Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/608903/Gau-4792.inp" -scrdir="/scratch/webmo-5066/608903/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 4793. Copyright (c) 1988-2017, 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 B.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, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 3-Mar-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------- C11H14O2 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 H 6 B7 5 A6 4 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 6 A8 7 D7 0 H 5 B10 6 A9 7 D8 0 O 3 B11 2 A10 1 D9 0 H 2 B12 1 A11 3 D10 0 H 2 B13 1 A12 3 D11 0 C 1 B14 2 A13 3 D12 0 C 15 B15 1 A14 2 D13 0 C 16 B16 15 A15 1 D14 0 C 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 C 15 B19 16 A18 17 D17 0 H 20 B20 15 A19 16 D18 0 H 19 B21 20 A20 15 D19 0 H 18 B22 17 A21 16 D20 0 H 17 B23 16 A22 15 D21 0 H 16 B24 17 A23 18 D22 0 H 1 B25 2 A24 3 D23 0 H 1 B26 2 A25 3 D24 0 Variables: B1 1.54 B2 1.54 B3 1.5 B4 1.5 B5 1.54 B6 1.09 B7 1.09 B8 1.09 B9 1.09 B10 1.09 B11 1.275 B12 1.09 B13 1.09 B14 1.54 B15 1.4245 B16 1.4245 B17 1.4245 B18 1.4245 B19 1.4245 B20 1.09 B21 1.09 B22 1.09 B23 1.09 B24 1.09 B25 1.09 B26 1.09 A1 109.47122 A2 120. A3 120. A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 120. A11 109.47122 A12 109.47122 A13 109.47122 A14 120. A15 120. A16 120. A17 120. A18 120. A19 120. A20 120. A21 120. A22 120. A23 120. A24 109.47122 A25 109.47122 D1 -109.96382 D2 0. D3 -180. D4 -180. D5 -60. D6 60. D7 60. D8 -60. D9 70.03618 D10 120. D11 -120. D12 -180. D13 127.59487 D14 -180. D15 0. D16 0. D17 0. D18 180. D19 -180. D20 180. D21 -180. D22 180. D23 60. D24 -60. 12 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,15) 1.54 estimate D2E/DX2 ! ! R3 R(1,26) 1.09 estimate D2E/DX2 ! ! R4 R(1,27) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,13) 1.09 estimate D2E/DX2 ! ! R7 R(2,14) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.5 estimate D2E/DX2 ! ! R9 R(3,12) 1.275 estimate D2E/DX2 ! ! R10 R(4,5) 1.5 estimate D2E/DX2 ! ! R11 R(5,6) 1.54 estimate D2E/DX2 ! ! R12 R(5,10) 1.09 estimate D2E/DX2 ! ! R13 R(5,11) 1.09 estimate D2E/DX2 ! ! R14 R(6,7) 1.09 estimate D2E/DX2 ! ! R15 R(6,8) 1.09 estimate D2E/DX2 ! ! R16 R(6,9) 1.09 estimate D2E/DX2 ! ! R17 R(15,16) 1.4245 estimate D2E/DX2 ! ! R18 R(15,20) 1.4245 estimate D2E/DX2 ! ! R19 R(16,17) 1.4245 estimate D2E/DX2 ! ! R20 R(16,25) 1.09 estimate D2E/DX2 ! ! R21 R(17,18) 1.4245 estimate D2E/DX2 ! ! R22 R(17,24) 1.09 estimate D2E/DX2 ! ! R23 R(18,19) 1.4245 estimate D2E/DX2 ! ! R24 R(18,23) 1.09 estimate D2E/DX2 ! ! R25 R(19,20) 1.4245 estimate D2E/DX2 ! ! R26 R(19,22) 1.09 estimate D2E/DX2 ! ! R27 R(20,21) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,15) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,26) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,27) 109.4712 estimate D2E/DX2 ! ! A4 A(15,1,26) 109.4712 estimate D2E/DX2 ! ! A5 A(15,1,27) 109.4712 estimate D2E/DX2 ! ! A6 A(26,1,27) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,13) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,14) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,13) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,14) 109.4712 estimate D2E/DX2 ! ! A12 A(13,2,14) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A14 A(2,3,12) 120.0 estimate D2E/DX2 ! ! A15 A(4,3,12) 120.0 estimate D2E/DX2 ! ! A16 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A17 A(4,5,6) 109.4712 estimate D2E/DX2 ! ! A18 A(4,5,10) 109.4712 estimate D2E/DX2 ! ! A19 A(4,5,11) 109.4712 estimate D2E/DX2 ! ! A20 A(6,5,10) 109.4712 estimate D2E/DX2 ! ! A21 A(6,5,11) 109.4712 estimate D2E/DX2 ! ! A22 A(10,5,11) 109.4712 estimate D2E/DX2 ! ! A23 A(5,6,7) 109.4712 estimate D2E/DX2 ! ! A24 A(5,6,8) 109.4712 estimate D2E/DX2 ! ! A25 A(5,6,9) 109.4712 estimate D2E/DX2 ! ! A26 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A27 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A28 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A29 A(1,15,16) 120.0 estimate D2E/DX2 ! ! A30 A(1,15,20) 120.0 estimate D2E/DX2 ! ! A31 A(16,15,20) 120.0 estimate D2E/DX2 ! ! A32 A(15,16,17) 120.0 estimate D2E/DX2 ! ! A33 A(15,16,25) 120.0 estimate D2E/DX2 ! ! A34 A(17,16,25) 120.0 estimate D2E/DX2 ! ! A35 A(16,17,18) 120.0 estimate D2E/DX2 ! ! A36 A(16,17,24) 120.0 estimate D2E/DX2 ! ! A37 A(18,17,24) 120.0 estimate D2E/DX2 ! ! A38 A(17,18,19) 120.0 estimate D2E/DX2 ! ! A39 A(17,18,23) 120.0 estimate D2E/DX2 ! ! A40 A(19,18,23) 120.0 estimate D2E/DX2 ! ! A41 A(18,19,20) 120.0 estimate D2E/DX2 ! ! A42 A(18,19,22) 120.0 estimate D2E/DX2 ! ! A43 A(20,19,22) 120.0 estimate D2E/DX2 ! ! A44 A(15,20,19) 120.0 estimate D2E/DX2 ! ! A45 A(15,20,21) 120.0 estimate D2E/DX2 ! ! A46 A(19,20,21) 120.0 estimate D2E/DX2 ! ! D1 D(15,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(15,1,2,13) -60.0 estimate D2E/DX2 ! ! D3 D(15,1,2,14) 60.0 estimate D2E/DX2 ! ! D4 D(26,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(26,1,2,13) 180.0 estimate D2E/DX2 ! ! D6 D(26,1,2,14) -60.0 estimate D2E/DX2 ! ! D7 D(27,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(27,1,2,13) 60.0 estimate D2E/DX2 ! ! D9 D(27,1,2,14) -180.0 estimate D2E/DX2 ! ! D10 D(2,1,15,16) 127.5949 estimate D2E/DX2 ! ! D11 D(2,1,15,20) -52.4051 estimate D2E/DX2 ! ! D12 D(26,1,15,16) -112.4051 estimate D2E/DX2 ! ! D13 D(26,1,15,20) 67.5949 estimate D2E/DX2 ! ! D14 D(27,1,15,16) 7.5949 estimate D2E/DX2 ! ! D15 D(27,1,15,20) -172.4051 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -109.9638 estimate D2E/DX2 ! ! D17 D(1,2,3,12) 70.0362 estimate D2E/DX2 ! ! D18 D(13,2,3,4) 130.0362 estimate D2E/DX2 ! ! D19 D(13,2,3,12) -49.9638 estimate D2E/DX2 ! ! D20 D(14,2,3,4) 10.0362 estimate D2E/DX2 ! ! D21 D(14,2,3,12) -169.9638 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D23 D(12,3,4,5) 180.0 estimate D2E/DX2 ! ! D24 D(3,4,5,6) -180.0 estimate D2E/DX2 ! ! D25 D(3,4,5,10) -60.0 estimate D2E/DX2 ! ! D26 D(3,4,5,11) 60.0 estimate D2E/DX2 ! ! D27 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D28 D(4,5,6,8) -60.0 estimate D2E/DX2 ! ! D29 D(4,5,6,9) 60.0 estimate D2E/DX2 ! ! D30 D(10,5,6,7) 60.0 estimate D2E/DX2 ! ! D31 D(10,5,6,8) 180.0 estimate D2E/DX2 ! ! D32 D(10,5,6,9) -60.0 estimate D2E/DX2 ! ! D33 D(11,5,6,7) -60.0 estimate D2E/DX2 ! ! D34 D(11,5,6,8) 60.0 estimate D2E/DX2 ! ! D35 D(11,5,6,9) 180.0 estimate D2E/DX2 ! ! D36 D(1,15,16,17) -180.0 estimate D2E/DX2 ! ! D37 D(1,15,16,25) 0.0 estimate D2E/DX2 ! ! D38 D(20,15,16,17) 0.0 estimate D2E/DX2 ! ! D39 D(20,15,16,25) 180.0 estimate D2E/DX2 ! ! D40 D(1,15,20,19) 180.0 estimate D2E/DX2 ! ! D41 D(1,15,20,21) 0.0 estimate D2E/DX2 ! ! D42 D(16,15,20,19) 0.0 estimate D2E/DX2 ! ! D43 D(16,15,20,21) 