Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385235/Gau-303848.inp" -scrdir="/scratch/webmo-1704971/385235/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 303850. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 22-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) FREQ ---------------------------------------------------------- 1/5=1,10=7,11=1,18=20,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------- C9H11ON 2-methylacetanilide --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 7 B9 6 A8 5 D7 0 H 6 B10 7 A9 8 D8 0 H 5 B11 6 A10 7 D9 0 C 4 B12 3 A11 8 D10 0 H 13 B13 4 A12 3 D11 0 H 13 B14 4 A13 3 D12 0 H 13 B15 4 A14 3 D13 0 O 1 B16 2 A15 3 D14 0 C 1 B17 2 A16 3 D15 0 H 18 B18 1 A17 2 D16 0 H 18 B19 1 A18 2 D17 0 H 18 B20 1 A19 2 D18 0 H 2 B21 1 A20 17 D19 0 Variables: B1 1.37438 B2 1.43209 B3 1.40133 B4 1.39576 B5 1.39004 B6 1.38974 B7 1.38882 B8 1.08274 B9 1.08314 B10 1.08355 B11 1.08438 B12 1.50656 B13 1.09029 B14 1.09453 B15 1.09251 B16 1.21584 B17 1.5185 B18 1.09107 B19 1.09063 B20 1.09123 B21 1.00839 A1 123.55129 A2 120.17171 A3 117.85538 A4 121.45668 A5 119.94435 A6 119.48552 A7 120.77443 A8 120.48784 A9 120.22483 A10 119.5828 A11 121.32374 A12 110.71153 A13 111.93627 A14 111.19218 A15 122.90825 A16 115.1974 A17 108.51638 A18 108.60022 A19 113.88381 A20 117.46224 D1 -98.99995 D2 -179.40172 D3 -0.94739 D4 0.111 D5 0.501 D6 -179.76382 D7 -179.4946 D8 -179.84014 D9 179.34886 D10 -178.47773 D11 175.48579 D12 -64.58485 D13 55.27208 D14 -5.0008 D15 176.01292 D16 118.46226 D17 -124.98455 D18 -2.99885 D19 -171.97985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3744 estimate D2E/DX2 ! ! R2 R(1,17) 1.2158 estimate D2E/DX2 ! ! R3 R(1,18) 1.5185 estimate D2E/DX2 ! ! R4 R(2,3) 1.4321 estimate D2E/DX2 ! ! R5 R(2,22) 1.0084 estimate D2E/DX2 ! ! R6 R(3,4) 1.4013 estimate D2E/DX2 ! ! R7 R(3,8) 1.3908 estimate D2E/DX2 ! ! R8 R(4,5) 1.3958 estimate D2E/DX2 ! ! R9 R(4,13) 1.5066 estimate D2E/DX2 ! ! R10 R(5,6) 1.39 estimate D2E/DX2 ! ! R11 R(5,12) 1.0844 estimate D2E/DX2 ! ! R12 R(6,7) 1.3897 estimate D2E/DX2 ! ! R13 R(6,11) 1.0835 estimate D2E/DX2 ! ! R14 R(7,8) 1.3888 estimate D2E/DX2 ! ! R15 R(7,10) 1.0831 estimate D2E/DX2 ! ! R16 R(8,9) 1.0827 estimate D2E/DX2 ! ! R17 R(13,14) 1.0903 estimate D2E/DX2 ! ! R18 R(13,15) 1.0945 estimate D2E/DX2 ! ! R19 R(13,16) 1.0925 estimate D2E/DX2 ! ! R20 R(18,19) 1.0911 estimate D2E/DX2 ! ! R21 R(18,20) 1.0906 estimate D2E/DX2 ! ! R22 R(18,21) 1.0912 estimate D2E/DX2 ! ! A1 A(2,1,17) 122.9083 estimate D2E/DX2 ! ! A2 A(2,1,18) 115.1974 estimate D2E/DX2 ! ! A3 A(17,1,18) 121.8863 estimate D2E/DX2 ! ! A4 A(1,2,3) 123.5513 estimate D2E/DX2 ! ! A5 A(1,2,22) 117.4622 estimate D2E/DX2 ! ! A6 A(3,2,22) 117.7484 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.1717 estimate D2E/DX2 ! ! A8 A(2,3,8) 118.9703 estimate D2E/DX2 ! ! A9 A(4,3,8) 120.8553 estimate D2E/DX2 ! ! A10 A(3,4,5) 117.8554 estimate D2E/DX2 ! ! A11 A(3,4,13) 121.3237 estimate D2E/DX2 ! ! A12 A(5,4,13) 120.8201 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.4567 estimate D2E/DX2 ! ! A14 A(4,5,12) 118.9562 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.5828 estimate D2E/DX2 ! ! A16 A(5,6,7) 119.9444 estimate D2E/DX2 ! ! A17 A(5,6,11) 119.8299 estimate D2E/DX2 ! ! A18 A(7,6,11) 120.2248 estimate D2E/DX2 ! ! A19 A(6,7,8) 119.4855 estimate D2E/DX2 ! ! A20 A(6,7,10) 120.4878 estimate D2E/DX2 ! ! A21 A(8,7,10) 120.0266 estimate D2E/DX2 ! ! A22 A(3,8,7) 120.3921 estimate D2E/DX2 ! ! A23 A(3,8,9) 118.8317 estimate D2E/DX2 ! ! A24 A(7,8,9) 120.7744 estimate D2E/DX2 ! ! A25 A(4,13,14) 110.7115 estimate D2E/DX2 ! ! A26 A(4,13,15) 111.9363 estimate D2E/DX2 ! ! A27 A(4,13,16) 111.1922 estimate D2E/DX2 ! ! A28 A(14,13,15) 107.5044 estimate D2E/DX2 ! ! A29 A(14,13,16) 108.121 estimate D2E/DX2 ! ! A30 A(15,13,16) 107.1885 estimate D2E/DX2 ! ! A31 A(1,18,19) 108.5164 estimate D2E/DX2 ! ! A32 A(1,18,20) 108.6002 estimate D2E/DX2 ! ! A33 A(1,18,21) 113.8838 estimate D2E/DX2 ! ! A34 A(19,18,20) 107.4847 estimate D2E/DX2 ! ! A35 A(19,18,21) 108.9014 estimate D2E/DX2 ! ! A36 A(20,18,21) 109.2631 estimate D2E/DX2 ! ! D1 D(17,1,2,3) -5.0008 estimate D2E/DX2 ! ! D2 D(17,1,2,22) -171.9799 estimate D2E/DX2 ! ! D3 D(18,1,2,3) 176.0129 estimate D2E/DX2 ! ! D4 D(18,1,2,22) 9.0339 estimate D2E/DX2 ! ! D5 D(2,1,18,19) 118.4623 estimate D2E/DX2 ! ! D6 D(2,1,18,20) -124.9846 estimate D2E/DX2 ! ! D7 D(2,1,18,21) -2.9989 estimate D2E/DX2 ! ! D8 D(17,1,18,19) -60.5354 estimate D2E/DX2 ! ! D9 D(17,1,18,20) 56.0178 estimate D2E/DX2 ! ! D10 D(17,1,18,21) 178.0035 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -99.0 estimate D2E/DX2 ! ! D12 D(1,2,3,8) 80.4137 estimate D2E/DX2 ! ! D13 D(22,2,3,4) 67.9445 estimate D2E/DX2 ! ! D14 D(22,2,3,8) -112.6419 estimate D2E/DX2 ! ! D15 D(2,3,4,5) -179.4017 estimate D2E/DX2 ! ! D16 D(2,3,4,13) 0.9247 estimate D2E/DX2 ! ! D17 D(8,3,4,5) 1.1958 estimate D2E/DX2 ! ! D18 D(8,3,4,13) -178.4777 estimate D2E/DX2 ! ! D19 D(2,3,8,7) 179.9743 estimate D2E/DX2 ! ! D20 D(2,3,8,9) -0.503 estimate D2E/DX2 ! ! D21 D(4,3,8,7) -0.6161 estimate D2E/DX2 ! ! D22 D(4,3,8,9) 178.9065 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.9474 estimate D2E/DX2 ! ! D24 D(3,4,5,12) 179.8101 estimate D2E/DX2 ! ! D25 D(13,4,5,6) 178.7279 estimate D2E/DX2 ! ! D26 D(13,4,5,12) -0.5146 estimate D2E/DX2 ! ! D27 D(3,4,13,14) 175.4858 estimate D2E/DX2 ! ! D28 D(3,4,13,15) -64.5849 estimate D2E/DX2 ! ! D29 D(3,4,13,16) 55.2721 estimate D2E/DX2 ! ! D30 D(5,4,13,14) -4.1781 estimate D2E/DX2 ! ! D31 D(5,4,13,15) 115.7512 estimate D2E/DX2 ! ! D32 D(5,4,13,16) -124.3919 estimate D2E/DX2 ! ! D33 D(4,5,6,7) 0.111 estimate D2E/DX2 ! ! D34 D(4,5,6,11) -179.5492 estimate D2E/DX2 ! ! D35 D(12,5,6,7) 179.3489 estimate D2E/DX2 ! ! D36 D(12,5,6,11) -0.3114 estimate D2E/DX2 ! ! D37 D(5,6,7,8) 0.501 estimate D2E/DX2 ! ! D38 D(5,6,7,10) -179.4946 estimate D2E/DX2 ! ! D39 D(11,6,7,8) -179.8401 estimate D2E/DX2 ! ! D40 D(11,6,7,10) 0.1643 estimate D2E/DX2 ! ! D41 D(6,7,8,3) -0.2505 estimate D2E/DX2 ! ! D42 D(6,7,8,9) -179.7638 estimate D2E/DX2 ! ! D43 D(10,7,8,3) 179.7451 estimate D2E/DX2 ! ! D44 D(10,7,8,9) 0.2318 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 112 maximum allowed number of steps= 132. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.374382 3 6 0 1.193495 0.000000 2.165876 4 6 0 1.675710 -1.196569 2.713073 5 6 0 2.835769 -1.138869 3.487082 6 6 0 3.508832 0.059081 3.697119 7 6 0 3.026850 1.233841 3.132316 8 6 0 1.866892 1.199774 2.369314 9 1 0 1.474975 2.101800 1.916471 10 1 0 3.548821 2.170789 3.283515 11 1 0 4.411285 0.072332 4.296683 12 1 0 3.222903 -2.053773 3.921778 13 6 0 0.973524 -2.507370 2.471282 14 1 0 1.536520 -3.332685 2.907898 15 1 0 -0.027998 -2.522212 2.912555 16 1 0 0.858351 -2.702450 1.402520 17 8 0 1.016865 0.088978 -0.660562 18 6 0 -1.370683 -0.095537 -0.646483 19 1 0 -1.537284 0.804595 -1.240146 20 1 0 -1.374099 -0.944716 -1.330848 21 1 0 -2.189053 -0.204904 0.067024 22 1 0 -0.871756 -0.201596 1.839416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.374382 0.000000 3 C 2.472944 1.432094 0.000000 4 C 3.405957 2.455987 1.401332 0.000000 5 C 4.636631 3.715120 2.395761 1.395764 0.000000 6 C 5.097458 4.208384 2.776505 2.430090 1.390040 7 C 4.527205 3.711404 2.411962 2.812159 2.406683 8 C 3.246289 2.432002 1.390794 2.428410 2.767196 9 H 3.204056 2.624305 2.135181 3.399133 3.849743 10 H 5.299804 4.577253 3.392491 3.895259 3.391712 11 H 6.158421 5.291929 3.860018 3.406068 2.145859 12 H 5.475896 4.592855 3.379300 2.142329 1.084381 13 C 3.652655 2.904797 2.535462 1.506562 2.524402 14 H 4.682259 3.977355 3.431479 2.149493 2.614638 15 H 3.852962 2.954373 2.900195 2.167890 3.231855 16 H 3.163394 2.835629 2.828121 2.157151 3.271142 17 O 1.215843 2.276604 2.833349 3.669893 4.692438 18 C 1.518499 2.443725 3.807033 4.666840 5.989085 19 H 2.132740 3.137893 4.439090 5.473201 6.726614 20 H 2.133493 3.177877 4.439832 5.071297 6.401026 21 H 2.199644 2.557953 3.986076 4.787626 6.149628 22 H 2.045495 1.008393 2.100590 2.871032 4.164015 6 7 8 9 10 6 C 0.000000 7 C 1.389738 0.000000 8 C 2.400044 1.388824 0.000000 9 H 3.388213 2.154054 1.082737 0.000000 10 H 2.152202 1.083137 2.146513 2.484836 0.000000 11 H 1.083547 2.149771 3.385234 4.290229 2.484728 12 H 2.143917 3.386753 3.851555 4.934096 4.284918 13 C 3.810136 4.318539 3.814632 4.669445 5.401578 14 H 4.002119 4.808805 4.576286 5.524522 5.871853 15 H 4.448346 4.846476 4.211757 4.963124 5.912318 16 H 4.462767 4.815493 4.144779 4.870851 5.875817 17 O 5.019977 4.442597 3.337149 3.301880 5.128399 18 C 6.534558 5.948518 4.610288 4.415290 6.691983 19 H 7.098990 6.335140 4.977227 4.551997 6.942511 20 H 7.080330 6.635834 5.366010 5.286167 7.431949 21 H 6.761152 6.218653 4.870765 4.708125 6.993778 22 H 4.765350 4.350999 3.121670 3.289182 5.220644 11 12 13 14 15 11 H 0.000000 12 H 2.464372 0.000000 13 C 4.669599 2.714663 0.000000 14 H 4.667669 2.346797 1.090295 0.000000 15 H 5.324914 3.436033 1.094526 1.761989 0.000000 16 H 5.357139 3.515473 1.092508 1.767279 1.760201 17 O 6.008048 5.518680 4.068335 4.971089 4.547221 18 C 7.608825 6.767919 4.586143 5.618236 4.512018 19 H 8.159544 7.581234 5.572071 6.616013 5.530870 20 H 8.134750 7.067710 4.733858 5.669309 4.723023 21 H 7.844192 6.896863 4.591699 5.633247 4.258770 22 H 5.832985 4.953082 3.020083 4.092085 2.692362 16 17 18 19 20 16 H 0.000000 17 O 3.474695 0.000000 18 C 3.995372 2.394709 0.000000 19 H 5.002211 2.715088 1.091068 0.000000 20 H 3.942684 2.689706 1.090630 1.759246 0.000000 21 H 4.160283 3.300555 1.091231 1.775553 1.779191 22 H 3.072200 3.146619 2.537690 3.307424 3.294715 21 22 21 H 0.000000 22 H 2.208315 0.000000 Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.136574 -0.307852 0.209995 2 7 0 -1.133539 -0.033042 -0.688517 3 6 0 0.259848 -0.153947 -0.380703 4 6 0 1.006327 0.981179 -0.037210 5 6 0 2.363254 0.809699 0.241180 6 6 0 2.959016 -0.445558 0.201049 7 6 0 2.200166 -1.563510 -0.124071 8 6 0 0.850995 -1.412337 -0.416850 9 1 0 0.239410 -2.269469 -0.669055 10 1 0 2.653542 -2.546852 -0.149985 11 1 0 4.013210 -0.549372 0.429020 12 1 0 2.958514 1.676574 0.505899 13 6 0 0.369140 2.344275 0.038230 14 1 0 1.084689 3.085156 0.395760 15 1 0 0.006868 2.680893 -0.938210 16 1 0 -0.486712 2.343127 0.717266 17 8 0 -1.924940 -0.762445 1.317619 18 6 0 -3.543837 -0.025606 -0.285774 19 1 0 -4.104163 -0.961795 -0.289537 20 1 0 -4.033179 0.646328 0.420287 21 1 0 -3.580862 0.412544 -1.284493 22 1 0 -1.387038 0.455665 -1.533359 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1208816 0.7589384 0.6248763 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 385 symmetry adapted cartesian basis functions of A symmetry. There are 363 symmetry adapted basis functions of A symmetry. 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 584.4440634420 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.13D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.724909740 A.U. after 15 cycles NFock= 15 Conv=0.57D-08 -V/T= 2.0042 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.08788 -14.34694 -10.27706 -10.21548 -10.19126 Alpha occ. eigenvalues -- -10.17974 -10.17828 -10.17818 -10.17705 -10.17648 Alpha occ. eigenvalues -- -10.17568 -1.04272 -0.93942 -0.86049 -0.78341 Alpha occ. eigenvalues -- -0.76516 -0.73167 -0.69570 -0.62808 -0.60281 Alpha occ. eigenvalues -- -0.58434 -0.53975 -0.49548 -0.48420 -0.47726 Alpha occ. eigenvalues -- -0.45001 -0.44300 -0.43038 -0.42175 -0.41143 Alpha occ. eigenvalues -- -0.40890 -0.39915 -0.37480 -0.36530 -0.36031 Alpha occ. eigenvalues -- -0.35363 -0.28006 -0.26103 -0.25714 -0.25150 Alpha virt. eigenvalues -- -0.02366 -0.01726 -0.01049 0.00779 0.01212 Alpha virt. eigenvalues -- 0.01668 0.02421 0.03204 0.03909 0.04859 Alpha virt. eigenvalues -- 0.05240 0.05915 0.06017 0.06532 0.07110 Alpha virt. eigenvalues -- 0.08103 0.09014 0.09091 0.09741 0.10417 Alpha virt. eigenvalues -- 0.10978 0.12087 0.12842 0.13134 0.13493 Alpha virt. eigenvalues -- 0.14327 0.14668 0.15187 0.15996 0.16598 Alpha virt. eigenvalues -- 0.16781 0.17569 0.18077 0.18448 0.19140 Alpha virt. eigenvalues -- 0.19579 0.20127 0.20284 0.20602 0.21246 Alpha virt. eigenvalues -- 0.21479 0.21883 0.22407 0.22709 0.23320 Alpha virt. eigenvalues -- 0.23667 0.23960 0.24311 0.25070 0.26125 Alpha virt. eigenvalues -- 0.26651 0.26812 0.27347 0.28912 0.29128 Alpha virt. eigenvalues -- 0.29943 0.30993 0.31992 0.32158 0.33510 Alpha virt. eigenvalues -- 0.34049 0.34936 0.35585 0.36236 0.37931 Alpha virt. eigenvalues -- 0.38688 0.40973 0.43778 0.44435 0.45459 Alpha virt. eigenvalues -- 0.46117 0.47275 0.48953 0.50519 0.50596 Alpha virt. eigenvalues -- 0.51110 0.51882 0.52977 0.54053 0.54421 Alpha virt. eigenvalues -- 0.55344 0.55855 0.55900 0.56836 0.58653 Alpha virt. eigenvalues -- 0.60541 0.60868 0.62182 0.62388 0.63007 Alpha virt. eigenvalues -- 0.63502 0.64005 0.64761 0.64833 0.65545 Alpha virt. eigenvalues -- 0.66001 0.67435 0.67888 0.69359 0.69908 Alpha virt. eigenvalues -- 0.70818 0.71600 0.71775 0.73193 0.73653 Alpha virt. eigenvalues -- 0.76104 0.76406 0.77797 0.78986 0.80135 Alpha virt. eigenvalues -- 0.80981 0.81582 0.81882 0.82604 0.83370 Alpha virt. eigenvalues -- 0.83451 0.85177 0.85644 0.86906 0.87681 Alpha virt. eigenvalues -- 0.88734 0.90542 0.92266 0.95083 0.97819 Alpha virt. eigenvalues -- 1.00260 1.01005 1.03052 1.04781 1.05870 Alpha virt. eigenvalues -- 1.08210 1.10523 1.11510 1.12395 1.12709 Alpha virt. eigenvalues -- 1.14970 1.15310 1.17335 1.19000 1.19635 Alpha virt. eigenvalues -- 1.21237 1.22789 1.23731 1.24955 1.25562 Alpha virt. eigenvalues -- 1.27384 1.29136 1.30421 1.33097 1.33332 Alpha virt. eigenvalues -- 1.33414 1.34417 1.36984 1.37738 1.38435 Alpha virt. eigenvalues -- 1.42605 1.43415 1.44825 1.46114 1.47838 Alpha virt. eigenvalues -- 1.49471 1.50379 1.53930 1.54476 1.57810 Alpha virt. eigenvalues -- 1.59031 1.63100 1.63517 1.64060 1.66150 Alpha virt. eigenvalues -- 1.68396 1.69981 1.72103 1.76167 1.77479 Alpha virt. eigenvalues -- 1.79005 1.80371 1.83102 1.84840 1.87141 Alpha virt. eigenvalues -- 1.89798 1.90921 1.92620 1.95523 1.98662 Alpha virt. eigenvalues -- 2.00272 2.01073 2.04614 2.14209 2.15137 Alpha virt. eigenvalues -- 2.16752 2.19504 2.21895 2.22687 2.25672 Alpha virt. eigenvalues -- 2.27544 2.29652 2.31397 2.34000 2.34639 Alpha virt. eigenvalues -- 2.35536 2.36364 2.36802 2.42618 2.46920 Alpha virt. eigenvalues -- 2.52066 2.55914 2.56529 2.64408 2.64655 Alpha virt. eigenvalues -- 2.66388 2.67054 2.67499 2.68281 2.70100 Alpha virt. eigenvalues -- 2.74630 2.75387 2.77176 2.77631 2.79683 Alpha virt. eigenvalues -- 2.83941 2.84532 2.85588 2.87112 2.88413 Alpha virt. eigenvalues -- 2.91282 2.94188 2.95814 2.99745 3.04284 Alpha virt. eigenvalues -- 3.07933 3.11487 3.12555 3.13266 3.15907 Alpha virt. eigenvalues -- 3.18255 3.19555 3.20981 3.23754 3.24101 Alpha virt. eigenvalues -- 3.25699 3.27545 3.28579 3.30264 3.31434 Alpha virt. eigenvalues -- 3.33878 3.36050 3.36510 3.36701 3.41599 Alpha virt. eigenvalues -- 3.43671 3.45619 3.46113 3.47714 3.48480 Alpha virt. eigenvalues -- 3.49698 3.50785 3.53679 3.54546 3.55552 Alpha virt. eigenvalues -- 3.56772 3.58729 3.59289 3.61147 3.63158 Alpha virt. eigenvalues -- 3.63796 3.66028 3.67705 3.69053 3.71604 Alpha virt. eigenvalues -- 3.74819 3.79221 3.80723 3.81843 3.82763 Alpha virt. eigenvalues -- 3.86447 3.89290 3.93109 3.94642 3.95770 Alpha virt. eigenvalues -- 3.98211 3.98637 4.06497 4.14076 4.20651 Alpha virt. eigenvalues -- 4.21063 4.22816 4.28884 4.30996 4.35856 Alpha virt. eigenvalues -- 4.37319 4.42335 4.59246 4.63601 4.80375 Alpha virt. eigenvalues -- 4.87374 5.02905 5.05072 5.07776 5.11010 Alpha virt. eigenvalues -- 5.17572 5.23753 5.31775 5.37784 5.42185 Alpha virt. eigenvalues -- 5.66330 6.11744 6.85696 6.90182 7.08753 Alpha virt. eigenvalues -- 7.25077 7.29995 23.63876 23.94061 23.97213 Alpha virt. eigenvalues -- 24.02099 24.07685 24.09318 24.13785 24.14839 Alpha virt. eigenvalues -- 24.26574 35.70909 50.06546 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.118248 0.265176 0.228346 -0.107388 -0.079617 -0.002964 2 N 0.265176 6.949796 -0.378764 0.035549 -0.041205 -0.000107 3 C 0.228346 -0.378764 12.363682 -3.684011 1.342386 -0.984412 4 C -0.107388 0.035549 -3.684011 9.553245 -2.144891 0.838284 5 C -0.079617 -0.041205 1.342386 -2.144891 8.692544 -0.391466 6 C -0.002964 -0.000107 -0.984412 0.838284 -0.391466 5.528505 7 C -0.099035 -0.003399 0.574099 -1.168120 0.859106 0.090974 8 C 0.027646 0.199276 -1.664255 0.851985 -1.470695 0.450095 9 H -0.001597 0.005485 -0.150711 0.018623 -0.017052 0.035942 10 H -0.000564 -0.001199 0.021309 0.005516 0.026114 -0.061254 11 H 0.000065 0.000503 -0.011798 0.032044 -0.073628 0.414521 12 H 0.000487 -0.001541 0.014133 -0.054648 0.358943 -0.023112 13 C -0.085022 0.180967 -1.474357 0.753768 -0.074867 0.058365 14 H -0.000089 -0.001012 0.063597 -0.071298 -0.045112 0.011102 15 H -0.001784 -0.007248 -0.086916 -0.007624 0.039403 0.000568 16 H 0.014388 -0.001882 0.009811 -0.022322 -0.045392 -0.001088 17 O 0.450475 -0.089407 0.276312 -0.123227 -0.027432 0.000365 18 C 0.024954 -0.132343 0.037358 -0.060737 -0.005944 0.003571 19 H -0.030638 -0.000188 -0.009768 -0.006075 -0.000384 0.000100 20 H -0.029035 -0.003662 -0.004126 0.007558 0.001074 -0.000054 21 H -0.088433 0.024292 0.003648 0.003702 0.000313 0.000039 22 H -0.038948 0.327679 0.019822 -0.054955 -0.003356 0.002337 7 8 9 10 11 12 1 C -0.099035 0.027646 -0.001597 -0.000564 0.000065 0.000487 2 N -0.003399 0.199276 0.005485 -0.001199 0.000503 -0.001541 3 C 0.574099 -1.664255 -0.150711 0.021309 -0.011798 0.014133 4 C -1.168120 0.851985 0.018623 0.005516 0.032044 -0.054648 5 C 0.859106 -1.470695 -0.017052 0.026114 -0.073628 0.358943 6 C 0.090974 0.450095 0.035942 -0.061254 0.414521 -0.023112 7 C 5.931525 -0.189641 -0.055486 0.425305 -0.062448 0.026687 8 C -0.189641 7.322460 0.508480 -0.080172 0.033997 0.001819 9 H -0.055486 0.508480 0.572285 -0.005699 -0.000434 0.000100 10 H 0.425305 -0.080172 -0.005699 0.591431 -0.005447 -0.000495 11 H -0.062448 0.033997 -0.000434 -0.005447 0.590834 -0.005943 12 H 0.026687 0.001819 0.000100 -0.000495 -0.005943 0.595725 13 C -0.060345 -0.087975 0.001111 0.000684 0.003543 -0.000144 14 H -0.000596 0.003431 0.000023 -0.000000 -0.000088 0.005039 15 H -0.000667 0.014117 -0.000012 -0.000003 0.000016 0.000486 16 H -0.001087 -0.005956 0.000002 -0.000004 0.000018 0.000284 17 O -0.041920 -0.035190 -0.001145 0.000035 -0.000001 0.000030 18 C -0.009001 -0.001611 -0.001434 -0.000058 0.000007 -0.000058 19 H 0.000924 0.009775 -0.000031 0.000000 -0.000000 -0.000000 20 H -0.000910 -0.007438 0.000016 -0.000000 -0.000000 0.000000 21 H 0.001639 0.000790 0.000018 -0.000000 0.000000 -0.000000 22 H 0.003131 0.043985 0.000155 0.000026 -0.000003 0.000005 13 14 15 16 17 18 1 C -0.085022 -0.000089 -0.001784 0.014388 0.450475 0.024954 2 N 0.180967 -0.001012 -0.007248 -0.001882 -0.089407 -0.132343 3 C -1.474357 0.063597 -0.086916 0.009811 0.276312 0.037358 4 C 0.753768 -0.071298 -0.007624 -0.022322 -0.123227 -0.060737 5 C -0.074867 -0.045112 0.039403 -0.045392 -0.027432 -0.005944 6 C 0.058365 0.011102 0.000568 -0.001088 0.000365 0.003571 7 C -0.060345 -0.000596 -0.000667 -0.001087 -0.041920 -0.009001 8 C -0.087975 0.003431 0.014117 -0.005956 -0.035190 -0.001611 9 H 0.001111 0.000023 -0.000012 0.000002 -0.001145 -0.001434 10 H 0.000684 -0.000000 -0.000003 -0.000004 0.000035 -0.000058 11 H 0.003543 -0.000088 0.000016 0.000018 -0.000001 0.000007 12 H -0.000144 0.005039 0.000486 0.000284 0.000030 -0.000058 13 C 6.051322 0.407453 0.397895 0.422955 -0.027545 -0.045080 14 H 0.407453 0.555556 -0.025740 -0.022887 -0.000066 0.000236 15 H 0.397895 -0.025740 0.583207 -0.039293 0.000161 0.000731 16 H 0.422955 -0.022887 -0.039293 0.549804 0.000962 -0.003085 17 O -0.027545 -0.000066 0.000161 0.000962 8.076223 -0.018462 18 C -0.045080 0.000236 0.000731 -0.003085 -0.018462 5.469640 19 H -0.000975 -0.000000 -0.000004 -0.000009 -0.000987 0.412488 20 H -0.002802 -0.000003 0.000001 0.000031 -0.001371 0.415078 21 H 0.004786 0.000001 -0.000018 0.000049 0.006661 0.408849 22 H -0.024377 -0.000003 0.003699 -0.002236 0.004337 0.018042 19 20 21 22 1 C -0.030638 -0.029035 -0.088433 -0.038948 2 N -0.000188 -0.003662 0.024292 0.327679 3 C -0.009768 -0.004126 0.003648 0.019822 4 C -0.006075 0.007558 0.003702 -0.054955 5 C -0.000384 0.001074 0.000313 -0.003356 6 C 0.000100 -0.000054 0.000039 0.002337 7 C 0.000924 -0.000910 0.001639 0.003131 8 C 0.009775 -0.007438 0.000790 0.043985 9 H -0.000031 0.000016 0.000018 0.000155 10 H 0.000000 -0.000000 -0.000000 0.000026 11 H -0.000000 -0.000000 0.000000 -0.000003 12 H -0.000000 0.000000 -0.000000 0.000005 13 C -0.000975 -0.002802 0.004786 -0.024377 14 H -0.000000 -0.000003 0.000001 -0.000003 15 H -0.000004 0.000001 -0.000018 0.003699 16 H -0.000009 0.000031 0.000049 -0.002236 17 O -0.000987 -0.001371 0.006661 0.004337 18 C 0.412488 0.415078 0.408849 0.018042 19 H 0.526551 -0.021617 -0.028445 -0.000591 20 H -0.021617 0.526519 -0.029763 -0.000716 21 H -0.028445 -0.029763 0.579005 0.003907 22 H -0.000591 -0.000716 0.003907 0.478891 Mulliken charges: 1 1 C 0.435330 2 N -0.326766 3 C -0.505385 4 C 1.405024 5 C -0.898844 6 C 0.029689 7 C -0.220736 8 C 0.075078 9 H 0.091360 10 H 0.084474 11 H 0.084243 12 H 0.082201 13 C -0.399360 14 H 0.120458 15 H 0.129026 16 H 0.146938 17 O -0.448809 18 C -0.513142 19 H 0.149876 20 H 0.151219 21 H 0.108959 22 H 0.219169 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.435330 2 N -0.107597 3 C -0.505385 4 C 1.405024 5 C -0.816643 6 C 0.113932 7 C -0.136262 8 C 0.166438 13 C -0.002939 17 O -0.448809 18 C -0.103089 Electronic spatial extent (au): = 1896.6018 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1202 Y= 1.8163 Z= -3.1224 Tot= 3.6143 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.8064 YY= -61.8648 ZZ= -71.0463 XY= -3.0228 XZ= 7.7985 YZ= 2.5118 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.0994 YY= 2.0410 ZZ= -7.1405 XY= -3.0228 XZ= 7.7985 YZ= 2.5118 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.7554 YYY= -4.7940 ZZZ= -7.8979 XYY= 3.6737 XXY= 1.8392 XXZ= -3.6222 XZZ= -4.8987 YZZ= 7.8235 YYZ= -1.4694 XYZ= -2.6731 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1644.7798 YYYY= -606.9546 ZZZZ= -203.0099 XXXY= -6.5330 XXXZ= 35.8134 YYYX= 2.2219 YYYZ= 7.0728 ZZZX= 14.9757 ZZZY= -4.7912 XXYY= -381.6127 XXZZ= -358.5220 YYZZ= -143.9959 XXYZ= 13.0539 YYXZ= 5.4640 ZZXY= -7.8490 N-N= 5.844440634420D+02 E-N=-2.285589714151D+03 KE= 4.777080522753D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002008 0.001088030 -0.000009865 2 7 -0.000288313 -0.001598568 0.000427079 3 6 0.000855279 0.000353404 -0.001254422 4 6 -0.000555119 0.000146786 0.000854193 5 6 0.000001259 0.000004546 -0.000002407 6 6 -0.000006327 -0.000010432 -0.000004243 7 6 0.000000500 0.000021375 0.000001569 8 6 -0.000008130 -0.000024570 -0.000002229 9 1 0.000002071 0.000004368 0.000002977 10 1 0.000002512 -0.000004005 -0.000001820 11 1 0.000000116 0.000003807 0.000000575 12 1 0.000000704 0.000001462 -0.000001200 13 6 -0.000016918 -0.000008302 0.000005737 14 1 0.000007212 0.000000607 -0.000003928 15 1 0.000003630 0.000005886 -0.000005498 16 1 0.000001021 0.000011323 -0.000002328 17 8 -0.000001647 -0.000002083 -0.000004135 18 6 0.000024525 0.000000951 0.000009697 19 1 -0.000004268 -0.000001757 -0.000002524 20 1 -0.000005793 -0.000000566 -0.000002819 21 1 -0.000003359 -0.000000330 -0.000002429 22 1 -0.000006947 0.000008070 -0.000001980 ------------------------------------------------------------------- Cartesian Forces: Max 0.001598568 RMS 0.000337036 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001054815 RMS 0.000155465 Search for a saddle point. Step number 1 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00521 0.00679 0.01134 0.01267 0.01523 Eigenvalues --- 0.01747 0.01881 0.02031 0.02116 0.02181 Eigenvalues --- 0.02199 0.02222 0.02223 0.02227 0.02231 Eigenvalues --- 0.06842 0.07087 0.07174 0.07567 0.15793 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22064 0.22489 0.24476 0.24996 Eigenvalues --- 0.24999 0.25000 0.25000 0.30512 0.31699 Eigenvalues --- 0.34295 0.34524 0.34671 0.34689 0.34740 Eigenvalues --- 0.34779 0.35470 0.35569 0.35618 0.35666 Eigenvalues --- 0.40690 0.42383 0.42618 0.46114 0.46243 Eigenvalues --- 0.46857 0.47244 0.47418 0.50144 0.97249 Eigenvectors required to have negative eigenvalues: D6 D7 D5 D9 D10 1 0.40825 0.40825 0.40825 0.40825 0.40825 D8 D11 D12 D13 D14 1 0.40825 0.00000 0.00000 0.00000 0.00000 RFO step: Lambda0=5.212430155D-03 Lambda=-1.66292231D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03997928 RMS(Int)= 0.00118861 Iteration 2 RMS(Cart)= 0.00130571 RMS(Int)= 0.00002837 Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00002835 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59720 0.00001 0.00000 0.00002 0.00002 2.59723 R2 2.29761 0.00000 0.00000 0.00000 0.00000 2.29761 R3 2.86955 -0.00001 0.00000 -0.00004 -0.00004 2.86951 R4 2.70627 0.00001 0.00000 0.00003 0.00003 2.70629 R5 1.90559 0.00000 0.00000 0.00001 0.00001 1.90559 R6 2.64813 -0.00000 0.00000 -0.00001 -0.00000 2.64813 R7 2.62822 -0.00001 0.00000 -0.00003 -0.00002 2.62819 R8 2.63761 -0.00000 0.00000 -0.00000 -0.00001 2.63761 R9 2.84699 -0.00000 0.00000 -0.00002 -0.00002 2.84697 R10 2.62680 0.00000 0.00000 0.00000 -0.00000 2.62679 R11 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R12 2.62622 0.00001 0.00000 0.00001 0.00001 2.62623 R13 2.04761 0.00000 0.00000 0.00000 0.00000 2.04761 R14 2.62450 -0.00000 0.00000 -0.00000 -0.00000 2.62449 R15 2.04683 -0.00000 0.00000 -0.00001 -0.00001 2.04682 R16 2.04608 0.00000 0.00000 0.00000 0.00000 2.04608 R17 2.06036 0.00000 0.00000 0.00000 0.00000 2.06036 R18 2.06836 -0.00001 0.00000 -0.00002 -0.00002 2.06834 R19 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R20 2.06182 0.00000 0.00000 0.00000 0.00000 2.06182 R21 2.06099 0.00000 0.00000 0.00001 0.00001 2.06100 R22 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 A1 2.14515 0.00001 0.00000 0.00002 0.00002 2.14517 A2 2.01057 0.00000 0.00000 0.00000 0.00000 2.01058 A3 2.12732 -0.00001 0.00000 -0.00002 -0.00002 2.12730 A4 2.15638 0.00002 0.00000 0.00146 0.00130 2.15768 A5 2.05010 0.00011 0.00000 0.00295 0.00279 2.05289 A6 2.05510 -0.00002 0.00000 0.00194 0.00178 2.05688 A7 2.09739 -0.00001 0.00000 -0.00000 -0.00006 2.09733 A8 2.07642 0.00001 0.00000 0.00007 0.00002 2.07644 A9 2.10932 0.00001 0.00000 0.00010 0.00006 2.10938 A10 2.05696 -0.00000 0.00000 0.00000 0.00001 2.05697 A11 2.11750 -0.00002 0.00000 -0.00010 -0.00010 2.11740 A12 2.10871 0.00003 0.00000 0.00009 0.00009 2.10880 A13 2.11982 -0.00000 0.00000 0.00001 0.00000 2.11982 A14 2.07618 0.00000 0.00000 0.00000 0.00001 2.07618 A15 2.08711 0.00000 0.00000 0.00000 0.00000 2.08712 A16 2.09342 0.00001 0.00000 0.00004 0.00004 2.09346 A17 2.09143 0.00000 0.00000 0.00001 0.00001 2.09144 A18 2.09832 -0.00001 0.00000 -0.00004 -0.00004 2.09828 A19 2.08542 -0.00001 0.00000 -0.00003 -0.00003 2.08538 A20 2.10291 0.00000 0.00000 -0.00000 -0.00000 2.10291 A21 2.09486 0.00001 0.00000 0.00003 0.00003 2.09489 A22 2.10124 0.00000 0.00000 0.00001 0.00002 2.10126 A23 2.07400 0.00000 0.00000 0.00002 0.00002 2.07402 A24 2.10791 -0.00001 0.00000 -0.00004 -0.00004 2.10787 A25 1.93228 -0.00000 0.00000 0.00002 0.00002 1.93230 A26 1.95366 -0.00000 0.00000 -0.00001 -0.00001 1.95365 A27 1.94067 -0.00002 0.00000 -0.00013 -0.00013 1.94054 A28 1.87631 0.00001 0.00000 0.00010 0.00010 1.87640 A29 1.88707 0.00001 0.00000 0.00003 0.00003 1.88710 A30 1.87079 0.00000 0.00000 -0.00001 -0.00001 1.87079 A31 1.89397 0.00001 0.00000 0.00003 0.00003 1.89400 A32 1.89543 0.00001 0.00000 0.00004 0.00004 1.89547 A33 1.98765 0.00000 0.00000 0.00002 0.00002 1.98767 A34 1.87596 -0.00001 0.00000 -0.00004 -0.00004 1.87593 A35 1.90069 -0.00000 0.00000 -0.00003 -0.00003 1.90066 A36 1.90700 -0.00001 0.00000 -0.00003 -0.00003 1.90697 D1 -0.08728 0.00029 0.00000 0.01665 0.01666 -0.07062 D2 -3.00161 -0.00029 0.00000 -0.01647 -0.01649 -3.01810 D3 3.07201 0.00029 0.00000 0.01647 0.01648 3.08848 D4 0.15767 -0.00029 0.00000 -0.01666 -0.01667 0.14100 D5 2.06756 0.00000 0.00000 -0.04383 -0.04383 2.02372 D6 -2.18139 0.00000 0.00000 -0.04383 -0.04383 -2.22523 D7 -0.05234 0.00000 0.00000 -0.04383 -0.04383 -0.09617 D8 -1.05654 -0.00000 0.00000 -0.04401 -0.04401 -1.10055 D9 0.97769 -0.00000 0.00000 -0.04401 -0.04401 0.93368 D10 3.10675 -0.00000 0.00000 -0.04401 -0.04401 3.06273 D11 -1.72788 -0.00105 0.00000 -0.07126 -0.07126 -1.79913 D12 1.40348 -0.00070 0.00000 -0.05269 -0.05270 1.35079 D13 1.18585 -0.00046 0.00000 -0.03792 -0.03792 1.14793 D14 -1.96597 -0.00011 0.00000 -0.01936 -0.01936 -1.98533 D15 -3.13115 0.00019 0.00000 0.01011 0.01011 -3.12104 D16 0.01614 0.00021 0.00000 0.01132 0.01132 0.02745 D17 0.02087 -0.00016 0.00000 -0.00881 -0.00881 0.01206 D18 -3.11502 -0.00015 0.00000 -0.00760 -0.00760 -3.12262 D19 3.14114 -0.00019 0.00000 -0.00981 -0.00981 3.13134 D20 -0.00878 -0.00021 0.00000 -0.01101 -0.01101 -0.01979 D21 -0.01075 0.00017 0.00000 0.00889 0.00889 -0.00187 D22 3.12251 0.00015 0.00000 0.00768 0.00768 3.13019 D23 -0.01654 0.00006 0.00000 0.00357 0.00357 -0.01297 D24 3.13828 0.00004 0.00000 0.00241 0.00241 3.14069 D25 3.11939 0.00005 0.00000 0.00236 0.00236 3.12175 D26 -0.00898 0.00003 0.00000 0.00121 0.00121 -0.00778 D27 3.06280 -0.00001 0.00000 -0.00095 -0.00095 3.06186 D28 -1.12722 -0.00000 0.00000 -0.00082 -0.00082 -1.12803 D29 0.96468 -0.00001 0.00000 -0.00091 -0.00091 0.96377 D30 -0.07292 0.00000 0.00000 0.00030 0.00030 -0.07263 D31 2.02024 0.00001 0.00000 0.00043 0.00043 2.02067 D32 -2.17105 0.00001 0.00000 0.00033 0.00033 -2.17072 D33 0.00194 0.00003 0.00000 0.00168 0.00168 0.00361 D34 -3.13372 -0.00001 0.00000 -0.00062 -0.00062 -3.13434 D35 3.13023 0.00006 0.00000 0.00284 0.00284 3.13307 D36 -0.00543 0.00001 0.00000 0.00055 0.00055 -0.00489 D37 0.00874 -0.00003 0.00000 -0.00179 -0.00179 0.00696 D38 -3.13277 -0.00005 0.00000 -0.00281 -0.00281 -3.13558 D39 -3.13880 0.00001 0.00000 0.00052 0.00052 -3.13829 D40 0.00287 -0.00001 0.00000 -0.00051 -0.00051 0.00236 D41 -0.00437 -0.00007 0.00000 -0.00343 -0.00343 -0.00781 D42 -3.13747 -0.00004 0.00000 -0.00220 -0.00220 -3.13967 D43 3.13714 -0.00005 0.00000 -0.00242 -0.00242 3.13473 D44 0.00405 -0.00002 0.00000 -0.00119 -0.00119 0.00286 Item Value Threshold Converged? Maximum Force 0.001055 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.147206 0.001800 NO RMS Displacement 0.040082 0.001200 NO Predicted change in Energy=-5.384708D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001943 0.021257 -0.009822 2 7 0 0.005578 -0.030109 1.363592 3 6 0 1.201722 -0.020038 2.151041 4 6 0 1.678468 -1.207276 2.722796 5 6 0 2.834537 -1.137674 3.501777 6 6 0 3.506704 0.063331 3.696679 7 6 0 3.026741 1.229623 3.112918 8 6 0 1.870808 1.183785 2.344450 9 1 0 1.479424 2.079406 1.878611 10 1 0 3.546645 2.169225 3.254427 11 1 0 4.405743 0.085914 4.301076 12 1 0 3.218674 -2.045570 3.953487 13 6 0 0.975533 -2.521057 2.500163 14 1 0 1.534782 -3.339437 2.954304 15 1 0 -0.028470 -2.526592 2.935958 16 1 0 0.866034 -2.734599 1.434337 17 8 0 1.009675 0.151790 -0.671535 18 6 0 -1.374345 -0.073121 -0.652775 19 1 0 -1.577878 0.863418 -1.174215 20 1 0 -1.354400 -0.866818 -1.400523 21 1 0 -2.181765 -0.266037 0.055494 22 1 0 -0.862345 -0.248909 1.828026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.374394 0.000000 3 C 2.473832 1.432109 0.000000 4 C 3.435153 2.455955 1.401330 0.000000 5 C 4.660479 3.715042 2.395763 1.395762 0.000000 6 C 5.103971 4.208314 2.776488 2.430090 1.390039 7 C 4.514928 3.711400 2.411960 2.812208 2.406709 8 C 3.225098 2.432016 1.390781 2.428438 2.767192 9 H 3.161740 2.624408 2.135181 3.399198 3.849753 10 H 5.278405 4.577278 3.392491 3.895315 3.391734 11 H 6.165688 5.291854 3.860003 3.406073 2.145865 12 H 5.509262 4.592779 3.379302 2.142328 1.084379 13 C 3.703897 2.904725 2.535379 1.506554 2.524455 14 H 4.737281 3.977496 3.431409 2.149500 2.614737 15 H 3.894850 2.950580 2.900393 2.167872 3.232035 16 H 3.230128 2.838953 2.827577 2.157055 3.271005 17 O 1.215843 2.276629 2.834316 3.716965 4.733854 18 C 1.518480 2.443721 3.807929 4.690464 6.009014 19 H 2.132748 3.121888 4.423121 5.484365 6.733399 20 H 2.133510 3.192171 4.456950 5.129908 6.453921 21 H 2.199642 2.559541 3.987457 4.785585 6.148161 22 H 2.047185 1.008397 2.101688 2.859163 4.154308 6 7 8 9 10 6 C 0.000000 7 C 1.389741 0.000000 8 C 2.400020 1.388822 0.000000 9 H 3.388185 2.154028 1.082739 0.000000 10 H 2.152202 1.083133 2.146528 2.484822 0.000000 11 H 1.083548 2.149752 3.385203 4.290185 2.484695 12 H 2.143915 3.386780 3.851555 4.934118 4.284944 13 C 3.810189 4.318625 3.814658 4.669528 5.401692 14 H 4.002302 4.809096 4.576501 5.524856 5.872224 15 H 4.447904 4.845077 4.209992 4.960538 5.910462 16 H 4.463153 4.816777 4.146276 4.873219 5.877575 17 O 5.032323 4.421806 3.301928 3.231039 5.091114 18 C 6.539190 5.936930 4.592840 4.380101 6.671617 19 H 7.086517 6.302073 4.937314 4.488370 6.897734 20 H 7.104715 6.630280 5.350865 5.240564 7.409882 21 H 6.762055 6.222007 4.874899 4.714780 6.998453 22 H 4.762137 4.354537 3.128806 3.302649 5.226967 11 12 13 14 15 11 H 0.000000 12 H 2.464381 0.000000 13 C 4.669682 2.714760 0.000000 14 H 4.667894 2.346903 1.090297 0.000000 15 H 5.324563 3.436669 1.094518 1.762047 0.000000 16 H 5.357520 3.515080 1.092509 1.767300 1.760191 17 O 6.021999 5.576638 4.147885 5.060742 4.611451 18 C 7.614154 6.797354 4.631990 5.669466 4.550813 19 H 8.147824 7.600161 5.610315 6.663130 5.548545 20 H 8.160586 7.139179 4.835333 5.781498 4.828872 21 H 7.845004 6.893897 4.585853 5.626864 4.247806 22 H 5.829308 4.939665 2.998703 4.070145 2.666589 16 17 18 19 20 16 H 0.000000 17 O 3.575832 0.000000 18 C 4.056945 2.394679 0.000000 19 H 5.071783 2.730299 1.091069 0.000000 20 H 4.056521 2.675413 1.090633 1.759226 0.000000 21 H 4.157413 3.299763 1.091232 1.775537 1.779173 22 H 3.053021 3.148464 2.539177 3.280657 3.323772 21 22 21 H 0.000000 22 H 2.209758 0.000000 Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.147000 -0.303404 0.203370 2 7 0 -1.135528 0.021177 -0.668715 3 6 0 0.255053 -0.133699 -0.363367 4 6 0 1.030031 0.983209 -0.023296 5 6 0 2.385521 0.780535 0.240751 6 6 0 2.953642 -0.486920 0.185940 7 6 0 2.168249 -1.585632 -0.141733 8 6 0 0.819905 -1.403336 -0.420235 9 1 0 0.188404 -2.244803 -0.676095 10 1 0 2.600626 -2.577922 -0.181567 11 1 0 4.007593 -0.614987 0.402416 12 1 0 3.002078 1.632596 0.504812 13 6 0 0.423696 2.359532 0.065005 14 1 0 1.158888 3.082830 0.418673 15 1 0 0.058939 2.708709 -0.906075 16 1 0 -0.425036 2.373669 0.752776 17 8 0 -1.945727 -0.818436 1.286193 18 6 0 -3.549624 0.005334 -0.289690 19 1 0 -4.094972 -0.933930 -0.393671 20 1 0 -4.061855 0.599458 0.468015 21 1 0 -3.576081 0.536760 -1.242409 22 1 0 -1.380917 0.543150 -1.495874 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1112281 0.7586255 0.6209097 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 385 symmetry adapted cartesian basis functions of A symmetry. There are 363 symmetry adapted basis functions of A symmetry. 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 584.0294746236 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.14D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385235/Gau-303850.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999936 -0.009916 -0.000005 0.005523 Ang= -1.30 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.725068174 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000189414 0.000846827 0.000145870 2 7 0.000526245 -0.001521710 0.000020008 3 6 -0.000556417 0.000653273 0.000011501 4 6 -0.000399355 0.000135298 0.000357009 5 6 0.000040502 0.000078800 0.000024016 6 6 0.000029065 -0.000089392 0.000115361 7 6 -0.000086443 -0.000043849 -0.000206094 8 6 0.000476614 0.000096318 -0.000386397 9 1 0.000066165 -0.000023600 0.000030307 10 1 -0.000020981 0.000004632 0.000009989 11 1 0.000004248 -0.000007677 -0.000008263 12 1 -0.000017631 -0.000002435 0.000006276 13 6 0.000054509 0.000010117 -0.000032592 14 1 -0.000021505 -0.000001513 0.000021872 15 1 -0.000019803 -0.000066602 0.000008856 16 1 -0.000087361 0.000013608 -0.000031633 17 8 0.000004645 0.000098318 -0.000036385 18 6 0.000088854 -0.000283979 -0.000061432 19 1 -0.000104609 0.000136518 -0.000033709 20 1 0.000057920 0.000111314 0.000118542 21 1 -0.000036674 0.000101176 0.000021445 22 1 0.000191426 -0.000245442 -0.000094546 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521710 RMS 0.000280275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000955581 RMS 0.000185863 Search for a saddle point. Step number 2 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.00111 0.00680 0.00816 0.01135 0.01523 Eigenvalues --- 0.01690 0.01916 0.02031 0.02116 0.02181 Eigenvalues --- 0.02199 0.02222 0.02223 0.02227 0.02231 Eigenvalues --- 0.06841 0.07087 0.07174 0.07567 0.15785 Eigenvalues --- 0.15992 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21990 0.22018 0.22488 0.24474 0.24903 Eigenvalues --- 0.24996 0.24999 0.25000 0.30511 0.31697 Eigenvalues --- 0.34295 0.34524 0.34671 0.34684 0.34735 Eigenvalues --- 0.34779 0.35470 0.35569 0.35618 0.35665 Eigenvalues --- 0.40636 0.42382 0.42618 0.46110 0.46237 Eigenvalues --- 0.46857 0.47241 0.47411 0.50141 0.97249 Eigenvectors required to have negative eigenvalues: D12 D11 D5 D6 D14 1 0.44797 0.43548 0.28254 0.28018 0.27723 D7 D13 D8 D9 D10 1 0.27700 0.26474 0.25666 0.25430 0.25111 RFO step: Lambda0=7.463448302D-04 Lambda=-1.31251952D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13881262 RMS(Int)= 0.01946243 Iteration 2 RMS(Cart)= 0.03348422 RMS(Int)= 0.00091994 Iteration 3 RMS(Cart)= 0.00114552 RMS(Int)= 0.00018536 Iteration 4 RMS(Cart)= 0.00000194 RMS(Int)= 0.00018536 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59723 -0.00012 0.00000 0.00073 0.00073 2.59796 R2 2.29761 0.00003 0.00000 -0.00011 -0.00011 2.29750 R3 2.86951 -0.00003 0.00000 0.00029 0.00029 2.86980 R4 2.70629 -0.00049 0.00000 0.00380 0.00380 2.71009 R5 1.90559 -0.00015 0.00000 0.00106 0.00106 1.90666 R6 2.64813 -0.00011 0.00000 0.00077 0.00077 2.64890 R7 2.62819 0.00016 0.00000 -0.00110 -0.00110 2.62710 R8 2.63761 0.00003 0.00000 -0.00017 -0.00017 2.63744 R9 2.84697 0.00008 0.00000 -0.00078 -0.00078 2.84620 R10 2.62679 -0.00005 0.00000 0.00036 0.00036 2.62716 R11 2.04918 -0.00000 0.00000 0.00002 0.00002 2.04920 R12 2.62623 0.00010 0.00000 -0.00065 -0.00065 2.62558 R13 2.04761 -0.00000 0.00000 0.00001 0.00001 2.04762 R14 2.62449 -0.00010 0.00000 0.00067 0.00068 2.62517 R15 2.04682 -0.00000 0.00000 0.00004 0.00004 2.04687 R16 2.04608 -0.00006 0.00000 0.00050 0.00050 2.04658 R17 2.06036 -0.00000 0.00000 0.00001 0.00001 2.06037 R18 2.06834 0.00002 0.00000 -0.00020 -0.00020 2.06814 R19 2.06454 0.00004 0.00000 -0.00034 -0.00034 2.06420 R20 2.06182 0.00015 0.00000 -0.00139 -0.00139 2.06043 R21 2.06100 -0.00016 0.00000 0.00147 0.00147 2.06247 R22 2.06213 0.00002 0.00000 -0.00021 -0.00021 2.06192 A1 2.14517 0.00007 0.00000 -0.00082 -0.00085 2.14432 A2 2.01058 -0.00008 0.00000 0.00111 0.00108 2.01166 A3 2.12730 0.00001 0.00000 -0.00006 -0.00009 2.12721 A4 2.15768 0.00041 0.00000 -0.00869 -0.00975 2.14793 A5 2.05289 -0.00008 0.00000 -0.00466 -0.00573 2.04716 A6 2.05688 -0.00025 0.00000 -0.00072 -0.00182 2.05506 A7 2.09733 -0.00046 0.00000 0.00585 0.00584 2.10317 A8 2.07644 0.00043 0.00000 -0.00550 -0.00551 2.07093 A9 2.10938 0.00003 0.00000 -0.00041 -0.00041 2.10897 A10 2.05697 0.00002 0.00000 -0.00016 -0.00016 2.05681 A11 2.11740 -0.00006 0.00000 0.00076 0.00075 2.11815 A12 2.10880 0.00005 0.00000 -0.00060 -0.00060 2.10819 A13 2.11982 0.00000 0.00000 -0.00000 -0.00000 2.11982 A14 2.07618 -0.00001 0.00000 0.00024 0.00024 2.07642 A15 2.08712 0.00001 0.00000 -0.00023 -0.00023 2.08688 A16 2.09346 -0.00004 0.00000 0.00054 0.00054 2.09400 A17 2.09144 0.00001 0.00000 -0.00016 -0.00016 2.09128 A18 2.09828 0.00002 0.00000 -0.00038 -0.00038 2.09791 A19 2.08538 0.00007 0.00000 -0.00100 -0.00100 2.08438 A20 2.10291 -0.00002 0.00000 0.00027 0.00027 2.10318 A21 2.09489 -0.00004 0.00000 0.00073 0.00073 2.09562 A22 2.10126 -0.00008 0.00000 0.00109 0.00109 2.10235 A23 2.07402 0.00009 0.00000 -0.00152 -0.00153 2.07250 A24 2.10787 -0.00001 0.00000 0.00046 0.00046 2.10833 A25 1.93230 0.00000 0.00000 -0.00018 -0.00018 1.93212 A26 1.95365 0.00007 0.00000 -0.00097 -0.00097 1.95268 A27 1.94054 0.00002 0.00000 -0.00063 -0.00063 1.93991 A28 1.87640 -0.00005 0.00000 0.00144 0.00144 1.87785 A29 1.88710 0.00002 0.00000 -0.00113 -0.00113 1.88597 A30 1.87079 -0.00006 0.00000 0.00157 0.00157 1.87236 A31 1.89400 0.00007 0.00000 -0.00114 -0.00114 1.89286 A32 1.89547 -0.00008 0.00000 0.00106 0.00106 1.89653 A33 1.98767 0.00001 0.00000 0.00006 0.00006 1.98773 A34 1.87593 0.00002 0.00000 -0.00091 -0.00091 1.87501 A35 1.90066 -0.00009 0.00000 0.00270 0.00270 1.90336 A36 1.90697 0.00007 0.00000 -0.00183 -0.00183 1.90514 D1 -0.07062 0.00018 0.00000 -0.03262 -0.03251 -0.10314 D2 -3.01810 -0.00027 0.00000 0.05335 0.05324 -2.96486 D3 3.08848 0.00023 0.00000 -0.04715 -0.04703 3.04145 D4 0.14100 -0.00022 0.00000 0.03883 0.03872 0.17972 D5 2.02372 -0.00004 0.00000 0.21582 0.21582 2.23955 D6 -2.22523 -0.00002 0.00000 0.21469 0.21469 -2.01053 D7 -0.09617 0.00002 0.00000 0.21316 0.21316 0.11699 D8 -1.10055 0.00000 0.00000 0.20147 0.20147 -0.89909 D9 0.93368 0.00003 0.00000 0.20034 0.20034 1.13402 D10 3.06273 0.00006 0.00000 0.19881 0.19880 -3.02165 D11 -1.79913 -0.00091 0.00000 0.22833 0.22831 -1.57083 D12 1.35079 -0.00096 0.00000 0.23620 0.23618 1.58697 D13 1.14793 -0.00045 0.00000 0.14176 0.14178 1.28971 D14 -1.98533 -0.00049 0.00000 0.14964 0.14966 -1.83567 D15 -3.12104 -0.00003 0.00000 0.00439 0.00441 -3.11663 D16 0.02745 -0.00003 0.00000 0.00567 0.00569 0.03315 D17 0.01206 0.00002 0.00000 -0.00366 -0.00366 0.00840 D18 -3.12262 0.00001 0.00000 -0.00238 -0.00238 -3.12501 D19 3.13134 0.00005 0.00000 -0.00765 -0.00762 3.12372 D20 -0.01979 0.00002 0.00000 -0.00379 -0.00377 -0.02357 D21 -0.00187 0.00000 0.00000 0.00026 0.00025 -0.00162 D22 3.13019 -0.00002 0.00000 0.00411 0.00410 3.13429 D23 -0.01297 -0.00002 0.00000 0.00286 0.00287 -0.01010 D24 3.14069 -0.00002 0.00000 0.00274 0.00274 -3.13975 D25 3.12175 -0.00001 0.00000 0.00160 0.00160 3.12336 D26 -0.00778 -0.00001 0.00000 0.00147 0.00148 -0.00630 D27 3.06186 0.00000 0.00000 0.01138 0.01139 3.07324 D28 -1.12803 -0.00002 0.00000 0.01244 0.01244 -1.11559 D29 0.96377 -0.00004 0.00000 0.01335 0.01335 0.97712 D30 -0.07263 -0.00001 0.00000 0.01270 0.01270 -0.05993 D31 2.02067 -0.00003 0.00000 0.01376 0.01376 2.03443 D32 -2.17072 -0.00005 0.00000 0.01467 0.01466 -2.15605 D33 0.00361 -0.00001 0.00000 0.00135 0.00135 0.00496 D34 -3.13434 0.00001 0.00000 -0.00140 -0.00141 -3.13575 D35 3.13307 -0.00001 0.00000 0.00147 0.00148 3.13455 D36 -0.00489 0.00001 0.00000 -0.00128 -0.00127 -0.00616 D37 0.00696 0.00003 0.00000 -0.00482 -0.00482 0.00213 D38 -3.13558 0.00000 0.00000 -0.00069 -0.00069 -3.13627 D39 -3.13829 0.00001 0.00000 -0.00206 -0.00206 -3.14035 D40 0.00236 -0.00001 0.00000 0.00207 0.00207 0.00443 D41 -0.00781 -0.00003 0.00000 0.00403 0.00404 -0.00377 D42 -3.13967 -0.00000 0.00000 0.00011 0.00012 -3.13955 D43 3.13473 -0.00000 0.00000 -0.00007 -0.00007 3.13465 D44 0.00286 0.00003 0.00000 -0.00400 -0.00399 -0.00113 Item Value Threshold Converged? Maximum Force 0.000956 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.617951 0.001800 NO RMS Displacement 0.162043 0.001200 NO Predicted change in Energy= 4.568907D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005469 -0.063786 0.014546 2 7 0 0.001653 0.072088 1.382576 3 6 0 1.202320 0.037633 2.166102 4 6 0 1.685696 -1.176026 2.674281 5 6 0 2.842038 -1.141515 3.455041 6 6 0 3.506359 0.051667 3.715299 7 6 0 3.017665 1.245299 3.198729 8 6 0 1.863221 1.232728 2.426124 9 1 0 1.463854 2.149786 2.010902 10 1 0 3.531193 2.179181 3.392062 11 1 0 4.405141 0.047091 4.320492 12 1 0 3.232930 -2.070115 3.856044 13 6 0 0.991083 -2.480179 2.382456 14 1 0 1.549535 -3.316855 2.803002 15 1 0 -0.017362 -2.509009 2.806653 16 1 0 0.895322 -2.643591 1.306673 17 8 0 1.012300 -0.119307 -0.648172 18 6 0 -1.382203 -0.136762 -0.622261 19 1 0 -1.430171 0.598612 -1.425846 20 1 0 -1.506470 -1.122714 -1.073517 21 1 0 -2.201740 0.043693 0.075119 22 1 0 -0.876974 -0.047410 1.863962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.374779 0.000000 3 C 2.469460 1.434120 0.000000 4 C 3.342350 2.462172 1.401737 0.000000 5 C 4.594214 3.719642 2.395919 1.395673 0.000000 6 C 5.103120 4.210104 2.776473 2.430177 1.390231 7 C 4.581710 3.710952 2.412520 2.812828 2.406953 8 C 3.314914 2.429303 1.390199 2.428002 2.766548 9 H 3.323288 2.617184 2.133934 3.398574 3.849362 10 H 5.380194 4.575536 3.393060 3.895957 3.392039 11 H 6.164977 5.293646 3.859994 3.406084 2.145946 12 H 5.410146 4.598721 3.379627 2.142403 1.084388 13 C 3.526906 2.914241 2.535904 1.506142 2.523587 14 H 4.558068 3.987291 3.432024 2.149014 2.613010 15 H 3.711484 2.947952 2.895395 2.166742 3.235215 16 H 3.022649 2.859951 2.832283 2.156106 3.265183 17 O 1.215784 2.276396 2.825044 3.550889 4.607517 18 C 1.518633 2.445005 3.805935 4.621609 5.956353 19 H 2.131496 3.196025 4.488518 5.446926 6.715867 20 H 2.134997 3.119997 4.379392 4.923287 6.278353 21 H 2.199733 2.562263 3.994981 4.832755 6.186137 22 H 2.044536 1.008959 2.102851 2.915076 4.190423 6 7 8 9 10 6 C 0.000000 7 C 1.389397 0.000000 8 C 2.399329 1.389179 0.000000 9 H 3.388052 2.154845 1.083004 0.000000 10 H 2.152072 1.083155 2.147310 2.486435 0.000000 11 H 1.083554 2.149220 3.384631 4.290303 2.484266 12 H 2.143952 3.386794 3.850915 4.933735 4.284945 13 C 3.809636 4.318857 3.814212 4.668848 5.401953 14 H 4.001048 4.808873 4.575931 5.524394 5.871999 15 H 4.449642 4.843546 4.204996 4.952937 5.908813 16 H 4.459082 4.817436 4.149199 4.878076 5.878418 17 O 5.028861 4.547779 3.464587 3.524678 5.286905 18 C 6.538194 5.989065 4.658426 4.501321 6.754247 19 H 7.148415 6.448887 5.107465 4.753183 7.094051 20 H 7.031385 6.657880 5.399111 5.389408 7.498130 21 H 6.770035 6.200241 4.844062 4.649673 6.959090 22 H 4.759293 4.315195 3.076271 3.213835 5.169597 11 12 13 14 15 11 H 0.000000 12 H 2.464214 0.000000 13 C 4.668926 2.713944 0.000000 14 H 4.666197 2.344585 1.090300 0.000000 15 H 5.327654 3.443581 1.094411 1.762894 0.000000 16 H 5.351795 3.506078 1.092329 1.766432 1.760979 17 O 6.018861 5.387468 3.841728 4.735350 4.325124 18 C 7.613013 6.715097 4.489145 5.517292 4.387232 19 H 8.208254 7.534253 5.463020 6.487888 5.437590 20 H 8.087702 6.903626 4.474844 5.401928 4.381207 21 H 7.853285 6.949764 4.678446 5.727713 4.330020 22 H 5.826166 4.995101 3.110762 4.178398 2.772556 16 17 18 19 20 16 H 0.000000 17 O 3.194857 0.000000 18 C 3.897705 2.394707 0.000000 19 H 4.835954 2.661925 1.090332 0.000000 20 H 3.707691 2.744438 1.091410 1.758670 0.000000 21 H 4.281357 3.298449 1.091120 1.776555 1.778559 22 H 3.192454 3.144097 2.538612 3.397971 3.190819 21 22 21 H 0.000000 22 H 2.227839 0.000000 Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.123103 -0.306779 0.227926 2 7 0 -1.123156 -0.197765 -0.709218 3 6 0 0.270704 -0.221743 -0.372646 4 6 0 0.951835 0.967198 -0.077105 5 6 0 2.314345 0.883031 0.213389 6 6 0 2.979923 -0.337479 0.223629 7 6 0 2.288713 -1.507599 -0.065285 8 6 0 0.933791 -1.443592 -0.365129 9 1 0 0.372983 -2.341928 -0.591811 10 1 0 2.797708 -2.463653 -0.054923 11 1 0 4.037224 -0.372717 0.458068 12 1 0 2.858813 1.791437 0.446304 13 6 0 0.240673 2.294774 -0.061127 14 1 0 0.916097 3.090059 0.255229 15 1 0 -0.145567 2.562479 -1.049503 16 1 0 -0.608610 2.278670 0.625635 17 8 0 -1.904947 -0.536340 1.401740 18 6 0 -3.533368 -0.123820 -0.304920 19 1 0 -4.137336 -0.971911 0.018786 20 1 0 -3.962670 0.773576 0.144030 21 1 0 -3.587955 -0.041753 -1.391580 22 1 0 -1.380108 0.146863 -1.622019 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1601567 0.7545612 0.6312101 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 385 symmetry adapted cartesian basis functions of A symmetry. There are 363 symmetry adapted basis functions of A symmetry. 