.203156 0.010000 NO RMS Displacement 0.042684 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.396453 0.000000 3 C 1.393578 2.775106 0.000000 4 C 2.785390 1.392199 2.415935 0.000000 5 C 2.545592 2.532004 3.829914 3.823434 0.000000 6 C 1.399311 1.401888 2.435051 2.441574 1.513120 7 C 2.419187 2.412090 1.398790 1.398166 4.335657 8 C 3.370543 3.415990 4.603809 4.638495 1.538939 9 C 4.796249 4.615324 6.078059 5.935608 2.531137 10 N 3.320108 4.215196 4.506279 5.207005 2.476841 11 O 3.685305 3.640524 2.426185 2.364844 5.699182 12 O 5.725341 5.579120 6.937843 6.816413 3.725971 13 O 5.326070 5.037447 6.648733 6.418668 2.847679 14 H 1.086562 3.386300 2.143869 3.871855 2.753642 15 H 3.386980 1.088777 3.863801 2.141097 2.728343 16 H 2.156757 3.864779 1.089679 3.404161 4.701308 17 H 3.871425 2.165213 3.395689 1.086095 4.696591 18 H 3.397569 2.666302 4.558660 4.041383 1.094628 19 H 2.729926 3.373716 4.094458 4.555032 1.098101 20 H 3.603105 3.151423 4.617377 4.272208 2.162139 21 H 4.206442 4.952602 5.282798 5.898947 3.364084 22 H 3.641952 4.819523 4.911945 5.846401 2.735123 23 H 3.828548 4.319945 2.445318 3.170828 6.108865 24 H 6.559675 6.340553 7.810529 7.625527 4.397263 6 7 8 9 10 6 C 0.000000 7 C 2.822727 0.000000 8 C 2.549438 5.131959 0.000000 9 C 3.873541 6.568257 1.530251 0.000000 10 N 3.107668 5.330775 1.471873 2.489554 0.000000 11 O 4.186577 1.364657 6.453144 7.899935 6.584732 12 O 4.905763 7.420524 2.380974 1.349281 2.875593 13 O 4.328689 7.121835 2.455106 1.213359 3.460376 14 H 2.153462 3.397899 3.414819 4.747328 2.995647 15 H 2.156016 3.392406 3.499128 4.416391 4.594265 16 H 3.418751 2.158967 5.397096 6.875282 5.049236 17 H 3.428735 2.147218 5.456157 6.658027 6.137386 18 H 2.151888 4.820759 2.150329 2.608428 3.395192 19 H 2.161409 4.846210 2.152228 2.861407 2.643118 20 H 2.687815 4.899461 1.097974 2.129211 2.074149 21 H 3.985945 6.043747 2.054587 2.696252 1.018508 22 H 3.561182 5.887746 2.049683 2.670551 1.020449 23 H 4.612542 1.909746 6.837729 8.325305 6.775472 24 H 5.689221 8.286526 3.210987 1.868724 3.746773 11 12 13 14 15 11 O 0.000000 12 O 8.701688 0.000000 13 O 8.474049 2.241825 0.000000 14 H 4.564940 5.633058 5.263446 0.000000 15 H 4.504185 5.369197 4.724681 4.292346 0.000000 16 H 2.687719 7.681015 7.468393 2.468412 4.953473 17 H 2.573950 7.493650 7.109064 4.957854 2.480890 18 H 6.150676 3.887647 2.565519 3.739472 2.450629 19 H 6.194727 4.087135 2.940938 2.559977 3.681250 20 H 6.144697 2.606626 3.136327 3.895133 3.125127 21 H 7.237593 2.568322 3.803051 3.903575 5.250032 22 H 7.158109 3.146973 3.390435 3.057236 5.217495 23 H 0.969472 9.108244 8.925986 4.535811 5.271171 24 H 9.584041 0.975468 2.260139 6.438098 6.035874 16 17 18 19 20 16 H 0.000000 17 H 4.294835 0.000000 18 H 5.508254 4.741226 0.000000 19 H 4.802254 5.494520 1.748761 0.000000 20 H 5.476682 4.960435 2.584507 3.051290 0.000000 21 H 5.781685 6.765037 4.172930 3.605257 2.343028 22 H 5.353812 6.827482 3.630052 2.478555 2.926415 23 H 2.286648 3.519748 6.676576 6.479766 6.615065 24 H 8.564635 8.271704 4.396513 4.657979 3.496367 21 22 23 24 21 H 0.000000 22 H 1.633481 0.000000 23 H 7.425146 7.278081 0.000000 24 H 3.453074 3.852061 10.009795 0.000000 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.336718 0.945904 0.734665 2 6 0 1.282477 -1.303430 -0.090284 3 6 0 2.686252 1.039705 0.399972 4 6 0 2.629393 -1.226985 -0.434072 5 6 0 -0.863102 -0.330873 0.837977 6 6 0 0.607213 -0.224289 0.496882 7 6 0 3.339663 -0.047873 -0.188960 8 6 0 -1.786188 0.185295 -0.279974 9 6 0 -3.222749 -0.301439 -0.077368 10 7 0 -1.709261 1.651606 -0.382077 11 8 0 4.658630 -0.017055 -0.537770 12 8 0 -4.025017 0.098794 -1.085702 13 8 0 -3.647722 -0.925848 0.872239 14 1 0 0.841794 1.804147 1.180853 15 1 0 0.744663 -2.231043 -0.279295 16 1 0 3.234738 1.960704 0.595736 17 1 0 3.145141 -2.069903 -0.884734 18 1 0 -1.127453 -1.372043 1.048440 19 1 0 -1.090503 0.226625 1.756296 20 1 0 -1.442305 -0.216904 -1.242018 21 1 0 -2.271282 1.973331 -1.168196 22 1 0 -2.116108 2.070005 0.455022 23 1 0 5.018706 0.853893 -0.310455 24 1 0 -4.917763 -0.223267 -0.860275 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3262857 0.3284593 0.3135069 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 757.7335171493 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -630.001213454 A.U. after 12 cycles Convg = 0.7389D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008548200 RMS 0.000917460 Step number 5 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.19D-01 RLast= 1.89D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00245 0.00694 0.00916 0.01370 0.01526 Eigenvalues --- 0.01920 0.01949 0.01968 0.01977 0.01982 Eigenvalues --- 0.01990 0.02005 0.02274 0.02983 0.03618 Eigenvalues --- 0.04004 0.04251 0.04367 0.04506 0.05420 Eigenvalues --- 0.05658 0.06828 0.09547 0.12923 0.15879 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16015 Eigenvalues --- 0.16019 0.17032 0.17671 0.19210 0.22005 Eigenvalues --- 0.22187 0.22840 0.23383 0.24281 0.25034 Eigenvalues --- 0.25075 0.26351 0.27621 0.33408 0.34149 Eigenvalues --- 0.34305 0.34313 0.34408 0.36333 0.40291 Eigenvalues --- 0.40310 0.43594 0.43685 0.43734 0.43781 Eigenvalues --- 0.43860 0.43998 0.44032 0.44114 0.44702 Eigenvalues --- 0.45720 0.53391 0.76684 0.79624 0.86703 Eigenvalues --- 0.986461000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.24203 -0.11824 -0.32025 0.23129 -0.03483 Cosine: 0.970 > 0.670 Length: 0.897 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.03453164 RMS(Int)= 0.00037215 Iteration 2 RMS(Cart)= 0.00068584 RMS(Int)= 0.00002522 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00002522 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63348 0.00049 0.00013 0.00104 0.00117 2.63465 R2 2.64431 0.00011 -0.00039 0.00058 0.00019 2.64450 R3 2.05330 -0.00037 0.00245 -0.00244 0.00001 2.05332 R4 2.63087 0.00011 -0.00050 0.00047 -0.00003 2.63084 R5 2.64918 0.00047 0.00021 0.00116 0.00136 2.65055 R6 2.05749 -0.00030 0.00276 -0.00235 0.00040 2.05789 R7 2.64333 -0.00006 -0.00046 -0.00043 -0.00089 2.64244 R8 2.05920 -0.00031 0.00290 -0.00251 0.00039 2.05959 R9 2.64215 0.00003 0.00035 -0.00088 -0.00053 2.64163 R10 2.05242 -0.00032 0.00255 -0.00232 0.00023 2.05265 R11 2.85938 -0.00014 0.00069 -0.00033 0.00036 2.85974 R12 2.90817 0.00059 0.00081 0.00326 0.00408 2.91225 R13 2.06855 -0.00006 -0.00014 -0.00011 -0.00025 2.06829 R14 2.07511 -0.00007 0.00029 -0.00040 -0.00012 2.07499 R15 2.57883 0.00386 0.00769 0.00243 0.01012 2.58895 R16 2.89176 0.00109 0.00456 0.00146 0.00602 2.89778 R17 2.78144 -0.00119 -0.00131 -0.00320 -0.00450 2.77693 R18 2.07487 -0.00012 -0.00032 -0.00028 -0.00060 2.07427 R19 2.54977 0.00855 0.00956 0.00704 0.01660 2.56637 R20 2.29292 -0.00083 -0.00097 -0.00168 -0.00265 2.29027 R21 1.92470 -0.00006 0.00006 -0.00022 -0.00016 1.92454 R22 1.92837 -0.00012 0.00002 -0.00041 -0.00038 1.92799 R23 1.83204 0.00027 0.00518 -0.00276 0.00243 1.83447 R24 1.84337 0.00059 0.00574 -0.00232 0.00343 1.84679 A1 2.11804 -0.00020 -0.00006 -0.00085 -0.00091 2.11713 A2 2.07894 0.00019 0.00055 0.00063 0.00117 2.08011 A3 2.08617 0.00002 -0.00049 0.00025 -0.00025 2.08592 A4 2.12607 -0.00011 -0.00009 -0.00020 -0.00029 2.12578 A5 2.07351 0.00016 0.00054 0.00069 0.00123 2.07475 A6 2.08359 -0.00005 -0.00045 -0.00050 -0.00095 2.08264 A7 2.09572 -0.00012 -0.00006 -0.00084 -0.00090 2.09482 A8 2.09576 -0.00008 -0.00017 -0.00045 -0.00062 2.09514 A9 2.09170 0.00020 0.00024 0.00129 0.00152 2.09323 A10 2.08805 -0.00014 -0.00008 -0.00126 -0.00134 2.08671 A11 2.11679 0.00014 0.00088 0.00093 0.00181 2.11860 A12 2.07832 0.00000 -0.00080 0.00033 -0.00047 2.07785 A13 1.97737 0.00007 -0.00041 0.00260 0.00218 1.97955 A14 1.92304 -0.00018 -0.00007 -0.00434 -0.00440 1.91865 A15 1.93262 0.00005 -0.00091 0.00254 0.00160 1.93423 A16 1.89003 0.00018 0.00166 -0.00083 0.00083 1.89086 A17 1.88916 -0.00018 -0.00065 -0.00053 -0.00119 1.88797 A18 1.84637 0.00006 0.00051 0.00040 0.00093 1.84730 A19 2.05307 0.00020 0.00016 0.00081 0.00097 2.05404 A20 2.12608 -0.00006 0.00037 -0.00000 0.00037 2.12645 A21 2.10395 -0.00014 -0.00057 -0.00076 -0.00132 2.10262 A22 2.08542 0.00038 0.00013 0.00234 0.00247 2.08789 A23 2.14307 -0.00013 -0.00007 -0.00023 -0.00030 2.14277 A24 2.05469 -0.00024 -0.00006 -0.00211 -0.00217 2.05252 A25 1.93931 0.00013 0.00020 -0.00162 -0.00141 1.93790 A26 1.93177 0.00006 -0.00039 0.00373 0.00333 1.93510 A27 1.90264 -0.00006 0.00136 -0.00018 0.00119 1.90383 A28 1.95532 -0.00022 0.00041 -0.00241 -0.00200 1.95333 A29 1.86870 0.00000 -0.00196 -0.00128 -0.00322 1.86548 A30 1.86270 0.00008 0.00033 0.00176 0.00209 1.86479 A31 1.94431 -0.00075 -0.00342 -0.00191 -0.00545 1.93886 A32 2.20944 0.00008 0.00048 0.00284 0.00321 2.21265 A33 2.12853 0.00070 0.00279 0.00035 0.00303 2.13156 A34 1.91706 0.00007 0.00146 0.00001 0.00147 1.91853 A35 1.90787 0.00020 0.00104 0.00230 0.00334 1.91121 A36 1.85838 -0.00002 0.00012 0.00083 0.00093 1.85931 A37 1.89583 0.00081 0.00128 0.00226 0.00354 1.89936 A38 1.84786 0.00117 0.00010 0.00747 0.00757 1.85543 D1 0.00234 -0.00000 -0.00065 0.00050 -0.00015 0.00219 D2 -3.14007 0.00001 -0.00036 0.00167 0.00131 -3.13876 D3 -3.12929 -0.00001 0.00137 -0.00365 -0.00226 -3.13155 D4 0.01148 0.00001 0.00167 -0.00247 -0.00080 0.01068 D5 0.00108 -0.00001 0.00032 0.00020 0.00053 0.00160 D6 -3.12613 0.00001 0.00249 -0.00400 -0.00150 -3.12763 D7 3.13267 -0.00000 -0.00172 0.00437 0.00265 3.13532 D8 0.00546 0.00002 0.00044 0.00017 0.00063 0.00609 D9 0.00274 -0.00001 -0.00023 0.00035 0.00012 0.00286 D10 3.13696 -0.00001 0.00031 -0.00042 -0.00010 3.13686 D11 -3.13246 -0.00000 -0.00084 0.00183 0.00100 -3.13146 D12 0.00176 0.00000 -0.00029 0.00106 0.00077 0.00253 D13 -0.00364 0.00002 0.00012 -0.00063 -0.00052 -0.00416 D14 3.12376 -0.00000 -0.00205 0.00352 0.00149 3.12525 D15 3.13153 0.00000 0.00073 -0.00211 -0.00139 3.13014 D16 -0.02426 -0.00001 -0.00144 0.00204 0.00062 -0.02364 D17 -0.00327 0.00001 0.00052 -0.00079 -0.00026 -0.00354 D18 -3.14062 0.00001 0.00019 0.00028 0.00047 -3.14015 D19 3.13914 -0.00001 0.00023 -0.00196 -0.00172 3.13741 D20 0.00179 -0.00001 -0.00010 -0.00089 -0.00099 0.00080 D21 0.00078 0.00000 -0.00008 0.00037 0.00028 0.00106 D22 3.13834 0.00000 0.00024 -0.00065 -0.00042 3.13792 D23 -3.13360 -0.00000 -0.00064 0.00112 0.00049 -3.13311 D24 0.00396 -0.00000 -0.00032 0.00011 -0.00021 0.00375 D25 1.50307 -0.00034 -0.01055 -0.01923 -0.02978 1.47328 D26 -1.62373 -0.00033 -0.00833 -0.02356 -0.03188 -1.65561 D27 -2.65976 -0.00019 -0.00875 -0.02166 -0.03041 -2.69017 D28 0.49663 -0.00017 -0.00652 -0.02600 -0.03251 0.46412 D29 -0.62321 -0.00019 -0.00869 -0.02228 -0.03099 -0.65420 D30 2.53318 -0.00017 -0.00647 -0.02661 -0.03308 2.50009 D31 2.85558 0.00005 0.00464 -0.03593 -0.03130 2.82429 D32 -1.24347 -0.00009 0.00503 -0.03749 -0.03247 -1.27595 D33 0.80018 0.00001 0.00605 -0.03330 -0.02726 0.77292 D34 0.71680 0.00010 0.00380 -0.03153 -0.02773 0.68906 D35 2.90092 -0.00005 0.00418 -0.03309 -0.02891 2.87202 D36 -1.33861 0.00005 0.00521 -0.02890 -0.02369 -1.36230 D37 -1.27720 0.00003 0.00266 -0.03131 -0.02864 -1.30584 D38 0.90693 -0.00012 0.00305 -0.03287 -0.02981 0.87712 D39 2.95058 -0.00002 0.00407 -0.02868 -0.02460 2.92599 D40 -0.00288 -0.00004 -0.00025 -0.00175 -0.00200 -0.00488 D41 -3.14030 -0.00004 -0.00058 -0.00071 -0.00129 -3.14158 D42 -3.09431 0.00047 -0.00062 0.02382 0.02324 -3.07107 D43 0.09265 -0.00029 0.00274 -0.00812 -0.00540 0.08726 D44 1.01802 0.00045 -0.00054 0.02194 0.02142 1.03945 D45 -2.07820 -0.00031 0.00282 -0.01000 -0.00721 -2.08541 D46 -1.01842 0.00047 0.00000 0.02190 0.02193 -0.99649 D47 2.16854 -0.00029 0.00336 -0.01003 -0.00671 2.16183 D48 3.06983 -0.00016 -0.00625 -0.01033 -0.01659 3.05324 D49 -1.18032 -0.00003 -0.00470 -0.00799 -0.01268 -1.19300 D50 -1.03831 -0.00010 -0.00599 -0.01142 -0.01741 -1.05572 D51 0.99472 0.00003 -0.00444 -0.00907 -0.01350 0.98122 D52 1.00174 -0.00017 -0.00789 -0.01320 -0.02110 0.98064 D53 3.03478 -0.00004 -0.00634 -0.01086 -0.01720 3.01758 D54 -3.10581 -0.00035 0.00166 -0.01507 -0.01331 -3.11912 D55 -0.00715 0.00035 -0.00134 0.01523 0.01379 0.00665 Item Value Threshold Converged? Maximum Force 0.008548 0.002500 NO RMS Force 0.000917 0.001667 YES Maximum Displacement 0.122170 0.010000 NO RMS Displacement 0.034623 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.397860 0.000000 3 C 1.394196 2.775965 0.000000 4 C 2.786995 1.392182 2.417027 0.000000 5 C 2.546108 2.531833 3.830538 3.823383 0.000000 6 C 1.399409 1.402609 2.435053 2.441992 1.513309 7 C 2.418685 2.410896 1.398320 1.397888 4.334099 8 C 3.359839 3.435123 4.598195 4.654707 1.541096 9 C 4.796365 4.614072 6.077579 5.933697 2.534314 10 N 3.330628 4.262164 4.530553 5.259295 2.479543 11 O 3.690071 3.643663 2.430258 2.367613 5.702919 12 O 5.723376 5.581406 6.934293 6.816002 3.733962 13 O 5.338080 5.017083 6.655510 6.399150 2.852607 14 H 1.086569 3.387479 2.145152 3.873490 2.754055 15 H 3.387969 1.088990 3.864879 2.142022 2.726712 16 H 2.157105 3.865841 1.089886 3.405556 4.702138 17 H 3.873133 2.166378 3.396189 1.086216 4.697575 18 H 3.400308 2.653952 4.558905 4.030922 1.094493 19 H 2.740353 3.367584 4.102441 4.551046 1.098039 20 H 3.569681 3.177527 4.588591 4.288774 2.164678 21 H 4.201145 4.993585 5.289725 5.943342 3.366461 22 H 3.688031 4.868831 4.969284 5.906266 2.746377 23 H 3.837470 4.326473 2.453655 3.176244 6.116901 24 H 6.569209 6.338630 7.815499 7.620346 4.413267 6 7 8 9 10 6 C 0.000000 7 C 2.820977 0.000000 8 C 2.553232 5.135888 0.000000 9 C 3.873684 6.564978 1.533438 0.000000 10 N 3.132706 5.371821 1.469490 2.488588 0.000000 11 O 4.190147 1.370011 6.462994 7.901452 6.634481 12 O 4.907587 7.415898 2.386293 1.358067 2.884707 13 O 4.327075 7.112912 2.458763 1.211958 3.462068 14 H 2.153406 3.397975 3.392070 4.748587 2.978078 15 H 2.156254 3.392159 3.527424 4.413978 4.644459 16 H 3.418838 2.159648 5.386077 6.875336 5.064545 17 H 3.430061 2.146776 5.479039 6.657039 6.197543 18 H 2.148772 4.813793 2.152737 2.601095 3.393809 19 H 2.162680 4.846217 2.153183 2.877302 2.633669 20 H 2.683112 4.890133 1.097657 2.129324 2.073421 21 H 4.000948 6.071644 2.053421 2.702877 1.018423 22 H 3.601682 5.949289 2.049735 2.665269 1.020246 23 H 4.620041 1.917710 6.845866 8.331014 6.821542 24 H 5.696173 8.283136 3.221948 1.882764 3.760196 11 12 13 14 15 11 O 0.000000 12 O 8.700928 0.000000 13 O 8.468481 2.250308 0.000000 14 H 4.570275 5.631021 5.289193 0.000000 15 H 4.507906 5.373749 4.689408 4.292785 0.000000 16 H 2.691744 7.676415 7.482275 2.469657 4.954750 17 H 2.573728 7.495109 7.082582 4.959588 2.483900 18 H 6.148219 3.885466 2.550885 3.746474 2.430492 19 H 6.199933 4.111595 2.970449 2.577725 3.668508 20 H 6.140675 2.596637 3.134814 3.845565 3.178264 21 H 7.274313 2.583218 3.812552 3.871122 5.300787 22 H 7.229401 3.155301 3.391596 3.090756 5.258935 23 H 0.970757 9.109958 8.931464 4.545590 5.277924 24 H 9.583085 0.977281 2.278772 6.454299 6.029842 16 17 18 19 20 16 H 0.000000 17 H 4.295420 0.000000 18 H 5.510828 4.729615 0.000000 19 H 4.813298 5.488738 1.749220 0.000000 20 H 5.437552 4.990940 2.597329 3.050766 0.000000 21 H 5.777391 6.820807 4.173415 3.601732 2.336120 22 H 5.410043 6.889830 3.628171 2.481825 2.926246 23 H 2.294955 3.521415 6.680645 6.492418 6.602903 24 H 8.571953 8.263623 4.399181 4.697021 3.489973 21 22 23 24 21 H 0.000000 22 H 1.633817 0.000000 23 H 7.455211 7.352806 0.000000 24 H 3.471078 3.866475 10.014969 0.000000 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.338186 0.960423 0.710576 2 6 0 1.285480 -1.307232 -0.067046 3 6 0 2.687852 1.047858 0.372139 4 6 0 2.631927 -1.237088 -0.413935 5 6 0 -0.859615 -0.318050 0.844143 6 6 0 0.609967 -0.215499 0.497854 7 6 0 3.339834 -0.051895 -0.194221 8 6 0 -1.788749 0.212645 -0.264934 9 6 0 -3.219151 -0.308340 -0.080653 10 7 0 -1.743353 1.680065 -0.328324 11 8 0 4.663603 -0.028645 -0.546393 12 8 0 -4.018604 0.085954 -1.105227 13 8 0 -3.636588 -0.970578 0.844565 14 1 0 0.842793 1.826339 1.141166 15 1 0 0.747221 -2.239015 -0.234249 16 1 0 3.235968 1.973091 0.549234 17 1 0 3.149612 -2.088140 -0.847038 18 1 0 -1.123735 -1.361067 1.044822 19 1 0 -1.081960 0.230722 1.768860 20 1 0 -1.436833 -0.158718 -1.236065 21 1 0 -2.295628 2.010588 -1.117584 22 1 0 -2.173055 2.070707 0.510519 23 1 0 5.027190 0.847579 -0.340466 24 1 0 -4.909780 -0.263324 -0.908027 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2996963 0.3285909 0.3125716 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 756.8313957986 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -630.001372697 A.U. after 12 cycles Convg = 0.8497D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001840503 RMS 0.000334622 Step number 6 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.73D-01 RLast= 1.33D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00277 0.00617 0.00781 0.01366 0.01537 Eigenvalues --- 0.01922 0.01950 0.01971 0.01982 0.01983 Eigenvalues --- 0.01990 0.02005 0.02274 0.03411 0.03618 Eigenvalues --- 0.04004 0.04257 0.04319 0.04529 0.05393 Eigenvalues --- 0.05664 0.06840 0.09578 0.12958 0.15818 Eigenvalues --- 0.15981 0.16000 0.16000 0.16001 0.16011 Eigenvalues --- 0.16022 0.16934 0.17725 0.19374 0.22003 Eigenvalues --- 0.22257 0.22597 0.23062 0.24234 0.25064 Eigenvalues --- 0.25074 0.26302 0.28047 0.34025 0.34297 Eigenvalues --- 0.34307 0.34331 0.35158 0.37036 0.40271 Eigenvalues --- 0.40318 0.43655 0.43668 0.43727 0.43776 Eigenvalues --- 0.43856 0.43988 0.44038 0.44242 0.44735 Eigenvalues --- 0.45938 0.53775 0.76713 0.78994 0.85219 Eigenvalues --- 0.991091000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 0.75275 0.64630 -0.19384 -0.48501 0.27020 DIIS coeff's: 0.00960 Cosine: 0.816 > 0.500 Length: 0.840 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.02156318 RMS(Int)= 0.00010892 Iteration 2 RMS(Cart)= 0.00019731 RMS(Int)= 0.00001927 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001927 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63465 0.00014 0.00043 0.00017 0.00060 2.63525 R2 2.64450 0.00015 0.00014 0.00011 0.00025 2.64475 R3 2.05332 -0.00046 0.00052 -0.00093 -0.00041 2.05291 R4 2.63084 0.00008 -0.00026 0.00031 0.00005 2.63089 R5 2.65055 -0.00002 0.00078 -0.00035 0.00043 2.65098 R6 2.05789 -0.00047 0.00086 -0.00111 -0.00025 2.05764 R7 2.64244 -0.00012 -0.00090 0.00032 -0.00058 2.64187 R8 2.05959 -0.00053 0.00099 -0.00133 -0.00034 2.05924 R9 2.64163 0.00001 0.00104 -0.00133 -0.00029 2.64133 R10 2.05265 -0.00045 0.00056 -0.00084 -0.00028 2.05237 R11 2.85974 -0.00029 -0.00029 0.00005 -0.00024 2.85950 R12 2.91225 -0.00054 0.00088 -0.00054 0.00034 2.91260 R13 2.06829 -0.00006 -0.00025 0.00003 -0.00022 2.06808 R14 2.07499 -0.00002 0.00037 -0.00042 -0.00005 2.07495 R15 2.58895 -0.00032 0.00472 -0.00052 0.00420 2.59314 R16 2.89778 -0.00038 0.00344 -0.00147 0.00196 2.89974 R17 2.77693 -0.00002 -0.00175 0.00008 -0.00166 2.77527 R18 2.07427 -0.00012 -0.00077 0.00031 -0.00046 2.07381 R19 2.56637 0.00184 0.00526 0.00317 0.00843 2.57480 R20 2.29027 -0.00055 -0.00279 0.00132 -0.00148 2.28879 R21 1.92454 -0.00008 0.00032 -0.00050 -0.00018 1.92436 R22 1.92799 -0.00010 0.00023 -0.00055 -0.00032 1.92767 R23 1.83447 -0.00104 0.00211 -0.00170 0.00041 1.83488 R24 1.84679 -0.00140 0.00270 -0.00217 0.00052 1.84732 A1 2.11713 -0.00008 -0.00002 -0.00049 -0.00051 2.11662 A2 2.08011 0.00010 0.00050 0.00031 0.00081 2.08093 A3 2.08592 -0.00002 -0.00050 0.00019 -0.00032 2.08560 A4 2.12578 -0.00013 -0.00057 0.00018 -0.00039 2.12538 A5 2.07475 0.00009 0.00074 0.00001 0.00075 2.07550 A6 2.08264 0.00004 -0.00017 -0.00019 -0.00036 2.08228 A7 2.09482 -0.00011 -0.00026 -0.00040 -0.00066 2.09415 A8 2.09514 0.00004 -0.00006 -0.00007 -0.00013 2.09501 A9 2.09323 0.00007 0.00032 0.00048 0.00079 2.09402 A10 2.08671 -0.00003 0.00002 -0.00066 -0.00064 2.08607 A11 2.11860 -0.00003 0.00094 -0.00030 0.00065 2.11925 A12 2.07785 0.00006 -0.00096 0.00095 -0.00001 2.07784 A13 1.97955 -0.00067 -0.00148 0.00026 -0.00124 1.97831 A14 1.91865 0.00040 0.00081 0.00022 0.00104 1.91968 A15 1.93423 0.00003 -0.00194 0.00102 -0.00095 1.93328 A16 1.89086 0.00021 0.00268 -0.00091 0.00178 1.89265 A17 1.88797 0.00011 -0.00043 -0.00121 -0.00166 1.88632 A18 1.84730 -0.00004 0.00057 0.00059 0.00121 1.84851 A19 2.05404 0.00015 0.00037 0.00037 0.00075 2.05479 A20 2.12645 -0.00021 0.00013 -0.00048 -0.00034 2.12611 A21 2.10262 0.00006 -0.00057 0.00013 -0.00043 2.10219 A22 2.08789 0.00020 0.00045 0.00100 0.00146 2.08935 A23 2.14277 -0.00009 -0.00124 0.00103 -0.00021 2.14256 A24 2.05252 -0.00010 0.00079 -0.00204 -0.00125 2.05127 A25 1.93790 0.00031 0.00119 -0.00061 0.00059 1.93849 A26 1.93510 -0.00069 -0.00164 0.00082 -0.00085 1.93425 A27 1.90383 0.00011 0.00195 -0.00150 0.00049 1.90432 A28 1.95333 0.00039 0.00074 0.00045 0.00117 1.95450 A29 1.86548 -0.00019 -0.00280 0.00106 -0.00170 1.86378 A30 1.86479 0.00007 0.00049 -0.00027 0.00024 1.86503 A31 1.93886 -0.00059 -0.00116 -0.00333 -0.00445 1.93441 A32 2.21265 0.00051 0.00166 0.00089 0.00258 2.21523 A33 2.13156 0.00007 -0.00094 0.00238 0.00147 2.13303 A34 1.91853 -0.00001 0.00163 -0.00077 0.00085 1.91937 A35 1.91121 0.00003 0.00069 0.00115 0.00183 1.91304 A36 1.85931 0.00007 0.00008 0.00104 0.00110 1.86041 A37 1.89936 -0.00040 0.00098 -0.00176 -0.00078 1.89858 A38 1.85543 -0.00060 -0.00089 0.00079 -0.00009 1.85534 D1 0.00219 -0.00001 -0.00086 0.00079 -0.00007 0.00212 D2 -3.13876 -0.00002 -0.00070 0.00063 -0.00009 -3.13884 D3 -3.13155 0.00007 0.00276 -0.00140 0.00139 -3.13016 D4 0.01068 0.00005 0.00292 -0.00156 0.00138 0.01206 D5 0.00160 -0.00002 0.00040 -0.00121 -0.00081 0.00080 D6 -3.12763 0.00006 0.00392 -0.00240 0.00155 -3.12608 D7 3.13532 -0.00010 -0.00326 0.00098 -0.00227 3.13305 D8 0.00609 -0.00002 0.00026 -0.00021 0.00008 0.00617 D9 0.00286 -0.00003 -0.00027 -0.00065 -0.00092 0.00195 D10 3.13686 -0.00001 0.00047 -0.00084 -0.00035 3.13650 D11 -3.13146 -0.00004 -0.00127 0.00047 -0.00080 -3.13226 D12 0.00253 -0.00002 -0.00053 0.00028 -0.00024 0.00229 D13 -0.00416 0.00004 0.00016 0.00115 0.00131 -0.00285 D14 3.12525 -0.00004 -0.00338 0.00231 -0.00101 3.12424 D15 3.13014 0.00005 0.00118 0.00003 0.00120 3.13133 D16 -0.02364 -0.00003 -0.00235 0.00120 -0.00112 -0.02476 D17 -0.00354 0.00002 0.00073 -0.00025 0.00049 -0.00305 D18 -3.14015 -0.00000 0.00013 -0.00003 0.00008 -3.14007 D19 3.13741 0.00004 0.00058 -0.00009 0.00050 3.13792 D20 0.00080 0.00001 -0.00002 0.00012 0.00009 0.00090 D21 0.00106 -0.00000 -0.00017 0.00018 -0.00000 0.00105 D22 3.13792 0.00002 0.00043 -0.00002 0.00039 3.13831 D23 -3.13311 -0.00002 -0.00094 0.00037 -0.00056 -3.13367 D24 0.00375 0.00000 -0.00034 0.00017 -0.00017 0.00358 D25 1.47328 -0.00042 -0.00962 -0.02303 -0.03265 1.44063 D26 -1.65561 -0.00033 -0.00600 -0.02425 -0.03024 -1.68585 D27 -2.69017 -0.00032 -0.00658 -0.02387 -0.03045 -2.72062 D28 0.46412 -0.00024 -0.00296 -0.02509 -0.02804 0.43608 D29 -0.65420 -0.00011 -0.00648 -0.02241 -0.02891 -0.68310 D30 2.50009 -0.00003 -0.00287 -0.02363 -0.02650 2.47360 D31 2.82429 0.00019 0.00966 0.00078 0.01042 2.83471 D32 -1.27595 0.00043 0.01025 0.00151 0.01176 -1.26418 D33 0.77292 0.00017 0.01112 0.00075 0.01186 0.78478 D34 0.68906 -0.00002 0.00766 0.00098 0.00864 0.69770 D35 2.87202 0.00021 0.00825 0.00172 0.00997 2.88199 D36 -1.36230 -0.00004 0.00912 0.00096 0.01007 -1.35223 D37 -1.30584 -0.00014 0.00577 0.00138 0.00716 -1.29867 D38 0.87712 0.00010 0.00636 0.00212 0.00850 0.88562 D39 2.92599 -0.00016 0.00723 0.00136 0.00860 2.93458 D40 -0.00488 -0.00001 0.00001 -0.00088 -0.00088 -0.00576 D41 -3.14158 -0.00003 -0.00061 -0.00068 -0.00129 3.14031 D42 -3.07107 -0.00052 -0.00697 0.00202 -0.00491 -3.07597 D43 0.08726 0.00017 0.00651 0.00614 0.01266 0.09991 D44 1.03945 -0.00014 -0.00620 0.00107 -0.00512 1.03433 D45 -2.08541 0.00054 0.00729 0.00519 0.01244 -2.07297 D46 -0.99649 -0.00032 -0.00554 0.00051 -0.00502 -1.00151 D47 2.16183 0.00036 0.00795 0.00463 0.01254 2.17438 D48 3.05324 -0.00020 -0.00670 -0.00382 -0.01052 3.04273 D49 -1.19300 -0.00011 -0.00530 -0.00233 -0.00762 -1.20062 D50 -1.05572 -0.00001 -0.00584 -0.00366 -0.00951 -1.06523 D51 0.98122 0.00008 -0.00444 -0.00218 -0.00661 0.97461 D52 0.98064 0.00001 -0.00846 -0.00230 -0.01078 0.96986 D53 3.01758 0.00010 -0.00706 -0.00082 -0.00788 3.00970 D54 -3.11912 0.00034 0.00652 0.00214 0.00875 -3.11037 D55 0.00665 -0.00030 -0.00598 -0.00177 -0.00783 -0.00118 Item Value Threshold Converged? Maximum Force 0.001841 0.002500 YES RMS Force 0.000335 0.001667 YES Maximum Displacement 0.070204 0.010000 NO RMS Displacement 0.021556 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.398709 0.000000 3 C 1.394514 2.776671 0.000000 4 C 2.787740 1.392206 2.417655 0.000000 5 C 2.545869 2.531607 3.830429 3.823076 0.000000 6 C 1.399541 1.402837 2.435097 2.441946 1.513183 7 C 2.418234 2.410336 1.398016 1.397734 4.332778 8 C 3.342193 3.448866 4.584476 4.664180 1.541279 9 C 4.783547 4.631149 6.068091 5.947721 2.535834 10 N 3.297058 4.267603 4.500342 5.259125 2.478257 11 O 3.691849 3.644759 2.431797 2.368476 5.703788 12 O 5.702437 5.605537 6.916662 6.835719 3.737143 13 O 5.334545 5.037150 6.655471 6.417749 2.857498 14 H 1.086353 3.387856 2.145760 3.874016 2.753305 15 H 3.388400 1.088855 3.865461 2.142399 2.725946 16 H 2.157163 3.866368 1.089705 3.406044 4.701929 17 H 3.873719 2.166661 3.396364 1.086065 4.697608 18 H 3.405288 2.648779 4.562984 4.027616 1.094379 19 H 2.746998 3.360963 4.106997 4.545872 1.098014 20 H 3.553451 3.202375 4.577067 4.308742 2.165019 21 H 4.160252 5.000096 5.249495 5.942266 3.365353 22 H 3.662661 4.873349 4.945089 5.905526 2.749797 23 H 3.838866 4.327439 2.454761 3.176973 6.117566 24 H 6.551758 6.366289 7.801539 7.644358 4.418455 6 7 8 9 10 6 C 0.000000 7 C 2.819800 0.000000 8 C 2.552243 5.132660 0.000000 9 C 3.875976 6.566184 1.534478 0.000000 10 N 3.123333 5.355738 1.468610 2.489723 0.000000 11 O 4.191169 1.372232 6.462134 7.905223 6.620186 12 O 4.909987 7.415634 2.387103 1.362526 2.881405 13 O 4.334762 7.121474 2.460604 1.211176 3.459494 14 H 2.153152 3.397725 3.361358 4.722510 2.924555 15 H 2.156127 3.391894 3.552224 4.443232 4.661913 16 H 3.418748 2.159710 5.366039 6.858859 5.024852 17 H 3.430210 2.146507 5.494587 6.678310 6.204183 18 H 2.149326 4.813361 2.154139 2.607432 3.394507 19 H 2.161869 4.844578 2.152087 2.873814 2.634405 20 H 2.686647 4.893143 1.097414 2.128766 2.072663 21 H 3.989508 6.049398 2.053151 2.708849 1.018325 22 H 3.596120 5.935583 2.050097 2.665085 1.020077 23 H 4.620808 1.919309 6.838660 8.328008 6.798786 24 H 5.701604 8.286984 3.223519 1.886768 3.755673 11 12 13 14 15 11 O 0.000000 12 O 8.703003 0.000000 13 O 8.480015 2.254520 0.000000 14 H 4.572360 5.590574 5.274529 0.000000 15 H 4.509159 5.416723 4.718830 4.292570 0.000000 16 H 2.693260 7.646959 7.476702 2.470433 4.955155 17 H 2.573300 7.526428 7.107428 4.959957 2.485099 18 H 6.149718 3.895118 2.567020 3.753562 2.419449 19 H 6.200434 4.109964 2.964747 2.591112 3.657462 20 H 6.146193 2.596165 3.138097 3.814328 3.218549 21 H 7.252805 2.583120 3.815098 3.808427 5.323936 22 H 7.216875 3.148059 3.385993 3.048282 5.272714 23 H 0.970976 9.100843 8.937669 4.547506 5.279026 24 H 9.589579 0.977558 2.284231 6.417078 6.076667 16 17 18 19 20 16 H 0.000000 17 H 4.295390 0.000000 18 H 5.516365 4.724918 0.000000 19 H 4.820497 5.481714 1.749905 0.000000 20 H 5.417914 5.019487 2.594989 3.050670 0.000000 21 H 5.723542 6.829054 4.175134 3.603518 2.332221 22 H 5.377331 6.894076 3.635143 2.487404 2.925884 23 H 2.296273 3.521083 6.683741 6.495231 6.599890 24 H 8.545816 8.300045 4.413498 4.695228 3.491342 21 22 23 24 21 H 0.000000 22 H 1.634272 0.000000 23 H 7.421912 7.333290 0.000000 24 H 3.470085 3.856614 10.009951 0.000000 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.324734 0.947879 0.709360 2 6 0 1.298356 -1.318850 -0.074889 3 6 0 2.674512 1.050593 0.374370 4 6 0 2.644988 -1.233437 -0.417708 5 6 0 -0.859380 -0.354416 0.832347 6 6 0 0.610211 -0.235701 0.491855 7 6 0 3.338730 -0.041070 -0.192670 8 6 0 -1.787309 0.210435 -0.261011 9 6 0 -3.221200 -0.308436 -0.089686 10 7 0 -1.732832 1.677836 -0.285147 11 8 0 4.665163 -0.003367 -0.542207 12 8 0 -4.018642 0.126936 -1.105075 13 8 0 -3.646915 -0.982771 0.821899 14 1 0 0.818034 1.807224 1.139411 15 1 0 0.769763 -2.255222 -0.246360 16 1 0 3.212010 1.981166 0.554892 17 1 0 3.173372 -2.077140 -0.851890 18 1 0 -1.120933 -1.403735 1.000222 19 1 0 -1.084479 0.166069 1.772592 20 1 0 -1.439581 -0.137134 -1.242132 21 1 0 -2.275811 2.033193 -1.069928 22 1 0 -2.164872 2.050405 0.560483 23 1 0 5.018420 0.876768 -0.333961 24 1 0 -4.914793 -0.214825 -0.916047 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3047145 0.3287420 0.3122560 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 756.7967304055 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -630.001431302 A.U. after 12 cycles Convg = 0.6461D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001837174 RMS 0.000323299 Step number 7 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.92D-01 RLast= 8.63D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00259 0.00478 0.00733 0.01363 0.01546 Eigenvalues --- 0.01922 0.01950 0.01971 0.01980 0.01983 Eigenvalues --- 0.01990 0.02005 0.02273 0.03616 0.03998 Eigenvalues --- 0.04039 0.04276 0.04350 0.04884 0.05522 Eigenvalues --- 0.05702 0.06902 0.09562 0.12954 0.15917 Eigenvalues --- 0.15988 0.16000 0.16000 0.16002 0.16012 Eigenvalues --- 0.16038 0.16790 0.17796 0.19517 0.22003 Eigenvalues --- 0.22473 0.22948 0.24106 0.24436 0.25061 Eigenvalues --- 0.25227 0.26516 0.27864 0.34015 0.34300 Eigenvalues --- 0.34313 0.34374 0.35456 0.38148 0.40270 Eigenvalues --- 0.40332 0.43661 0.43675 0.43771 0.43796 Eigenvalues --- 0.43858 0.44000 0.44040 0.44213 0.44774 Eigenvalues --- 0.45416 0.63484 0.76724 0.78440 0.84158 Eigenvalues --- 1.001841000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.39240 -0.25605 -0.24123 0.09719 0.04563 DIIS coeff's: -0.05737 0.01943 Cosine: 0.978 > 0.500 Length: 1.273 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.02351288 RMS(Int)= 0.00014510 Iteration 2 RMS(Cart)= 0.00022425 RMS(Int)= 0.00000421 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000421 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63525 -0.00008 0.00037 -0.00019 0.00018 2.63543 R2 2.64475 0.00018 0.00026 0.00037 0.00063 2.64538 R3 2.05291 -0.00046 -0.00093 -0.00032 -0.00126 2.05165 R4 2.63089 0.00009 0.00009 0.00023 0.00032 2.63121 R5 2.65098 -0.00018 0.00035 -0.00047 -0.00012 2.65086 R6 2.05764 -0.00041 -0.00090 -0.00006 -0.00096 2.05668 R7 2.64187 -0.00004 -0.00044 0.00020 -0.00024 2.64162 R8 2.05924 -0.00044 -0.00098 -0.00003 -0.00101 2.05824 R9 2.64133 -0.00005 -0.00025 0.00009 -0.00016 2.64117 R10 2.05237 -0.00036 -0.00091 0.00007 -0.00084 2.05152 R11 2.85950 -0.00005 -0.00034 0.00035 0.00001 2.85952 R12 2.91260 -0.00048 0.00007 -0.00072 -0.00065 2.91195 R13 2.06808 -0.00000 -0.00010 -0.00003 -0.00013 2.06795 R14 2.07495 0.00006 -0.00010 0.00039 0.00029 2.07523 R15 2.59314 -0.00184 0.00085 -0.00064 0.00020 2.59335 R16 2.89974 -0.00085 0.00065 -0.00193 -0.00128 2.89847 R17 2.77527 0.00010 -0.00124 0.00074 -0.00050 2.77477 R18 2.07381 0.00003 -0.00023 0.00007 -0.00016 2.07365 R19 2.57480 -0.00104 0.00274 0.00106 0.00380 2.57860 R20 2.28879 -0.00033 -0.00127 0.00021 -0.00106 2.28773 R21 1.92436 -0.00007 -0.00011 -0.00008 -0.00020 1.92416 R22 1.92767 -0.00001 -0.00017 0.00006 -0.00011 1.92755 R23 1.83488 -0.00124 -0.00125 0.00004 -0.00121 1.83367 R24 1.84732 -0.00170 -0.00120 -0.00051 -0.00171 1.84561 A1 2.11662 -0.00001 -0.00030 0.00002 -0.00028 2.11634 A2 2.08093 -0.00000 0.00042 -0.00009 0.00032 2.08125 A3 2.08560 0.00001 -0.00012 0.00006 -0.00007 2.08553 A4 2.12538 -0.00001 -0.00023 0.00013 -0.00011 2.12528 A5 2.07550 -0.00002 0.00038 -0.00018 0.00020 2.07570 A6 2.08228 0.00004 -0.00015 0.00006 -0.00009 2.08219 A7 2.09415 0.00000 -0.00045 0.00031 -0.00015 2.09401 A8 2.09501 0.00003 0.00002 -0.00007 -0.00005 2.09496 A9 2.09402 -0.00003 0.00044 -0.00024 0.00020 2.09422 A10 2.08607 0.00001 -0.00046 0.00022 -0.00023 2.08584 A11 2.11925 -0.00008 0.00041 -0.00047 -0.00005 2.11920 A12 2.07784 0.00006 0.00004 0.00025 0.00029 2.07813 A13 1.97831 -0.00014 -0.00063 0.00074 0.00011 1.97843 A14 1.91968 0.00014 0.00055 -0.00077 -0.00022 1.91946 A15 1.93328 0.00003 -0.00032 0.00134 0.00103 1.93430 A16 1.89265 -0.00004 0.00075 -0.00143 -0.00069 1.89196 A17 1.88632 0.00005 -0.00095 0.00079 -0.00015 1.88616 A18 1.84851 -0.00003 0.00068 -0.00080 -0.00013 1.84838 A19 2.05479 -0.00001 0.00041 -0.00018 0.00023 2.05502 A20 2.12611 0.00000 -0.00021 0.00041 0.00020 2.12631 A21 2.10219 0.00000 -0.00021 -0.00022 -0.00043 2.10176 A22 2.08935 0.00001 0.00103 -0.00050 0.00053 2.08988 A23 2.14256 -0.00010 -0.00015 -0.00045 -0.00061 2.14196 A24 2.05127 0.00009 -0.00087 0.00095 0.00007 2.05134 A25 1.93849 0.00002 -0.00005 -0.00064 -0.00070 1.93779 A26 1.93425 -0.00013 -0.00043 0.00001 -0.00042 1.93383 A27 1.90432 -0.00002 0.00011 0.00011 0.00023 1.90454 A28 1.95450 0.00002 0.00031 -0.00095 -0.00064 1.95387 A29 1.86378 0.00009 -0.00019 0.00080 0.00060 1.86439 A30 1.86503 0.00003 0.00027 0.00078 0.00106 1.86609 A31 1.93441 0.00021 -0.00175 0.00070 -0.00105 1.93335 A32 2.21523 0.00023 0.00209 -0.00064 0.00145 2.21668 A33 2.13303 -0.00043 -0.00030 -0.00008 -0.00039 2.13264 A34 1.91937 -0.00004 0.00017 0.00021 0.00038 1.91976 A35 1.91304 -0.00011 0.00082 -0.00048 0.00034 1.91337 A36 1.86041 0.00006 0.00046 0.00005 0.00051 1.86092 A37 1.89858 -0.00045 -0.00165 0.00021 -0.00145 1.89714 A38 1.85534 -0.00073 -0.00087 -0.00204 -0.00292 1.85242 D1 0.00212 -0.00001 0.00021 -0.00091 -0.00070 0.00142 D2 -3.13884 -0.00002 0.00024 -0.00121 -0.00097 -3.13981 D3 -3.13016 0.00004 0.00041 0.00181 0.00223 -3.12793 D4 0.01206 0.00003 0.00045 0.00152 0.00196 0.01402 D5 0.00080 0.00000 -0.00059 0.00132 0.00073 0.00153 D6 -3.12608 0.00002 0.00009 0.00056 0.00065 -3.12544 D7 3.13305 -0.00005 -0.00079 -0.00141 -0.00220 3.13085 D8 0.00617 -0.00004 -0.00011 -0.00218 -0.00229 0.00389 D9 0.00195 -0.00000 -0.00043 0.00034 -0.00009 0.00185 D10 3.13650 0.00001 -0.00037 0.00107 0.00070 3.13720 D11 -3.13226 -0.00003 0.00000 -0.00145 -0.00144 -3.13370 D12 0.00229 -0.00001 0.00007 -0.00071 -0.00065 0.00164 D13 -0.00285 0.00000 0.00070 -0.00104 -0.00034 -0.00318 D14 3.12424 -0.00001 0.00004 -0.00028 -0.00024 3.12400 D15 3.13133 0.00002 0.00027 0.00075 0.00102 3.13235 D16 -0.02476 0.00001 -0.00040 0.00151 0.00111 -0.02365 D17 -0.00305 0.00001 0.00008 0.00017 0.00025 -0.00280 D18 -3.14007 -0.00000 -0.00003 0.00010 0.00007 -3.14000 D19 3.13792 0.00002 0.00005 0.00047 0.00051 3.13843 D20 0.00090 0.00001 -0.00006 0.00040 0.00034 0.00124 D21 0.00105 0.00000 0.00002 0.00011 0.00014 0.00119 D22 3.13831 0.00001 0.00013 0.00017 0.00030 3.13861 D23 -3.13367 -0.00001 -0.00003 -0.00060 -0.00063 -3.13430 D24 0.00358 -0.00000 0.00007 -0.00054 -0.00047 0.00312 D25 1.44063 -0.00018 -0.01560 -0.02028 -0.03589 1.40474 D26 -1.68585 -0.00017 -0.01491 -0.02107 -0.03598 -1.72184 D27 -2.72062 -0.00023 -0.01467 -0.02219 -0.03686 -2.75748 D28 0.43608 -0.00022 -0.01398 -0.02297 -0.03695 0.39913 D29 -0.68310 -0.00017 -0.01370 -0.02284 -0.03653 -0.71964 D30 2.47360 -0.00015 -0.01301 -0.02362 -0.03663 2.43697 D31 2.83471 0.00010 0.00201 -0.00475 -0.00273 2.83198 D32 -1.26418 0.00004 0.00206 -0.00644 -0.00439 -1.26857 D33 0.78478 -0.00001 0.00221 -0.00541 -0.00320 0.78158 D34 0.69770 0.00005 0.00119 -0.00322 -0.00203 0.69567 D35 2.88199 -0.00001 0.00123 -0.00492 -0.00368 2.87831 D36 -1.35223 -0.00006 0.00139 -0.00389 -0.00249 -1.35473 D37 -1.29867 0.00008 0.00050 -0.00195 -0.00145 -1.30013 D38 0.88562 0.00002 0.00054 -0.00365 -0.00311 0.88251 D39 2.93458 -0.00003 0.00070 -0.00262 -0.00192 2.93266 D40 -0.00576 -0.00001 -0.00050 -0.00049 -0.00099 -0.00675 D41 3.14031 -0.00002 -0.00061 -0.00055 -0.00116 3.13915 D42 -3.07597 0.00006 0.00297 0.00287 0.00583 -3.07014 D43 0.09991 -0.00009 0.00186 0.00365 0.00551 0.10542 D44 1.03433 0.00020 0.00335 0.00404 0.00738 1.04171 D45 -2.07297 0.00005 0.00223 0.00483 0.00706 -2.06591 D46 -1.00151 0.00010 0.00296 0.00313 0.00608 -0.99543 D47 2.17438 -0.00005 0.00184 0.00391 0.00576 2.18014 D48 3.04273 0.00000 -0.00522 0.00018 -0.00504 3.03769 D49 -1.20062 -0.00001 -0.00407 0.00008 -0.00399 -1.20461 D50 -1.06523 -0.00006 -0.00538 -0.00135 -0.00674 -1.07196 D51 0.97461 -0.00008 -0.00424 -0.00145 -0.00569 0.96892 D52 0.96986 0.00008 -0.00529 -0.00043 -0.00571 0.96415 D53 3.00970 0.00006 -0.00414 -0.00053 -0.00467 3.00503 D54 -3.11037 -0.00008 -0.00030 0.00038 0.00006 -3.11031 D55 -0.00118 0.00008 0.00075 -0.00037 0.00040 -0.00078 Item Value Threshold Converged? Maximum Force 0.001837 0.002500 YES RMS Force 0.000323 0.001667 YES Maximum Displacement 0.083611 0.010000 NO RMS Displacement 0.023515 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.399107 0.000000 3 C 1.394607 2.776970 0.000000 4 C 2.788082 1.392378 2.417844 0.000000 5 C 2.546305 2.531243 3.830743 3.822936 0.000000 6 C 1.399874 1.402772 2.435276 2.441966 1.513191 7 C 2.418100 2.410247 1.397887 1.397648 4.332462 8 C 3.324558 3.466013 4.571649 4.677297 1.540937 9 C 4.770539 4.641440 6.057350 5.955584 2.534387 10 N 3.275872 4.288932 4.486841 5.278574 2.477400 11 O 3.691619 3.644891 2.431375 2.368548 5.703588 12 O 5.683355 5.622202 6.900086 6.849032 3.737057 13 O 5.331070 5.040081 6.652478 6.420008 2.857301 14 H 1.085687 3.387515 2.145495 3.873679 2.753548 15 H 3.388278 1.088350 3.865264 2.142261 2.725080 16 H 2.156773 3.866135 1.089172 3.405710 4.701939 17 H 3.873617 2.166411 3.396142 1.085619 4.696991 18 H 3.410698 2.640969 4.566717 4.022127 1.094311 19 H 2.758926 3.352811 4.115692 4.540369 1.098166 20 H 3.526048 3.230191 4.555022 4.329268 2.164823 21 H 4.130774 5.024374 5.226591 5.963652 3.364453 22 H 3.656316 4.889710 4.943925 5.922237 2.751018 23 H 3.836839 4.326058 2.452617 3.175772 6.115710 24 H 6.533830 6.377789 7.785406 7.653282 4.415987 6 7 8 9 10 6 C 0.000000 7 C 2.819484 0.000000 8 C 2.552058 5.132583 0.000000 9 C 3.874342 6.564210 1.533802 0.000000 10 N 3.125134 5.360187 1.468345 2.488403 0.000000 11 O 4.190973 1.372340 6.462621 7.903673 6.625679 12 O 4.908814 7.413352 2.387279 1.364539 2.883721 13 O 4.334453 7.120604 2.460371 1.210617 3.456011 14 H 2.152859 3.397102 3.328555 4.699337 2.876229 15 H 2.155599 3.391443 3.581179 4.463493 4.693287 16 H 3.418482 2.159274 5.345879 6.842368 5.000352 17 H 3.429795 2.146244 5.513654 6.691180 6.230750 18 H 2.149122 4.812281 2.153277 2.604453 3.392968 19 H 2.162728 4.845555 2.151786 2.873054 2.632080 20 H 2.685443 4.891280 1.097330 2.128573 2.073163 21 H 3.988900 6.049943 2.053101 2.710732 1.018221 22 H 3.601486 5.944562 2.050049 2.661570 1.020017 23 H 4.618925 1.917980 6.830612 8.319477 6.793548 24 H 5.698301 8.282683 3.221575 1.885882 3.755352 11 12 13 14 15 11 O 0.000000 12 O 8.701117 0.000000 13 O 8.479325 2.255592 0.000000 14 H 4.571653 5.555776 5.268068 0.000000 15 H 4.509069 5.448376 4.724795 4.291740 0.000000 16 H 2.692501 7.620683 7.471764 2.470199 4.954428 17 H 2.573474 7.548263 7.110937 4.959178 2.484933 18 H 6.148606 3.892665 2.566343 3.762346 2.405083 19 H 6.201325 4.112224 2.964000 2.612991 3.643044 20 H 6.145079 2.593516 3.139562 3.767868 3.268317 21 H 7.254400 2.588361 3.814996 3.748842 5.363463 22 H 7.226871 3.149048 3.379140 3.024572 5.293457 23 H 0.970334 9.088413 8.933677 4.545175 5.277450 24 H 9.585642 0.976653 2.282551 6.386286 6.101064 16 17 18 19 20 16 H 0.000000 17 H 4.294712 0.000000 18 H 5.521714 4.716716 0.000000 19 H 4.832760 5.472693 1.749890 0.000000 20 H 5.384813 5.050845 2.595249 3.050373 0.000000 21 H 5.685334 6.861082 4.174075 3.602331 2.331126 22 H 5.369624 6.914639 3.634158 2.487724 2.926085 23 H 2.294190 3.520309 6.683162 6.498006 6.586004 24 H 8.521369 8.316437 4.408501 4.694927 3.487914 21 22 23 24 21 H 0.000000 22 H 1.634453 0.000000 23 H 7.409093 7.336523 0.000000 24 H 3.473743 3.854161 9.996712 0.000000 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.314532 0.944836 0.695881 2 6 0 1.308707 -1.328765 -0.069900 3 6 0 2.664298 1.055860 0.363111 4 6 0 2.655685 -1.235073 -0.409881 5 6 0 -0.859299 -0.375001 0.823003 6 6 0 0.610266 -0.246618 0.485894 7 6 0 3.338611 -0.035078 -0.192985 8 6 0 -1.787340 0.218375 -0.254555 9 6 0 -3.219208 -0.308901 -0.098722 10 7 0 -1.737667 1.685749 -0.234962 11 8 0 4.665669 0.011190 -0.539531 12 8 0 -4.015782 0.148222 -1.107917 13 8 0 -3.646084 -1.005243 0.794854 14 1 0 0.799226 1.803515 1.115221 15 1 0 0.788057 -2.269964 -0.235956 16 1 0 3.193297 1.991997 0.536613 17 1 0 3.191760 -2.077462 -0.835996 18 1 0 -1.120408 -1.428618 0.961677 19 1 0 -1.085642 0.119236 1.777187 20 1 0 -1.437788 -0.099798 -1.244864 21 1 0 -2.276513 2.062750 -1.012323 22 1 0 -2.175550 2.032041 0.618720 23 1 0 5.009047 0.896145 -0.338295 24 1 0 -4.909758 -0.201257 -0.927579 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3022987 0.3292275 0.3119265 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 756.8663396518 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -630.001472414 A.U. after 11 cycles Convg = 0.6878D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002125893 RMS 0.000295889 Step number 8 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.26D+00 RLast= 9.25D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00154 0.00305 0.00725 0.01361 0.01554 Eigenvalues --- 0.01923 0.01952 0.01970 0.01982 0.01986 Eigenvalues --- 0.01991 0.02006 0.02273 0.03618 0.04001 Eigenvalues --- 0.04063 0.04304 0.04395 0.04934 0.05531 Eigenvalues --- 0.05668 0.06869 0.09583 0.12953 0.15953 Eigenvalues --- 0.15978 0.15995 0.16000 0.16001 0.16008 Eigenvalues --- 0.16035 0.16774 0.18129 0.19579 0.22005 Eigenvalues --- 0.22518 0.22986 0.24243 0.24727 0.25063 Eigenvalues --- 0.25507 0.26526 0.29258 0.34005 0.34309 Eigenvalues --- 0.34314 0.34371 0.35915 0.36756 0.40291 Eigenvalues --- 0.40339 0.43588 0.43662 0.43692 0.43782 Eigenvalues --- 0.43862 0.44015 0.44053 0.44153 0.44732 Eigenvalues --- 0.45896 0.66030 0.76704 0.81788 0.90671 Eigenvalues --- 0.994001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 2.54353 -1.52837 -0.06427 0.01510 0.01019 DIIS coeff's: 0.02693 -0.00175 -0.00136 Cosine: 0.996 > 0.500 Length: 1.091 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.05385089 RMS(Int)= 0.00075088 Iteration 2 RMS(Cart)= 0.00119079 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000132 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63543 -0.00016 0.00029 -0.00043 -0.00014 2.63529 R2 2.64538 0.00012 0.00108 0.00034 0.00142 2.64680 R3 2.05165 -0.00013 -0.00257 0.00047 -0.00210 2.04955 R4 2.63121 0.00003 0.00070 -0.00006 0.00064 2.63185 R5 2.65086 -0.00014 -0.00023 -0.00018 -0.00041 2.65045 R6 2.05668 -0.00010 -0.00218 0.00064 -0.00154 2.05514 R7 2.64162 0.00013 -0.00004 0.00048 0.00045 2.64207 R8 2.05824 -0.00007 -0.00229 0.00084 -0.00145 2.05679 R9 2.64117 -0.00009 -0.00014 -0.00041 -0.00055 2.64062 R10 2.05152 -0.00006 -0.00194 0.00071 -0.00123 2.05029 R11 2.85952 0.00006 -0.00027 0.00070 0.00043 2.85994 R12 2.91195 -0.00011 -0.00107 0.00108 0.00002 2.91196 R13 2.06795 0.00001 -0.00016 0.00001 -0.00015 2.06780 R14 2.07523 0.00002 0.00038 0.00001 0.00040 2.07563 R15 2.59335 -0.00178 -0.00174 -0.00066 -0.00240 2.59094 R16 2.89847 -0.00058 -0.00354 -0.00001 -0.00355 2.89491 R17 2.77477 0.00036 -0.00023 0.00132 0.00109 2.77586 R18 2.07365 0.00001 -0.00017 -0.00021 -0.00038 2.07327 R19 2.57860 -0.00213 0.00332 -0.00024 0.00307 2.58168 R20 2.28773 0.00025 -0.00083 0.00009 -0.00073 2.28700 R21 1.92416 0.00002 -0.00028 0.00021 -0.00007 1.92409 R22 1.92755 0.00003 -0.00016 0.00009 -0.00006 1.92749 R23 1.83367 -0.00061 -0.00287 0.00021 -0.00266 1.83101 R24 1.84561 -0.00083 -0.00383 0.00022 -0.00361 1.84200 A1 2.11634 -0.00002 -0.00043 -0.00040 -0.00083 2.11551 A2 2.08125 0.00002 0.00030 0.00071 0.00101 2.08226 A3 2.08553 0.00000 0.00008 -0.00030 -0.00022 2.08531 A4 2.12528 0.00006 -0.00022 0.00052 0.00031 2.12558 A5 2.07570 -0.00008 0.00015 -0.00048 -0.00033 2.07537 A6 2.08219 0.00002 0.00007 -0.00005 0.00002 2.08222 A7 2.09401 0.00009 -0.00012 0.00080 0.00068 2.09469 A8 2.09496 -0.00002 -0.00016 -0.00026 -0.00042 2.09453 A9 2.09422 -0.00008 0.00028 -0.00054 -0.00026 2.09396 A10 2.08584 0.00004 -0.00019 0.00004 -0.00015 2.08569 A11 2.11920 -0.00007 -0.00054 -0.00000 -0.00054 2.11865 A12 2.07813 0.00003 0.00074 -0.00005 0.00069 2.07882 A13 1.97843 0.00012 0.00014 0.00219 0.00233 1.98076 A14 1.91946 -0.00004 -0.00020 -0.00155 -0.00175 1.91771 A15 1.93430 -0.00004 0.00145 -0.00005 0.00141 1.93572 A16 1.89196 -0.00002 -0.00111 0.00056 -0.00055 1.89141 A17 1.88616 -0.00002 0.00004 -0.00059 -0.00056 1.88560 A18 1.84838 -0.00001 -0.00040 -0.00073 -0.00113 1.84725 A19 2.05502 -0.00005 0.00039 -0.00031 0.00007 2.05510 A20 2.12631 0.00005 0.00007 0.00064 0.00071 2.12702 A21 2.10176 -0.00000 -0.00046 -0.00030 -0.00076 2.10100 A22 2.08988 -0.00012 0.00057 -0.00065 -0.00008 2.08980 A23 2.14196 -0.00000 -0.00111 0.00038 -0.00073 2.14123 A24 2.05134 0.00012 0.00054 0.00027 0.00081 2.05215 A25 1.93779 0.00010 -0.00046 0.00139 0.00093 1.93871 A26 1.93383 0.00004 -0.00081 0.00122 0.00041 1.93424 A27 1.90454 -0.00006 -0.00006 0.00008 0.00003 1.90457 A28 1.95387 -0.00015 -0.00121 -0.00169 -0.00290 1.95096 A29 1.86439 0.00009 0.00135 0.00038 0.00173 1.86612 A30 1.86609 -0.00002 0.00137 -0.00150 -0.00013 1.86597 A31 1.93335 0.00038 -0.00019 0.00048 0.00029 1.93365 A32 2.21668 0.00010 0.00114 0.00104 0.00218 2.21886 A33 2.13264 -0.00048 -0.00096 -0.00154 -0.00250 2.13014 A34 1.91976 -0.00005 0.00029 -0.00039 -0.00010 1.91966 A35 1.91337 -0.00011 0.00014 -0.00049 -0.00035 1.91302 A36 1.86092 0.00004 0.00095 -0.00051 0.00045 1.86137 A37 1.89714 -0.00017 -0.00054 -0.00034 -0.00088 1.89626 A38 1.85242 -0.00027 -0.00262 -0.00032 -0.00294 1.84948 D1 0.00142 0.00000 -0.00114 0.00052 -0.00062 0.00080 D2 -3.13981 0.00000 -0.00168 0.00149 -0.00019 -3.14000 D3 -3.12793 0.00001 0.00333 -0.00043 0.00290 -3.12503 D4 0.01402 0.00001 0.00279 0.00054 0.00333 0.01735 D5 0.00153 -0.00001 0.00109 -0.00145 -0.00036 0.00117 D6 -3.12544 -0.00002 0.00111 -0.00367 -0.00256 -3.12799 D7 3.13085 -0.00002 -0.00340 -0.00049 -0.00388 3.12697 D8 0.00389 -0.00003 -0.00337 -0.00270 -0.00608 -0.00219 D9 0.00185 -0.00000 -0.00022 -0.00031 -0.00053 0.00132 D10 3.13720 -0.00001 0.00111 -0.00122 -0.00012 3.13708 D11 -3.13370 0.00000 -0.00245 0.00176 -0.00069 -3.13439 D12 0.00164 0.00000 -0.00112 0.00084 -0.00028 0.00137 D13 -0.00318 0.00001 -0.00040 0.00135 0.00094 -0.00224 D14 3.12400 0.00002 -0.00042 0.00354 0.00312 3.12711 D15 3.13235 0.00000 0.00183 -0.00073 0.00110 3.13345 D16 -0.02365 0.00002 0.00181 0.00147 0.00328 -0.02038 D17 -0.00280 0.00001 0.00048 0.00056 0.00104 -0.00176 D18 -3.14000 0.00000 0.00013 0.00041 0.00054 -3.13945 D19 3.13843 0.00001 0.00102 -0.00041 0.00062 3.13905 D20 0.00124 -0.00000 0.00068 -0.00056 0.00011 0.00135 D21 0.00119 -0.00001 0.00019 -0.00067 -0.00048 0.00071 D22 3.13861 -0.00000 0.00051 -0.00052 -0.00000 3.13861 D23 -3.13430 -0.00000 -0.00110 0.00023 -0.00088 -3.13518 D24 0.00312 0.00000 -0.00078 0.00037 -0.00041 0.00271 D25 1.40474 -0.00014 -0.05292 -0.02978 -0.08270 1.32204 D26 -1.72184 -0.00015 -0.05290 -0.03206 -0.08496 -1.80680 D27 -2.75748 -0.00012 -0.05441 -0.02867 -0.08308 -2.84056 D28 0.39913 -0.00013 -0.05439 -0.03095 -0.08534 0.31379 D29 -0.71964 -0.00017 -0.05415 -0.03054 -0.08469 -0.80433 D30 2.43697 -0.00019 -0.05413 -0.03282 -0.08695 2.35002 D31 2.83198 0.00008 0.00056 -0.00350 -0.00294 2.82904 D32 -1.26857 -0.00001 -0.00196 -0.00378 -0.00573 -1.27430 D33 0.78158 -0.00005 -0.00079 -0.00484 -0.00563 0.77595 D34 0.69567 0.00006 0.00153 -0.00339 -0.00186 0.69381 D35 2.87831 -0.00003 -0.00099 -0.00367 -0.00465 2.87366 D36 -1.35473 -0.00006 0.00018 -0.00473 -0.00455 -1.35928 D37 -1.30013 0.00010 0.00255 -0.00252 0.00003 -1.30010 D38 0.88251 0.00001 0.00003 -0.00280 -0.00276 0.87975 D39 2.93266 -0.00003 0.00120 -0.00386 -0.00266 2.93000 D40 -0.00675 -0.00000 -0.00133 -0.00028 -0.00161 -0.00836 D41 3.13915 -0.00001 -0.00167 -0.00043 -0.00210 3.13705 D42 -3.07014 0.00008 0.00778 0.00576 0.01355 -3.05660 D43 0.10542 -0.00001 0.00803 0.00651 0.01455 0.11997 D44 1.04171 0.00006 0.01010 0.00437 0.01447 1.05618 D45 -2.06591 -0.00003 0.01035 0.00513 0.01547 -2.05044 D46 -0.99543 0.00012 0.00829 0.00687 0.01516 -0.98027 D47 2.18014 0.00002 0.00853 0.00762 0.01616 2.19629 D48 3.03769 0.00001 -0.00596 0.00358 -0.00238 3.03531 D49 -1.20461 -0.00003 -0.00455 0.00245 -0.00210 -1.20671 D50 -1.07196 0.00006 -0.00808 0.00507 -0.00301 -1.07497 D51 0.96892 0.00001 -0.00666 0.00393 -0.00273 0.96619 D52 0.96415 0.00007 -0.00627 0.00370 -0.00257 0.96158 D53 3.00503 0.00002 -0.00486 0.00257 -0.00229 3.00274 D54 -3.11031 -0.00004 0.00034 0.00091 0.00125 -3.10906 D55 -0.00078 0.00006 0.00017 0.00025 0.00042 -0.00036 Item Value Threshold Converged? Maximum Force 0.002126 0.002500 YES RMS Force 0.000296 0.001667 YES Maximum Displacement 0.198647 0.010000 NO RMS Displacement 0.053865 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.399620 0.000000 3 C 1.394534 2.776678 0.000000 4 C 2.788860 1.392717 2.417737 0.000000 5 C 2.547656 2.530707 3.831443 3.823085 0.000000 6 C 1.400625 1.402557 2.435301 2.442281 1.513417 7 C 2.418719 2.410182 1.398124 1.397357 4.332970 8 C 3.287051 3.508408 4.546819 4.712333 1.540945 9 C 4.742879 4.671237 6.036444 5.980824 2.533651 10 N 3.232672 4.337828 4.462020 5.325046 2.478225 11 O 3.690549 3.644130 2.429989 2.367795 5.702854 12 O 5.641364 5.665916 6.866629 6.887406 3.737450 13 O 5.324575 5.054373 6.648069 6.432886 2.859626 14 H 1.084575 3.386785 2.145134 3.873321 2.754622 15 H 3.388096 1.087533 3.864158 2.141691 2.723785 16 H 2.155815 3.865078 1.088407 3.404763 4.702274 17 H 3.873750 2.165850 3.395765 1.084966 4.695937 18 H 3.420849 2.624310 4.572480 4.009756 1.094231 19 H 2.787501 3.331413 4.135144 4.525010 1.098376 20 H 3.465890 3.299378 4.510593 4.384924 2.164705 21 H 4.073831 5.085311 5.188305 6.022116 3.364942 22 H 3.639132 4.921329 4.938275 5.954964 2.752634 23 H 3.833800 4.323343 2.449574 3.173298 6.113221 24 H 6.495394 6.412181 7.753562 7.683625 4.413053 6 7 8 9 10 6 C 0.000000 7 C 2.819750 0.000000 8 C 2.554203 5.139037 0.000000 9 C 3.874191 6.566797 1.531923 0.000000 10 N 3.131685 5.375972 1.468923 2.484865 0.000000 11 O 4.190000 1.371068 6.469616 7.906562 6.642973 12 O 4.908664 7.416544 2.387232 1.366165 2.887954 13 O 4.337672 7.124965 2.459618 1.210228 3.447980 14 H 2.152480 3.396950 3.255047 4.646243 2.771970 15 H 2.154747 3.390469 3.650035 4.517531 4.763957 16 H 3.417854 2.158695 5.304754 6.808030 4.952056 17 H 3.429189 2.145874 5.562448 6.728832 6.292892 18 H 2.147991 4.809151 2.152821 2.603282 3.392892 19 H 2.164099 4.846831 2.151528 2.872339 2.631263 20 H 2.686100 4.896947 1.097130 2.128105 2.073418 21 H 3.993973 6.065740 2.053517 2.708186 1.018183 22 H 3.609626 5.961770 2.050292 2.656268 1.019982 23 H 4.616033 1.915250 6.820297 8.307786 6.789864 24 H 5.695050 8.282379 3.218091 1.883924 3.754102 11 12 13 14 15 11 O 0.000000 12 O 8.705430 0.000000 13 O 8.483111 2.255154 0.000000 14 H 4.569903 5.475345 5.252000 0.000000 15 H 4.507690 5.527300 4.748689 4.290420 0.000000 16 H 2.690592 7.565108 7.461995 2.469771 4.952558 17 H 2.573845 7.607532 7.127938 4.958179 2.483721 18 H 6.143817 3.889714 2.571898 3.779506 2.375565 19 H 6.200523 4.116669 2.962018 2.666128 3.606661 20 H 6.152372 2.587994 3.143923 3.661050 3.386188 21 H 7.273043 2.593285 3.807676 3.622096 5.456535 22 H 7.245062 3.155329 3.365191 2.970522 5.335580 23 H 0.968926 9.070169 8.930711 4.541857 5.274094 24 H 9.586274 0.974743 2.278213 6.315523 6.166814 16 17 18 19 20 16 H 0.000000 17 H 4.293674 0.000000 18 H 5.530918 4.698414 0.000000 19 H 4.861164 5.448446 1.749246 0.000000 20 H 5.315111 5.131881 2.596533 3.049904 0.000000 21 H 5.614206 6.943437 4.173913 3.602003 2.330439 22 H 5.350543 6.955873 3.633340 2.488208 2.925960 23 H 2.291278 3.519039 6.680804 6.504246 6.565632 24 H 8.470097 8.365636 4.402752 4.695103 3.481909 21 22 23 24 21 H 0.000000 22 H 1.634669 0.000000 23 H 7.398708 7.342511 0.000000 24 H 3.473712 3.853437 9.977186 0.000000 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.291446 0.939481 0.658382 2 6 0 1.335564 -1.349477 -0.060576 3 6 0 2.641799 1.068628 0.334974 4 6 0 2.684080 -1.237425 -0.390135 5 6 0 -0.857553 -0.421886 0.796333 6 6 0 0.611735 -0.270084 0.466822 7 6 0 3.342127 -0.020771 -0.191810 8 6 0 -1.790399 0.233205 -0.240568 9 6 0 -3.217929 -0.308846 -0.117581 10 7 0 -1.751540 1.697189 -0.126654 11 8 0 4.670147 0.044540 -0.526358 12 8 0 -4.014622 0.194450 -1.106711 13 8 0 -3.646529 -1.050822 0.737069 14 1 0 0.755498 1.796389 1.051794 15 1 0 0.834653 -2.302749 -0.212525 16 1 0 3.151114 2.017401 0.493270 17 1 0 3.238880 -2.077859 -0.793892 18 1 0 -1.114669 -1.482942 0.869774 19 1 0 -1.085397 0.010573 1.779947 20 1 0 -1.439292 -0.017863 -1.249222 21 1 0 -2.291732 2.119321 -0.879445 22 1 0 -2.193324 1.984407 0.746671 23 1 0 4.992478 0.939449 -0.341805 24 1 0 -4.904604 -0.168750 -0.945029 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3033897 0.3297553 0.3106963 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 756.8893395791 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -630.001533109 A.U. after 12 cycles Convg = 0.7441D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002845712 RMS 0.000334280 Step number 9 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.49D+00 RLast= 2.11D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00119 0.00309 0.00725 0.01361 0.01566 Eigenvalues --- 0.01922 0.01952 0.01971 0.01983 0.01989 Eigenvalues --- 0.01991 0.02006 0.02273 0.03619 0.04002 Eigenvalues --- 0.04065 0.04292 0.04415 0.04971 0.05453 Eigenvalues --- 0.05664 0.06908 0.09623 0.12989 0.15861 Eigenvalues --- 0.15982 0.15992 0.16001 0.16007 0.16013 Eigenvalues --- 0.16046 0.16899 0.18330 0.19579 0.22006 Eigenvalues --- 0.22314 0.22996 0.24260 0.24571 0.25058 Eigenvalues --- 0.25885 0.26274 0.30203 0.33931 0.34299 Eigenvalues --- 0.34316 0.34385 0.34740 0.36750 0.40283 Eigenvalues --- 0.40299 0.43493 0.43675 0.43703 0.43780 Eigenvalues --- 0.43861 0.44010 0.44043 0.44242 0.44711 Eigenvalues --- 0.46846 0.56464 0.76713 0.81944 0.94750 Eigenvalues --- 1.121021000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.87888 -1.52541 0.13529 0.34913 0.22827 DIIS coeff's: -0.07463 0.00537 0.02167 -0.01857 Cosine: 0.958 > 0.410 Length: 2.026 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.02899293 RMS(Int)= 0.00022631 Iteration 2 RMS(Cart)= 0.00036200 RMS(Int)= 0.00000412 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000412 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63529 -0.00019 -0.00082 0.00018 -0.00063 2.63465 R2 2.64680 0.00011 0.00049 0.00067 0.00117 2.64796 R3 2.04955 0.00037 0.00005 -0.00014 -0.00009 2.04946 R4 2.63185 -0.00005 0.00022 -0.00004 0.00019 2.63204 R5 2.65045 -0.00007 -0.00085 0.00039 -0.00046 2.64999 R6 2.05514 0.00039 0.00025 -0.00013 0.00012 2.05526 R7 2.64207 0.00017 0.00109 -0.00024 0.00085 2.64292 R8 2.05679 0.00048 0.00045 0.00002 0.00047 2.05726 R9 2.64062 -0.00001 -0.00022 0.00016 -0.00006 2.64056 R10 2.05029 0.00039 0.00049 -0.00022 0.00027 2.05056 R11 2.85994 0.00027 0.00082 0.00018 0.00101 2.86095 R12 2.91196 0.00000 -0.00007 -0.00088 -0.00096 2.91101 R13 2.06780 0.00003 0.00011 -0.00006 0.00005 2.06785 R14 2.07563 0.00004 0.00026 0.00009 0.00034 2.07597 R15 2.59094 -0.00073 -0.00425 0.00016 -0.00409 2.58686 R16 2.89491 -0.00001 -0.00350 0.00092 -0.00258 2.89233 R17 2.77586 0.00047 0.00304 -0.00028 0.00276 2.77862 R18 2.07327 0.00004 0.00016 -0.00010 0.00006 2.07333 R19 2.58168 -0.00285 -0.00453 -0.00121 -0.00574 2.57594 R20 2.28700 0.00081 0.00167 -0.00032 0.00135 2.28835 R21 1.92409 0.00010 0.00017 0.00015 0.00032 1.92440 R22 1.92749 0.00012 0.00022 0.00022 0.00044 1.92793 R23 1.83101 0.00075 -0.00053 0.00004 -0.00049 1.83051 R24 1.84200 0.00094 -0.00119 0.00051 -0.00067 1.84132 A1 2.11551 0.00000 -0.00012 -0.00021 -0.00033 2.11518 A2 2.08226 0.00004 0.00009 0.00070 0.00079 2.08305 A3 2.08531 -0.00004 0.00002 -0.00052 -0.00050 2.08481 A4 2.12558 0.00011 0.00072 -0.00011 0.00061 2.12619 A5 2.07537 -0.00010 -0.00101 0.00012 -0.00089 2.07448 A6 2.08222 -0.00001 0.00029 0.00000 0.00029 2.08250 A7 2.09469 0.00015 0.00128 0.00003 0.00130 2.09599 A8 2.09453 -0.00004 -0.00025 -0.00006 -0.00031 2.09422 A9 2.09396 -0.00011 -0.00102 0.00003 -0.00099 2.09297 A10 2.08569 0.00007 0.00057 -0.00000 0.00057 2.08626 A11 2.11865 -0.00004 -0.00100 0.00020 -0.00081 2.11785 A12 2.07882 -0.00003 0.00043 -0.00019 0.00024 2.07906 A13 1.98076 0.00055 0.00275 0.00166 0.00441 1.98516 A14 1.91771 -0.00023 -0.00187 -0.00044 -0.00230 1.91541 A15 1.93572 -0.00014 0.00117 -0.00080 0.00035 1.93607 A16 1.89141 -0.00018 -0.00136 -0.00069 -0.00204 1.88937 A17 1.88560 -0.00009 0.00078 -0.00006 0.00070 1.88631 A18 1.84725 0.00005 -0.00179 0.00025 -0.00155 1.84570 A19 2.05510 -0.00012 -0.00071 0.00005 -0.00066 2.05444 A20 2.12702 0.00025 0.00078 0.00086 0.00164 2.12866 A21 2.10100 -0.00013 -0.00004 -0.00089 -0.00093 2.10007 A22 2.08980 -0.00022 -0.00174 0.00025 -0.00150 2.08830 A23 2.14123 0.00011 0.00016 0.00004 0.00019 2.14143 A24 2.05215 0.00011 0.00158 -0.00028 0.00130 2.05345 A25 1.93871 -0.00011 0.00098 -0.00109 -0.00011 1.93861 A26 1.93424 0.00032 0.00115 0.00037 0.00152 1.93577 A27 1.90457 -0.00003 -0.00046 0.00114 0.00067 1.90525 A28 1.95096 -0.00022 -0.00244 -0.00072 -0.00315 1.94781 A29 1.86612 0.00009 0.00196 -0.00027 0.00169 1.86781 A30 1.86597 -0.00006 -0.00121 0.00066 -0.00056 1.86541 A31 1.93365 0.00020 0.00326 -0.00142 0.00184 1.93549 A32 2.21886 -0.00031 -0.00139 -0.00011 -0.00149 2.21737 A33 2.13014 0.00010 -0.00189 0.00151 -0.00038 2.12976 A34 1.91966 -0.00014 -0.00081 -0.00137 -0.00218 1.91748 A35 1.91302 -0.00002 -0.00175 0.00058 -0.00117 1.91186 A36 1.86137 0.00002 -0.00067 0.00031 -0.00035 1.86102 A37 1.89626 0.00015 0.00081 0.00044 0.00125 1.89750 A38 1.84948 0.00016 -0.00104 0.00094 -0.00011 1.84937 D1 0.00080 -0.00000 -0.00014 -0.00084 -0.00098 -0.00018 D2 -3.14000 0.00000 0.00029 -0.00114 -0.00085 -3.14085 D3 -3.12503 -0.00001 0.00041 0.00124 0.00165 -3.12338 D4 0.01735 -0.00000 0.00085 0.00094 0.00178 0.01914 D5 0.00117 0.00001 -0.00019 0.00102 0.00083 0.00200 D6 -3.12799 -0.00005 -0.00336 -0.00141 -0.00478 -3.13277 D7 3.12697 0.00001 -0.00074 -0.00105 -0.00179 3.12518 D8 -0.00219 -0.00005 -0.00391 -0.00349 -0.00740 -0.00959 D9 0.00132 0.00000 0.00018 -0.00035 -0.00017 0.00115 D10 3.13708 0.00001 -0.00021 0.00134 0.00113 3.13821 D11 -3.13439 -0.00000 0.00059 -0.00184 -0.00125 -3.13565 D12 0.00137 0.00001 0.00019 -0.00015 0.00005 0.00142 D13 -0.00224 -0.00001 0.00018 -0.00043 -0.00025 -0.00249 D14 3.12711 0.00005 0.00331 0.00198 0.00528 3.13239 D15 3.13345 -0.00000 -0.00024 0.00106 0.00083 3.13428 D16 -0.02038 0.00006 0.00289 0.00348 0.00636 -0.01402 D17 -0.00176 -0.00000 0.00051 0.00002 0.00053 -0.00123 D18 -3.13945 -0.00000 0.00039 -0.00034 0.00004 -3.13941 D19 3.13905 -0.00000 0.00007 0.00033 0.00040 3.13944 D20 0.00135 -0.00000 -0.00005 -0.00004 -0.00009 0.00126 D21 0.00071 0.00000 -0.00052 0.00056 0.00004 0.00075 D22 3.13861 0.00000 -0.00041 0.00091 0.00050 3.13910 D23 -3.13518 -0.00001 -0.00013 -0.00110 -0.00123 -3.13641 D24 0.00271 -0.00001 -0.00002 -0.00075 -0.00077 0.00194 D25 1.32204 0.00004 -0.02769 -0.01169 -0.03938 1.28266 D26 -1.80680 -0.00002 -0.03094 -0.01420 -0.04513 -1.85193 D27 -2.84056 0.00002 -0.02890 -0.01176 -0.04066 -2.88122 D28 0.31379 -0.00004 -0.03215 -0.01427 -0.04642 0.26737 D29 -0.80433 -0.00014 -0.03154 -0.01221 -0.04375 -0.84808 D30 2.35002 -0.00020 -0.03479 -0.01472 -0.04951 2.30051 D31 2.82904 -0.00003 -0.00471 0.00005 -0.00466 2.82437 D32 -1.27430 -0.00016 -0.00631 -0.00140 -0.00771 -1.28201 D33 0.77595 -0.00006 -0.00740 0.00032 -0.00709 0.76887 D34 0.69381 0.00002 -0.00319 0.00001 -0.00317 0.69063 D35 2.87366 -0.00011 -0.00478 -0.00144 -0.00622 2.86743 D36 -1.35928 -0.00001 -0.00588 0.00028 -0.00559 -1.36487 D37 -1.30010 0.00010 -0.00080 0.00010 -0.00069 -1.30079 D38 0.87975 -0.00003 -0.00239 -0.00135 -0.00374 0.87601 D39 2.93000 0.00007 -0.00348 0.00037 -0.00311 2.92689 D40 -0.00836 0.00002 -0.00011 0.00046 0.00035 -0.00801 D41 3.13705 0.00002 -0.00022 0.00010 -0.00012 3.13693 D42 -3.05660 0.00013 0.00534 0.00312 0.00846 -3.04813 D43 0.11997 0.00009 0.00567 0.00367 0.00933 0.12930 D44 1.05618 -0.00005 0.00490 0.00398 0.00888 1.06506 D45 -2.05044 -0.00009 0.00522 0.00453 0.00975 -2.04069 D46 -0.98027 0.00009 0.00651 0.00373 0.01025 -0.97002 D47 2.19629 0.00005 0.00683 0.00428 0.01111 2.20741 D48 3.03531 0.00015 0.00896 0.00594 0.01490 3.05022 D49 -1.20671 0.00008 0.00666 0.00587 0.01252 -1.19419 D50 -1.07497 0.00009 0.00931 0.00427 0.01358 -1.06139 D51 0.96619 0.00001 0.00700 0.00420 0.01120 0.97739 D52 0.96158 0.00004 0.00962 0.00396 0.01358 0.97516 D53 3.00274 -0.00003 0.00731 0.00388 0.01120 3.01394 D54 -3.10906 0.00001 0.00042 0.00116 0.00160 -3.10746 D55 -0.00036 0.00003 0.00016 0.00060 0.00075 0.00039 Item Value Threshold Converged? Maximum Force 0.002846 0.002500 NO RMS Force 0.000334 0.001667 YES Maximum Displacement 0.111271 0.010000 NO RMS Displacement 0.028984 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.399461 0.000000 3 C 1.394199 2.775796 0.000000 4 C 2.788888 1.392816 2.417046 0.000000 5 C 2.549816 2.530294 3.832734 3.823322 0.000000 6 C 1.401241 1.402313 2.435317 2.442569 1.513951 7 C 2.419728 2.410641 1.398574 1.397323 4.334904 8 C 3.274112 3.532499 4.541348 4.734969 1.540438 9 C 4.733447 4.685775 6.030926 5.994979 2.532014 10 N 3.225551 4.369898 4.466342 5.359879 2.480292 11 O 3.689226 3.643060 2.428622 2.366856 5.702634 12 O 5.625426 5.686921 6.857077 6.909223 3.733776 13 O 5.321588 5.056496 6.645512 6.435105 2.857181 14 H 1.084528 3.386441 2.145282 3.873286 2.756996 15 H 3.388306 1.087597 3.863337 2.141278 2.723024 16 H 2.155529 3.864445 1.088654 3.404180 4.704112 17 H 3.873934 2.165579 3.395649 1.085109 4.695324 18 H 3.425338 2.614932 4.573851 4.002032 1.094258 19 H 2.804478 3.317989 4.145974 4.514821 1.098558 20 H 3.439287 3.339632 4.494425 4.420919 2.164778 21 H 4.067735 5.130198 5.197793 6.073190 3.366277 22 H 3.635699 4.935024 4.942203 5.972159 2.748428 23 H 3.833030 4.322600 2.449038 3.172637 6.113865 24 H 6.481328 6.428161 7.744450 7.700617 4.408534 6 7 8 9 10 6 C 0.000000 7 C 2.821131 0.000000 8 C 2.557905 5.150083 0.000000 9 C 3.874645 6.572919 1.530556 0.000000 10 N 3.142830 5.400225 1.470383 2.482268 0.000000 11 O 4.189245 1.368905 6.479949 7.911871 6.667575 12 O 4.908115 7.425231 2.385155 1.363128 2.889208 13 O 4.336211 7.125998 2.458084 1.210941 3.442039 14 H 2.152689 3.398011 3.223044 4.624905 2.733280 15 H 2.154757 3.390504 3.685055 4.541536 4.803264 16 H 3.418121 2.158697 5.292081 6.797520 4.946363 17 H 3.429161 2.146107 5.591352 6.748089 6.334734 18 H 2.146808 4.806918 2.150876 2.598757 3.393089 19 H 2.164958 4.847634 2.151745 2.871878 2.632492 20 H 2.689015 4.909005 1.097159 2.128212 2.074282 21 H 4.009413 6.102524 2.053438 2.697563 1.018350 22 H 3.612399 5.975860 2.050951 2.657147 1.020217 23 H 4.615839 1.913980 6.824208 8.308546 6.807067 24 H 5.693165 8.288578 3.215424 1.880962 3.752633 11 12 13 14 15 11 O 0.000000 12 O 8.714637 0.000000 13 O 8.482415 2.252825 0.000000 14 H 4.568725 5.440653 5.246238 0.000000 15 H 4.506332 5.561906 4.753633 4.290511 0.000000 16 H 2.689076 7.546980 7.458592 2.470006 4.951988 17 H 2.574395 7.638619 7.130860 4.958301 2.482327 18 H 6.139162 3.880799 2.568059 3.788014 2.360600 19 H 6.198586 4.116305 2.957542 2.697900 3.585215 20 H 6.164580 2.584068 3.146896 3.607562 3.448778 21 H 7.312752 2.586917 3.793190 3.578140 5.511355 22 H 7.259227 3.165866 3.358200 2.951063 5.352163 23 H 0.968667 9.071465 8.929365 4.541313 5.273063 24 H 9.592737 0.974387 2.275013 6.286326 6.194483 16 17 18 19 20 16 H 