180.0 estimate D2E/DX2 ! ! D44 D(15,16,17,18) 0.0 estimate D2E/DX2 ! ! D45 D(15,16,17,24) -180.0 estimate D2E/DX2 ! ! D46 D(25,16,17,18) 180.0 estimate D2E/DX2 ! ! D47 D(25,16,17,24) 0.0 estimate D2E/DX2 ! ! D48 D(16,17,18,19) 0.0 estimate D2E/DX2 ! ! D49 D(16,17,18,23) 180.0 estimate D2E/DX2 ! ! D50 D(24,17,18,19) 180.0 estimate D2E/DX2 ! ! D51 D(24,17,18,23) 0.0 estimate D2E/DX2 ! ! D52 D(17,18,19,20) 0.0 estimate D2E/DX2 ! ! D53 D(17,18,19,22) 180.0 estimate D2E/DX2 ! ! D54 D(23,18,19,20) 180.0 estimate D2E/DX2 ! ! D55 D(23,18,19,22) 0.0 estimate D2E/DX2 ! ! D56 D(18,19,20,15) 0.0 estimate D2E/DX2 ! ! D57 D(18,19,20,21) 180.0 estimate D2E/DX2 ! ! D58 D(22,19,20,15) -180.0 estimate D2E/DX2 ! ! D59 D(22,19,20,21) 0.0 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= 142 maximum allowed number of steps= 162. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.451926 0.000000 2.053333 4 8 0 2.011191 -1.220977 2.721494 5 6 0 1.156242 -2.441954 2.889654 6 6 0 1.966531 -3.542138 3.600025 7 1 0 1.345268 -4.429381 3.722222 8 1 0 2.842754 -3.791730 3.001664 9 1 0 2.285087 -3.184004 4.578985 10 1 0 0.280019 -2.192361 3.488016 11 1 0 0.837686 -2.800088 1.910695 12 8 0 2.178632 1.037830 1.910397 13 1 0 -0.513831 0.889981 1.903333 14 1 0 -0.513831 -0.889981 1.903333 15 6 0 -1.451926 0.000000 -0.513333 16 6 0 -1.872568 0.977478 -1.460327 17 6 0 -3.215600 0.977478 -1.935160 18 6 0 -4.137989 0.000000 -1.463000 19 6 0 -3.717346 -0.977478 -0.516006 20 6 0 -2.374315 -0.977478 -0.041173 21 1 0 -2.052447 -1.725425 0.683448 22 1 0 -4.423141 -1.725425 -0.154718 23 1 0 -5.165651 0.000000 -1.826333 24 1 0 -3.537467 1.725426 -2.659781 25 1 0 -1.166774 1.725425 -1.821615 26 1 0 0.513831 -0.889981 -0.363333 27 1 0 0.513831 0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 O 3.597527 2.632793 1.500000 0.000000 5 C 3.956025 3.020199 2.598076 1.500000 0.000000 6 C 5.419794 4.545073 3.899207 2.482257 1.540000 7 H 5.940042 5.117739 4.734552 3.426188 2.163046 8 H 5.609675 4.959328 4.148609 2.716389 2.163046 9 H 6.027156 4.959328 4.148609 2.716389 2.163046 10 H 4.129299 2.946120 2.870214 2.127933 1.090000 11 H 3.491842 2.946120 2.870214 2.127933 1.090000 12 O 3.077848 2.441460 1.275000 2.405852 3.756744 13 H 2.163046 1.090000 2.163046 3.391351 3.855355 14 H 2.163046 1.090000 2.163046 2.674823 2.484067 15 C 1.540000 2.514809 3.875582 4.893676 4.934167 16 C 2.567982 3.669324 4.934930 6.115915 6.307816 17 C 3.878194 4.834489 6.216859 7.337368 7.354206 18 C 4.389000 5.112823 6.603919 7.537452 7.275824 19 C 3.878194 4.359047 5.854771 6.584591 6.123322 20 C 2.567982 3.015451 4.470183 5.188861 4.816562 21 H 2.767081 2.814838 4.139361 4.573976 3.959349 22 H 4.750285 5.041164 6.509147 7.065953 6.396181 23 H 5.479000 6.165724 7.670993 8.583739 8.256513 24 H 4.750285 5.755774 7.077047 8.272062 8.378198 25 H 2.767081 3.954606 4.984968 6.278581 6.705185 26 H 1.090000 2.163046 2.740870 3.444968 3.661044 27 H 1.090000 2.163046 2.740870 4.026709 4.700682 6 7 8 9 10 6 C 0.000000 7 H 1.090000 0.000000 8 H 1.090000 1.779963 0.000000 9 H 1.090000 1.779963 1.779963 0.000000 10 H 2.163046 2.488748 3.059760 2.488748 0.000000 11 H 2.163046 2.488748 2.488748 3.059760 1.779963 12 O 4.886301 5.819588 4.995656 4.995656 4.065434 13 H 5.354870 5.921167 5.864420 5.620534 3.555594 14 H 4.008103 4.392261 4.570901 4.500621 2.199457 15 C 6.415006 6.736738 