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 585.1320169344 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.08D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385235/Gau-303850.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.998706 0.047323 0.000508 -0.018623 Ang= 5.83 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.724614545 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000439257 -0.000213681 0.000348331 2 7 0.000018753 -0.002417205 -0.000908739 3 6 -0.000256528 0.000594602 0.001059975 4 6 -0.000190548 0.000094769 -0.000196190 5 6 0.000120963 0.000096393 -0.000394734 6 6 -0.000143073 0.000085614 0.000335545 7 6 0.000276368 0.000015113 -0.000208049 8 6 0.000126488 0.000168166 -0.000116491 9 1 0.000103773 -0.000019944 -0.000059095 10 1 -0.000042071 0.000001012 0.000045209 11 1 0.000040539 -0.000018680 -0.000022219 12 1 -0.000057270 0.000020627 0.000014098 13 6 -0.000171891 -0.000118073 -0.000026341 14 1 -0.000013219 -0.000002168 0.000048514 15 1 0.000055393 0.000061306 -0.000053648 16 1 0.000047154 0.000038255 -0.000047115 17 8 0.000290590 0.000420846 0.000002783 18 6 0.000109439 0.000676356 -0.000237841 19 1 -0.000007133 -0.000041826 0.000036393 20 1 -0.000049987 -0.000131902 0.000078342 21 1 0.000046135 -0.000183100 0.000157620 22 1 0.000135381 0.000873524 0.000143653 ------------------------------------------------------------------- Cartesian Forces: Max 0.002417205 RMS 0.000406760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000638228 RMS 0.000184455 Search for a saddle point. Step number 3 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.00114 0.00680 0.00798 0.01140 0.01523 Eigenvalues --- 0.01681 0.01927 0.02031 0.02116 0.02181 Eigenvalues --- 0.02199 0.02222 0.02223 0.02227 0.02231 Eigenvalues --- 0.06841 0.07087 0.07174 0.07567 0.15776 Eigenvalues --- 0.15992 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21990 0.22018 0.22487 0.24473 0.24898 Eigenvalues --- 0.24994 0.24999 0.25000 0.30511 0.31697 Eigenvalues --- 0.34295 0.34524 0.34671 0.34684 0.34735 Eigenvalues --- 0.34779 0.35470 0.35569 0.35618 0.35665 Eigenvalues --- 0.40636 0.42382 0.42617 0.46110 0.46237 Eigenvalues --- 0.46857 0.47241 0.47411 0.50140 0.97249 Eigenvectors required to have negative eigenvalues: D11 D12 D13 D14 D8 1 -0.40594 -0.40456 -0.29932 -0.29795 -0.28874 D9 D10 D5 D6 D7 1 -0.28865 -0.28082 -0.27930 -0.27921 -0.27138 RFO step: Lambda0=1.079963495D-04 Lambda=-1.17759439D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06658087 RMS(Int)= 0.00409201 Iteration 2 RMS(Cart)= 0.00439451 RMS(Int)= 0.00002888 Iteration 3 RMS(Cart)= 0.00002160 RMS(Int)= 0.00002438 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59796 -0.00043 0.00000 -0.00084 -0.00084 2.59711 R2 2.29750 0.00022 0.00000 0.00027 0.00027 2.29777 R3 2.86980 -0.00012 0.00000 -0.00041 -0.00041 2.86940 R4 2.71009 0.00010 0.00000 0.00250 0.00250 2.71259 R5 1.90666 -0.00015 0.00000 0.00012 0.00012 1.90678 R6 2.64890 -0.00046 0.00000 -0.00107 -0.00107 2.64783 R7 2.62710 0.00027 0.00000 0.00022 0.00022 2.62731 R8 2.63744 -0.00004 0.00000 -0.00028 -0.00028 2.63716 R9 2.84620 0.00007 0.00000 -0.00011 -0.00011 2.84608 R10 2.62716 0.00009 0.00000 0.00049 0.00049 2.62764 R11 2.04920 -0.00003 0.00000 -0.00013 -0.00013 2.04907 R12 2.62558 0.00000 0.00000 -0.00031 -0.00031 2.62527 R13 2.04762 0.00002 0.00000 0.00009 0.00009 2.04771 R14 2.62517 0.00008 0.00000 0.00068 0.00068 2.62585 R15 2.04687 -0.00001 0.00000 -0.00002 -0.00002 2.04684 R16 2.04658 -0.00003 0.00000 0.00015 0.00015 2.04673 R17 2.06037 0.00001 0.00000 0.00006 0.00006 2.06043 R18 2.06814 -0.00007 0.00000 -0.00042 -0.00042 2.06771 R19 2.06420 0.00004 0.00000 -0.00004 -0.00004 2.06416 R20 2.06043 -0.00005 0.00000 -0.00102 -0.00102 2.05941 R21 2.06247 0.00009 0.00000 0.00122 0.00122 2.06369 R22 2.06192 0.00004 0.00000 0.00003 0.00003 2.06195 A1 2.14432 -0.00017 0.00000 -0.00154 -0.00167 2.14265 A2 2.01166 -0.00011 0.00000 -0.00010 -0.00023 2.01142 A3 2.12721 0.00028 0.00000 0.00156 0.00143 2.12863 A4 2.14793 0.00033 0.00000 -0.00040 -0.00044 2.14749 A5 2.04716 0.00017 0.00000 0.00345 0.00341 2.05057 A6 2.05506 -0.00031 0.00000 0.00089 0.00085 2.05591 A7 2.10317 -0.00054 0.00000 0.00031 0.00030 2.10346 A8 2.07093 0.00040 0.00000 -0.00072 -0.00074 2.07019 A9 2.10897 0.00014 0.00000 0.00056 0.00054 2.10951 A10 2.05681 -0.00008 0.00000 -0.00079 -0.00079 2.05602 A11 2.11815 -0.00014 0.00000 -0.00030 -0.00030 2.11785 A12 2.10819 0.00023 0.00000 0.00108 0.00108 2.10927 A13 2.11982 0.00013 0.00000 0.00071 0.00071 2.12053 A14 2.07642 -0.00009 0.00000 -0.00045 -0.00045 2.07597 A15 2.08688 -0.00004 0.00000 -0.00022 -0.00023 2.08666 A16 2.09400 -0.00004 0.00000 0.00014 0.00013 2.09413 A17 2.09128 0.00000 0.00000 -0.00014 -0.00014 2.09114 A18 2.09791 0.00003 0.00000 -0.00001 -0.00001 2.09789 A19 2.08438 -0.00009 0.00000 -0.00097 -0.00098 2.08340 A20 2.10318 0.00005 0.00000 0.00040 0.00040 2.10358 A21 2.09562 0.00004 0.00000 0.00058 0.00058 2.09620 A22 2.10235 -0.00006 0.00000 0.00035 0.00035 2.10270 A23 2.07250 0.00007 0.00000 -0.00035 -0.00035 2.07215 A24 2.10833 -0.00001 0.00000 -0.00001 -0.00001 2.10832 A25 1.93212 0.00002 0.00000 0.00024 0.00024 1.93236 A26 1.95268 -0.00005 0.00000 -0.00109 -0.00109 1.95159 A27 1.93991 -0.00008 0.00000 -0.00117 -0.00117 1.93874 A28 1.87785 0.00003 0.00000 0.00117 0.00117 1.87902 A29 1.88597 0.00004 0.00000 -0.00013 -0.00013 1.88584 A30 1.87236 0.00005 0.00000 0.00109 0.00109 1.87345 A31 1.89286 0.00012 0.00000 0.00125 0.00125 1.89411 A32 1.89653 -0.00003 0.00000 -0.00012 -0.00012 1.89641 A33 1.98773 -0.00021 0.00000 -0.00227 -0.00227 1.98546 A34 1.87501 0.00005 0.00000 0.00077 0.00077 1.87578 A35 1.90336 0.00013 0.00000 0.00350 0.00350 1.90686 A36 1.90514 -0.00004 0.00000 -0.00296 -0.00296 1.90218 D1 -0.10314 0.00017 0.00000 -0.00913 -0.00910 -0.11224 D2 -2.96486 -0.00059 0.00000 -0.02563 -0.02562 -2.99048 D3 3.04145 0.00047 0.00000 0.02069 0.02068 3.06213 D4 0.17972 -0.00029 0.00000 0.00419 0.00417 0.18389 D5 2.23955 -0.00017 0.00000 0.07991 0.07990 2.31944 D6 -2.01053 -0.00006 0.00000 0.08144 0.08142 -1.92911 D7 0.11699 -0.00028 0.00000 0.07603 0.07602 0.19300 D8 -0.89909 0.00013 0.00000 0.10941 0.10942 -0.78967 D9 1.13402 0.00024 0.00000 0.11094 0.11095 1.24496 D10 -3.02165 0.00002 0.00000 0.10553 0.10554 -2.91611 D11 -1.57083 -0.00043 0.00000 0.09244 0.09244 -1.47839 D12 1.58697 -0.00064 0.00000 0.08244 0.08244 1.66942 D13 1.28971 0.00040 0.00000 0.10939 0.10938 1.39910 D14 -1.83567 0.00019 0.00000 0.09939 0.09939 -1.73629 D15 -3.11663 -0.00012 0.00000 -0.00583 -0.00583 -3.12246 D16 0.03315 -0.00011 0.00000 -0.00406 -0.00406 0.02909 D17 0.00840 0.00009 0.00000 0.00437 0.00437 0.01278 D18 -3.12501 0.00010 0.00000 0.00615 0.00615 -3.11886 D19 3.12372 0.00010 0.00000 0.00341 0.00341 3.12712 D20 -0.02357 0.00006 0.00000 0.00282 0.00282 -0.02075 D21 -0.00162 -0.00009 0.00000 -0.00662 -0.00662 -0.00824 D22 3.13429 -0.00014 0.00000 -0.00721 -0.00721 3.12708 D23 -0.01010 0.00002 0.00000 0.00271 0.00271 -0.00739 D24 -3.13975 -0.00004 0.00000 -0.00132 -0.00132 -3.14108 D25 3.12336 0.00000 0.00000 0.00094 0.00094 3.12430 D26 -0.00630 -0.00006 0.00000 -0.00309 -0.00309 -0.00939 D27 3.07324 0.00003 0.00000 0.01486 0.01486 3.08810 D28 -1.11559 0.00005 0.00000 0.01578 0.01578 -1.09981 D29 0.97712 0.00002 0.00000 0.01563 0.01563 0.99275 D30 -0.05993 0.00005 0.00000 0.01669 0.01669 -0.04323 D31 2.03443 0.00006 0.00000 0.01761 0.01761 2.05204 D32 -2.15605 0.00003 0.00000 0.01747 0.01747 -2.13859 D33 0.00496 -0.00013 0.00000 -0.00761 -0.00761 -0.00265 D34 -3.13575 -0.00001 0.00000 -0.00161 -0.00161 -3.13736 D35 3.13455 -0.00007 0.00000 -0.00355 -0.00355 3.13100 D36 -0.00616 0.00005 0.00000 0.00245 0.00245 -0.00372 D37 0.00213 0.00012 0.00000 0.00533 0.00532 0.00746 D38 -3.13627 0.00007 0.00000 0.00422 0.00421 -3.13206 D39 -3.14035 0.00001 0.00000 -0.00070 -0.00070 -3.14104 D40 0.00443 -0.00005 0.00000 -0.00180 -0.00181 0.00263 D41 -0.00377 -0.00002 0.00000 0.00168 0.00168 -0.00209 D42 -3.13955 0.00003 0.00000 0.00228 0.00228 -3.13727 D43 3.13465 0.00004 0.00000 0.00279 0.00278 3.13744 D44 -0.00113 0.00009 0.00000 0.00339 0.00339 0.00225 Item Value Threshold Converged? Maximum Force 0.000638 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.289334 0.001800 NO RMS Displacement 0.067262 0.001200 NO Predicted change in Energy=-7.005292D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010547 -0.121109 0.028231 2 7 0 0.000411 0.089875 1.386229 3 6 0 1.199080 0.049468 2.174933 4 6 0 1.691888 -1.169770 2.658540 5 6 0 2.848462 -1.140766 3.438916 6 6 0 3.502119 0.052713 3.724918 7 6 0 3.007307 1.251799 3.227610 8 6 0 1.853460 1.244130 2.453402 9 1 0 1.449734 2.164938 2.050676 10 1 0 3.514426 2.185568 3.437617 11 1 0 4.400623 0.043153 4.330555 12 1 0 3.246283 -2.073725 3.822424 13 6 0 1.008010 -2.473116 2.339345 14 1 0 1.564739 -3.312949 2.755945 15 1 0 -0.005977 -2.511256 2.748762 16 1 0 0.929107 -2.621408 1.260030 17 8 0 1.006399 -0.245582 -0.626600 18 6 0 -1.386996 -0.144590 -0.612419 19 1 0 -1.364994 0.482690 -1.503308 20 1 0 -1.604787 -1.164906 -0.935075 21 1 0 -2.185330 0.196802 0.048406 22 1 0 -0.883496 0.048554 1.871131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.374333 0.000000 3 C 2.469944 1.435442 0.000000 4 C 3.304013 2.463042 1.401170 0.000000 5 C 4.565786 3.720134 2.394738 1.395525 0.000000 6 C 5.102404 4.211034 2.776050 2.430754 1.390488 7 C 4.607423 3.712435 2.413175 2.813924 2.407124 8 C 3.349605 2.430011 1.390315 2.427983 2.765681 9 H 3.383595 2.616852 2.133889 3.398296 3.848549 10 H 5.419420 4.576946 3.393837 3.897038 3.392346 11 H 6.164040 5.294630 3.859614 3.406473 2.146133 12 H 5.368012 4.599119 3.378345 2.141940 1.084321 13 C 3.451180 2.914208 2.535146 1.506082 2.524178 14 H 4.484394 3.987788 3.431782 2.149155 2.613957 15 H 3.621342 2.936396 2.887689 2.165749 3.240737 16 H 2.941390 2.868703 2.836108 2.155207 3.259412 17 O 1.215927 2.275088 2.823609 3.480828 4.552249 18 C 1.518419 2.444272 3.807201 4.607569 5.945148 19 H 2.131833 3.219947 4.504621 5.421820 6.694356 20 H 2.135199 3.088623 4.359877 4.876695 6.242100 21 H 2.197988 2.564891 3.999757 4.869614 6.214797 22 H 2.046242 1.009024 2.104618 2.955830 4.218998 6 7 8 9 10 6 C 0.000000 7 C 1.389230 0.000000 8 C 2.398813 1.389539 0.000000 9 H 3.387752 2.155233 1.083084 0.000000 10 H 2.152154 1.083143 2.147974 2.487365 0.000000 11 H 1.083604 2.149102 3.384388 4.290404 2.484477 12 H 2.143990 3.386742 3.849979 4.932843 4.285038 13 C 3.810538 4.319860 3.813884 4.667975 5.402931 14 H 4.002503 4.810446 4.576228 5.524299 5.873640 15 H 4.453487 4.844560 4.200913 4.947041 5.909985 16 H 4.454995 4.815809 4.149813 4.879065 5.876460 17 O 5.025267 4.593551 3.524651 3.629732 5.358969 18 C 6.538721 6.000469 4.672083 4.524714 6.771734 19 H 7.155978 6.487691 5.156917 4.835644 7.149915 20 H 7.019874 6.666320 5.407838 5.415965 7.520138 21 H 6.773816 6.179307 4.815883 4.593074 6.923089 22 H 4.761319 4.292573 3.042922 3.155199 5.134436 11 12 13 14 15 11 H 0.000000 12 H 2.464116 0.000000 13 C 4.669726 2.714573 0.000000 14 H 4.667446 2.345346 1.090331 0.000000 15 H 5.333403 3.452735 1.094187 1.763494 0.000000 16 H 5.345973 3.497874 1.092309 1.766358 1.761488 17 O 6.014774 5.305940 3.709278 4.600228 4.189422 18 C 7.613460 6.697512 4.457690 5.486084 4.336573 19 H 8.213981 7.494168 5.397585 6.413380 5.375011 20 H 8.077823 6.855117 4.388616 5.318234 4.235506 21 H 7.857174 6.992920 4.751240 5.806215 4.401714 22 H 5.828439 5.036535 3.186822 4.251641 2.844803 16 17 18 19 20 16 H 0.000000 17 O 3.034781 0.000000 18 C 3.873632 2.395567 0.000000 19 H 4.747037 2.631065 1.089792 0.000000 20 H 3.655202 2.785428 1.092055 1.759251 0.000000 21 H 4.371505 3.292183 1.091135 1.778341 1.777221 22 H 3.284459 3.145931 2.541424 3.436154 3.141264 21 22 21 H 0.000000 22 H 2.244789 0.000000 Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.115119 -0.282293 0.240724 2 7 0 -1.118383 -0.275743 -0.705462 3 6 0 0.277557 -0.255392 -0.371649 4 6 0 0.928042 0.956857 -0.105946 5 6 0 2.291160 0.912915 0.189808 6 6 0 2.987270 -0.290091 0.230603 7 6 0 2.324843 -1.484514 -0.023374 8 6 0 0.968755 -1.460835 -0.325505 9 1 0 0.428613 -2.378504 -0.523500 10 1 0 2.856557 -2.427397 0.014722 11 1 0 4.044756 -0.292871 0.467062 12 1 0 2.812935 1.840164 0.398882 13 6 0 0.183542 2.265925 -0.124496 14 1 0 0.841847 3.088053 0.157574 15 1 0 -0.220823 2.489766 -1.116277 16 1 0 -0.656434 2.250139 0.573594 17 8 0 -1.891480 -0.385902 1.431408 18 6 0 -3.528621 -0.195278 -0.307032 19 1 0 -4.137738 -0.953536 0.184564 20 1 0 -3.945071 0.779884 -0.045858 21 1 0 -3.590173 -0.329572 -1.388120 22 1 0 -1.378532 -0.052471 -1.654462 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1818921 0.7538485 0.6343652 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 385 symmetry adapted cartesian basis functions of A symmetry. There are 363 symmetry adapted basis functions of A symmetry. 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 585.6797287254 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.06D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385235/Gau-303850.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999691 0.024194 -0.000137 -0.005778 Ang= 2.85 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.724603475 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000230339 0.004806457 -0.000072331 2 7 0.000167464 -0.003228996 -0.000289541 3 6 -0.000210974 0.000515491 -0.000017768 4 6 -0.000020828 -0.000181308 -0.000170631 5 6 0.000026256 0.000074785 -0.000003488 6 6 0.000129008 -0.000089892 -0.000136942 7 6 -0.000162326 -0.000012489 0.000125600 8 6 -0.000165749 0.000182793 0.000117740 9 1 0.000114618 0.000020159 -0.000042878 10 1 -0.000037014 0.000004212 0.000001382 11 1 -0.000007405 -0.000019973 0.000001348 12 1 0.000002732 -0.000007467 0.000016298 13 6 -0.000078488 -0.000163208 0.000076979 14 1 0.000000995 0.000017620 0.000077417 15 1 0.000035000 0.000103044 -0.000065073 16 1 0.000122159 0.000051283 -0.000002342 17 8 0.000308210 -0.001612508 0.000089890 18 6 -0.000006745 -0.001222269 -0.000089032 19 1 0.000222064 0.000021171 0.000214254 20 1 -0.000382415 -0.000057149 -0.000062694 21 1 0.000062866 -0.000236403 0.000190628 22 1 0.000110911 0.001034649 0.000041184 ------------------------------------------------------------------- Cartesian Forces: Max 0.004806457 RMS 0.000778203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000985447 RMS 0.000253402 Search for a saddle point. Step number 4 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.00402 0.00677 0.00803 0.01510 0.01523 Eigenvalues --- 0.01627 0.01944 0.02030 0.02116 0.02181 Eigenvalues --- 0.02200 0.02222 0.02223 0.02231 0.02232 Eigenvalues --- 0.06842 0.07087 0.07174 0.07567 0.15782 Eigenvalues --- 0.15994 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.21990 0.22019 0.22488 0.24474 0.24904 Eigenvalues --- 0.24993 0.24999 0.25001 0.30511 0.31697 Eigenvalues --- 0.34295 0.34524 0.34671 0.34684 0.34735 Eigenvalues --- 0.34779 0.35470 0.35569 0.35618 0.35665 Eigenvalues --- 0.40636 0.42383 0.42618 0.46110 0.46237 Eigenvalues --- 0.46857 0.47241 0.47411 0.50141 0.97249 Eigenvectors required to have negative eigenvalues: D6 D14 D13 D5 D12 1 0.35786 0.35710 0.35434 0.35181 0.34816 D7 D11 D9 D8 D10 1 0.34797 0.34539 0.16401 0.15795 0.15411 RFO step: Lambda0=1.410773228D-04 Lambda=-2.63851687D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05467086 RMS(Int)= 0.00244523 Iteration 2 RMS(Cart)= 0.00265538 RMS(Int)= 0.00004338 Iteration 3 RMS(Cart)= 0.00000763 RMS(Int)= 0.00004307 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59711 -0.00053 0.00000 -0.00038 -0.00038 2.59673 R2 2.29777 0.00037 0.00000 0.00010 0.00010 2.29787 R3 2.86940 0.00001 0.00000 0.00001 0.00001 2.86940 R4 2.71259 -0.00024 0.00000 -0.00201 -0.00201 2.71058 R5 1.90678 -0.00012 0.00000 -0.00046 -0.00046 1.90631 R6 2.64783 0.00014 0.00000 0.00008 0.00008 2.64791 R7 2.62731 0.00009 0.00000 0.00038 0.00038 2.62770 R8 2.63716 0.00001 0.00000 0.00012 0.00012 2.63728 R9 2.84608 -0.00006 0.00000 0.00022 0.00022 2.84631 R10 2.62764 -0.00006 0.00000 -0.00028 -0.00028 2.62736 R11 2.04907 0.00001 0.00000 0.00003 0.00003 2.04910 R12 2.62527 0.00005 0.00000 0.00032 0.00032 2.62558 R13 2.04771 -0.00001 0.00000 -0.00003 -0.00003 2.04768 R14 2.62585 -0.00004 0.00000 -0.00041 -0.00041 2.62544 R15 2.04684 -0.00001 0.00000 -0.00002 -0.00002 2.04682 R16 2.04673 -0.00001 0.00000 -0.00021 -0.00021 2.04652 R17 2.06043 0.00002 0.00000 -0.00000 -0.00000 2.06043 R18 2.06771 -0.00006 0.00000 0.00011 0.00011 2.06782 R19 2.06416 -0.00001 0.00000 0.00011 0.00011 2.06427 R20 2.05941 -0.00016 0.00000 0.00055 0.00055 2.05996 R21 2.06369 0.00015 0.00000 -0.00063 -0.00063 2.06306 R22 2.06195 -0.00000 0.00000 0.00006 0.00006 2.06201 A1 2.14265 0.00002 0.00000 0.00096 0.00082 2.14347 A2 2.01142 -0.00022 0.00000 -0.00032 -0.00046 2.01096 A3 2.12863 0.00023 0.00000 0.00026 0.00012 2.12875 A4 2.14749 0.00050 0.00000 0.00493 0.00472 2.15221 A5 2.05057 -0.00003 0.00000 0.00243 0.00223 2.05280 A6 2.05591 -0.00031 0.00000 0.00107 0.00086 2.05677 A7 2.10346 0.00002 0.00000 -0.00200 -0.00200 2.10146 A8 2.07019 -0.00006 0.00000 0.00192 0.00192 2.07212 A9 2.10951 0.00003 0.00000 0.00008 0.00008 2.10959 A10 2.05602 -0.00005 0.00000 0.00018 0.00018 2.05620 A11 2.11785 0.00011 0.00000 -0.00005 -0.00005 2.11780 A12 2.10927 -0.00007 0.00000 -0.00012 -0.00012 2.10915 A13 2.12053 0.00003 0.00000 -0.00012 -0.00012 2.12040 A14 2.07597 -0.00001 0.00000 0.00002 0.00002 2.07599 A15 2.08666 -0.00002 0.00000 0.00010 0.00010 2.08676 A16 2.09413 0.00001 0.00000 -0.00022 -0.00022 2.09391 A17 2.09114 -0.00002 0.00000 0.00005 0.00005 2.09119 A18 2.09789 0.00002 0.00000 0.00018 0.00018 2.09807 A19 2.08340 0.00006 0.00000 0.00063 0.00063 2.08404 A20 2.10358 -0.00000 0.00000 -0.00016 -0.00016 2.10341 A21 2.09620 -0.00006 0.00000 -0.00047 -0.00047 2.09573 A22 2.10270 -0.00008 0.00000 -0.00054 -0.00054 2.10216 A23 2.07215 0.00012 0.00000 0.00079 0.00079 2.07294 A24 2.10832 -0.00004 0.00000 -0.00026 -0.00026 2.10806 A25 1.93236 -0.00001 0.00000 -0.00001 -0.00001 1.93235 A26 1.95159 -0.00007 0.00000 0.00044 0.00044 1.95203 A27 1.93874 -0.00013 0.00000 0.00020 0.00020 1.93894 A28 1.87902 0.00007 0.00000 -0.00057 -0.00057 1.87845 A29 1.88584 0.00007 0.00000 0.00052 0.00052 1.88635 A30 1.87345 0.00009 0.00000 -0.00061 -0.00061 1.87283 A31 1.89411 -0.00036 0.00000 -0.00053 -0.00053 1.89358 A32 1.89641 0.00059 0.00000 0.00088 0.00088 1.89730 A33 1.98546 -0.00028 0.00000 -0.00019 -0.00019 1.98527 A34 1.87578 0.00003 0.00000 0.00046 0.00046 1.87624 A35 1.90686 0.00027 0.00000 -0.00126 -0.00127 1.90559 A36 1.90218 -0.00024 0.00000 0.00069 0.00069 1.90287 D1 -0.11224 0.00086 0.00000 0.03254 0.03256 -0.07968 D2 -2.99048 0.00022 0.00000 -0.00484 -0.00486 -2.99533 D3 3.06213 -0.00034 0.00000 0.00189 0.00190 3.06402 D4 0.18389 -0.00099 0.00000 -0.03550 -0.03552 0.14837 D5 2.31944 0.00043 0.00000 -0.04793 -0.04793 2.27151 D6 -1.92911 0.00060 0.00000 -0.04719 -0.04720 -1.97631 D7 0.19300 0.00054 0.00000 -0.04580 -0.04580 0.14720 D8 -0.78967 -0.00076 0.00000 -0.07833 -0.07833 -0.86799 D9 1.24496 -0.00059 0.00000 -0.07759 -0.07759 1.16737 D10 -2.91611 -0.00066 0.00000 -0.07620 -0.07619 -2.99230 D11 -1.47839 -0.00021 0.00000 -0.09279 -0.09280 -1.57118 D12 1.66942 -0.00014 0.00000 -0.09205 -0.09205 1.57736 D13 1.39910 0.00047 0.00000 -0.05511 -0.05510 1.34399 D14 -1.73629 0.00054 0.00000 -0.05436 -0.05436 -1.79065 D15 -3.12246 0.00005 0.00000 0.00056 0.00056 -3.12190 D16 0.02909 0.00004 0.00000 -0.00017 -0.00017 0.02892 D17 0.01278 -0.00002 0.00000 -0.00019 -0.00019 0.01259 D18 -3.11886 -0.00003 0.00000 -0.00092 -0.00092 -3.11978 D19 3.12712 -0.00007 0.00000 0.00060 0.00060 3.12772 D20 -0.02075 -0.00008 0.00000 -0.00071 -0.00071 -0.02146 D21 -0.00824 -0.00000 0.00000 0.00135 0.00135 -0.00689 D22 3.12708 -0.00001 0.00000 0.00004 0.00004 3.12712 D23 -0.00739 0.00000 0.00000 -0.00128 -0.00128 -0.00867 D24 -3.14108 0.00001 0.00000 -0.00049 -0.00049 -3.14157 D25 3.12430 0.00001 0.00000 -0.00056 -0.00056 3.12374 D26 -0.00939 0.00001 0.00000 0.00023 0.00023 -0.00916 D27 3.08810 0.00006 0.00000 -0.00166 -0.00166 3.08644 D28 -1.09981 0.00009 0.00000 -0.00209 -0.00209 -1.10190 D29 0.99275 0.00007 0.00000 -0.00244 -0.00244 0.99031 D30 -0.04323 0.00006 0.00000 -0.00241 -0.00241 -0.04564 D31 2.05204 0.00009 0.00000 -0.00284 -0.00284 2.04920 D32 -2.13859 0.00007 0.00000 -0.00319 -0.00319 -2.14177 D33 -0.00265 0.00005 0.00000 0.00160 0.00160 -0.00105 D34 -3.13736 -0.00000 0.00000 0.00069 0.00069 -3.13667 D35 3.13100 0.00004 0.00000 0.00081 0.00081 3.13180 D36 -0.00372 -0.00001 0.00000 -0.00010 -0.00010 -0.00382 D37 0.00746 -0.00007 0.00000 -0.00041 -0.00041 0.00705 D38 -3.13206 -0.00003 0.00000 -0.00103 -0.00103 -3.13309 D39 -3.14104 -0.00002 0.00000 0.00050 0.00050 -3.14054 D40 0.00263 0.00002 0.00000 -0.00012 -0.00012 0.00250 D41 -0.00209 0.00005 0.00000 -0.00104 -0.00104 -0.00313 D42 -3.13727 0.00006 0.00000 0.00029 0.00029 -3.13698 D43 3.13744 0.00001 0.00000 -0.00042 -0.00042 3.13702 D44 0.00225 0.00002 0.00000 0.00091 0.00091 0.00317 Item Value Threshold Converged? Maximum Force 0.000985 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.211854 0.001800 NO RMS Displacement 0.054996 0.001200 NO Predicted change in Energy=-6.112586D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007358 -0.073480 0.014941 2 7 0 0.000205 0.057346 1.382808 3 6 0 1.198912 0.030751 2.170101 4 6 0 1.689046 -1.180987 2.674938 5 6 0 2.846132 -1.141254 3.454197 6 6 0 3.503638 0.055149 3.717542 7 6 0 3.011023 1.246536 3.199512 8 6 0 1.856212 1.228812 2.427296 9 1 0 1.455097 2.143654 2.008964 10 1 0 3.520605 2.182604 3.392585 11 1 0 4.402753 0.054024 4.322318 12 1 0 3.241517 -2.068307 3.854241 13 6 0 1.001233 -2.488069 2.379828 14 1 0 1.557065 -3.321971 2.809340 15 1 0 -0.011736 -2.517378 2.792629 16 1 0 0.918395 -2.654458 1.303390 17 8 0 1.010962 -0.141878 -0.646081 18 6 0 -1.384551 -0.124579 -0.622500 19 1 0 -1.411840 0.590801 -1.444553 20 1 0 -1.537153 -1.118668 -1.047184 21 1 0 -2.198083 0.094768 0.070824 22 1 0 -0.882157 -0.022906 1.865127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.374130 0.000000 3 C 2.471976 1.434377 0.000000 4 C 3.343642 2.460742 1.401214 0.000000 5 C 4.594674 3.718413 2.394959 1.395590 0.000000 6 C 5.104204 4.210111 2.776136 2.430597 1.390341 7 C 4.581982 3.712091 2.412792 2.813480 2.406989 8 C 3.314863 2.430649 1.390518 2.428250 2.766167 9 H 3.321232 2.619440 2.134467 3.398748 3.848934 10 H 5.380048 4.577024 3.393405 3.896585 3.392160 11 H 6.165941 5.293691 3.859686 3.406365 2.146019 12 H 5.410615 4.597009 3.378551 2.142023 1.084339 13 C 3.527065 2.911227 2.535255 1.506200 2.524248 14 H 4.561664 3.984795 3.431857 2.149255 2.614012 15 H 3.699757 2.935462 2.888974 2.166206 3.240184 16 H 3.029616 2.864134 2.835530 2.155496 3.260663 17 O 1.215978 2.275458 2.827722 3.545238 4.602052 18 C 1.518422 2.443748 3.807497 4.629913 5.962530 19 H 2.131657 3.205060 4.493930 5.452057 6.717744 20 H 2.135603 3.106660 4.377001 4.926097 6.283003 21 H 2.197887 2.560306 3.993825 4.849611 6.198312 22 H 2.047198 1.008778 2.103981 2.933944 4.204281 6 7 8 9 10 6 C 0.000000 7 C 1.389398 0.000000 8 C 2.399215 1.389324 0.000000 9 H 3.387862 2.154793 1.082973 0.000000 10 H 2.152197 1.083132 2.147488 2.486413 0.000000 11 H 1.083588 2.149346 3.384687 4.290319 2.484641 12 H 2.143936 3.386736 3.850485 4.933250 4.285004 13 C 3.810442 4.319538 3.814242 4.668660 5.402601 14 H 4.002364 4.810144 4.576578 5.524857 5.873331 15 H 4.453225 4.844550 4.201979 4.948832 5.909925 16 H 4.455736 4.815820 4.149994 4.879320 5.876513 17 O 5.029261 4.551541 3.469710 3.531314 5.292670 18 C 6.539317 5.984046 4.651395 4.486991 6.745707 19 H 7.148152 6.446631 5.106705 4.749469 7.089482 20 H 7.034916 6.656916 5.394219 5.379251 7.496057 21 H 6.768290 6.184662 4.824554 4.615197 6.935168 22 H 4.761589 4.306845 3.062923 3.190207 5.155746 11 12 13 14 15 11 H 0.000000 12 H 2.464113 0.000000 13 C 4.669673 2.714584 0.000000 14 H 4.667375 2.345393 1.090331 0.000000 15 H 5.332895 3.451425 1.094243 1.763174 0.000000 16 H 5.347013 3.499616 1.092367 1.766736 1.761183 17 O 6.018938 5.379536 3.828947 4.727701 4.302747 18 C 7.614199 6.724567 4.504667 5.536601 4.390127 19 H 8.206974 7.536697 5.470671 6.497675 5.438269 20 H 8.092543 6.910967 4.479182 5.413087 4.362046 21 H 7.851618 6.970107 4.715736 5.768424 4.360234 22 H 5.828721 5.014472 3.144694 4.210127 2.800050 16 17 18 19 20 16 H 0.000000 17 O 3.181520 0.000000 18 C 3.925928 2.395691 0.000000 19 H 4.849010 2.654118 1.090084 0.000000 20 H 3.730090 2.758241 1.091722 1.759514 0.000000 21 H 4.334732 3.296653 1.091167 1.777805 1.777413 22 H 3.237685 3.147097 2.539887 3.407518 3.179822 21 22 21 H 0.000000 22 H 2.228235 0.000000 Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.124270 -0.298625 0.230901 2 7 0 -1.124212 -0.192515 -0.705505 3 6 0 0.271165 -0.221016 -0.374521 4 6 0 0.954967 0.966470 -0.081788 5 6 0 2.316964 0.878667 0.209633 6 6 0 2.979728 -0.343480 0.221815 7 6 0 2.284314 -1.513045 -0.059153 8 6 0 0.929351 -1.445795 -0.358773 9 1 0 0.364731 -2.343795 -0.577020 10 1 0 2.790112 -2.470711 -0.044419 11 1 0 4.037007 -0.380718 0.456205 12 1 0 2.864172 1.786310 0.438844 13 6 0 0.246508 2.295586 -0.068542 14 1 0 0.926965 3.092354 0.233057 15 1 0 -0.151061 2.554871 -1.054482 16 1 0 -0.594394 2.285917 0.628636 17 8 0 -1.904755 -0.506299 1.408733 18 6 0 -3.534909 -0.140685 -0.308317 19 1 0 -4.138665 -0.972987 0.053672 20 1 0 -3.964224 0.777305 0.097687 21 1 0 -3.587683 -0.106612 -1.397674 22 1 0 -1.382328 0.107598 -1.633374 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1599642 0.7541453 0.6312891 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 385 symmetry adapted cartesian basis functions of A symmetry. There are 363 symmetry adapted basis functions of A symmetry. 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 585.1081103217 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.08D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385235/Gau-303850.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999769 -0.020535 0.000039 0.006418 Ang= -2.47 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.724689527 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000168241 0.000157990 0.000660798 2 7 -0.000013787 -0.001742949 -0.000438926 3 6 -0.000064609 0.000569171 -0.000031791 4 6 -0.000109671 -0.000001504 -0.000023340 5 6 0.000032778 0.000029305 0.000047513 6 6 0.000044765 -0.000056366 -0.000098058 7 6 -0.000047737 0.000026956 0.000030672 8 6 0.000062356 -0.000020902 -0.000002727 9 1 0.000027555 0.000018741 -0.000010783 10 1 -0.000009118 0.000005153 0.000007676 11 1 -0.000007366 -0.000005924 0.000002757 12 1 0.000008297 -0.000003798 0.000012866 13 6 -0.000077047 -0.000069673 0.000059197 14 1 0.000017002 0.000013701 0.000028605 15 1 0.000050388 0.000046737 -0.000104612 16 1 0.000004140 0.000023500 -0.000017199 17 8 0.000188144 0.000184675 -0.000096364 18 6 0.000038512 0.000214075 -0.000095011 19 1 -0.000019403 -0.000026259 0.000046381 20 1 0.000002549 -0.000018427 0.000019643 21 1 -0.000029534 -0.000100285 0.000029280 22 1 0.000070027 0.000756085 -0.000026577 ------------------------------------------------------------------- Cartesian Forces: Max 0.001742949 RMS 0.000271126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000600160 RMS 0.000113799 Search for a saddle point. Step number 5 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00454 0.00443 0.00730 0.00999 0.01524 Eigenvalues --- 0.01722 0.02002 0.02031 0.02116 0.02181 Eigenvalues --- 0.02202 0.02222 0.02223 0.02231 0.02240 Eigenvalues --- 0.06837 0.07085 0.07174 0.07565 0.15784 Eigenvalues --- 0.15993 0.15996 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.21988 0.22015 0.22487 0.24473 0.24865 Eigenvalues --- 0.24990 0.24999 0.25001 0.30511 0.31697 Eigenvalues --- 0.34291 0.34524 0.34671 0.34682 0.34735 Eigenvalues --- 0.34779 0.35470 0.35569 0.35618 0.35665 Eigenvalues --- 0.40629 0.42383 0.42618 0.46108 0.46230 Eigenvalues --- 0.46857 0.47241 0.47410 0.49990 0.97229 Eigenvectors required to have negative eigenvalues: D11 D12 D6 D13 D5 1 -0.38196 -0.37669 -0.34685 -0.34473 -0.34109 D14 D7 D9 D8 D10 1 -0.33946 -0.33866 -0.16096 -0.15521 -0.15277 RFO step: Lambda0=6.654326126D-06 Lambda=-1.23580722D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02111205 RMS(Int)= 0.00036535 Iteration 2 RMS(Cart)= 0.00055419 RMS(Int)= 0.00023156 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00023156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59673 -0.00060 0.00000 -0.00300 -0.00300 2.59373 R2 2.29787 0.00020 0.00000 0.00058 0.00058 2.29845 R3 2.86940 0.00000 0.00000 0.00001 0.00001 2.86942 R4 2.71058 -0.00012 0.00000 -0.00098 -0.00098 2.70960 R5 1.90631 -0.00013 0.00000 -0.00077 -0.00077 1.90555 R6 2.64791 -0.00006 0.00000 -0.00025 -0.00025 2.64767 R7 2.62770 0.00002 0.00000 0.00024 0.00024 2.62794 R8 2.63728 0.00003 0.00000 0.00016 0.00016 2.63744 R9 2.84631 -0.00000 0.00000 -0.00005 -0.00005 2.84626 R10 2.62736 -0.00003 0.00000 -0.00020 -0.00020 2.62716 R11 2.04910 0.00001 0.00000 0.00008 0.00008 2.04918 R12 2.62558 0.00003 0.00000 0.00021 0.00021 2.62580 R13 2.04768 -0.00000 0.00000 -0.00003 -0.00003 2.04765 R14 2.62544 -0.00001 0.00000 -0.00011 -0.00011 2.62533 R15 2.04682 0.00000 0.00000 -0.00001 -0.00001 2.04682 R16 2.04652 0.00001 0.00000 0.00003 0.00003 2.04655 R17 2.06043 0.00001 0.00000 0.00008 0.00008 2.06050 R18 2.06782 -0.00009 0.00000 -0.00061 -0.00061 2.06721 R19 2.06427 0.00001 0.00000 0.00009 0.00009 2.06436 R20 2.05996 -0.00005 0.00000 -0.00042 -0.00042 2.05954 R21 2.06306 0.00001 0.00000 0.00015 0.00015 2.06320 R22 2.06201 0.00002 0.00000 0.00013 0.00013 2.06214 A1 2.14347 -0.00004 0.00000 -0.00033 -0.00034 2.14313 A2 2.01096 -0.00000 0.00000 -0.00038 -0.00039 2.01057 A3 2.12875 0.00004 0.00000 0.00072 0.00071 2.12946 A4 2.15221 0.00004 0.00000 0.00543 0.00409 2.15630 A5 2.05280 0.00009 0.00000 0.00804 0.00670 2.05950 A6 2.05677 -0.00002 0.00000 0.00507 0.00372 2.06049 A7 2.10146 -0.00025 0.00000 -0.00244 -0.00245 2.09902 A8 2.07212 0.00022 0.00000 0.00211 0.00211 2.07423 A9 2.10959 0.00003 0.00000 0.00033 0.00033 2.10992 A10 2.05620 0.00001 0.00000 -0.00001 -0.00001 2.05619 A11 2.11780 -0.00007 0.00000 -0.00048 -0.00048 2.11732 A12 2.10915 0.00006 0.00000 0.00048 0.00048 2.10963 A13 2.12040 -0.00002 0.00000 -0.00018 -0.00018 2.12023 A14 2.07599 0.00002 0.00000 0.00021 0.00021 2.07620 A15 2.08676 0.00000 0.00000 -0.00004 -0.00004 2.08672 A16 2.09391 0.00001 0.00000 0.00013 0.00013 2.09404 A17 2.09119 -0.00001 0.00000 -0.00021 -0.00021 2.09098 A18 2.09807 -0.00000 0.00000 0.00009 0.00009 2.09815 A19 2.08404 0.00000 0.00000 0.00015 0.00015 2.08419 A20 2.10341 0.00000 0.00000 0.00005 0.00005 2.10347 A21 2.09573 -0.00001 0.00000 -0.00020 -0.00020 2.09553 A22 2.10216 -0.00003 0.00000 -0.00041 -0.00041 2.10175 A23 2.07294 0.00004 0.00000 0.00077 0.00077 2.07371 A24 2.10806 -0.00001 0.00000 -0.00037 -0.00037 2.10770 A25 1.93235 -0.00002 0.00000 0.00004 0.00003 1.93239 A26 1.95203 -0.00001 0.00000 -0.00024 -0.00024 1.95179 A27 1.93894 -0.00004 0.00000 -0.00109 -0.00109 1.93785 A28 1.87845 0.00005 0.00000 0.00123 0.00123 1.87968 A29 1.88635 0.00004 0.00000 0.00074 0.00074 1.88709 A30 1.87283 -0.00001 0.00000 -0.00059 -0.00059 1.87225 A31 1.89358 0.00005 0.00000 0.00057 0.00057 1.89414 A32 1.89730 -0.00004 0.00000 0.00021 0.00021 1.89750 A33 1.98527 0.00001 0.00000 -0.00078 -0.00078 1.98449 A34 1.87624 0.00001 0.00000 0.00082 0.00082 1.87706 A35 1.90559 0.00002 0.00000 0.00133 0.00133 1.90693 A36 1.90287 -0.00004 0.00000 -0.00205 -0.00205 1.90081 D1 -0.07968 0.00012 0.00000 0.04060 0.04068 -0.03900 D2 -2.99533 -0.00043 0.00000 -0.05654 -0.05662 -3.05195 D3 3.06402 0.00023 0.00000 0.03150 0.03158 3.09560 D4 0.14837 -0.00032 0.00000 -0.06564 -0.06572 0.08265 D5 2.27151 -0.00007 0.00000 0.02199 0.02200 2.29351 D6 -1.97631 -0.00005 0.00000 0.02339 0.02339 -1.95292 D7 0.14720 -0.00013 0.00000 0.02040 0.02040 0.16760 D8 -0.86799 0.00004 0.00000 0.01298 0.01298 -0.85502 D9 1.16737 0.00005 0.00000 0.01437 0.01437 1.18175 D10 -2.99230 -0.00002 0.00000 0.01138 0.01138 -2.98092 D11 -1.57118 -0.00031 0.00000 -0.04306 -0.04306 -1.61425 D12 1.57736 -0.00031 0.00000 -0.04303 -0.04303 1.53433 D13 1.34399 0.00025 0.00000 0.05465 0.05464 1.39864 D14 -1.79065 0.00026 0.00000 0.05467 0.05467 -1.73597 D15 -3.12190 0.00001 0.00000 0.00033 0.00033 -3.12157 D16 0.02892 0.00002 0.00000 0.00249 0.00249 0.03141 D17 0.01259 0.00000 0.00000 0.00031 0.00031 0.01290 D18 -3.11978 0.00002 0.00000 0.00247 0.00247 -3.11731 D19 3.12772 -0.00001 0.00000 -0.00101 -0.00101 3.12671 D20 -0.02146 -0.00001 0.00000 -0.00192 -0.00192 -0.02338 D21 -0.00689 -0.00000 0.00000 -0.00097 -0.00097 -0.00786 D22 3.12712 -0.00001 0.00000 -0.00188 -0.00188 3.12524 D23 -0.00867 -0.00002 0.00000 -0.00082 -0.00082 -0.00949 D24 -3.14157 0.00000 0.00000 0.00008 0.00008 -3.14149 D25 3.12374 -0.00003 0.00000 -0.00297 -0.00297 3.12077 D26 -0.00916 -0.00001 0.00000 -0.00208 -0.00208 -0.01123 D27 3.08644 0.00001 0.00000 0.02122 0.02122 3.10766 D28 -1.10190 0.00006 0.00000 0.02264 0.02264 -1.07926 D29 0.99031 0.00001 0.00000 0.02099 0.02099 1.01130 D30 -0.04564 0.00003 0.00000 0.02345 0.02345 -0.02219 D31 2.04920 0.00007 0.00000 0.02487 0.02487 2.07407 D32 -2.14177 0.00002 0.00000 0.02322 0.02322 -2.11855 D33 -0.00105 0.00003 0.00000 0.00199 0.00199 0.00094 D34 -3.13667 0.00000 0.00000 0.00013 0.00013 -3.13653 D35 3.13180 0.00001 0.00000 0.00109 0.00109 3.13289 D36 -0.00382 -0.00001 0.00000 -0.00077 -0.00077 -0.00458 D37 0.00705 -0.00003 0.00000 -0.00260 -0.00260 0.00444 D38 -3.13309 -0.00002 0.00000 -0.00147 -0.00147 -3.13456 D39 -3.14054 -0.00000 0.00000 -0.00074 -0.00074 -3.14128 D40 0.00250 0.00001 0.00000 0.00039 0.00039 0.00290 D41 -0.00313 0.00002 0.00000 0.00211 0.00211 -0.00102 D42 -3.13698 0.00002 0.00000 0.00303 0.00303 -3.13395 D43 3.13702 0.00000 0.00000 0.00098 0.00098 3.13800 D44 0.00317 0.00001 0.00000 0.00190 0.00190 0.00507 Item Value Threshold Converged? Maximum Force 0.000600 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.070331 0.001800 NO RMS Displacement 0.020983 0.001200 NO Predicted change in Energy=-5.998215D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009803 -0.068564 0.011403 2 7 0 -0.000885 0.024296 1.380773 3 6 0 1.197509 0.012790 2.167961 4 6 0 1.693478 -1.192742 2.681519 5 6 0 2.849923 -1.141598 3.461217 6 6 0 3.501435 0.059887 3.715606 7 6 0 3.002166 1.245306 3.190011 8 6 0 1.848442 1.216263 2.416619 9 1 0 1.444244 2.126109 1.990397 10 1 0 3.506380 2.185450 3.377271 11 1 0 4.400202 0.067573 4.320821 12 1 0 3.250038 -2.063703 3.868045 13 6 0 1.013637 -2.505318 2.392506 14 1 0 1.561352 -3.331608 2.846558 15 1 0 -0.007898 -2.528989 2.783103 16 1 0 0.953965 -2.687461 1.317038 17 8 0 1.008234 -0.129085 -0.651386 18 6 0 -1.387877 -0.100442 -0.625404 19 1 0 -1.408846 0.621181 -1.441868 20 1 0 -1.551874 -1.090054 -1.056450 21 1 0 -2.198244 0.120571 0.071201 22 1 0 -0.885661 -0.009351 1.863324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.372545 0.000000 3 C 2.472845 1.433857 0.000000 4 C 3.360724 2.458453 1.401084 0.000000 5 C 4.607674 3.716808 2.394911 1.395675 0.000000 6 C 5.105528 4.209389 2.775878 2.430457 1.390233 7 C 4.571844 3.712481 2.412564 2.813416 2.407082 8 C 3.299837 2.431825 1.390644 2.428475 2.766525 9 H 3.293518 2.622528 2.135070 3.399197 3.849306 10 H 5.364064 4.577936 3.393194 3.896519 3.392231 11 H 6.167477 5.292951 3.859411 3.406180 2.145782 12 H 5.429626 4.595080 3.378607 2.142264 1.084379 13 C 3.557366 2.907199 2.534778 1.506176 2.524643 14 H 4.599358 3.981357 3.431891 2.149289 2.614262 15 H 3.706214 2.913048 2.879592 2.165769 3.248358 16 H 3.080934 2.875662 2.841609 2.154733 3.252976 17 O 1.216286 2.274098 2.829252 3.564994 4.618496 18 C 1.518429 2.442141 3.807877 4.650119 5.978581 19 H 2.131916 3.210285 4.493784 5.469649 6.729395 20 H 2.135822 3.096353 4.378607 4.951290 6.307756 21 H 2.197412 2.559811 3.992387 4.866626 6.210416 22 H 2.049450 1.008373 2.105443 2.953272 4.217800 6 7 8 9 10 6 C 0.000000 7 C 1.389511 0.000000 8 C 2.399366 1.389264 0.000000 9 H 3.387870 2.154532 1.082988 0.000000 10 H 2.152328 1.083129 2.147308 2.485829 0.000000 11 H 1.083572 2.149487 3.384812 4.290238 2.484876 12 H 2.143845 3.386845 3.850881 4.933658 4.285076 13 C 3.810513 4.319426 3.814137 4.668750 5.402484 14 H 4.002675 4.810619 4.577161 5.525704 5.873901 15 H 4.459513 4.844725 4.196096 4.940348 5.910086 16 H 4.448668 4.813503 4.153099 4.885104 5.874065 17 O 5.032135 4.541040 3.453776 3.500717 5.275214 18 C 6.540294 5.970000 4.632643 4.452061 6.723128 19 H 7.143211 6.426575 5.084484 4.710135 7.059072 20 H 7.044914 6.650234 5.379912 5.348243 7.481493 21 H 6.765479 6.167354 4.803873 4.579651 6.909164 22 H 4.762600 4.295283 3.046898 3.163035 5.138016 11 12 13 14 15 11 H 0.000000 12 H 2.463783 0.000000 13 C 4.669796 2.715461 0.000000 14 H 4.667650 2.345779 1.090371 0.000000 15 H 5.342103 3.465218 1.093920 1.763737 0.000000 16 H 5.337554 3.488361 1.092413 1.767279 1.760580 17 O 6.022206 5.403119 3.861579 4.774695 4.311355 18 C 7.615460 6.749499 4.545160 5.585061 4.406825 19 H 8.201227 7.557049 5.508706 6.545015 5.453129 20 H 8.104465 6.946726 4.525496 5.472678 4.381389 21 H 7.848667 6.990769 4.753938 5.809880 4.378607 22 H 5.829714 5.034211 3.180757 4.241699 2.822240 16 17 18 19 20 16 H 0.000000 17 O 3.228456 0.000000 18 C 3.993742 2.396423 0.000000 19 H 4.913406 2.651422 1.089860 0.000000 20 H 3.803207 2.764361 1.091800 1.759923 0.000000 21 H 4.401543 3.296356 1.091237 1.778521 1.776233 22 H 3.294682 3.150388 2.540528 3.405230 3.183840 21 22 21 H 0.000000 22 H 2.225187 0.000000 Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.129394 -0.291496 0.229660 2 7 0 -1.127389 -0.152622 -0.698014 3 6 0 0.267756 -0.207321 -0.371632 4 6 0 0.970954 0.968466 -0.078248 5 6 0 2.332394 0.858574 0.208653 6 6 0 2.975451 -0.373969 0.216680 7 6 0 2.261061 -1.531692 -0.066276 8 6 0 0.906268 -1.442664 -0.360668 9 1 0 0.326954 -2.331617 -0.577507 10 1 0 2.751836 -2.497199 -0.056091 11 1 0 4.032707 -0.428346 0.447721 12 1 0 2.894702 1.756850 0.438413 13 6 0 0.282292 2.307817 -0.057041 14 1 0 0.981157 3.096500 0.223093 15 1 0 -0.135832 2.565737 -1.034441 16 1 0 -0.541805 2.313594 0.660035 17 8 0 -1.912208 -0.512860 1.405747 18 6 0 -3.539079 -0.139566 -0.313784 19 1 0 -4.140374 -0.974787 0.044887 20 1 0 -3.973729 0.776626 0.090813 21 1 0 -3.587611 -0.102848 -1.403323 22 1 0 -1.384837 0.107831 -1.637535 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1520197 0.7538381 0.6299362 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 385 symmetry adapted cartesian basis functions of A symmetry. There are 363 symmetry adapted basis functions of A symmetry. 