0.000000 17 H 4.293734 0.000000 18 H 5.534629 4.687465 0.000000 19 H 4.877886 5.433085 1.748390 0.000000 20 H 5.286180 5.180616 2.597311 3.050209 0.000000 21 H 5.610268 7.005717 4.171709 3.600670 2.334395 22 H 5.350645 6.976607 3.627580 2.481998 2.926920 23 H 2.290362 3.519521 6.678831 6.508164 6.565285 24 H 8.453913 8.390604 4.392972 4.693036 3.479226 21 22 23 24 21 H 0.000000 22 H 1.634775 0.000000 23 H 7.427926 7.354095 0.000000 24 H 3.462943 3.860419 9.977062 0.000000 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.283212 0.942392 -0.631269 2 6 0 -1.349034 -1.356338 0.053510 3 6 0 -2.634592 1.075990 -0.315496 4 6 0 -2.699319 -1.239573 0.374498 5 6 0 0.856422 -0.436666 -0.778687 6 6 0 -0.613059 -0.275113 -0.452229 7 6 0 -3.347895 -0.015751 0.189786 8 6 0 1.795486 0.242808 0.235918 9 6 0 3.218077 -0.310982 0.125682 10 7 0 1.769806 1.704423 0.077654 11 8 0 -4.675729 0.055061 0.514970 12 8 0 4.017868 0.205682 1.101136 13 8 0 3.640862 -1.074019 -0.714203 14 1 0 -0.737499 1.801338 -1.006250 15 1 0 -0.856552 -2.315465 0.196347 16 1 0 -3.136064 2.030940 -0.463021 17 1 0 -3.262183 -2.082259 0.762476 18 1 0 1.110699 -1.500079 -0.822232 19 1 0 1.083435 -0.034705 -1.775543 20 1 0 1.444492 0.026239 1.252608 21 1 0 2.326853 2.141548 0.809541 22 1 0 2.202817 1.959180 -0.810288 23 1 0 -4.990679 0.954560 0.341695 24 1 0 4.904773 -0.166654 0.945587 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3068713 0.3296299 0.3096720 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 756.8063605950 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -630.001566211 A.U. after 16 cycles Convg = 0.7040D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001330194 RMS 0.000215421 Step number 10 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.13D+01 RLast= 1.18D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00109 0.00314 0.00658 0.01359 0.01550 Eigenvalues --- 0.01916 0.01953 0.01972 0.01983 0.01990 Eigenvalues --- 0.01998 0.02006 0.02274 0.03616 0.04001 Eigenvalues --- 0.04056 0.04300 0.04363 0.04998 0.05400 Eigenvalues --- 0.05650 0.06924 0.09656 0.13011 0.15740 Eigenvalues --- 0.15984 0.15994 0.16001 0.16006 0.16020 Eigenvalues --- 0.16162 0.17083 0.18179 0.19639 0.21996 Eigenvalues --- 0.22017 0.22811 0.23188 0.24274 0.25035 Eigenvalues --- 0.25087 0.26376 0.29645 0.34046 0.34228 Eigenvalues --- 0.34310 0.34330 0.34506 0.38307 0.40279 Eigenvalues --- 0.40323 0.43325 0.43679 0.43729 0.43777 Eigenvalues --- 0.43857 0.43971 0.44041 0.44281 0.44698 Eigenvalues --- 0.46193 0.50612 0.76718 0.81259 0.90282 Eigenvalues --- 1.030041000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.56211 -0.53183 -0.64943 0.69274 -0.00008 DIIS coeff's: -0.02506 -0.01134 -0.07685 0.04048 -0.00074 Cosine: 0.912 > 0.500 Length: 1.538 GDIIS step was calculated using 10 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.01091509 RMS(Int)= 0.00003331 Iteration 2 RMS(Cart)= 0.00005438 RMS(Int)= 0.00000289 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000289 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63465 -0.00006 -0.00031 -0.00000 -0.00031 2.63434 R2 2.64796 -0.00008 0.00028 -0.00020 0.00007 2.64804 R3 2.04946 0.00034 0.00111 -0.00016 0.00095 2.05041 R4 2.63204 -0.00004 -0.00022 0.00012 -0.00010 2.63194 R5 2.64999 0.00003 0.00002 0.00001 0.00003 2.65001 R6 2.05526 0.00032 0.00117 -0.00025 0.00092 2.05618 R7 2.64292 0.00004 0.00028 -0.00016 0.00013 2.64305 R8 2.05726 0.00037 0.00143 -0.00029 0.00114 2.05840 R9 2.64056 0.00001 0.00005 -0.00005 -0.00000 2.64055 R10 2.05056 0.00031 0.00112 -0.00022 0.00089 2.05145 R11 2.86095 0.00011 0.00071 -0.00015 0.00056 2.86152 R12 2.91101 0.00005 0.00024 -0.00073 -0.00049 2.91052 R13 2.06785 -0.00001 0.00002 -0.00007 -0.00005 2.06780 R14 2.07597 0.00002 0.00009 0.00009 0.00017 2.07615 R15 2.58686 0.00074 0.00026 0.00036 0.00062 2.58747 R16 2.89233 0.00061 0.00105 0.00085 0.00190 2.89423 R17 2.77862 0.00010 0.00097 -0.00017 0.00081 2.77943 R18 2.07333 0.00000 -0.00007 0.00006 -0.00001 2.07332 R19 2.57594 -0.00086 -0.00158 -0.00074 -0.00232 2.57362 R20 2.28835 0.00031 0.00046 0.00002 0.00047 2.28882 R21 1.92440 0.00007 0.00029 -0.00002 0.00027 1.92467 R22 1.92793 0.00002 0.00028 -0.00011 0.00017 1.92810 R23 1.83051 0.00099 0.00152 0.00016 0.00168 1.83220 R24 1.84132 0.00133 0.00193 0.00036 0.00229 1.84362 A1 2.11518 0.00001 -0.00015 0.00009 -0.00006 2.11512 A2 2.08305 0.00002 0.00059 -0.00010 0.00049 2.08354 A3 2.08481 -0.00003 -0.00045 0.00003 -0.00042 2.08439 A4 2.12619 0.00003 0.00033 -0.00011 0.00022 2.12642 A5 2.07448 -0.00001 -0.00033 0.00017 -0.00016 2.07432 A6 2.08250 -0.00002 -0.00001 -0.00006 -0.00006 2.08244 A7 2.09599 0.00005 0.00066 -0.00025 0.00041 2.09640 A8 2.09422 -0.00002 -0.00018 0.00007 -0.00011 2.09412 A9 2.09297 -0.00003 -0.00047 0.00017 -0.00030 2.09266 A10 2.08626 0.00000 0.00025 -0.00017 0.00008 2.08635 A11 2.11785 0.00003 0.00007 0.00008 0.00014 2.11799 A12 2.07906 -0.00003 -0.00031 0.00009 -0.00022 2.07884 A13 1.98516 0.00023 0.00230 -0.00000 0.00230 1.98746 A14 1.91541 -0.00013 -0.00129 -0.00021 -0.00150 1.91391 A15 1.93607 -0.00004 -0.00060 0.00049 -0.00012 1.93594 A16 1.88937 -0.00002 -0.00013 -0.00020 -0.00032 1.88905 A17 1.88631 -0.00007 0.00001 -0.00003 -0.00002 1.88629 A18 1.84570 0.00002 -0.00047 -0.00005 -0.00052 1.84519 A19 2.05444 -0.00003 -0.00035 0.00011 -0.00024 2.05420 A20 2.12866 0.00006 0.00094 -0.00026 0.00068 2.12934 A21 2.10007 -0.00003 -0.00057 0.00014 -0.00043 2.09964 A22 2.08830 -0.00006 -0.00073 0.00032 -0.00042 2.08788 A23 2.14143 0.00008 0.00040 0.00001 0.00042 2.14184 A24 2.05345 -0.00002 0.00033 -0.00033 0.00000 2.05346 A25 1.93861 -0.00003 0.00022 -0.00049 -0.00026 1.93834 A26 1.93577 0.00012 0.00108 -0.00023 0.00085 1.93662 A27 1.90525 -0.00001 0.00076 -0.00020 0.00057 1.90582 A28 1.94781 -0.00008 -0.00130 0.00010 -0.00121 1.94660 A29 1.86781 0.00003 -0.00013 0.00063 0.00050 1.86831 A30 1.86541 -0.00003 -0.00067 0.00024 -0.00043 1.86498 A31 1.93549 0.00002 0.00003 0.00011 0.00014 1.93563 A32 2.21737 -0.00023 -0.00058 -0.00054 -0.00112 2.21625 A33 2.12976 0.00021 0.00054 0.00041 0.00095 2.13071 A34 1.91748 0.00008 -0.00095 0.00104 0.00009 1.91756 A35 1.91186 -0.00010 -0.00024 -0.00093 -0.00117 1.91069 A36 1.86102 -0.00000 -0.00040 0.00039 -0.00002 1.86100 A37 1.89750 0.00010 0.00107 -0.00074 0.00033 1.89783 A38 1.84937 0.00035 0.00113 0.00120 0.00233 1.85170 D1 -0.00018 0.00001 -0.00023 0.00023 -0.00000 -0.00018 D2 -3.14085 0.00001 0.00019 0.00021 0.00040 -3.14045 D3 -3.12338 -0.00002 0.00003 -0.00088 -0.00084 -3.12422 D4 0.01914 -0.00002 0.00045 -0.00089 -0.00044 0.01870 D5 0.00200 -0.00001 -0.00001 -0.00017 -0.00019 0.00181 D6 -3.13277 -0.00002 -0.00264 0.00039 -0.00224 -3.13502 D7 3.12518 0.00002 -0.00027 0.00093 0.00067 3.12584 D8 -0.00959 0.00001 -0.00289 0.00150 -0.00139 -0.01099 D9 0.00115 0.00001 -0.00017 0.00039 0.00022 0.00137 D10 3.13821 -0.00000 0.00018 0.00011 0.00029 3.13850 D11 -3.13565 0.00001 0.00008 -0.00013 -0.00005 -3.13570 D12 0.00142 0.00000 0.00043 -0.00042 0.00001 0.00143 D13 -0.00249 0.00000 0.00021 -0.00014 0.00007 -0.00242 D14 3.13239 0.00002 0.00279 -0.00069 0.00210 3.13450 D15 3.13428 -0.00000 -0.00004 0.00039 0.00035 3.13463 D16 -0.01402 0.00001 0.00254 -0.00017 0.00238 -0.01164 D17 -0.00123 0.00000 0.00027 0.00003 0.00031 -0.00092 D18 -3.13941 0.00000 0.00004 0.00014 0.00017 -3.13924 D19 3.13944 -0.00001 -0.00014 0.00004 -0.00010 3.13935 D20 0.00126 -0.00000 -0.00038 0.00015 -0.00023 0.00103 D21 0.00075 -0.00001 -0.00008 -0.00033 -0.00041 0.00034 D22 3.13910 -0.00001 0.00015 -0.00043 -0.00029 3.13882 D23 -3.13641 0.00000 -0.00043 -0.00005 -0.00048 -3.13689 D24 0.00194 -0.00000 -0.00020 -0.00015 -0.00035 0.00159 D25 1.28266 -0.00001 -0.00984 -0.00399 -0.01384 1.26883 D26 -1.85193 -0.00002 -0.01253 -0.00341 -0.01595 -1.86788 D27 -2.88122 0.00003 -0.00936 -0.00441 -0.01378 -2.89500 D28 0.26737 0.00002 -0.01205 -0.00383 -0.01589 0.25148 D29 -0.84808 -0.00005 -0.01107 -0.00432 -0.01539 -0.86346 D30 2.30051 -0.00006 -0.01376 -0.00374 -0.01750 2.28301 D31 2.82437 -0.00002 -0.00218 -0.00124 -0.00342 2.82095 D32 -1.28201 -0.00006 -0.00292 -0.00164 -0.00456 -1.28657 D33 0.76887 -0.00003 -0.00262 -0.00160 -0.00423 0.76464 D34 0.69063 0.00001 -0.00197 -0.00082 -0.00280 0.68784 D35 2.86743 -0.00003 -0.00271 -0.00122 -0.00393 2.86350 D36 -1.36487 -0.00000 -0.00242 -0.00118 -0.00361 -1.36848 D37 -1.30079 0.00003 -0.00138 -0.00064 -0.00202 -1.30281 D38 0.87601 -0.00001 -0.00212 -0.00104 -0.00316 0.87285 D39 2.92689 0.00002 -0.00183 -0.00100 -0.00283 2.92406 D40 -0.00801 0.00002 0.00048 0.00042 0.00089 -0.00711 D41 3.13693 0.00002 0.00024 0.00052 0.00076 3.13769 D42 -3.04813 0.00007 0.00312 0.00258 0.00571 -3.04242 D43 0.12930 0.00006 0.00330 0.00334 0.00664 0.13594 D44 1.06506 -0.00001 0.00251 0.00317 0.00569 1.07075 D45 -2.04069 -0.00001 0.00269 0.00393 0.00662 -2.03407 D46 -0.97002 0.00006 0.00410 0.00245 0.00656 -0.96347 D47 2.20741 0.00005 0.00428 0.00322 0.00749 2.21490 D48 3.05022 0.00004 0.00772 -0.00040 0.00732 3.05754 D49 -1.19419 0.00003 0.00653 0.00013 0.00666 -1.18753 D50 -1.06139 0.00003 0.00786 -0.00114 0.00672 -1.05467 D51 0.97739 0.00002 0.00666 -0.00060 0.00606 0.98345 D52 0.97516 0.00000 0.00660 -0.00018 0.00641 0.98157 D53 3.01394 -0.00001 0.00540 0.00035 0.00576 3.01970 D54 -3.10746 0.00003 0.00075 0.00104 0.00180 -3.10566 D55 0.00039 0.00002 0.00059 0.00030 0.00087 0.00126 Item Value Threshold Converged? Maximum Force 0.001330 0.002500 YES RMS Force 0.000215 0.001667 YES Maximum Displacement 0.039046 0.010000 NO RMS Displacement 0.010912 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.399330 0.000000 3 C 1.394032 2.775392 0.000000 4 C 2.788863 1.392761 2.416810 0.000000 5 C 2.550594 2.530257 3.833186 3.823450 0.000000 6 C 1.401280 1.402326 2.435168 2.442684 1.514249 7 C 2.419929 2.410648 1.398641 1.397321 4.335519 8 C 3.270428 3.541536 4.540558 4.743714 1.540178 9 C 4.732345 4.691405 6.031236 6.000747 2.532398 10 N 3.226339 4.383123 4.471686 5.374807 2.481148 11 O 3.689802 3.643350 2.429243 2.367134 5.703560 12 O 5.621834 5.693540 6.855792 6.916489 3.732742 13 O 5.321776 5.057558 6.645789 6.436251 2.857039 14 H 1.085032 3.386672 2.145849 3.873774 2.757797 15 H 3.388660 1.088085 3.863423 2.141533 2.722810 16 H 2.155813 3.864643 1.089256 3.404467 4.705171 17 H 3.874382 2.166009 3.395857 1.085582 4.695740 18 H 3.426281 2.611232 4.573594 3.998746 1.094233 19 H 2.810424 3.313075 4.149527 4.510931 1.098650 20 H 3.429859 3.354895 4.489240 4.434777 2.164968 21 H 4.069732 5.149081 5.206363 6.095302 3.367293 22 H 3.636685 4.939825 4.946197 5.978957 2.745501 23 H 3.834247 4.323769 2.450360 3.173812 6.115709 24 H 6.480699 6.435667 7.745480 7.708612 4.410175 6 7 8 9 10 6 C 0.000000 7 C 2.821447 0.000000 8 C 2.559851 5.155000 0.000000 9 C 3.876174 6.576648 1.531560 0.000000 10 N 3.148814 5.412203 1.470809 2.482436 0.000000 11 O 4.189884 1.369233 6.485851 7.916481 6.681144 12 O 4.908498 7.429211 2.385131 1.361899 2.891555 13 O 4.336544 7.127100 2.458551 1.211191 3.439625 14 H 2.152879 3.398815 3.212882 4.620320 2.723300 15 H 2.155132 3.390893 3.697518 4.549329 4.818260 16 H 3.418520 2.159070 5.289309 6.796943 4.948876 17 H 3.429734 2.146358 5.602812 6.755827 6.352486 18 H 2.145960 4.805353 2.150390 2.597420 3.393172 19 H 2.165202 4.847469 2.151569 2.873118 2.632138 20 H 2.690570 4.914255 1.097153 2.129458 2.074327 21 H 4.017732 6.120559 2.053978 2.694481 1.018491 22 H 3.613737 5.982608 2.050584 2.658505 1.020305 23 H 4.617263 1.915137 6.828678 8.312718 6.818942 24 H 5.695733 8.293924 3.217679 1.882350 3.755107 11 12 13 14 15 11 O 0.000000 12 O 8.720019 0.000000 13 O 8.483961 2.252536 0.000000 14 H 4.569940 5.431900 5.245701 0.000000 15 H 4.506888 5.571800 4.754859 4.291115 0.000000 16 H 2.689753 7.543953 7.459217 2.470748 4.952675 17 H 2.574541 7.649033 7.132589 4.959262 2.482737 18 H 6.137673 3.877065 2.567259 3.790369 2.354928 19 H 6.198483 4.117548 2.956739 2.708624 3.577427 20 H 6.171108 2.582080 3.149748 3.588676 3.471938 21 H 7.333519 2.586536 3.787312 3.566904 5.532819 22 H 7.267527 3.173168 3.354429 2.947320 5.357075 23 H 0.969558 9.075613 8.931619 4.543039 5.274583 24 H 9.599263 0.975601 2.277374 6.281534 6.204625 16 17 18 19 20 16 H 0.000000 17 H 4.294367 0.000000 18 H 5.535613 4.683706 0.000000 19 H 4.883824 5.427891 1.748102 0.000000 20 H 5.276847 5.199701 2.598724 3.050163 0.000000 21 H 5.614915 7.032208 4.171434 3.599438 2.336828 22 H 5.354352 6.984902 3.623754 2.477264 2.926770 23 H 2.291209 3.520620 6.678929 6.510585 6.568090 24 H 8.453554 8.401244 4.392161 4.696621 3.480285 21 22 23 24 21 H 0.000000 22 H 1.634947 0.000000 23 H 7.446015 7.362543 0.000000 24 H 3.460914 3.867438 9.982727 0.000000 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.281283 0.944929 -0.619596 2 6 0 -1.353635 -1.358041 0.049644 3 6 0 -2.633161 1.078868 -0.306849 4 6 0 -2.704537 -1.240824 0.367617 5 6 0 0.855750 -0.438978 -0.772635 6 6 0 -0.613930 -0.275067 -0.446867 7 6 0 -3.350428 -0.014680 0.189010 8 6 0 1.797706 0.247407 0.234212 9 6 0 3.219177 -0.312806 0.128103 10 7 0 1.778743 1.707876 0.061150 11 8 0 -4.679429 0.056342 0.510738 12 8 0 4.019318 0.204730 1.101088 13 8 0 3.639014 -1.080901 -0.709007 14 1 0 -0.732413 1.805292 -0.988122 15 1 0 -0.863240 -2.319469 0.187847 16 1 0 -3.132723 2.036199 -0.449804 17 1 0 -3.270393 -2.085195 0.748842 18 1 0 1.108615 -1.503019 -0.807585 19 1 0 1.081923 -0.046220 -1.773445 20 1 0 1.446803 0.043253 1.253493 21 1 0 2.343693 2.149511 0.784417 22 1 0 2.207236 1.950095 -0.832575 23 1 0 -4.993040 0.958076 0.341722 24 1 0 4.907166 -0.169869 0.948775 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3072052 0.3293994 0.3091719 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 756.6195283935 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -630.001576115 A.U. after 10 cycles Convg = 0.6386D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000419468 RMS 0.000057770 Step number 11 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.32D+00 RLast= 4.60D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00101 0.00312 0.00644 0.01281 0.01554 Eigenvalues --- 0.01919 0.01954 0.01971 0.01983 0.01990 Eigenvalues --- 0.01994 0.02007 0.02274 0.03599 0.03982 Eigenvalues --- 0.04051 0.04297 0.04393 0.05040 0.05446 Eigenvalues --- 0.05639 0.06918 0.09649 0.13042 0.15860 Eigenvalues --- 0.15912 0.15991 0.16000 0.16002 0.16015 Eigenvalues --- 0.16135 0.16903 0.18034 0.19573 0.21987 Eigenvalues --- 0.22401 0.22658 0.23193 0.24330 0.25016 Eigenvalues --- 0.25079 0.26417 0.29736 0.33890 0.34280 Eigenvalues --- 0.34313 0.34366 0.34880 0.35149 0.40259 Eigenvalues --- 0.40307 0.42996 0.43589 0.43682 0.43766 Eigenvalues --- 0.43798 0.43862 0.44024 0.44054 0.44624 Eigenvalues --- 0.44748 0.51834 0.63432 0.76722 0.82863 Eigenvalues --- 0.983501000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.41894 -0.35259 -0.11121 0.24836 -0.14119 DIIS coeff's: -0.04797 -0.01548 0.00717 -0.01238 0.00408 DIIS coeff's: 0.00226 Cosine: 0.992 > 0.500 Length: 1.137 GDIIS step was calculated using 11 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.01079365 RMS(Int)= 0.00003020 Iteration 2 RMS(Cart)= 0.00004957 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63434 0.00003 -0.00006 0.00007 0.00002 2.63436 R2 2.64804 -0.00002 0.00021 -0.00005 0.00017 2.64820 R3 2.05041 -0.00001 0.00013 -0.00011 0.00002 2.05043 R4 2.63194 -0.00000 0.00001 0.00001 0.00002 2.63196 R5 2.65001 0.00002 0.00005 -0.00001 0.00004 2.65005 R6 2.05618 -0.00001 0.00019 -0.00011 0.00008 2.05626 R7 2.64305 -0.00003 -0.00005 0.00000 -0.00005 2.64300 R8 2.05840 -0.00002 0.00028 -0.00015 0.00013 2.05853 R9 2.64055 -0.00000 -0.00001 -0.00007 -0.00008 2.64048 R10 2.05145 -0.00001 0.00018 -0.00009 0.00009 2.05154 R11 2.86152 -0.00002 0.00023 -0.00004 0.00019 2.86171 R12 2.91052 0.00001 -0.00034 0.00029 -0.00005 2.91047 R13 2.06780 0.00000 -0.00006 0.00004 -0.00003 