6.721361 7.073532 4.880254 16 C 7.795689 8.151528 8.055369 8.430736 6.258403 17 C 8.827213 9.057683 9.155394 9.487337 7.188746 18 C 8.685973 8.750546 9.112695 9.375466 6.988404 19 C 7.471657 7.450388 7.957948 8.176607 5.786801 20 C 6.219224 6.317759 6.663083 6.922762 4.580022 21 H 5.287632 5.299999 5.797132 6.009730 3.677503 22 H 7.630626 7.457653 8.186916 8.338808 5.967181 23 H 9.636396 9.633169 10.090655 10.328575 7.918590 24 H 9.860345 10.121893 10.158651 10.507348 8.229074 25 H 8.182848 8.655988 8.353403 8.774139 6.755327 26 H 4.985226 5.469040 5.016696 5.729432 4.072315 27 H 6.120639 6.758599 6.218160 6.645390 4.938461 11 12 13 14 15 11 H 0.000000 12 O 4.065434 0.000000 13 H 3.929792 2.696529 0.000000 14 H 2.339906 3.311475 1.779963 0.000000 15 C 4.354162 4.486927 2.740870 2.740870 0.000000 16 C 5.742758 5.270451 3.628778 4.080169 1.424500 17 C 6.744607 6.624930 4.694810 5.051831 2.467306 18 C 6.631715 7.235786 5.025812 5.025812 2.849000 19 C 5.473491 6.686663 4.427541 4.015392 2.467306 20 C 4.177157 5.347843 3.275654 2.692612 1.424500 21 H 3.318720 5.200291 3.270445 2.133876 2.184034 22 H 5.753010 7.448738 5.134066 4.496248 3.454536 23 H 7.605651 8.305344 6.028425 6.028425 3.939000 24 H 7.778913 7.350722 5.537360 6.066692 3.454536 25 H 6.199053 5.058897 3.872924 4.598035 2.184034 26 H 2.987406 3.414362 3.059760 2.488748 2.163046 27 H 4.346573 2.821927 2.488748 3.059760 2.163046 16 17 18 19 20 16 C 0.000000 17 C 1.424500 0.000000 18 C 2.467306 1.424500 0.000000 19 C 2.849000 2.467306 1.424500 0.000000 20 C 2.467306 2.849000 2.467306 1.424500 0.000000 21 H 3.454536 3.939000 3.454536 2.184034 1.090000 22 H 3.939000 3.454536 2.184034 1.090000 2.184034 23 H 3.454536 2.184034 1.090000 2.184034 3.454536 24 H 2.184034 1.090000 2.184034 3.454536 3.939000 25 H 1.090000 2.184034 3.454536 3.939000 3.454536 26 H 3.222685 4.457207 4.862177 4.234835 2.907375 27 H 2.627918 4.048080 4.862177 4.627480 3.454356 21 22 23 24 25 21 H 0.000000 22 H 2.514500 0.000000 23 H 4.355242 2.514500 0.000000 24 H 5.029000 4.355242 2.514500 0.000000 25 H 4.355242 5.029000 4.355242 2.514500 0.000000 26 H 2.894737 5.011505 5.932027 5.341071 3.433856 27 H 3.810760 5.590846 5.932027 4.731243 2.376759 26 27 26 H 0.000000 27 H 1.779963 0.000000 Stoichiometry C11H14O2 Framework group C1[X(C11H14O2)] Deg. of freedom 75 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 0.280458 0.875443 0.591029 2 6 0 -0.668284 0.581662 -0.585908 3 6 0 -2.048089 1.203156 -0.300454 4 8 0 -3.223019 0.318145 -0.006693 5 6 0 -3.053983 -1.172217 0.009028 6 6 0 -4.403812 -1.838539 0.333956 7 1 0 -4.280979 -2.921535 0.345380 8 1 0 -4.749317 -1.501733 1.311345 9 1 0 -5.136537 -1.563965 -0.424873 10 1 0 -2.708478 -1.509023 -0.968361 11 1 0 -2.321258 -1.446791 0.767857 12 8 0 -2.191769 2.469964 -0.313816 13 1 0 -0.257969 1.011923 -1.499482 14 1 0 -0.773497 -0.496424 -0.707404 15 6 0 1.660263 0.253948 0.305574 16 6 0 2.834905 1.054496 0.397976 17 6 0 4.111224 0.479614 0.133930 18 6 0 4.212901 -0.895816 -0.222517 19 6 0 3.038258 -1.696364 -0.314919 20 6 0 1.761939 -1.121482 -0.050873 21 1 0 0.863125 -1.734045 -0.121578 22 1 0 3.116059 -2.748816 -0.587666 23 1 0 5.189516 -1.335705 -0.424560 24 1 0 5.010038 1.092177 0.204634 25 1 0 2.757105 2.106948 0.670723 26 1 0 -0.129857 0.445181 1.504603 27 1 0 0.385670 1.953529 0.712525 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5289236 0.3329384 0.2817840 Standard basis: 6-31G(d) (6D, 7F) There are 223 symmetry adapted cartesian basis functions of A symmetry. There are 223 symmetry adapted basis functions of A symmetry. 