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 584.8903342512 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.09D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385235/Gau-303850.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999989 -0.002878 -0.000158 0.003699 Ang= -0.54 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.724768766 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000151286 -0.000383552 0.000432194 2 7 0.000083841 -0.000691320 -0.000174983 3 6 -0.000027345 0.000322099 0.000008595 4 6 -0.000049673 0.000024175 -0.000035484 5 6 0.000079640 -0.000040140 -0.000095636 6 6 -0.000093826 0.000032716 0.000089753 7 6 0.000064621 0.000038837 -0.000067603 8 6 0.000090821 -0.000103294 0.000111628 9 1 -0.000013273 0.000033393 0.000032571 10 1 0.000030127 -0.000004039 -0.000011458 11 1 0.000006316 0.000024594 0.000005587 12 1 -0.000016430 0.000015336 -0.000003444 13 6 -0.000039794 -0.000012822 0.000153875 14 1 0.000022080 0.000009842 -0.000021213 15 1 0.000017850 0.000000112 -0.000095157 16 1 -0.000042420 -0.000002056 -0.000040445 17 8 0.000075475 0.000194954 -0.000144217 18 6 0.000013887 0.000164001 -0.000040770 19 1 -0.000057518 0.000021669 -0.000016668 20 1 0.000080704 0.000009525 -0.000019249 21 1 -0.000052233 -0.000031884 -0.000023276 22 1 -0.000021563 0.000377852 -0.000044601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000691320 RMS 0.000143314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266333 RMS 0.000070853 Search for a saddle point. Step number 6 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00399 0.00296 0.00725 0.00950 0.01524 Eigenvalues --- 0.01673 0.01990 0.02028 0.02116 0.02181 Eigenvalues --- 0.02202 0.02223 0.02223 0.02231 0.02238 Eigenvalues --- 0.06835 0.07084 0.07174 0.07565 0.15741 Eigenvalues --- 0.15989 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.21988 0.22013 0.22486 0.24473 0.24836 Eigenvalues --- 0.24981 0.24993 0.24999 0.30511 0.31697 Eigenvalues --- 0.34291 0.34524 0.34670 0.34682 0.34735 Eigenvalues --- 0.34779 0.35470 0.35569 0.35618 0.35665 Eigenvalues --- 0.40628 0.42382 0.42618 0.46107 0.46229 Eigenvalues --- 0.46857 0.47240 0.47410 0.49970 0.97225 Eigenvectors required to have negative eigenvalues: D11 D12 D6 D13 D5 1 -0.41216 -0.40908 -0.33435 -0.32982 -0.32928 D14 D7 D9 D8 D10 1 -0.32675 -0.32660 -0.16099 -0.15592 -0.15324 RFO step: Lambda0=3.558667733D-06 Lambda=-3.90065816D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01218278 RMS(Int)= 0.00019051 Iteration 2 RMS(Cart)= 0.00029137 RMS(Int)= 0.00009847 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00009847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59373 -0.00018 0.00000 -0.00177 -0.00177 2.59197 R2 2.29845 0.00013 0.00000 0.00048 0.00048 2.29893 R3 2.86942 0.00005 0.00000 0.00028 0.00028 2.86970 R4 2.70960 0.00004 0.00000 -0.00017 -0.00017 2.70942 R5 1.90555 -0.00002 0.00000 -0.00033 -0.00033 1.90522 R6 2.64767 -0.00007 0.00000 -0.00029 -0.00029 2.64737 R7 2.62794 0.00005 0.00000 0.00029 0.00029 2.62822 R8 2.63744 0.00002 0.00000 0.00011 0.00011 2.63755 R9 2.84626 0.00002 0.00000 0.00007 0.00007 2.84633 R10 2.62716 0.00003 0.00000 0.00004 0.00004 2.62720 R11 2.04918 -0.00002 0.00000 -0.00007 -0.00007 2.04911 R12 2.62580 -0.00003 0.00000 -0.00003 -0.00003 2.62576 R13 2.04765 0.00001 0.00000 0.00003 0.00003 2.04768 R14 2.62533 -0.00000 0.00000 -0.00004 -0.00004 2.62529 R15 2.04682 0.00001 0.00000 0.00003 0.00003 2.04685 R16 2.04655 0.00002 0.00000 0.00011 0.00011 2.04666 R17 2.06050 -0.00001 0.00000 0.00001 0.00001 2.06051 R18 2.06721 -0.00005 0.00000 -0.00048 -0.00048 2.06673 R19 2.06436 0.00004 0.00000 0.00022 0.00022 2.06458 R20 2.05954 0.00003 0.00000 -0.00012 -0.00012 2.05942 R21 2.06320 -0.00001 0.00000 0.00010 0.00010 2.06330 R22 2.06214 0.00002 0.00000 0.00012 0.00012 2.06226 A1 2.14313 -0.00000 0.00000 -0.00015 -0.00015 2.14298 A2 2.01057 0.00016 0.00000 0.00081 0.00081 2.01138 A3 2.12946 -0.00016 0.00000 -0.00064 -0.00064 2.12882 A4 2.15630 0.00003 0.00000 0.00188 0.00130 2.15760 A5 2.05950 -0.00003 0.00000 0.00291 0.00233 2.06183 A6 2.06049 0.00003 0.00000 0.00210 0.00153 2.06202 A7 2.09902 -0.00023 0.00000 -0.00226 -0.00226 2.09676 A8 2.07423 0.00027 0.00000 0.00234 0.00234 2.07657 A9 2.10992 -0.00003 0.00000 -0.00007 -0.00007 2.10985 A10 2.05619 0.00001 0.00000 0.00000 0.00000 2.05619 A11 2.11732 -0.00005 0.00000 -0.00040 -0.00040 2.11691 A12 2.10963 0.00004 0.00000 0.00038 0.00038 2.11001 A13 2.12023 0.00000 0.00000 0.00000 0.00000 2.12023 A14 2.07620 -0.00001 0.00000 -0.00001 -0.00001 2.07619 A15 2.08672 0.00000 0.00000 0.00002 0.00002 2.08674 A16 2.09404 0.00001 0.00000 0.00010 0.00010 2.09414 A17 2.09098 0.00002 0.00000 0.00012 0.00012 2.09111 A18 2.09815 -0.00003 0.00000 -0.00023 -0.00023 2.09792 A19 2.08419 -0.00004 0.00000 -0.00021 -0.00021 2.08398 A20 2.10347 0.00000 0.00000 -0.00001 -0.00001 2.10346 A21 2.09553 0.00004 0.00000 0.00022 0.00022 2.09575 A22 2.10175 0.00005 0.00000 0.00017 0.00017 2.10191 A23 2.07371 -0.00000 0.00000 0.00040 0.00040 2.07410 A24 2.10770 -0.00005 0.00000 -0.00057 -0.00057 2.10713 A25 1.93239 -0.00001 0.00000 0.00010 0.00010 1.93249 A26 1.95179 0.00005 0.00000 0.00031 0.00031 1.95211 A27 1.93785 -0.00000 0.00000 -0.00080 -0.00080 1.93705 A28 1.87968 0.00003 0.00000 0.00126 0.00126 1.88094 A29 1.88709 0.00000 0.00000 0.00026 0.00026 1.88735 A30 1.87225 -0.00006 0.00000 -0.00111 -0.00111 1.87114 A31 1.89414 0.00007 0.00000 0.00071 0.00071 1.89485 A32 1.89750 -0.00013 0.00000 -0.00081 -0.00081 1.89669 A33 1.98449 0.00009 0.00000 0.00044 0.00044 1.98494 A34 1.87706 -0.00001 0.00000 0.00009 0.00009 1.87714 A35 1.90693 -0.00005 0.00000 0.00061 0.00061 1.90753 A36 1.90081 0.00001 0.00000 -0.00106 -0.00106 1.89976 D1 -0.03900 -0.00002 0.00000 0.02134 0.02135 -0.01765 D2 -3.05195 -0.00025 0.00000 -0.04272 -0.04273 -3.09468 D3 3.09560 0.00013 0.00000 0.02308 0.02309 3.11869 D4 0.08265 -0.00010 0.00000 -0.04098 -0.04099 0.04166 D5 2.29351 -0.00008 0.00000 0.00988 0.00988 2.30339 D6 -1.95292 -0.00012 0.00000 0.00993 0.00993 -1.94299 D7 0.16760 -0.00013 0.00000 0.00829 0.00829 0.17589 D8 -0.85502 0.00007 0.00000 0.01161 0.01161 -0.84341 D9 1.18175 0.00003 0.00000 0.01166 0.01166 1.19340 D10 -2.98092 0.00002 0.00000 0.01002 0.01002 -2.97091 D11 -1.61425 -0.00007 0.00000 -0.01548 -0.01548 -1.62973 D12 1.53433 -0.00009 0.00000 -0.01700 -0.01700 1.51732 D13 1.39864 0.00015 0.00000 0.04866 0.04866 1.44730 D14 -1.73597 0.00013 0.00000 0.04714 0.04714 -1.68883 D15 -3.12157 -0.00002 0.00000 -0.00149 -0.00149 -3.12306 D16 0.03141 -0.00001 0.00000 0.00007 0.00007 0.03148 D17 0.01290 0.00000 0.00000 0.00007 0.00007 0.01296 D18 -3.11731 0.00001 0.00000 0.00164 0.00163 -3.11568 D19 3.12671 0.00002 0.00000 0.00114 0.00114 3.12785 D20 -0.02338 0.00002 0.00000 0.00074 0.00074 -0.02264 D21 -0.00786 0.00000 0.00000 -0.00038 -0.00038 -0.00824 D22 3.12524 0.00001 0.00000 -0.00079 -0.00079 3.12445 D23 -0.00949 0.00002 0.00000 0.00137 0.00137 -0.00812 D24 -3.14149 -0.00001 0.00000 -0.00035 -0.00035 3.14134 D25 3.12077 0.00001 0.00000 -0.00020 -0.00020 3.12057 D26 -0.01123 -0.00001 0.00000 -0.00192 -0.00192 -0.01315 D27 3.10766 -0.00002 0.00000 0.01278 0.01278 3.12045 D28 -1.07926 0.00004 0.00000 0.01467 0.01467 -1.06459 D29 1.01130 -0.00001 0.00000 0.01292 0.01292 1.02423 D30 -0.02219 -0.00001 0.00000 0.01440 0.01440 -0.00779 D31 2.07407 0.00004 0.00000 0.01629 0.01628 2.09036 D32 -2.11855 -0.00001 0.00000 0.01454 0.01454 -2.10401 D33 0.00094 -0.00004 0.00000 -0.00249 -0.00249 -0.00154 D34 -3.13653 -0.00001 0.00000 -0.00088 -0.00088 -3.13741 D35 3.13289 -0.00002 0.00000 -0.00076 -0.00076 3.13213 D36 -0.00458 0.00001 0.00000 0.00085 0.00085 -0.00373 D37 0.00444 0.00004 0.00000 0.00212 0.00212 0.00656 D38 -3.13456 0.00003 0.00000 0.00158 0.00158 -3.13298 D39 -3.14128 0.00001 0.00000 0.00051 0.00051 -3.14077 D40 0.00290 -0.00000 0.00000 -0.00003 -0.00003 0.00286 D41 -0.00102 -0.00003 0.00000 -0.00072 -0.00072 -0.00173 D42 -3.13395 -0.00003 0.00000 -0.00031 -0.00031 -3.13426 D43 3.13800 -0.00001 0.00000 -0.00018 -0.00018 3.13782 D44 0.00507 -0.00001 0.00000 0.00023 0.00023 0.00530 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.039912 0.001800 NO RMS Displacement 0.012145 0.001200 NO Predicted change in Energy=-1.795004D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011896 -0.073959 0.011818 2 7 0 -0.002652 0.005510 1.381092 3 6 0 1.195642 0.003608 2.168347 4 6 0 1.696253 -1.198768 2.684374 5 6 0 2.853264 -1.141635 3.462918 6 6 0 3.499892 0.062979 3.715077 7 6 0 2.996846 1.245227 3.185995 8 6 0 1.842753 1.210042 2.413451 9 1 0 1.435745 2.117621 1.984933 10 1 0 3.498153 2.187514 3.370356 11 1 0 4.398759 0.075551 4.320090 12 1 0 3.256772 -2.061259 3.871913 13 6 0 1.021476 -2.514409 2.397244 14 1 0 1.564844 -3.336635 2.863735 15 1 0 -0.004933 -2.536194 2.774223 16 1 0 0.975086 -2.703940 1.322279 17 8 0 1.006163 -0.135143 -0.651344 18 6 0 -1.389596 -0.087763 -0.626803 19 1 0 -1.401040 0.634418 -1.442882 20 1 0 -1.564921 -1.075220 -1.058461 21 1 0 -2.198462 0.141532 0.068968 22 1 0 -0.888229 0.011433 1.862942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.371610 0.000000 3 C 2.472809 1.433765 0.000000 4 C 3.365341 2.456645 1.400929 0.000000 5 C 4.610766 3.715669 2.394829 1.395733 0.000000 6 C 5.105442 4.209347 2.775872 2.430529 1.390254 7 C 4.568171 3.713699 2.412791 2.813588 2.407158 8 C 3.294878 2.433554 1.390795 2.428420 2.766387 9 H 3.285098 2.625761 2.135496 3.399341 3.849227 10 H 5.358590 4.579733 3.393498 3.896707 3.392297 11 H 6.167450 5.292923 3.859421 3.406317 2.145889 12 H 5.434509 4.593426 3.378471 2.142279 1.084345 13 C 3.565657 2.903686 2.534390 1.506213 2.524998 14 H 4.611355 3.978091 3.431778 2.149399 2.614779 15 H 3.700477 2.898461 2.873858 2.165829 3.253980 16 H 3.099717 2.881067 2.845223 2.154281 3.248182 17 O 1.216541 2.273387 2.829454 3.568548 4.620818 18 C 1.518580 2.442121 3.808500 4.660546 5.986512 19 H 2.132526 3.213385 4.492400 5.476133 6.732038 20 H 2.135394 3.091938 4.381423 4.965816 6.321996 21 H 2.197902 2.561592 3.993289 4.879094 6.219755 22 H 2.049856 1.008197 2.106146 2.969660 4.229451 6 7 8 9 10 6 C 0.000000 7 C 1.389494 0.000000 8 C 2.399186 1.389242 0.000000 9 H 3.387574 2.154219 1.083044 0.000000 10 H 2.152321 1.083145 2.147433 2.485520 0.000000 11 H 1.083587 2.149342 3.384598 4.289809 2.484647 12 H 2.143849 3.386870 3.850710 4.933545 4.285078 13 C 3.810795 4.319615 3.813960 4.668760 5.402680 14 H 4.003320 4.811230 4.577364 5.526108 5.874570 15 H 4.463710 4.845552 4.192658 4.935233 5.911041 16 H 4.444769 4.812159 4.154847 4.888637 5.872547 17 O 5.032253 4.537996 3.449981 3.494200 5.270562 18 C 6.540775 5.962815 4.623367 4.434798 6.711502 19 H 7.137942 6.414124 5.071966 4.690112 7.041410 20 H 7.052269 6.649030 5.374834 5.334836 7.476267 21 H 6.765466 6.158346 4.792675 4.558871 6.894681 22 H 4.763263 4.285619 3.032819 3.138752 5.123278 11 12 13 14 15 11 H 0.000000 12 H 2.463930 0.000000 13 C 4.670254 2.715979 0.000000 14 H 4.668518 2.346407 1.090376 0.000000 15 H 5.348217 3.474076 1.093665 1.764346 0.000000 16 H 5.332352 3.481345 1.092530 1.767542 1.759748 17 O 6.022396 5.406942 3.867173 4.787218 4.303704 18 C 7.616001 6.761795 4.565823 5.609612 4.413511 19 H 8.195233 7.563658 5.525419 6.566025 5.457643 20 H 8.112864 6.966318 4.550012 5.503913 4.388334 21 H 7.848549 7.005302 4.779424 5.837024 4.393199 22 H 5.830432 5.051044 3.211281 4.269510 2.846234 16 17 18 19 20 16 H 0.000000 17 O 3.239579 0.000000 18 C 4.029271 2.396353 0.000000 19 H 4.943351 2.648279 1.089799 0.000000 20 H 3.843474 2.767663 1.091851 1.759970 0.000000 21 H 4.442849 3.296213 1.091301 1.778907 1.775657 22 H 3.337291 3.151482 2.541660 3.402875 3.189564 21 22 21 H 0.000000 22 H 2.225304 0.000000 Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.130833 -0.283437 0.230173 2 7 0 -1.128755 -0.135772 -0.694677 3 6 0 0.266410 -0.202585 -0.371053 4 6 0 0.977584 0.968588 -0.079184 5 6 0 2.338443 0.849793 0.207206 6 6 0 2.973537 -0.386899 0.214575 7 6 0 2.251073 -1.540260 -0.065599 8 6 0 0.896720 -1.442294 -0.359064 9 1 0 0.311546 -2.327938 -0.573986 10 1 0 2.735403 -2.509023 -0.054433 11 1 0 4.030692 -0.448233 0.444406 12 1 0 2.906946 1.744498 0.435487 13 6 0 0.297029 2.312105 -0.057158 14 1 0 1.004000 3.098422 0.208956 15 1 0 -0.134046 2.565967 -1.029696 16 1 0 -0.517355 2.326278 0.670991 17 8 0 -1.914028 -0.502584 1.407009 18 6 0 -3.541283 -0.147000 -0.315811 19 1 0 -4.137660 -0.982147 0.050965 20 1 0 -3.981761 0.770678 0.079136 21 1 0 -3.589637 -0.120610 -1.405721 22 1 0 -1.386708 0.085125 -1.643953 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1494536 0.7536791 0.6295844 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 385 symmetry adapted cartesian basis functions of A symmetry. There are 363 symmetry adapted basis functions of A symmetry. 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 584.8264978602 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.09D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385235/Gau-303850.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000541 -0.000137 0.001499 Ang= 0.18 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.724789078 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016880 0.000463201 -0.000123137 2 7 0.000015562 -0.000173896 0.000094751 3 6 0.000105570 0.000087530 0.000024940 4 6 0.000043149 -0.000035211 -0.000071634 5 6 -0.000032050 -0.000012897 0.000049721 6 6 0.000037148 -0.000031973 -0.000066251 7 6 -0.000059194 0.000028356 0.000071348 8 6 -0.000050159 -0.000058331 0.000025028 9 1 -0.000002624 0.000022598 -0.000003647 10 1 -0.000000209 -0.000006445 -0.000010084 11 1 0.000001384 0.000002840 0.000001437 12 1 -0.000001636 0.000001049 0.000002576 13 6 0.000032266 -0.000000011 0.000050349 14 1 0.000015714 0.000001341 -0.000023385 15 1 0.000006813 0.000021212 -0.000007751 16 1 -0.000009904 -0.000019157 -0.000008188 17 8 -0.000026231 -0.000264360 -0.000027858 18 6 -0.000000708 -0.000190698 0.000053285 19 1 0.000020770 0.000039211 0.000028443 20 1 0.000015749 0.000019487 -0.000052044 21 1 -0.000019277 -0.000036049 -0.000007453 22 1 -0.000075252 0.000142201 -0.000000447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000463201 RMS 0.000084742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134831 RMS 0.000041430 Search for a saddle point. Step number 7 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00479 0.00286 0.00737 0.00936 0.01524 Eigenvalues --- 0.01697 0.01997 0.02030 0.02116 0.02181 Eigenvalues --- 0.02202 0.02223 0.02223 0.02231 0.02245 Eigenvalues --- 0.06836 0.07084 0.07174 0.07565 0.15667 Eigenvalues --- 0.15989 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.21988 0.22012 0.22486 0.24473 0.24838 Eigenvalues --- 0.24979 0.24993 0.24998 0.30511 0.31697 Eigenvalues --- 0.34291 0.34524 0.34670 0.34681 0.34735 Eigenvalues --- 0.34779 0.35470 0.35569 0.35618 0.35665 Eigenvalues --- 0.40627 0.42382 0.42618 0.46107 0.46228 Eigenvalues --- 0.46857 0.47240 0.47410 0.49967 0.97225 Eigenvectors required to have negative eigenvalues: D13 D14 D11 D12 D6 1 0.39500 0.39100 0.36209 0.35809 0.32889 D5 D7 D9 D8 D10 1 0.32437 0.32074 0.13922 0.13470 0.13107 RFO step: Lambda0=5.404331796D-06 Lambda=-7.66870089D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00973914 RMS(Int)= 0.00009407 Iteration 2 RMS(Cart)= 0.00009827 RMS(Int)= 0.00000253 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59197 0.00013 0.00000 0.00017 0.00017 2.59214 R2 2.29893 0.00001 0.00000 -0.00000 -0.00000 2.29893 R3 2.86970 -0.00002 0.00000 -0.00006 -0.00006 2.86963 R4 2.70942 0.00009 0.00000 -0.00008 -0.00008 2.70934 R5 1.90522 0.00007 0.00000 0.00006 0.00006 1.90528 R6 2.64737 0.00005 0.00000 0.00006 0.00006 2.64744 R7 2.62822 -0.00006 0.00000 -0.00007 -0.00007 2.62815 R8 2.63755 -0.00001 0.00000 0.00001 0.00001 2.63756 R9 2.84633 -0.00002 0.00000 -0.00000 -0.00000 2.84633 R10 2.62720 -0.00001 0.00000 -0.00006 -0.00006 2.62714 R11 2.04911 -0.00000 0.00000 0.00000 0.00000 2.04912 R12 2.62576 0.00001 0.00000 0.00008 0.00008 2.62584 R13 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R14 2.62529 -0.00001 0.00000 -0.00008 -0.00008 2.62521 R15 2.04685 -0.00001 0.00000 -0.00002 -0.00002 2.04683 R16 2.04666 0.00002 0.00000 0.00004 0.00004 2.04669 R17 2.06051 -0.00000 0.00000 -0.00002 -0.00002 2.06050 R18 2.06673 -0.00001 0.00000 -0.00002 -0.00002 2.06670 R19 2.06458 0.00001 0.00000 0.00008 0.00008 2.06466 R20 2.05942 0.00001 0.00000 0.00018 0.00018 2.05960 R21 2.06330 0.00000 0.00000 -0.00019 -0.00019 2.06311 R22 2.06226 0.00000 0.00000 0.00003 0.00003 2.06229 A1 2.14298 0.00004 0.00000 0.00026 0.00026 2.14324 A2 2.01138 0.00003 0.00000 0.00020 0.00020 2.01157 A3 2.12882 -0.00007 0.00000 -0.00046 -0.00046 2.12836 A4 2.15760 0.00003 0.00000 0.00031 0.00029 2.15789 A5 2.06183 -0.00005 0.00000 -0.00008 -0.00009 2.06174 A6 2.06202 0.00002 0.00000 0.00033 0.00031 2.06233 A7 2.09676 0.00003 0.00000 -0.00044 -0.00044 2.09632 A8 2.07657 -0.00003 0.00000 0.00047 0.00047 2.07704 A9 2.10985 -0.00000 0.00000 -0.00003 -0.00003 2.10981 A10 2.05619 0.00001 0.00000 0.00010 0.00010 2.05629 A11 2.11691 0.00004 0.00000 0.00005 0.00005 2.11696 A12 2.11001 -0.00005 0.00000 -0.00015 -0.00015 2.10986 A13 2.12023 -0.00001 0.00000 -0.00010 -0.00010 2.12013 A14 2.07619 0.00001 0.00000 0.00004 0.00004 2.07623 A15 2.08674 0.00001 0.00000 0.00006 0.00006 2.08680 A16 2.09414 0.00000 0.00000 -0.00001 -0.00001 2.09414 A17 2.09111 0.00000 0.00000 0.00003 0.00003 2.09114 A18 2.09792 -0.00000 0.00000 -0.00002 -0.00002 2.09790 A19 2.08398 0.00001 0.00000 0.00009 0.00009 2.08407 A20 2.10346 -0.00000 0.00000 -0.00004 -0.00004 2.10342 A21 2.09575 -0.00001 0.00000 -0.00005 -0.00005 2.09569 A22 2.10191 0.00000 0.00000 -0.00005 -0.00005 2.10186 A23 2.07410 0.00001 0.00000 0.00013 0.00013 2.07423 A24 2.10713 -0.00001 0.00000 -0.00008 -0.00008 2.10706 A25 1.93249 -0.00000 0.00000 0.00002 0.00002 1.93251 A26 1.95211 -0.00003 0.00000 0.00001 0.00001 1.95211 A27 1.93705 0.00003 0.00000 0.00027 0.00027 1.93731 A28 1.88094 0.00002 0.00000 0.00012 0.00012 1.88106 A29 1.88735 -0.00002 0.00000 -0.00007 -0.00007 1.88728 A30 1.87114 -0.00001 0.00000 -0.00035 -0.00035 1.87078 A31 1.89485 -0.00007 0.00000 -0.00015 -0.00015 1.89470 A32 1.89669 0.00001 0.00000 -0.00048 -0.00048 1.89622 A33 1.98494 0.00005 0.00000 0.00071 0.00071 1.98565 A34 1.87714 0.00001 0.00000 -0.00015 -0.00016 1.87699 A35 1.90753 0.00001 0.00000 -0.00041 -0.00041 1.90712 A36 1.89976 -0.00001 0.00000 0.00044 0.00044 1.90020 D1 -0.01765 0.00010 0.00000 0.00477 0.00477 -0.01288 D2 -3.09468 0.00007 0.00000 -0.00552 -0.00552 -3.10020 D3 3.11869 -0.00005 0.00000 0.00422 0.00422 3.12291 D4 0.04166 -0.00008 0.00000 -0.00606 -0.00606 0.03560 D5 2.30339 0.00003 0.00000 -0.01609 -0.01609 2.28730 D6 -1.94299 0.00001 0.00000 -0.01662 -0.01662 -1.95961 D7 0.17589 0.00005 0.00000 -0.01592 -0.01593 0.15996 D8 -0.84341 -0.00011 0.00000 -0.01663 -0.01663 -0.86004 D9 1.19340 -0.00013 0.00000 -0.01716 -0.01716 1.17625 D10 -2.97091 -0.00010 0.00000 -0.01646 -0.01646 -2.98737 D11 -1.62973 0.00008 0.00000 -0.01272 -0.01272 -1.64245 D12 1.51732 0.00009 0.00000 -0.01283 -0.01283 1.50449 D13 1.44730 0.00011 0.00000 -0.00245 -0.00245 1.44485 D14 -1.68883 0.00012 0.00000 -0.00256 -0.00256 -1.69139 D15 -3.12306 0.00001 0.00000 0.00013 0.00013 -3.12293 D16 0.03148 0.00001 0.00000 0.00003 0.00003 0.03152 D17 0.01296 -0.00000 0.00000 0.00024 0.00024 0.01321 D18 -3.11568 -0.00000 0.00000 0.00015 0.00015 -3.11553 D19 3.12785 -0.00002 0.00000 -0.00002 -0.00002 3.12783 D20 -0.02264 -0.00001 0.00000 0.00029 0.00029 -0.02235 D21 -0.00824 -0.00001 0.00000 -0.00013 -0.00013 -0.00837 D22 3.12445 0.00001 0.00000 0.00018 0.00018 3.12464 D23 -0.00812 -0.00001 0.00000 -0.00065 -0.00065 -0.00877 D24 3.14134 0.00000 0.00000 -0.00017 -0.00017 3.14117 D25 3.12057 -0.00000 0.00000 -0.00055 -0.00055 3.12002 D26 -0.01315 0.00000 0.00000 -0.00007 -0.00007 -0.01323 D27 3.12045 -0.00001 0.00000 -0.00068 -0.00068 3.11977 D28 -1.06459 0.00000 0.00000 -0.00052 -0.00052 -1.06511 D29 1.02423 -0.00000 0.00000 -0.00078 -0.00078 1.02344 D30 -0.00779 -0.00001 0.00000 -0.00078 -0.00078 -0.00857 D31 2.09036 -0.00000 0.00000 -0.00062 -0.00062 2.08974 D32 -2.10401 -0.00001 0.00000 -0.00088 -0.00088 -2.10490 D33 -0.00154 0.00002 0.00000 0.00094 0.00094 -0.00060 D34 -3.13741 0.00000 0.00000 0.00030 0.00030 -3.13712 D35 3.13213 0.00001 0.00000 0.00046 0.00046 3.13260 D36 -0.00373 -0.00000 0.00000 -0.00019 -0.00019 -0.00392 D37 0.00656 -0.00003 0.00000 -0.00081 -0.00081 0.00575 D38 -3.13298 -0.00001 0.00000 -0.00028 -0.00028 -3.13327 D39 -3.14077 -0.00001 0.00000 -0.00016 -0.00016 -3.14093 D40 0.00286 0.00001 0.00000 0.00037 0.00037 0.00323 D41 -0.00173 0.00002 0.00000 0.00041 0.00041 -0.00132 D42 -3.13426 0.00001 0.00000 0.00009 0.00009 -3.13417 D43 3.13782 -0.00000 0.00000 -0.00011 -0.00011 3.13771 D44 0.00530 -0.00001 0.00000 -0.00043 -0.00043 0.00486 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.044263 0.001800 NO RMS Displacement 0.009739 0.001200 NO Predicted change in Energy=-1.129239D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011894 -0.070320 0.010409 2 7 0 -0.002715 -0.000850 1.380318 3 6 0 1.195588 0.000158 2.167480 4 6 0 1.696091 -1.200718 2.687184 5 6 0 2.853018 -1.141447 3.465700 6 6 0 3.500097 0.063757 3.713671 7 6 0 2.996953 1.244509 3.181245 8 6 0 1.842908 1.207196 2.408805 9 1 0 1.436012 2.113637 1.977732 10 1 0 3.498489 2.187253 3.362573 11 1 0 4.399046 0.078102 4.318525 12 1 0 3.256295 -2.059873 3.877606 13 6 0 1.021257 -2.517199 2.404074 14 1 0 1.564943 -3.338098 2.872512 15 1 0 -0.004976 -2.537972 2.781549 16 1 0 0.974039 -2.709912 1.329671 17 8 0 1.006077 -0.124136 -0.653526 18 6 0 -1.389468 -0.083625 -0.628411 19 1 0 -1.407967 0.656223 -1.428503 20 1 0 -1.554480 -1.062940 -1.081884 21 1 0 -2.200939 0.122522 0.071583 22 1 0 -0.888453 0.004244 1.861952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.371701 0.000000 3 C 2.473041 1.433721 0.000000 4 C 3.370480 2.456323 1.400963 0.000000 5 C 4.614550 3.715507 2.394935 1.395737 0.000000 6 C 5.105507 4.209323 2.775881 2.430434 1.390223 7 C 4.564662 3.713794 2.412684 2.813445 2.407160 8 C 3.290082 2.433821 1.390756 2.428394 2.766492 9 H 3.276654 2.626384 2.135556 3.399399 3.849355 10 H 5.353170 4.579908 3.393374 3.896554 3.392273 11 H 6.167518 5.292900 3.859431 3.406262 2.145883 12 H 5.440091 4.593166 3.378576 2.142310 1.084345 13 C 3.575507 2.903207 2.534454 1.506212 2.524894 14 H 4.621300 3.977614 3.431828 2.149404 2.614629 15 H 3.710603 2.898352 2.874116 2.165822 3.253687 16 H 3.111264 2.880214 2.845257 2.154499 3.248579 17 O 1.216540 2.273628 2.830095 3.577079 4.627541 18 C 1.518545 2.442320 3.808745 4.664948 5.989944 19 H 2.132452 3.208731 4.487762 5.479259 6.733560 20 H 2.134940 3.098137 4.387644 4.979063 6.333461 21 H 2.198374 2.561288 3.993013 4.876389 6.217727 22 H 2.049909 1.008230 2.106322 2.968637 4.228856 6 7 8 9 10 6 C 0.000000 7 C 1.389534 0.000000 8 C 2.399250 1.389200 0.000000 9 H 3.387616 2.154151 1.083062 0.000000 10 H 2.152326 1.083136 2.147355 2.485360 0.000000 11 H 1.083588 2.149366 3.384630 4.289788 2.484626 12 H 2.143856 3.386904 3.850815 4.933674 4.285090 13 C 3.810646 4.319470 3.813955 4.668879 5.402524 14 H 4.003123 4.811056 4.577334 5.526180 5.874374 15 H 4.463562 4.845462 4.192839 4.935589 5.910974 16 H 4.444960 4.812272 4.154901 4.888765 5.872629 17 O 5.032679 4.532356 3.442470 3.480803 5.261529 18 C 6.540890 5.959708 4.619432 4.427559 6.706487 19 H 7.133166 6.403060 5.059317 4.670622 7.026505 20 H 7.058013 6.649371 5.374074 5.328689 7.473249 21 H 6.765358 6.160108 4.794979 4.563480 6.897623 22 H 4.763588 4.286628 3.034218 3.141032 5.124710 11 12 13 14 15 11 H 0.000000 12 H 2.463986 0.000000 13 C 4.670136 2.715849 0.000000 14 H 4.668353 2.346220 1.090368 0.000000 15 H 5.348042 3.473588 1.093652 1.764404 0.000000 16 H 5.332630 3.481841 1.092570 1.767524 1.759541 17 O 6.022826 5.416800 3.882770 4.803626 4.318400 18 C 7.616116 6.767042 4.574915 5.619306 4.423626 19 H 8.190479 7.568838 5.537182 6.579629 5.467705 20 H 8.118551 6.980973 4.571783 5.526698 4.416198 21 H 7.848457 7.002147 4.774012 5.831205 4.386844 22 H 5.830768 5.049988 3.209138 4.267508 2.844126 16 17 18 19 20 16 H 0.000000 17 O 3.258886 0.000000 18 C 4.039509 2.396019 0.000000 19 H 4.961083 2.652764 1.089891 0.000000 20 H 3.862839 2.760669 1.091753 1.759866 0.000000 21 H 4.436885 3.297206 1.091317 1.778735 1.775870 22 H 3.334492 3.151722 2.541780 3.394416 3.201350 21 22 21 H 0.000000 22 H 2.223067 0.000000 Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.132174 -0.283000 0.228965 2 7 0 -1.129476 -0.123452 -0.693371 3 6 0 0.265514 -0.197876 -0.370852 4 6 0 0.982039 0.969424 -0.076402 5 6 0 2.342579 0.844053 0.208718 6 6 0 2.972070 -0.395480 0.213121 7 6 0 2.244399 -1.544910 -0.069918 8 6 0 0.890346 -1.440339 -0.362290 9 1 0 0.301312 -2.322935 -0.579287 10 1 0 2.724435 -2.515825 -0.061326 11 1 0 4.029051 -0.462115 0.442278 12 1 0 2.915141 1.735706 0.438783 13 6 0 0.307485 2.315893 -0.050449 14 1 0 1.017943 3.098280 0.217919 15 1 0 -0.122615 2.574429 -1.022173 16 1 0 -0.506963 2.331829 0.677652 17 8 0 -1.916350 -0.515491 1.403416 18 6 0 -3.542416 -0.141247 -0.316106 19 1 0 -4.133837 -0.990019 0.026925 20 1 0 -3.989473 0.762260 0.103107 21 1 0 -3.589633 -0.085952 -1.404997 22 1 0 -1.387283 0.103335 -1.641333 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1466826 0.7537060 0.6290915 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 385 symmetry adapted cartesian basis functions of A symmetry. There are 363 symmetry adapted basis functions of A symmetry. 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 584.7483854567 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.09D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385235/Gau-303850.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999996 -0.002461 -0.000005 0.001042 Ang= -0.31 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.724791379 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013021 0.000368410 -0.000060322 2 7 -0.000009895 -0.000060415 0.000006803 3 6 0.000088244 -0.000006563 0.000012375 4 6 0.000019325 -0.000028706 -0.000059652 5 6 -0.000007438 -0.000003786 0.000002678 6 6 -0.000005019 0.000007065 -0.000000237 7 6 0.000009005 0.000006551 0.000021599 8 6 -0.000067979 -0.000008603 0.000043521 9 1 0.000003954 0.000006543 -0.000002539 10 1 0.000000990 -0.000001351 -0.000003673 11 1 0.000001192 0.000002934 -0.000000141 12 1 0.000000384 0.000001779 -0.000002629 13 6 0.000001379 -0.000006681 0.000014146 14 1 0.000012664 0.000000115 -0.000011877 15 1 0.000002871 0.000007182 0.000008761 16 1 -0.000000634 0.000004166 0.000009562 17 8 -0.000018249 -0.000223485 0.000016369 18 6 -0.000014014 -0.000150656 0.000048050 19 1 0.000011646 0.000033312 0.000018589 20 1 0.000000963 0.000021058 -0.000055390 21 1 0.000002307 -0.000039439 -0.000003123 22 1 -0.000018673 0.000070570 -0.000002870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000368410 RMS 0.000061798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111244 RMS 0.000028583 Search for a saddle point. Step number 8 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00248 0.00116 0.00733 0.00793 0.01524 Eigenvalues --- 0.01656 0.01981 0.02030 0.02116 0.02181 Eigenvalues --- 0.02202 0.02223 0.02223 0.02231 0.02242 Eigenvalues --- 0.06834 0.07084 0.07173 0.07564 0.15650 Eigenvalues --- 0.15987 0.15996 0.15997 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21988 0.22011 0.22486 0.24473 0.24835 Eigenvalues --- 0.24976 0.24992 0.24998 0.30511 0.31697 Eigenvalues --- 0.34291 0.34524 0.34670 0.34681 0.34734 Eigenvalues --- 0.34779 0.35470 0.35569 0.35618 0.35665 Eigenvalues --- 0.40622 0.42382 0.42618 0.46107 0.46228 Eigenvalues --- 0.46857 0.47240 0.47409 0.49965 0.97224 Eigenvectors required to have negative eigenvalues: D13 D14 D6 D5 D7 1 0.47471 0.46637 0.29139 0.28617 0.27970 D11 D12 D4 D1 D9 1 0.24822 0.23988 -0.23611 0.16441 0.11880 RFO step: Lambda0=3.828303480D-06 Lambda=-1.37205332D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01664393 RMS(Int)= 0.00031919 Iteration 2 RMS(Cart)= 0.00033085 RMS(Int)= 0.00001424 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00001424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59214 0.00004 0.00000 0.00004 0.00004 2.59217 R2 2.29893 -0.00001 0.00000 -0.00005 -0.00005 2.29888 R3 2.86963 -0.00000 0.00000 -0.00001 -0.00001 2.86962 R4 2.70934 0.00007 0.00000 -0.00003 -0.00003 2.70931 R5 1.90528 0.00002 0.00000 -0.00004 -0.00004 1.90524 R6 2.64744 0.00002 0.00000 0.00002 0.00002 2.64746 R7 2.62815 -0.00001 0.00000 -0.00001 -0.00001 2.62814 R8 2.63756 -0.00000 0.00000 0.00006 0.00006 2.63762 R9 2.84633 -0.00001 0.00000 -0.00001 -0.00001 2.84631 R10 2.62714 0.00001 0.00000 -0.00002 -0.00002 2.62712 R11 2.04912 -0.00000 0.00000 -0.00002 -0.00002 2.04910 R12 2.62584 -0.00001 0.00000 0.00003 0.00003 2.62587 R13 2.04768 0.00000 0.00000 0.00000 0.00000 2.04769 R14 2.62521 0.00001 0.00000 -0.00005 -0.00005 2.62515 R15 2.04683 -0.00000 0.00000 -0.00000 -0.00000 2.04683 R16 2.04669 0.00000 0.00000 0.00001 0.00001 2.04670 R17 2.06050 0.00000 0.00000 -0.00000 -0.00000 2.06049 R18 2.06670 0.00000 0.00000 -0.00001 -0.00001 2.06669 R19 2.06466 -0.00001 0.00000 -0.00001 -0.00001 2.06465 R20 2.05960 0.00001 0.00000 0.00038 0.00038 2.05998 R21 2.06311 0.00000 0.00000 -0.00031 -0.00031 2.06280 R22 2.06229 -0.00001 0.00000 -0.00006 -0.00006 2.06223 A1 2.14324 -0.00001 0.00000 0.00007 0.00005 2.14329 A2 2.01157 0.00003 0.00000 0.00054 0.00053 2.01210 A3 2.12836 -0.00002 0.00000 -0.00065 -0.00066 2.12770 A4 2.15789 0.00002 0.00000 0.00051 0.00043 2.15832 A5 2.06174 -0.00002 0.00000 0.00007 -0.00001 2.06173 A6 2.06233 0.00000 0.00000 0.00051 0.00043 2.06276 A7 2.09632 0.00004 0.00000 -0.00064 -0.00064 2.09568 A8 2.07704 -0.00004 0.00000 0.00063 0.00063 2.07768 A9 2.10981 0.00000 0.00000 0.00001 0.00001 2.10982 A10 2.05629 -0.00001 0.00000 -0.00000 -0.00000 2.05629 A11 2.11696 0.00003 0.00000 0.00016 0.00016 2.11712 A12 2.10986 -0.00002 0.00000 -0.00015 -0.00015 2.10971 A13 2.12013 0.00001 0.00000 -0.00002 -0.00002 2.12010 A14 2.07623 -0.00000 0.00000 -0.00001 -0.00001 2.07623 A15 2.08680 -0.00000 0.00000 0.00003 0.00003 2.08683 A16 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09413 A17 2.09114 0.00000 0.00000 0.00009 0.00009 2.09123 A18 2.09790 -0.00000 0.00000 -0.00008 -0.00008 2.09781 A19 2.08407 -0.00001 0.00000 0.00003 0.00003 2.08410 A20 2.10342 0.00000 0.00000 -0.00003 -0.00003 2.10339 A21 2.09569 0.00000 0.00000 -0.00000 -0.00000 2.09569 A22 2.10186 0.00000 0.00000 -0.00001 -0.00001 2.10185 A23 2.07423 0.00000 0.00000 0.00023 0.00023 2.07446 A24 2.10706 -0.00001 0.00000 -0.00022 -0.00022 2.10684 A25 1.93251 -0.00000 0.00000 -0.00004 -0.00004 1.93247 A26 1.95211 -0.00001 0.00000 0.00012 0.00012 1.95223 A27 1.93731 -0.00000 0.00000 0.00015 0.00015 1.93746 A28 1.88106 0.00001 0.00000 0.00021 0.00021 1.88126 A29 1.88728 -0.00000 0.00000 0.00000 0.00000 1.88728 A30 1.87078 0.00001 0.00000 -0.00045 -0.00045 1.87033 A31 1.89470 -0.00005 0.00000 -0.00048 -0.00048 1.89423 A32 1.89622 0.00004 0.00000 -0.00032 -0.00032 1.89589 A33 1.98565 0.00001 0.00000 0.00111 0.00111 1.98676 A34 1.87699 -0.00001 0.00000 -0.00057 -0.00057 1.87642 A35 1.90712 0.00001 0.00000 -0.00066 -0.00066 1.90647 A36 1.90020 -0.00001 0.00000 0.00081 0.00081 1.90102 D1 -0.01288 0.00007 0.00000 0.01559 0.01560 0.00271 D2 -3.10020 0.00007 0.00000 -0.00875 -0.00875 -3.10895 D3 3.12291 -0.00004 0.00000 0.00726 0.00726 3.13017 D4 0.03560 -0.00005 0.00000 -0.01708 -0.01708 0.01852 D5 2.28730 0.00002 0.00000 -0.03339 -0.03339 2.25390 D6 -1.95961 0.00000 0.00000 -0.03450 -0.03450 -1.99411 D7 0.15996 0.00003 0.00000 -0.03295 -0.03295 0.12701 D8 -0.86004 -0.00010 0.00000 -0.04164 -0.04164 -0.90168 D9 1.17625 -0.00011 0.00000 -0.04275 -0.04275 1.13349 D10 -2.98737 -0.00009 0.00000 -0.04120 -0.04120 -3.02857 D11 -1.64245 0.00006 0.00000 -0.01796 -0.01796 -1.66041 D12 1.50449 0.00007 0.00000 -0.01851 -0.01851 1.48598 D13 1.44485 0.00007 0.00000 0.00638 0.00638 1.45123 D14 -1.69139 0.00008 0.00000 0.00583 0.00583 -1.68556 D15 -3.12293 0.00001 0.00000 -0.00038 -0.00038 -3.12331 D16 0.03152 0.00000 0.00000 -0.00087 -0.00087 0.03065 D17 0.01321 -0.00000 0.00000 0.00019 0.00019 0.01339 D18 -3.11553 -0.00001 0.00000 -0.00031 -0.00031 -3.11583 D19 3.12783 -0.00001 0.00000 0.00058 0.00058 3.12840 D20 -0.02235 -0.00001 0.00000 0.00031 0.00031 -0.02204 D21 -0.00837 0.00000 0.00000 0.00002 0.00002 -0.00835 D22 3.12464 0.00000 0.00000 -0.00024 -0.00024 3.12439 D23 -0.00877 0.00000 0.00000 0.00003 0.00003 -0.00874 D24 3.14117 0.00000 0.00000 -0.00031 -0.00031 3.14086 D25 3.12002 0.00001 0.00000 0.00052 0.00052 3.12054 D26 -0.01323 0.00001 0.00000 0.00019 0.00019 -0.01304 D27 3.11977 -0.00001 0.00000 0.00006 0.00006 3.11983 D28 -1.06511 -0.00000 0.00000 0.00038 0.00038 -1.06473 D29 1.02344 -0.00000 0.00000 -0.00002 -0.00002 1.02343 D30 -0.00857 -0.00001 0.00000 -0.00045 -0.00045 -0.00902 D31 2.08974 -0.00001 0.00000 -0.00013 -0.00013 2.08961 D32 -2.10490 -0.00001 0.00000 -0.00053 -0.00053 -2.10542 D33 -0.00060 -0.00000 0.00000 -0.00045 -0.00045 -0.00105 D34 -3.13712 -0.00000 0.00000 -0.00002 -0.00002 -3.13714 D35 3.13260 0.00000 0.00000 -0.00011 -0.00011 3.13249 D36 -0.00392 0.00000 0.00000 0.00032 0.00032 -0.00360 D37 0.00575 -0.00000 0.00000 0.00065 0.00065 0.00641 D38 -3.13327 0.00000 0.00000 0.00051 0.00051 -3.13276 D39 -3.14093 -0.00000 0.00000 0.00022 0.00022 -3.14071 D40 0.00323 0.00000 0.00000 0.00008 0.00008 0.00331 D41 -0.00132 0.00000 0.00000 -0.00044 -0.00044 -0.00176 D42 -3.13417 0.00000 0.00000 -0.00018 -0.00017 -3.13434 D43 3.13771 -0.00000 0.00000 -0.00030 -0.00030 3.13741 D44 0.00486 -0.00000 0.00000 -0.00003 -0.00003 0.00483 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.081010 0.001800 NO RMS Displacement 0.016647 0.001200 NO Predicted change in Energy=-5.002094D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012055 -0.065934 0.008591 2 7 0 -0.002933 -0.010725 1.379169 3 6 0 1.195331 -0.005215 2.166344 4 6 0 1.696067 -1.203790 2.691146 5 6 0 2.853177 -1.141024 3.469176 6 6 0 3.500136 0.065321 3.711793 7 6 0 2.997007 1.243626 3.173923 8 6 0 1.842689 1.202893 2.402114 9 1 0 1.435910 2.107515 1.967116 10 1 0 3.498734 2.187131 3.350690 11 1 0 4.399207 0.082500 4.316394 12 1 0 3.256464 -2.057574 3.885206 13 6 0 1.021120 -2.521585 2.414534 14 1 0 1.565140 -3.340261 2.886455 15 1 0 -0.005002 -2.540653 2.792386 16 1 0 0.973125 -2.719372 1.341093 17 8 0 1.005773 -0.117914 -0.655662 18 6 0 -1.389318 -0.077238 -0.630926 19 1 0 -1.420398 0.694398 -1.400288 20 1 0 -1.536534 -1.039541 -1.124753 21 1 0 -2.204865 0.086410 0.075478 22 1 0 -0.888856 0.001541 1.860285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.371719 0.000000 3 C 2.473330 1.433705 0.000000 4 C 3.377646 2.455868 1.400976 0.000000 5 C 4.619634 3.715249 2.394972 1.395770 0.000000 6 C 5.105528 4.209324 2.775881 2.430437 1.390211 7 C 4.559465 3.714052 2.412646 2.813426 2.407160 8 C 3.283131 2.434257 1.390750 2.428406 2.766524 9 H 3.264399 2.627336 2.135697 3.399506 3.849395 10 H 5.345237 4.580299 3.393336 3.896531 3.392256 11 H 6.167530 5.292903 3.859435 3.406309 2.145926 12 H 5.447750 4.592764 3.378599 2.142327 1.084336 13 C 3.589739 2.902599 2.534573 1.506204 2.524807 14 H 4.635823 3.977006 3.431887 2.149372 2.614430 15 H 3.724754 2.897882 2.874225 2.165892 3.253643 16 H 3.128398 2.879394 2.845533 2.154595 3.248771 17 O 1.216514 2.273656 2.830610 3.585632 4.633999 18 C 1.518540 2.442738 3.809240 4.671710 5.995101 19 H 2.132247 3.198716 4.477986 5.482271 6.733788 20 H 2.134576 3.111273 4.400481 5.003776 6.354844 21 H 2.199113 2.560771 3.992674 4.870688 6.213499 22 H 2.049903 1.008207 2.106549 2.970686 4.230460 6 7 8 9 10 6 C 0.000000 7 C 1.389549 0.000000 8 C 2.399262 1.389172 0.000000 9 H 3.387548 2.153999 1.083067 0.000000 10 H 2.152319 1.083134 2.147325 2.485127 0.000000 11 H 1.083590 2.149330 3.384602 4.289630 2.484534 12 H 2.143858 3.386910 3.850839 4.933706 4.285081 13 C 3.810575 4.319446 3.814035 4.669132 5.402496 14 H 4.002921 4.810915 4.577321 5.526314 5.874212 15 H 4.463451 4.845451 4.192900 4.935865 5.910991 16 H 4.445280 4.812558 4.155246 4.889265 5.872900 17 O 5.032901 4.525984 3.434378 3.466485 5.251566 18 C 6.541123 5.954947 4.613451 4.416433 6.698782 19 H 7.123255 6.382674 5.036324 4.636249 6.999850 20 H 7.069720 6.651651 5.374611 5.319684 7.469600 21 H 6.765373 6.164332 4.800257 4.573664 6.904425 22 H 4.763968 4.285831 3.032847 3.138642 5.123383 11 12 13 14 15 11 H 0.000000 12 H 2.464082 0.000000 13 C 4.670097 2.715685 0.000000 14 H 4.668186 2.345926 1.090366 0.000000 15 H 5.347952 3.473440 1.093647 1.764530 0.000000 16 H 5.333005 3.481972 1.092565 1.767520 1.759240 17 O 6.023031 5.426543 3.899226 4.821100 4.333632 18 C 7.616332 6.774988 4.589103 5.634546 4.438897 19 H 8.180628 7.575146 5.554855 6.600612 5.481552 20 H 8.130073 7.007775 4.611355 5.568077 4.465748 21 H 7.848513 6.995485 4.762331 5.818643 4.372922 22 H 5.831178 5.052122 3.212687 4.271154 2.848290 16 17 18 19 20 16 H 0.000000 17 O 3.279585 0.000000 18 C 4.055967 2.395563 0.000000 19 H 4.989784 2.664699 1.090094 0.000000 20 H 3.898797 2.744588 1.091588 1.759531 0.000000 21 H 4.424231 3.299168 1.091286 1.778461 1.776228 22 H 3.337649 3.151805 2.542204 3.375489 3.227041 21 22 21 H 0.000000 22 H 2.219149 0.000000 Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.133960 -0.283169 0.227362 2 7 0 -1.130507 -0.107524 -0.691249 3 6 0 0.264298 -0.191993 -0.370475 4 6 0 0.988034 0.970252 -0.073613 5 6 0 2.348028 0.835989 0.210225 6 6 0 2.970032 -0.407312 0.211036 7 6 0 2.235120 -1.551679 -0.073875 8 6 0 0.881598 -1.438227 -0.365258 9 1 0 0.287263 -2.316885 -0.583798 10 1 0 2.709222 -2.525520 -0.067617 11 1 0 4.026755 -0.480987 0.439238 12 1 0 2.926151 1.723636 0.441827 13 6 0 0.321944 2.320852 -0.044367 14 1 0 1.037417 3.098137 0.225497 15 1 0 -0.107195 2.584243 -1.015206 16 1 0 -0.492199 2.340378 0.683978 17 8 0 -1.918969 -0.524422 1.400171 18 6 0 -3.544158 -0.136595 -0.316533 19 1 0 -4.124166 -1.008962 -0.015084 20 1 0 -4.005727 0.739458 0.142867 21 1 0 -3.589551 -0.032269 -1.401872 22 1 0 -1.388289 0.118101 -1.639470 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1431426 0.7537032 0.6285043 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 385 symmetry adapted cartesian basis functions of A symmetry. There are 363 symmetry adapted basis functions of A symmetry. 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 584.6504752996 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.10D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385235/Gau-303850.