2.06777 R14 2.07615 0.00000 0.00013 -0.00002 0.00012 2.07626 R15 2.58747 0.00042 0.00051 0.00034 0.00084 2.58832 R16 2.89423 0.00019 0.00076 0.00015 0.00091 2.89514 R17 2.77943 -0.00004 0.00012 0.00001 0.00012 2.77955 R18 2.07332 -0.00002 -0.00008 -0.00004 -0.00012 2.07320 R19 2.57362 -0.00025 0.00000 -0.00036 -0.00036 2.57326 R20 2.28882 0.00003 -0.00015 0.00017 0.00002 2.28884 R21 1.92467 -0.00002 0.00009 -0.00008 0.00001 1.92468 R22 1.92810 -0.00001 0.00006 -0.00002 0.00004 1.92813 R23 1.83220 0.00014 0.00049 0.00002 0.00051 1.83271 R24 1.84362 0.00019 0.00071 -0.00001 0.00070 1.84432 A1 2.11512 0.00000 -0.00012 0.00001 -0.00011 2.11502 A2 2.08354 -0.00001 0.00036 -0.00016 0.00021 2.08375 A3 2.08439 0.00001 -0.00025 0.00014 -0.00011 2.08428 A4 2.12642 -0.00001 0.00004 -0.00001 0.00003 2.12644 A5 2.07432 0.00001 0.00002 0.00002 0.00004 2.07436 A6 2.08244 -0.00000 -0.00006 -0.00001 -0.00007 2.08237 A7 2.09640 -0.00003 0.00012 -0.00011 0.00002 2.09642 A8 2.09412 0.00001 -0.00007 0.00002 -0.00004 2.09407 A9 2.09266 0.00002 -0.00006 0.00008 0.00003 2.09269 A10 2.08635 -0.00001 -0.00004 -0.00005 -0.00008 2.08626 A11 2.11799 0.00001 0.00011 0.00000 0.00011 2.11811 A12 2.07884 -0.00000 -0.00007 0.00004 -0.00003 2.07881 A13 1.98746 -0.00006 0.00103 -0.00032 0.00071 1.98817 A14 1.91391 0.00001 -0.00065 0.00002 -0.00063 1.91328 A15 1.93594 0.00002 -0.00001 0.00024 0.00023 1.93617 A16 1.88905 0.00004 -0.00016 0.00027 0.00011 1.88915 A17 1.88629 0.00001 -0.00013 0.00006 -0.00007 1.88621 A18 1.84519 -0.00002 -0.00017 -0.00026 -0.00043 1.84476 A19 2.05420 0.00001 -0.00002 0.00004 0.00002 2.05422 A20 2.12934 -0.00004 0.00037 -0.00022 0.00015 2.12949 A21 2.09964 0.00002 -0.00035 0.00018 -0.00017 2.09947 A22 2.08788 0.00004 0.00001 0.00012 0.00013 2.08801 A23 2.14184 -0.00001 0.00003 -0.00004 -0.00002 2.14182 A24 2.05346 -0.00003 -0.00003 -0.00007 -0.00011 2.05335 A25 1.93834 0.00002 -0.00024 0.00011 -0.00014 1.93820 A26 1.93662 -0.00002 0.00024 -0.00008 0.00015 1.93677 A27 1.90582 0.00000 0.00041 0.00008 0.00050 1.90632 A28 1.94660 -0.00001 -0.00065 -0.00037 -0.00103 1.94558 A29 1.86831 -0.00001 0.00022 -0.00000 0.00022 1.86853 A30 1.86498 0.00002 0.00006 0.00029 0.00035 1.86533 A31 1.93563 -0.00004 -0.00038 0.00000 -0.00037 1.93525 A32 2.21625 -0.00009 -0.00004 -0.00041 -0.00045 2.21580 A33 2.13071 0.00013 0.00040 0.00040 0.00079 2.13150 A34 1.91756 0.00001 0.00007 0.00005 0.00012 1.91768 A35 1.91069 0.00003 -0.00032 0.00047 0.00014 1.91083 A36 1.86100 -0.00001 0.00014 0.00004 0.00019 1.86118 A37 1.89783 -0.00003 -0.00013 -0.00012 -0.00025 1.89758 A38 1.85170 -0.00001 0.00048 -0.00026 0.00022 1.85192 D1 -0.00018 -0.00000 -0.00019 -0.00010 -0.00029 -0.00047 D2 -3.14045 -0.00000 -0.00007 -0.00017 -0.00024 -3.14069 D3 -3.12422 0.00000 0.00024 0.00008 0.00032 -3.12390 D4 0.01870 0.00000 0.00036 0.00002 0.00038 0.01907 D5 0.00181 -0.00000 0.00007 -0.00010 -0.00003 0.00178 D6 -3.13502 0.00000 -0.00083 0.00019 -0.00064 -3.13566 D7 3.12584 -0.00000 -0.00036 -0.00028 -0.00064 3.12520 D8 -0.01099 0.00000 -0.00126 0.00000 -0.00125 -0.01224 D9 0.00137 -0.00001 0.00000 -0.00038 -0.00038 0.00100 D10 3.13850 -0.00001 0.00031 -0.00051 -0.00021 3.13830 D11 -3.13570 0.00000 -0.00043 0.00033 -0.00011 -3.13580 D12 0.00143 0.00000 -0.00013 0.00019 0.00007 0.00150 D13 -0.00242 0.00000 0.00002 0.00034 0.00036 -0.00205 D14 3.13450 -0.00000 0.00091 0.00006 0.00096 3.13546 D15 3.13463 -0.00000 0.00046 -0.00037 0.00009 3.13472 D16 -0.01164 -0.00001 0.00134 -0.00065 0.00069 -0.01095 D17 -0.00092 0.00000 0.00022 0.00006 0.00028 -0.00064 D18 -3.13924 0.00000 0.00007 0.00003 0.00010 -3.13914 D19 3.13935 0.00000 0.00010 0.00013 0.00023 3.13958 D20 0.00103 0.00000 -0.00005 0.00009 0.00005 0.00108 D21 0.00034 0.00000 -0.00012 0.00017 0.00005 0.00038 D22 3.13882 0.00000 0.00001 0.00021 0.00022 3.13904 D23 -3.13689 0.00000 -0.00042 0.00030 -0.00012 -3.13701 D24 0.00159 0.00000 -0.00029 0.00034 0.00005 0.00164 D25 1.26883 -0.00002 -0.01490 -0.00103 -0.01593 1.25289 D26 -1.86788 -0.00002 -0.01582 -0.00074 -0.01656 -1.88444 D27 -2.89500 -0.00001 -0.01487 -0.00089 -0.01576 -2.91076 D28 0.25148 -0.00000 -0.01579 -0.00060 -0.01639 0.23509 D29 -0.86346 -0.00001 -0.01547 -0.00106 -0.01653 -0.87999 D30 2.28301 -0.00000 -0.01640 -0.00076 -0.01716 2.26586 D31 2.82095 0.00001 -0.00131 -0.00043 -0.00173 2.81922 D32 -1.28657 -0.00001 -0.00216 -0.00089 -0.00305 -1.28963 D33 0.76464 0.00001 -0.00169 -0.00054 -0.00223 0.76240 D34 0.68784 0.00001 -0.00105 -0.00044 -0.00149 0.68635 D35 2.86350 -0.00001 -0.00190 -0.00090 -0.00281 2.86069 D36 -1.36848 0.00000 -0.00144 -0.00055 -0.00199 -1.37046 D37 -1.30281 0.00001 -0.00071 -0.00030 -0.00100 -1.30381 D38 0.87285 -0.00001 -0.00156 -0.00076 -0.00233 0.87053 D39 2.92406 0.00000 -0.00110 -0.00041 -0.00150 2.92256 D40 -0.00711 0.00002 0.00019 0.00045 0.00064 -0.00647 D41 3.13769 0.00001 0.00005 0.00041 0.00046 3.13815 D42 -3.04242 0.00002 0.00377 0.00228 0.00606 -3.03636 D43 0.13594 0.00002 0.00438 0.00265 0.00703 0.14297 D44 1.07075 0.00004 0.00413 0.00259 0.00672 1.07747 D45 -2.03407 0.00005 0.00474 0.00295 0.00769 -2.02638 D46 -0.96347 0.00003 0.00428 0.00244 0.00672 -0.95675 D47 2.21490 0.00003 0.00488 0.00281 0.00769 2.22259 D48 3.05754 -0.00001 0.00204 -0.00055 0.00150 3.05903 D49 -1.18753 0.00001 0.00207 -0.00020 0.00187 -1.18566 D50 -1.05467 -0.00001 0.00142 -0.00074 0.00068 -1.05399 D51 0.98345 0.00001 0.00144 -0.00039 0.00105 0.98450 D52 0.98157 -0.00001 0.00137 -0.00077 0.00060 0.98218 D53 3.01970 0.00000 0.00140 -0.00042 0.00097 3.02067 D54 -3.10566 0.00002 0.00098 0.00058 0.00156 -3.10410 D55 0.00126 0.00001 0.00040 0.00022 0.00062 0.00188 Item Value Threshold Converged? Maximum Force 0.000419 0.002500 YES RMS Force 0.000058 0.001667 YES Maximum Displacement 0.039161 0.010000 NO RMS Displacement 0.010795 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.399439 0.000000 3 C 1.394041 2.775394 0.000000 4 C 2.788992 1.392773 2.416841 0.000000 5 C 2.550866 2.530239 3.833383 3.823503 0.000000 6 C 1.401367 1.402347 2.435179 2.442733 1.514351 7 C 2.419926 2.410564 1.398616 1.397279 4.335554 8 C 3.263664 3.549682 4.536372 4.750677 1.540152 9 C 4.728073 4.697219 6.028303 6.005902 2.532654 10 N 3.221135 4.393152 4.470158 5.385043 2.481308 11 O 3.690217 3.643659 2.429600 2.367402 5.704036 12 O 5.614382 5.700057 6.849852 6.922286 3.732296 13 O 5.320373 5.060714 6.644977 6.439151 2.857318 14 H 1.085041 3.386733 2.145991 3.873909 2.758026 15 H 3.388779 1.088126 3.863466 2.141603 2.722629 16 H 2.155852 3.864713 1.089325 3.404547 4.705475 17 H 3.874558 2.166128 3.395897 1.085630 4.695847 18 H 3.427481 2.608604 4.574146 3.996655 1.094219 19 H 2.816447 3.308352 4.153580 4.507348 1.098712 20 H 3.417817 3.368924 4.480689 4.446429 2.165263 21 H 4.062380 5.162174 5.203255 6.108896 3.367513 22 H 3.635958 4.945113 4.947610 5.985035 2.744937 23 H 3.834513 4.324115 2.450593 3.174174 6.116165 24 H 6.474967 6.442010 7.740897 7.714360 4.410513 6 7 8 9 10 6 C 0.000000 7 C 2.821381 0.000000 8 C 2.560508 5.156633 0.000000 9 C 3.876707 6.577808 1.532043 0.000000 10 N 3.151517 5.417551 1.470875 2.482026 0.000000 11 O 4.190262 1.369679 6.488276 7.918370 6.687592 12 O 4.907866 7.429236 2.385084 1.361711 2.894001 13 O 4.337224 7.128110 2.458733 1.211202 3.436365 14 H 2.152897 3.398894 3.199035 4.611369 2.706715 15 H 2.155141 3.390876 3.710333 4.559131 4.831458 16 H 3.418605 2.159120 5.282160 6.791759 4.943423 17 H 3.429865 2.146341 5.612607 6.763442 6.365580 18 H 2.145584 4.804496 2.150438 2.597064 3.393020 19 H 2.165499 4.847407 2.151535 2.873760 2.631300 20 H 2.691062 4.915925 1.097088 2.130000 2.074597 21 H 4.020660 6.127135 2.054120 2.693565 1.018496 22 H 3.615635 5.986977 2.050755 2.658337 1.020323 23 H 4.617587 1.915566 6.828308 8.312466 6.822257 24 H 5.695880 8.294534 3.218190 1.882601 3.756370 11 12 13 14 15 11 O 0.000000 12 O 8.720863 0.000000 13 O 8.485570 2.252869 0.000000 14 H 4.570440 5.417970 5.242149 0.000000 15 H 4.507230 5.583860 4.759911 4.291156 0.000000 16 H 2.690035 7.534477 7.457425 2.470952 4.952786 17 H 2.574613 7.658517 7.136742 4.959443 2.482939 18 H 6.137145 3.874931 2.568490 3.792585 2.350410 19 H 6.198690 4.119228 2.955538 2.719748 3.569418 20 H 6.173729 2.579359 3.152046 3.566647 3.495083 21 H 7.341603 2.588875 3.783673 3.545960 5.550869 22 H 7.272930 3.178224 3.349307 2.941341 5.363277 23 H 0.969829 9.073240 8.932209 4.543378 5.275000 24 H 9.600627 0.975970 2.278282 6.270249 6.215954 16 17 18 19 20 16 H 0.000000 17 H 4.294429 0.000000 18 H 5.536829 4.681027 0.000000 19 H 4.889987 5.422633 1.747858 0.000000 20 H 5.263159 5.216647 2.599934 3.050242 0.000000 21 H 5.606101 7.050252 4.171369 3.598589 2.337480 22 H 5.354256 6.992318 3.622406 2.475613 2.927077 23 H 2.291270 3.520905 6.678988 6.512551 6.565692 24 H 8.445796 8.410373 4.391138 4.698617 3.479226 21 22 23 24 21 H 0.000000 22 H 1.635079 0.000000 23 H 7.449543 7.366663 0.000000 24 H 3.461427 3.870679 9.981194 0.000000 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.277371 0.945166 -0.610153 2 6 0 -1.358530 -1.361383 0.046011 3 6 0 -2.629446 1.081634 -0.299317 4 6 0 -2.709790 -1.241697 0.361588 5 6 0 0.855371 -0.445373 -0.767426 6 6 0 -0.614314 -0.278039 -0.442952 7 6 0 -3.351248 -0.012472 0.188596 8 6 0 1.798481 0.250788 0.231559 9 6 0 3.219436 -0.313154 0.131491 10 7 0 1.783336 1.709193 0.041037 11 8 0 -4.681121 0.060990 0.508068 12 8 0 4.018160 0.208359 1.103252 13 8 0 3.639137 -1.086098 -0.701227 14 1 0 -0.724716 1.805871 -0.972194 15 1 0 -0.871433 -2.325149 0.179832 16 1 0 -3.125623 2.041478 -0.437651 17 1 0 -3.279290 -2.086378 0.736790 18 1 0 1.107462 -1.509882 -0.791630 19 1 0 1.081456 -0.063429 -1.772499 20 1 0 1.447475 0.059410 1.253210 21 1 0 2.350165 2.158010 0.758395 22 1 0 2.211286 1.939646 -0.856075 23 1 0 -4.991470 0.964879 0.343035 24 1 0 4.906400 -0.167656 0.954394 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3068149 0.3293979 0.3089198 217 basis functions, 408 primitive gaussians, 217 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 756.5565957131 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -630.001577238 A.U. after 10 cycles Convg = 0.6324D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000178242 RMS 0.000029908 Step number 12 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.92D-01 RLast= 4.44D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00103 0.00308 0.00645 0.01048 0.01553 Eigenvalues --- 0.01918 0.01958 0.01971 0.01983 0.01991 Eigenvalues --- 0.01996 0.02007 0.02274 0.03577 0.03960 Eigenvalues --- 0.04050 0.04297 0.04353 0.05047 0.05440 Eigenvalues --- 0.05637 0.06924 0.09684 0.13059 0.15794 Eigenvalues --- 0.15883 0.15993 0.16001 0.16003 0.16009 Eigenvalues --- 0.16152 0.16950 0.18023 0.19554 0.21983 Eigenvalues --- 0.22493 0.22552 0.23190 0.24141 0.25025 Eigenvalues --- 0.25077 0.26292 0.29628 0.33512 0.34194 Eigenvalues --- 0.34299 0.34320 0.34414 0.35525 0.40289 Eigenvalues --- 0.40319 0.43467 0.43560 0.43687 0.43769 Eigenvalues --- 0.43857 0.43895 0.44038 0.44053 0.44705 Eigenvalues --- 0.45080 0.51153 0.62319 0.76726 0.82284 Eigenvalues --- 0.988381000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.18600 -0.08993 -0.14457 -0.00492 0.11628 DIIS coeff's: -0.07004 0.00055 0.00430 0.00166 0.00281 DIIS coeff's: -0.00429 0.00216 Cosine: 0.973 > 0.500 Length: 1.140 GDIIS step was calculated using 12 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.00120016 RMS(Int)= 0.00000192 Iteration 2 RMS(Cart)= 0.00000197 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63436 0.00004 0.00002 0.00008 0.00010 2.63446 R2 2.64820 0.00000 -0.00003 0.00001 -0.00002 2.64818 R3 2.05043 -0.00005 0.00001 -0.00002 -0.00001 2.05042 R4 2.63196 -0.00000 -0.00001 -0.00002 -0.00002 2.63194 R5 2.65005 0.00000 0.00006 -0.00003 0.00003 2.65008 R6 2.05626 -0.00005 -0.00001 -0.00001 -0.00002 2.05624 R7 2.64300 -0.00003 -0.00007 -0.00003 -0.00010 2.64290 R8 2.05853 -0.00006 -0.00001 -0.00005 -0.00005 2.05847 R9 2.64048 -0.00001 0.00002 -0.00004 -0.00002 2.64046 R10 2.05154 -0.00005 -0.00002 -0.00001 -0.00003 2.05151 R11 2.86171 0.00002 -0.00003 0.00011 0.00009 2.86179 R12 2.91047 -0.00000 -0.00007 0.00005 -0.00002 2.91045 R13 2.06777 0.00001 -0.00001 0.00005 0.00004 2.06782 R14 2.07626 -0.00001 0.00001 -0.00002 -0.00001 2.07625 R15 2.58832 0.00010 0.00024 0.00021 0.00045 2.58876 R16 2.89514 -0.00001 0.00042 -0.00004 0.00038 2.89552 R17 2.77955 -0.00004 -0.00009 -0.00003 -0.00012 2.77943 R18 2.07320 -0.00002 -0.00002 -0.00005 -0.00007 2.07313 R19 2.57326 -0.00018 -0.00037 -0.00008 -0.00045 2.57281 R20 2.28884 -0.00001 -0.00006 0.00010 0.00004 2.28888 R21 1.92468 -0.00001 0.00001 -0.00002 -0.00001 1.92467 R22 1.92813 -0.00001 0.00001 -0.00003 -0.00003 1.92810 R23 1.83271 -0.00011 0.00012 -0.00003 0.00009 1.83280 R24 1.84432 -0.00013 0.00023 -0.00007 0.00016 1.84448 A1 2.11502 0.00000 0.00002 0.00000 0.00003 2.11504 A2 2.08375 0.00000 -0.00001 0.00004 0.00004 2.08379 A3 2.08428 -0.00000 -0.00001 -0.00005 -0.00006 2.08422 A4 2.12644 -0.00000 -0.00004 0.00002 -0.00001 2.12643 A5 2.07436 0.00000 0.00005 -0.00002 0.00003 2.07439 A6 2.08237 0.00000 -0.00002 0.00000 -0.00002 2.08235 A7 2.09642 -0.00002 -0.00007 -0.00003 -0.00009 2.09633 A8 2.09407 0.00000 0.00002 -0.00001 0.00001 2.09409 A9 2.09269 0.00001 0.00004 0.00004 0.00008 2.09277 A10 2.08626 -0.00000 -0.00003 0.00001 -0.00003 2.08624 A11 2.11811 -0.00000 0.00007 -0.00003 0.00004 2.11815 A12 2.07881 0.00000 -0.00004 0.00002 -0.00002 2.07879 A13 1.98817 -0.00000 0.00001 0.00007 0.00008 1.98825 A14 1.91328 0.00001 -0.00004 0.00010 0.00005 1.91333 A15 1.93617 0.00000 -0.00000 0.00003 0.00003 1.93620 A16 1.88915 -0.00001 0.00006 -0.00011 -0.00005 1.88910 A17 1.88621 0.00000 0.00000 0.00000 0.00000 1.88622 A18 1.84476 -0.00000 -0.00002 -0.00011 -0.00013 1.84463 A19 2.05422 -0.00000 0.00002 -0.00002 -0.00000 2.05422 A20 2.12949 0.00002 -0.00003 0.00011 0.00009 2.12958 A21 2.09947 -0.00002 0.00000 -0.00009 -0.00008 2.09938 A22 2.08801 0.00002 0.00009 0.00002 0.00011 2.08812 A23 2.14182 -0.00000 -0.00001 0.00003 0.00002 2.14184 A24 2.05335 -0.00002 -0.00008 -0.00004 -0.00013 2.05322 A25 1.93820 -0.00000 -0.00011 0.00005 -0.00006 1.93815 A26 1.93677 0.00002 -0.00004 0.00007 0.00003 1.93680 A27 1.90632 -0.00001 0.00010 0.00003 0.00013 1.90645 A28 1.94558 -0.00003 -0.00005 -0.00031 -0.00036 1.94521 A29 1.86853 0.00001 -0.00000 0.00022 0.00022 1.86875 A30 1.86533 -0.00000 0.00012 -0.00006 0.00006 1.86539 A31 1.93525 0.00004 -0.00004 0.00010 0.00006 1.93531 A32 2.21580 0.00000 -0.00015 -0.00009 -0.00024 2.21556 A33 2.13150 -0.00004 0.00018 -0.00002 0.00016 2.13166 A34 1.91768 0.00001 0.00013 0.00008 0.00021 1.91789 A35 1.91083 -0.00000 -0.00004 0.00009 0.00005 1.91088 A36 1.86118 0.00001 0.00005 0.00015 0.00020 1.86138 A37 1.89758 -0.00003 -0.00014 -0.00008 -0.00022 1.89737 A38 1.85192 -0.00001 0.00023 -0.00007 0.00016 1.85208 D1 -0.00047 -0.00000 -0.00001 -0.00002 -0.00003 -0.00050 D2 -3.14069 -0.00000 -0.00002 -0.00007 -0.00009 -3.14077 D3 -3.12390 -0.00000 -0.00012 0.00003 -0.00009 -3.12399 D4 0.01907 -0.00000 -0.00013 -0.00002 -0.00015 0.01892 D5 0.00178 0.00000 -0.00000 0.00012 0.00012 0.00190 D6 -3.13566 -0.00000 0.00005 -0.00014 -0.00009 -3.13575 D7 3.12520 0.00000 0.00011 0.00008 0.00019 3.12539 D8 -0.01224 0.00000 0.00016 -0.00019 -0.00003 -0.01226 D9 0.00100 0.00000 -0.00001 0.00010 0.00009 0.00109 D10 3.13830 0.00000 -0.00002 0.00017 0.00016 3.13845 D11 -3.13580 -0.00000 -0.00001 -0.00010 -0.00011 -3.13591 D12 0.00150 -0.00000 -0.00001 -0.00003 -0.00004 0.00146 D13 -0.00205 -0.00000 0.00001 -0.00016 -0.00015 -0.00221 D14 3.13546 -0.00000 -0.00004 0.00010 0.00006 3.13551 D15 3.13472 0.00000 0.00001 0.00004 0.00005 3.13477 D16 -0.01095 0.00000 -0.00004 0.00030 0.00025 -0.01069 D17 -0.00064 -0.00000 0.00001 -0.00005 -0.00004 -0.00068 D18 -3.13914 -0.00000 0.00000 -0.00009 -0.00009 -3.13923 D19 3.13958 -0.00000 0.00002 0.00000 