223 basis functions, 420 primitive gaussians, 223 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 726.4357914324 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 223 RedAO= T EigKep= 5.69D-04 NBF= 223 NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 223 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -578.027657921 A.U. after 15 cycles NFock= 15 Conv=0.35D-08 -V/T= 2.0112 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18201 -19.14311 -10.32881 -10.25551 -10.21291 Alpha occ. eigenvalues -- -10.20939 -10.20496 -10.20295 -10.20163 -10.20125 Alpha occ. eigenvalues -- -10.20018 -10.19974 -10.19296 -1.03617 -0.98237 Alpha occ. eigenvalues -- -0.84969 -0.80108 -0.76706 -0.74221 -0.73604 Alpha occ. eigenvalues -- -0.65992 -0.63620 -0.60754 -0.58184 -0.55595 Alpha occ. eigenvalues -- -0.51608 -0.49396 -0.48612 -0.47717 -0.46238 Alpha occ. eigenvalues -- -0.44716 -0.42800 -0.42210 -0.41795 -0.40857 Alpha occ. eigenvalues -- -0.40176 -0.38981 -0.38527 -0.37224 -0.36170 Alpha occ. eigenvalues -- -0.34821 -0.34496 -0.34394 -0.32958 -0.28497 Alpha occ. eigenvalues -- -0.26554 -0.25083 -0.24356 Alpha virt. eigenvalues -- -0.02077 -0.01238 -0.00863 0.06578 0.08058 Alpha virt. eigenvalues -- 0.09518 0.10598 0.11450 0.12848 0.13863 Alpha virt. eigenvalues -- 0.14351 0.15386 0.15733 0.16233 0.16476 Alpha virt. eigenvalues -- 0.17240 0.17700 0.18369 0.19009 0.21506 Alpha virt. eigenvalues -- 0.22079 0.23832 0.24364 0.28383 0.29513 Alpha virt. eigenvalues -- 0.30804 0.31783 0.33502 0.34161 0.45991 Alpha virt. eigenvalues -- 0.48096 0.50135 0.51691 0.51851 0.53273 Alpha virt. eigenvalues -- 0.53669 0.53801 0.54659 0.56270 0.56815 Alpha virt. eigenvalues -- 0.57446 0.57798 0.58497 0.59339 0.60086 Alpha virt. eigenvalues -- 0.60514 0.60781 0.61851 0.62666 0.65278 Alpha virt. eigenvalues -- 0.65702 0.67817 0.69795 0.70421 0.72588 Alpha virt. eigenvalues -- 0.75612 0.76216 0.79271 0.81356 0.82619 Alpha virt. eigenvalues -- 0.83250 0.84138 0.85614 0.85784 0.87164 Alpha virt. eigenvalues -- 0.88326 0.89071 0.90199 0.90826 0.92496 Alpha virt. eigenvalues -- 0.92842 0.93821 0.95737 0.96486 0.98624 Alpha virt. eigenvalues -- 0.99348 1.00473 1.03714 1.06827 1.07807 Alpha virt. eigenvalues -- 1.09008 1.10242 1.11599 1.14244 1.15759 Alpha virt. eigenvalues -- 1.16069 1.18722 1.22565 1.27392 1.28554 Alpha virt. eigenvalues -- 1.34500 1.38404 1.39992 1.41820 1.42744 Alpha virt. eigenvalues -- 1.43602 1.44100 1.46238 1.47072 1.48645 Alpha virt. eigenvalues -- 1.50549 1.53772 1.55520 1.58943 1.68606 Alpha virt. eigenvalues -- 1.71108 1.73760 1.75177 1.76679 1.78197 Alpha virt. eigenvalues -- 1.78821 1.80664 1.84760 1.85782 1.88255 Alpha virt. eigenvalues -- 1.89538 1.91037 1.91869 1.92847 1.93809 Alpha virt. eigenvalues -- 1.95636 1.96802 1.99467 2.00943 2.01816 Alpha virt. eigenvalues -- 2.02694 2.07074 2.09749 2.11317 2.12148 Alpha virt. eigenvalues -- 2.12478 2.14660 2.17226 2.23158 2.26618 Alpha virt. eigenvalues -- 2.27107 2.28136 2.28244 2.30331 2.35101 Alpha virt. eigenvalues -- 2.36653 2.37872 2.42318 2.46544 2.51345 Alpha virt. eigenvalues -- 2.54574 2.55749 2.56864 2.59371 2.60857 Alpha virt. eigenvalues -- 2.63488 