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999996 -0.002503 -0.000029 0.001412 Ang= -0.33 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.724795316 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030038 -0.000940435 0.000082634 2 7 -0.000072923 0.000387205 -0.000056701 3 6 0.000077354 -0.000069975 -0.000040472 4 6 -0.000009868 -0.000005146 -0.000017437 5 6 -0.000037096 0.000027538 0.000035151 6 6 0.000028477 -0.000000970 -0.000046271 7 6 -0.000008702 0.000010171 0.000047538 8 6 -0.000018631 0.000014599 0.000027692 9 1 0.000000812 0.000001553 -0.000008017 10 1 -0.000005882 0.000002620 0.000005339 11 1 -0.000000425 -0.000005425 0.000000526 12 1 0.000004224 -0.000001938 -0.000004051 13 6 -0.000019885 -0.000016927 -0.000039063 14 1 0.000007850 -0.000001182 -0.000001991 15 1 0.000019774 0.000012546 0.000026741 16 1 0.000002473 0.000017361 0.000000359 17 8 0.000038290 0.000265178 -0.000032385 18 6 0.000006580 0.000208338 -0.000000565 19 1 -0.000070187 0.000046438 -0.000016819 20 1 0.000078189 0.000041185 0.000008261 21 1 0.000003198 0.000005937 0.000007142 22 1 0.000006416 0.000001329 0.000022391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000940435 RMS 0.000135393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000155602 RMS 0.000045770 Search for a saddle point. Step number 9 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00248 0.00121 0.00615 0.00764 0.01524 Eigenvalues --- 0.01774 0.01982 0.02031 0.02116 0.02182 Eigenvalues --- 0.02202 0.02223 0.02223 0.02231 0.02241 Eigenvalues --- 0.06834 0.07084 0.07173 0.07563 0.15610 Eigenvalues --- 0.15989 0.15996 0.15997 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.21988 0.22012 0.22485 0.24473 0.24834 Eigenvalues --- 0.24971 0.24991 0.24998 0.30511 0.31697 Eigenvalues --- 0.34291 0.34524 0.34670 0.34681 0.34735 Eigenvalues --- 0.34779 0.35470 0.35569 0.35618 0.35665 Eigenvalues --- 0.40618 0.42382 0.42618 0.46107 0.46228 Eigenvalues --- 0.46857 0.47240 0.47409 0.49965 0.97224 Eigenvectors required to have negative eigenvalues: D6 D5 D7 D13 D14 1 -0.37698 -0.36984 -0.36415 -0.34474 -0.33633 D11 D12 D9 D8 D10 1 -0.29494 -0.28654 -0.20640 -0.19925 -0.19356 RFO step: Lambda0=3.867307368D-06 Lambda=-1.08095523D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01283695 RMS(Int)= 0.00011065 Iteration 2 RMS(Cart)= 0.00012500 RMS(Int)= 0.00000153 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59217 -0.00003 0.00000 -0.00022 -0.00022 2.59196 R2 2.29888 0.00004 0.00000 0.00012 0.00012 2.29899 R3 2.86962 -0.00002 0.00000 -0.00005 -0.00005 2.86957 R4 2.70931 0.00003 0.00000 0.00033 0.00033 2.70965 R5 1.90524 0.00000 0.00000 0.00006 0.00006 1.90529 R6 2.64746 -0.00004 0.00000 -0.00002 -0.00002 2.64744 R7 2.62814 0.00002 0.00000 -0.00000 -0.00000 2.62814 R8 2.63762 -0.00001 0.00000 -0.00004 -0.00004 2.63759 R9 2.84631 -0.00001 0.00000 -0.00013 -0.00013 2.84619 R10 2.62712 0.00000 0.00000 0.00002 0.00002 2.62714 R11 2.04910 0.00000 0.00000 0.00001 0.00001 2.04910 R12 2.62587 -0.00000 0.00000 -0.00004 -0.00004 2.62583 R13 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 R14 2.62515 0.00001 0.00000 0.00008 0.00008 2.62523 R15 2.04683 0.00000 0.00000 -0.00001 -0.00001 2.04682 R16 2.04670 0.00000 0.00000 0.00006 0.00006 2.04676 R17 2.06049 0.00000 0.00000 0.00002 0.00002 2.06051 R18 2.06669 -0.00001 0.00000 -0.00010 -0.00010 2.06659 R19 2.06465 -0.00000 0.00000 -0.00002 -0.00002 2.06463 R20 2.05998 0.00005 0.00000 -0.00006 -0.00006 2.05992 R21 2.06280 -0.00005 0.00000 0.00006 0.00006 2.06286 R22 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 A1 2.14329 0.00001 0.00000 -0.00001 -0.00002 2.14328 A2 2.01210 -0.00003 0.00000 -0.00012 -0.00012 2.01198 A3 2.12770 0.00002 0.00000 0.00020 0.00019 2.12790 A4 2.15832 -0.00002 0.00000 -0.00024 -0.00025 2.15808 A5 2.06173 0.00003 0.00000 0.00041 0.00040 2.06213 A6 2.06276 -0.00001 0.00000 0.00002 0.00001 2.06277 A7 2.09568 -0.00002 0.00000 0.00025 0.00025 2.09593 A8 2.07768 0.00001 0.00000 -0.00030 -0.00030 2.07737 A9 2.10982 0.00001 0.00000 0.00005 0.00005 2.10987 A10 2.05629 -0.00001 0.00000 -0.00009 -0.00009 2.05619 A11 2.11712 -0.00002 0.00000 0.00004 0.00004 2.11716 A12 2.10971 0.00003 0.00000 0.00005 0.00005 2.10976 A13 2.12010 0.00001 0.00000 0.00007 0.00007 2.12017 A14 2.07623 -0.00001 0.00000 -0.00002 -0.00002 2.07621 A15 2.08683 -0.00001 0.00000 -0.00005 -0.00005 2.08678 A16 2.09413 0.00000 0.00000 0.00005 0.00005 2.09418 A17 2.09123 -0.00001 0.00000 -0.00007 -0.00007 2.09116 A18 2.09781 0.00001 0.00000 0.00002 0.00002 2.09784 A19 2.08410 -0.00001 0.00000 -0.00011 -0.00011 2.08400 A20 2.10339 0.00001 0.00000 0.00007 0.00007 2.10346 A21 2.09569 0.00000 0.00000 0.00004 0.00004 2.09573 A22 2.10185 -0.00000 0.00000 0.00004 0.00004 2.10189 A23 2.07446 -0.00000 0.00000 -0.00000 -0.00000 2.07446 A24 2.10684 0.00000 0.00000 -0.00003 -0.00003 2.10681 A25 1.93247 0.00000 0.00000 0.00001 0.00001 1.93249 A26 1.95223 -0.00003 0.00000 -0.00037 -0.00037 1.95185 A27 1.93746 -0.00001 0.00000 -0.00028 -0.00028 1.93719 A28 1.88126 0.00001 0.00000 0.00030 0.00030 1.88156 A29 1.88728 0.00001 0.00000 0.00005 0.00005 1.88734 A30 1.87033 0.00003 0.00000 0.00032 0.00032 1.87065 A31 1.89423 0.00010 0.00000 0.00028 0.00028 1.89451 A32 1.89589 -0.00010 0.00000 -0.00004 -0.00004 1.89585 A33 1.98676 -0.00001 0.00000 -0.00040 -0.00040 1.98637 A34 1.87642 0.00000 0.00000 0.00015 0.00015 1.87657 A35 1.90647 -0.00004 0.00000 0.00029 0.00029 1.90675 A36 1.90102 0.00005 0.00000 -0.00025 -0.00025 1.90077 D1 0.00271 -0.00013 0.00000 0.00038 0.00038 0.00309 D2 -3.10895 -0.00009 0.00000 -0.00714 -0.00714 -3.11608 D3 3.13017 0.00012 0.00000 0.00570 0.00570 3.13587 D4 0.01852 0.00016 0.00000 -0.00182 -0.00182 0.01670 D5 2.25390 -0.00015 0.00000 0.00150 0.00150 2.25541 D6 -1.99411 -0.00014 0.00000 0.00181 0.00181 -1.99230 D7 0.12701 -0.00015 0.00000 0.00120 0.00120 0.12821 D8 -0.90168 0.00010 0.00000 0.00677 0.00677 -0.89491 D9 1.13349 0.00010 0.00000 0.00707 0.00707 1.14057 D10 -3.02857 0.00009 0.00000 0.00646 0.00646 -3.02211 D11 -1.66041 0.00006 0.00000 0.02089 0.02089 -1.63953 D12 1.48598 0.00008 0.00000 0.02171 0.02171 1.50769 D13 1.45123 0.00002 0.00000 0.02841 0.02841 1.47964 D14 -1.68556 0.00004 0.00000 0.02924 0.02924 -1.65633 D15 -3.12331 0.00001 0.00000 0.00052 0.00052 -3.12279 D16 0.03065 0.00001 0.00000 0.00101 0.00101 0.03166 D17 0.01339 -0.00001 0.00000 -0.00033 -0.00033 0.01306 D18 -3.11583 -0.00000 0.00000 0.00017 0.00017 -3.11567 D19 3.12840 -0.00002 0.00000 -0.00137 -0.00137 3.12704 D20 -0.02204 -0.00001 0.00000 -0.00089 -0.00089 -0.02293 D21 -0.00835 0.00000 0.00000 -0.00053 -0.00053 -0.00888 D22 3.12439 0.00001 0.00000 -0.00006 -0.00006 3.12434 D23 -0.00874 -0.00000 0.00000 0.00027 0.00027 -0.00847 D24 3.14086 0.00001 0.00000 0.00039 0.00039 3.14125 D25 3.12054 -0.00000 0.00000 -0.00022 -0.00022 3.12032 D26 -0.01304 0.00000 0.00000 -0.00010 -0.00010 -0.01314 D27 3.11983 -0.00001 0.00000 0.00454 0.00454 3.12437 D28 -1.06473 -0.00002 0.00000 0.00468 0.00468 -1.06005 D29 1.02343 -0.00001 0.00000 0.00464 0.00464 1.02807 D30 -0.00902 -0.00000 0.00000 0.00505 0.00505 -0.00397 D31 2.08961 -0.00001 0.00000 0.00519 0.00519 2.09479 D32 -2.10542 -0.00001 0.00000 0.00515 0.00515 -2.10027 D33 -0.00105 0.00001 0.00000 0.00064 0.00064 -0.00041 D34 -3.13714 0.00000 0.00000 -0.00016 -0.00016 -3.13730 D35 3.13249 0.00001 0.00000 0.00052 0.00052 3.13301 D36 -0.00360 -0.00001 0.00000 -0.00028 -0.00028 -0.00389 D37 0.00641 -0.00002 0.00000 -0.00149 -0.00149 0.00491 D38 -3.13276 -0.00001 0.00000 -0.00047 -0.00047 -3.13322 D39 -3.14071 -0.00001 0.00000 -0.00069 -0.00069 -3.14140 D40 0.00331 0.00000 0.00000 0.00034 0.00034 0.00365 D41 -0.00176 0.00001 0.00000 0.00144 0.00144 -0.00032 D42 -3.13434 0.00001 0.00000 0.00096 0.00096 -3.13338 D43 3.13741 0.00000 0.00000 0.00042 0.00042 3.13783 D44 0.00483 -0.00000 0.00000 -0.00006 -0.00006 0.00477 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.067275 0.001800 NO RMS Displacement 0.012841 0.001200 NO Predicted change in Energy=-3.475689D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013216 -0.081045 0.010689 2 7 0 -0.003411 -0.006647 1.380240 3 6 0 1.195243 -0.002735 2.167152 4 6 0 1.697471 -1.202448 2.687884 5 6 0 2.854415 -1.140733 3.466211 6 6 0 3.499598 0.065671 3.713278 7 6 0 2.994418 1.245309 3.180329 8 6 0 1.840759 1.205474 2.407414 9 1 0 1.432842 2.111047 1.975392 10 1 0 3.494488 2.188966 3.360921 11 1 0 4.398508 0.081908 4.318149 12 1 0 3.259110 -2.058191 3.878864 13 6 0 1.024679 -2.520197 2.406212 14 1 0 1.567121 -3.339264 2.879294 15 1 0 -0.003066 -2.540099 2.779425 16 1 0 0.981865 -2.716131 1.332224 17 8 0 1.004005 -0.153515 -0.652686 18 6 0 -1.390433 -0.078985 -0.628956 19 1 0 -1.408748 0.680967 -1.410219 20 1 0 -1.553960 -1.046349 -1.107597 21 1 0 -2.202855 0.109066 0.074973 22 1 0 -0.888913 0.028442 1.861073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.371605 0.000000 3 C 2.473224 1.433883 0.000000 4 C 3.369179 2.456191 1.400966 0.000000 5 C 4.613771 3.715454 2.394879 1.395752 0.000000 6 C 5.105933 4.209438 2.775830 2.430477 1.390221 7 C 4.566365 3.714121 2.412710 2.813554 2.407182 8 C 3.291906 2.434192 1.390750 2.428432 2.766449 9 H 3.279697 2.627101 2.135719 3.399547 3.849348 10 H 5.355463 4.580296 3.393399 3.896657 3.392296 11 H 6.167987 5.293018 3.859385 3.406308 2.145896 12 H 5.438750 4.593038 3.378521 2.142300 1.084338 13 C 3.572845 2.903020 2.534534 1.506138 2.524768 14 H 4.619778 3.977445 3.431890 2.149329 2.614410 15 H 3.703100 2.894149 2.872115 2.165530 3.255012 16 H 3.111321 2.883466 2.846955 2.154331 3.246879 17 O 1.216575 2.273597 2.830334 3.569392 4.622113 18 C 1.518512 2.442525 3.809167 4.668913 5.993033 19 H 2.132405 3.199131 4.477253 5.476339 6.728500 20 H 2.134542 3.110388 4.401276 5.000184 6.353141 21 H 2.198817 2.560208 3.992090 4.874414 6.215985 22 H 2.050062 1.008239 2.106743 2.981290 4.237446 6 7 8 9 10 6 C 0.000000 7 C 1.389528 0.000000 8 C 2.399204 1.389213 0.000000 9 H 3.387520 2.154041 1.083098 0.000000 10 H 2.152339 1.083131 2.147382 2.485185 0.000000 11 H 1.083592 2.149327 3.384581 4.289649 2.484599 12 H 2.143838 3.386905 3.850766 4.933660 4.285092 13 C 3.810559 4.319510 3.814003 4.669114 5.402559 14 H 4.002947 4.811040 4.577357 5.526387 5.874354 15 H 4.464390 4.845095 4.191349 4.933707 5.910591 16 H 4.443739 4.812366 4.156046 4.890674 5.872722 17 O 5.033654 4.539874 3.451263 3.495559 5.272453 18 C 6.541279 5.957459 4.616273 4.421510 6.702624 19 H 7.121844 6.385880 5.040706 4.645656 7.005680 20 H 7.072190 6.657758 5.380532 5.328692 7.478084 21 H 6.764401 6.160026 4.795123 4.564845 6.898054 22 H 4.763516 4.278021 3.022417 3.121035 5.111909 11 12 13 14 15 11 H 0.000000 12 H 2.463985 0.000000 13 C 4.670029 2.715665 0.000000 14 H 4.668134 2.345872 1.090376 0.000000 15 H 5.349434 3.476032 1.093593 1.764688 0.000000 16 H 5.330874 3.479096 1.092553 1.767553 1.759394 17 O 6.023892 5.408164 3.867618 4.789674 4.299926 18 C 7.616533 6.771702 4.583070 5.628886 4.427068 19 H 8.179076 7.567448 5.543840 6.589231 5.468485 20 H 8.132869 7.003875 4.600920 5.558228 4.443591 21 H 7.847501 6.999975 4.771234 5.828200 4.378494 22 H 5.830686 5.062768 3.233353 4.290725 2.868013 16 17 18 19 20 16 H 0.000000 17 O 3.241506 0.000000 18 C 4.053217 2.395715 0.000000 19 H 4.977579 2.663004 1.090061 0.000000 20 H 3.895036 2.747232 1.091619 1.759627 0.000000 21 H 4.439016 3.298846 1.091287 1.778615 1.776096 22 H 3.363357 3.152020 2.542303 3.375998 3.226525 21 22 21 H 0.000000 22 H 2.218805 0.000000 Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.132453 -0.277362 0.230741 2 7 0 -1.129573 -0.126078 -0.692647 3 6 0 0.265517 -0.200265 -0.369786 4 6 0 0.982585 0.968018 -0.080591 5 6 0 2.343103 0.843178 0.204940 6 6 0 2.972062 -0.396594 0.214429 7 6 0 2.243977 -1.546877 -0.064012 8 6 0 0.889766 -1.442966 -0.355948 9 1 0 0.300390 -2.326418 -0.568668 10 1 0 2.723589 -2.517952 -0.051399 11 1 0 4.029072 -0.462738 0.443613 12 1 0 2.916122 1.735536 0.431073 13 6 0 0.308924 2.314951 -0.060486 14 1 0 1.020968 3.098631 0.199818 15 1 0 -0.125425 2.566997 -1.031959 16 1 0 -0.502367 2.335937 0.670978 17 8 0 -1.916786 -0.485572 1.409805 18 6 0 -3.543030 -0.154997 -0.318056 19 1 0 -4.119617 -1.019259 0.011841 20 1 0 -4.008416 0.734008 0.111733 21 1 0 -3.587997 -0.086622 -1.406270 22 1 0 -1.387727 0.066495 -1.648062 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1476421 0.7532745 0.6292552 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 385 symmetry adapted cartesian basis functions of A symmetry. There are 363 symmetry adapted basis functions of A symmetry. 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 584.7446594613 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.09D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385235/Gau-303850.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999982 0.005807 0.000021 -0.001352 Ang= 0.68 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.724804413 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037074 -0.000147820 0.000031394 2 7 -0.000027859 0.000219480 -0.000067752 3 6 0.000046891 -0.000101855 0.000000999 4 6 0.000034400 -0.000018895 -0.000083577 5 6 0.000010305 0.000010952 -0.000038824 6 6 -0.000027824 0.000024700 0.000039176 7 6 0.000044767 0.000004304 -0.000006544 8 6 -0.000083391 0.000008908 0.000114303 9 1 0.000002705 0.000008204 -0.000008031 10 1 0.000000791 0.000002977 0.000002972 11 1 0.000001179 0.000001664 -0.000001021 12 1 0.000000315 0.000001453 -0.000004603 13 6 -0.000037148 -0.000017002 -0.000000140 14 1 0.000012684 0.000001253 -0.000009862 15 1 0.000013978 0.000017365 0.000005462 16 1 0.000007223 0.000013183 -0.000001950 17 8 0.000009916 -0.000084714 0.000027385 18 6 -0.000004633 -0.000081758 0.000024923 19 1 -0.000023189 0.000048224 0.000003587 20 1 0.000029983 0.000047291 -0.000024841 21 1 -0.000007461 -0.000003146 -0.000009990 22 1 0.000033443 0.000045233 0.000006933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219480 RMS 0.000048288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000179419 RMS 0.000034603 Search for a saddle point. Step number 10 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00525 -0.00041 0.00529 0.00762 0.01523 Eigenvalues --- 0.01748 0.01985 0.02035 0.02116 0.02182 Eigenvalues --- 0.02202 0.02223 0.02223 0.02231 0.02241 Eigenvalues --- 0.06832 0.07084 0.07173 0.07562 0.15593 Eigenvalues --- 0.15989 0.15991 0.15996 0.15997 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21987 0.22011 0.22483 0.24471 0.24826 Eigenvalues --- 0.24971 0.24977 0.24995 0.30510 0.31696 Eigenvalues --- 0.34290 0.34523 0.34670 0.34676 0.34732 Eigenvalues --- 0.34779 0.35470 0.35569 0.35618 0.35664 Eigenvalues --- 0.40609 0.42379 0.42617 0.46102 0.46226 Eigenvalues --- 0.46856 0.47238 0.47407 0.49957 0.97225 Eigenvectors required to have negative eigenvalues: D13 D14 D11 D12 D6 1 0.48219 0.47711 0.44849 0.44340 0.17401 D7 D5 D1 D4 D31 1 0.17151 0.17150 0.09059 -0.08784 0.07213 RFO step: Lambda0=1.084443958D-05 Lambda=-4.55862374D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06001713 RMS(Int)= 0.02413864 Iteration 2 RMS(Cart)= 0.03615906 RMS(Int)= 0.00171223 Iteration 3 RMS(Cart)= 0.00178680 RMS(Int)= 0.00015636 Iteration 4 RMS(Cart)= 0.00000288 RMS(Int)= 0.00015634 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59196 -0.00004 0.00000 0.00130 0.00130 2.59326 R2 2.29899 -0.00000 0.00000 -0.00047 -0.00047 2.29853 R3 2.86957 0.00001 0.00000 -0.00035 -0.00035 2.86922 R4 2.70965 0.00003 0.00000 0.00140 0.00140 2.71104 R5 1.90529 -0.00002 0.00000 0.00002 0.00002 1.90531 R6 2.64744 -0.00004 0.00000 -0.00079 -0.00079 2.64665 R7 2.62814 0.00002 0.00000 0.00022 0.00022 2.62836 R8 2.63759 0.00000 0.00000 0.00008 0.00008 2.63767 R9 2.84619 -0.00001 0.00000 -0.00065 -0.00065 2.84554 R10 2.62714 0.00002 0.00000 0.00026 0.00026 2.62740 R11 2.04910 -0.00000 0.00000 -0.00008 -0.00008 2.04903 R12 2.62583 -0.00002 0.00000 -0.00026 -0.00026 2.62557 R13 2.04769 0.00000 0.00000 0.00001 0.00001 2.04770 R14 2.62523 0.00002 0.00000 0.00039 0.00039 2.62562 R15 2.04682 0.00000 0.00000 0.00005 0.00005 2.04687 R16 2.04676 0.00001 0.00000 0.00027 0.00027 2.04703 R17 2.06051 0.00000 0.00000 0.00005 0.00005 2.06056 R18 2.06659 -0.00001 0.00000 0.00003 0.00003 2.06662 R19 2.06463 -0.00000 0.00000 -0.00034 -0.00034 2.06429 R20 2.05992 0.00003 0.00000 0.00350 0.00350 2.06341 R21 2.06286 -0.00004 0.00000 -0.00323 -0.00323 2.05963 R22 2.06223 -0.00000 0.00000 -0.00040 -0.00040 2.06183 A1 2.14328 -0.00005 0.00000 -0.00059 -0.00145 2.14183 A2 2.01198 0.00005 0.00000 0.00311 0.00225 2.01423 A3 2.12790 0.00001 0.00000 -0.00192 -0.00278 2.12511 A4 2.15808 -0.00001 0.00000 -0.00016 -0.00046 2.15762 A5 2.06213 0.00003 0.00000 0.00049 0.00019 2.06232 A6 2.06277 -0.00002 0.00000 0.00053 0.00023 2.06301 A7 2.09593 -0.00001 0.00000 -0.00092 -0.00092 2.09501 A8 2.07737 0.00000 0.00000 0.00054 0.00054 2.07791 A9 2.10987 0.00001 0.00000 0.00035 0.00035 2.11023 A10 2.05619 -0.00001 0.00000 -0.00072 -0.00072 2.05547 A11 2.11716 -0.00003 0.00000 0.00001 0.00001 2.11717 A12 2.10976 0.00004 0.00000 0.00072 0.00072 2.11047 A13 2.12017 0.00002 0.00000 0.00069 0.00069 2.12087 A14 2.07621 -0.00001 0.00000 -0.00050 -0.00050 2.07570 A15 2.08678 -0.00001 0.00000 -0.00018 -0.00018 2.08660 A16 2.09418 -0.00000 0.00000 -0.00001 -0.00001 2.09416 A17 2.09116 0.00000 0.00000 0.00013 0.00013 2.09130 A18 2.09784 -0.00000 0.00000 -0.00013 -0.00013 2.09771 A19 2.08400 -0.00002 0.00000 -0.00069 -0.00069 2.08331 A20 2.10346 0.00001 0.00000 0.00030 0.00030 2.10376 A21 2.09573 0.00001 0.00000 0.00038 0.00038 2.09611 A22 2.10189 0.00001 0.00000 0.00039 0.00039 2.10228 A23 2.07446 -0.00000 0.00000 0.00037 0.00037 2.07483 A24 2.10681 -0.00001 0.00000 -0.00075 -0.00075 2.10605 A25 1.93249 0.00000 0.00000 -0.00005 -0.00005 1.93243 A26 1.95185 -0.00002 0.00000 -0.00193 -0.00194 1.94992 A27 1.93719 -0.00002 0.00000 -0.00006 -0.00006 1.93713 A28 1.88156 0.00002 0.00000 0.00103 0.00103 1.88259 A29 1.88734 0.00001 0.00000 0.00029 0.00029 1.88763 A30 1.87065 0.00002 0.00000 0.00085 0.00085 1.87150 A31 1.89451 0.00000 0.00000 0.00101 0.00101 1.89551 A32 1.89585 -0.00001 0.00000 -0.00501 -0.00501 1.89084 A33 1.98637 0.00002 0.00000 0.00561 0.00561 1.99198 A34 1.87657 -0.00001 0.00000 -0.00330 -0.00331 1.87327 A35 1.90675 -0.00003 0.00000 -0.00714 -0.00714 1.89961 A36 1.90077 0.00001 0.00000 0.00832 0.00832 1.90908 D1 0.00309 -0.00000 0.00000 0.00208 0.00207 0.00516 D2 -3.11608 0.00007 0.00000 -0.04438 -0.04438 3.12272 D3 3.13587 -0.00001 0.00000 0.07804 0.07804 -3.06927 D4 0.01670 0.00006 0.00000 0.03158 0.03159 0.04828 D5 2.25541 -0.00003 0.00000 -0.33032 -0.33030 1.92511 D6 -1.99230 -0.00004 0.00000 -0.33641 -0.33639 -2.32869 D7 0.12821 -0.00001 0.00000 -0.32565 -0.32563 -0.19742 D8 -0.89491 -0.00004 0.00000 -0.25509 -0.25512 -1.15003 D9 1.14057 -0.00004 0.00000 -0.26119 -0.26121 0.87936 D10 -3.02211 -0.00002 0.00000 -0.25043 -0.25045 3.01063 D11 -1.63953 0.00017 0.00000 0.06003 0.06003 -1.57950 D12 1.50769 0.00018 0.00000 0.06408 0.06408 1.57177 D13 1.47964 0.00010 0.00000 0.10650 0.10650 1.58614 D14 -1.65633 0.00011 0.00000 0.11055 0.11055 -1.54577 D15 -3.12279 0.00000 0.00000 0.00190 0.00190 -3.12090 D16 0.03166 0.00001 0.00000 0.00180 0.00180 0.03346 D17 0.01306 -0.00000 0.00000 -0.00223 -0.00223 0.01083 D18 -3.11567 0.00000 0.00000 -0.00232 -0.00232 -3.11799 D19 3.12704 -0.00001 0.00000 -0.00470 -0.00470 3.12234 D20 -0.02293 -0.00001 0.00000 -0.00402 -0.00402 -0.02695 D21 -0.00888 -0.00000 0.00000 -0.00061 -0.00061 -0.00949 D22 3.12434 -0.00000 0.00000 0.00007 0.00007 3.12441 D23 -0.00847 0.00001 0.00000 0.00399 0.00399 -0.00449 D24 3.14125 0.00000 0.00000 0.00202 0.00202 -3.13991 D25 3.12032 0.00001 0.00000 0.00407 0.00407 3.12439 D26 -0.01314 -0.00000 0.00000 0.00211 0.00211 -0.01104 D27 3.12437 -0.00001 0.00000 -0.00566 -0.00566 3.11871 D28 -1.06005 -0.00000 0.00000 -0.00569 -0.00569 -1.06575 D29 1.02807 -0.00001 0.00000 -0.00595 -0.00595 1.02212 D30 -0.00397 -0.00001 0.00000 -0.00574 -0.00574 -0.00972 D31 2.09479 -0.00000 0.00000 -0.00578 -0.00578 2.08901 D32 -2.10027 -0.00000 0.00000 -0.00604 -0.00604 -2.10631 D33 -0.00041 -0.00002 0.00000 -0.00290 -0.00290 -0.00331 D34 -3.13730 -0.00001 0.00000 -0.00170 -0.00170 -3.13900 D35 3.13301 -0.00001 0.00000 -0.00092 -0.00092 3.13209 D36 -0.00389 0.00000 0.00000 0.00028 0.00028 -0.00361 D37 0.00491 0.00001 0.00000 -0.00005 -0.00005 0.00486 D38 -3.13322 0.00001 0.00000 0.00081 0.00081 -3.13241 D39 -3.14140 0.00000 0.00000 -0.00125 -0.00125 3.14054 D40 0.00365 -0.00001 0.00000 -0.00039 -0.00039 0.00327 D41 -0.00032 -0.00000 0.00000 0.00177 0.00177 0.00145 D42 -3.13338 -0.00000 0.00000 0.00107 0.00107 -3.13231 D43 3.13783 0.00000 0.00000 0.00091 0.00091 3.13874 D44 0.00477 0.00000 0.00000 0.00021 0.00021 0.00498 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.424785 0.001800 NO RMS Displacement 0.089218 0.001200 NO Predicted change in Energy=-2.173769D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023676 -0.178228 0.017445 2 7 0 -0.006560 -0.022136 1.380724 3 6 0 1.195449 -0.009003 2.163759 4 6 0 1.699928 -1.203222 2.693736 5 6 0 2.858217 -1.132398 3.469356 6 6 0 3.499731 0.077657 3.708791 7 6 0 2.991395 1.252093 3.167772 8 6 0 1.838132 1.202711 2.394449 9 1 0 1.428325 2.104178 1.955333 10 1 0 3.488747 2.198490 3.341566 11 1 0 4.398870 0.100584 4.313112 12 1 0 3.266002 -2.045865 3.887676 13 6 0 1.028380 -2.523859 2.424743 14 1 0 1.575922 -3.338792 2.899143 15 1 0 0.003456 -2.541791 2.805785 16 1 0 0.978496 -2.726222 1.352437 17 8 0 0.988971 -0.324393 -0.640304 18 6 0 -1.390510 -0.065654 -0.634016 19 1 0 -1.423970 0.857500 -1.216201 20 1 0 -1.506798 -0.894304 -1.332383 21 1 0 -2.222562 -0.067448 0.071769 22 1 0 -0.886024 0.110614 1.855573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.372293 0.000000 3 C 2.474180 1.434623 0.000000 4 C 3.344243 2.455823 1.400548 0.000000 5 C 4.596895 3.715107 2.394034 1.395792 0.000000 6 C 5.109394 4.209980 2.775671 2.431106 1.390360 7 C 4.589230 3.715499 2.413261 2.814457 2.407174 8 C 3.320161 2.435318 1.390866 2.428412 2.765634 9 H 3.327626 2.628741 2.136166 3.399692 3.848673 10 H 5.388477 4.581839 3.394034 3.897589 3.392449 11 H 6.171662 5.293560 3.859227 3.406842 2.146108 12 H 5.411907 4.592380 3.377557 2.141991 1.084298 13 C 3.521916 2.901671 2.533876 1.505794 2.525012 14 H 4.566406 3.976186 3.431187 2.149006 2.614881 15 H 3.655408 2.894748 2.871944 2.163871 3.252134 16 H 3.046117 2.878058 2.844045 2.153852 3.248842 17 O 1.216327 2.273102 2.829288 3.520458 4.586530 18 C 1.518325 2.444665 3.810241 4.681753 6.002274 19 H 2.134347 3.086557 4.363063 5.412294 6.652163 20 H 2.129425 3.220612 4.506541 5.156371 6.493593 21 H 2.202345 2.574117 4.007822 4.852899 6.204195 22 H 2.050802 1.008247 2.107562 3.019244 4.262478 6 7 8 9 10 6 C 0.000000 7 C 1.389391 0.000000 8 C 2.398781 1.389418 0.000000 9 H 3.387052 2.153891 1.083239 0.000000 10 H 2.152419 1.083157 2.147821 2.485131 0.000000 11 H 1.083596 2.149131 3.384277 4.289248 2.484640 12 H 2.143823 3.386769 3.849907 4.932937 4.285137 13 C 3.811068 4.320108 3.813651 4.668942 5.403198 14 H 4.003585 4.811648 4.576977 5.526164 5.875043 15 H 4.461039 4.842765 4.190051 4.933411 5.908009 16 H 4.446433 4.813959 4.154669 4.888619 5.874588 17 O 5.037875 4.582188 3.501834 3.581664 5.335644 18 C 6.541786 5.949045 4.604832 4.399855 6.688703 19 H 7.007606 6.234611 4.878245 4.443920 6.834200 20 H 7.171017 6.715070 5.429116 5.330565 7.507772 21 H 6.781860 6.205785 4.847409 4.646800 6.960251 22 H 4.761339 4.249614 2.983972 3.056217 5.070111 11 12 13 14 15 11 H 0.000000 12 H 2.464068 0.000000 13 C 4.670529 2.715806 0.000000 14 H 4.668795 2.346322 1.090401 0.000000 15 H 5.345451 3.472842 1.093610 1.765382 0.000000 16 H 5.334359 3.481811 1.092374 1.767614 1.759812 17 O 6.028627 5.352657 3.772760 4.686021 4.214691 18 C 7.616996 6.786018 4.609752 5.656533 4.461685 19 H 8.065463 7.514980 5.541127 6.598809 5.456107 20 H 8.230330 7.166222 4.816490 5.777932 4.703139 21 H 7.865150 6.971342 4.705217 5.755364 4.307247 22 H 5.828354 5.100899 3.305956 4.364472 2.954544 16 17 18 19 20 16 H 0.000000 17 O 3.120882 0.000000 18 C 4.078824 2.393516 0.000000 19 H 5.021236 2.747875 1.091912 0.000000 20 H 4.091561 2.651912 1.089909 1.757605 0.000000 21 H 4.353845 3.299548 1.091076 1.775428 1.779790 22 H 3.431795 3.151863 2.546297 3.206715 3.399748 21 22 21 H 0.000000 22 H 2.236067 0.000000 Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.132147 -0.221129 0.240868 2 7 0 -1.128209 -0.158687 -0.692618 3 6 0 0.266951 -0.219517 -0.364027 4 6 0 0.977953 0.958806 -0.104093 5 6 0 2.338659 0.846734 0.186002 6 6 0 2.974453 -0.389176 0.223334 7 6 0 2.252444 -1.549383 -0.027723 8 6 0 0.897231 -1.458609 -0.320366 9 1 0 0.312235 -2.350135 -0.511078 10 1 0 2.736915 -2.517518 0.007371 11 1 0 4.031791 -0.444513 0.453889 12 1 0 2.906963 1.746955 0.391759 13 6 0 0.298145 2.302325 -0.119354 14 1 0 1.004958 3.095154 0.127244 15 1 0 -0.130424 2.527973 -1.099861 16 1 0 -0.517934 2.336178 0.606008 17 8 0 -1.915684 -0.328858 1.432921 18 6 0 -3.542989 -0.238395 -0.319965 19 1 0 -3.972644 -1.228029 -0.151762 20 1 0 -4.144119 0.476309 0.241946 21 1 0 -3.602944 -0.004467 -1.383981 22 1 0 -1.386065 -0.086168 -1.664633 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1572561 0.7519594 0.6305556 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 385 symmetry adapted cartesian basis functions of A symmetry. There are 363 symmetry adapted basis functions of A symmetry. 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 584.9359332440 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.09D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385235/Gau-303850.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999844 0.017554 0.000107 -0.001691 Ang= 2.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.724699283 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000547364 0.008254527 0.000178240 2 7 -0.000293811 -0.001358679 -0.000622077 3 6 -0.000487225 -0.000287114 0.000058610 4 6 0.000482733 -0.000117077 -0.000180260 5 6 0.000052216 -0.000045832 -0.000019696 6 6 0.000023368 -0.000083341 -0.000078072 7 6 -0.000137713 -0.000009482 0.000054661 8 6 -0.000256326 0.000089516 0.000125981 9 1 0.000019542 0.000010729 -0.000045625 10 1 -0.000024567 -0.000007356 -0.000009947 11 1 -0.000002444 -0.000020055 0.000003506 12 1 0.000011325 -0.000002350 0.000043848 13 6 -0.000047852 -0.000110139 0.000069077 14 1 -0.000000818 0.000008158 0.000018958 15 1 0.000036077 0.000036835 -0.000065828 16 1 0.000053253 0.000001484 0.000006975 17 8 0.000273373 -0.003396938 0.000110742 18 6 -0.000206351 -0.002634524 -0.000461417 19 1 0.000529232 0.000041552 0.000504503 20 1 -0.000680066 -0.000131738 -0.000080699 21 1 0.000078797 -0.000155291 0.000314346 22 1 0.000029894 -0.000082886 0.000074174 ------------------------------------------------------------------- Cartesian Forces: Max 0.008254527 RMS 0.001177720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001549609 RMS 0.000461598 Search for a saddle point. Step number 11 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00568 0.00002 0.00528 0.00762 0.01523 Eigenvalues --- 0.01871 0.02007 0.02078 0.02117 0.02182 Eigenvalues --- 0.02202 0.02223 0.02223 0.02231 0.02244 Eigenvalues --- 0.06833 0.07084 0.07173 0.07565 0.15499 Eigenvalues --- 0.15991 0.15995 0.15996 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16010 Eigenvalues --- 0.21987 0.22011 0.22483 0.24471 0.24826 Eigenvalues --- 0.24953 0.24981 0.24993 0.30510 0.31696 Eigenvalues --- 0.34290 0.34523 0.34670 0.34677 0.34732 Eigenvalues --- 0.34779 0.35470 0.35569 0.35618 0.35664 Eigenvalues --- 0.40610 0.42379 0.42617 0.46102 0.46226 Eigenvalues --- 0.46856 0.47238 0.47407 0.49961 0.97226 Eigenvectors required to have negative eigenvalues: D13 D14 D11 D12 D8 1 -0.50566 -0.50140 -0.45404 -0.44978 0.11739 D9 D10 D1 D4 D31 1 0.11662 0.11333 -0.10180 0.08109 -0.06509 RFO step: Lambda0=4.146105279D-04 Lambda=-6.85855308D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06456711 RMS(Int)= 0.00294472 Iteration 2 RMS(Cart)= 0.00365708 RMS(Int)= 0.00015026 Iteration 3 RMS(Cart)= 0.00001628 RMS(Int)= 0.00015005 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59326 -0.00079 0.00000 -0.00025 -0.00025 2.59300 R2 2.29853 0.00058 0.00000 0.00015 0.00015 2.29868 R3 2.86922 -0.00008 0.00000 -0.00036 -0.00036 2.86886 R4 2.71104 -0.00025 0.00000 -0.00239 -0.00239 2.70866 R5 1.90531 -0.00000 0.00000 0.00003 0.00003 1.90534 R6 2.64665 0.00036 0.00000 0.00091 0.00091 2.64756 R7 2.62836 -0.00010 0.00000 -0.00021 -0.00021 2.62814 R8 2.63767 -0.00002 0.00000 0.00007 0.00007 2.63773 R9 2.84554 0.00003 0.00000 0.00079 0.00079 2.84632 R10 2.62740 -0.00008 0.00000 -0.00045 -0.00045 2.62695 R11 2.04903 0.00002 0.00000 0.00010 0.00010 2.04913 R12 2.62557 0.00007 0.00000 0.00047 0.00047 2.62604 R13 2.04770 -0.00000 0.00000 -0.00003 -0.00003 2.04767 R14 2.62562 -0.00005 0.00000 -0.00063 -0.00063 2.62499 R15 2.04687 -0.00002 0.00000 -0.00007 -0.00007 2.04680 R16 2.04703 0.00002 0.00000 -0.00035 -0.00035 2.04668 R17 2.06056 0.00000 0.00000 -0.00005 -0.00005 2.06050 R18 2.06662 -0.00006 0.00000 0.00042 0.00042 2.06704 R19 2.06429 -0.00001 0.00000 0.00008 0.00008 2.06437 R20 2.06341 -0.00025 0.00000 -0.00032 -0.00032 2.06309 R21 2.05963 0.00022 0.00000 0.00026 0.00026 2.05989 R22 2.06183 0.00014 0.00000 0.00045 0.00045 2.06229 A1 2.14183 0.00014 0.00000 0.00343 0.00261 2.14444 A2 2.01423 -0.00056 0.00000 -0.00159 -0.00241 2.01181 A3 2.12511 0.00056 0.00000 0.00262 0.00180 2.12691 A4 2.15762 0.00005 0.00000 0.00186 0.00156 2.15918 A5 2.06232 0.00006 0.00000 -0.00111 -0.00141 2.06091 A6 2.06301 -0.00010 0.00000 0.00018 -0.00012 2.06288 A7 2.09501 0.00048 0.00000 0.00015 0.00015 2.09515 A8 2.07791 -0.00044 0.00000 0.00023 0.00022 2.07813 A9 2.11023 -0.00004 0.00000 -0.00034 -0.00034 2.10988 A10 2.05547 0.00003 0.00000 0.00082 0.00082 2.05629 A11 2.11717 0.00008 0.00000 0.00016 0.00016 2.11733 A12 2.11047 -0.00010 0.00000 -0.00096 -0.00096 2.10952 A13 2.12087 -0.00006 0.00000 -0.00077 -0.00078 2.12009 A14 2.07570 0.00006 0.00000 0.00050 0.00050 2.07620 A15 2.08660 0.00000 0.00000 0.00026 0.00026 2.08686 A16 2.09416 0.00003 0.00000 -0.00013 -0.00013 2.09403 A17 2.09130 -0.00004 0.00000 -0.00006 -0.00006 2.09124 A18 2.09771 0.00000 0.00000 0.00020 0.00020 2.09791 A19 2.08331 0.00008 0.00000 0.00104 0.00103 2.08434 A20 2.10376 -0.00002 0.00000 -0.00040 -0.00040 2.10336 A21 2.09611 -0.00006 0.00000 -0.00063 -0.00063 2.09548 A22 2.10228 -0.00004 0.00000 -0.00062 -0.00062 2.10167 A23 2.07483 0.00002 0.00000 0.00000 0.00000 2.07483 A24 2.10605 0.00002 0.00000 0.00061 0.00061 2.10666 A25 1.93243 -0.00000 0.00000 -0.00010 -0.00010 1.93233 A26 1.94992 -0.00001 0.00000 0.00174 0.00174 1.95165 A27 1.93713 -0.00004 0.00000 0.00162 0.00162 1.93875 A28 1.88259 0.00003 0.00000 -0.00216 -0.00216 1.88042 A29 1.88763 0.00001 0.00000 0.00007 0.00007 1.88769 A30 1.87150 0.00002 0.00000 -0.00134 -0.00134 1.87015 A31 1.89551 -0.00097 0.00000 -0.00325 -0.00326 1.89225 A32 1.89084 0.00116 0.00000 0.00417 0.00417 1.89501 A33 1.99198 -0.00054 0.00000 -0.00302 -0.00303 1.98895 A34 1.87327 0.00023 0.00000 0.00280 0.00280 1.87606 A35 1.89961 0.00045 0.00000 -0.00029 -0.00030 1.89931 A36 1.90908 -0.00030 0.00000 -0.00005 -0.00005 1.90903 D1 0.00516 0.00122 0.00000 0.01697 0.01699 0.02215 D2 3.12272 0.00155 0.00000 0.06362 0.06362 -3.09685 D3 -3.06927 -0.00127 0.00000 -0.05723 -0.05724 -3.12651 D4 0.04828 -0.00094 0.00000 -0.01058 -0.01060 0.03768 D5 1.92511 0.00090 0.00000 0.03595 0.03595 1.96105 D6 -2.32869 0.00128 0.00000 0.03976 0.03975 -2.28893 D7 -0.19742 0.00139 0.00000 0.04074 0.04072 -0.15670 D8 -1.15003 -0.00154 0.00000 -0.03751 -0.03750 -1.18753 D9 0.87936 -0.00116 0.00000 -0.03370 -0.03369 0.84567 D10 3.01063 -0.00105 0.00000 -0.03273 -0.03272 2.97791 D11 -1.57950 0.00058 0.00000 -0.11619 -0.11618 -1.69568 D12 1.57177 0.00055 0.00000 -0.12051 -0.12050 1.45127 D13 1.58614 0.00025 0.00000 -0.16284 -0.16285 1.42329 D14 -1.54577 0.00022 0.00000 -0.16716 -0.16716 -1.71294 D15 -3.12090 -0.00000 0.00000 -0.00204 -0.00203 -3.12293 D16 0.03346 -0.00000 0.00000 -0.00429 -0.00429 0.02917 D17 0.01083 0.00003 0.00000 0.00237 0.00237 0.01320 D18 -3.11799 0.00003 0.00000 0.00011 0.00011 -3.11788 D19 3.12234 -0.00001 0.00000 0.00561 0.00561 3.12795 D20 -0.02695 -0.00000 0.00000 0.00500 0.00500 -0.02195 D21 -0.00949 -0.00004 0.00000 0.00125 0.00125 -0.00824 D22 3.12441 -0.00004 0.00000 0.00064 0.00064 3.12505 D23 -0.00449 -0.00001 0.00000 -0.00514 -0.00514 -0.00962 D24 -3.13991 -0.00002 0.00000 -0.00197 -0.00197 3.14130 D25 3.12439 -0.00001 0.00000 -0.00288 -0.00288 3.12151 D26 -0.01104 -0.00002 0.00000 0.00028 0.00028 -0.01075 D27 3.11871 0.00003 0.00000 -0.02175 -0.02175 3.09696 D28 -1.06575 0.00005 0.00000 -0.02340 -0.02340 -1.08914 D29 1.02212 0.00004 0.00000 -0.02284 -0.02284 0.99928 D30 -0.00972 0.00002 0.00000 -0.02409 -0.02409 -0.03380 D31 2.08901 0.00005 0.00000 -0.02574 -0.02574 2.06328 D32 -2.10631 0.00004 0.00000 -0.02518 -0.02517 -2.13148 D33 -0.00331 0.00001 0.00000 0.00429 0.00429 0.00098 D34 -3.13900 -0.00000 0.00000 0.00241 0.00241 -3.13659 D35 3.13209 0.00002 0.00000 0.00110 0.00110 3.13319 D36 -0.00361 0.00000 0.00000 -0.00077 -0.00077 -0.00439 D37 0.00486 -0.00003 0.00000 -0.00052 -0.00052 0.00434 D38 -3.13241 0.00000 0.00000 -0.00160 -0.00160 -3.13401 D39 3.14054 -0.00001 0.00000 0.00136 0.00136 -3.14129 D40 0.00327 0.00002 0.00000 0.00029 0.00029 0.00355 D41 0.00145 0.00004 0.00000 -0.00219 -0.00219 -0.00074 D42 -3.13231 0.00004 0.00000 -0.00156 -0.00156 -3.13388 D43 3.13874 0.00002 0.00000 -0.00112 -0.00112 3.13762 D44 0.00498 0.00001 0.00000 -0.00049 -0.00049 0.00449 Item Value Threshold Converged? Maximum Force 0.001550 0.000450 NO RMS Force 0.000462 0.000300 NO Maximum Displacement 0.369281 0.001800 NO RMS Displacement 0.064781 0.001200 NO Predicted change in Energy=-1.330352D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009036 -0.076652 -0.001002 2 7 0 0.000336 -0.032609 1.370418 3 6 0 1.198025 -0.017020 2.157702 4 6 0 1.691373 -1.207346 2.707806 5 6 0 2.848274 -1.135131 3.485433 6 6 0 3.502599 0.071988 3.702598 7 6 0 3.005856 1.241953 3.140882 8 6 0 1.852053 1.192028 2.368998 9 1 0 1.450804 2.090015 1.915539 10 1 0 3.512665 2.186093 3.298671 11 1 0 4.401549 0.096469 4.307112 12 1 0 3.246096 -2.045243 3.920463 13 6 0 1.007824 -2.526480 2.460187 14 1 0 1.559793 -3.341056 2.929982 15 1 0 -0.009812 -2.538678 2.861107 16 1 0 0.935267 -2.736799 1.390665 17 8 0 1.007660 -0.128978 -0.666763 18 6 0 -1.385935 -0.065306 -0.640337 19 1 0 -1.510826 0.879075 -1.173671 20 1 0 -1.433016 -0.866704 -1.377731 21 1 0 -2.205753 -0.179065 0.070947 22 1 0 -0.885878 -0.030045 1.851260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.372159 0.000000 3 C 2.473976 1.433359 0.000000 4 C 3.392271 2.455244 1.401030 0.000000 5 C 4.630316 3.714780 2.395070 1.395828 0.000000 6 C 5.105910 4.209020 2.775912 2.430400 1.390121 7 C 4.549695 3.713785 2.412449 2.813269 2.407088 8 C 3.269572 2.434287 1.390754 2.428499 2.766686 9 H 3.240171 2.628031 2.135916 3.399728 3.849553 10 H 5.330125 4.580093 3.393092 3.896364 3.392171 11 H 6.167907 5.292590 3.859457 3.406283 2.145847 12 H 5.463434 4.592209 3.378699 2.142374 1.084351 13 C 3.618440 2.902072 2.534771 1.506210 2.524725 14 H 4.659208 3.976175 3.431692 2.149278 2.614348 15 H 3.775347 2.915929 2.883125 2.165636 3.244747 16 H 3.147194 2.861319 2.838061 2.155409 3.257758 17 O 1.216407 2.274663 2.833086 3.608055 4.651981 18 C 1.518133 2.442530 3.808963 4.688725 6.007913 19 H 2.131652 3.096315 4.386218 5.447302 6.690742 20 H 2.132437 3.209756 4.488165 5.154557 6.484740 21 H 2.200280 2.564547 3.995811 4.816428 6.173812 22 H 2.049853 1.008261 2.106353 2.960056 4.223224 6 7 8 9 10 6 C 0.000000 7 C 1.389639 0.000000 8 C 2.399433 1.389085 0.000000 9 H 3.387606 2.153802 1.083054 0.000000 10 H 2.152371 1.083122 2.147112 2.484664 0.000000 11 H 1.083582 2.149462 3.384740 4.289609 2.484673 12 H 2.143811 3.386904 3.851016 4.933878 4.285078 13 C 3.810449 4.319325 3.814229 4.669572 5.402373 14 H 4.002537 4.810359 4.577005 5.526075 5.873587 15 H 4.456536 4.844141 4.198439 4.944927 5.909549 16 H 4.452585 4.814672 4.151303 4.882562 5.875231 17 O 5.035516 4.513358 3.416709 3.433451 5.230609 18 C 6.540466 5.940906 4.595819 4.384632 6.676890 19 H 7.040157 6.256794 4.894630 4.447566 6.851686 20 H 7.145011 6.675918 5.391478 5.282446 7.459763 21 H 6.770317 6.213265 4.860733 4.682057 6.979433 22 H 4.764093 4.292632 3.042660 3.155767 5.133560 11 12 13 14 15 11 H 0.000000 12 H 2.464041 0.000000 13 C 4.669943 2.715484 0.000000 14 H 4.667831 2.346018 1.090372 0.000000 15 H 5.338074 3.459284 1.093832 1.764146 0.000000 16 H 5.343050 3.495434 1.092417 1.767669 1.759155 17 O 6.025674 5.452091 3.940283 4.853747 4.391784 18 C 7.615668 6.795348 4.626090 5.670540 4.502377 19 H 8.099854 7.558448 5.580889 6.639139 5.496682 20 H 8.202884 7.166163 4.841711 5.799630 4.773757 21 H 7.853500 6.929938 4.641756 5.687846 4.263206 22 H 5.831303 5.041411 3.192035 4.255319 2.842627 16 17 18 19 20 16 H 0.000000 17 O 3.322496 0.000000 18 C 4.080419 2.394587 0.000000 19 H 5.062977 2.759692 1.091741 0.000000 20 H 4.095123 2.647001 1.090049 1.759386 0.000000 21 H 4.260242 3.297385 1.091315 1.775291 1.780067 22 H 3.294728 3.152096 2.541526 3.219824 3.380199 21 22 21 H 0.000000 22 H 2.221214 0.000000 Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.138686 -0.273136 0.226444 2 7 0 -1.132768 -0.069308 -0.684271 3 6 0 0.260984 -0.177888 -0.367752 4 6 0 1.003441 0.971375 -0.066362 5 6 0 2.362052 0.814522 0.212764 6 6 0 2.964512 -0.438246 0.205688 7 6 0 2.211332 -1.569322 -0.084972 8 6 0 0.858957 -1.433519 -0.371677 9 1 0 0.250914 -2.301758 -0.594051 10 1 0 2.670347 -2.550371 -0.086025 11 1 0 4.020496 -0.529597 0.430859 12 1 0 2.954354 1.691786 0.448145 13 6 0 0.359126 2.332325 -0.029725 14 1 0 1.081998 3.093451 0.265324 15 1 0 -0.045278 2.617126 -1.005334 16 1 0 -0.469471 2.355783 0.681789 17 8 0 -1.927767 -0.543492 1.393520 18 6 0 -3.547368 -0.128432 -0.320733 19 1 0 -4.024583 -1.110278 -0.308835 20 1 0 -4.114580 0.519633 0.347466 21 1 0 -3.589801 0.271401 -1.335278 22 1 0 -1.388991 0.189832 -1.624371 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1344629 0.7536493 0.6270677 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 385 symmetry adapted cartesian basis functions of A symmetry. There are 363 symmetry adapted basis functions of A symmetry. 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 584.4287123723 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.11D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385235/Gau-303850.