0.00002 3.13959 D20 0.00108 -0.00000 0.00001 -0.00004 -0.00003 0.00105 D21 0.00038 0.00000 0.00000 0.00001 0.00001 0.00039 D22 3.13904 0.00000 0.00001 0.00005 0.00006 3.13909 D23 -3.13701 -0.00000 0.00001 -0.00007 -0.00006 -3.13707 D24 0.00164 -0.00000 0.00001 -0.00002 -0.00001 0.00163 D25 1.25289 0.00002 0.00028 0.00025 0.00053 1.25342 D26 -1.88444 0.00002 0.00033 -0.00002 0.00031 -1.88413 D27 -2.91076 0.00001 0.00033 0.00023 0.00055 -2.91021 D28 0.23509 0.00001 0.00038 -0.00004 0.00034 0.23543 D29 -0.87999 0.00001 0.00027 0.00017 0.00044 -0.87955 D30 2.26586 0.00001 0.00033 -0.00010 0.00023 2.26609 D31 2.81922 0.00001 -0.00040 0.00080 0.00040 2.81963 D32 -1.28963 -0.00001 -0.00058 0.00049 -0.00009 -1.28971 D33 0.76240 -0.00000 -0.00039 0.00048 0.00009 0.76250 D34 0.68635 0.00001 -0.00039 0.00071 0.00032 0.68668 D35 2.86069 -0.00001 -0.00057 0.00040 -0.00017 2.86053 D36 -1.37046 -0.00001 -0.00038 0.00039 0.00001 -1.37045 D37 -1.30381 0.00002 -0.00039 0.00089 0.00050 -1.30331 D38 0.87053 -0.00000 -0.00057 0.00058 0.00001 0.87053 D39 2.92256 0.00000 -0.00039 0.00057 0.00019 2.92274 D40 -0.00647 0.00001 0.00023 0.00043 0.00066 -0.00581 D41 3.13815 0.00001 0.00023 0.00039 0.00061 3.13877 D42 -3.03636 0.00003 0.00081 0.00244 0.00325 -3.03311 D43 0.14297 0.00004 0.00098 0.00287 0.00385 0.14682 D44 1.07747 0.00002 0.00098 0.00254 0.00352 1.08099 D45 -2.02638 0.00003 0.00115 0.00296 0.00411 -2.02226 D46 -0.95675 0.00003 0.00087 0.00264 0.00351 -0.95323 D47 2.22259 0.00004 0.00104 0.00307 0.00411 2.22670 D48 3.05903 -0.00001 0.00029 -0.00046 -0.00017 3.05886 D49 -1.18566 0.00001 0.00040 -0.00018 0.00022 -1.18544 D50 -1.05399 -0.00001 0.00007 -0.00056 -0.00049 -1.05448 D51 0.98450 -0.00000 0.00018 -0.00028 -0.00010 0.98441 D52 0.98218 -0.00001 0.00011 -0.00050 -0.00039 0.98178 D53 3.02067 0.00000 0.00022 -0.00022 0.00000 3.02067 D54 -3.10410 0.00001 0.00033 0.00052 0.00085 -3.10325 D55 0.00188 0.00001 0.00015 0.00012 0.00027 0.00216 Item Value Threshold Converged? Maximum Force 0.000178 0.002500 YES RMS Force 0.000030 0.001667 YES Maximum Displacement 0.008486 0.010000 YES RMS Displacement 0.001200 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.394 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4014 -DE/DX = 0.0 ! ! R3 R(1,14) 1.085 -DE/DX = 0.0 ! ! R4 R(2,4) 1.3928 -DE/DX = 0.0 ! ! R5 R(2,6) 1.4023 -DE/DX = 0.0 ! ! R6 R(2,15) 1.0881 -DE/DX = 0.0 ! ! R7 R(3,7) 1.3986 -DE/DX = 0.0 ! ! R8 R(3,16) 1.0893 -DE/DX = -0.0001 ! ! R9 R(4,7) 1.3973 -DE/DX = 0.0 ! ! R10 R(4,17) 1.0856 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5144 -DE/DX = 0.0 ! ! R12 R(5,8) 1.5402 -DE/DX = 0.0 ! ! R13 R(5,18) 1.0942 -DE/DX = 0.0 ! ! R14 R(5,19) 1.0987 -DE/DX = 0.0 ! ! R15 R(7,11) 1.3697 -DE/DX = 0.0001 ! ! R16 R(8,9) 1.532 -DE/DX = 0.0 ! ! R17 R(8,10) 1.4709 -DE/DX = 0.0 ! ! R18 R(8,20) 1.0971 -DE/DX = 0.0 ! ! R19 R(9,12) 1.3617 -DE/DX = -0.0002 ! ! R20 R(9,13) 1.2112 -DE/DX = 0.0 ! ! R21 R(10,21) 1.0185 -DE/DX = 0.0 ! ! R22 R(10,22) 1.0203 -DE/DX = 0.0 ! ! R23 R(11,23) 0.9698 -DE/DX = -0.0001 ! ! R24 R(12,24) 0.976 -DE/DX = -0.0001 ! ! A1 A(3,1,6) 121.1815 -DE/DX = 0.0 ! ! A2 A(3,1,14) 119.39 -DE/DX = 0.0 ! ! A3 A(6,1,14) 119.4204 -DE/DX = 0.0 ! ! A4 A(4,2,6) 121.8362 -DE/DX = 0.0 ! ! A5 A(4,2,15) 118.8522 -DE/DX = 0.0 ! ! A6 A(6,2,15) 119.311 -DE/DX = 0.0 ! ! A7 A(1,3,7) 120.116 -DE/DX = 0.0 ! ! A8 A(1,3,16) 119.9816 -DE/DX = 0.0 ! ! A9 A(7,3,16) 119.9023 -DE/DX = 0.0 ! ! A10 A(2,4,7) 119.5339 -DE/DX = 0.0 ! ! A11 A(2,4,17) 121.3585 -DE/DX = 0.0 ! ! A12 A(7,4,17) 119.1071 -DE/DX = 0.0 ! ! A13 A(6,5,8) 113.9139 -DE/DX = 0.0 ! ! A14 A(6,5,18) 109.6229 -DE/DX = 0.0 ! ! A15 A(6,5,19) 110.9342 -DE/DX = 0.0 ! ! A16 A(8,5,18) 108.2405 -DE/DX = 0.0 ! ! A17 A(8,5,19) 108.072 -DE/DX = 0.0 ! ! A18 A(18,5,19) 105.6969 -DE/DX = 0.0 ! ! A19 A(1,6,2) 117.698 -DE/DX = 0.0 ! ! A20 A(1,6,5) 122.0109 -DE/DX = 0.0 ! ! A21 A(2,6,5) 120.2906 -DE/DX = 0.0 ! ! A22 A(3,7,4) 119.6341 -DE/DX = 0.0 ! ! A23 A(3,7,11) 122.7175 -DE/DX = 0.0 ! ! A24 A(4,7,11) 117.6482 -DE/DX = 0.0 ! ! A25 A(5,8,9) 111.0509 -DE/DX = 0.0 ! ! A26 A(5,8,10) 110.9685 -DE/DX = 0.0 ! ! A27 A(5,8,20) 109.2239 -DE/DX = 0.0 ! ! A28 A(9,8,10) 111.4733 -DE/DX = 0.0 ! ! A29 A(9,8,20) 107.0591 -DE/DX = 0.0 ! ! A30 A(10,8,20) 106.8754 -DE/DX = 0.0 ! ! A31 A(8,9,12) 110.8817 -DE/DX = 0.0 ! ! A32 A(8,9,13) 126.9561 -DE/DX = 0.0 ! ! A33 A(12,9,13) 122.1262 -DE/DX = 0.0 ! ! A34 A(8,10,21) 109.8749 -DE/DX = 0.0 ! ! A35 A(8,10,22) 109.4823 -DE/DX = 0.0 ! ! A36 A(21,10,22) 106.6379 -DE/DX = 0.0 ! ! A37 A(7,11,23) 108.7234 -DE/DX = 0.0 ! ! A38 A(9,12,24) 106.1072 -DE/DX = 0.0 ! ! D1 D(6,1,3,7) -0.0272 -DE/DX = 0.0 ! ! D2 D(6,1,3,16) -179.9481 -DE/DX = 0.0 ! ! D3 D(14,1,3,7) -178.9863 -DE/DX = 0.0 ! ! D4 D(14,1,3,16) 1.0928 -DE/DX = 0.0 ! ! D5 D(3,1,6,2) 0.1021 -DE/DX = 0.0 ! ! D6 D(3,1,6,5) -179.6598 -DE/DX = 0.0 ! ! D7 D(14,1,6,2) 179.0609 -DE/DX = 0.0 ! ! D8 D(14,1,6,5) -0.701 -DE/DX = 0.0 ! ! D9 D(6,2,4,7) 0.0571 -DE/DX = 0.0 ! ! D10 D(6,2,4,17) 179.8111 -DE/DX = 0.0 ! ! D11 D(15,2,4,7) -179.6683 -DE/DX = 0.0 ! ! D12 D(15,2,4,17) 0.0857 -DE/DX = 0.0 ! ! D13 D(4,2,6,1) -0.1177 -DE/DX = 0.0 ! ! D14 D(4,2,6,5) 179.6485 -DE/DX = 0.0 ! ! D15 D(15,2,6,1) 179.6065 -DE/DX = 0.0 ! ! D16 D(15,2,6,5) -0.6273 -DE/DX = 0.0 ! ! D17 D(1,3,7,4) -0.0366 -DE/DX = 0.0 ! ! D18 D(1,3,7,11) -179.8593 -DE/DX = 0.0 ! ! D19 D(16,3,7,4) 179.8844 -DE/DX = 0.0 ! ! D20 D(16,3,7,11) 0.0617 -DE/DX = 0.0 ! ! D21 D(2,4,7,3) 0.022 -DE/DX = 0.0 ! ! D22 D(2,4,7,11) 179.8536 -DE/DX = 0.0 ! ! D23 D(17,4,7,3) -179.7376 -DE/DX = 0.0 ! ! D24 D(17,4,7,11) 0.094 -DE/DX = 0.0 ! ! D25 D(8,5,6,1) 71.7855 -DE/DX = 0.0 ! ! D26 D(8,5,6,2) -107.9704 -DE/DX = 0.0 ! ! D27 D(18,5,6,1) -166.7743 -DE/DX = 0.0 ! ! D28 D(18,5,6,2) 13.4698 -DE/DX = 0.0 ! ! D29 D(19,5,6,1) -50.42 -DE/DX = 0.0 ! ! D30 D(19,5,6,2) 129.8241 -DE/DX = 0.0 ! ! D31 D(6,5,8,9) 161.5294 -DE/DX = 0.0 ! ! D32 D(6,5,8,10) -73.8901 -DE/DX = 0.0 ! ! D33 D(6,5,8,20) 43.6826 -DE/DX = 0.0 ! ! D34 D(18,5,8,9) 39.3251 -DE/DX = 0.0 ! ! D35 D(18,5,8,10) 163.9056 -DE/DX = 0.0 ! ! D36 D(18,5,8,20) -78.5218 -DE/DX = 0.0 ! ! D37 D(19,5,8,9) -74.7031 -DE/DX = 0.0 ! ! D38 D(19,5,8,10) 49.8774 -DE/DX = 0.0 ! ! D39 D(19,5,8,20) 167.4501 -DE/DX = 0.0 ! ! D40 D(3,7,11,23) -0.371 -DE/DX = 0.0 ! ! D41 D(4,7,11,23) 179.803 -DE/DX = 0.0 ! ! D42 D(5,8,9,12) -173.9708 -DE/DX = 0.0 ! ! D43 D(5,8,9,13) 8.1917 -DE/DX = 0.0 ! ! D44 D(10,8,9,12) 61.7345 -DE/DX = 0.0 ! ! D45 D(10,8,9,13) -116.103 -DE/DX = 0.0 ! ! D46 D(20,8,9,12) -54.8175 -DE/DX = 0.0 ! ! D47 D(20,8,9,13) 127.345 -DE/DX = 0.0 ! ! D48 D(5,8,10,21) 175.2696 -DE/DX = 0.0 ! ! D49 D(5,8,10,22) -67.9331 -DE/DX = 0.0 ! ! D50 D(9,8,10,21) -60.3894 -DE/DX = 0.0 ! ! D51 D(9,8,10,22) 56.4079 -DE/DX = 0.0 ! ! D52 D(20,8,10,21) 56.2745 -DE/DX = 0.0 ! ! D53 D(20,8,10,22) 173.0718 -DE/DX = 0.0 ! ! D54 D(8,9,12,24) -177.8517 -DE/DX = 0.0 ! ! D55 D(13,9,12,24) 0.1079 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.399439 0.000000 3 C 1.394041 2.775394 0.000000 4 C 2.788992 1.392773 2.416841 0.000000 5 C 2.550866 2.530239 3.833383 3.823503 0.000000 6 C 1.401367 1.402347 2.435179 2.442733 1.514351 7 C 2.419926 2.410564 1.398616 1.397279 4.335554 8 C 3.263664 3.549682 4.536372 4.750677 1.540152 9 C 4.728073 4.697219 6.028303 6.005902 2.532654 10 N 3.221135 4.393152 4.470158 5.385043 2.481308 11 O 3.690217 3.643659 2.429600 2.367402 5.704036 12 O 5.614382 5.700057 6.849852 6.922286 3.732296 13 O 5.320373 5.060714 6.644977 6.439151 2.857318 14 H 1.085041 3.386733 2.145991 3.873909 2.758026 15 H 3.388779 1.088126 3.863466 2.141603 2.722629 16 H 2.155852 3.864713 1.089325 3.404547 4.705475 17 H 3.874558 2.166128 3.395897 1.085630 4.695847 18 H 3.427481 2.608604 4.574146 3.996655 1.094219 19 H 2.816447 3.308352 4.153580 4.507348 1.098712 20 H 3.417817 3.368924 4.480689 4.446429 2.165263 21 H 4.062380 5.162174 5.203255 6.108896 3.367513 22 H 3.635958 4.945113 4.947610 5.985035 2.744937 23 H 3.834513 4.324115 2.450593 3.174174 6.116165 24 H 6.474967 6.442010 7.740897 7.714360 4.410513 6 7 8 9 10 6 C 0.000000 7 C 2.821381 0.000000 8 C 2.560508 5.156633 0.000000 9 C 3.876707 6.577808 1.532043 0.000000 10 N 3.151517 5.417551 1.470875 2.482026 0.000000 11 O 4.190262 1.369679 6.488276 7.918370 6.687592 12 O 4.907866 7.429236 2.385084 1.361711 2.894001 13 O 4.337224 7.128110 2.458733 1.211202 3.436365 14 H 2.152897 3.398894 3.199035 4.611369 2.706715 15 H 2.155141 3.390876 3.710333 4.559131 4.831458 16 H 3.418605 2.159120 5.282160 6.791759 4.943423 17 H 3.429865 2.146341 5.612607 6.763442 6.365580 18 H 2.145584 4.804496 2.150438 2.597064 3.393020 19 H 2.165499 4.847407 2.151535 2.873760 2.631300 20 H 2.691062 4.915925 1.097088 2.130000 2.074597 21 H 4.020660 6.127135 2.054120 2.693565 1.018496 22 H 3.615635 5.986977 2.050755 2.658337 1.020323 23 H 4.617587 1.915566 6.828308 8.312466 6.822257 24 H 5.695880 8.294534 3.218190 1.882601 3.756370 11 12 13 14 15 11 O 0.000000 12 O 8.720863 0.000000 13 O 8.485570 2.252869 0.000000 14 H 4.570440 5.417970 5.242149 0.000000 15 H 4.507230 5.583860 4.759911 4.291156 0.000000 16 H 2.690035 7.534477 7.457425 2.470952 4.952786 17 H 2.574613 7.658517 7.136742 4.959443 2.482939 18 H 6.137145 3.874931 2.568490 3.792585 2.350410 19 H 6.198690 4.119228 2.955538 2.719748 3.569418 20 H 6.173729 2.579359 3.152046 3.566647 3.495083 21 H 7.341603 2.588875 3.783673 3.545960 5.550869 22 H 7.272930 3.178224 3.349307 2.941341 5.363277 23 H 0.969829 9.073240 8.932209 4.543378 5.275000 24 H 9.600627 0.975970 2.278282 6.270249 6.215954 16 17 18 19 20 16 H 0.000000 17 H 4.294429 0.000000 18 H 5.536829 4.681027 0.000000 19 H 4.889987 5.422633 1.747858 0.000000 20 H 5.263159 5.216647 2.599934 3.050242 0.000000 21 H 5.606101 7.050252 4.171369 3.598589 2.337480 22 H 5.354256 6.992318 3.622406 2.475613 2.927077 23 H 2.291270 3.520905 6.678988 6.512551 6.565692 24 H 8.445796 8.410373 4.391138 4.698617 3.479226 21 22 23 24 21 H 0.000000 22 H 1.635079 0.000000 23 H 7.449543 7.366663 0.000000 24 H 3.461427 3.870679 9.981194 0.000000 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.277371 0.945166 -0.610153 2 6 0 -1.358530 -1.361383 0.046011 3 6 0 -2.629446 1.081634 -0.299317 4 6 0 -2.709790 -1.241697 0.361588 5 6 0 0.855371 -0.445373 -0.767426 6 6 0 -0.614314 -0.278039 -0.442952 7 6 0 -3.351248 -0.012472 0.188596 8 6 0 1.798481 0.250788 0.231559 9 6 0 3.219436 -0.313154 0.131491 10 7 0 1.783336 1.709193 0.041037 11 8 0 -4.681121 0.060990 0.508068 12 8 0 4.018160 0.208359 1.103252 13 8 0 3.639137 -1.086098 -0.701227 14 1 0 -0.724716 1.805871 -0.972194 15 1 0 -0.871433 -2.325149 0.179832 16 1 0 -3.125623 2.041478 -0.437651 17 1 0 -3.279290 -2.086378 0.736790 18 1 0 1.107462 -1.509882 -0.791630 19 1 0 1.081456 -0.063429 -1.772499 20 1 0 1.447475 0.059410 1.253210 21 1 0 2.350165 2.158010 0.758395 22 1 0 2.211286 1.939646 -0.856075 23 1 0 -4.991470 0.964879 0.343035 24 1 0 4.906400 -0.167656 0.954394 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3068149 0.3293979 0.3089198 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20194 -19.17337 -19.14644 -14.33084 -10.32133 Alpha occ. eigenvalues -- -10.24218 -10.23417 -10.18791 -10.18358 -10.18303 Alpha occ. eigenvalues -- -10.18292 -10.18099 -10.17765 -1.10932 -1.05288 Alpha occ. eigenvalues -- -1.01964 -0.90165 -0.84409 -0.77144 -0.73941 Alpha occ. eigenvalues -- -0.71983 -0.66658 -0.61458 -0.59753 -0.57261 Alpha occ. eigenvalues -- -0.53653 -0.51862 -0.50148 -0.48338 -0.46906 Alpha occ. eigenvalues -- -0.46072 -0.45408 -0.43010 -0.41912 -0.41349 Alpha occ. eigenvalues -- -0.40811 -0.39712 -0.38578 -0.36977 -0.35942 Alpha occ. eigenvalues -- -0.34436 -0.32914 -0.32474 -0.31796 -0.29816 Alpha occ. eigenvalues -- -0.24729 -0.24032 -0.21021 Alpha virt. eigenvalues -- -0.00112 0.00589 0.01977 0.06517 0.07191 Alpha virt. eigenvalues -- 0.09217 0.10719 0.12248 0.13525 0.14491 Alpha virt. eigenvalues -- 0.16483 0.17362 0.18007 0.18890 0.20606 Alpha virt. eigenvalues -- 0.21902 0.23445 0.25070 0.26085 0.27172 Alpha virt. eigenvalues -- 0.31651 0.32668 0.34770 0.35775 0.36719 Alpha virt. eigenvalues -- 0.38584 0.50109 0.51451 0.52874 0.53419 Alpha virt. eigenvalues -- 0.53871 0.55249 0.55699 0.57285 0.57667 Alpha virt. eigenvalues -- 0.59985 0.60831 0.61489 0.62204 0.62364 Alpha virt. eigenvalues -- 0.64827 0.65747 0.66392 0.67427 0.68647 Alpha virt. eigenvalues -- 0.69746 0.71233 0.74322 0.75804 0.76066 Alpha virt. eigenvalues -- 0.77791 0.79721 0.82572 0.83179 0.84315 Alpha virt. eigenvalues -- 0.84534 0.86322 0.87180 0.88590 0.89370 Alpha virt. eigenvalues -- 0.90011 0.91503 0.91823 0.93808 0.94885 Alpha virt. eigenvalues -- 0.96356 0.96712 0.97405 0.98876 0.99229 Alpha virt. eigenvalues -- 1.01976 1.02510 1.05391 1.06691 1.10781 Alpha virt. eigenvalues -- 1.11608 1.14547 1.17328 1.20156 1.21441 Alpha virt. eigenvalues -- 1.25017 1.25783 1.27970 1.31304 1.37002 Alpha virt. eigenvalues -- 1.37461 1.41290 1.42149 1.45127 1.46284 Alpha virt. eigenvalues -- 1.47277 1.49854 1.52363 1.54182 1.58180 Alpha virt. eigenvalues -- 1.61892 1.65346 1.68724 1.71684 1.73146 Alpha virt. eigenvalues -- 1.73811 1.76311 1.78020 1.79525 1.80458 Alpha virt. eigenvalues -- 1.82225 1.84728 1.84847 1.87484 1.90590 Alpha virt. eigenvalues -- 1.91751 1.94234 1.95413 1.95612 1.98521 Alpha virt. eigenvalues -- 2.00550 2.01572 2.03819 2.05774 2.07485 Alpha virt. eigenvalues -- 2.11143 2.12031 2.14594 2.14866 2.18905 Alpha virt. eigenvalues -- 2.26968 2.28395 2.30145 2.32427 2.32983 Alpha virt. eigenvalues -- 2.35688 2.38829 2.39282 2.40861 2.43213 Alpha virt. eigenvalues -- 2.49367 2.49889 2.52314 2.58722 2.61299 Alpha virt. eigenvalues -- 2.61816 2.64711 2.66460 2.67075 2.68641 Alpha virt. eigenvalues -- 2.75938 2.79464 2.79666 2.85090 2.90416 Alpha virt. eigenvalues -- 2.91479 2.97112 2.98583 3.09965 3.13017 Alpha virt. eigenvalues -- 3.42457 3.80069 3.84642 3.94433 4.09492 Alpha virt. eigenvalues -- 4.11261 4.12386 4.20951 4.30079 4.33545 Alpha virt. eigenvalues -- 4.37087 4.49891 4.62073 4.76072 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.165751 2 C -0.196181 3 C -0.197308 4 C -0.158660 5 C -0.352000 6 C 0.162275 7 C 0.349243 8 C -0.050782 9 C 0.566940 10 N -0.703871 11 O -0.645325 12 O -0.578879 13 O -0.461737 14 H 0.140738 15 H 0.123649 16 H 0.114608 17 H 0.136120 18 H 0.164624 19 H 0.148888 20 H 0.172738 21 H 0.316166 22 H 0.299923 23 H 0.405608 24 H 0.408972 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.025013 2 C -0.072532 3 C -0.082700 4 C -0.022540 5 C -0.038488 6 C 0.162275 7 C 0.349243 8 C 0.121957 9 C 0.566940 10 N -0.087782 11 O -0.239716 12 O -0.169907 13 O -0.461737 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 3404.8774 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3009 Y= 2.2608 Z= 0.5643 Tot= 2.6687 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C9H11N1O3\MILO\21-Dec-2006\0\\ #T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\L_tyrosine_3382\\0,1\C,1.2245001936 ,-1.0856924977,-0.4681588604\C,1.1297552493,1.2733389976,-0.8962954592 \C,2.6172906303,-1.0359928308,-0.5000172579\C,2.5204939855,1.340152925 7,-0.9309253022\C,-1.0608946121,0.0363186485,-0.626212386\C,0.45265516 25,0.067375562,-0.6644229722\C,3.2710475184,0.1785811672,-0.731400675\ C,-1.6457805574,-0.1664779186,0.784053348\C,-3.1167620248,0.2585647649 ,0.8360979385\N,-1.4708577066,-1.5566730657,1.2315269505\O,4.635604234 4,0.2879832296,-0.7765201239\O,-3.5930529254,0.2036507162,2.1106126243 \O,-3.8183162346,0.5700366074,-0.1008210209\H,0.729775242,-2.031103120 1,-0.2712830633\H,0.5561375597,2.1836510441,-1.0585055687\H,3.19808756 65,-1.9445720096,-0.3457867883\H,3.0366805017,2.2774856053,-1.11409345 14\H,-1.4579693831,0.9724516403,-1.030319425\H,-1.4537608726,-0.758103 712,-1.2756096285\H,-1.1021459261,0.4677941126,1.4952236645\H,-1.79157 88396,-1.6538001148,2.1933166392\H,-2.0549104174,-2.1724898296,0.66521 27071\H,5.0234224642,-0.5869966673,-0.6197555904\H,-4.535447815,0.4520 171712,2.0584297744\\Version=IA64L-G03RevC.02\State=1-A\HF=-630.001577 2\RMSD=6.324e-09\RMSF=5.345e-05\Dipole=-0.3186756,-0.7105125,0.7042604 \PG=C01 [X(C9H11N1O3)]\\@ IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 7 minutes 7.4 seconds. File lengths (MBytes): RWF= 45 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 21 04:56:43 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-21513.