2.67068 2.68156 2.69705 2.71892 Alpha virt. eigenvalues -- 2.74968 2.82241 2.89626 2.93932 3.00781 Alpha virt. eigenvalues -- 3.02725 3.32422 3.86616 4.05218 4.06428 Alpha virt. eigenvalues -- 4.10317 4.11486 4.16546 4.17880 4.30306 Alpha virt. eigenvalues -- 4.33357 4.39540 4.40153 4.55641 4.67052 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.147148 0.343263 -0.027425 -0.000176 -0.000542 -0.000004 2 C 0.343263 5.293879 0.279610 -0.062277 -0.002637 0.000225 3 C -0.027425 0.279610 4.479525 0.213227 -0.002802 0.001565 4 O -0.000176 -0.062277 0.213227 8.298806 0.184606 -0.035216 5 C -0.000542 -0.002637 -0.002802 0.184606 4.840318 0.376827 6 C -0.000004 0.000225 0.001565 -0.035216 0.376827 5.078025 7 H -0.000001 0.000025 -0.000055 0.002363 -0.027412 0.362758 8 H 0.000000 -0.000008 0.000006 0.001615 -0.030136 0.375360 9 H 0.000000 -0.000001 -0.000002 0.001659 -0.030820 0.376392 10 H -0.000120 -0.000303 -0.004710 -0.031694 0.364447 -0.039364 11 H 0.000784 -0.000173 -0.005281 -0.031608 0.364359 -0.039785 12 O -0.003136 -0.074171 0.508141 -0.047657 0.001676 -0.000040 13 H -0.029301 0.361502 -0.018836 0.001649 0.000062 -0.000004 14 H -0.036880 0.336683 -0.029902 0.000112 0.003734 0.000100 15 C 0.336025 -0.043928 0.003929 -0.000051 0.000024 -0.000000 16 C -0.041924 -0.000282 -0.000072 -0.000000 -0.000000 -0.000000 17 C 0.005917 -0.000180 0.000001 -0.000000 0.000000 0.000000 18 C 0.000360 -0.000005 -0.000000 -0.000000 0.000000 -0.000000 19 C 0.005109 0.000352 0.000000 -0.000000 -0.000000 0.000000 20 C -0.061986 -0.004000 0.000309 -0.000000 -0.000100 0.000001 21 H -0.007477 -0.000866 -0.000146 -0.000006 -0.000008 -0.000005 22 H -0.000154 0.000003 -0.000000 0.000000 -0.000000 0.000000 23 H 0.000005 0.000000 -0.000000 -0.000000 0.000000 -0.000000 24 H -0.000154 0.000002 -0.000000 0.000000 -0.000000 0.000000 25 H -0.008948 0.000139 -0.000007 -0.000000 0.000000 -0.000000 26 H 0.366250 -0.045192 -0.001326 0.000876 0.000017 -0.000012 27 H 0.364537 -0.036845 -0.003239 0.000148 -0.000003 0.000001 7 8 9 10 11 12 1 C -0.000001 0.000000 0.000000 -0.000120 0.000784 -0.003136 2 C 0.000025 -0.000008 -0.000001 -0.000303 -0.000173 -0.074171 3 C -0.000055 0.000006 -0.000002 -0.004710 -0.005281 0.508141 4 O 0.002363 0.001615 0.001659 -0.031694 -0.031608 -0.047657 5 C -0.027412 -0.030136 -0.030820 0.364447 0.364359 0.001676 6 C 0.362758 0.375360 0.376392 -0.039364 -0.039785 -0.000040 7 H 0.562283 -0.026791 -0.026692 -0.000179 -0.000244 0.000000 8 H -0.026791 0.537685 -0.027894 0.005376 -0.006336 -0.000002 9 H -0.026692 -0.027894 0.536477 -0.006411 0.005430 -0.000002 10 H -0.000179 0.005376 -0.006411 0.609116 -0.051963 -0.000027 11 H -0.000244 -0.006336 0.005430 -0.051963 0.615146 -0.000008 12 O 0.000000 -0.000002 -0.000002 -0.000027 -0.000008 8.063824 13 H -0.000000 0.000000 0.000000 0.000166 -0.000037 -0.000861 14 H -0.000004 0.000013 0.000005 0.003519 0.000109 0.003517 15 C 0.000000 0.000000 0.000000 0.000011 0.000053 0.000120 16 C 0.000000 0.000000 -0.000000 0.000000 0.000001 -0.000005 17 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 20 C 0.000000 -0.000000 -0.000000 -0.000019 -0.000064 -0.000001 21 H 0.000000 -0.000000 0.000000 -0.000008 0.000631 -0.000001 22 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 23 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 24 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 