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999484 -0.031469 0.000049 0.006437 Ang= -3.68 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.724790500 A.U. after 11 cycles NFock= 11 Conv=0.93D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000155360 -0.002604277 0.000401180 2 7 -0.000070021 0.000631489 -0.000330090 3 6 0.000051730 -0.000023584 -0.000049065 4 6 -0.000061380 0.000058400 0.000062641 5 6 0.000024536 -0.000008203 -0.000063885 6 6 -0.000090912 0.000060537 0.000102303 7 6 0.000112750 -0.000000920 -0.000105202 8 6 0.000091877 0.000008569 0.000079553 9 1 -0.000014132 -0.000014349 0.000003312 10 1 0.000012451 0.000005222 0.000009443 11 1 0.000004584 0.000002928 -0.000003990 12 1 0.000001622 0.000004218 -0.000010679 13 6 -0.000068764 -0.000026641 -0.000018331 14 1 -0.000002704 0.000004217 0.000010172 15 1 0.000000282 -0.000014255 0.000010471 16 1 0.000018925 0.000049599 -0.000004585 17 8 0.000226314 0.001027195 0.000107042 18 6 0.000015512 0.000806393 -0.000404113 19 1 -0.000317508 0.000019976 -0.000085755 20 1 0.000037644 0.000013567 0.000182262 21 1 0.000112910 0.000091272 0.000097028 22 1 0.000069644 -0.000091353 0.000010288 ------------------------------------------------------------------- Cartesian Forces: Max 0.002604277 RMS 0.000383193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000534426 RMS 0.000149437 Search for a saddle point. Step number 12 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00737 0.00015 0.00457 0.00759 0.01523 Eigenvalues --- 0.01938 0.02021 0.02116 0.02181 0.02202 Eigenvalues --- 0.02222 0.02223 0.02230 0.02235 0.02832 Eigenvalues --- 0.06839 0.07084 0.07173 0.07564 0.15594 Eigenvalues --- 0.15991 0.15995 0.15997 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16073 Eigenvalues --- 0.21992 0.22015 0.22484 0.24472 0.24833 Eigenvalues --- 0.24976 0.24981 0.24996 0.30513 0.31696 Eigenvalues --- 0.34290 0.34523 0.34670 0.34679 0.34733 Eigenvalues --- 0.34779 0.35470 0.35569 0.35618 0.35664 Eigenvalues --- 0.40617 0.42380 0.42617 0.46102 0.46226 Eigenvalues --- 0.46857 0.47238 0.47408 0.49969 0.97227 Eigenvectors required to have negative eigenvalues: D11 D13 D12 D14 D7 1 -0.48835 -0.48324 -0.48317 -0.47807 -0.10188 D5 D6 D2 D1 D31 1 -0.10175 -0.09829 -0.06946 -0.06433 -0.06048 RFO step: Lambda0=1.957628938D-05 Lambda=-7.65712075D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05283292 RMS(Int)= 0.00355150 Iteration 2 RMS(Cart)= 0.00369326 RMS(Int)= 0.00004908 Iteration 3 RMS(Cart)= 0.00001349 RMS(Int)= 0.00004794 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59300 -0.00028 0.00000 0.00023 0.00023 2.59324 R2 2.29868 0.00009 0.00000 -0.00004 -0.00004 2.29864 R3 2.86886 0.00023 0.00000 0.00101 0.00101 2.86986 R4 2.70866 0.00008 0.00000 -0.00015 -0.00015 2.70850 R5 1.90534 -0.00006 0.00000 -0.00017 -0.00017 1.90516 R6 2.64756 -0.00011 0.00000 -0.00017 -0.00017 2.64740 R7 2.62814 0.00009 0.00000 0.00029 0.00029 2.62843 R8 2.63773 0.00000 0.00000 -0.00012 -0.00012 2.63761 R9 2.84632 0.00001 0.00000 0.00001 0.00001 2.84634 R10 2.62695 0.00003 0.00000 0.00014 0.00014 2.62709 R11 2.04913 -0.00001 0.00000 -0.00002 -0.00002 2.04910 R12 2.62604 -0.00003 0.00000 -0.00012 -0.00012 2.62592 R13 2.04767 0.00000 0.00000 -0.00000 -0.00000 2.04767 R14 2.62499 0.00002 0.00000 0.00006 0.00006 2.62505 R15 2.04680 0.00001 0.00000 0.00004 0.00004 2.04685 R16 2.04668 -0.00001 0.00000 -0.00008 -0.00008 2.04660 R17 2.06050 -0.00000 0.00000 -0.00003 -0.00003 2.06047 R18 2.06704 0.00000 0.00000 0.00007 0.00007 2.06711 R19 2.06437 -0.00001 0.00000 0.00018 0.00018 2.06455 R20 2.06309 0.00010 0.00000 -0.00154 -0.00154 2.06156 R21 2.05989 -0.00014 0.00000 0.00129 0.00129 2.06119 R22 2.06229 -0.00003 0.00000 -0.00013 -0.00013 2.06216 A1 2.14444 -0.00026 0.00000 -0.00135 -0.00136 2.14308 A2 2.01181 -0.00001 0.00000 0.00002 0.00001 2.01182 A3 2.12691 0.00027 0.00000 0.00138 0.00137 2.12828 A4 2.15918 -0.00003 0.00000 0.00070 0.00043 2.15961 A5 2.06091 0.00006 0.00000 -0.00004 -0.00032 2.06058 A6 2.06288 -0.00002 0.00000 -0.00150 -0.00178 2.06110 A7 2.09515 -0.00015 0.00000 0.00063 0.00063 2.09579 A8 2.07813 0.00017 0.00000 -0.00053 -0.00053 2.07760 A9 2.10988 -0.00002 0.00000 -0.00010 -0.00010 2.10978 A10 2.05629 0.00001 0.00000 -0.00003 -0.00003 2.05627 A11 2.11733 -0.00009 0.00000 -0.00036 -0.00036 2.11697 A12 2.10952 0.00008 0.00000 0.00038 0.00038 2.10990 A13 2.12009 0.00001 0.00000 0.00020 0.00020 2.12029 A14 2.07620 -0.00001 0.00000 -0.00015 -0.00015 2.07604 A15 2.08686 -0.00001 0.00000 -0.00003 -0.00003 2.08683 A16 2.09403 0.00001 0.00000 -0.00011 -0.00012 2.09391 A17 2.09124 -0.00000 0.00000 0.00004 0.00003 2.09128 A18 2.09791 -0.00001 0.00000 0.00007 0.00007 2.09798 A19 2.08434 -0.00004 0.00000 -0.00005 -0.00005 2.08429 A20 2.10336 0.00001 0.00000 -0.00000 -0.00000 2.10336 A21 2.09548 0.00003 0.00000 0.00006 0.00006 2.09554 A22 2.10167 0.00003 0.00000 0.00009 0.00009 2.10176 A23 2.07483 -0.00003 0.00000 -0.00031 -0.00031 2.07452 A24 2.10666 0.00000 0.00000 0.00021 0.00021 2.10687 A25 1.93233 0.00000 0.00000 0.00016 0.00016 1.93249 A26 1.95165 0.00003 0.00000 0.00030 0.00030 1.95195 A27 1.93875 -0.00008 0.00000 -0.00101 -0.00101 1.93774 A28 1.88042 -0.00001 0.00000 -0.00011 -0.00011 1.88032 A29 1.88769 0.00003 0.00000 -0.00017 -0.00017 1.88752 A30 1.87015 0.00002 0.00000 0.00086 0.00086 1.87101 A31 1.89225 0.00053 0.00000 0.00261 0.00261 1.89486 A32 1.89501 -0.00011 0.00000 0.00141 0.00141 1.89642 A33 1.98895 -0.00032 0.00000 -0.00294 -0.00294 1.98601 A34 1.87606 -0.00004 0.00000 0.00059 0.00059 1.87665 A35 1.89931 -0.00015 0.00000 0.00288 0.00289 1.90219 A36 1.90903 0.00010 0.00000 -0.00432 -0.00433 1.90470 D1 0.02215 -0.00039 0.00000 -0.03195 -0.03195 -0.00980 D2 -3.09685 -0.00038 0.00000 0.01290 0.01291 -3.08394 D3 -3.12651 0.00035 0.00000 -0.02381 -0.02382 3.13285 D4 0.03768 0.00036 0.00000 0.02103 0.02103 0.05871 D5 1.96105 -0.00038 0.00000 0.14086 0.14085 2.10190 D6 -2.28893 -0.00020 0.00000 0.14373 0.14373 -2.14520 D7 -0.15670 -0.00037 0.00000 0.13722 0.13722 -0.01947 D8 -1.18753 0.00035 0.00000 0.14889 0.14889 -1.03864 D9 0.84567 0.00052 0.00000 0.15177 0.15177 0.99744 D10 2.97791 0.00036 0.00000 0.14526 0.14526 3.12317 D11 -1.69568 -0.00008 0.00000 0.02904 0.02903 -1.66665 D12 1.45127 -0.00008 0.00000 0.02997 0.02996 1.48123 D13 1.42329 -0.00009 0.00000 -0.01583 -0.01582 1.40747 D14 -1.71294 -0.00009 0.00000 -0.01490 -0.01489 -1.72783 D15 -3.12293 0.00000 0.00000 0.00056 0.00056 -3.12237 D16 0.02917 0.00000 0.00000 0.00131 0.00131 0.03048 D17 0.01320 -0.00000 0.00000 -0.00039 -0.00039 0.01281 D18 -3.11788 -0.00000 0.00000 0.00036 0.00036 -3.11752 D19 3.12795 0.00001 0.00000 -0.00002 -0.00002 3.12793 D20 -0.02195 -0.00000 0.00000 -0.00088 -0.00088 -0.02284 D21 -0.00824 0.00002 0.00000 0.00091 0.00091 -0.00732 D22 3.12505 0.00000 0.00000 0.00005 0.00005 3.12510 D23 -0.00962 0.00001 0.00000 0.00144 0.00144 -0.00818 D24 3.14130 0.00000 0.00000 -0.00003 -0.00003 3.14127 D25 3.12151 0.00001 0.00000 0.00069 0.00069 3.12220 D26 -0.01075 -0.00000 0.00000 -0.00079 -0.00079 -0.01154 D27 3.09696 -0.00001 0.00000 0.00700 0.00700 3.10396 D28 -1.08914 -0.00000 0.00000 0.00717 0.00717 -1.08197 D29 0.99928 -0.00000 0.00000 0.00778 0.00778 1.00706 D30 -0.03380 -0.00001 0.00000 0.00778 0.00778 -0.02602 D31 2.06328 0.00000 0.00000 0.00795 0.00795 2.07123 D32 -2.13148 -0.00000 0.00000 0.00855 0.00855 -2.12293 D33 0.00098 -0.00003 0.00000 -0.00301 -0.00301 -0.00203 D34 -3.13659 -0.00000 0.00000 -0.00058 -0.00058 -3.13717 D35 3.13319 -0.00002 0.00000 -0.00153 -0.00153 3.13166 D36 -0.00439 0.00001 0.00000 0.00090 0.00090 -0.00348 D37 0.00434 0.00005 0.00000 0.00346 0.00346 0.00780 D38 -3.13401 0.00002 0.00000 0.00137 0.00137 -3.13263 D39 -3.14129 0.00002 0.00000 0.00102 0.00102 -3.14027 D40 0.00355 -0.00002 0.00000 -0.00107 -0.00107 0.00248 D41 -0.00074 -0.00004 0.00000 -0.00244 -0.00244 -0.00319 D42 -3.13388 -0.00002 0.00000 -0.00156 -0.00156 -3.13544 D43 3.13762 -0.00001 0.00000 -0.00036 -0.00036 3.13725 D44 0.00449 0.00001 0.00000 0.00052 0.00052 0.00500 Item Value Threshold Converged? Maximum Force 0.000534 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.239190 0.001800 NO RMS Displacement 0.052925 0.001200 NO Predicted change in Energy=-3.335976D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010053 -0.072184 0.003559 2 7 0 0.000794 -0.011467 1.374454 3 6 0 1.198617 -0.005427 2.161519 4 6 0 1.692625 -1.201789 2.697535 5 6 0 2.849332 -1.138010 3.476070 6 6 0 3.502106 0.067068 3.709124 7 6 0 3.005810 1.242997 3.159757 8 6 0 1.851764 1.201583 2.387672 9 1 0 1.449836 2.104472 1.944772 10 1 0 3.512046 2.185514 3.328833 11 1 0 4.400677 0.084898 4.314430 12 1 0 3.247555 -2.053008 3.900319 13 6 0 1.010115 -2.518211 2.433150 14 1 0 1.558256 -3.337464 2.899242 15 1 0 -0.010418 -2.533713 2.826626 16 1 0 0.946079 -2.718152 1.360998 17 8 0 1.007179 -0.116357 -0.661936 18 6 0 -1.388323 -0.079233 -0.634148 19 1 0 -1.470029 0.785379 -1.294371 20 1 0 -1.482733 -0.973708 -1.251157 21 1 0 -2.207078 -0.054041 0.086842 22 1 0 -0.884238 -0.028637 1.856978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.372281 0.000000 3 C 2.474293 1.433279 0.000000 4 C 3.381216 2.455545 1.400942 0.000000 5 C 4.622813 3.714843 2.394922 1.395764 0.000000 6 C 5.107432 4.209042 2.776040 2.430541 1.390194 7 C 4.559244 3.713638 2.412672 2.813375 2.407017 8 C 3.282200 2.433967 1.390906 2.428484 2.766486 9 H 3.261505 2.627201 2.135828 3.399553 3.849305 10 H 5.344139 4.579871 3.393346 3.896492 3.392149 11 H 6.169507 5.292610 3.859582 3.406385 2.145931 12 H 5.451643 4.592313 3.378485 2.142212 1.084339 13 C 3.595373 2.902298 2.534443 1.506216 2.524947 14 H 4.637524 3.976546 3.431625 2.149384 2.614806 15 H 3.745509 2.910439 2.880341 2.165882 3.247759 16 H 3.123776 2.867035 2.839628 2.154767 3.254651 17 O 1.216386 2.273917 2.832111 3.596393 4.643317 18 C 1.518667 2.443096 3.809653 4.674664 5.997718 19 H 2.133441 3.149748 4.437366 5.466857 6.716652 20 H 2.134442 3.165532 4.446747 5.072187 6.414083 21 H 2.198678 2.556258 3.988158 4.831224 6.182972 22 H 2.049697 1.008170 2.105129 2.953480 4.218023 6 7 8 9 10 6 C 0.000000 7 C 1.389577 0.000000 8 C 2.399372 1.389119 0.000000 9 H 3.387590 2.153922 1.083012 0.000000 10 H 2.152332 1.083144 2.147193 2.484935 0.000000 11 H 1.083579 2.149446 3.384721 4.289687 2.484684 12 H 2.143846 3.386816 3.850804 4.933619 4.285047 13 C 3.810747 4.319426 3.814094 4.669161 5.402494 14 H 4.003161 4.810811 4.577205 5.526069 5.874107 15 H 4.458777 4.844806 4.196766 4.941940 5.910252 16 H 4.450215 4.813390 4.151945 4.883878 5.873883 17 O 5.036315 4.521913 3.427886 3.452963 5.243968 18 C 6.542301 5.954024 4.611947 4.412997 6.696858 19 H 7.090350 6.331019 4.976443 4.556059 6.939414 20 H 7.108883 6.672102 5.393685 5.318751 7.476951 21 H 6.762424 6.188644 4.831627 4.635095 6.945106 22 H 4.762312 4.294969 3.046439 3.163189 5.137717 11 12 13 14 15 11 H 0.000000 12 H 2.464107 0.000000 13 C 4.670258 2.715720 0.000000 14 H 4.668478 2.346426 1.090356 0.000000 15 H 5.341203 3.463854 1.093870 1.764094 0.000000 16 H 5.339859 3.491039 1.092514 1.767625 1.759821 17 O 6.026653 5.439124 3.917712 4.833343 4.364537 18 C 7.617603 6.778535 4.594500 5.637662 4.460947 19 H 8.149510 7.569468 5.564103 6.614736 5.489031 20 H 8.167675 7.076596 4.708917 5.662222 4.607564 21 H 7.845651 6.949208 4.682694 5.733079 4.298896 22 H 5.829433 5.034385 3.180963 4.242691 2.824745 16 17 18 19 20 16 H 0.000000 17 O 3.296261 0.000000 18 C 4.048943 2.395951 0.000000 19 H 5.016303 2.711026 1.090928 0.000000 20 H 3.970588 2.698498 1.090733 1.759663 0.000000 21 H 4.320112 3.300909 1.091248 1.776406 1.777837 22 H 3.290828 3.151203 2.542119 3.307079 3.303310 21 22 21 H 0.000000 22 H 2.209962 0.000000 Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.135922 -0.279629 0.227120 2 7 0 -1.130497 -0.097811 -0.688968 3 6 0 0.263718 -0.187878 -0.369063 4 6 0 0.991547 0.970930 -0.068950 5 6 0 2.351415 0.831227 0.212831 6 6 0 2.969708 -0.413895 0.207942 7 6 0 2.230573 -1.554892 -0.079683 8 6 0 0.877247 -1.436158 -0.369615 9 1 0 0.280072 -2.312064 -0.591168 10 1 0 2.701588 -2.530260 -0.077798 11 1 0 4.026446 -0.491682 0.434653 12 1 0 2.932461 1.716227 0.447245 13 6 0 0.329958 2.323659 -0.035604 14 1 0 1.044339 3.095566 0.251964 15 1 0 -0.083341 2.598638 -1.010346 16 1 0 -0.494592 2.339157 0.680959 17 8 0 -1.922954 -0.544444 1.395072 18 6 0 -3.545135 -0.128501 -0.318432 19 1 0 -4.080988 -1.065602 -0.160867 20 1 0 -4.059815 0.644368 0.253825 21 1 0 -3.581641 0.127447 -1.378612 22 1 0 -1.386072 0.169254 -1.626926 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1411295 0.7535264 0.6277908 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 385 symmetry adapted cartesian basis functions of A symmetry. There are 363 symmetry adapted basis functions of A symmetry. 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 584.5603271232 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.11D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385235/Gau-303850.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999990 0.003460 0.000032 -0.002766 Ang= 0.51 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.724812993 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074642 -0.000336261 0.000325726 2 7 -0.000314367 -0.000015538 -0.000212076 3 6 0.000194151 0.000162974 -0.000022077 4 6 0.000037081 0.000031810 0.000042070 5 6 -0.000047879 -0.000028651 0.000137517 6 6 0.000051893 -0.000039472 -0.000170543 7 6 -0.000047745 0.000045880 0.000111083 8 6 0.000029224 -0.000114667 -0.000121653 9 1 -0.000027876 -0.000005679 -0.000014924 10 1 -0.000003267 -0.000004190 0.000004041 11 1 -0.000001917 -0.000002509 0.000003275 12 1 0.000010787 -0.000001529 0.000011817 13 6 0.000006579 -0.000007416 -0.000023912 14 1 0.000009715 0.000000648 -0.000000522 15 1 0.000033873 -0.000012624 -0.000031254 16 1 -0.000036805 -0.000014063 0.000033865 17 8 0.000002244 0.000169228 -0.000141606 18 6 0.000022763 0.000106874 0.000186561 19 1 0.000026700 -0.000012709 -0.000030146 20 1 0.000100094 0.000025638 -0.000029806 21 1 -0.000068410 0.000030374 -0.000047764 22 1 -0.000051480 0.000021883 -0.000009674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336261 RMS 0.000100421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000261975 RMS 0.000066193 Search for a saddle point. Step number 13 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00420 0.00024 0.00332 0.00758 0.01523 Eigenvalues --- 0.01932 0.02022 0.02116 0.02181 0.02202 Eigenvalues --- 0.02222 0.02223 0.02231 0.02236 0.03009 Eigenvalues --- 0.06841 0.07084 0.07173 0.07566 0.15667 Eigenvalues --- 0.15991 0.15995 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16102 Eigenvalues --- 0.21996 0.22023 0.22484 0.24472 0.24835 Eigenvalues --- 0.24980 0.24983 0.24998 0.30513 0.31696 Eigenvalues --- 0.34290 0.34523 0.34670 0.34680 0.34734 Eigenvalues --- 0.34779 0.35470 0.35569 0.35618 0.35664 Eigenvalues --- 0.40627 0.42380 0.42618 0.46103 0.46226 Eigenvalues --- 0.46857 0.47238 0.47408 0.49982 0.97228 Eigenvectors required to have negative eigenvalues: D13 D11 D14 D12 D31 1 0.49706 0.49497 0.49037 0.48828 0.05439 D32 D7 D5 D6 D28 1 0.05415 0.05196 0.05135 0.05096 0.05027 RFO step: Lambda0=4.183096374D-06 Lambda=-6.92590122D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00918673 RMS(Int)= 0.00007538 Iteration 2 RMS(Cart)= 0.00011769 RMS(Int)= 0.00001304 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59324 -0.00026 0.00000 -0.00089 -0.00089 2.59235 R2 2.29864 0.00007 0.00000 0.00018 0.00018 2.29882 R3 2.86986 -0.00011 0.00000 -0.00037 -0.00037 2.86950 R4 2.70850 0.00015 0.00000 0.00061 0.00061 2.70911 R5 1.90516 0.00004 0.00000 0.00006 0.00006 1.90523 R6 2.64740 0.00008 0.00000 0.00010 0.00010 2.64750 R7 2.62843 -0.00012 0.00000 -0.00023 -0.00023 2.62820 R8 2.63761 0.00001 0.00000 0.00004 0.00004 2.63765 R9 2.84634 0.00003 0.00000 -0.00001 -0.00001 2.84632 R10 2.62709 -0.00002 0.00000 -0.00002 -0.00002 2.62707 R11 2.04910 0.00001 0.00000 0.00002 0.00002 2.04912 R12 2.62592 0.00001 0.00000 -0.00001 -0.00001 2.62591 R13 2.04767 0.00000 0.00000 0.00001 0.00001 2.04768 R14 2.62505 0.00001 0.00000 0.00007 0.00007 2.62513 R15 2.04685 -0.00000 0.00000 -0.00001 -0.00001 2.04683 R16 2.04660 0.00001 0.00000 0.00010 0.00010 2.04670 R17 2.06047 0.00000 0.00000 0.00003 0.00003 2.06050 R18 2.06711 -0.00004 0.00000 -0.00024 -0.00024 2.06688 R19 2.06455 -0.00003 0.00000 -0.00010 -0.00010 2.06445 R20 2.06156 0.00001 0.00000 0.00024 0.00024 2.06179 R21 2.06119 -0.00001 0.00000 -0.00022 -0.00022 2.06096 R22 2.06216 0.00002 0.00000 0.00006 0.00006 2.06222 A1 2.14308 0.00010 0.00000 0.00027 0.00027 2.14334 A2 2.01182 0.00005 0.00000 0.00029 0.00029 2.01211 A3 2.12828 -0.00016 0.00000 -0.00056 -0.00057 2.12772 A4 2.15961 -0.00026 0.00000 -0.00107 -0.00114 2.15847 A5 2.06058 0.00010 0.00000 0.00109 0.00101 2.06160 A6 2.06110 0.00016 0.00000 0.00129 0.00121 2.06231 A7 2.09579 0.00008 0.00000 0.00008 0.00008 2.09586 A8 2.07760 -0.00007 0.00000 -0.00010 -0.00010 2.07750 A9 2.10978 -0.00001 0.00000 0.00002 0.00002 2.10980 A10 2.05627 0.00002 0.00000 -0.00001 -0.00001 2.05626 A11 2.11697 0.00003 0.00000 0.00012 0.00012 2.11708 A12 2.10990 -0.00005 0.00000 -0.00011 -0.00011 2.10978 A13 2.12029 -0.00004 0.00000 -0.00012 -0.00012 2.12016 A14 2.07604 0.00003 0.00000 0.00014 0.00014 2.07619 A15 2.08683 0.00001 0.00000 -0.00002 -0.00002 2.08681 A16 2.09391 0.00003 0.00000 0.00019 0.00018 2.09410 A17 2.09128 -0.00002 0.00000 -0.00009 -0.00009 2.09118 A18 2.09798 -0.00001 0.00000 -0.00008 -0.00008 2.09790 A19 2.08429 -0.00001 0.00000 -0.00017 -0.00017 2.08412 A20 2.10336 0.00000 0.00000 0.00006 0.00006 2.10341 A21 2.09554 0.00001 0.00000 0.00011 0.00011 2.09564 A22 2.10176 0.00002 0.00000 0.00010 0.00010 2.10185 A23 2.07452 -0.00004 0.00000 -0.00009 -0.00009 2.07443 A24 2.10687 0.00002 0.00000 -0.00000 -0.00000 2.10687 A25 1.93249 -0.00002 0.00000 -0.00008 -0.00008 1.93240 A26 1.95195 0.00002 0.00000 -0.00017 -0.00017 1.95178 A27 1.93774 0.00005 0.00000 0.00008 0.00008 1.93782 A28 1.88032 -0.00000 0.00000 0.00044 0.00044 1.88075 A29 1.88752 -0.00001 0.00000 0.00006 0.00006 1.88759 A30 1.87101 -0.00004 0.00000 -0.00031 -0.00031 1.87070 A31 1.89486 -0.00005 0.00000 -0.00058 -0.00058 1.89428 A32 1.89642 -0.00014 0.00000 -0.00083 -0.00083 1.89559 A33 1.98601 0.00017 0.00000 0.00121 0.00121 1.98722 A34 1.87665 -0.00000 0.00000 -0.00040 -0.00040 1.87625 A35 1.90219 -0.00003 0.00000 -0.00034 -0.00034 1.90185 A36 1.90470 0.00004 0.00000 0.00085 0.00085 1.90556 D1 -0.00980 -0.00003 0.00000 0.00972 0.00972 -0.00008 D2 -3.08394 -0.00011 0.00000 -0.01372 -0.01372 -3.09766 D3 3.13285 0.00010 0.00000 0.01323 0.01323 -3.13710 D4 0.05871 0.00003 0.00000 -0.01022 -0.01021 0.04850 D5 2.10190 -0.00002 0.00000 -0.02138 -0.02138 2.08052 D6 -2.14520 -0.00012 0.00000 -0.02263 -0.02263 -2.16783 D7 -0.01947 -0.00006 0.00000 -0.02133 -0.02133 -0.04081 D8 -1.03864 0.00012 0.00000 -0.01791 -0.01791 -1.05655 D9 0.99744 0.00001 0.00000 -0.01916 -0.01916 0.97829 D10 3.12317 0.00007 0.00000 -0.01786 -0.01786 3.10531 D11 -1.66665 -0.00009 0.00000 0.00543 0.00543 -1.66122 D12 1.48123 -0.00010 0.00000 0.00526 0.00526 1.48649 D13 1.40747 -0.00002 0.00000 0.02888 0.02888 1.43635 D14 -1.72783 -0.00003 0.00000 0.02871 0.02871 -1.69912 D15 -3.12237 0.00000 0.00000 0.00004 0.00004 -3.12234 D16 0.03048 0.00000 0.00000 0.00043 0.00043 0.03091 D17 0.01281 0.00001 0.00000 0.00021 0.00021 0.01302 D18 -3.11752 0.00001 0.00000 0.00060 0.00060 -3.11692 D19 3.12793 -0.00000 0.00000 -0.00067 -0.00067 3.12726 D20 -0.02284 0.00001 0.00000 -0.00005 -0.00005 -0.02289 D21 -0.00732 -0.00001 0.00000 -0.00084 -0.00084 -0.00816 D22 3.12510 0.00000 0.00000 -0.00023 -0.00023 3.12487 D23 -0.00818 -0.00003 0.00000 -0.00070 -0.00070 -0.00888 D24 3.14127 -0.00000 0.00000 0.00015 0.00015 3.14141 D25 3.12220 -0.00003 0.00000 -0.00109 -0.00109 3.12111 D26 -0.01154 -0.00000 0.00000 -0.00024 -0.00024 -0.01178 D27 3.10396 -0.00000 0.00000 0.00283 0.00283 3.10680 D28 -1.08197 -0.00000 0.00000 0.00322 0.00322 -1.07876 D29 1.00706 -0.00001 0.00000 0.00276 0.00276 1.00982 D30 -0.02602 -0.00000 0.00000 0.00324 0.00324 -0.02279 D31 2.07123 -0.00000 0.00000 0.00362 0.00362 2.07485 D32 -2.12293 -0.00001 0.00000 0.00316 0.00316 -2.11976 D33 -0.00203 0.00005 0.00000 0.00182 0.00182 -0.00021 D34 -3.13717 0.00001 0.00000 0.00022 0.00022 -3.13695 D35 3.13166 0.00002 0.00000 0.00096 0.00096 3.13263 D36 -0.00348 -0.00002 0.00000 -0.00063 -0.00063 -0.00411 D37 0.00780 -0.00005 0.00000 -0.00240 -0.00240 0.00540 D38 -3.13263 -0.00002 0.00000 -0.00088 -0.00088 -3.13352 D39 -3.14027 -0.00001 0.00000 -0.00081 -0.00081 -3.14107 D40 0.00248 0.00001 0.00000 0.00071 0.00071 0.00320 D41 -0.00319 0.00003 0.00000 0.00193 0.00193 -0.00125 D42 -3.13544 0.00002 0.00000 0.00131 0.00131 -3.13413 D43 3.13725 0.00000 0.00000 0.00042 0.00042 3.13767 D44 0.00500 -0.00001 0.00000 -0.00021 -0.00021 0.00480 Item Value Threshold Converged? Maximum Force 0.000262 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.049616 0.001800 NO RMS Displacement 0.009190 0.001200 NO Predicted change in Energy=-1.382426D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011209 -0.083893 0.005207 2 7 0 -0.001154 -0.016421 1.375322 3 6 0 1.197344 -0.008110 2.161924 4 6 0 1.693700 -1.203444 2.698204 5 6 0 2.850711 -1.137343 3.476130 6 6 0 3.501865 0.068910 3.707571 7 6 0 3.002581 1.243983 3.159091 8 6 0 1.848589 1.199986 2.387000 9 1 0 1.444886 2.101945 1.943690 10 1 0 3.507162 2.187468 3.327668 11 1 0 4.400824 0.088545 4.312253 12 1 0 3.250924 -2.051423 3.900512 13 6 0 1.013729 -2.521288 2.434401 14 1 0 1.562070 -3.338929 2.903113 15 1 0 -0.007670 -2.537334 2.825247 16 1 0 0.952333 -2.723093 1.362500 17 8 0 1.006084 -0.142612 -0.659242 18 6 0 -1.388297 -0.074213 -0.634554 19 1 0 -1.463618 0.800477 -1.282352 20 1 0 -1.485301 -0.958717 -1.265177 21 1 0 -2.208948 -0.054800 0.084506 22 1 0 -0.886686 -0.009185 1.857252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.371812 0.000000 3 C 2.473413 1.433601 0.000000 4 C 3.378216 2.455926 1.400996 0.000000 5 C 4.620352 3.715239 2.394980 1.395784 0.000000 6 C 5.106127 4.209253 2.775927 2.430467 1.390184 7 C 4.559952 3.713876 2.412666 2.813447 2.407133 8 C 3.283311 2.434068 1.390782 2.428439 2.766507 9 H 3.264324 2.627080 2.135705 3.399529 3.849377 10 H 5.345723 4.580072 3.393343 3.896557 3.392247 11 H 6.168177 5.292825 3.859473 3.406304 2.145868 12 H 5.448494 4.592802 3.378610 2.142326 1.084349 13 C 3.590596 2.902757 2.534566 1.506209 2.524878 14 H 4.633393 3.977044 3.431726 2.149328 2.614561 15 H 3.737916 2.908149 2.879068 2.165656 3.248688 16 H 3.120262 2.869735 2.840818 2.154777 3.253595 17 O 1.216481 2.273742 2.830839 3.587565 4.636102 18 C 1.518473 2.442766 3.809226 4.677729 5.999764 19 H 2.132934 3.141552 4.426914 5.461609 6.709078 20 H 2.133575 3.172199 4.454802 5.086682 6.427512 21 H 2.199362 2.557740 3.990072 4.835439 6.186693 22 H 2.049905 1.008204 2.106183 2.965105 4.226304 6 7 8 9 10 6 C 0.000000 7 C 1.389572 0.000000 8 C 2.399284 1.389158 0.000000 9 H 3.387576 2.154000 1.083065 0.000000 10 H 2.152358 1.083137 2.147287 2.485094 0.000000 11 H 1.083583 2.149395 3.384642 4.289690 2.484656 12 H 2.143831 3.386898 3.850834 4.933700 4.285091 13 C 3.810631 4.319487 3.814069 4.669152 5.402548 14 H 4.002915 4.810788 4.577141 5.526060 5.874070 15 H 4.459579 4.844731 4.195870 4.940645 5.910180 16 H 4.449130 4.813413 4.152521 4.884812 5.873896 17 O 5.034155 4.526402 3.433944 3.464944 5.251677 18 C 6.541270 5.950562 4.607689 4.405670 6.691780 19 H 7.077467 6.314273 4.959280 4.534375 6.919875 20 H 7.117308 6.675861 5.395667 5.315117 7.477793 21 H 6.764266 6.188695 4.831105 4.632345 6.944046 22 H 4.763314 4.288544 3.037178 3.146516 5.127699 11 12 13 14 15 11 H 0.000000 12 H 2.463994 0.000000 13 C 4.670114 2.715750 0.000000 14 H 4.668167 2.346211 1.090369 0.000000 15 H 5.342401 3.465651 1.093744 1.764285 0.000000 16 H 5.338393 3.489437 1.092459 1.767632 1.759473 17 O 6.024405 5.429017 3.902407 4.818292 4.347879 18 C 7.616515 6.782223 4.601781 5.646072 4.465795 19 H 8.136223 7.564543 5.566473 6.618730 5.489366 20 H 8.176243 7.092967 4.730080 5.685642 4.626770 21 H 7.847514 6.954036 4.689480 5.740264 4.303518 22 H 5.830466 5.046332 3.202396 4.263499 2.846265 16 17 18 19 20 16 H 0.000000 17 O 3.278599 0.000000 18 C 4.059968 2.395485 0.000000 19 H 5.024700 2.716084 1.091053 0.000000 20 H 3.994968 2.690759 1.090615 1.759411 0.000000 21 H 4.329753 3.301106 1.091280 1.776320 1.778306 22 H 3.315429 3.151685 2.542625 3.293253 3.318059 21 22 21 H 0.000000 22 H 2.212033 0.000000 Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.135199 -0.272418 0.229149 2 7 0 -1.131041 -0.100524 -0.689539 3 6 0 0.263392 -0.189953 -0.368961 4 6 0 0.991787 0.969698 -0.073260 5 6 0 2.351564 0.830403 0.209257 6 6 0 2.968897 -0.415194 0.210076 7 6 0 2.229575 -1.556833 -0.074483 8 6 0 0.876158 -1.438460 -0.364323 9 1 0 0.278401 -2.314916 -0.582364 10 1 0 2.700128 -2.532402 -0.068918 11 1 0 4.025525 -0.492680 0.437417 12 1 0 2.933129 1.715922 0.440454 13 6 0 0.330924 2.322885 -0.044752 14 1 0 1.046525 3.095801 0.237064 15 1 0 -0.085151 2.592901 -1.019559 16 1 0 -0.491672 2.342362 0.673874 17 8 0 -1.921204 -0.517070 1.401402 18 6 0 -3.545209 -0.142205 -0.319188 19 1 0 -4.066629 -1.087845 -0.163359 20 1 0 -4.072391 0.621344 0.253973 21 1 0 -3.584676 0.114140 -1.379199 22 1 0 -1.387603 0.138071 -1.634909 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1418107 0.7534796 0.6282490 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 385 symmetry adapted cartesian basis functions of A symmetry. There are 363 symmetry adapted basis functions of A symmetry. 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 584.6080348003 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.11D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385235/Gau-303850.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999995 0.003131 -0.000085 0.000049 Ang= 0.36 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.724814460 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029310 0.000081956 0.000132010 2 7 -0.000075275 -0.000010104 -0.000065103 3 6 0.000086256 -0.000013774 0.000036715 4 6 -0.000004300 0.000012673 -0.000010056 5 6 0.000005329 -0.000013279 -0.000027161 6 6 -0.000029492 0.000020570 0.000021571 7 6 0.000029888 0.000001910 -0.000014333 8 6 -0.000018555 -0.000008114 0.000009364 9 1 -0.000004812 -0.000000370 0.000001156 10 1 0.000001627 -0.000002800 -0.000001263 11 1 0.000003432 0.000001931 0.000000464 12 1 -0.000001224 0.000004730 -0.000002070 13 6 -0.000005754 0.000000412 0.000008444 14 1 0.000003312 0.000001439 -0.000003453 15 1 -0.000003907 -0.000003007 -0.000001115 16 1 -0.000000455 0.000002871 -0.000000756 17 8 0.000026759 -0.000038582 -0.000051184 18 6 -0.000002451 -0.000044513 0.000021646 19 1 0.000011815 -0.000001841 -0.000013135 20 1 -0.000003144 0.000011097 -0.000022235 21 1 -0.000005768 0.000001883 -0.000019837 22 1 0.000016030 -0.000005090 0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132010 RMS 0.000029580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078767 RMS 0.000017650 Search for a saddle point. Step number 14 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00449 0.00021 0.00337 0.00758 0.01523 Eigenvalues --- 0.01933 0.02022 0.02117 0.02181 0.02202 Eigenvalues --- 0.02222 0.02223 0.02231 0.02242 0.03161 Eigenvalues --- 0.06842 0.07084 0.07173 0.07565 0.15633 Eigenvalues --- 0.15991 0.15995 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16119 Eigenvalues --- 0.21996 0.22023 0.22484 0.24472 0.24836 Eigenvalues --- 0.24979 0.24982 0.24999 0.30514 0.31696 Eigenvalues --- 0.34290 0.34523 0.34670 0.34681 0.34734 Eigenvalues --- 0.34779 0.35470 0.35569 0.35618 0.35664 Eigenvalues --- 0.40628 0.42380 0.42618 0.46103 0.46227 Eigenvalues --- 0.46856 0.47238 0.47408 0.49996 0.97229 Eigenvectors required to have negative eigenvalues: D13 D11 D14 D12 D31 1 0.50036 0.49509 0.49262 0.48735 0.05230 D32 D28 D30 D29 D27 1 0.05187 0.04800 0.04765 0.04756 0.04335 RFO step: Lambda0=8.613826186D-08 Lambda=-2.77465169D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00316904 RMS(Int)= 0.00001240 Iteration 2 RMS(Cart)= 0.00001280 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59235 -0.00005 0.00000 -0.00005 -0.00005 2.59230 R2 2.29882 0.00005 0.00000 0.00005 0.00005 2.29886 R3 2.86950 0.00001 0.00000 0.00005 0.00005 2.86955 R4 2.70911 0.00006 0.00000 0.00015 0.00015 2.70926 R5 1.90523 -0.00001 0.00000 -0.00003 -0.00003 1.90520 R6 2.64750 -0.00003 0.00000 -0.00008 -0.00008 2.64741 R7 2.62820 -0.00001 0.00000 -0.00001 -0.00001 2.62818 R8 2.63765 -0.00001 0.00000 -0.00002 -0.00002 2.63763 R9 2.84632 0.00000 0.00000 0.00001 0.00001 2.84633 R10 2.62707 0.00001 0.00000 0.00003 0.00003 2.62710 R11 2.04912 -0.00001 0.00000 -0.00002 -0.00002 2.04911 R12 2.62591 -0.00001 0.00000 -0.00002 -0.00002 2.62589 R13 2.04768 0.00000 0.00000 0.00001 0.00001 2.04769 R14 2.62513 0.00000 0.00000 0.00001 0.00001 2.62513 R15 2.04683 -0.00000 0.00000 -0.00001 -0.00001 2.04683 R16 2.04670 0.00000 0.00000 -0.00000 -0.00000 2.04669 R17 2.06050 -0.00000 0.00000 -0.00000 -0.00000 2.06050 R18 2.06688 0.00000 0.00000 0.00004 0.00004 2.06691 R19 2.06445 0.00000 0.00000 -0.00001 -0.00001 2.06444 R20 2.06179 0.00001 0.00000 0.00012 0.00012 2.06191 R21 2.06096 0.00000 0.00000 -0.00007 -0.00007 2.06089 R22 2.06222 -0.00001 0.00000 -0.00003 -0.00003 2.06219 A1 2.14334 -0.00001 0.00000 -0.00002 -0.00002 2.14333 A2 2.01211 0.00008 0.00000 0.00032 0.00032 2.01243 A3 2.12772 -0.00007 0.00000 -0.00030 -0.00030 2.12742 A4 2.15847 -0.00005 0.00000 -0.00021 -0.00021 2.15826 A5 2.06160 0.00003 0.00000 0.00011 0.00011 2.06171 A6 2.06231 0.00002 0.00000 0.00009 0.00009 2.06240 A7 2.09586 -0.00001 0.00000 -0.00008 -0.00008 2.09578 A8 2.07750 -0.00000 0.00000 0.00003 0.00003 2.07753 A9 2.10980 0.00001 0.00000 0.00005 0.00005 2.10986 A10 2.05626 -0.00001 0.00000 -0.00003 -0.00003 2.05622 A11 2.11708 -0.00000 0.00000 -0.00001 -0.00001 2.11707 A12 2.10978 0.00001 0.00000 0.00005 0.00005 2.10983 A13 2.12016 0.00000 0.00000 0.00000 0.00000 2.12017 A14 2.07619 0.00000 0.00000 -0.00000 -0.00000 2.07618 A15 2.08681 -0.00000 0.00000 0.00000 0.00000 2.08681 A16 2.09410 0.00000 0.00000 0.00002 0.00002 2.09412 A17 2.09118 -0.00000 0.00000 -0.00000 -0.00000 2.09118 A18 2.09790 -0.00000 0.00000 -0.00002 -0.00002 2.09787 A19 2.08412 -0.00001 0.00000 -0.00005 -0.00005 2.08408 A20 2.10341 0.00000 0.00000 0.00001 0.00001 2.10342 A21 2.09564 0.00001 0.00000 0.00004 0.00004 2.09568 A22 2.10185 0.00000 0.00000 -0.00000 -0.00000 2.10185 A23 2.07443 -0.00000 0.00000 -0.00002 -0.00002 2.07442 A24 2.10687 0.00000 0.00000 0.00002 0.00002 2.10688 A25 1.93240 -0.00000 0.00000 -0.00001 -0.00001 1.93239 A26 1.95178 0.00001 0.00000 0.00006 0.00006 1.95184 A27 1.93782 -0.00001 0.00000 -0.00001 -0.00001 1.93782 A28 1.88075 0.00000 0.00000 -0.00002 -0.00002 1.88074 A29 1.88759 0.00000 0.00000 0.00000 0.00000 1.88759 A30 1.87070 -0.00000 0.00000 -0.00003 -0.00003 1.87067 A31 1.89428 -0.00002 0.00000 -0.00016 -0.00016 1.89412 A32 1.89559 0.00001 0.00000 0.00004 0.00004 1.89563 A33 1.98722 0.00003 0.00000 0.00025 0.00025 1.98746 A34 1.87625 -0.00002 0.00000 -0.00023 -0.00023 1.87603 A35 1.90185 -0.00000 0.00000 -0.00022 -0.00022 1.90163 A36 1.90556 -0.00001 0.00000 0.00029 0.00029 1.90584 D1 -0.00008 0.00001 0.00000 0.00061 0.00061 0.00054 D2 -3.09766 0.00002 0.00000 0.00093 0.00093 -3.09674 D3 -3.13710 -0.00001 0.00000 0.00074 0.00074 -3.13636 D4 0.04850 -0.00000 0.00000 0.00105 0.00105 0.04955 D5 2.08052 0.00002 0.00000 -0.00804 -0.00804 2.07248 D6 -2.16783 -0.00001 0.00000 -0.00838 -0.00838 -2.17621 D7 -0.04081 0.00002 0.00000 -0.00781 -0.00781 -0.04862 D8 -1.05655 -0.00000 0.00000 -0.00792 -0.00792 -1.06447 D9 0.97829 -0.00003 0.00000 -0.00825 -0.00825 0.97003 D10 3.10531 -0.00001 0.00000 -0.00768 -0.00768 3.09762 D11 -1.66122 0.00001 0.00000 -0.00155 -0.00155 -1.66276 D12 1.48649 0.00001 0.00000 -0.00175 -0.00175 1.48474 D13 1.43635 0.00001 0.00000 -0.00186 -0.00186 1.43449 D14 -1.69912 0.00000 0.00000 -0.00206 -0.00206 -1.70119 D15 -3.12234 -0.00000 0.00000 -0.00025 -0.00025 -3.12259 D16 0.03091 -0.00000 0.00000 -0.00031 -0.00031 0.03060 D17 0.01302 -0.00000 0.00000 -0.00004 -0.00004 0.01298 D18 -3.11692 0.00000 0.00000 -0.00010 -0.00010 -3.11701 D19 3.12726 0.00001 0.00000 0.00035 0.00035 3.12761 D20 -0.02289 0.00000 0.00000 0.00021 0.00021 -0.02268 D21 -0.00816 0.00000 0.00000 0.00014 0.00014 -0.00802 D22 3.12487 -0.00000 0.00000 0.00000 0.00000 3.12488 D23 -0.00888 0.00001 0.00000 0.00025 0.00025 -0.00863 D24 3.14141 -0.00000 0.00000 -0.00002 -0.00002 3.14140 D25 3.12111 0.00000 0.00000 0.00030 0.00030 3.12141 D26 -0.01178 -0.00000 0.00000 0.00004 0.00004 -0.01175 D27 3.10680 -0.00000 0.00000 -0.00121 -0.00121 3.10559 D28 -1.07876 0.00000 0.00000 -0.00120 -0.00120 -1.07996 D29 1.00982 -0.00000 0.00000 -0.00120 -0.00120 1.00862 D30 -0.02279 -0.00000 0.00000 -0.00127 -0.00127 -0.02405 D31 2.07485 0.00000 0.00000 -0.00125 -0.00125 2.07359 D32 -2.11976 -0.00000 0.00000 -0.00125 -0.00125 -2.12102 D33 -0.00021 -0.00001 0.00000 -0.00056 -0.00056 -0.00077 D34 -3.13695 -0.00000 0.00000 -0.00008 -0.00008 -3.13703 D35 3.13263 -0.00001 0.00000 -0.00029 -0.00029 3.13234 D36 -0.00411 0.00000 0.00000 0.00019 0.00019 -0.00392 D37 0.00540 0.00001 0.00000 0.00064 0.00064 0.00604 D38 -3.13352 0.00001 0.00000 0.00031 0.00031 -3.13321 D39 -3.14107 0.00000 0.00000 0.00017 0.00017 -3.14091 D40 0.00320 -0.00000 0.00000 -0.00017 -0.00017 0.00303 D41 -0.00125 -0.00001 0.00000 -0.00044 -0.00044 -0.00170 D42 -3.13413 -0.00000 0.00000 -0.00030 -0.00030 -3.13443 D43 3.13767 -0.00000 0.00000 -0.00011 -0.00011 3.13756 D44 0.00480 0.00000 0.00000 0.00003 0.00003 0.00482 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.015028 0.001800 NO RMS Displacement 0.003169 0.001200 NO Predicted change in Energy=-9.566251D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011173 -0.083773 0.005280 2 7 0 -0.001364 -0.017254 1.375415 3 6 0 1.197247 -0.008534 2.161985 4 6 0 1.693481 -1.203594 2.698872 5 6 0 2.850704 -1.137193 3.476439 6 6 0 3.501980 0.069148 3.707168 7 6 0 3.002994 1.243909 3.157779 8 6 0 1.848716 1.199607 2.386126 9 1 0 1.445025 2.101327 1.942324 10 1 0 3.507838 2.187391 3.325567 11 1 0 4.401070 0.089022 4.311655 12 1 0 3.250854 -2.051060 3.901316 13 6 0 1.013116 -2.521451 2.436126 14 1 0 1.562084 -3.339049 2.904173 15 1 0 -0.007778 -2.537495 2.828343 16 1 0 0.950265 -2.723358 1.364332 17 8 0 1.006277 -0.141823 -0.659034 18 6 0 -1.387973 -0.073780 -0.635162 19 1 0 -1.465842 0.805880 -1.275996 20 1 0 -1.481474 -0.953331 -1.273129 21 1 0 -2.209230 -0.062729 0.083357 22 1 0 -0.886897 -0.011350 1.857330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.371784 0.000000 3 C 2.473321 1.433680 0.000000 4 C 3.378651 2.455899 1.400951 0.000000 5 C 4.620496 3.715220 2.394907 1.395774 0.000000 6 C 5.105840 4.209270 2.775863 2.430473 1.390199 7 C 4.559188 3.713963 2.412663 2.813484 2.407153 8 C 3.282481 2.434150 1.390775 2.428432 2.766477 9 H 3.263022 2.627131 2.135687 3.399500 3.849345 10 H 5.344710 4.580180 3.393352 3.896590 3.392263 11 H 6.167870 5.292847 3.859415 3.406313 2.145886 12 H 5.448865 4.592762 3.378533 2.142307 1.084340 13 C 3.591720 2.902633 2.534524 1.506214 2.524906 14 H 4.634171 3.976908 3.431659 2.149322 2.614613 15 H 3.740381 2.909064 2.879542 2.165719 3.248352 16 H 3.120704 2.868574 2.840338 2.154773 3.254010 17 O 1.216506 2.273729 2.830616 3.588194 4.636250 18 C 1.518500 2.443010 3.809416 4.678420 6.000208 19 H 2.132888 3.138826 4.424368 5.460667 6.707738 20 H 2.133600 3.175178 4.457376 5.091146 6.431172 21 H 2.199544 2.558545 3.990954 4.834630 6.186308 22 H 2.049934 1.008189 2.106295 2.964454 4.225955 6 7 8 9 10 6 C 0.000000 7 C 1.389561 0.000000 8 C 2.399244 1.389161 0.000000 9 H 3.387549 2.154011 1.083063 0.000000 10 H 2.152349 1.083133 2.147313 2.485149 0.000000 11 H 1.083588 2.149375 3.384608 4.289674 2.484630 12 H 2.143838 3.386902 3.850796 4.933659 4.285090 13 C 3.810669 4.319530 3.814053 4.669097 5.402586 14 H 4.002974 4.810826 4.577109 5.525989 5.874102 15 H 4.459296 4.844821 4.196195 4.941086 5.910273 16 H 4.449519 4.813455 4.152219 4.884306 5.873931 17 O 5.033564 4.524953 3.432512 3.462844 5.249771 18 C 6.541245 5.950067 4.607152 4.404589 6.690981 19 H 7.074882 6.310367 4.955044 4.528678 6.915233 20 H 7.119244 6.676172 5.395874 5.313613 7.476990 21 H 6.765154 6.190852 4.833546 4.635998 6.946929 22 H 4.763467 4.289300 3.038030 3.147776 5.128731 11 12 13 14 15 11 H 0.000000 12 H 2.464007 0.000000 13 C 4.670162 2.715791 0.000000 14 H 4.668246 2.346306 1.090367 0.000000 15 H 5.341980 3.465050 1.093762 1.764287 0.000000 16 H 5.338937 3.490126 1.092455 1.767628 1.759466 17 O 6.023758 5.429558 3.904189 4.819504 4.350787 18 C 7.616464 6.782918 4.603165 5.647274 4.468858 19 H 8.133658 7.563986 5.567424 6.619863 5.490875 20 H 8.178059 7.097522 4.737146 5.692517 4.637179 21 H 7.848414 6.952898 4.686614 5.737080 4.301837 22 H 5.830642 5.045719 3.200885 4.262273 2.845544 16 17 18 19 20 16 H 0.000000 17 O 3.280468 0.000000 18 C 4.060246 2.395335 0.000000 19 H 5.026373 2.718484 1.091115 0.000000 20 H 4.000319 2.687854 1.090576 1.759283 0.000000 21 H 4.324610 3.301043 1.091263 1.776217 1.778443 22 H 3.312582 3.151701 2.543126 3.289495 3.322744 21 22 21 H 0.000000 22 H 2.213184 0.000000 Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.135185 -0.272255 0.228884 2 7 0 -1.131171 -0.098701 -0.689608 3 6 0 0.263305 -0.189212 -0.369168 4 6 0 0.992347 0.969827 -0.072874 5 6 0 2.351984 0.829529 0.209769 6 6 0 2.968583 -0.416449 0.209842 7 6 0 2.228521 -1.557535 -0.074957 8 6 0 0.875245 -1.438118 -0.365046 9 1 0 0.276921 -2.314067 -0.583561 10 1 0 2.698447 -2.533403 -0.069685 11 1 0 4.025150 -0.494708 0.437232 12 1 0 2.934086 1.714566 0.441417 13 6 0 0.332309 2.323413 -0.043950 14 1 0 1.048050 3.095599 0.239498 15 1 0 -0.082389 2.594661 -1.019023 16 1 0 -0.491179 2.342743 0.673653 17 8 0 -1.921004 -0.518798 1.400733 18 6 0 -3.545479 -0.141624 -0.318701 19 1 0 -4.063793 -1.090418 -0.171483 20 1 0 -4.075393 0.614753 0.261334 21 1 0 -3.585741 0.123909 -1.376399 22 1 0 -1.387720 0.142199 -1.634380 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1414250 0.7535445 0.6282208 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 385 symmetry adapted cartesian basis functions of A symmetry. There are 363 symmetry adapted basis functions of A symmetry. 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 584.6049427654 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.11D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385235/Gau-303850.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000419 -0.000013 0.000130 Ang= -0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.724814572 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017678 0.000007729 0.000058782 2 7 -0.000033666 0.000013053 -0.000044705 3 6 0.000025489 0.000001443 0.000003397 4 6 -0.000001910 -0.000002072 -0.000002290 5 6 -0.000006571 0.000001701 0.000015118 6 6 0.000010799 -0.000005321 -0.000019015 7 6 -0.000010774 0.000001938 0.000014468 8 6 -0.000005792 -0.000001105 -0.000014343 9 1 -0.000000868 -0.000000176 -0.000001661 10 1 -0.000001355 -0.000000163 -0.000000034 11 1 -0.000000072 -0.000000885 0.000000050 12 1 0.000002024 0.000000449 0.000001653 13 6 0.000000900 -0.000003299 -0.000002675 14 1 0.000001200 -0.000000097 -0.000000232 15 1 0.000004497 0.000001375 0.000000924 16 1 -0.000000633 0.000000296 0.000000190 17 8 0.000022117 -0.000004253 -0.000024924 18 6 0.000008770 -0.000009093 0.000009404 19 1 0.000005444 0.000000408 0.000000903 20 1 0.000003050 0.000001466 0.000001056 21 1 -0.000006581 0.000001773 0.000000361 22 1 0.000001612 -0.000005166 0.000003572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058782 RMS 0.000012746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044518 RMS 0.000007048 Search for a saddle point. Step number 15 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 7 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00437 0.00024 0.00322 0.00757 0.01523 Eigenvalues --- 0.01934 0.02022 0.02117 0.02182 0.02203 Eigenvalues --- 0.02222 0.02223 0.02231 0.02253 0.03298 Eigenvalues --- 0.06843 0.07084 0.07174 0.07564 0.15633 Eigenvalues --- 0.15991 0.15995 0.15997 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16136 Eigenvalues --- 0.21996 0.22018 0.22484 0.24472 0.24838 Eigenvalues --- 0.24983 0.24986 0.24999 0.30515 0.31696 Eigenvalues --- 0.34291 0.34524 0.34671 0.34682 0.34735 Eigenvalues --- 0.34779 0.35470 0.35569 0.35618 0.35664 Eigenvalues --- 0.40630 0.42381 0.42618 0.46103 0.46227 Eigenvalues --- 0.46857 0.47239 0.47409 0.49999 0.97228 Eigenvectors required to have negative eigenvalues: D13 D11 D14 D12 D31 1 0.50060 0.49680 0.49292 0.48912 0.04991 D32 D28 D29 D30 D27 1 0.04956 0.04594 0.04559 0.04537 0.04140 RFO step: Lambda0=6.025482951D-10 Lambda=-2.98316271D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027457 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59230 -0.00004 0.00000 -0.00006 -0.00006 2.59223 R2 2.29886 0.00003 0.00000 0.00003 0.00003 2.29889 R3 2.86955 -0.00002 0.00000 -0.00005 -0.00005 2.86950 R4 2.70926 0.00001 0.00000 0.00002 0.00002 2.70929 R5 1.90520 0.00000 0.00000 0.00000 0.00000 1.90521 R6 2.64741 0.00001 0.00000 0.00001 0.00001 2.64743 R7 2.62818 -0.00001 0.00000 -0.00002 -0.00002 2.62816 R8 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R9 2.84633 -0.00000 0.00000 0.00000 0.00000 2.84633 R10 2.62710 -0.00000 0.00000 -0.00001 -0.00001 2.62709 R11 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R12 2.62589 0.00000 0.00000 0.00001 0.00001 2.62590 R13 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R14 2.62513 0.00000 0.00000 0.00000 0.00000 2.62514 R15 2.04683 -0.00000 0.00000 -0.00000 -0.00000 2.04682 R16 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R17 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R18 2.06691 -0.00000 0.00000 -0.00000 -0.00000 2.06691 R19 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R20 2.06191 -0.00000 0.00000 -0.00001 -0.00001 2.06190 R21 2.06089 -0.00000 0.00000 -0.00000 -0.00000 2.06089 R22 2.06219 0.00000 0.00000 0.00001 0.00001 2.06220 A1 2.14333 0.00001 0.00000 0.00004 0.00004 2.14337 A2 2.01243 -0.00000 0.00000 -0.00002 -0.00002 2.01241 A3 2.12742 -0.00001 0.00000 -0.00002 -0.00002 2.12739 A4 2.15826 -0.00002 0.00000 -0.00008 -0.00008 2.15818 A5 2.06171 0.00001 0.00000 0.00003 0.00003 2.06174 A6 2.06240 0.00001 0.00000 0.00001 0.00001 2.06241 A7 2.09578 0.00001 0.00000 0.00004 0.00004 2.09582 A8 2.07753 -0.00001 0.00000 -0.00006 -0.00006 2.07746 A9 2.10986 0.00001 0.00000 0.00002 0.00002 2.10988 A10 2.05622 -0.00000 0.00000 -0.00000 -0.00000 2.05622 A11 2.11707 0.00000 0.00000 0.00002 0.00002 2.11709 A12 2.10983 -0.00000 0.00000 -0.00001 -0.00001 2.10982 A13 2.12017 -0.00000 0.00000 -0.00001 -0.00001 2.12015 A14 2.07618 0.00000 0.00000 0.00002 0.00002 2.07620 A15 2.08681 -0.00000 0.00000 -0.00001 -0.00001 2.08680 A16 2.09412 0.00000 0.00000 0.00001 0.00001 2.09413 A17 2.09118 -0.00000 0.00000 -0.00001 -0.00001 2.09117 A18 2.09787 0.00000 0.00000 0.00001 0.00001 2.09788 A19 2.08408 0.00000 0.00000 0.00001 0.00001 2.08409 A20 2.10342 -0.00000 0.00000 -0.00000 -0.00000 2.10342 A21 2.09568 -0.00000 0.00000 -0.00001 -0.00001 2.09568 A22 2.10185 -0.00000 0.00000 -0.00002 -0.00002 2.10183 A23 2.07442 0.00000 0.00000 -0.00000 -0.00000 2.07442 A24 2.10688 0.00000 0.00000 0.00002 0.00002 2.10690 A25 1.93239 0.00000 0.00000 0.00000 0.00000 1.93239 A26 1.95184 -0.00000 0.00000 -0.00002 -0.00002 1.95182 A27 1.93782 0.00000 0.00000 0.00002 0.00002 1.93783 A28 1.88074 0.00000 0.00000 -0.00001 -0.00001 1.88072 A29 1.88759 0.00000 0.00000 0.00000 0.00000 1.88759 A30 1.87067 0.00000 0.00000 0.00002 0.00002 1.87069 A31 1.89412 -0.00001 0.00000 -0.00007 -0.00007 1.89405 A32 1.89563 -0.00000 0.00000 -0.00002 -0.00002 1.89561 A33 1.98746 0.00001 0.00000 0.00006 0.00006 1.98752 A34 1.87603 0.00000 0.00000 -0.00000 -0.00000 1.87603 A35 1.90163 0.00000 0.00000 0.00001 0.00001 1.90164 A36 1.90584 0.00000 0.00000 0.00002 0.00002 1.90586 D1 0.00054 0.00000 0.00000 -0.00038 -0.00038 0.00016 D2 -3.09674 0.00000 0.00000 0.00062 0.00062 -3.09612 D3 -3.13636 -0.00000 0.00000 -0.00039 -0.00039 -3.13675 D4 0.04955 0.00000 0.00000 0.00061 0.00061 0.05016 D5 2.07248 0.00000 0.00000 0.00043 0.00043 2.07291 D6 -2.17621 -0.00000 0.00000 0.00038 0.00038 -2.17582 D7 -0.04862 0.00000 0.00000 0.00044 0.00044 -0.04818 D8 -1.06447 0.00000 0.00000 0.00042 0.00042 -1.06405 D9 0.97003 -0.00000 0.00000 0.00037 0.00037 0.97041 D10 3.09762 0.00000 0.00000 0.00043 0.00043 3.09805 D11 -1.66276 0.00000 0.00000 0.00032 0.00032 -1.66245 D12 1.48474 0.00000 0.00000 0.00037 0.00037 1.48511 D13 1.43449 -0.00000 0.00000 -0.00067 -0.00067 1.43382 D14 -1.70119 -0.00000 0.00000 -0.00062 -0.00062 -1.70181 D15 -3.12259 0.00000 0.00000 0.00007 0.00007 -3.12252 D16 0.03060 0.00000 0.00000 0.00008 0.00008 0.03068 D17 0.01298 0.00000 0.00000 0.00001 0.00001 0.01299 D18 -3.11701 0.00000 0.00000 0.00002 0.00002 -3.11699 D19 3.12761 -0.00000 0.00000 -0.00010 -0.00010 3.12751 D20 -0.02268 -0.00000 0.00000 -0.00002 -0.00002 -0.02270 D21 -0.00802 -0.00000 0.00000 -0.00004 -0.00004 -0.00806 D22 3.12488 0.00000 0.00000 0.00004 0.00004 3.12491 D23 -0.00863 -0.00000 0.00000 -0.00013 -0.00013 -0.00876 D24 3.14140 0.00000 0.00000 0.00001 0.00001 3.14141 D25 3.12141 -0.00000 0.00000 -0.00014 -0.00014 3.12127 D26 -0.01175 -0.00000 0.00000 0.00000 0.00000 -0.01174 D27 3.10559 -0.00000 0.00000 -0.00025 -0.00025 3.10533 D28 -1.07996 -0.00000 0.00000 -0.00028 -0.00028 -1.08024 D29 1.00862 -0.00000 0.00000 -0.00027 -0.00027 1.00835 D30 -0.02405 -0.00000 0.00000 -0.00024 -0.00024 -0.02429 D31 2.07359 -0.00000 0.00000 -0.00027 -0.00027 2.07332 D32 -2.12102 -0.00000 0.00000 -0.00026 -0.00026 -2.12127 D33 -0.00077 0.00001 0.00000 0.00027 0.00027 -0.00050 D34 -3.13703 0.00000 0.00000 0.00006 0.00006 -3.13697 D35 3.13234 0.00000 0.00000 0.00013 0.00013 3.13247 D36 -0.00392 -0.00000 0.00000 -0.00008 -0.00008 -0.00401 D37 0.00604 -0.00001 0.00000 -0.00030 -0.00030 0.00575 D38 -3.13321 -0.00000 0.00000 -0.00014 -0.00014 -3.13335 D39 -3.14091 -0.00000 0.00000 -0.00008 -0.00008 -3.14099 D40 0.00303 0.00000 0.00000 0.00007 0.00007 0.00310 D41 -0.00170 0.00000 0.00000 0.00018 