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 23096. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 21-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- --------------- L_tyrosine_3382 --------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,1.2245001936,-1.0856924977,-0.4681588604 C,0,1.1297552493,1.2733389976,-0.8962954592 C,0,2.6172906303,-1.0359928308,-0.5000172579 C,0,2.5204939855,1.3401529257,-0.9309253022 C,0,-1.0608946121,0.0363186485,-0.626212386 C,0,0.4526551625,0.067375562,-0.6644229722 C,0,3.2710475184,0.1785811672,-0.731400675 C,0,-1.6457805574,-0.1664779186,0.784053348 C,0,-3.1167620248,0.2585647649,0.8360979385 N,0,-1.4708577066,-1.5566730657,1.2315269505 O,0,4.6356042344,0.2879832296,-0.7765201239 O,0,-3.5930529254,0.2036507162,2.1106126243 O,0,-3.8183162346,0.5700366074,-0.1008210209 H,0,0.729775242,-2.0311031201,-0.2712830633 H,0,0.5561375597,2.1836510441,-1.0585055687 H,0,3.1980875665,-1.9445720096,-0.3457867883 H,0,3.0366805017,2.2774856053,-1.1140934514 H,0,-1.4579693831,0.9724516403,-1.030319425 H,0,-1.4537608726,-0.758103712,-1.2756096285 H,0,-1.1021459261,0.4677941126,1.4952236645 H,0,-1.7915788396,-1.6538001148,2.1933166392 H,0,-2.0549104174,-2.1724898296,0.6652127071 H,0,5.0234224642,-0.5869966673,-0.6197555904 H,0,-4.535447815,0.4520171712,2.0584297744 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.399439 0.000000 3 C 1.394041 2.775394 0.000000 4 C 2.788992 1.392773 2.416841 0.000000 5 C 2.550866 2.530239 3.833383 3.823503 0.000000 6 C 1.401367 1.402347 2.435179 2.442733 1.514351 7 C 2.419926 2.410564 1.398616 1.397279 4.335554 8 C 3.263664 3.549682 4.536372 4.750677 1.540152 9 C 4.728073 4.697219 6.028303 6.005902 2.532654 10 N 3.221135 4.393152 4.470158 5.385043 2.481308 11 O 3.690217 3.643659 2.429600 2.367402 5.704036 12 O 5.614382 5.700057 6.849852 6.922286 3.732296 13 O 5.320373 5.060714 6.644977 6.439151 2.857318 14 H 1.085041 3.386733 2.145991 3.873909 2.758026 15 H 3.388779 1.088126 3.863466 2.141603 2.722629 16 H 2.155852 3.864713 1.089325 3.404547 4.705475 17 H 3.874558 2.166128 3.395897 1.085630 4.695847 18 H 3.427481 2.608604 4.574146 3.996655 1.094219 19 H 2.816447 3.308352 4.153580 4.507348 1.098712 20 H 3.417817 3.368924 4.480689 4.446429 2.165263 21 H 4.062380 5.162174 5.203255 6.108896 3.367513 22 H 3.635958 4.945113 4.947610 5.985035 2.744937 23 H 3.834513 4.324115 2.450593 3.174174 6.116165 24 H 6.474967 6.442010 7.740897 7.714360 4.410513 6 7 8 9 10 6 C 0.000000 7 C 2.821381 0.000000 8 C 2.560508 5.156633 0.000000 9 C 3.876707 6.577808 1.532043 0.000000 10 N 3.151517 5.417551 1.470875 2.482026 0.000000 11 O 4.190262 1.369679 6.488276 7.918370 6.687592 12 O 4.907866 7.429236 2.385084 1.361711 2.894001 13 O 4.337224 7.128110 2.458733 1.211202 3.436365 14 H 2.152897 3.398894 3.199035 4.611369 2.706715 15 H 2.155141 3.390876 3.710333 4.559131 4.831458 16 H 3.418605 2.159120 5.282160 6.791759 4.943423 17 H 3.429865 2.146341 5.612607 6.763442 6.365580 18 H 2.145584 4.804496 2.150438 2.597064 3.393020 19 H 2.165499 4.847407 2.151535 2.873760 2.631300 20 H 2.691062 4.915925 1.097088 2.130000 2.074597 21 H 4.020660 6.127135 2.054120 2.693565 1.018496 22 H 3.615635 5.986977 2.050755 2.658337 1.020323 23 H 4.617587 1.915566 6.828308 8.312466 6.822257 24 H 5.695880 8.294534 3.218190 1.882601 3.756370 11 12 13 14 15 11 O 0.000000 12 O 8.720863 0.000000 13 O 8.485570 2.252869 0.000000 14 H 4.570440 5.417970 5.242149 0.000000 15 H 4.507230 5.583860 4.759911 4.291156 0.000000 16 H 2.690035 7.534477 7.457425 2.470952 4.952786 17 H 2.574613 7.658517 7.136742 4.959443 2.482939 18 H 6.137145 3.874931 2.568490 3.792585 2.350410 19 H 6.198690 4.119228 2.955538 2.719748 3.569418 20 H 6.173729 2.579359 3.152046 3.566647 3.495083 21 H 7.341603 2.588875 3.783673 3.545960 5.550869 22 H 7.272930 3.178224 3.349307 2.941341 5.363277 23 H 0.969829 9.073240 8.932209 4.543378 5.275000 24 H 9.600627 0.975970 2.278282 6.270249 6.215954 16 17 18 19 20 16 H 0.000000 17 H 4.294429 0.000000 18 H 5.536829 4.681027 0.000000 19 H 4.889987 5.422633 1.747858 0.000000 20 H 5.263159 5.216647 2.599934 3.050242 0.000000 21 H 5.606101 7.050252 4.171369 3.598589 2.337480 22 H 5.354256 6.992318 3.622406 2.475613 2.927077 23 H 2.291270 3.520905 6.678988 6.512551 6.565692 24 H 8.445796 8.410373 4.391138 4.698617 3.479226 21 22 23 24 21 H 0.000000 22 H 1.635079 0.000000 23 H 7.449543 7.366663 0.000000 24 H 3.461427 3.870679 9.981194 0.000000 Framework group C1[X(C9H11NO3)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.277371 0.945166 -0.610153 2 6 0 -1.358530 -1.361383 0.046011 3 6 0 -2.629446 1.081634 -0.299317 4 6 0 -2.709790 -1.241697 0.361588 5 6 0 0.855371 -0.445373 -0.767426 6 6 0 -0.614314 -0.278039 -0.442952 7 6 0 -3.351248 -0.012472 0.188596 8 6 0 1.798481 0.250788 0.231559 9 6 0 3.219436 -0.313154 0.131491 10 7 0 1.783336 1.709193 0.041037 11 8 0 -4.681121 0.060990 0.508068 12 8 0 4.018160 0.208359 1.103252 13 8 0 3.639137 -1.086098 -0.701227 14 1 0 -0.724716 1.805871 -0.972194 15 1 0 -0.871433 -2.325149 0.179832 16 1 0 -3.125623 2.041478 -0.437651 17 1 0 -3.279290 -2.086378 0.736790 18 1 0 1.107462 -1.509882 -0.791630 19 1 0 1.081456 -0.063429 -1.772499 20 1 0 1.447475 0.059410 1.253210 21 1 0 2.350165 2.158010 0.758395 22 1 0 2.211286 1.939646 -0.856075 23 1 0 -4.991470 0.964879 0.343035 24 1 0 4.906400 -0.167656 0.954394 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3068149 0.3293979 0.3089198 172 basis functions, 261 primitive gaussians, 172 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 756.5565957131 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess 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) 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) SCF Done: E(RPBE+HF-PBE) = -625.894364807 A.U. after 12 cycles Convg = 0.7166D-08 -V/T = 2.0083 S**2 = 0.0000 NROrb= 172 NOA= 48 NOB= 48 NVA= 124 NVB= 124 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. PrsmSu: requested number of processors reduced to: 7 ShMem 1 Linda. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 87.2296 Anisotropy = 150.3658 XX= 60.9977 YX= -18.8687 ZX= 40.0804 XY= -23.4885 YY= 36.4370 ZY= 47.1539 XZ= 29.5957 YZ= 54.1634 ZZ= 164.2541 Eigenvalues: 1.1593 73.0560 187.4734 2 C Isotropic = 88.7063 Anisotropy = 135.7238 XX= 72.3333 YX= 34.9115 ZX= 17.4129 XY= 36.5640 YY= 26.9606 ZY= 32.4486 XZ= 13.3217 YZ= 32.7526 ZZ= 166.8251 Eigenvalues: 4.3831 82.5471 179.1889 3 C Isotropic = 104.5859 Anisotropy = 110.4684 XX= 93.0273 YX= 36.0617 ZX= 12.2495 XY= 30.8065 YY= 53.6082 ZY= 26.6416 XZ= 13.5585 YZ= 27.1315 ZZ= 167.1223 Eigenvalues: 32.2518 103.2744 178.2315 4 C Isotropic = 103.6649 Anisotropy = 125.5947 XX= 81.9758 YX= -19.2805 ZX= 32.3488 XY= -14.5147 YY= 60.8663 ZY= 38.3595 XZ= 31.3749 YZ= 40.8528 ZZ= 168.1526 Eigenvalues: 32.7872 90.8127 187.3947 5 C Isotropic = 170.6414 Anisotropy = 22.3296 XX= 185.5092 YX= 2.3474 ZX= -2.6114 XY= -1.2389 YY= 167.3524 ZY= 1.9340 XZ= 2.0865 YZ= 1.2965 ZZ= 159.0627 Eigenvalues: 158.7542 167.6423 185.5278 6 C Isotropic = 90.8020 Anisotropy = 154.0308 XX= 25.2314 YX= 14.7694 ZX= 40.4449 XY= 11.6290 YY= 72.4954 ZY= 30.6991 XZ= 40.1131 YZ= 29.3060 ZZ= 174.6792 Eigenvalues: 14.4928 64.4241 193.4892 7 C Isotropic = 67.1469 Anisotropy = 125.2310 XX= 7.1516 YX= 16.0594 ZX= 32.4313 XY= 11.8557 YY= 58.7988 ZY= 22.2637 XZ= 37.2624 YZ= 20.1284 ZZ= 135.4904 Eigenvalues: -2.8946 53.7011 150.6343 8 C Isotropic = 154.1078 Anisotropy = 28.5871 XX= 170.6313 YX= -0.9953 ZX= 10.2091 XY= 1.1766 YY= 153.8530 ZY= 1.4055 XZ= 8.7024 YZ= -0.1262 ZZ= 137.8391 Eigenvalues: 135.2889 153.8687 173.1658 9 C Isotropic = 48.0226 Anisotropy = 90.3467 XX= -3.5825 YX= 0.6929 ZX= -40.0735 XY= -17.7941 YY= 95.3217 ZY= -26.1623 XZ= -67.7980 YZ= -20.4146 ZZ= 52.3287 Eigenvalues: -39.2165 75.0306 108.2538 10 N Isotropic = 238.0766 Anisotropy = 30.5700 XX= 213.3258 YX= 10.0763 ZX= 17.7626 XY= 7.8952 YY= 254.4924 ZY= -0.2316 XZ= 13.6971 YZ= 1.5243 ZZ= 246.4116 Eigenvalues: 205.6862 250.0869 258.4566 11 O Isotropic = 232.1360 Anisotropy = 39.6964 XX= 258.0275 YX= 11.1430 ZX= -4.3277 XY= 0.7122 YY= 188.6446 ZY= 17.5594 XZ= 0.5349 YZ= 12.2637 ZZ= 249.7357 Eigenvalues: 184.6747 253.1329 258.6002 12 O Isotropic = 162.5902 Anisotropy = 174.8553 XX= 130.0891 YX= 52.3243 ZX= 41.0972 XY= 129.7775 YY= 144.9321 ZY= -7.1897 XZ= 134.9193 YZ= -32.9034 ZZ= 212.7495 Eigenvalues: 13.8166 194.7937 279.1604 13 O Isotropic = -61.4463 Anisotropy = 552.1782 XX= -167.2825 YX= 91.8970 ZX= -58.7988 XY= 94.3642 YY= 56.2763 ZY= -283.1047 XZ= -65.6346 YZ= -279.9893 ZZ= -73.3328 Eigenvalues: -298.2311 -192.7803 306.6725 14 H Isotropic = 24.1111 Anisotropy = 8.0009 XX= 28.5397 YX= -2.1709 ZX= 0.2630 XY= -1.6809 YY= 24.0840 ZY= -1.4431 XZ= 1.1637 YZ= -2.3337 ZZ= 19.7098 Eigenvalues: 19.0073 23.8810 29.4451 15 H Isotropic = 24.8259 Anisotropy = 5.9464 XX= 27.3907 YX= 1.5159 ZX= -1.6364 XY= 1.4495 YY= 25.7826 ZY= -1.1763 XZ= -1.5976 YZ= -1.0788 ZZ= 21.3043 Eigenvalues: 20.7833 24.9042 28.7901 16 H Isotropic = 25.7226 Anisotropy = 3.2716 XX= 27.6275 YX= -0.1832 ZX= -1.1580 XY= -0.2598 YY= 26.8544 ZY= -1.2698 XZ= -1.2226 YZ= -1.1944 ZZ= 22.6860 Eigenvalues: 22.0863 27.1780 27.9037 17 H Isotropic = 25.1486 Anisotropy = 3.0442 XX= 26.7957 YX= -0.3865 ZX= -1.1834 XY= -0.1603 YY= 26.8429 ZY= -1.3763 XZ= -1.1946 YZ= -1.2912 ZZ= 21.8073 Eigenvalues: 21.2094 27.0583 27.1781 18 H Isotropic = 29.1735 Anisotropy = 8.1294 XX= 30.5901 YX= -1.4269 ZX= 0.0849 XY= -0.0019 YY= 34.0911 ZY= 2.0675 XZ= -1.2061 YZ= 1.9142 ZZ= 22.8393 Eigenvalues: 22.4743 30.4532 34.5931 19 H Isotropic = 29.4020 Anisotropy = 6.8808 XX= 29.2571 YX= 0.5885 ZX= -1.6037 XY= -0.4009 YY= 25.7686 ZY= -0.4235 XZ= -2.0955 YZ= -1.1844 ZZ= 33.1803 Eigenvalues: 25.6790 28.5378 33.9892 20 H Isotropic = 28.6883 Anisotropy = 4.4089 XX= 28.9733 YX= 0.6409 ZX= -0.7233 XY= 2.2975 YY= 26.0538 ZY= -1.9207 XZ= 1.5143 YZ= -1.6966 ZZ= 31.0378 Eigenvalues: 24.8997 29.5376 31.6276 21 H Isotropic = 31.0151 Anisotropy = 16.3364 XX= 28.1419 YX= 3.8241 ZX= 5.9753 XY= 4.1830 YY= 33.0418 ZY= 6.1702 XZ= 6.4323 YZ= 5.1619 ZZ= 31.8615 Eigenvalues: 23.5201 27.6192 41.9060 22 H Isotropic = 31.7108 Anisotropy = 12.5021 XX= 27.8197 YX= 3.0093 ZX= -3.0337 XY= 2.4394 YY= 32.1621 ZY= -5.3041 XZ= -3.1320 YZ= -4.2693 ZZ= 35.1506 Eigenvalues: 26.3920 28.6948 40.0455 23 H Isotropic = 28.7210 Anisotropy = 13.4221 XX= 30.7703 YX= -5.6562 ZX= -0.7524 XY= -5.3822 YY= 33.1657 ZY= -1.7416 XZ= -0.7674 YZ= -1.7969 ZZ= 22.2270 Eigenvalues: 21.5670 26.9269 37.6691 24 H Isotropic = 26.8145 Anisotropy = 13.2500 XX= 34.8967 YX= -1.9309 ZX= 1.4866 XY= 0.2603 YY= 22.9452 ZY= -2.8273 XZ= 3.9815 YZ= -3.1646 ZZ= 22.6017 Eigenvalues: 19.6323 25.1635 35.6478 End of Minotr Frequency-dependent properties file 721 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16736 -19.14015 -19.11702 -14.30868 -10.30980 Alpha occ. eigenvalues -- -10.23733 -10.22254 -10.17959 -10.17923 -10.17744 Alpha occ. eigenvalues -- -10.17672 -10.17470 -10.17109 -1.15086 -1.08682 Alpha occ. eigenvalues -- -1.05939 -0.92946 -0.88028 -0.79981 -0.76869 Alpha occ. eigenvalues -- -0.74625 -0.68956 -0.63910 -0.61843 -0.59042 Alpha occ. eigenvalues -- -0.55748 -0.53670 -0.51752 -0.49123 -0.48616 Alpha occ. eigenvalues -- -0.47452 -0.46925 -0.44618 -0.43434 -0.43101 Alpha occ. eigenvalues -- -0.41714 -0.40845 -0.39189 -0.38045 -0.36660 Alpha occ. eigenvalues -- -0.35825 -0.33843 -0.33043 -0.32583 -0.30287 Alpha occ. eigenvalues -- -0.25973 -0.23909 -0.21941 Alpha virt. eigenvalues -- 0.01122 0.01394 0.02759 0.10438 0.11197 Alpha virt. eigenvalues -- 0.12743 0.14049 0.15627 0.16769 0.17643 Alpha virt. eigenvalues -- 0.19029 0.20338 0.21631 0.22085 0.24021 Alpha virt. eigenvalues -- 0.24354 0.26418 0.27846 0.29384 0.30078 Alpha virt. eigenvalues -- 0.35153 0.35862 0.38128 0.38982 0.40811 Alpha virt. eigenvalues -- 0.44957 0.59893 0.61085 0.66713 0.71043 Alpha virt. eigenvalues -- 0.71638 0.71947 0.73582 0.75382 0.75804 Alpha virt. eigenvalues -- 0.77204 0.78742 0.80540 0.81494 0.82136 Alpha virt. eigenvalues -- 0.82793 0.84825 0.85876 0.86271 0.87846 Alpha virt. eigenvalues -- 0.89377 0.93268 0.94814 0.97303 0.99554 Alpha virt. eigenvalues -- 0.99726 1.01148 1.02300 1.03760 1.06848 Alpha virt. eigenvalues -- 1.10265 1.12172 1.13390 1.15114 1.18532 Alpha virt. eigenvalues -- 1.19291 1.21885 1.23814 1.30330 1.32066 Alpha virt. eigenvalues -- 1.36804 1.38689 1.42561 1.42924 1.46442 Alpha virt. eigenvalues -- 1.49903 1.50984 1.51941 1.54808 1.55184 Alpha virt. eigenvalues -- 1.59927 1.63456 1.66880 1.67383 1.70561 Alpha virt. eigenvalues -- 1.72979 1.77651 1.86943 1.91454 1.95993 Alpha virt. eigenvalues -- 2.00770 2.05454 2.06212 2.06542 2.08860 Alpha virt. eigenvalues -- 2.11199 2.12522 2.13230 2.15113 2.19185 Alpha virt. eigenvalues -- 2.22630 2.26604 2.29250 2.32164 2.34342 Alpha virt. eigenvalues -- 2.39923 2.42240 2.42770 2.46741 2.47629 Alpha virt. eigenvalues -- 2.53258 2.58258 2.60170 2.64477 2.65836 Alpha virt. eigenvalues -- 2.66229 2.68759 2.71096 2.76889 2.79309 Alpha virt. eigenvalues -- 2.80695 2.84419 2.86188 2.87562 2.93551 Alpha virt. eigenvalues -- 2.95790 3.17022 3.38954 3.43139 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.109968 2 C -0.124114 3 C -0.169831 4 C -0.135530 5 C -0.272182 6 C -0.076542 7 C 0.255350 8 C -0.163809 9 C 0.654999 10 N -0.466976 11 O -0.512480 12 O -0.480087 13 O -0.496515 14 H 0.154361 15 H 0.138559 16 H 0.132562 17 H 0.159250 18 H 0.174946 19 H 0.172288 20 H 0.221912 21 H 0.205455 22 H 0.190612 23 H 0.265579 24 H 0.282161 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.044393 2 C 0.014445 3 C -0.037269 4 C 0.023720 5 C 0.075052 6 C -0.076542 7 C 0.255350 8 C 0.058103 9 C 0.654999 10 N -0.070910 11 O -0.246901 12 O -0.197926 13 O -0.496515 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 3403.8677 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5618 Y= 2.2821 Z= 0.5196 Tot= 2.8137 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C9H11N1O3\MILO\21-Dec-2006\0\\# T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\L_tyrosine_3382\\0,1 \C,0,1.2245001936,-1.0856924977,-0.4681588604\C,0,1.1297552493,1.27333 89976,-0.8962954592\C,0,2.6172906303,-1.0359928308,-0.5000172579\C,0,2 .5204939855,1.3401529257,-0.9309253022\C,0,-1.0608946121,0.0363186485, -0.626212386\C,0,0.4526551625,0.067375562,-0.6644229722\C,0,3.27104751 84,0.1785811672,-0.731400675\C,0,-1.6457805574,-0.1664779186,0.7840533 48\C,0,-3.1167620248,0.2585647649,0.8360979385\N,0,-1.4708577066,-1.55 66730657,1.2315269505\O,0,4.6356042344,0.2879832296,-0.7765201239\O,0, -3.5930529254,0.2036507162,2.1106126243\O,0,-3.8183162346,0.5700366074 ,-0.1008210209\H,0,0.729775242,-2.0311031201,-0.2712830633\H,0,0.55613 75597,2.1836510441,-1.0585055687\H,0,3.1980875665,-1.9445720096,-0.345 7867883\H,0,3.0366805017,2.2774856053,-1.1140934514\H,0,-1.4579693831, 0.9724516403,-1.030319425\H,0,-1.4537608726,-0.758103712,-1.2756096285 \H,0,-1.1021459261,0.4677941126,1.4952236645\H,0,-1.7915788396,-1.6538 001148,2.1933166392\H,0,-2.0549104174,-2.1724898296,0.6652127071\H,0,5 .0234224642,-0.5869966673,-0.6197555904\H,0,-4.535447815,0.4520171712, 2.0584297744\\Version=IA64L-G03RevC.02\State=1-A\HF=-625.8943648\RMSD= 7.166e-09\Dipole=-0.4204407,-0.7283935,0.719827\PG=C01 [X(C9H11N1O3)]\ \@ THE LENGTH OF A MEETING IS PROPORTIONAL TO THE SQUARE OF THE PARTICIPANTS. Job cpu time: 0 days 0 hours 1 minutes 34.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 21 04:58:19 2006.