25 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000001 26 H -0.000000 0.000001 0.000000 0.000032 0.000715 -0.000075 27 H -0.000000 -0.000000 0.000000 -0.000004 -0.000011 0.007412 13 14 15 16 17 18 1 C -0.029301 -0.036880 0.336025 -0.041924 0.005917 0.000360 2 C 0.361502 0.336683 -0.043928 -0.000282 -0.000180 -0.000005 3 C -0.018836 -0.029902 0.003929 -0.000072 0.000001 -0.000000 4 O 0.001649 0.000112 -0.000051 -0.000000 -0.000000 -0.000000 5 C 0.000062 0.003734 0.000024 -0.000000 0.000000 0.000000 6 C -0.000004 0.000100 -0.000000 -0.000000 0.000000 -0.000000 7 H -0.000000 -0.000004 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000013 0.000000 0.000000 -0.000000 0.000000 9 H 0.000000 0.000005 0.000000 -0.000000 -0.000000 0.000000 10 H 0.000166 0.003519 0.000011 0.000000 0.000000 0.000000 11 H -0.000037 0.000109 0.000053 0.000001 -0.000000 0.000000 12 O -0.000861 0.003517 0.000120 -0.000005 -0.000000 0.000000 13 H 0.522640 -0.031028 -0.000587 0.001031 -0.000042 -0.000008 14 H -0.031028 0.592564 -0.007119 0.000084 0.000005 -0.000002 15 C -0.000587 -0.007119 4.698290 0.549843 -0.022931 -0.031032 16 C 0.001031 0.000084 0.549843 4.955553 0.513279 -0.036358 17 C -0.000042 0.000005 -0.022931 0.513279 4.884840 0.541094 18 C -0.000008 -0.000002 -0.031032 -0.036358 0.541094 4.869370 19 C -0.000114 0.000024 -0.019079 -0.038231 -0.026573 0.539430 20 C -0.000003 0.003640 0.526993 -0.040713 -0.039590 -0.036011 21 H 0.000237 0.004560 -0.047504 0.004904 0.000318 0.004105 22 H 0.000000 0.000009 0.003284 0.000667 0.004060 -0.040589 23 H -0.000000 -0.000000 0.000523 0.004187 -0.041409 0.358865 24 H 0.000001 0.000000 0.003478 -0.037869 0.356066 -0.041153 25 H 0.000009 0.000003 -0.039555 0.354241 -0.043159 0.004087 26 H 0.005345 -0.004643 -0.028880 0.000488 -0.000188 0.000025 27 H -0.004115 0.005569 -0.032058 -0.004102 0.000157 -0.000001 19 20 21 22 23 24 1 C 0.005109 -0.061986 -0.007477 -0.000154 0.000005 -0.000154 2 C 0.000352 -0.004000 -0.000866 0.000003 0.000000 0.000002 3 C 0.000000 0.000309 -0.000146 -0.000000 -0.000000 -0.000000 4 O -0.000000 -0.000000 -0.000006 0.000000 -0.000000 0.000000 5 C -0.000000 -0.000100 -0.000008 -0.000000 0.000000 -0.000000 6 C 0.000000 0.000001 -0.000005 0.000000 -0.000000 0.000000 7 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 8 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 9 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 10 H -0.000000 -0.000019 -0.000008 -0.000000 0.000000 -0.000000 11 H -0.000000 -0.000064 0.000631 -0.000000 -0.000000 0.000000 12 O 0.000000 -0.000001 -0.000001 0.000000 0.000000 0.000000 13 H -0.000114 -0.000003 0.000237 0.000000 -0.000000 0.000001 14 H 0.000024 0.003640 0.004560 0.000009 -0.000000 0.000000 15 C -0.019079 0.526993 -0.047504 0.003284 0.000523 0.003478 16 C -0.038231 -0.040713 0.004904 0.000667 0.004187 -0.037869 17 C -0.026573 -0.039590 0.000318 0.004060 -0.041409 0.356066 18 C 0.539430 -0.036011 0.004105 -0.040589 0.358865 -0.041153 19 C 4.875847 0.519022 -0.040421 0.356321 -0.041383 0.004043 20 C 0.519022 4.984088 0.353059 -0.039297 0.004279 0.000665 21 H -0.040421 0.353059 0.606776 -0.004496 -0.000154 0.000014 22 H 0.356321 -0.039297 -0.004496 0.591481 -0.004672 -0.000154 23 H -0.041383 0.004279 -0.000154 -0.004672 0.590776 -0.004716 24 H 0.004043 0.000665 0.000014 -0.000154 -0.004716 0.588192 25 H 0.000265 