0.00018 -0.00151 D42 -3.13443 0.00000 0.00000 0.00010 0.00010 -3.13433 D43 3.13756 0.00000 0.00000 0.00003 0.00003 3.13759 D44 0.00482 -0.00000 0.00000 -0.00005 -0.00005 0.00478 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001049 0.001800 YES RMS Displacement 0.000275 0.001200 YES Predicted change in Energy=-1.461444D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3718 -DE/DX = 0.0 ! ! R2 R(1,17) 1.2165 -DE/DX = 0.0 ! ! R3 R(1,18) 1.5185 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4337 -DE/DX = 0.0 ! ! R5 R(2,22) 1.0082 -DE/DX = 0.0 ! ! R6 R(3,4) 1.401 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3908 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3958 -DE/DX = 0.0 ! ! R9 R(4,13) 1.5062 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3902 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0843 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3896 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0836 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3892 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0831 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0831 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0904 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0938 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0925 -DE/DX = 0.0 ! ! R20 R(18,19) 1.0911 -DE/DX = 0.0 ! ! R21 R(18,20) 1.0906 -DE/DX = 0.0 ! ! R22 R(18,21) 1.0913 -DE/DX = 0.0 ! ! A1 A(2,1,17) 122.8036 -DE/DX = 0.0 ! ! A2 A(2,1,18) 115.3037 -DE/DX = 0.0 ! ! A3 A(17,1,18) 121.8921 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.6591 -DE/DX = 0.0 ! ! A5 A(1,2,22) 118.1271 -DE/DX = 0.0 ! ! A6 A(3,2,22) 118.1669 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0795 -DE/DX = 0.0 ! ! A8 A(2,3,8) 119.0336 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.8861 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.8129 -DE/DX = 0.0 ! ! A11 A(3,4,13) 121.2994 -DE/DX = 0.0 ! ! A12 A(5,4,13) 120.8844 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.4765 -DE/DX = 0.0 ! ! A14 A(4,5,12) 118.9565 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5652 -DE/DX = 0.0 ! ! A16 A(5,6,7) 119.9843 -DE/DX = 0.0 ! ! A17 A(5,6,11) 119.8158 -DE/DX = 0.0 ! ! A18 A(7,6,11) 120.1992 -DE/DX = 0.0 ! ! A19 A(6,7,8) 119.4088 -DE/DX = 0.0 ! ! A20 A(6,7,10) 120.5172 -DE/DX = 0.0 ! ! A21 A(8,7,10) 120.0739 -DE/DX = 0.0 ! ! A22 A(3,8,7) 120.4274 -DE/DX = 0.0 ! ! A23 A(3,8,9) 118.8553 -DE/DX = 0.0 ! ! A24 A(7,8,9) 120.7154 -DE/DX = 0.0 ! ! A25 A(4,13,14) 110.7179 -DE/DX = 0.0 ! ! A26 A(4,13,15) 111.8324 -DE/DX = 0.0 ! ! A27 A(4,13,16) 111.0287 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.7582 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.1508 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.1817 -DE/DX = 0.0 ! ! A31 A(1,18,19) 108.5251 -DE/DX = 0.0 ! ! A32 A(1,18,20) 108.6115 -DE/DX = 0.0 ! ! A33 A(1,18,21) 113.8733 -DE/DX = 0.0 ! ! A34 A(19,18,20) 107.4884 -DE/DX = 0.0 ! ! A35 A(19,18,21) 108.9556 -DE/DX = 0.0 ! ! A36 A(20,18,21) 109.1968 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 0.0308 -DE/DX = 0.0 ! ! D2 D(17,1,2,22) -177.43 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) -179.7003 -DE/DX = 0.0 ! ! D4 D(18,1,2,22) 2.839 -DE/DX = 0.0 ! ! D5 D(2,1,18,19) 118.7442 -DE/DX = 0.0 ! ! D6 D(2,1,18,20) -124.6874 -DE/DX = 0.0 ! ! D7 D(2,1,18,21) -2.7856 -DE/DX = 0.0 ! ! D8 D(17,1,18,19) -60.9895 -DE/DX = 0.0 ! ! D9 D(17,1,18,20) 55.5789 -DE/DX = 0.0 ! ! D10 D(17,1,18,21) 177.4807 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -95.2694 -DE/DX = 0.0 ! ! D12 D(1,2,3,8) 85.0695 -DE/DX = 0.0 ! ! D13 D(22,2,3,4) 82.1904 -DE/DX = 0.0 ! ! D14 D(22,2,3,8) -97.4708 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -178.9112 -DE/DX = 0.0 ! ! D16 D(2,3,4,13) 1.7535 -DE/DX = 0.0 ! ! D17 D(8,3,4,5) 0.7436 -DE/DX = 0.0 ! ! D18 D(8,3,4,13) -178.5917 -DE/DX = 0.0 ! ! D19 D(2,3,8,7) 179.1988 -DE/DX = 0.0 ! ! D20 D(2,3,8,9) -1.2993 -DE/DX = 0.0 ! ! D21 D(4,3,8,7) -0.4596 -DE/DX = 0.0 ! ! D22 D(4,3,8,9) 179.0423 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.4945 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.9888 -DE/DX = 0.0 ! ! D25 D(13,4,5,6) 178.8437 -DE/DX = 0.0 ! ! D26 D(13,4,5,12) -0.673 -DE/DX = 0.0 ! ! D27 D(3,4,13,14) 177.937 -DE/DX = 0.0 ! ! D28 D(3,4,13,15) -61.8769 -DE/DX = 0.0 ! ! D29 D(3,4,13,16) 57.7896 -DE/DX = 0.0 ! ! D30 D(5,4,13,14) -1.378 -DE/DX = 0.0 ! ! D31 D(5,4,13,15) 118.8082 -DE/DX = 0.0 ! ! D32 D(5,4,13,16) -121.5254 -DE/DX = 0.0 ! ! D33 D(4,5,6,7) -0.0442 -DE/DX = 0.0 ! ! D34 D(4,5,6,11) -179.7385 -DE/DX = 0.0 ! ! D35 D(12,5,6,7) 179.4696 -DE/DX = 0.0 ! ! D36 D(12,5,6,11) -0.2248 -DE/DX = 0.0 ! ! D37 D(5,6,7,8) 0.3462 -DE/DX = 0.0 ! ! D38 D(5,6,7,10) -179.5195 -DE/DX = 0.0 ! ! D39 D(11,6,7,8) -179.9607 -DE/DX = 0.0 ! ! D40 D(11,6,7,10) 0.1737 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) -0.0973 -DE/DX = 0.0 ! ! D42 D(6,7,8,9) -179.5898 -DE/DX = 0.0 ! ! D43 D(10,7,8,3) 179.769 -DE/DX = 0.0 ! ! D44 D(10,7,8,9) 0.2764 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011173 -0.083773 0.005280 2 7 0 -0.001364 -0.017254 1.375415 3 6 0 1.197247 -0.008534 2.161985 4 6 0 1.693481 -1.203594 2.698872 5 6 0 2.850704 -1.137193 3.476439 6 6 0 3.501980 0.069148 3.707168 7 6 0 3.002994 1.243909 3.157779 8 6 0 1.848716 1.199607 2.386126 9 1 0 1.445025 2.101327 1.942324 10 1 0 3.507838 2.187391 3.325567 11 1 0 4.401070 0.089022 4.311655 12 1 0 3.250854 -2.051060 3.901316 13 6 0 1.013116 -2.521451 2.436126 14 1 0 1.562084 -3.339049 2.904173 15 1 0 -0.007778 -2.537495 2.828343 16 1 0 0.950265 -2.723358 1.364332 17 8 0 1.006277 -0.141823 -0.659034 18 6 0 -1.387973 -0.073780 -0.635162 19 1 0 -1.465842 0.805880 -1.275996 20 1 0 -1.481474 -0.953331 -1.273129 21 1 0 -2.209230 -0.062729 0.083357 22 1 0 -0.886897 -0.011350 1.857330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.371784 0.000000 3 C 2.473321 1.433680 0.000000 4 C 3.378651 2.455899 1.400951 0.000000 5 C 4.620496 3.715220 2.394907 1.395774 0.000000 6 C 5.105840 4.209270 2.775863 2.430473 1.390199 7 C 4.559188 3.713963 2.412663 2.813484 2.407153 8 C 3.282481 2.434150 1.390775 2.428432 2.766477 9 H 3.263022 2.627131 2.135687 3.399500 3.849345 10 H 5.344710 4.580180 3.393352 3.896590 3.392263 11 H 6.167870 5.292847 3.859415 3.406313 2.145886 12 H 5.448865 4.592762 3.378533 2.142307 1.084340 13 C 3.591720 2.902633 2.534524 1.506214 2.524906 14 H 4.634171 3.976908 3.431659 2.149322 2.614613 15 H 3.740381 2.909064 2.879542 2.165719 3.248352 16 H 3.120704 2.868574 2.840338 2.154773 3.254010 17 O 1.216506 2.273729 2.830616 3.588194 4.636250 18 C 1.518500 2.443010 3.809416 4.678420 6.000208 19 H 2.132888 3.138826 4.424368 5.460667 6.707738 20 H 2.133600 3.175178 4.457376 5.091146 6.431172 21 H 2.199544 2.558545 3.990954 4.834630 6.186308 22 H 2.049934 1.008189 2.106295 2.964454 4.225955 6 7 8 9 10 6 C 0.000000 7 C 1.389561 0.000000 8 C 2.399244 1.389161 0.000000 9 H 3.387549 2.154011 1.083063 0.000000 10 H 2.152349 1.083133 2.147313 2.485149 0.000000 11 H 1.083588 2.149375 3.384608 4.289674 2.484630 12 H 2.143838 3.386902 3.850796 4.933659 4.285090 13 C 3.810669 4.319530 3.814053 4.669097 5.402586 14 H 4.002974 4.810826 4.577109 5.525989 5.874102 15 H 4.459296 4.844821 4.196195 4.941086 5.910273 16 H 4.449519 4.813455 4.152219 4.884306 5.873931 17 O 5.033564 4.524953 3.432512 3.462844 5.249771 18 C 6.541245 5.950067 4.607152 4.404589 6.690981 19 H 7.074882 6.310367 4.955044 4.528678 6.915233 20 H 7.119244 6.676172 5.395874 5.313613 7.476990 21 H 6.765154 6.190852 4.833546 4.635998 6.946929 22 H 4.763467 4.289300 3.038030 3.147776 5.128731 11 12 13 14 15 11 H 0.000000 12 H 2.464007 0.000000 13 C 4.670162 2.715791 0.000000 14 H 4.668246 2.346306 1.090367 0.000000 15 H 5.341980 3.465050 1.093762 1.764287 0.000000 16 H 5.338937 3.490126 1.092455 1.767628 1.759466 17 O 6.023758 5.429558 3.904189 4.819504 4.350787 18 C 7.616464 6.782918 4.603165 5.647274 4.468858 19 H 8.133658 7.563986 5.567424 6.619863 5.490875 20 H 8.178059 7.097522 4.737146 5.692517 4.637179 21 H 7.848414 6.952898 4.686614 5.737080 4.301837 22 H 5.830642 5.045719 3.200885 4.262273 2.845544 16 17 18 19 20 16 H 0.000000 17 O 3.280468 0.000000 18 C 4.060246 2.395335 0.000000 19 H 5.026373 2.718484 1.091115 0.000000 20 H 4.000319 2.687854 1.090576 1.759283 0.000000 21 H 4.324610 3.301043 1.091263 1.776217 1.778443 22 H 3.312582 3.151701 2.543126 3.289495 3.322744 21 22 21 H 0.000000 22 H 2.213184 0.000000 Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.135185 -0.272255 0.228884 2 7 0 -1.131171 -0.098701 -0.689608 3 6 0 0.263305 -0.189212 -0.369168 4 6 0 0.992347 0.969827 -0.072874 5 6 0 2.351984 0.829529 0.209769 6 6 0 2.968583 -0.416449 0.209842 7 6 0 2.228521 -1.557535 -0.074957 8 6 0 0.875245 -1.438118 -0.365046 9 1 0 0.276921 -2.314067 -0.583561 10 1 0 2.698447 -2.533403 -0.069685 11 1 0 4.025150 -0.494708 0.437232 12 1 0 2.934086 1.714566 0.441417 13 6 0 0.332309 2.323413 -0.043950 14 1 0 1.048050 3.095599 0.239498 15 1 0 -0.082389 2.594661 -1.019023 16 1 0 -0.491179 2.342743 0.673653 17 8 0 -1.921004 -0.518798 1.400733 18 6 0 -3.545479 -0.141624 -0.318701 19 1 0 -4.063793 -1.090418 -0.171483 20 1 0 -4.075393 0.614753 0.261334 21 1 0 -3.585741 0.123909 -1.376399 22 1 0 -1.387720 0.142199 -1.634380 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1414250 0.7535445 0.6282208 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.08677 -14.34622 -10.27627 -10.21541 -10.19094 Alpha occ. eigenvalues -- -10.17931 -10.17926 -10.17893 -10.17716 -10.17702 Alpha occ. eigenvalues -- -10.17283 -1.04170 -0.93844 -0.86068 -0.78290 Alpha occ. eigenvalues -- -0.76498 -0.73156 -0.69452 -0.62738 -0.60334 Alpha occ. eigenvalues -- -0.58478 -0.54001 -0.49501 -0.48546 -0.47671 Alpha occ. eigenvalues -- -0.44912 -0.44318 -0.42795 -0.42156 -0.41091 Alpha occ. eigenvalues -- -0.40823 -0.39745 -0.37372 -0.36563 -0.35997 Alpha occ. eigenvalues -- -0.35313 -0.27404 -0.26048 -0.25971 -0.25383 Alpha virt. eigenvalues -- -0.02453 -0.01743 -0.00937 0.00774 0.01263 Alpha virt. eigenvalues -- 0.01639 0.02421 0.03198 0.03867 0.04951 Alpha virt. eigenvalues -- 0.05300 0.05869 0.06020 0.06512 0.07116 Alpha virt. eigenvalues -- 0.08153 0.09089 0.09214 0.09854 0.10319 Alpha virt. eigenvalues -- 0.10965 0.12013 0.12876 0.13230 0.13504 Alpha virt. eigenvalues -- 0.14329 0.14629 0.15159 0.15839 0.16596 Alpha virt. eigenvalues -- 0.16656 0.17368 0.18468 0.18547 0.18990 Alpha virt. eigenvalues -- 0.19453 0.20253 0.20401 0.20658 0.21218 Alpha virt. eigenvalues -- 0.21386 0.21644 0.22527 0.22757 0.23391 Alpha virt. eigenvalues -- 0.23691 0.23811 0.24044 0.25068 0.26376 Alpha virt. eigenvalues -- 0.26624 0.26868 0.27455 0.28670 0.29484 Alpha virt. eigenvalues -- 0.30213 0.30674 0.31843 0.32269 0.33743 Alpha virt. eigenvalues -- 0.34555 0.35080 0.35769 0.36366 0.37719 Alpha virt. eigenvalues -- 0.38693 0.41300 0.43997 0.44183 0.45515 Alpha virt. eigenvalues -- 0.46312 0.47409 0.49385 0.50449 0.50854 Alpha virt. eigenvalues -- 0.51534 0.51812 0.53074 0.54043 0.54386 Alpha virt. eigenvalues -- 0.55133 0.55595 0.55973 0.56470 0.58331 Alpha virt. eigenvalues -- 0.60587 0.60966 0.62284 0.62948 0.63126 Alpha virt. eigenvalues -- 0.63354 0.63995 0.64538 0.64893 0.65480 Alpha virt. eigenvalues -- 0.66014 0.67250 0.67960 0.69304 0.69600 Alpha virt. eigenvalues -- 0.70838 0.71388 0.71944 0.73118 0.73844 Alpha virt. eigenvalues -- 0.75743 0.76622 0.77992 0.79196 0.80089 Alpha virt. eigenvalues -- 0.80991 0.81560 0.82004 0.82666 0.83116 Alpha virt. eigenvalues -- 0.84064 0.85067 0.85883 0.87267 0.87777 Alpha virt. eigenvalues -- 0.88437 0.90636 0.92004 0.94526 0.98145 Alpha virt. eigenvalues -- 0.98767 1.01441 1.02682 1.04569 1.06373 Alpha virt. eigenvalues -- 1.07879 1.10791 1.10949 1.12202 1.12930 Alpha virt. eigenvalues -- 1.15256 1.16974 1.18018 1.18546 1.19997 Alpha virt. eigenvalues -- 1.21825 1.22592 1.23505 1.24881 1.25637 Alpha virt. eigenvalues -- 1.27004 1.28976 1.30652 1.31982 1.32858 Alpha virt. eigenvalues -- 1.33542 1.34435 1.36757 1.37744 1.38863 Alpha virt. eigenvalues -- 1.42801 1.43347 1.45393 1.46378 1.47941 Alpha virt. eigenvalues -- 1.49338 1.50842 1.53647 1.54936 1.57435 Alpha virt. eigenvalues -- 1.59157 1.62583 1.63284 1.64315 1.67010 Alpha virt. eigenvalues -- 1.68253 1.70439 1.72089 1.76208 1.77123 Alpha virt. eigenvalues -- 1.78631 1.79866 1.83730 1.85238 1.85507 Alpha virt. eigenvalues -- 1.89526 1.91702 1.92500 1.96309 1.98498 Alpha virt. eigenvalues -- 2.00789 2.01042 2.04724 2.13930 2.15105 Alpha virt. eigenvalues -- 2.16298 2.19833 2.22123 2.22301 2.25934 Alpha virt. eigenvalues -- 2.28726 2.29582 2.31759 2.34165 2.34736 Alpha virt. eigenvalues -- 2.35732 2.36317 2.37162 2.43595 2.46769 Alpha virt. eigenvalues -- 2.51547 2.55265 2.56539 2.64272 2.64809 Alpha virt. eigenvalues -- 2.66365 2.66995 2.67407 2.68455 2.69712 Alpha virt. eigenvalues -- 2.74486 2.75417 2.77228 2.77334 2.79249 Alpha virt. eigenvalues -- 2.84071 2.84625 2.85174 2.87214 2.88827 Alpha virt. eigenvalues -- 2.91020 2.93816 2.94393 2.99499 3.03931 Alpha virt. eigenvalues -- 3.07427 3.11348 3.12927 3.13622 3.15569 Alpha virt. eigenvalues -- 3.18428 3.19953 3.20733 3.24014 3.24431 Alpha virt. eigenvalues -- 3.25540 3.27589 3.28696 3.30195 3.31580 Alpha virt. eigenvalues -- 3.34251 3.35392 3.36680 3.36909 3.41434 Alpha virt. eigenvalues -- 3.43724 3.45462 3.45988 3.47130 3.49070 Alpha virt. eigenvalues -- 3.49968 3.51487 3.53764 3.54053 3.55214 Alpha virt. eigenvalues -- 3.56722 3.58236 3.59213 3.61386 3.63078 Alpha virt. eigenvalues -- 3.63773 3.65912 3.67342 3.69760 3.71756 Alpha virt. eigenvalues -- 3.74937 3.79478 3.80554 3.82316 3.82901 Alpha virt. eigenvalues -- 3.86326 3.88834 3.93157 3.94537 3.95913 Alpha virt. eigenvalues -- 3.98466 3.99143 4.06388 4.14315 4.20653 Alpha virt. eigenvalues -- 4.21674 4.22630 4.28981 4.31113 4.35703 Alpha virt. eigenvalues -- 4.37664 4.42526 4.59094 4.63600 4.80411 Alpha virt. eigenvalues -- 4.87430 5.02487 5.04894 5.07449 5.11558 Alpha virt. eigenvalues -- 5.17609 5.22575 5.31594 5.37553 5.42426 Alpha virt. eigenvalues -- 5.68773 6.11771 6.85760 6.90597 7.08737 Alpha virt. eigenvalues -- 7.25186 7.30318 23.63833 23.94186 23.97384 Alpha virt. eigenvalues -- 24.02118 24.07576 24.09592 24.13874 24.15021 Alpha virt. eigenvalues -- 24.27184 35.71228 50.06991 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.127928 0.249191 0.219864 -0.007417 -0.033583 -0.007164 2 N 0.249191 6.975744 -0.136882 -0.122105 -0.159166 -0.008920 3 C 0.219864 -0.136882 12.353450 -3.447646 1.935976 -1.041685 4 C -0.007417 -0.122105 -3.447646 9.595941 -2.008844 0.838666 5 C -0.033583 -0.159166 1.935976 -2.008844 8.372163 -0.436356 6 C -0.007164 -0.008920 -1.041685 0.838666 -0.436356 5.583944 7 C -0.104755 0.002309 0.442616 -1.298898 0.801112 0.105163 8 C -0.091308 0.260429 -2.508524 0.613015 -1.639052 0.508356 9 H -0.001847 0.005965 -0.150872 0.017537 -0.016303 0.035532 10 H -0.000454 -0.001318 0.017303 0.003254 0.023754 -0.054638 11 H 0.000083 0.000480 -0.012229 0.031459 -0.070854 0.412357 12 H 0.000181 -0.001319 -0.000545 -0.063014 0.376472 -0.021453 13 C -0.085616 0.158664 -1.302692 0.653143 -0.223645 0.042959 14 H 0.000339 -0.001875 0.052015 -0.072077 -0.032753 0.013090 15 H -0.002896 -0.003308 -0.056177 -0.026284 0.012768 -0.001107 16 H 0.015801 -0.002904 -0.005022 -0.015479 -0.030898 -0.001272 17 O 0.438822 -0.090502 0.280643 -0.081228 -0.012464 -0.002442 18 C 0.026061 -0.143137 0.049005 -0.023969 -0.000384 0.001570 19 H -0.034345 -0.001328 -0.006747 -0.008352 -0.000688 0.000123 20 H -0.027884 -0.003883 -0.006611 0.011908 0.001452 -0.000059 21 H -0.084652 0.028288 -0.000428 -0.001374 0.000382 0.000051 22 H -0.037400 0.324232 0.013522 -0.012282 -0.003289 0.003479 7 8 9 10 11 12 1 C -0.104755 -0.091308 -0.001847 -0.000454 0.000083 0.000181 2 N 0.002309 0.260429 0.005965 -0.001318 0.000480 -0.001319 3 C 0.442616 -2.508524 -0.150872 0.017303 -0.012229 -0.000545 4 C -1.298898 0.613015 0.017537 0.003254 0.031459 -0.063014 5 C 0.801112 -1.639052 -0.016303 0.023754 -0.070854 0.376472 6 C 0.105163 0.508356 0.035532 -0.054638 0.412357 -0.021453 7 C 5.970690 0.050918 -0.057366 0.423203 -0.061848 0.028784 8 C 0.050918 8.292401 0.509009 -0.075692 0.033546 -0.001133 9 H -0.057366 0.509009 0.573381 -0.005623 -0.000441 0.000099 10 H 0.423203 -0.075692 -0.005623 0.591441 -0.005465 -0.000493 11 H -0.061848 0.033546 -0.000441 -0.005465 0.590594 -0.005905 12 H 0.028784 -0.001133 0.000099 -0.000493 -0.005905 0.594738 13 C -0.056728 -0.020590 0.000890 0.000419 0.003777 0.005099 14 H -0.000122 0.001193 0.000024 -0.000001 -0.000089 0.005192 15 H -0.000356 0.027531 -0.000014 -0.000003 0.000016 0.000361 16 H -0.001240 -0.010553 -0.000004 -0.000004 0.000016 0.000291 17 O -0.034161 -0.087284 -0.000220 0.000039 -0.000006 0.000035 18 C -0.010149 -0.033325 -0.000850 -0.000085 0.000008 -0.000028 19 H 0.000882 0.009903 -0.000027 0.000000 -0.000000 -0.000000 20 H -0.000992 -0.010452 0.000012 -0.000000 -0.000000 0.000000 21 H 0.002101 0.007717 0.000019 0.000000 0.000000 -0.000000 22 H -0.004865 0.011027 0.000330 0.000020 -0.000001 0.000017 13 14 15 16 17 18 1 C -0.085616 0.000339 -0.002896 0.015801 0.438822 0.026061 2 N 0.158664 -0.001875 -0.003308 -0.002904 -0.090502 -0.143137 3 C -1.302692 0.052015 -0.056177 -0.005022 0.280643 0.049005 4 C 0.653143 -0.072077 -0.026284 -0.015479 -0.081228 -0.023969 5 C -0.223645 -0.032753 0.012768 -0.030898 -0.012464 -0.000384 6 C 0.042959 0.013090 -0.001107 -0.001272 -0.002442 0.001570 7 C -0.056728 -0.000122 -0.000356 -0.001240 -0.034161 -0.010149 8 C -0.020590 0.001193 0.027531 -0.010553 -0.087284 -0.033325 9 H 0.000890 0.000024 -0.000014 -0.000004 -0.000220 -0.000850 10 H 0.000419 -0.000001 -0.000003 -0.000004 0.000039 -0.000085 11 H 0.003777 -0.000089 0.000016 0.000016 -0.000006 0.000008 12 H 0.005099 0.005192 0.000361 0.000291 0.000035 -0.000028 13 C 6.095586 0.405982 0.400029 0.422693 -0.033682 -0.055978 14 H 0.405982 0.559803 -0.026112 -0.023065 -0.000061 0.000237 15 H 0.400029 -0.026112 0.582737 -0.037488 0.000399 0.001441 16 H 0.422693 -0.023065 -0.037488 0.543505 0.001539 -0.002747 17 O -0.033682 -0.000061 0.000399 0.001539 8.073617 -0.010864 18 C -0.055978 0.000237 0.001441 -0.002747 -0.010864 5.452609 19 H -0.001262 -0.000000 -0.000002 -0.000003 -0.001190 0.416715 20 H -0.002015 -0.000002 -0.000015 0.000038 -0.001345 0.414819 21 H 0.004062 0.000001 -0.000021 0.000005 0.006793 0.404530 22 H -0.023432 0.000043 0.002637 -0.001218 0.004487 0.020913 19 20 21 22 1 C -0.034345 -0.027884 -0.084652 -0.037400 2 N -0.001328 -0.003883 0.028288 0.324232 3 C -0.006747 -0.006611 -0.000428 0.013522 4 C -0.008352 0.011908 -0.001374 -0.012282 5 C -0.000688 0.001452 0.000382 -0.003289 6 C 0.000123 -0.000059 0.000051 0.003479 7 C 0.000882 -0.000992 0.002101 -0.004865 8 C 0.009903 -0.010452 0.007717 0.011027 9 H -0.000027 0.000012 0.000019 0.000330 10 H 0.000000 -0.000000 0.000000 0.000020 11 H -0.000000 -0.000000 0.000000 -0.000001 12 H -0.000000 0.000000 -0.000000 0.000017 13 C -0.001262 -0.002015 0.004062 -0.023432 14 H -0.000000 -0.000002 0.000001 0.000043 15 H -0.000002 -0.000015 -0.000021 0.002637 16 H -0.000003 0.000038 0.000005 -0.001218 17 O -0.001190 -0.001345 0.006793 0.004487 18 C 0.416715 0.414819 0.404530 0.020913 19 H 0.527767 -0.021690 -0.028565 -0.000642 20 H -0.021690 0.525752 -0.029445 -0.000559 21 H -0.028565 -0.029445 0.578634 0.002981 22 H -0.000642 -0.000559 0.002981 0.477382 Mulliken charges: 1 1 C 0.441051 2 N -0.328656 3 C -0.688335 4 C 1.424046 5 C -0.855802 6 C 0.029807 7 C -0.196298 8 C 0.152868 9 H 0.090768 10 H 0.084343 11 H 0.084502 12 H 0.082623 13 C -0.387662 14 H 0.118237 15 H 0.125863 16 H 0.148005 17 O -0.450927 18 C -0.506394 19 H 0.149452 20 H 0.150968 21 H 0.108921 22 H 0.222620 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.441051 2 N -0.106036 3 C -0.688335 4 C 1.424046 5 C -0.773179 6 C 0.114310 7 C -0.111955 8 C 0.243636 13 C 0.004443 17 O -0.450927 18 C -0.097053 Electronic spatial extent (au): = 1894.8924 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1544 Y= 1.0979 Z= -3.4274 Tot= 3.6023 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.7707 YY= -61.4458 ZZ= -71.1992 XY= -1.5810 XZ= 8.3129 YZ= 2.1044 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.0346 YY= 2.3594 ZZ= -7.3940 XY= -1.5810 XZ= 8.3129 YZ= 2.1044 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.9666 YYY= -4.8776 ZZZ= -10.8869 XYY= 2.4557 XXY= -0.1713 XXZ= -4.4192 XZZ= -4.4755 YZZ= 5.8934 YYZ= 0.6815 XYZ= -2.2766 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1648.0583 YYYY= -592.3396 ZZZZ= -208.6906 XXXY= -3.3420 XXXZ= 36.1745 YYYX= 2.9848 YYYZ= 5.4187 ZZZX= 20.1113 ZZZY= -2.4553 XXYY= -376.7621 XXZZ= -363.0055 YYZZ= -144.0644 XXYZ= 9.2065 YYXZ= 1.6859 ZZXY= -4.6582 N-N= 5.846049427654D+02 E-N=-2.285943282080D+03 KE= 4.777072111057D+02 B after Tr= 0.005629 0.087713 0.003049 Rot= 0.999984 -0.005646 0.000484 0.000283 Ang= -0.65 deg. Final structure in terms of initial Z-matrix: C N,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 H,8,B8,7,A7,6,D6,0 H,7,B9,6,A8,5,D7,0 H,6,B10,7,A9,8,D8,0 H,5,B11,6,A10,7,D9,0 C,4,B12,3,A11,8,D10,0 H,13,B13,4,A12,3,D11,0 H,13,B14,4,A13,3,D12,0 H,13,B15,4,A14,3,D13,0 O,1,B16,2,A15,3,D14,0 C,1,B17,2,A16,3,D15,0 H,18,B18,1,A17,2,D16,0 H,18,B19,1,A18,2,D17,0 H,18,B20,1,A19,2,D18,0 H,2,B21,1,A20,17,D19,0 Variables: B1=1.37178428 B2=1.43367965 B3=1.40095131 B4=1.39577396 B5=1.3901995 B6=1.38956076 B7=1.38916096 B8=1.08306337 B9=1.08313324 B10=1.08358833 B11=1.08434003 B12=1.50621399 B13=1.09036709 B14=1.09376238 B15=1.09245542 B16=1.21650582 B17=1.51850028 B18=1.0911155 B19=1.090576 B20=1.09126307 B21=1.00818916 A1=123.65908945 A2=120.07946289 A3=117.81286773 A4=121.47651896 A5=119.98432154 A6=119.40879161 A7=120.71538183 A8=120.51719835 A9=120.19919805 A10=119.56522953 A11=121.29935831 A12=110.7179118 A13=111.83236921 A14=111.02871976 A15=122.80360157 A16=115.30370915 A17=108.52513873 A18=108.61149296 A19=113.87330848 A20=118.12713158 D1=-95.2693626 D2=-178.91122542 D3=-0.49450732 D4=-0.04418015 D5=0.34617561 D6=-179.58981617 D7=-179.51948169 D8=-179.96065228 D9=179.46959865 D10=-178.5917346 D11=177.93695916 D12=-61.87687039 D13=57.78960057 D14=0.03075635 D15=-179.70028021 D16=118.74418636 D17=-124.68737786 D18=-2.78558678 D19=-177.42997066 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FTS\RB3LYP\6-311+G(2d,p)\C9H11N1O1\ANZOVINO\22-Ma y-2026\0\\#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) FREQ\\ C9H11ON 2-methylacetanilide\\0,1\C,-0.0111729906,-0.0837728114,0.00527 9972\N,-0.0013644597,-0.0172539823,1.375415426\C,1.1972470809,-0.00853 35402,2.161984987\C,1.6934812162,-1.2035938315,2.6988715261\C,2.850703 7819,-1.1371930862,3.4764394178\C,3.501979631,0.0691479315,3.707168166 7\C,3.0029939007,1.2439092031,3.1577791369\C,1.8487163754,1.1996067823 ,2.3861258147\H,1.4450251367,2.1013272502,1.9423242237\H,3.5078379749, 2.1873907083,3.3255668928\H,4.401070453,0.0890218288,4.3116550487\H,3. 2508535745,-2.0510604455,3.9013157561\C,1.0131158139,-2.5214512725,2.4 361258672\H,1.5620840726,-3.339049209,2.904172716\H,-0.0077781265,-2.5 374945936,2.8283430478\H,0.9502653115,-2.7233575555,1.364331802\O,1.00 62765076,-0.1418229711,-0.659034047\C,-1.3879727085,-0.0737798099,-0.6 351618995\H,-1.4658422895,0.8058795296,-1.2759963552\H,-1.4814738912,- 0.9533313557,-1.2731294739\H,-2.2092299311,-0.0627285255,0.0833570802\ H,-0.8868974038,-0.0113501617,1.8573302831\\Version=ES64L-G16RevC.01\S tate=1-A\HF=-479.7248146\RMSD=6.108e-09\RMSF=1.275e-05\Dipole=-0.98726 84,-0.0760975,1.0139466\Quadrupole=4.9544195,2.0541836,-7.0086031,0.01 65605,5.1357806,-0.600973\PG=C01 [X(C9H11N1O1)]\\@ The archive entry for this job was punched. Democracy is the recurrent suspicion that more than half of the people are right more than half of the time. -- E. B. White Job cpu time: 0 days 2 hours 52 minutes 1.4 seconds. Elapsed time: 0 days 0 hours 10 minutes 52.1 seconds. File lengths (MBytes): RWF= 84 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Fri May 22 12:29:09 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/385235/Gau-303850.chk" --------------------------- C9H11ON 2-methylacetanilide --------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0111729906,-0.0837728114,0.005279972 N,0,-0.0013644597,-0.0172539823,1.375415426 C,0,1.1972470809,-0.0085335402,2.161984987 C,0,1.6934812162,-1.2035938315,2.6988715261 C,0,2.8507037819,-1.1371930862,3.4764394178 C,0,3.501979631,0.0691479315,3.7071681667 C,0,3.0029939007,1.2439092031,3.1577791369 C,0,1.8487163754,1.1996067823,2.3861258147 H,0,1.4450251367,2.1013272502,1.9423242237 H,0,3.5078379749,2.1873907083,3.3255668928 H,0,4.401070453,0.0890218288,4.3116550487 H,0,3.2508535745,-2.0510604455,3.9013157561 C,0,1.0131158139,-2.5214512725,2.4361258672 H,0,1.5620840726,-3.339049209,2.904172716 H,0,-0.0077781265,-2.5374945936,2.8283430478 H,0,0.9502653115,-2.7233575555,1.364331802 O,0,1.0062765076,-0.1418229711,-0.659034047 C,0,-1.3879727085,-0.0737798099,-0.6351618995 H,0,-1.4658422895,0.8058795296,-1.2759963552 H,0,-1.4814738912,-0.9533313557,-1.2731294739 H,0,-2.2092299311,-0.0627285255,0.0833570802 H,0,-0.8868974038,-0.0113501617,1.8573302831 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3718 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.2165 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.5185 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4337 calculate D2E/DX2 analytically ! ! R5 R(2,22) 1.0082 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.401 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.3908 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3958 calculate D2E/DX2 analytically ! ! R9 R(4,13) 1.5062 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3902 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0843 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3896 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.0836 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3892 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0831 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.0831 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0904 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0938 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.0925 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.0911 calculate D2E/DX2 analytically ! ! R21 R(18,20) 1.0906 calculate D2E/DX2 analytically ! ! R22 R(18,21) 1.0913 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 122.8036 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 115.3037 calculate D2E/DX2 analytically ! ! A3 A(17,1,18) 121.8921 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 123.6591 calculate D2E/DX2 analytically ! ! A5 A(1,2,22) 118.1271 calculate D2E/DX2 analytically ! ! A6 A(3,2,22) 118.1669 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.0795 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 119.0336 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 120.8861 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.8129 calculate D2E/DX2 analytically ! ! A11 A(3,4,13) 121.2994 calculate D2E/DX2 analytically ! ! A12 A(5,4,13) 120.8844 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.4765 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 118.9565 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.5652 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 119.9843 calculate D2E/DX2 analytically ! ! A17 A(5,6,11) 119.8158 calculate D2E/DX2 analytically ! ! A18 A(7,6,11) 120.1992 calculate D2E/DX2 analytically ! ! A19 A(6,7,8) 119.4088 calculate D2E/DX2 analytically ! ! A20 A(6,7,10) 120.5172 calculate D2E/DX2 analytically ! ! A21 A(8,7,10) 120.0739 calculate D2E/DX2 analytically ! ! A22 A(3,8,7) 120.4274 calculate D2E/DX2 analytically ! ! A23 A(3,8,9) 118.8553 calculate D2E/DX2 analytically ! ! A24 A(7,8,9) 120.7154 calculate D2E/DX2 analytically ! ! A25 A(4,13,14) 110.7179 calculate D2E/DX2 analytically ! ! A26 A(4,13,15) 111.8324 calculate D2E/DX2 analytically ! ! A27 A(4,13,16) 111.0287 calculate D2E/DX2 analytically ! ! A28 A(14,13,15) 107.7582 calculate D2E/DX2 analytically ! ! A29 A(14,13,16) 108.1508 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 107.1817 calculate D2E/DX2 analytically ! ! A31 A(1,18,19) 108.5251 calculate D2E/DX2 analytically ! ! A32 A(1,18,20) 108.6115 calculate D2E/DX2 analytically ! ! A33 A(1,18,21) 113.8733 calculate D2E/DX2 analytically ! ! A34 A(19,18,20) 107.4884 calculate D2E/DX2 analytically ! ! A35 A(19,18,21) 108.9556 calculate D2E/DX2 analytically ! ! A36 A(20,18,21) 109.1968 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) 0.0308 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,22) -177.43 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,3) -179.7003 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,22) 2.839 calculate D2E/DX2 analytically ! ! D5 D(2,1,18,19) 118.7442 calculate D2E/DX2 analytically ! ! D6 D(2,1,18,20) -124.6874 calculate D2E/DX2 analytically ! ! D7 D(2,1,18,21) -2.7856 calculate D2E/DX2 analytically ! ! D8 D(17,1,18,19) -60.9895 calculate D2E/DX2 analytically ! ! D9 D(17,1,18,20) 55.5789 calculate D2E/DX2 analytically ! ! D10 D(17,1,18,21) 177.4807 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -95.2694 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,8) 85.0695 calculate D2E/DX2 analytically ! ! D13 D(22,2,3,4) 82.1904 calculate D2E/DX2 analytically ! ! D14 D(22,2,3,8) -97.4708 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -178.9112 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,13) 1.7535 calculate D2E/DX2 analytically ! ! D17 D(8,3,4,5) 0.7436 calculate D2E/DX2 analytically ! ! D18 D(8,3,4,13) -178.5917 calculate D2E/DX2 analytically ! ! D19 D(2,3,8,7) 179.1988 calculate D2E/DX2 analytically ! ! D20 D(2,3,8,9) -1.2993 calculate D2E/DX2 analytically ! ! D21 D(4,3,8,7) -0.4596 calculate D2E/DX2 analytically ! ! D22 D(4,3,8,9) 179.0423 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.4945 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.9888 calculate D2E/DX2 analytically ! ! D25 D(13,4,5,6) 178.8437 calculate D2E/DX2 analytically ! ! D26 D(13,4,5,12) -0.673 calculate D2E/DX2 analytically ! ! D27 D(3,4,13,14) 177.937 calculate D2E/DX2 analytically ! ! D28 D(3,4,13,15) -61.8769 calculate D2E/DX2 analytically ! ! D29 D(3,4,13,16) 57.7896 calculate D2E/DX2 analytically ! ! D30 D(5,4,13,14) -1.378 calculate D2E/DX2 analytically ! ! D31 D(5,4,13,15) 118.8082 calculate D2E/DX2 analytically ! ! D32 D(5,4,13,16) -121.5254 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,7) -0.0442 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,11) -179.7385 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,7) 179.4696 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,11) -0.2248 calculate D2E/DX2 analytically ! ! D37 D(5,6,7,8) 0.3462 calculate D2E/DX2 analytically ! ! D38 D(5,6,7,10) -179.5195 calculate D2E/DX2 analytically ! ! D39 D(11,6,7,8) -179.9607 calculate D2E/DX2 analytically ! ! D40 D(11,6,7,10) 0.1737 calculate D2E/DX2 analytically ! ! D41 D(6,7,8,3) -0.0973 calculate D2E/DX2 analytically ! ! D42 D(6,7,8,9) -179.5898 calculate D2E/DX2 analytically ! ! D43 D(10,7,8,3) 179.769 calculate D2E/DX2 analytically ! ! D44 D(10,7,8,9) 0.2764 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011173 -0.083773 0.005280 2 7 0 -0.001364 -0.017254 1.375415 3 6 0 1.197247 -0.008534 2.161985 4 6 0 1.693481 -1.203594 2.698872 5 6 0 2.850704 -1.137193 3.476439 6 6 0 3.501980 0.069148 3.707168 7 6 0 3.002994 1.243909 3.157779 8 6 0 1.848716 1.199607 2.386126 9 1 0 1.445025 2.101327 1.942324 10 1 0 3.507838 2.187391 3.325567 11 1 0 4.401070 0.089022 4.311655 12 1 0 3.250854 -2.051060 3.901316 13 6 0 1.013116 -2.521451 2.436126 14 1 0 1.562084 -3.339049 2.904173 15 1 0 -0.007778 -2.537495 2.828343 16 1 0 0.950265 -2.723358 1.364332 17 8 0 1.006277 -0.141823 -0.659034 18 6 0 -1.387973 -0.073780 -0.635162 19 1 0 -1.465842 0.805880 -1.275996 20 1 0 -1.481474 -0.953331 -1.273129 21 1 0 -2.209230 -0.062729 0.083357 22 1 0 -0.886897 -0.011350 1.857330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.371784 0.000000 3 C 2.473321 1.433680 0.000000 4 C 3.378651 2.455899 1.400951 0.000000 5 C 4.620496 3.715220 2.394907 1.395774 0.000000 6 C 5.105840 4.209270 2.775863 2.430473 1.390199 7 C 4.559188 3.713963 2.412663 2.813484 2.407153 8 C 3.282481 2.434150 1.390775 2.428432 2.766477 9 H 3.263022 2.627131 2.135687 3.399500 3.849345 10 H 5.344710 4.580180 3.393352 3.896590 3.392263 11 H 6.167870 5.292847 3.859415 3.406313 2.145886 12 H 5.448865 4.592762 3.378533 2.142307 1.084340 13 C 3.591720 2.902633 2.534524 1.506214 2.524906 14 H 4.634171 3.976908 3.431659 2.149322 2.614613 15 H 3.740381 2.909064 2.879542 2.165719 3.248352 16 H 3.120704 2.868574 2.840338 2.154773 3.254010 17 O 1.216506 2.273729 2.830616 3.588194 4.636250 18 C 1.518500 2.443010 3.809416 4.678420 6.000208 19 H 2.132888 3.138826 4.424368 5.460667 6.707738 20 H 2.133600 3.175178 4.457376 5.091146 6.431172 21 H 2.199544 2.558545 3.990954 4.834630 6.186308 22 H 2.049934 1.008189 2.106295 2.964454 4.225955 6 7 8 9 10 6 C 0.000000 7 C 1.389561 0.000000 8 C 2.399244 1.389161 0.000000 9 H 3.387549 2.154011 1.083063 0.000000 10 H 2.152349 1.083133 2.147313 2.485149 0.000000 11 H 1.083588 2.149375 3.384608 4.289674 2.484630 12 H 2.143838 3.386902 3.850796 4.933659 4.285090 13 C 3.810669 4.319530 3.814053 4.669097 5.402586 14 H 4.002974 4.810826 4.577109 5.525989 5.874102 15 H 4.459296 4.844821 4.196195 4.941086 5.910273 16 H 4.449519 4.813455 4.152219 4.884306 5.873931 17 O 5.033564 4.524953 3.432512 3.462844 5.249771 18 C 6.541245 5.950067 4.607152 4.404589 6.690981 19 H 7.074882 6.310367 4.955044 4.528678 6.915233 20 H 7.119244 6.676172 5.395874 5.313613 7.476990 21 H 6.765154 6.190852 4.833546 4.635998 6.946929 22 H 4.763467 4.289300 3.038030 3.147776 5.128731 11 12 13 14 15 11 H 0.000000 12 H 2.464007 0.000000 13 C 4.670162 2.715791 0.000000 14 H 4.668246 2.346306 1.090367 0.000000 15 H 5.341980 3.465050 1.093762 1.764287 0.000000 16 H 5.338937 3.490126 1.092455 1.767628 1.759466 17 O 6.023758 5.429558 3.904189 4.819504 4.350787 18 C 7.616464 6.782918 4.603165 5.647274 4.468858 19 H 8.133658 7.563986 5.567424 6.619863 5.490875 20 H 8.178059 7.097522 4.737146 5.692517 4.637179 21 H 7.848414 6.952898 4.686614 5.737080 4.301837 22 H 5.830642 5.045719 3.200885 4.262273 2.845544 16 17 18 19 20 16 H 0.000000 17 O 3.280468 0.000000 18 C 4.060246 2.395335 0.000000 19 H 5.026373 2.718484 1.091115 0.000000 20 H 4.000319 2.687854 1.090576 1.759283 0.000000 21 H 4.324610 3.301043 1.091263 1.776217 1.778443 22 H 3.312582 3.151701 2.543126 3.289495 3.322744 21 22 21 H 0.000000 22 H 2.213184 0.000000 Stoichiometry C9H11NO Framework group C1[X(C9H11NO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.135185 -0.272255 0.228884 2 7 0 -1.131171 -0.098701 -0.689608 3 6 0 0.263305 -0.189212 -0.369168 4 6 0 0.992347 0.969827 -0.072874 5 6 0 2.351984 0.829529 0.209769 6 6 0 2.968583 -0.416449 0.209842 7 6 0 2.228521 -1.557535 -0.074957 8 6 0 0.875245 -1.438118 -0.365046 9 1 0 0.276921 -2.314067 -0.583561 10 1 0 2.698447 -2.533403 -0.069685 11 1 0 4.025150 -0.494708 0.437232 12 1 0 2.934086 1.714566 0.441417 13 6 0 0.332309 2.323413 -0.043950 14 1 0 1.048050 3.095599 0.239498 15 1 0 -0.082389 2.594661 -1.019023 16 1 0 -0.491179 2.342743 0.673653 17 8 0 -1.921004 -0.518798 1.400733 18 6 0 -3.545479 -0.141624 -0.318701 19 1 0 -4.063793 -1.090418 -0.171483 20 1 0 -4.075393 0.614753 0.261334 21 1 0 -3.585741 0.123909 -1.376399 22 1 0 -1.387720 0.142199 -1.634380 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1414250 0.7535445 0.6282208 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 385 symmetry adapted cartesian basis functions of A symmetry. There are 363 symmetry adapted basis functions of A symmetry. 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 584.6049427654 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 363 RedAO= T EigKep= 1.11D-06 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385235/Gau-303850.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.724814572 A.U. after 1 cycles NFock= 1 Conv=0.47D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 363 NBasis= 363 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 363 NOA= 40 NOB= 40 NVA= 323 NVB= 323 **** Warning!!: The largest alpha MO coefficient is 0.20976844D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2211159696. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.87D-14 1.45D-09 XBig12= 1.35D+02 4.99D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.87D-14 1.45D-09 XBig12= 3.30D+01 1.09D+00. 66 vectors produced by pass 2 Test12= 1.87D-14 1.45D-09 XBig12= 4.04D-01 8.81D-02. 66 vectors produced by pass 3 Test12= 1.87D-14 1.45D-09 XBig12= 1.48D-03 4.83D-03. 66 vectors produced by pass 4 Test12= 1.87D-14 1.45D-09 XBig12= 4.40D-06 2.03D-04. 54 vectors produced by pass 5 Test12= 1.87D-14 1.45D-09 XBig12= 7.21D-09 7.22D-06. 20 vectors produced by pass 6 Test12= 1.87D-14 1.45D-09 XBig12= 1.22D-11 3.98D-07. 3 vectors produced by pass 7 Test12= 1.87D-14 1.45D-09 XBig12= 1.71D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 407 with 69 vectors. Isotropic polarizability for W= 0.000000 116.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.08677 -14.34622 -10.27627 -10.21540 -10.19094 Alpha occ. eigenvalues -- -10.17931 -10.17926 -10.17893 -10.17716 -10.17702 Alpha occ. eigenvalues -- -10.17283 -1.04170 -0.93844 -0.86068 -0.78290 Alpha occ. eigenvalues -- -0.76498 -0.73156 -0.69452 -0.62738 -0.60334 Alpha occ. eigenvalues -- -0.58478 -0.54001 -0.49501 -0.48546 -0.47671 Alpha occ. eigenvalues -- -0.44912 -0.44318 -0.42795 -0.42156 -0.41091 Alpha occ. eigenvalues -- -0.40823 -0.39745 -0.37372 -0.36563 -0.35997 Alpha occ. eigenvalues -- -0.35313 -0.27404 -0.26048 -0.25971 -0.25383 Alpha virt. eigenvalues -- -0.02453 -0.01743 -0.00937 0.00774 0.01263 Alpha virt. eigenvalues -- 0.01639 0.02421 0.03198 0.03867 0.04951 Alpha virt. eigenvalues -- 0.05300 0.05869 0.06020 0.06512 0.07116 Alpha virt. eigenvalues -- 0.08153 0.09089 0.09214 0.09854 0.10319 Alpha virt. eigenvalues -- 0.10965 0.12013 0.12876 0.13230 0.13504 Alpha virt. eigenvalues -- 0.14329 0.14629 0.15159 0.15839 0.16596 Alpha virt. eigenvalues -- 0.16656 0.17368 0.18468 0.18547 0.18990 Alpha virt. eigenvalues -- 0.19453 0.20253 0.20401 0.20658 0.21218 Alpha virt. eigenvalues -- 0.21386 0.21644 0.22527 0.22757 0.23391 Alpha virt. eigenvalues -- 0.23691 0.23811 0.24044 0.25068 0.26376 Alpha virt. eigenvalues -- 0.26624 0.26868 0.27455 0.28670 0.29484 Alpha virt. eigenvalues -- 0.30213 0.30674 0.31843 0.32269 0.33743 Alpha virt. eigenvalues -- 0.34555 0.35080 0.35769 0.36366 0.37719 Alpha virt. eigenvalues -- 0.38693 0.41300 0.43997 0.44183 0.45515 Alpha virt. eigenvalues -- 0.46312 0.47409 0.49385 0.50449 0.50854 Alpha virt. eigenvalues -- 0.51534 0.51812 0.53074 0.54043 0.54386 Alpha virt. eigenvalues -- 0.55133 0.55595 0.55973 0.56470 0.58331 Alpha virt. eigenvalues -- 0.60587 0.60966 0.62284 0.62948 0.63126 Alpha virt. eigenvalues -- 0.63354 0.63995 0.64538 0.64893 0.65480 Alpha virt. eigenvalues -- 0.66014 0.67250 0.67960 0.69304 0.69600 Alpha virt. eigenvalues -- 0.70838 0.71388 0.71944 0.73118 0.73844 Alpha virt. eigenvalues -- 0.75743 0.76622 0.77992 0.79196 0.80089 Alpha virt. eigenvalues -- 0.80991 0.81560 0.82004 0.82666 0.83116 Alpha virt. eigenvalues -- 0.84064 0.85067 0.85883 0.87267 0.87777 Alpha virt. eigenvalues -- 0.88437 0.90636 0.92004 0.94526 0.98145 Alpha virt. eigenvalues -- 0.98767 1.01441 1.02682 1.04569 1.06373 Alpha virt. eigenvalues -- 1.07879 1.10791 1.10949 1.12202 1.12930 Alpha virt. eigenvalues -- 1.15256 1.16974 1.18018 1.18546 1.19997 Alpha virt. eigenvalues -- 1.21825 1.22592 1.23505 1.24881 1.25637 Alpha virt. eigenvalues -- 1.27004 1.28976 1.30652 1.31982 1.32858 Alpha virt. eigenvalues -- 1.33542 1.34435 1.36757 1.37744 1.38863 Alpha virt. eigenvalues -- 1.42801 1.43347 1.45393 1.46378 1.47941 Alpha virt. eigenvalues -- 1.49338 1.50842 1.53647 1.54936 1.57435 Alpha virt. eigenvalues -- 1.59157 1.62583 1.63284 1.64315 1.67010 Alpha virt. eigenvalues -- 1.68253 1.70439 1.72089 1.76208 1.77123 Alpha virt. eigenvalues -- 1.78631 1.79866 1.83730 1.85238 1.85507 Alpha virt. eigenvalues -- 1.89526 1.91702 1.92500 1.96309 1.98498 Alpha virt. eigenvalues -- 2.00789 2.01042 2.04724 2.13930 2.15105 Alpha virt. eigenvalues -- 2.16298 2.19833 2.22123 2.22301 2.25934 Alpha virt. eigenvalues -- 2.28726 2.29582 2.31759 2.34165 2.34736 Alpha virt. eigenvalues -- 2.35732 2.36317 2.37162 2.43595 2.46769 Alpha virt. eigenvalues -- 2.51547 2.55265 2.56539 2.64272 2.64809 Alpha virt. eigenvalues -- 2.66365 2.66995 2.67407 2.68455 2.69712 Alpha virt. eigenvalues -- 2.74486 2.75417 2.77228 2.77334 2.79249 Alpha virt. eigenvalues -- 2.84071 2.84625 2.85174 2.87214 2.88827 Alpha virt. eigenvalues -- 2.91020 2.93816 2.94393 2.99499 3.03931 Alpha virt. eigenvalues -- 3.07427 3.11348 3.12927 3.13622 3.15569 Alpha virt. eigenvalues -- 3.18428 3.19953 3.20733 3.24014 3.24431 Alpha virt. eigenvalues -- 3.25540 3.27589 3.28696 3.30195 3.31580 Alpha virt. eigenvalues -- 3.34251 3.35392 3.36680 3.36909 3.41434 Alpha virt. eigenvalues -- 3.43724 3.45462 3.45988 3.47130 3.49070 Alpha virt. eigenvalues -- 3.49968 3.51487 3.53764 3.54053 3.55214 Alpha virt. eigenvalues -- 3.56722 3.58236 3.59213 3.61386 3.63078 Alpha virt. eigenvalues -- 3.63773 3.65912 3.67342 3.69760 3.71756 Alpha virt. eigenvalues -- 3.74937 3.79478 3.80554 3.82316 3.82901 Alpha virt. eigenvalues -- 3.86326 3.88834 3.93157 3.94537 3.95913 Alpha virt. eigenvalues -- 3.98466 3.99143 4.06388 4.14315 4.20653 Alpha virt. eigenvalues -- 4.21674 4.22630 4.28981 4.31113 4.35703 Alpha virt. eigenvalues -- 4.37664 4.42526 4.59094 4.63600 4.80411 Alpha virt. eigenvalues -- 4.87430 5.02487 5.04894 5.07449 5.11558 Alpha virt. eigenvalues -- 5.17609 5.22575 5.31594 5.37553 5.42426 Alpha virt. eigenvalues -- 5.68773 6.11771 6.85760 6.90597 7.08738 Alpha virt. eigenvalues -- 7.25186 7.30318 23.63833 23.94186 23.97384 Alpha virt. eigenvalues -- 24.02118 24.07576 24.09592 24.13874 24.15021 Alpha virt. eigenvalues -- 24.27184 35.71228 50.06991 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.127929 0.249191 0.219864 -0.007417 -0.033583 -0.007164 2 N 0.249191 6.975744 -0.136882 -0.122106 -0.159166 -0.008920 3 C 0.219864 -0.136882 12.353448 -3.447645 1.935976 -1.041686 4 C -0.007417 -0.122106 -3.447645 9.595940 -2.008844 0.838666 5 C -0.033583 -0.159166 1.935976 -2.008844 8.372164 -0.436356 6 C -0.007164 -0.008920 -1.041686 0.838666 -0.436356 5.583943 7 C -0.104755 0.002309 0.442615 -1.298898 0.801112 0.105163 8 C -0.091308 0.260430 -2.508524 0.613015 -1.639052 0.508356 9 H -0.001847 0.005965 -0.150872 0.017537 -0.016303 0.035532 10 H -0.000454 -0.001318 0.017303 0.003254 0.023754 -0.054638 11 H 0.000083 0.000480 -0.012229 0.031459 -0.070854 0.412357 12 H 0.000181 -0.001319 -0.000545 -0.063014 0.376472 -0.021453 13 C -0.085617 0.158664 -1.302692 0.653143 -0.223645 0.042959 14 H 0.000339 -0.001875 0.052015 -0.072077 -0.032753 0.013090 15 H -0.002896 -0.003308 -0.056177 -0.026284 0.012768 -0.001107 16 H 0.015801 -0.002904 -0.005022 -0.015479 -0.030898 -0.001272 17 O 0.438822 -0.090502 0.280643 -0.081228 -0.012464 -0.002442 18 C 0.026061 -0.143137 0.049005 -0.023969 -0.000384 0.001570 19 H -0.034345 -0.001328 -0.006747 -0.008352 -0.000688 0.000123 20 H -0.027884 -0.003883 -0.006611 0.011908 0.001452 -0.000059 21 H -0.084652 0.028288 -0.000428 -0.001374 0.000382 0.000051 22 H -0.037400 0.324232 0.013522 -0.012282 -0.003289 0.003479 7 8 9 10 11 12 1 C -0.104755 -0.091308 -0.001847 -0.000454 0.000083 0.000181 2 N 0.002309 0.260430 0.005965 -0.001318 0.000480 -0.001319 3 C 0.442615 -2.508524 -0.150872 0.017303 -0.012229 -0.000545 4 C -1.298898 0.613015 0.017537 0.003254 0.031459 -0.063014 5 C 0.801112 -1.639052 -0.016303 0.023754 -0.070854 0.376472 6 C 0.105163 0.508356 0.035532 -0.054638 0.412357 -0.021453 7 C 5.970690 0.050918 -0.057366 0.423203 -0.061848 0.028784 8 C 0.050918 8.292401 0.509009 -0.075692 0.033546 -0.001133 9 H -0.057366 0.509009 0.573381 -0.005623 -0.000441 0.000099 10 H 0.423203 -0.075692 -0.005623 0.591441 -0.005465 -0.000493 11 H -0.061848 0.033546 -0.000441 -0.005465 0.590594 -0.005905 12 H 0.028784 -0.001133 0.000099 -0.000493 -0.005905 0.594738 13 C -0.056728 -0.020589 0.000890 0.000419 0.003777 0.005099 14 H -0.000122 0.001193 0.000024 -0.000001 -0.000089 0.005192 15 H -0.000356 0.027531 -0.000014 -0.000003 0.000016 0.000361 16 H -0.001240 -0.010553 -0.000004 -0.000004 0.000016 0.000291 17 O -0.034161 -0.087284 -0.000220 0.000039 -0.000006 0.000035 18 C -0.010149 -0.033325 -0.000850 -0.000085 0.000008 -0.000028 19 H 0.000882 0.009903 -0.000027 0.000000 -0.000000 -0.000000 20 H -0.000992 -0.010452 0.000012 -0.000000 -0.000000 0.000000 21 H 0.002101 0.007717 0.000019 0.000000 0.000000 -0.000000 22 H -0.004865 0.011027 0.000330 0.000020 -0.000001 0.000017 13 14 15 16 17 18 1 C -0.085617 0.000339 -0.002896 0.015801 0.438822 0.026061 2 N 0.158664 -0.001875 -0.003308 -0.002904 -0.090502 -0.143137 3 C -1.302692 0.052015 -0.056177 -0.005022 0.280643 0.049005 4 C 0.653143 -0.072077 -0.026284 -0.015479 -0.081228 -0.023969 5 C -0.223645 -0.032753 0.012768 -0.030898 -0.012464 -0.000384 6 C 0.042959 0.013090 -0.001107 -0.001272 -0.002442 0.001570 7 C -0.056728 -0.000122 -0.000356 -0.001240 -0.034161 -0.010149 8 C -0.020589 0.001193 0.027531 -0.010553 -0.087284 -0.033325 9 H 0.000890 0.000024 -0.000014 -0.000004 -0.000220 -0.000850 10 H 0.000419 -0.000001 -0.000003 -0.000004 0.000039 -0.000085 11 H 0.003777 -0.000089 0.000016 0.000016 -0.000006 0.000008 12 H 0.005099 0.005192 0.000361 0.000291 0.000035 -0.000028 13 C 6.095586 0.405982 0.400029 0.422693 -0.033682 -0.055978 14 H 0.405982 0.559803 -0.026112 -0.023065 -0.000061 0.000237 15 H 0.400029 -0.026112 0.582737 -0.037488 0.000399 0.001441 16 H 0.422693 -0.023065 -0.037488 0.543505 0.001539 -0.002747 17 O -0.033682 -0.000061 0.000399 0.001539 8.073617 -0.010864 18 C -0.055978 0.000237 0.001441 -0.002747 -0.010864 5.452609 19 H -0.001262 -0.000000 -0.000002 -0.000003 -0.001190 0.416715 20 H -0.002015 -0.000002 -0.000015 0.000038 -0.001345 0.414819 21 H 0.004062 0.000001 -0.000021 0.000005 0.006793 0.404530 22 H -0.023432 0.000043 0.002637 -0.001218 0.004487 0.020913 19 20 21 22 1 C -0.034345 -0.027884 -0.084652 -0.037400 2 N -0.001328 -0.003883 0.028288 0.324232 3 C -0.006747 -0.006611 -0.000428 0.013522 4 C -0.008352 0.011908 -0.001374 -0.012282 5 C -0.000688 0.001452 0.000382 -0.003289 6 C 0.000123 -0.000059 0.000051 0.003479 7 C 0.000882 -0.000992 0.002101 -0.004865 8 C 0.009903 -0.010452 0.007717 0.011027 9 H -0.000027 0.000012 0.000019 0.000330 10 H 0.000000 -0.000000 0.000000 0.000020 11 H -0.000000 -0.000000 0.000000 -0.000001 12 H -0.000000 0.000000 -0.000000 0.000017 13 C -0.001262 -0.002015 0.004062 -0.023432 14 H -0.000000 -0.000002 0.000001 0.000043 15 H -0.000002 -0.000015 -0.000021 0.002637 16 H -0.000003 0.000038 0.000005 -0.001218 17 O -0.001190 -0.001345 0.006793 0.004487 18 C 0.416715 0.414819 0.404530 0.020913 19 H 0.527767 -0.021690 -0.028565 -0.000642 20 H -0.021690 0.525752 -0.029445 -0.000559 21 H -0.028565 -0.029445 0.578634 0.002981 22 H -0.000642 -0.000559 0.002981 0.477382 Mulliken charges: 1 1 C 0.441051 2 N -0.328656 3 C -0.688335 4 C 1.424046 5 C -0.855803 6 C 0.029808 7 C -0.196298 8 C 0.152868 9 H 0.090768 10 H 0.084343 11 H 0.084502 12 H 0.082623 13 C -0.387662 14 H 0.118237 15 H 0.125863 16 H 0.148005 17 O -0.450927 18 C -0.506394 19 H 0.149452 20 H 0.150968 21 H 0.108921 22 H 0.222620 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.441051 2 N -0.106036 3 C -0.688335 4 C 1.424046 5 C -0.773180 6 C 0.114310 7 C -0.111955 8 C 0.243636 13 C 0.004443 17 O -0.450927 18 C -0.097053 APT charges: 1 1 C 1.092412 2 N -0.684416 3 C 0.244558 4 C 0.038730 5 C -0.076285 6 C 0.000459 7 C -0.062052 8 C -0.048648 9 H 0.041739 10 H 0.029479 11 H 0.029292 12 H 0.022820 13 C 0.065059 14 H -0.007104 15 H -0.021095 16 H -0.003795 17 O -0.761500 18 C -0.068847 19 H 0.017825 20 H 0.019603 21 H -0.011811 22 H 0.143578 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.092412 2 N -0.540838 3 C 0.244558 4 C 0.038730 5 C -0.053464 6 C 0.029751 7 C -0.032573 8 C -0.006909 13 C 0.033064 17 O -0.761500 18 C -0.043230 Electronic spatial extent (au): = 1894.8924 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1544 Y= 1.0979 Z= -3.4274 Tot= 3.6023 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.7707 YY= -61.4458 ZZ= -71.1992 XY= -1.5810 XZ= 8.3129 YZ= 2.1044 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.0346 YY= 2.3594 ZZ= -7.3940 XY= -1.5810 XZ= 8.3129 YZ= 2.1044 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.9666 YYY= -4.8776 ZZZ= -10.8869 XYY= 2.4557 XXY= -0.1713 XXZ= -4.4192 XZZ= -4.4755 YZZ= 5.8934 YYZ= 0.6815 XYZ= -2.2766 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1648.0583 YYYY= -592.3396 ZZZZ= -208.6906 XXXY= -3.3420 XXXZ= 36.1745 YYYX= 2.9848 YYYZ= 5.4187 ZZZX= 20.1113 ZZZY= -2.4552 XXYY= -376.7621 XXZZ= -363.0055 YYZZ= -144.0644 XXYZ= 9.2065 YYXZ= 1.6859 ZZXY= -4.6582 N-N= 5.846049427654D+02 E-N=-2.285943281544D+03 KE= 4.777072110903D+02 Exact polarizability: 145.951 -4.470 118.635 6.207 1.311 85.710 Approx polarizability: 198.868 -4.495 186.908 12.222 1.871 142.827 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -55.1696 -4.5642 -2.8656 -1.0863 0.0003 0.0007 Low frequencies --- 0.0007 49.5350 78.7851 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 20.8211532 135.1125580 19.4621248 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -55.1693 49.5305 78.7850 Red. masses -- 4.4784 1.2595 2.2219 Frc consts -- 0.0080 0.0018 0.0081 IR Inten -- 10.2303 2.3013 3.3260 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.08 -0.01 0.00 -0.02 -0.01 0.02 0.03 0.00 2 7 0.01 -0.11 -0.05 0.00 -0.04 -0.01 0.01 -0.11 -0.04 3 6 0.01 -0.07 -0.03 0.00 -0.02 -0.01 0.01 -0.07 -0.03 4 6 -0.05 -0.06 0.06 -0.01 -0.01 -0.00 -0.05 -0.04 -0.01 5 6 -0.05 -0.02 0.08 -0.01 0.01 0.01 -0.05 0.02 0.02 6 6 0.01 0.01 -0.01 0.00 0.02 0.01 0.00 0.05 0.03 7 6 0.07 -0.00 -0.11 0.02 0.01 0.00 0.06 0.02 0.02 8 6 0.06 -0.04 -0.12 0.02 -0.01 -0.00 0.06 -0.04 -0.02 9 1 0.11 -0.05 -0.19 0.04 -0.02 -0.01 0.10 -0.07 -0.03 10 1 0.11 0.02 -0.18 0.04 0.02 0.01 0.10 0.04 0.03 11 1 0.01 0.04 0.00 0.00 0.04 0.01 0.00 0.09 0.06 12 1 -0.09 -0.01 0.15 -0.03 0.02 0.01 -0.09 0.05 0.03 13 6 -0.10 -0.09 0.14 -0.04 -0.02 -0.00 -0.11 -0.07 -0.03 14 1 -0.11 -0.06 0.08 -0.05 -0.01 0.00 -0.15 -0.04 -0.01 15 1 -0.21 -0.10 0.19 -0.04 -0.02 -0.00 -0.10 -0.08 -0.04 16 1 -0.03 -0.13 0.23 -0.04 -0.03 -0.00 -0.13 -0.11 -0.05 17 8 0.02 0.37 0.05 0.00 -0.06 -0.01 0.03 -0.02 -0.01 18 6 0.01 -0.08 -0.03 0.00 0.10 0.02 0.02 0.21 0.05 19 1 0.03 -0.06 0.17 -0.24 0.32 0.50 0.05 0.13 -0.37 20 1 -0.01 0.03 -0.19 0.24 0.52 -0.30 -0.01 -0.06 0.38 21 1 -0.00 -0.30 -0.09 0.01 -0.36 -0.10 0.01 0.66 0.16 22 1 0.00 -0.49 -0.14 0.01 0.01 0.00 0.01 0.08 0.01 4 5 6 A A A Frequencies -- 94.0570 123.6846 180.3448 Red. masses -- 4.5712 1.0528 3.2632 Frc consts -- 0.0238 0.0095 0.0625 IR Inten -- 3.7563 0.3829 3.8963 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.00 -0.01 -0.01 0.00 0.01 0.05 0.02 -0.07 2 7 -0.02 0.05 -0.12 -0.00 -0.01 0.01 0.01 0.01 -0.10 3 6 -0.02 0.05 -0.15 -0.00 -0.01 0.01 -0.01 0.01 -0.05 4 6 -0.03 0.02 -0.04 -0.00 -0.00 0.02 -0.01 0.01 -0.06 5 6 -0.07 -0.03 0.16 -0.00 -0.00 0.01 0.01 0.01 -0.17 6 6 -0.11 -0.05 0.22 0.01 0.00 -0.02 -0.02 -0.00 -0.07 7 6 -0.09 -0.02 0.03 0.01 0.00 -0.03 -0.07 -0.02 0.17 8 6 -0.05 0.03 -0.15 0.01 -0.00 -0.00 -0.06 -0.02 0.13 9 1 -0.05 0.06 -0.25 0.01 -0.00 -0.00 -0.09 -0.02 0.25 10 1 -0.12 -0.03 0.06 0.02 0.01 -0.04 -0.11 -0.04 0.34 11 1 -0.15 -0.09 0.39 0.01 0.01 -0.03 -0.00 0.00 -0.12 12 1 -0.08 -0.06 0.28 -0.00 -0.00 0.02 0.04 0.02 -0.25 13 6 0.01 0.04 -0.11 0.00 -0.00 -0.02 -0.08 -0.03 0.21 14 1 0.00 0.02 -0.02 -0.13 -0.08 0.51 -0.14 -0.07 0.48 15 1 0.14 0.06 -0.15 0.52 0.22 -0.19 -0.03 0.22 0.26 16 1 -0.07 0.06 -0.20 -0.37 -0.13 -0.45 -0.12 -0.28 0.17 17 8 0.25 -0.00 -0.04 -0.02 0.02 0.02 0.14 0.03 -0.08 18 6 0.01 -0.08 0.18 -0.00 -0.01 -0.00 0.02 -0.01 0.02 19 1 0.06 -0.09 0.30 -0.00 -0.00 0.01 0.05 -0.02 0.06 20 1 0.06 -0.06 0.21 -0.01 0.00 -0.02 0.04 -0.02 0.04 21 1 -0.15 -0.13 0.17 0.01 -0.02 -0.01 -0.05 -0.03 0.02 22 1 -0.10 0.03 -0.10 0.00 0.02 0.02 0.02 0.08 -0.09 7 8 9 A A A Frequencies -- 283.6565 297.4477 347.0064 Red. masses -- 4.0446 3.1580 3.3528 Frc consts -- 0.1917 0.1646 0.2379 IR Inten -- 3.6383 0.3637 1.0139 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 -0.05 -0.06 -0.04 -0.10 0.08 -0.09 0.08 2 7 0.05 0.12 -0.01 -0.05 -0.15 -0.11 0.01 -0.17 0.02 3 6 -0.02 -0.00 0.17 -0.05 -0.02 0.05 -0.03 0.01 -0.01 4 6 -0.05 -0.01 0.19 -0.05 -0.01 0.09 -0.09 0.06 -0.01 5 6 -0.04 -0.02 0.13 -0.04 -0.01 0.06 -0.10 0.00 -0.02 6 6 -0.02 -0.02 -0.16 0.04 0.04 -0.07 -0.12 -0.00 -0.03 7 6 -0.04 -0.02 -0.10 0.05 0.03 -0.02 -0.08 -0.02 -0.02 8 6 -0.10 -0.03 0.17 0.02 0.00 0.11 -0.07 0.01 -0.00 9 1 -0.14 -0.01 0.22 0.04 -0.03 0.15 -0.12 0.04 0.00 10 1 -0.01 -0.00 -0.27 0.07 0.04 -0.09 -0.08 -0.02 -0.02 11 1 0.03 -0.02 -0.40 0.07 0.09 -0.20 -0.11 0.01 -0.04 12 1 -0.01 -0.04 0.13 -0.06 0.01 0.05 -0.07 -0.02 -0.01 13 6 -0.14 -0.05 -0.11 0.19 0.11 0.03 0.06 0.15 0.03 14 1 -0.21 0.08 -0.29 0.36 -0.03 -0.02 0.19 0.02 0.05 15 1 -0.11 -0.34 -0.20 0.25 0.14 0.01 0.10 0.26 0.05 16 1 -0.18 0.07 -0.16 0.20 0.34 0.03 0.08 0.27 0.05 17 8 0.16 -0.00 -0.07 0.03 0.02 -0.10 0.08 -0.01 0.10 18 6 0.08 0.00 -0.04 -0.14 0.01 0.10 0.19 0.05 -0.13 19 1 0.09 -0.01 -0.03 -0.14 0.02 0.13 0.02 0.11 -0.32 20 1 0.05 0.00 -0.06 -0.00 -0.02 0.26 0.15 0.10 -0.24 21 1 0.09 -0.02 -0.04 -0.31 0.09 0.13 0.48 0.11 -0.13 22 1 0.15 0.01 -0.06 0.02 -0.29 -0.17 -0.06 -0.30 0.01 10 11 12 A A A Frequencies -- 366.2094 454.0277 459.2402 Red. masses -- 1.1959 3.3442 3.2641 Frc consts -- 0.0945 0.4062 0.4056 IR Inten -- 60.2709 2.5396 5.0600 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.01 -0.01 0.07 0.06 0.02 -0.05 -0.01 2 7 -0.00 -0.09 -0.03 -0.06 0.16 0.02 0.03 -0.11 -0.04 3 6 -0.01 -0.01 0.01 -0.05 -0.10 -0.13 0.07 0.10 -0.13 4 6 -0.02 -0.01 0.02 -0.04 -0.11 -0.16 0.10 0.11 -0.17 5 6 -0.01 -0.00 0.01 -0.12 0.01 0.10 0.04 -0.03 0.17 6 6 -0.00 0.00 -0.01 0.01 0.10 -0.02 0.03 -0.06 -0.05 7 6 0.00 -0.00 -0.01 0.06 0.07 -0.05 -0.01 -0.02 -0.10 8 6 -0.00 -0.00 0.00 -0.01 -0.10 0.11 -0.05 0.06 0.16 9 1 0.00 0.00 -0.04 0.06 -0.22 0.37 -0.19 0.08 0.46 10 1 0.01 0.00 -0.03 0.15 0.11 -0.05 -0.06 -0.05 -0.16 11 1 0.00 0.01 -0.03 0.01 0.17 -0.00 0.02 -0.12 -0.04 12 1 -0.02 -0.00 0.00 -0.29 0.06 0.32 0.04 -0.12 0.51 13 6 0.02 0.01 0.00 0.11 -0.08 0.02 -0.07 0.04 -0.01 14 1 0.05 -0.00 -0.04 0.27 -0.25 0.09 -0.22 0.14 0.07 15 1 0.00 0.02 0.00 0.09 0.16 0.10 -0.20 0.09 0.06 16 1 0.04 0.06 0.03 0.18 -0.05 0.10 -0.04 -0.24 0.05 17 8 0.01 0.03 0.00 0.04 -0.03 0.03 -0.09 0.01 0.02 18 6 0.00 -0.03 -0.01 0.02 -0.00 -0.05 0.01 -0.00 0.04 19 1 0.09 -0.07 0.04 0.08 -0.03 -0.07 -0.02 0.02 0.05 20 1 -0.08 -0.04 -0.08 -0.13 -0.00 -0.19 0.09 -0.00 0.12 21 1 0.01 -0.14 -0.04 0.15 -0.08 -0.08 -0.07 0.04 0.05 22 1 0.03 0.93 0.23 -0.13 0.07 0.02 -0.04 0.04 0.02 13 14 15 A A A Frequencies -- 525.0495 530.4467 575.2890 Red. masses -- 3.7891 4.1405 4.8197 Frc consts -- 0.6154 0.6864 0.9398 IR Inten -- 2.7393 12.3812 4.4558 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.03 -0.10 -0.10 0.07 -0.09 0.09 0.08 2 7 -0.01 -0.03 0.06 -0.16 -0.08 -0.02 -0.09 0.05 0.03 3 6 -0.05 -0.02 0.24 -0.09 0.08 -0.05 0.01 0.03 -0.06 4 6 0.04 0.03 -0.17 0.10 -0.06 0.05 -0.09 0.09 -0.00 5 6 0.02 0.00 -0.10 0.14 -0.00 0.05 -0.07 -0.17 0.01 6 6 -0.05 -0.04 0.21 0.14 0.01 -0.01 0.12 -0.13 -0.05 7 6 0.05 0.01 -0.21 -0.06 0.13 0.04 0.19 -0.19 0.07 8 6 -0.01 -0.01 0.09 -0.06 0.15 -0.01 0.18 0.03 0.01 9 1 -0.01 0.01 0.05 0.00 0.11 0.00 0.16 0.03 0.08 10 1 0.11 0.03 -0.51 -0.19 0.07 0.06 0.08 -0.24 0.16 11 1 -0.11 -0.06 0.49 0.15 -0.12 -0.08 0.14 0.08 -0.06 12 1 0.04 0.00 -0.14 0.08 0.04 0.05 -0.02 -0.22 0.07 13 6 -0.01 0.02 0.01 0.04 -0.16 -0.01 -0.13 0.21 -0.01 14 1 -0.05 0.00 0.14 -0.08 -0.03 -0.05 -0.13 0.21 -0.02 15 1 -0.12 0.21 0.11 0.03 -0.30 -0.05 -0.12 0.18 -0.02 16 1 0.05 -0.20 0.09 0.00 -0.22 -0.05 -0.14 0.22 -0.01 17 8 0.13 0.01 -0.05 0.17 0.02 0.05 0.12 -0.04 0.01 18 6 -0.09 0.01 -0.05 -0.10 0.03 -0.11 -0.14 0.02 -0.08 19 1 -0.13 0.03 -0.09 -0.33 0.11 -0.34 -0.08 -0.03 -0.15 20 1 -0.09 0.03 -0.07 -0.14 0.11 -0.25 -0.36 0.02 -0.27 21 1 -0.02 0.03 -0.04 0.24 0.09 -0.11 0.07 -0.07 -0.11 22 1 0.15 0.00 0.02 -0.23 0.02 0.02 -0.12 -0.04 0.01 16 17 18 A A A Frequencies -- 630.0443 664.0021 729.9184 Red. masses -- 2.7365 5.0174 3.0926 Frc consts -- 0.6400 1.3034 0.9708 IR Inten -- 0.1920 2.6522 7.2999 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.31 0.06 0.06 -0.01 -0.02 -0.00 -0.02 0.03 2 7 -0.01 -0.14 -0.04 -0.09 0.05 -0.13 -0.02 0.02 -0.05 3 6 -0.01 0.01 0.00 -0.17 0.08 -0.01 0.07 -0.02 -0.20 4 6 0.03 0.00 0.02 -0.12 -0.07 0.04 -0.01 -0.00 0.21 5 6 0.05 0.02 -0.00 -0.07 -0.19 -0.12 0.09 0.07 -0.12 6 6 -0.00 0.00 0.02 0.16 -0.08 0.14 -0.04 -0.00 0.10 7 6 -0.04 0.04 -0.02 0.08 0.06 -0.06 0.04 -0.01 -0.16 8 6 -0.03 0.03 0.00 0.04 0.22 0.12 -0.03 -0.10 0.08 9 1 -0.05 0.04 0.02 0.13 0.17 0.06 -0.12 -0.16 0.54 10 1 -0.06 0.03 -0.03 -0.11 -0.04 -0.33 0.07 0.01 0.09 11 1 -0.01 -0.06 0.03 0.17 0.06 0.13 -0.11 -0.09 0.40 12 1 0.06 0.03 -0.04 -0.14 -0.09 -0.34 0.14 0.06 -0.18 13 6 0.01 -0.02 0.00 -0.01 -0.05 0.00 -0.02 0.05 0.04 14 1 -0.03 0.01 0.01 0.03 -0.08 -0.02 -0.02 0.11 -0.11 15 1 0.01 -0.06 -0.01 0.02 -0.07 -0.02 0.11 -0.21 -0.09 16 1 -0.00 -0.04 -0.01 -0.03 0.03 -0.02 -0.12 0.29 -0.08 17 8 -0.01 -0.13 -0.02 -0.12 0.00 0.01 -0.00 0.00 0.04 18 6 0.02 0.03 0.01 0.25 -0.02 0.07 -0.04 -0.00 -0.01 19 1 0.49 -0.21 0.16 0.25 -0.01 0.11 -0.08 0.02 -0.06 20 1 -0.43 -0.13 -0.20 0.30 -0.03 0.13 -0.04 0.02 -0.04 21 1 -0.01 -0.25 -0.06 0.19 -0.00 0.08 0.03 0.01 -0.01 22 1 -0.01 -0.43 -0.11 -0.17 0.04 -0.11 -0.13 0.07 -0.01 19 20 21 A A A Frequencies -- 756.1987 791.1787 865.4752 Red. masses -- 1.3705 3.7820 2.0102 Frc consts -- 0.4617 1.3948 0.8871 IR Inten -- 43.8324 2.7834 2.3226 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 -0.03 -0.00 -0.02 -0.03 -0.00 0.02 2 7 0.03 -0.02 0.05 -0.12 0.02 -0.05 -0.08 0.02 -0.11 3 6 -0.01 0.02 0.06 -0.12 -0.13 0.10 -0.01 0.02 0.04 4 6 -0.03 -0.01 0.01 0.04 -0.02 -0.04 0.04 0.04 0.02 5 6 -0.04 -0.03 -0.05 0.16 0.02 0.04 0.03 0.08 -0.07 6 6 0.01 0.01 -0.08 0.19 -0.01 -0.03 -0.09 0.02 -0.08 7 6 0.01 0.01 -0.05 -0.04 0.09 0.00 0.06 -0.11 0.04 8 6 0.02 0.07 -0.05 -0.08 -0.18 -0.08 0.03 -0.01 0.08 9 1 -0.08 0.05 0.33 0.10 -0.32 -0.05 0.10 0.08 -0.50 10 1 -0.18 -0.07 0.57 -0.07 0.07 0.30 0.20 -0.05 -0.16 11 1 -0.12 -0.01 0.52 0.10 -0.27 0.30 -0.18 0.05 0.32 12 1 -0.15 -0.07 0.37 0.06 0.02 0.34 -0.02 -0.05 0.55 13 6 0.02 -0.05 0.00 -0.10 0.20 -0.01 0.04 -0.04 0.01 14 1 0.05 -0.06 -0.04 -0.10 0.20 0.01 -0.05 0.06 -0.04 15 1 0.05 -0.09 -0.02 -0.12 0.27 0.02 0.04 -0.18 -0.02 16 1 -0.00 0.03 -0.02 -0.07 0.18 0.02 -0.00 -0.09 -0.04 17 8 0.01 0.00 -0.02 -0.02 0.01 -0.02 -0.02 -0.01 0.02 18 6 0.00 0.00 -0.00 0.13 -0.01 0.04 0.04 -0.01 0.03 19 1 0.02 -0.00 0.03 0.12 -0.01 0.02 -0.01 0.00 -0.06 20 1 0.02 -0.01 0.03 0.12 -0.00 0.03 -0.02 0.02 -0.06 21 1 -0.05 0.00 0.00 0.18 -0.01 0.04 0.21 -0.01 0.03 22 1 0.09 0.00 0.04 -0.08 0.02 -0.06 -0.11 0.01 -0.11 22 23 24 A A A Frequencies -- 881.0480 943.9850 975.2515 Red. masses -- 1.9672 1.8406 2.2586 Frc consts -- 0.8997 0.9663 1.2657 IR Inten -- 1.5391 0.7931 3.5155 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 -0.07 0.01 -0.04 -0.06 0.01 -0.04 2 7 0.10 -0.01 0.06 -0.07 -0.03 0.12 -0.08 -0.04 0.19 3 6 0.04 -0.01 -0.07 -0.02 0.00 -0.02 -0.01 0.01 -0.11 4 6 -0.04 -0.04 0.01 0.01 0.01 0.01 0.01 0.01 0.01 5 6 0.00 -0.05 -0.11 0.03 0.03 -0.08 -0.01 0.01 0.07 6 6 0.09 -0.01 -0.00 -0.03 -0.01 0.06 -0.00 0.01 -0.07 7 6 -0.07 0.09 0.05 0.00 -0.03 0.08 0.02 -0.02 -0.03 8 6 -0.06 -0.00 0.07 0.03 0.01 -0.09 -0.02 -0.01 0.10 9 1 0.10 0.02 -0.43 -0.10 -0.05 0.49 0.13 0.04 -0.50 10 1 -0.05 0.10 -0.43 0.13 0.03 -0.41 0.01 -0.02 0.12 11 1 0.04 -0.09 0.20 0.06 0.05 -0.36 -0.09 -0.02 0.35 12 1 -0.22 -0.08 0.52 -0.07 -0.04 0.47 0.11 0.05 -0.38 13 6 -0.05 0.03 0.02 0.01 -0.00 0.03 0.02 0.01 0.01 14 1 0.07 -0.05 -0.07 -0.02 0.06 -0.07 -0.06 0.08 0.00 15 1 0.07 0.00 -0.04 0.08 -0.16 -0.05 -0.00 -0.07 -0.01 16 1 -0.07 0.25 -0.02 -0.06 0.07 -0.05 -0.00 -0.06 -0.02 17 8 0.01 -0.00 0.01 0.02 0.02 -0.08 0.03 0.02 -0.10 18 6 -0.07 0.01 -0.04 0.08 -0.00 0.01 0.08 0.01 -0.04 19 1 -0.03 -0.00 0.03 0.13 -0.01 0.08 0.21 -0.02 0.19 20 1 -0.04 -0.02 0.03 0.13 -0.03 0.08 0.20 -0.07 0.17 21 1 -0.21 0.01 -0.04 -0.00 -0.00 0.01 -0.23 0.00 -0.03 22 1 0.08 -0.04 0.06 -0.07 -0.01 0.13 -0.20 -0.04 0.22 25 26 27 A A A Frequencies -- 990.6976 1007.9836 1014.6138 Red. masses -- 1.3193 1.5874 1.8387 Frc consts -- 0.7629 0.9502 1.1152 IR Inten -- 0.0456 1.6901 13.7553 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 -0.01 0.01 -0.10 0.01 -0.02 2 7 0.01 0.00 -0.02 0.00 0.00 -0.02 0.05 -0.01 0.04 3 6 0.00 0.00 0.00 -0.02 -0.02 0.01 0.05 -0.01 -0.04 4 6 -0.00 -0.00 0.01 0.04 0.03 0.01 0.01 0.01 -0.00 5 6 -0.01 -0.01 0.05 -0.08 -0.09 -0.03 -0.05 -0.07 -0.01 6 6 0.02 0.01 -0.10 -0.02 0.01 0.00 -0.00 0.00 -0.00 7 6 -0.02 -0.01 0.10 0.01 0.07 0.01 -0.02 0.07 -0.01 8 6 0.01 0.00 -0.06 -0.02 -0.04 -0.02 -0.01 -0.01 0.02 9 1 -0.08 -0.03 0.35 0.07 -0.13 0.05 0.05 -0.02 -0.10 10 1 0.13 0.06 -0.58 0.10 0.12 0.03 -0.01 0.08 0.03 11 1 -0.13 -0.06 0.60 -0.01 0.12 -0.01 -0.01 0.01 0.02 12 1 0.07 0.03 -0.32 -0.08 -0.11 0.01 -0.03 -0.06 -0.08 13 6 0.00 0.00 -0.00 0.11 0.07 0.03 0.02 0.02 0.02 14 1 -0.00 -0.00 0.02 -0.40 0.54 0.01 -0.09 0.14 -0.02 15 1 -0.02 0.02 0.01 -0.11 -0.38 -0.01 0.00 -0.13 -0.02 16 1 0.01 -0.02 0.01 -0.03 -0.43 -0.12 -0.04 -0.05 -0.05 17 8 -0.00 -0.00 0.01 0.00 -0.01 0.03 -0.01 0.02 -0.09 18 6 -0.01 -0.00 0.01 -0.01 0.01 -0.04 0.01 -0.03 0.16 19 1 -0.02 0.00 -0.02 0.04 -0.00 0.07 -0.15 -0.01 -0.27 20 1 -0.01 0.01 -0.02 0.03 -0.04 0.06 -0.20 0.13 -0.26 21 1 0.03 0.00 0.00 -0.21 0.01 -0.04 0.74 -0.04 0.13 22 1 0.02 0.01 -0.02 -0.04 0.01 -0.01 0.23 -0.01 -0.00 28 29 30 A A A Frequencies -- 1052.6804 1064.6287 1066.8374 Red. masses -- 1.7224 1.5640 2.1086 Frc consts -- 1.1246 1.0445 1.4140 IR Inten -- 5.5362 2.5632 5.0744 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.18 0.04 0.01 -0.01 0.00 0.00 -0.02 -0.01 2 7 -0.00 -0.03 -0.00 0.00 0.01 -0.02 0.02 -0.01 0.01 3 6 0.00 0.01 0.00 -0.01 -0.00 0.03 0.01 0.03 -0.00 4 6 0.00 0.00 -0.01 0.03 0.02 -0.14 -0.02 0.02 0.01 5 6 -0.01 0.00 0.00 -0.01 0.00 0.04 -0.05 0.08 -0.01 6 6 0.01 0.01 0.00 0.01 0.00 0.00 0.18 0.04 0.04 7 6 0.00 -0.01 -0.00 0.00 -0.01 -0.01 0.03 -0.15 -0.01 8 6 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.14 -0.05 -0.03 9 1 -0.04 0.01 -0.03 -0.02 0.01 -0.04 -0.53 0.22 -0.10 10 1 0.01 -0.01 0.01 -0.01 -0.02 0.03 -0.10 -0.23 -0.05 11 1 0.02 0.04 0.01 0.02 0.03 -0.01 0.21 0.32 0.09 12 1 -0.03 0.02 -0.02 0.02 0.04 -0.19 -0.40 0.33 -0.04 13 6 0.00 -0.00 0.01 -0.03 -0.02 0.15 0.05 -0.00 -0.00 14 1 -0.01 0.02 -0.02 0.05 0.08 -0.31 -0.08 0.10 0.03 15 1 0.03 -0.05 -0.01 0.37 -0.51 -0.17 -0.04 -0.08 0.01 16 1 -0.02 0.03 -0.02 -0.29 0.50 -0.18 0.03 -0.17 -0.02 17 8 -0.00 -0.03 -0.01 -0.00 -0.00 0.02 -0.00 0.00 -0.01 18 6 0.00 -0.16 -0.04 -0.01 0.01 -0.00 -0.01 0.01 0.02 19 1 -0.60 0.18 -0.08 0.04 -0.01 0.01 0.03 -0.02 -0.02 20 1 0.59 0.14 0.14 -0.04 -0.01 -0.01 -0.08 0.00 -0.04 21 1 0.02 0.35 0.09 -0.03 -0.02 -0.01 0.06 -0.04 0.00 22 1 0.00 -0.00 0.00 0.02 0.01 -0.03 0.03 -0.01 0.01 31 32 33 A A A Frequencies -- 1136.3631 1185.1985 1209.3078 Red. masses -- 1.7789 1.1331 2.6769 Frc consts -- 1.3534 0.9378 2.3065 IR Inten -- 6.3498 0.7809 0.5711 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.06 -0.00 0.01 2 7 -0.04 -0.01 -0.01 -0.00 -0.00 -0.00 -0.07 0.01 -0.03 3 6 0.07 0.08 0.03 0.01 0.01 0.00 0.16 0.06 0.05 4 6 0.02 0.08 0.02 0.00 0.02 0.00 -0.07 0.23 0.01 5 6 -0.01 -0.13 -0.02 0.02 -0.02 0.00 -0.10 0.02 -0.02 6 6 0.01 0.04 0.01 0.01 0.06 0.01 0.08 -0.06 0.01 7 6 0.04 0.05 0.01 -0.06 -0.03 -0.01 -0.06 0.05 -0.01 8 6 -0.09 -0.09 -0.03 0.02 -0.03 0.00 0.04 -0.11 -0.00 9 1 -0.34 0.09 -0.07 0.28 -0.22 0.04 0.37 -0.35 0.05 10 1 0.49 0.27 0.14 -0.52 -0.25 -0.14 -0.28 -0.05 -0.07 11 1 0.03 0.37 0.04 0.03 0.63 0.08 0.07 -0.52 -0.04 12 1 0.27 -0.34 0.03 0.26 -0.19 0.04 -0.28 0.16 -0.04 13 6 -0.05 -0.06 -0.02 -0.00 -0.01 -0.00 0.03 -0.09 -0.01 14 1 0.17 -0.26 -0.00 0.01 -0.02 -0.00 0.14 -0.20 0.00 15 1 0.06 0.11 -0.01 0.01 -0.00 -0.00 0.08 -0.11 -0.03 16 1 0.04 0.10 0.07 0.00 -0.00 0.00 0.06 -0.11 0.03 17 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.01 18 6 0.02 0.01 -0.01 0.00 0.00 0.00 0.03 0.00 -0.02 19 1 0.05 -0.00 0.04 0.00 -0.00 -0.00 0.05 0.00 0.06 20 1 0.02 -0.02 0.03 -0.00 0.00 -0.00 0.06 -0.03 0.06 21 1 -0.03 -0.01 -0.01 0.00 -0.00 0.00 -0.04 0.00 -0.01 22 1 -0.09 -0.01 -0.00 -0.02 -0.00 0.00 -0.12 0.01 -0.02 34 35 36 A A A Frequencies -- 1235.8806 1267.2220 1309.8109 Red. masses -- 2.7603 2.1067 1.7923 Frc consts -- 2.4840 1.9933 1.8116 IR Inten -- 60.7519 93.3338 1.6375 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.01 -0.06 -0.13 -0.01 0.03 -0.02 -0.00 0.01 2 7 0.02 -0.02 0.08 0.11 -0.00 -0.01 0.03 -0.02 0.00 3 6 -0.16 0.06 -0.01 -0.17 0.03 -0.07 -0.04 0.19 0.00 4 6 -0.08 0.11 -0.01 -0.10 0.09 -0.01 0.06 -0.07 0.01 5 6 0.03 0.04 0.01 0.02 0.05 0.01 0.06 -0.07 0.00 6 6 0.03 -0.02 0.00 0.03 -0.02 0.01 -0.03 0.04 -0.00 7 6 0.04 -0.03 0.01 0.04 -0.03 0.01 -0.06 -0.07 -0.02 8 6 -0.04 -0.04 -0.01 -0.05 -0.01 -0.01 0.00 -0.04 -0.00 9 1 0.26 -0.27 0.03 0.17 -0.19 0.01 0.41 -0.34 0.05 10 1 0.23 0.06 0.06 0.19 0.04 0.04 0.32 0.11 0.08 11 1 0.03 -0.14 -0.01 0.04 -0.08 0.00 -0.02 0.13 0.01 12 1 0.24 -0.11 0.05 0.36 -0.18 0.06 -0.57 0.36 -0.09 13 6 0.03 -0.05 -0.00 0.04 -0.04 0.00 -0.03 0.00 -0.01 14 1 0.04 -0.07 0.00 0.02 -0.04 0.00 -0.04 0.03 -0.01 15 1 0.02 -0.08 -0.01 -0.02 -0.08 0.01 0.02 0.11 0.00 16 1 0.02 -0.08 -0.00 -0.00 -0.09 -0.04 0.01 0.10 0.03 17 8 -0.04 0.01 -0.06 0.02 -0.01 0.04 0.00 -0.00 0.00 18 6 -0.08 -0.01 0.07 0.01 0.01 -0.03 -0.00 0.00 -0.00 19 1 -0.19 -0.00 -0.29 0.08 -0.00 0.16 0.02 -0.01 0.02 20 1 -0.22 0.14 -0.26 0.09 -0.07 0.15 0.00 -0.01 0.02 21 1 0.09 -0.02 0.04 0.00 0.01 -0.02 0.01 -0.00 -0.00 22 1 -0.47 -0.04 0.22 0.71 0.02 -0.17 0.10 -0.02 -0.02 37 38 39 A A A Frequencies -- 1317.7049 1398.1956 1417.7147 Red. masses -- 3.7937 1.2372 1.2432 Frc consts -- 3.8810 1.4251 1.4721 IR Inten -- 2.7430 27.7723 1.1801 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.00 0.02 0.00 -0.01 0.00 -0.00 0.00 2 7 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 3 6 -0.05 -0.13 -0.03 0.00 -0.00 0.00 0.01 -0.00 0.00 4 6 0.28 0.10 0.07 0.00 -0.00 -0.00 -0.01 0.02 0.00 5 6 -0.15 0.06 -0.02 -0.00 0.00 -0.00 -0.01 0.00 -0.00 6 6 -0.03 -0.19 -0.03 -0.00 0.00 0.00 0.00 -0.01 -0.00 7 6 0.15 0.05 0.04 0.00 0.00 0.00 0.01 0.01 0.00 8 6 -0.18 0.10 -0.03 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 9 1 0.41 -0.33 0.06 -0.01 0.00 0.00 -0.01 -0.00 -0.00 10 1 -0.05 -0.05 -0.01 -0.00 -0.00 -0.00 -0.02 -0.01 -0.01 11 1 -0.01 0.42 0.04 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 12 1 -0.27 0.15 -0.05 0.00 -0.00 0.00 0.02 -0.02 0.00 13 6 -0.07 -0.03 -0.02 -0.00 0.00 0.00 0.07 -0.12 -0.00 14 1 0.09 -0.17 -0.01 0.00 -0.00 -0.00 -0.39 0.33 -0.03 15 1 0.16 0.21 -0.05 0.01 -0.01 -0.01 -0.27 0.44 0.28 16 1 0.10 0.18 0.16 0.01 -0.01 0.01 -0.14 0.55 -0.23 17 8 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 18 6 -0.00 -0.00 0.00 -0.14 0.01 -0.03 -0.00 0.00 0.00 19 1 -0.01 -0.00 -0.01 0.52 -0.32 0.07 0.01 -0.01 -0.00 20 1 -0.00 0.01 -0.00 0.51 0.27 0.20 0.01 0.00 0.00 21 1 0.00 0.00 0.00 0.47 0.02 -0.04 0.00 -0.00 -0.00 22 1 0.07 -0.00 -0.01 -0.06 -0.00 0.02 -0.01 -0.01 -0.00 40 41 42 A A A Frequencies -- 1472.4035 1474.9078 1482.5492 Red. masses -- 1.0466 1.4403 1.2048 Frc consts -- 1.3368 1.8460 1.5602 IR Inten -- 7.9647 9.7529 92.2019 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.03 -0.00 0.03 0.00 -0.01 0.03 0.00 -0.03 2 7 0.01 0.00 -0.00 -0.02 -0.01 0.01 -0.08 -0.00 0.02 3 6 -0.00 0.00 0.00 -0.06 0.05 -0.02 0.03 -0.02 -0.02 4 6 0.00 -0.00 0.00 0.06 0.00 0.02 -0.02 0.01 0.00 5 6 -0.00 0.00 -0.00 -0.04 -0.04 -0.01 0.02 0.00 0.01 6 6 0.00 0.00 0.00 -0.02 0.10 0.01 0.00 -0.03 -0.00 7 6 0.00 -0.00 -0.00 0.07 0.01 0.02 -0.03 0.00 -0.01 8 6 -0.00 -0.00 -0.00 0.02 -0.07 -0.00 0.01 0.01 0.01 9 1 -0.00 -0.00 0.00 -0.17 0.05 -0.04 0.01 0.02 -0.01 10 1 -0.00 -0.00 -0.00 -0.32 -0.18 -0.09 0.08 0.05 0.02 11 1 -0.00 -0.01 -0.00 -0.05 -0.37 -0.05 0.01 0.12 0.01 12 1 0.00 -0.00 0.00 0.02 -0.09 -0.01 -0.04 0.05 -0.01 13 6 -0.00 -0.00 0.00 -0.04 -0.03 -0.01 0.01 -0.00 0.01 14 1 -0.00 0.01 -0.03 -0.22 0.21 -0.14 0.06 -0.01 -0.11 15 1 0.02 0.03 -0.00 0.45 0.21 -0.14 -0.02 0.05 0.03 16 1 0.00 -0.01 0.00 0.27 -0.00 0.34 -0.07 -0.09 -0.07 17 8 -0.00 0.01 -0.00 -0.00 -0.00 0.01 0.00 -0.01 0.03 18 6 0.00 -0.05 -0.02 -0.00 -0.00 0.01 0.01 -0.02 0.05 19 1 0.16 -0.04 0.50 0.02 -0.02 -0.08 0.20 -0.18 -0.40 20 1 -0.21 0.12 -0.40 0.01 0.05 -0.05 0.16 0.39 -0.36 21 1 0.03 0.69 0.17 -0.06 -0.01 0.01 -0.42 0.06 0.06 22 1 -0.05 0.01 0.02 0.22 -0.01 -0.05 0.42 0.02 -0.11 43 44 45 A A A Frequencies -- 1486.2748 1498.8440 1502.6628 Red. masses -- 1.0524 1.6659 1.4682 Frc consts -- 1.3697 2.2050 1.9533 IR Inten -- 5.0880 109.2475 41.8723 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.00 0.11 0.01 -0.04 -0.08 -0.00 0.03 2 7 -0.00 -0.00 0.00 -0.12 0.00 0.04 0.09 0.01 -0.03 3 6 -0.01 0.01 0.00 0.02 -0.06 -0.02 -0.01 -0.05 0.01 4 6 0.01 -0.00 -0.02 -0.05 0.05 -0.01 -0.06 0.02 -0.01 5 6 -0.01 -0.00 -0.00 0.05 -0.00 0.01 0.02 0.03 0.01 6 6 -0.00 0.01 0.00 0.00 -0.06 -0.01 0.03 -0.06 -0.00 7 6 0.01 0.00 0.00 -0.07 0.01 -0.01 -0.08 -0.01 -0.02 8 6 -0.00 -0.01 -0.00 0.05 0.01 0.02 0.03 0.03 0.01 9 1 -0.01 -0.00 -0.01 -0.05 0.10 -0.02 0.02 0.04 0.02 10 1 -0.04 -0.03 -0.01 0.14 0.12 0.04 0.21 0.14 0.06 11 1 -0.01 -0.05 -0.01 0.02 0.26 0.03 0.05 0.23 0.04 12 1 0.01 -0.02 0.01 -0.11 0.12 -0.01 0.01 0.04 0.01 13 6 0.01 0.01 -0.05 -0.00 -0.03 -0.01 -0.01 -0.04 -0.01 14 1 -0.16 -0.10 0.67 -0.17 0.10 0.10 -0.29 0.25 -0.04 15 1 -0.17 -0.43 -0.07 0.20 -0.04 -0.10 0.43 0.10 -0.15 16 1 0.20 0.41 0.18 0.20 0.06 0.22 0.31 0.02 0.35 17 8 0.00 0.00 0.00 -0.01 -0.00 0.01 0.01 0.00 -0.01 18 6 0.00 -0.01 0.01 -0.03 0.01 -0.03 0.02 -0.00 0.01 19 1 0.06 -0.05 -0.08 -0.17 0.13 0.29 0.08 -0.06 -0.14 20 1 0.03 0.10 -0.10 -0.17 -0.25 0.19 0.09 0.12 -0.08 21 1 -0.11 0.04 0.02 0.32 0.01 -0.03 -0.16 -0.02 0.01 22 1 0.04 0.01 -0.01 0.48 0.03 -0.11 -0.40 -0.02 0.09 46 47 48 A A A Frequencies -- 1528.3227 1617.1050 1642.9027 Red. masses -- 2.4765 5.7778 5.7740 Frc consts -- 3.4081 8.9020 9.1823 IR Inten -- 66.6555 1.6541 3.1616 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 0.02 0.01 -0.00 0.02 0.03 -0.01 0.03 2 7 0.07 0.01 -0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 3 6 -0.16 -0.06 -0.03 -0.11 -0.23 -0.05 -0.14 0.20 -0.01 4 6 0.02 0.17 0.02 0.22 0.18 0.07 0.18 -0.13 0.03 5 6 0.13 -0.09 0.02 -0.12 -0.09 -0.04 -0.26 0.22 -0.03 6 6 -0.08 -0.04 -0.02 0.12 0.29 0.06 0.10 -0.22 -0.00 7 6 0.02 0.09 0.01 -0.27 -0.21 -0.08 -0.17 0.08 -0.03 8 6 0.12 -0.10 0.02 0.11 0.11 0.04 0.26 -0.20 0.04 9 1 -0.42 0.28 -0.06 0.10 0.13 0.04 -0.36 0.24 -0.06 10 1 -0.28 -0.04 -0.07 0.44 0.12 0.11 0.07 0.21 0.04 11 1 -0.08 0.22 0.01 0.10 -0.40 -0.02 0.14 0.27 0.06 12 1 -0.46 0.32 -0.07 0.02 -0.20 -0.02 0.37 -0.22 0.06 13 6 0.00 -0.02 -0.00 -0.02 -0.02 -0.01 -0.02 0.02 -0.00 14 1 0.18 -0.19 0.01 0.15 -0.18 0.02 0.07 -0.07 0.00 15 1 -0.16 -0.04 0.06 -0.13 0.04 0.05 -0.09 0.03 0.03 16 1 -0.12 -0.01 -0.13 -0.09 0.08 -0.09 -0.07 0.04 -0.07 17 8 0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.01 0.00 -0.02 18 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 19 1 0.02 -0.02 -0.03 -0.01 0.00 0.00 0.01 -0.00 -0.00 20 1 0.03 0.03 -0.02 0.01 0.00 0.00 -0.01 0.00 -0.00 21 1 -0.04 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 22 1 -0.12 -0.01 0.04 0.01 0.01 -0.00 0.12 -0.01 -0.03 49 50 51 A A A Frequencies -- 1744.4191 3025.8285 3041.5503 Red. masses -- 9.3027 1.0389 1.0353 Frc consts -- 16.6786 5.6041 5.6429 IR Inten -- 238.6904 24.7749 10.6696 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.14 0.67 0.00 0.00 -0.00 0.00 0.00 -0.00 2 7 -0.06 0.02 -0.06 0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 0.05 -0.01 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 6 -0.03 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 5 6 0.02 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 6 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 7 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 8 6 -0.03 0.02 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 9 1 0.03 -0.04 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 1 -0.02 -0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 11 1 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 12 1 -0.03 0.02 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 6 -0.00 -0.00 0.00 -0.03 0.04 -0.02 -0.00 0.00 0.00 14 1 -0.01 0.02 -0.02 -0.28 -0.29 -0.11 -0.00 -0.00 -0.00 15 1 0.04 -0.00 -0.01 0.28 -0.17 0.67 0.00 -0.00 0.00 16 1 0.02 -0.03 0.03 0.38 0.00 -0.35 0.00 0.00 -0.00 17 8 -0.08 0.09 -0.41 0.00 -0.00 0.00 -0.00 -0.00 0.00 18 6 -0.02 0.01 -0.05 0.00 -0.00 0.00 -0.04 0.00 -0.02 19 1 0.10 -0.06 -0.02 -0.00 -0.00 0.00 0.25 0.47 -0.08 20 1 0.11 0.06 0.03 -0.00 0.00 0.00 0.24 -0.35 -0.28 21 1 -0.25 -0.00 -0.03 -0.00 0.00 -0.01 0.01 -0.16 0.65 22 1 0.43 0.02 -0.17 0.00 0.00 0.00 -0.00 0.00 -0.00 52 53 54 A A A Frequencies -- 3074.3805 3104.9903 3110.6950 Red. masses -- 1.0976 1.1010 1.1023 Frc consts -- 6.1121 6.2540 6.2844 IR Inten -- 11.9391 17.7900 13.3124 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 7 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 3 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 4 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 5 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 6 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 7 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 8 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 9 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 11 1 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 12 1 0.00 0.01 0.00 -0.02 -0.04 -0.01 0.00 0.00 0.00 13 6 -0.01 0.00 0.09 -0.08 -0.05 -0.01 0.00 0.00 0.00 14 1 -0.16 -0.16 -0.04 0.58 0.62 0.23 -0.01 -0.01 -0.00 15 1 -0.25 0.15 -0.55 0.05 -0.05 0.17 -0.00 0.00 -0.01 16 1 0.57 -0.01 -0.48 0.31 -0.01 -0.29 -0.01 0.00 0.01 17 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.06 0.06 19 1 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.36 0.66 -0.09 20 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.06 -0.02 21 1 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.02 0.15 -0.63 22 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 55 56 57 A A A Frequencies -- 3115.7814 3157.9342 3169.9850 Red. masses -- 1.1012 1.0867 1.0888 Frc consts -- 6.2989 6.3849 6.4461 IR Inten -- 6.8085 5.1736 6.7479 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 2 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 4 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 5 6 -0.00 0.00 -0.00 -0.04 -0.06 -0.01 -0.02 -0.04 -0.01 6 6 0.00 -0.00 -0.00 0.04 -0.00 0.01 -0.03 0.01 -0.01 7 6 0.00 -0.00 0.00 -0.01 0.02 -0.00 0.03 -0.05 0.00 8 6 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.02 0.03 0.01 9 1 -0.00 -0.00 -0.00 0.05 0.08 0.02 -0.21 -0.31 -0.08 10 1 -0.00 0.00 -0.00 0.10 -0.21 0.00 -0.30 0.62 -0.00 11 1 0.00 0.00 0.00 -0.51 0.04 -0.11 0.37 -0.03 0.08 12 1 0.00 0.00 0.00 0.43 0.66 0.17 0.26 0.40 0.10 13 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 1 -0.00 -0.00 -0.00 0.03 0.03 0.01 0.01 0.01 0.00 15 1 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 0.00 16 1 -0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.00 17 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 18 6 0.02 -0.07 -0.06 0.00 -0.00 0.00 0.00 0.00 0.00 19 1 0.18 0.31 -0.07 -0.00 -0.00 0.00 -0.00 -0.00 0.00 20 1 -0.42 0.59 0.46 -0.00 0.00 0.00 0.00 -0.00 -0.00 21 1 0.01 -0.10 0.34 0.00 0.00 -0.00 0.00 -0.00 0.00 22 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3179.9760 3190.9734 3610.3190 Red. masses -- 1.0925 1.0967 1.0765 Frc consts -- 6.5090 6.5796 8.2669 IR Inten -- 19.5844 10.3374 23.5966 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 7 0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 0.02 -0.07 3 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 4 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.02 -0.01 0.01 0.01 0.00 -0.00 0.00 -0.00 6 6 -0.06 0.00 -0.01 0.03 -0.00 0.01 0.00 0.00 0.00 7 6 -0.00 0.02 0.00 0.03 -0.05 0.00 -0.00 -0.00 -0.00 8 6 -0.03 -0.05 -0.01 -0.03 -0.05 -0.01 0.00 -0.00 -0.00 9 1 0.36 0.53 0.13 0.35 0.52 0.13 0.00 0.00 0.00 10 1 0.08 -0.18 -0.00 -0.28 0.59 -0.00 0.00 -0.00 0.00 11 1 0.64 -0.05 0.14 -0.37 0.02 -0.08 0.00 0.00 0.00 12 1 0.15 0.24 0.06 -0.07 -0.11 -0.03 0.00 0.00 0.00 13 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 14 1 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 16 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 18 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 19 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 20 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 21 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 22 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.25 -0.24 0.93 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 149.08406 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 842.775813 2395.002689 2872.781604 X 0.999855 -0.003325 0.016693 Y 0.003130 0.999926 0.011741 Z -0.016730 -0.011687 0.999792 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10277 0.03616 0.03015 Rotational constants (GHZ): 2.14143 0.75354 0.62822 1 imaginary frequencies ignored. Zero-point vibrational energy 475572.6 (Joules/Mol) 113.66457 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 71.26 113.35 135.33 177.95 259.48 (Kelvin) 408.12 427.96 499.26 526.89 653.24 660.74 755.43 763.19 827.71 906.49 955.35 1050.19 1088.00 1138.33 1245.23 1267.63 1358.18 1403.17 1425.39 1450.26 1459.80 1514.57 1531.76 1534.94 1634.97 1705.24 1739.92 1778.16 1823.25 1884.53 1895.88 2011.69 2039.78 2118.46 2122.06 2133.06 2138.42 2156.50 2162.00 2198.92 2326.65 2363.77 2509.83 4353.49 4376.11 4423.35 4467.39 4475.60 4482.91 4543.56 4560.90 4575.28 4591.10 5194.44 Zero-point correction= 0.181136 (Hartree/Particle) Thermal correction to Energy= 0.191390 Thermal correction to Enthalpy= 0.192334 Thermal correction to Gibbs Free Energy= 0.144774 Sum of electronic and zero-point Energies= -479.543679 Sum of electronic and thermal Energies= -479.533424 Sum of electronic and thermal Enthalpies= -479.532480 Sum of electronic and thermal Free Energies= -479.580041 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.099 38.496 100.100 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 30.140 Vibrational 118.322 32.535 29.052 Vibration 1 0.595 1.978 4.836 Vibration 2 0.600 1.963 3.921 Vibration 3 0.603 1.953 3.574 Vibration 4 0.610 1.929 3.042 Vibration 5 0.629 1.866 2.325 Vibration 6 0.682 1.704 1.512 Vibration 7 0.691 1.678 1.431 Vibration 8 0.725 1.581 1.180 Vibration 9 0.739 1.542 1.096 Vibration 10 0.812 1.352 0.784 Vibration 11 0.817 1.340 0.768 Vibration 12 0.880 1.195 0.598 Vibration 13 0.885 1.183 0.586 Vibration 14 0.932 1.085 0.494 Q Log10(Q) Ln(Q) Total Bot 0.256361D-66 -66.591148 -153.331786 Total V=0 0.531572D+17 16.725562 38.512031 Vib (Bot) 0.415666D-80 -80.381255 -185.084680 Vib (Bot) 1 0.417383D+01 0.620535 1.428835 Vib (Bot) 2 0.261448D+01 0.417385 0.961066 Vib (Bot) 3 0.218438D+01 0.339328 0.781333 Vib (Bot) 4 0.165082D+01 0.217698 0.501269 Vib (Bot) 5 0.111357D+01 0.046718 0.107572 Vib (Bot) 6 0.676483D+00 -0.169743 -0.390848 Vib (Bot) 7 0.640277D+00 -0.193632 -0.445855 Vib (Bot) 8 0.532718D+00 -0.273502 -0.629762 Vib (Bot) 9 0.498426D+00 -0.302399 -0.696300 Vib (Bot) 10 0.376464D+00 -0.424276 -0.976932 Vib (Bot) 11 0.370600D+00 -0.431094 -0.992631 Vib (Bot) 12 0.306000D+00 -0.514279 -1.184171 Vib (Bot) 13 0.301373D+00 -0.520896 -1.199408 Vib (Bot) 14 0.266127D+00 -0.574910 -1.323780 Vib (V=0) 0.861898D+03 2.935456 6.759137 Vib (V=0) 1 0.470367D+01 0.672437 1.548344 Vib (V=0) 2 0.316186D+01 0.499943 1.151161 Vib (V=0) 3 0.274088D+01 0.437889 1.008277 Vib (V=0) 4 0.222487D+01 0.347305 0.799700 Vib (V=0) 5 0.172067D+01 0.235698 0.542715 Vib (V=0) 6 0.134121D+01 0.127496 0.293570 Vib (V=0) 7 0.131238D+01 0.118058 0.271839 Vib (V=0) 8 0.123061D+01 0.090120 0.207509 Vib (V=0) 9 0.120599D+01 0.081345 0.187305 Vib (V=0) 10 0.112588D+01 0.051492 0.118565 Vib (V=0) 11 0.112237D+01 0.050136 0.115443 Vib (V=0) 12 0.108620D+01 0.035912 0.082690 Vib (V=0) 13 0.108380D+01 0.034950 0.080476 Vib (V=0) 14 0.106641D+01 0.027925 0.064301 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.715485D+08 7.854601 18.085887 Rotational 0.861997D+06 5.935506 13.667007 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017640 0.000007736 0.000058776 2 7 -0.000033620 0.000013027 -0.000044656 3 6 0.000025433 0.000001456 0.000003354 4 6 -0.000001976 -0.000002013 -0.000002341 5 6 -0.000006540 0.000001739 0.000015127 6 6 0.000010827 -0.000005309 -0.000018999 7 6 -0.000010730 0.000001947 0.000014496 8 6 -0.000005843 -0.000001186 -0.000014360 9 1 -0.000000863 -0.000000179 -0.000001659 10 1 -0.000001354 -0.000000159 -0.000000035 11 1 -0.000000083 -0.000000887 0.000000043 12 1 0.000002037 0.000000418 0.000001668 13 6 0.000000913 -0.000003298 -0.000002676 14 1 0.000001205 -0.000000108 -0.000000227 15 1 0.000004482 0.000001373 0.000000930 16 1 -0.000000633 0.000000295 0.000000187 17 8 0.000022092 -0.000004250 -0.000024905 18 6 0.000008764 -0.000009094 0.000009409 19 1 0.000005442 0.000000416 0.000000897 20 1 0.000003047 0.000001460 0.000001053 21 1 -0.000006582 0.000001774 0.000000359 22 1 0.000001620 -0.000005160 0.000003562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058776 RMS 0.000012738 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044525 RMS 0.000007045 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00359 0.00020 0.00115 0.00286 0.01578 Eigenvalues --- 0.01662 0.01695 0.01743 0.02054 0.02125 Eigenvalues --- 0.02344 0.02462 0.02730 0.02882 0.03932 Eigenvalues --- 0.05301 0.05694 0.05728 0.05808 0.10920 Eigenvalues --- 0.11540 0.11755 0.12093 0.12110 0.12301 Eigenvalues --- 0.12485 0.13769 0.13829 0.14460 0.14821 Eigenvalues --- 0.15997 0.18929 0.19136 0.19461 0.20054 Eigenvalues --- 0.21912 0.22097 0.22707 0.29503 0.30707 Eigenvalues --- 0.32372 0.32847 0.33582 0.33723 0.33783 Eigenvalues --- 0.34328 0.34546 0.34794 0.35519 0.35627 Eigenvalues --- 0.35720 0.36187 0.41147 0.41519 0.42934 Eigenvalues --- 0.46094 0.46180 0.46648 0.50606 0.81338 Eigenvectors required to have negative eigenvalues: D14 D13 D12 D11 D31 1 -0.50700 -0.50180 -0.48933 -0.48413 -0.05405 D32 D30 D28 D29 D27 1 -0.05352 -0.04853 -0.04696 -0.04642 -0.04143 Angle between quadratic step and forces= 84.66 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00105665 RMS(Int)= 0.00000130 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59230 -0.00004 0.00000 -0.00013 -0.00013 2.59217 R2 2.29886 0.00003 0.00000 0.00006 0.00006 2.29892 R3 2.86955 -0.00002 0.00000 -0.00005 -0.00005 2.86950 R4 2.70926 0.00001 0.00000 0.00006 0.00006 2.70932 R5 1.90520 0.00000 0.00000 -0.00000 -0.00000 1.90520 R6 2.64741 0.00001 0.00000 0.00000 0.00000 2.64742 R7 2.62818 -0.00001 0.00000 -0.00003 -0.00003 2.62815 R8 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R9 2.84633 -0.00000 0.00000 0.00000 0.00000 2.84633 R10 2.62710 -0.00000 0.00000 -0.00000 -0.00000 2.62709 R11 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R12 2.62589 0.00000 0.00000 0.00000 0.00000 2.62589 R13 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 R14 2.62513 0.00000 0.00000 0.00001 0.00001 2.62514 R15 2.04683 -0.00000 0.00000 -0.00000 -0.00000 2.04682 R16 2.04669 0.00000 0.00000 -0.00000 -0.00000 2.04669 R17 2.06050 0.00000 0.00000 -0.00000 -0.00000 2.06049 R18 2.06691 -0.00000 0.00000 0.00000 0.00000 2.06691 R19 2.06444 -0.00000 0.00000 -0.00001 -0.00001 2.06443 R20 2.06191 -0.00000 0.00000 -0.00002 -0.00002 2.06188 R21 2.06089 -0.00000 0.00000 0.00002 0.00002 2.06091 R22 2.06219 0.00000 0.00000 0.00001 0.00001 2.06220 A1 2.14333 0.00001 0.00000 0.00004 0.00004 2.14337 A2 2.01243 -0.00000 0.00000 0.00004 0.00004 2.01247 A3 2.12742 -0.00001 0.00000 -0.00008 -0.00008 2.12734 A4 2.15826 -0.00002 0.00000 -0.00010 -0.00010 2.15815 A5 2.06171 0.00001 0.00000 0.00007 0.00007 2.06177 A6 2.06240 0.00001 0.00000 -0.00001 -0.00001 2.06239 A7 2.09578 0.00001 0.00000 0.00004 0.00004 2.09582 A8 2.07753 -0.00001 0.00000 -0.00008 -0.00008 2.07744 A9 2.10986 0.00001 0.00000 0.00004 0.00004 2.10990 A10 2.05622 -0.00000 0.00000 -0.00002 -0.00002 2.05621 A11 2.11707 0.00000 0.00000 0.00002 0.00002 2.11709 A12 2.10983 -0.00000 0.00000 -0.00000 -0.00000 2.10983 A13 2.12017 -0.00000 0.00000 -0.00001 -0.00001 2.12015 A14 2.07618 0.00000 0.00000 0.00002 0.00002 2.07620 A15 2.08681 -0.00000 0.00000 -0.00001 -0.00001 2.08680 A16 2.09412 0.00000 0.00000 0.00001 0.00001 2.09413 A17 2.09118 -0.00000 0.00000 -0.00002 -0.00002 2.09116 A18 2.09787 0.00000 0.00000 0.00001 0.00001 2.09788 A19 2.08408 0.00000 0.00000 0.00001 0.00001 2.08408 A20 2.10342 -0.00000 0.00000 -0.00000 -0.00000 2.10342 A21 2.09568 -0.00000 0.00000 -0.00000 -0.00000 2.09568 A22 2.10185 -0.00000 0.00000 -0.00003 -0.00003 2.10182 A23 2.07442 0.00000 0.00000 -0.00000 -0.00000 2.07442 A24 2.10688 0.00000 0.00000 0.00003 0.00003 2.10691 A25 1.93239 0.00000 0.00000 -0.00001 -0.00001 1.93239 A26 1.95184 -0.00000 0.00000 -0.00003 -0.00003 1.95182 A27 1.93782 0.00000 0.00000 0.00002 0.00002 1.93784 A28 1.88074 0.00000 0.00000 -0.00003 -0.00003 1.88071 A29 1.88759 0.00000 0.00000 0.00001 0.00001 1.88759 A30 1.87067 0.00000 0.00000 0.00003 0.00003 1.87071 A31 1.89412 -0.00001 0.00000 -0.00010 -0.00010 1.89402 A32 1.89563 -0.00000 0.00000 -0.00002 -0.00002 1.89561 A33 1.98746 0.00001 0.00000 0.00010 0.00010 1.98756 A34 1.87603 0.00000 0.00000 -0.00003 -0.00003 1.87600 A35 1.90163 0.00000 0.00000 0.00006 0.00006 1.90170 A36 1.90584 0.00000 0.00000 -0.00003 -0.00003 1.90582 D1 0.00054 0.00000 0.00000 -0.00059 -0.00059 -0.00005 D2 -3.09674 0.00000 0.00000 0.00076 0.00076 -3.09598 D3 -3.13636 -0.00000 0.00000 -0.00070 -0.00070 -3.13706 D4 0.04955 0.00000 0.00000 0.00064 0.00064 0.05019 D5 2.07248 0.00000 0.00000 0.00281 0.00281 2.07529 D6 -2.17621 -0.00000 0.00000 0.00271 0.00271 -2.17349 D7 -0.04862 0.00000 0.00000 0.00273 0.00273 -0.04588 D8 -1.06447 0.00000 0.00000 0.00270 0.00270 -1.06177 D9 0.97003 -0.00000 0.00000 0.00260 0.00260 0.97264 D10 3.09762 0.00000 0.00000 0.00262 0.00262 3.10025 D11 -1.66276 0.00000 0.00000 0.00052 0.00052 -1.66224 D12 1.48474 0.00000 0.00000 0.00060 0.00060 1.48534 D13 1.43449 -0.00000 0.00000 -0.00082 -0.00082 1.43367 D14 -1.70119 -0.00000 0.00000 -0.00075 -0.00075 -1.70193 D15 -3.12259 0.00000 0.00000 0.00009 0.00009 -3.12250 D16 0.03060 0.00000 0.00000 0.00007 0.00007 0.03067 D17 0.01298 0.00000 0.00000 0.00001 0.00001 0.01299 D18 -3.11701 0.00000 0.00000 -0.00001 -0.00001 -3.11702 D19 3.12761 -0.00000 0.00000 -0.00010 -0.00010 3.12750 D20 -0.02268 -0.00000 0.00000 -0.00004 -0.00004 -0.02272 D21 -0.00802 -0.00000 0.00000 -0.00003 -0.00003 -0.00805 D22 3.12488 0.00000 0.00000 0.00003 0.00003 3.12491 D23 -0.00863 -0.00000 0.00000 -0.00011 -0.00011 -0.00874 D24 3.14140 0.00000 0.00000 0.00002 0.00002 3.14142 D25 3.12141 -0.00000 0.00000 -0.00008 -0.00008 3.12133 D26 -0.01175 -0.00000 0.00000 0.00004 0.00004 -0.01170 D27 3.10559 -0.00000 0.00000 -0.00083 -0.00083 3.10476 D28 -1.07996 -0.00000 0.00000 -0.00088 -0.00088 -1.08083 D29 1.00862 -0.00000 0.00000 -0.00084 -0.00084 1.00778 D30 -0.02405 -0.00000 0.00000 -0.00085 -0.00085 -0.02490 D31 2.07359 -0.00000 0.00000 -0.00090 -0.00090 2.07269 D32 -2.12102 -0.00000 0.00000 -0.00087 -0.00087 -2.12188 D33 -0.00077 0.00001 0.00000 0.00022 0.00022 -0.00055 D34 -3.13703 0.00000 0.00000 0.00005 0.00005 -3.13698 D35 3.13234 0.00000 0.00000 0.00009 0.00009 3.13243 D36 -0.00392 -0.00000 0.00000 -0.00007 -0.00007 -0.00399 D37 0.00604 -0.00001 0.00000 -0.00023 -0.00023 0.00581 D38 -3.13321 -0.00000 0.00000 -0.00011 -0.00011 -3.13332 D39 -3.14091 -0.00000 0.00000 -0.00007 -0.00007 -3.14097 D40 0.00303 0.00000 0.00000 0.00006 0.00006 0.00309 D41 -0.00170 0.00000 0.00000 0.00014 0.00014 -0.00156 D42 -3.13443 0.00000 0.00000 0.00008 0.00008 -3.13436 D43 3.13756 0.00000 0.00000 0.00002 0.00002 3.13758 D44 0.00482 -0.00000 0.00000 -0.00004 -0.00004 0.00478 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.004623 0.001800 NO RMS Displacement 0.001057 0.001200 YES Predicted change in Energy=-2.388988D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3717 -DE/DX = 0.0 ! ! R2 R(1,17) 1.2165 -DE/DX = 0.0 ! ! R3 R(1,18) 1.5185 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4337 -DE/DX = 0.0 ! ! R5 R(2,22) 1.0082 -DE/DX = 0.0 ! ! R6 R(3,4) 1.401 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3908 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3958 -DE/DX = 0.0 ! ! R9 R(4,13) 1.5062 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3902 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0843 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3896 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0836 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3892 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0831 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0831 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0904 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0938 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0925 -DE/DX = 0.0 ! ! R20 R(18,19) 1.0911 -DE/DX = 0.0 ! ! R21 R(18,20) 1.0906 -DE/DX = 0.0 ! ! R22 R(18,21) 1.0913 -DE/DX = 0.0 ! ! A1 A(2,1,17) 122.8058 -DE/DX = 0.0 ! ! A2 A(2,1,18) 115.3062 -DE/DX = 0.0 ! ! A3 A(17,1,18) 121.8875 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.6531 -DE/DX = 0.0 ! ! A5 A(1,2,22) 118.1309 -DE/DX = 0.0 ! ! A6 A(3,2,22) 118.1663 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0819 -DE/DX = 0.0 ! ! A8 A(2,3,8) 119.0288 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.8884 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.8119 -DE/DX = 0.0 ! ! A11 A(3,4,13) 121.3005 -DE/DX = 0.0 ! ! A12 A(5,4,13) 120.8842 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.4758 -DE/DX = 0.0 ! ! A14 A(4,5,12) 118.9577 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5647 -DE/DX = 0.0 ! ! A16 A(5,6,7) 119.985 -DE/DX = 0.0 ! ! A17 A(5,6,11) 119.8148 -DE/DX = 0.0 ! ! A18 A(7,6,11) 120.1995 -DE/DX = 0.0 ! ! A19 A(6,7,8) 119.4091 -DE/DX = 0.0 ! ! A20 A(6,7,10) 120.5169 -DE/DX = 0.0 ! ! A21 A(8,7,10) 120.0738 -DE/DX = 0.0 ! ! A22 A(3,8,7) 120.4257 -DE/DX = 0.0 ! ! A23 A(3,8,9) 118.8553 -DE/DX = 0.0 ! ! A24 A(7,8,9) 120.7172 -DE/DX = 0.0 ! ! A25 A(4,13,14) 110.7176 -DE/DX = 0.0 ! ! A26 A(4,13,15) 111.8309 -DE/DX = 0.0 ! ! A27 A(4,13,16) 111.0299 -DE/DX = 0.0 ! ! A28 A(14,13,15) 107.7568 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.1511 -DE/DX = 0.0 ! ! A30 A(15,13,16) 107.1835 -DE/DX = 0.0 ! ! A31 A(1,18,19) 108.5196 -DE/DX = 0.0 ! ! A32 A(1,18,20) 108.6105 -DE/DX = 0.0 ! ! A33 A(1,18,21) 113.8789 -DE/DX = 0.0 ! ! A34 A(19,18,20) 107.4868 -DE/DX = 0.0 ! ! A35 A(19,18,21) 108.9592 -DE/DX = 0.0 ! ! A36 A(20,18,21) 109.1954 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -0.0031 -DE/DX = 0.0 ! ! D2 D(17,1,2,22) -177.3867 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) -179.7405 -DE/DX = 0.0 ! ! D4 D(18,1,2,22) 2.8759 -DE/DX = 0.0 ! ! D5 D(2,1,18,19) 118.9052 -DE/DX = 0.0 ! ! D6 D(2,1,18,20) -124.5319 -DE/DX = 0.0 ! ! D7 D(2,1,18,21) -2.6289 -DE/DX = 0.0 ! ! D8 D(17,1,18,19) -60.8348 -DE/DX = 0.0 ! ! D9 D(17,1,18,20) 55.7281 -DE/DX = 0.0 ! ! D10 D(17,1,18,21) 177.631 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -95.2394 -DE/DX = 0.0 ! ! D12 D(1,2,3,8) 85.1036 -DE/DX = 0.0 ! ! D13 D(22,2,3,4) 82.1433 -DE/DX = 0.0 ! ! D14 D(22,2,3,8) -97.5137 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -178.9061 -DE/DX = 0.0 ! ! D16 D(2,3,4,13) 1.7573 -DE/DX = 0.0 ! ! D17 D(8,3,4,5) 0.7443 -DE/DX = 0.0 ! ! D18 D(8,3,4,13) -178.5923 -DE/DX = 0.0 ! ! D19 D(2,3,8,7) 179.1928 -DE/DX = 0.0 ! ! D20 D(2,3,8,9) -1.3019 -DE/DX = 0.0 ! ! D21 D(4,3,8,7) -0.4613 -DE/DX = 0.0 ! ! D22 D(4,3,8,9) 179.044 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.5007 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.9898 -DE/DX = 0.0 ! ! D25 D(13,4,5,6) 178.8389 -DE/DX = 0.0 ! ! D26 D(13,4,5,12) -0.6706 -DE/DX = 0.0 ! ! D27 D(3,4,13,14) 177.8896 -DE/DX = 0.0 ! ! D28 D(3,4,13,15) -61.9273 -DE/DX = 0.0 ! ! D29 D(3,4,13,16) 57.7413 -DE/DX = 0.0 ! ! D30 D(5,4,13,14) -1.4267 -DE/DX = 0.0 ! ! D31 D(5,4,13,15) 118.7564 -DE/DX = 0.0 ! ! D32 D(5,4,13,16) -121.575 -DE/DX = 0.0 ! ! D33 D(4,5,6,7) -0.0317 -DE/DX = 0.0 ! ! D34 D(4,5,6,11) -179.7354 -DE/DX = 0.0 ! ! D35 D(12,5,6,7) 179.4749 -DE/DX = 0.0 ! ! D36 D(12,5,6,11) -0.2288 -DE/DX = 0.0 ! ! D37 D(5,6,7,8) 0.333 -DE/DX = 0.0 ! ! D38 D(5,6,7,10) -179.5257 -DE/DX = 0.0 ! ! D39 D(11,6,7,8) -179.9644 -DE/DX = 0.0 ! ! D40 D(11,6,7,10) 0.1768 -DE/DX = 0.0 ! ! D41 D(6,7,8,3) -0.0894 -DE/DX = 0.0 ! ! D42 D(6,7,8,9) -179.5854 -DE/DX = 0.0 ! ! D43 D(10,7,8,3) 179.77 -DE/DX = 0.0 ! ! D44 D(10,7,8,9) 0.274 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.141724D+01 0.360227D+01 0.120159D+02 x -0.987269D+00 -0.250939D+01 -0.837041D+01 y -0.760968D-01 -0.193419D+00 -0.645175D+00 z 0.101395D+01 0.257719D+01 0.859659D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.116765D+03 0.173028D+02 0.192520D+02 aniso 0.539477D+02 0.799423D+01 0.889478D+01 xx 0.121930D+03 0.180682D+02 0.201035D+02 yx 0.697045D+01 0.103291D+01 0.114927D+01 yy 0.117174D+03 0.173633D+02 0.193193D+02 zx 0.297519D+02 0.440878D+01 0.490543D+01 zy -0.272144D+01 -0.403277D+00 -0.448706D+00 zz 0.111192D+03 0.164770D+02 0.183332D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00473877 -0.15704551 0.03034670 7 1.80946755 0.10706373 1.86307783 6 4.46885617 0.15393803 1.34775759 6 5.89733158 -2.06657419 1.54162850 6 8.48640528 -1.91009108 1.06277032 6 9.62301102 0.36230791 0.39496404 6 8.17518482 2.54336981 0.18987193 6 5.59697754 2.42905508 0.67060737 1 4.42853632 4.10179883 0.51052522 1 9.04132791 4.31951830 -0.34359411 1 11.63634870 0.42408995 0.02663138 1 9.62563447 -3.60752491 1.20316043 6 4.68375266 -4.55140454 2.21575743 1 6.07751700 -6.06897281 2.20883945 1 3.81726282 -4.49980959 4.09156548 1 3.19598332 -5.03847194 0.86993922 8 0.50194623 -0.37588820 -2.20127794 6 -2.71400738 -0.14644692 0.97589760 1 -3.69937653 1.45126016 0.12275614 1 -3.64429956 -1.86664454 0.32570988 1 -2.88152943 -0.01885387 3.02730615 1 1.24358694 0.20358694 3.67973816 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.141724D+01 0.360227D+01 0.120159D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.141724D+01 0.360227D+01 0.120159D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.116765D+03 0.173028D+02 0.192520D+02 aniso 0.539477D+02 0.799423D+01 0.889478D+01 xx 0.146307D+03 0.216805D+02 0.241228D+02 yx 0.349971D+01 0.518603D+00 0.577024D+00 yy 0.116494D+03 0.172626D+02 0.192072D+02 zx -0.454863D+01 -0.674038D+00 -0.749968D+00 zy -0.850974D+01 -0.126101D+01 -0.140307D+01 zz 0.874952D+02 0.129655D+02 0.144260D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C9H11N1O1\ANZOVINO\22-M ay-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C9H11ON 2-methylacetanilide\\0,1\C,-0.0111729906,-0.08 37728114,0.005279972\N,-0.0013644597,-0.0172539823,1.375415426\C,1.197 2470809,-0.0085335402,2.161984987\C,1.6934812162,-1.2035938315,2.69887 15261\C,2.8507037819,-1.1371930862,3.4764394178\C,3.501979631,0.069147 9315,3.7071681667\C,3.0029939007,1.2439092031,3.1577791369\C,1.8487163 754,1.1996067823,2.3861258147\H,1.4450251367,2.1013272502,1.9423242237 \H,3.5078379749,2.1873907083,3.3255668928\H,4.401070453,0.0890218288,4 .3116550487\H,3.2508535745,-2.0510604455,3.9013157561\C,1.0131158139,- 2.5214512725,2.4361258672\H,1.5620840726,-3.339049209,2.904172716\H,-0 .0077781265,-2.5374945936,2.8283430478\H,0.9502653115,-2.7233575555,1. 364331802\O,1.0062765076,-0.1418229711,-0.659034047\C,-1.3879727085,-0 .0737798099,-0.6351618995\H,-1.4658422895,0.8058795296,-1.2759963552\H ,-1.4814738912,-0.9533313557,-1.2731294739\H,-2.2092299311,-0.06272852 55,0.0833570802\H,-0.8868974038,-0.0113501617,1.8573302831\\Version=ES 64L-G16RevC.01\State=1-A\HF=-479.7248146\RMSD=4.669e-09\RMSF=1.274e-05 \ZeroPoint=0.181136\Thermal=0.1913903\ETot=-479.5334243\HTot=-479.5324 801\GTot=-479.580041\Dipole=-0.9872687,-0.0760968,1.0139462\DipoleDeri v=1.1073887,-0.0539689,-0.2384474,-0.0475851,0.1703053,0.0605285,0.266 8322,0.025154,1.9995408,-0.4082729,0.0000327,-0.2441226,0.0228801,-0.3 783163,-0.0423449,-0.2933142,-0.0008997,-1.2666586,0.395748,-0.0048785 ,0.4611175,-0.0511713,0.0624739,-0.0328492,0.2998488,-0.0161682,0.2754 51,-0.0064055,0.1808069,-0.0459733,0.1458992,0.1962257,0.0495549,0.006 8422,0.1048575,-0.0736311,-0.0956353,-0.1473231,0.0474141,-0.0519872,- 0.0254927,-0.0345379,0.0322681,-0.1148341,-0.1077261,0.0323532,0.00722 32,0.0912169,-0.001513,0.028342,-0.0298208,0.0995527,-0.0207931,-0.059 3181,-0.0753148,0.0939954,0.0083356,0.0595241,0.0191067,-0.0060405,0.0 334029,0.0254018,-0.129948,-0.0716006,-0.0209159,-0.0272785,-0.0210555 ,-0.0044812,-0.0287545,0.0430641,-0.0641686,-0.0698627,0.0603883,0.046 2674,-0.039508,0.044726,-0.0191984,0.0587572,-0.0483248,0.0651569,0.08 40273,0.0453793,-0.0701954,-0.0552211,-0.0761444,-0.0565193,-0.0206213 ,-0.0470316,-0.0103857,0.0995782,-0.0329741,-0.0143375,-0.1127086,-0.0 077442,0.0654857,0.0065933,-0.1094954,0.0031207,0.0553651,0.0600773,0. 0350946,-0.0580615,0.0509478,-0.0658874,0.0701239,-0.0520942,0.0537043 ,0.0742714,0.0743995,-0.1102468,-0.0269004,-0.0455484,0.0436649,-0.026 1054,-0.0414043,-0.0803686,0.0771117,0.0063872,0.1071145,-0.0684908,0. 0220752,-0.0569631,0.0400213,-0.0495369,0.0912417,0.0292633,-0.1194398 ,-0.058268,0.0497257,-0.0037457,-0.0066803,-0.0355238,0.0686607,0.0020 9,0.0628345,0.058667,-0.0340052,0.003639,-0.0537253,0.0087106,-0.01872 21,-0.0219355,-0.059873,-0.078764,-0.9168131,0.0418159,0.4500187,0.020 9605,-0.3409802,-0.0279689,0.0462424,-0.0088659,-1.0267077,-0.1856355, 0.0056033,-0.1622474,0.0144584,0.0525531,0.0068374,-0.2823736,0.007786 5,-0.0734588,0.0298852,-0.0164709,-0.0130494,0.0238956,-0.0118262,0.08 25265,-0.0162463,0.0572385,0.0354155,0.0325555,0.0186966,-0.0099496,-0 .028323,-0.0131234,-0.0854973,-0.0126732,-0.0543671,0.0393765,-0.06944 5,0.0029278,0.0467689,-0.0022582,0.0761696,-0.0019436,0.1241218,-0.003 16,-0.0421567,0.0783072,-0.0089682,-0.0562778,-0.0145654,0.2564312,0.0 157872,-0.0464059,-0.0018678,0.0959967\Polar=121.929966,6.970447,117.1 736796,29.7519167,-2.7214449,111.1924843\Quadrupole=4.9544195,2.054184 ,-7.0086035,0.0165604,5.1357781,-0.6009718\PG=C01 [X(C9H11N1O1)]\NImag =1\\0.81883674,-0.02228096,0.22198805,-0.15754884,0.02445001,0.6759093 2,-0.13813284,0.00009338,-0.00772295,0.74511097,-0.00185738,-0.0447132 4,-0.00723319,0.00042156,0.07839608,-0.04363536,-0.01066251,-0.2750365 2,-0.06791727,0.01501698,0.67126415,0.00887814,-0.00137346,-0.03402774 ,-0.19685606,-0.00269269,-0.05027989,0.49619951,-0.00162014,-0.0036711 6,-0.00025540,-0.00285699,-0.06891378,0.00204166,0.05288750,0.64824901 ,-0.03151624,0.00025132,-0.02755701,-0.06478922,0.00119312,-0.13020741 ,0.20361935,-0.05177998,0.32917907,-0.00459414,0.00262839,0.00669360,- 0.02069860,0.02267822,-0.02521038,-0.12182605,0.01266236,-0.03758110,0 .50490211,-0.00192599,0.00021806,-0.00047918,0.00596333,0.00533786,0.0 0214702,0.06839425,-0.24768922,0.07879738,0.03534875,0.62264475,-0.002 81090,0.00144890,0.00287996,-0.01686233,0.01557137,-0.01099535,-0.0466 0335,0.03798834,-0.10955650,0.22049847,-0.04920541,0.33206854,-0.00104 367,0.00040803,-0.00006145,0.00371656,0.00068237,-0.00379603,-0.013082 32,0.06400777,-0.02332264,-0.23361832,-0.03828829,-0.10786876,0.498962 17,0.00175923,-0.00116819,-0.00224434,0.00312545,-0.00434301,0.0058284 9,0.02239844,0.03797011,0.01034661,0.01902925,-0.12791186,0.02234320,0 .02390560,0.70796950,0.00082382,-0.00050228,0.00044381,-0.00391763,0.0 0227543,0.00485067,-0.01621689,0.03721099,-0.01164471,-0.11702638,-0.0 1533061,-0.14368454,0.24358371,-0.08150153,0.31287542,-0.00001693,-0.0 0013831,0.00093807,-0.00040533,-0.00029860,0.00023303,-0.00241028,-0.0 0302491,0.00298143,-0.02171502,-0.02341718,-0.01504076,-0.15381326,-0. 11299194,-0.04192296,0.55113786,-0.00045403,0.00032801,0.00037366,0.00 052889,-0.00045340,0.00029186,-0.00406325,-0.06886431,0.00755346,-0.06 258313,0.03235529,-0.04658214,-0.05971594,-0.27901809,-0.00315444,0.04 152691,0.64687720,-0.00047860,-0.00014070,0.00081830,0.00026735,-0.000 35609,-0.00127367,0.00269133,0.00906729,-0.00472485,-0.00776517,-0.020 51943,0.00377466,-0.05097618,-0.03871981,-0.09037256,0.27486437,-0.062 76381,0.33191586,-0.00214827,-0.00017916,0.00130575,0.00335315,-0.0022 3568,-0.00386743,-0.02238715,-0.06415905,-0.00804592,-0.03419895,0.024 83338,-0.02372918,0.04679129,0.01671312,0.02313198,-0.13544762,0.02887 376,-0.05444284,0.51347957,-0.00084900,-0.00034206,0.00126958,-0.00539 725,-0.00324990,-0.00205913,-0.02011761,0.03217726,-0.01822812,0.02401 873,-0.01468662,0.01836336,-0.02194943,-0.05832072,-0.00330682,0.08145 157,-0.27275362,0.09317696,0.07790398,0.70889189,0.00101343,0.00112726 ,-0.00016219,-0.00174727,0.00104068,0.00753526,-0.01552335,-0.04758353 ,0.00289285,-0.02398855,0.01827250,-0.02367327,0.02940857,0.02287837,0 .02427010,-0.06366629,0.05836291,-0.11660771,0.24373011,-0.05272897,0. 30635721,-0.00369405,-0.00228569,0.00824336,-0.02867215,-0.02774072,-0 .02085803,-0.13918389,-0.04925496,-0.04175677,0.04730079,-0.02379233,0 .03036531,-0.03922311,-0.02586293,-0.01889445,-0.01222934,0.06456962,- 0.02468373,-0.24867615,-0.03836324,-0.11870595,0.51783268,0.00185556,0 .00055897,-0.00007042,-0.00456441,0.00463541,-0.00229319,-0.10998540,- 0.27752110,-0.03677636,0.01813428,-0.05719447,0.02292771,-0.02533324,- 0.02005999,-0.01440396,0.02609065,0.03622958,0.01259567,0.01518339,-0. 13019400,0.02222224,0.01477264,0.69701266,-0.00218630,-0.00145190,0.00 250895,-0.01918598,-0.01833677,-0.00658037,-0.03147957,0.00596495,-0.0 8642968,0.02341756,-0.00466094,0.02442959,-0.01810289,-0.01478820,-0.0 1486612,-0.01828810,0.03779589,-0.01104611,-0.12904635,-0.01341898,-0. 14802024,0.25695841,-0.09324884,0.32590048,0.00105223,-0.00009954,-0.0 0133197,0.00008422,0.00115360,0.00385818,0.00796753,-0.01284718,0.0045 5234,0.00085855,-0.00320944,-0.00301022,-0.00091431,-0.00068293,0.0000 6577,-0.00184186,-0.00161278,-0.00566519,-0.00462599,0.02319017,-0.009 79038,-0.08979647,0.08383996,-0.05178857,0.08889064,-0.00082101,-0.000 46742,-0.00066664,0.00135870,0.00285703,-0.00000701,0.01297468,-0.0194 2388,0.01338837,-0.00400878,-0.00287758,-0.00104039,-0.00067871,0.0002 0330,-0.00064583,-0.00113623,0.00170940,0.00030012,-0.00170357,0.00539 742,-0.00150358,0.08235006,-0.25205381,0.09638385,-0.08973097,0.265026 02,-0.00104509,-0.00052912,0.00050021,0.00246080,-0.00104404,-0.003133 90,0.00003598,-0.00477703,0.00556654,-0.00286944,-0.00052963,0.0040543 4,0.00017908,-0.00051984,-0.00057499,-0.00562319,-0.00026341,0.0031513 6,-0.00512665,0.01506261,-0.00299331,-0.05171811,0.09841861,-0.0897866 2,0.06021311,-0.10614489,0.08580754,-0.00041688,-0.00002036,0.00072124 ,-0.00092610,-0.00105558,-0.00085289,-0.00041678,0.00107642,-0.0052572 5,-0.00084045,0.00072388,-0.00006729,0.00192361,0.00178264,-0.00369784 ,0.00921808,0.01107508,0.00228371,-0.11228771,-0.11385595,-0.03117297, -0.00831159,-0.02452449,-0.00306981,-0.00044818,0.00077658,0.00219812, 0.11282981,-0.00005626,-0.00000794,0.00034410,-0.00001687,0.00004283,- 0.00016808,0.00006046,0.00200051,0.00106693,0.00072753,0.00015065,0.00 029483,0.00263208,-0.00259345,0.00352668,-0.01431191,-0.01837735,-0.00 579595,-0.11382318,-0.26820956,-0.03410631,0.00103859,0.00298708,0.000 68386,0.00008605,0.00060652,-0.00078216,0.12368486,0.28346879,-0.00027 482,-0.00003744,0.00067772,-0.00077004,-0.00071682,-0.00060377,-0.0050 9407,0.00149079,0.00348113,-0.00016382,0.00033293,-0.00106781,-0.00389 353,0.00287169,0.00381861,0.00691720,0.01126776,0.00535317,-0.03118504 ,-0.03389799,-0.04994807,-0.00758325,-0.01656091,0.00067135,0.00236574 ,-0.00036049,-0.00227767,0.03676372,0.03606581,0.04291388,0.00010357,0 .00004017,0.00023953,-0.00044494,0.00012512,0.00041563,0.00040519,-0.0 0009953,0.00063857,0.00252744,-0.00316074,-0.00256441,-0.00858681,0.00 172507,-0.00817163,-0.24139821,-0.00616091,-0.13759421,-0.00563851,-0. 00198848,-0.00556823,0.00281813,0.00177507,-0.00326955,-0.00035336,-0. 00019398,-0.00028706,-0.00063791,0.00060930,0.00206975,0.25243104,-0.0 0005390,-0.00004140,-0.00002575,0.00012477,0.00030411,-0.00018036,-0.0 0002592,-0.00160444,0.00015410,-0.00268296,-0.00418652,0.00016974,-0.0 2369509,0.00411705,-0.01617871,-0.00610319,-0.05989952,0.00007495,0.02 327971,0.00553249,0.01531037,0.00114878,-0.00408370,0.00281786,0.00111 987,0.00011036,0.00073281,-0.00011275,0.00090358,-0.00094058,0.0071853 8,0.05800243,-0.00020146,-0.00000789,0.00023424,0.00045746,-0.00026479 ,-0.00107750,0.00070812,0.00016215,-0.00008736,-0.00278642,-0.00022780 ,0.00533446,-0.00368310,0.00099657,0.00038759,-0.13748967,0.00002528,- 0.12925705,-0.01015671,-0.00176253,-0.00341036,-0.00310177,0.00328216, 0.00451319,-0.00051341,-0.00012802,-0.00017660,0.00219979,-0.00046896, -0.00229416,0.15244812,-0.00098083,0.12837565,-0.00047010,0.00014271,0 .00072153,-0.00085620,0.00111132,-0.00124233,-0.00092417,-0.00215075,- 0.00472493,-0.00640896,0.02281315,-0.01077195,-0.08892584,0.08264582,- 0.04992760,0.00905139,-0.01351720,0.00644063,0.00116583,-0.00327597,-0 .00319219,-0.00094737,-0.00058162,0.00003142,-0.00019892,0.00013445,0. 00037796,0.00031467,-0.00070433,0.00018799,-0.00057938,0.00079664,0.00 208117,0.08895718,0.00002596,0.00003261,-0.00021484,-0.00012798,0.0003 1220,-0.00006239,-0.00113007,0.00164217,0.00004111,-0.00130149,0.00185 996,-0.00056212,0.08334684,-0.25109174,0.09269420,0.01208737,-0.018983 39,0.01188879,-0.00412723,-0.00307210,-0.00114435,-0.00058704,0.000213 92,-0.00057791,0.00012606,-0.00006908,-0.00003599,0.00056532,-0.001007 76,0.00061378,0.00014343,0.00088323,-0.00069755,-0.08822667,0.26764173 ,-0.00033057,0.00022108,0.00071233,-0.00056310,0.00067551,-0.00093490, -0.00495099,-0.00033805,0.00329575,-0.00655502,0.01558713,-0.00315895, -0.05024464,0.09184712,-0.08518927,0.00218909,-0.00507958,0.00520994,- 0.00300982,-0.00055421,0.00486904,-0.00004069,-0.00067537,-0.00076604, 0.00038421,-0.00005898,-0.00053125,-0.00003238,-0.00026569,0.00027319, 0.00220380,-0.00028708,-0.00236226,0.05822657,-0.10065068,0.08118632,0 .00041525,0.00055191,0.00035771,-0.00206315,0.00195996,0.00176886,0.01 064789,0.00498715,0.00319165,-0.10541007,-0.04195770,-0.01664183,-0.01 239098,-0.02676450,-0.00811950,0.00042768,0.00131539,-0.00539435,-0.00 122488,-0.00095755,0.00006776,0.00081591,0.00350329,-0.00426347,0.0005 5384,0.00087269,0.00004173,-0.00023017,0.00006460,0.00053654,-0.000396 06,-0.00080379,-0.00010494,-0.00072845,-0.00067708,0.00258816,0.536916 64,-0.00030889,0.00022740,0.00032534,-0.00263629,-0.00143543,-0.002101 27,-0.01120859,-0.03057390,-0.00192200,-0.04929803,-0.17841645,-0.0166 9927,-0.00707324,-0.00243720,-0.00365551,0.00116648,0.00123093,0.00168 908,-0.00039516,-0.00029968,-0.00037140,0.00304991,-0.00045984,0.00292 446,-0.00055145,-0.00052422,-0.00021192,0.00000610,-0.00001920,-0.0001 1254,0.00030626,0.00034095,0.00014472,0.00219061,0.00089176,0.00078242 ,-0.03888046,0.50402003,-0.00139031,0.00082466,0.00135973,0.00235562,0 .00076163,-0.00437240,0.00621390,0.00911691,0.00701078,-0.01645245,-0. 01277656,-0.07930354,-0.01143779,-0.01700555,0.00084696,-0.00537263,0. 00203721,0.00418711,-0.00004905,-0.00078852,-0.00095747,-0.00385983,0. 00344137,0.00251238,0.00029196,0.00070560,0.00026344,0.00051651,-0.000 15073,-0.00061735,-0.00031044,-0.00061889,-0.00011582,0.00226608,-0.00 138648,-0.00272605,0.01093000,-0.02366878,0.54428561,-0.00017092,0.000 05789,0.00091171,0.00009131,0.00110839,-0.00068266,-0.00179736,-0.0025 3774,-0.00165153,0.00733718,-0.01270503,0.00749187,0.00054267,-0.00136 866,0.00056843,0.00015513,0.00004684,0.00022433,0.00004566,-0.00005717 ,-0.00002583,0.00048833,-0.00051737,0.00026515,-0.00014562,-0.00019524 ,0.00005059,0.00000073,0.00001556,-0.00001455,0.00000917,0.00005189,0. 00003451,0.00005483,0.00004804,-0.00018358,-0.11664253,0.10234795,-0.0 5919054,0.12525958,0.00013028,-0.00002158,-0.00056531,-0.00041559,0.00 028860,-0.00002365,-0.00367455,-0.00353974,-0.00185242,0.01502987,-0.0 2296834,0.01274355,0.00242259,0.00150261,0.00144877,-0.00028532,-0.000 14704,-0.00015306,-0.00023370,0.00033401,-0.00022553,0.00123318,-0.000 60389,0.00103961,-0.00023951,-0.00038164,-0.00009860,-0.00006222,0.000 05991,-0.00005790,0.00000603,0.00000490,-0.00000756,-0.00104160,0.0005 8595,-0.00079059,0.09833501,-0.19208488,0.08354601,-0.10734784,0.21144 532,0.00022281,-0.00034858,0.00036204,-0.00001800,0.00066066,-0.000081 31,-0.00144909,-0.00103287,0.00036468,0.00387598,-0.00534490,0.0014959 6,0.00004538,-0.00112126,0.00017766,0.00031318,0.00002487,-0.00005375, -0.00000129,-0.00008741,0.00008915,-0.00004886,-0.00014138,0.00033935, 0.00004097,-0.00010677,-0.00010236,-0.00000883,0.00001009,0.00002392,0 .00004359,0.00002871,-0.00002616,-0.00008157,-0.00000051,0.00030873,-0 .05869078,0.08600177,-0.09720764,0.06647448,-0.09245962,0.10097533,-0. 00010872,-0.00009278,0.00046786,0.00113948,0.00093770,0.00007012,-0.00 056842,0.00174813,-0.00188908,-0.01286290,-0.00321566,0.00255164,-0.00 020313,-0.00211500,0.00043863,0.00019344,-0.00008621,-0.00088442,0.000 28527,-0.00012071,0.00030886,-0.00050252,-0.00071153,-0.00034597,-0.00 001121,-0.00008441,0.00000698,-0.00003093,-0.00003031,0.00009174,-0.00 009274,-0.00013590,-0.00004045,-0.00016497,0.00000390,0.00055194,-0.26 709117,0.00167965,0.08783794,-0.01465634,0.00017984,0.00604736,0.29289 982,0.00022258,0.00031756,0.00054442,-0.00038747,0.00033107,0.00044842 ,-0.00039176,-0.00017203,-0.00112692,-0.02847883,-0.00025319,0.0106688 1,0.00008216,-0.00243180,0.00057519,0.00018766,-0.00041501,-0.00118712 ,-0.00042939,-0.00020840,-0.00005251,0.00050906,0.00020862,-0.00111312 ,0.00004873,-0.00001867,0.00004481,-0.00004803,0.00002383,0.00009831,- 0.00011560,-0.00018345,-0.00006289,-0.00037160,0.00016616,0.00012647,- 0.00041807,-0.04637638,0.00128331,0.02180437,0.00041976,-0.01022594,0. 00184306,0.05004760,0.00074898,-0.00013769,-0.00118383,-0.00019962,-0. 00093389,0.00085313,0.00052080,0.00108430,0.00087684,-0.00826154,-0.00 037265,0.00177955,-0.00057552,-0.00118495,-0.00040163,0.00011669,-0.00 005430,-0.00075000,0.00016380,0.00000033,0.00010234,-0.00018428,-0.000 19641,-0.00029423,0.00002103,0.00003595,0.00000835,-0.00004984,-0.0000 0250,0.00006773,-0.00007737,-0.00004658,0.00001523,-0.00018829,-0.0000 1654,0.00037286,0.08739497,0.00116669,-0.07720283,-0.01396580,-0.00112 287,0.00542419,-0.09551406,0.00122760,0.08168427,0.00073796,0.00028272 ,-0.00107719,0.00060064,-0.00048865,0.00055399,0.00025084,0.00155931,- 0.00021521,-0.00315950,-0.00462343,-0.01603713,-0.00062277,-0.00218115 ,-0.00009041,-0.00101675,0.00005490,0.00060125,0.00020150,-0.00003775, 0.00006742,-0.00059639,-0.00027254,0.00004647,0.00002332,-0.00000003,0 .00001882,0.00007195,-0.00005020,-0.00008994,-0.00008377,-0.00013630,- 0.00007036,0.00044209,-0.00017215,-0.00041433,-0.04372608,-0.00063897, -0.01363257,-0.00107457,-0.00393646,-0.01674078,0.00154679,0.00528763, 0.03096152,0.04734269,0.00111406,-0.00110156,0.00001838,0.00051163,0.0 0045411,-0.00022453,-0.00136818,0.00000603,-0.00031087,-0.00224144,-0. 00612385,-0.02913720,0.00009773,-0.00277030,0.00032283,-0.00102928,0.0 0009118,0.00062690,-0.00013907,-0.00033204,-0.00026682,-0.00075108,0.0 0045360,0.00063080,0.00004319,-0.00004953,0.00001606,0.00007180,-0.000 01062,-0.00005763,-0.00013884,-0.00019192,-0.00003336,-0.00000437,0.00 005604,-0.00038067,-0.00131817,-0.05454515,-0.04447771,-0.00018523,0.0 0506084,0.02389680,0.00059930,-0.00049991,-0.00045069,0.00507001,0.058 71845,-0.00032667,0.00018169,0.00051794,0.00037430,0.00103848,0.000010 87,-0.00119379,0.00157559,-0.00000472,-0.00229092,-0.00335340,-0.00270 952,0.00044611,-0.00091294,0.00004721,-0.00021436,0.00010462,0.0001353 9,0.00033917,-0.00002202,0.00019459,-0.00032100,-0.00062177,-0.0002699 0,-0.00002306,-0.00006106,-0.00000192,0.00003322,-0.00003619,-0.000017 46,-0.00004012,-0.00005720,0.00000373,0.00026195,-0.00007801,-0.000082 01,-0.01322098,-0.04375527,-0.29798754,-0.00006695,-0.00177419,-0.0119 7177,0.00013748,-0.00141849,-0.01166150,0.01565162,0.04957146,0.323904 60,-0.51342129,0.02214809,0.23454432,-0.00039257,0.00410348,0.06064711 ,-0.00872676,0.00002538,-0.00332850,0.00314414,0.00012943,0.00121817,0 .00022411,-0.00112655,0.00007197,0.00017834,0.00038904,0.00031630,0.00 130830,0.00062662,-0.00008257,0.00314156,-0.00048494,0.00055833,-0.000 74767,0.00018147,0.00058760,0.00027253,0.00008109,0.00026802,0.0000023 2,0.00001974,0.00010542,0.00028801,-0.00001742,0.00027820,-0.00010642, 0.00015345,0.00081730,0.00029914,-0.00015892,-0.00006902,0.00024845,0. 00021449,-0.00062427,-0.00067753,-0.00053363,0.00026033,0.57060317,0.0 2256053,-0.07946729,-0.01405240,0.00370483,0.01869975,-0.00606107,0.00 073786,-0.00362050,0.00030034,-0.00005137,-0.00029040,0.00002997,-0.00 029174,0.00021111,0.00002942,-0.00001044,0.00009490,0.00003741,0.00033 285,-0.00003360,-0.00009949,-0.00013455,-0.00033468,-0.00014446,-0.000 15109,0.00034499,0.00019010,-0.00002564,0.00000896,-0.00000399,-0.0000 1126,0.00004658,-0.00001045,0.00001778,0.00000211,-0.00011072,-0.00023 092,-0.00008765,-0.00057247,-0.00008673,0.00003223,0.00018934,-0.00003 714,-0.00002602,0.00034415,0.00027409,0.00069914,-0.00004119,-0.028513 76,0.03585154,0.24883529,-0.01475042,-0.25484874,0.06411780,-0.0059925 8,-0.06883079,0.00897743,0.00045908,0.00682990,-0.00138777,-0.00119982 ,-0.00040762,-0.00004012,0.00053780,-0.00025750,-0.00046869,0.00010220 ,-0.00022577,-0.00008089,-0.00044554,0.00008326,-0.00171008,0.00099630 ,-0.00127459,0.00032768,0.00010412,-0.00010688,-0.00023485,-0.00014626 ,-0.00029184,-0.00010166,0.00000785,-0.00009492,-0.00021699,0.00008954 ,-0.00031925,0.00012349,-0.00030232,-0.00042797,-0.00029043,0.00026125 ,-0.00003484,-0.00021334,-0.00019123,0.00028859,0.00020655,0.00003890, -0.00002812,-0.31519162,0.02137119,0.30954055,-0.14939604,-0.00060363, -0.04720132,-0.00196529,-0.00005111,-0.01038364,0.00132628,0.00017391, 0.00267392,0.00000850,0.00000438,-0.00001316,0.00007614,-0.00000682,-0 .00005657,0.00004025,0.00000086,0.00004179,0.00009004,-0.00001546,-0.0 0008726,0.00000536,0.00001265,0.00003712,-0.00005043,0.00003789,0.0000 4884,-0.00000058,0.00000212,0.00000572,-0.00001477,0.00000145,0.000006 14,-0.00000365,0.00000410,0.00001194,0.00007627,-0.00005958,-0.0000004 6,-0.00001688,0.00001551,0.00002125,-0.00000767,-0.00003708,-0.0000311 0,-0.00009113,0.00000180,0.00004361,-0.05223546,0.00224513,0.00220935, 0.49138134,-0.00008088,-0.08380567,0.00026782,-0.00161910,0.01071111,- 0.00135111,0.00008088,0.00894225,-0.00076543,-0.00130216,-0.00057492,- 0.00089882,-0.00009789,0.00043909,-0.00008183,0.00001295,0.00005215,0. 00000823,0.00020635,0.00028736,-0.00011672,0.00124225,-0.00039257,0.00 098817,0.00000062,-0.00008683,0.00007637,0.00009923,-0.00001111,0.0000 3317,-0.00000654,-0.00001219,0.00001145,-0.00011718,-0.00002139,-0.000 06104,-0.00014126,-0.00009171,0.00003846,0.00002515,0.00001287,0.00000 057,0.00004022,-0.00004959,-0.00006165,-0.00004636,0.00000833,-0.00000 023,0.00274568,0.01592834,-0.00039846,0.00000064,0.53618431,-0.0343769 9,-0.00014453,-0.10789990,-0.03525969,-0.00061997,-0.02427827,0.002642 03,-0.00030920,-0.00231859,-0.00079706,-0.00051724,-0.00056654,-0.0000 9693,0.00029834,0.00014905,-0.00008195,-0.00007934,-0.00010349,-0.0002 5644,-0.00011878,0.00012307,-0.00056755,0.00035961,-0.00048544,0.00009 523,-0.00006339,-0.00004838,-0.00010470,-0.00002550,-0.00004719,-0.000 00985,-0.00000282,-0.00004076,-0.00010756,0.00003687,-0.00005987,0.000 02300,-0.00011335,-0.00001132,0.00000461,0.00006966,-0.00001802,0.0000 6615,0.00006150,-0.00000856,0.00004041,0.00002871,0.00002962,0.0221369 8,-0.00095559,0.01631602,-0.05761924,0.00426588,0.55372880,-0.00192965 ,0.02764027,-0.01815098,-0.00306323,-0.00104535,-0.00090535,0.00034985 ,-0.00126829,-0.00052767,0.00003102,-0.00002435,0.00008828,0.00001440, -0.00001000,0.00003357,-0.00002538,-0.00002821,-0.00002610,-0.00010138 ,-0.00005858,0.00007258,-0.00023364,0.00018833,-0.00025595,0.00002728, -0.00001614,-0.00005291,-0.00003777,-0.00000245,-0.00001362,0.00000199 ,-0.00000067,-0.00001003,-0.00000375,0.00000796,-0.00000597,0.00000385 ,0.00001152,0.00000064,0.00000221,0.00000925,-0.00001661,0.00000945,0. 00002662,-0.00001571,0.00000065,-0.00002958,0.00001112,0.00081612,-0.0 0362647,0.00113204,-0.04704821,0.01625746,-0.00911803,0.04929910,-0.00 086756,0.00099550,-0.00075582,0.00005680,-0.00025711,-0.00072209,-0.00 013627,-0.00036050,-0.00010918,0.00004643,-0.00000781,0.00003689,0.000 00902,-0.00000336,0.00000702,0.00000490,-0.00000076,0.00000010,-0.0000 1037,-0.00001810,0.00000618,-0.00002871,0.00003592,-0.00000014,-0.0000 0841,-0.00001874,-0.00000478,-0.00000081,0.00000156,-0.00000250,0.0000 0363,0.00000023,0.00000419,0.00000281,-0.00000203,0.00000236,0.0000138 8,-0.00000505,-0.00002008,0.00000993,0.00000104,0.00001355,0.00000265, 0.00000416,-0.00002254,-0.00003749,0.00001224,0.00001176,0.00063187,0. 00100087,-0.00066001,0.01514001,-0.21819467,0.12802476,-0.01555606,0.2 3593795,-0.00181310,0.01239757,-0.01202506,-0.00280854,-0.00073698,-0. 00091773,0.00014054,-0.00117534,-0.00015614,0.00003857,0.00001033,0.00 005767,-0.00000699,-0.00001666,0.00002434,-0.00001456,-0.00000742,-0.0 0001933,-0.00004923,-0.00011615,0.00003211,-0.00031958,0.00022321,-0.0 0025837,-0.00000200,-0.00002930,-0.00003077,-0.00003708,-0.00000145,-0 .00002002,0.00000054,-0.00000233,-0.00000430,-0.00000278,0.00000503,-0 .00000513,0.00003344,0.00001298,-0.00003522,-0.00001520,0.00000643,0.0 0000040,-0.00000311,-0.00000354,0.00002533,0.00000884,0.00000632,-0.00 000874,0.00185321,-0.00153197,0.00113499,-0.00898535,0.12937090,-0.134 28883,0.01278053,-0.13963969,0.14552324,-0.00214630,-0.02750222,-0.017 87372,-0.00349248,0.00091685,-0.00119014,0.00046182,0.00119098,-0.0007 0974,-0.00031845,-0.00022946,-0.00023525,-0.00005244,0.00014321,0.0000 4207,-0.00001665,0.00000191,-0.00002481,0.00000884,0.00001347,0.000001 63,0.00003729,0.00002391,0.00007146,0.00001238,-0.00000460,0.00001348, -0.00000706,-0.00000697,-0.00000705,-0.00000126,-0.00000055,-0.0000075 2,-0.00004270,0.00000374,-0.00002203,0.00000999,-0.00005603,-0.0000739 3,0.00000241,0.00002150,0.00001645,0.00001174,0.00000425,0.00000462,-0 .00003157,0.00003138,-0.00000144,0.00126325,0.00336631,0.00099583,-0.0 4828407,-0.01890727,-0.01073486,-0.00036632,0.00175774,0.00161823,0.05 024568,0.00140795,0.00127024,0.00093903,-0.00005697,-0.00016902,0.0007 0365,0.00018567,-0.00028249,0.00019958,0.00006406,0.00001932,0.0000064 4,0.00000387,-0.00000062,-0.00000203,-0.00000363,-0.00000844,0.0000004 6,-0.00001727,0.00000009,-0.00000259,-0.00004459,-0.00002138,-0.000018 52,0.00001166,0.00001196,-0.00000064,-0.00000423,-0.00000345,-0.000003 29,-0.00000417,0.00000100,-0.00000373,0.00000168,-0.00000122,-0.000001 61,-0.00003033,0.00002121,0.00001179,-0.00000868,-0.00000084,-0.000014 53,-0.00000016,-0.00000368,0.00001245,0.00002364,-0.00001455,-0.000014 53,-0.00064423,0.00097201,0.00081954,-0.01865211,-0.21929413,-0.128229 17,-0.00216981,-0.02115614,-0.01578857,0.01892608,0.23704057,-0.001913 13,-0.01249325,-0.01210683,-0.00310882,0.00055666,-0.00102694,0.000215 89,0.00105065,-0.00028982,-0.00035181,-0.00026951,-0.00017225,0.000011 74,0.00015988,-0.00000278,-0.00001896,-0.00001594,-0.00001800,-0.00001 159,0.00002934,-0.00000173,0.00003442,0.00001665,0.00005570,0.00001919 ,-0.00001191,-0.00000434,-0.00000584,-0.00000405,-0.00000760,0.0000001 5,0.00000182,-0.00000165,-0.00004141,0.00000059,-0.00002678,0.00001459 ,-0.00004600,-0.00006951,0.00001493,0.00002617,0.00003218,0.00001620,0 .00000183,-0.00005385,-0.00008705,0.00005099,0.00003458,0.00204985,0.0 0154307,0.00119459,-0.01123182,-0.12927613,-0.13395875,0.00190880,0.01 589596,0.01235781,0.01526651,0.13954298,0.14519208,-0.01396795,0.00039 517,0.02834288,0.00210605,-0.00009304,-0.00098757,0.00033131,0.0000395 7,-0.00028268,0.00006540,-0.00002755,0.00009052,0.00000277,-0.00000409 ,0.00001781,0.00001586,0.00000977,0.00001145,0.00002977,0.00002785,0.0 0001996,0.00011075,0.00000101,0.00003773,-0.00002598,0.00002564,0.0000 2237,0.00000328,0.00000280,0.00001269,-0.00000046,0.00000162,0.0000007 0,0.00000296,-0.00000071,0.00000479,-0.00003045,-0.00000774,0.00005442 ,0.00002454,0.00000144,-0.00001266,0.00002061,0.00002557,-0.00007232,- 0.00005237,-0.00005084,0.00001820,-0.00893038,0.00025401,-0.00441005,- 0.19412051,0.00156396,0.12600164,0.00246804,-0.00096615,-0.00234813,0. 00293108,0.00096592,-0.00273397,0.20958688,0.00024217,-0.00406073,-0.0 0008370,-0.00003359,-0.00035698,-0.00007173,0.00000265,-0.00006053,0.0 0000610,0.00002614,0.00005920,0.00001190,-0.00000729,-0.00002422,0.000 01071,0.00000335,0.00000049,0.00000316,-0.00000622,-0.00002813,-0.0000 1447,-0.00002962,0.00002574,-0.00002301,-0.00001615,-0.00001236,0.0000 0941,-0.00000398,-0.00000114,-0.00000050,-0.00000105,-0.00000351,-0.00 000023,0.00000580,-0.00000077,0.00000364,0.00002684,0.00000697,-0.0000 2519,-0.00002032,-0.00000637,-0.00000153,-0.00001514,-0.00001387,0.000 05894,0.00002858,-0.00000849,-0.00002094,0.00024662,0.00273706,0.00004 988,0.00174376,-0.04693977,-0.00207189,-0.02040876,0.00186983,0.016220 19,0.02040047,0.00149926,-0.01607451,-0.00211957,0.04445012,-0.0082260 0,-0.00006408,0.01030278,-0.00020974,0.00004626,-0.00080297,0.00032173 ,-0.00001194,0.00073588,-0.00000322,0.00010562,0.00003317,0.00002577,0 .00000094,0.00000204,0.00001711,-0.00001085,0.00000800,0.00001556,-0.0 0000722,-0.00000566,-0.00001808,-0.00006738,0.00007251,0.00000007,0.00 000074,-0.00000379,0.00000984,0.00000389,0.00000037,0.00000180,-0.0000 0009,0.00000366,0.00000953,-0.00000462,0.00000554,0.00000789,0.0000019 8,-0.00000701,0.00000333,-0.00000591,0.00000623,-0.00001289,0.00000021 ,0.00000644,0.00000573,0.00000772,-0.00001292,-0.00521950,0.00027331,0 .00096699,0.13009952,-0.00208687,-0.16568667,0.01326069,-0.00198848,-0 .01191018,0.01305633,0.00176758,-0.01172157,-0.14160599,0.00205219,0.1 7824180,0.00163389,0.00018738,0.00150861,-0.35823342,0.00236024,0.1642 6205,-0.01863909,-0.00053894,0.00794122,-0.00052372,-0.00163340,-0.000 04772,0.00022325,-0.00011324,-0.00073589,-0.00008143,-0.00017136,0.000 19309,-0.00002260,-0.00018825,-0.00113948,-0.00048414,0.00159481,-0.00 014115,-0.00030998,-0.00013849,0.00046701,-0.00004253,-0.00000257,-0.0 0012937,-0.00007067,0.00002118,0.00012442,-0.00002249,0.00000509,-0.00 008557,0.00017309,0.00020251,0.00048563,0.00019132,0.00001119,0.000036 02,-0.00005432,0.00042163,-0.00017273,-0.00008599,0.00024879,0.0001221 7,0.00344864,-0.00032227,-0.00257898,0.00023051,0.00004325,-0.00187921 ,-0.00021464,-0.00006784,-0.00006824,-0.00022519,0.00004566,-0.0000478 7,-0.00057121,-0.00006470,-0.00153950,0.37368071,0.00185770,-0.0070681 5,-0.00188532,0.00222316,0.00152172,-0.00048996,-0.00155465,-0.0046897 5,-0.00042711,0.00155416,0.00053617,0.00152037,-0.00046721,-0.00023823 ,0.00066232,0.00021908,-0.00004821,0.00016686,0.00013251,-0.00087201,- 0.00100423,-0.00103866,0.00055793,-0.00144666,-0.00047045,-0.00028324, 0.00039128,-0.00014788,-0.00001263,-0.00002167,-0.00003836,-0.00004027 ,0.00003007,0.00012852,-0.00003838,0.00000853,0.00054908,0.00061750,-0 .00027599,-0.00048601,0.00000630,0.00005895,-0.00038951,-0.00086676,0. 00067285,0.00004060,0.00008795,-0.00031619,-0.00021700,0.00723054,-0.0 0075101,0.00004158,-0.00309126,0.00010545,0.00010333,0.00016496,0.0007 9645,-0.00009469,0.00012030,-0.00068529,-0.00004464,0.00086820,-0.0000 1301,-0.00190065,0.00553731,0.03643005,0.00036789,-0.00640726,0.155046 88,-0.00260165,-0.15436028,-0.01926837,0.00005063,0.01274337,-0.001033 12,-0.00046583,-0.00061200,0.00040620,-0.00009394,-0.00089936,-0.00036 804,0.00007154,-0.00010148,0.00037205,-0.00035979,-0.00076896,-0.00122 948,0.00057247,-0.00092578,-0.00011067,-0.00009048,0.00042100,-0.00013 459,-0.00004239,-0.00008810,-0.00006697,0.00002302,0.00008118,-0.00010 723,0.00006210,-0.00007194,-0.00064394,-0.00008979,0.00057566,0.000043 15,-0.00000424,-0.00010398,0.00031041,0.00030088,0.00005157,0.00029233 ,0.00012360,-0.00012239,-0.00119762,-0.00072449,-0.00920606,0.00041071 ,0.00003728,-0.00052596,-0.00018931,-0.00007744,0.00052391,-0.00020615 ,0.00007571,0.00059545,-0.00218180,-0.00003841,-0.00023463,-0.16657449 ,0.00290331,0.15943604\\0.00001764,-0.00000774,-0.00005878,0.00003362, -0.00001303,0.00004466,-0.00002543,-0.00000146,-0.00000335,0.00000198, 0.00000201,0.00000234,0.00000654,-0.00000174,-0.00001513,-0.00001083,0 .00000531,0.00001900,0.00001073,-0.00000195,-0.00001450,0.00000584,0.0 0000119,0.00001436,0.00000086,0.00000018,0.00000166,0.00000135,0.00000 016,0.00000003,0.00000008,0.00000089,-0.00000004,-0.00000204,-0.000000 42,-0.00000167,-0.00000091,0.00000330,0.00000268,-0.00000120,0.0000001 1,0.00000023,-0.00000448,-0.00000137,-0.00000093,0.00000063,-0.0000002 9,-0.00000019,-0.00002209,0.00000425,0.00002490,-0.00000876,0.00000909 ,-0.00000941,-0.00000544,-0.00000042,-0.00000090,-0.00000305,-0.000001 46,-0.00000105,0.00000658,-0.00000177,-0.00000036,-0.00000162,0.000005 16,-0.00000356\\\@ The archive entry for this job was punched. THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 1 hours 24 minutes 52.2 seconds. Elapsed time: 0 days 0 hours 5 minutes 20.2 seconds. File lengths (MBytes): RWF= 242 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Fri May 22 12:34:29 2026.