0.005281 -0.000146 0.000013 -0.000148 -0.004372 26 H -0.000081 -0.003166 0.001354 0.000000 -0.000000 0.000003 27 H -0.000117 0.004067 0.000001 0.000002 -0.000000 -0.000007 25 26 27 1 C -0.008948 0.366250 0.364537 2 C 0.000139 -0.045192 -0.036845 3 C -0.000007 -0.001326 -0.003239 4 O -0.000000 0.000876 0.000148 5 C 0.000000 0.000017 -0.000003 6 C -0.000000 -0.000012 0.000001 7 H 0.000000 -0.000000 -0.000000 8 H -0.000000 0.000001 -0.000000 9 H 0.000000 0.000000 0.000000 10 H -0.000000 0.000032 -0.000004 11 H 0.000000 0.000715 -0.000011 12 O -0.000001 -0.000075 0.007412 13 H 0.000009 0.005345 -0.004115 14 H 0.000003 -0.004643 0.005569 15 C -0.039555 -0.028880 -0.032058 16 C 0.354241 0.000488 -0.004102 17 C -0.043159 -0.000188 0.000157 18 C 0.004087 0.000025 -0.000001 19 C 0.000265 -0.000081 -0.000117 20 C 0.005281 -0.003166 0.004067 21 H -0.000146 0.001354 0.000001 22 H 0.000013 0.000000 0.000002 23 H -0.000148 -0.000000 -0.000000 24 H -0.004372 0.000003 -0.000007 25 H 0.589775 0.000128 0.006540 26 H 0.000128 0.573855 -0.029181 27 H 0.006540 -0.029181 0.543032 Mulliken charges: 1 1 C -0.351173 2 C -0.344818 3 C 0.607488 4 O -0.496375 5 C -0.041610 6 C -0.456822 7 H 0.153948 8 H 0.171112 9 H 0.171858 10 H 0.152135 11 H 0.148284 12 O -0.458703 13 H 0.192294 14 H 0.155327 15 C 0.150150 16 C -0.184723 17 C -0.131664 18 C -0.132178 19 C -0.134413 20 C -0.176455 21 H 0.125279 22 H 0.133522 23 H 0.133848 24 H 0.135962 25 H 0.135856 26 H 0.163655 27 H 0.178216 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009303 2 C 0.002803 3 C 0.607488 4 O -0.496375 5 C 0.258810 6 C 0.040096 12 O -0.458703 15 C 0.150150 16 C -0.048867 17 C 0.004298 18 C 0.001670 19 C -0.000891 20 C -0.051176 Electronic spatial extent (au): = 3784.9359 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8074 Y= -4.0089 Z= -0.0271 Tot= 4.3976 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.4283 YY= -79.5205 ZZ= -78.2017 XY= 13.4653 XZ= -0.8748 YZ= 2.1684 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9552 YY= -1.1370 ZZ= 0.1818 XY= 13.4653 XZ= -0.8748 YZ= 2.1684 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.1650 YYY= -21.1217 ZZZ= -1.8197 XYY= 15.3740 XXY= -34.8886 XXZ= -3.1550 XZZ= -21.2186 YZZ= 4.8857 YYZ= 1.3152 XYZ= 4.3782 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3789.7046 YYYY= -896.8937 ZZZZ= -163.0787 XXXY= 98.5583 XXXZ= -18.6975 YYYX= 46.2803 YYYZ= 16.0940 ZZZX= 0.0925 ZZZY= -6.7194 XXYY= -799.0666 XXZZ= -718.8132 YYZZ= -174.0084 XXYZ= 22.4715 YYXZ= -9.4582 ZZXY= -0.8336 N-N= 7.264357914324D+02 E-N=-2.795789931253D+03 KE= 5.716139006142D+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 -0.023394277 0.002245959 -0.000511940 2 6 0.021837321 -0.013756584 0.005174310 3 6 0.055320714 0.039097092 0.012771854 4 8 -0.031360787 0.031862481 -0.024677568 5 6 0.015547375 0.014043515 0.000319934 6 6 -0.001177581 0.019161628 -0.007927302 7 1 -0.002017029 -0.002279927 0.000178731 8 1 0.002831226 -0.002116252 0.000508869 9 1 0.002077984 -0.001270936 0.002544038 10 1 -0.003002152 0.002616562 0.000788460 11 1 -0.001687530 0.000985693 -0.003966060 12 8 -0.049305105 -0.091693449 0.015894410 13 1 0.001878911 0.001693024 0.003213959 14 1 -0.003489870 0.002755925 0.001170307 15 6 -0.003506314 0.000780922 -0.005207418 16 6 -0.019898699 -0.016365647 0.006649488 17 6 0.006221096 -0.016122166 0.015131922 18 6 0.020644618 0.000566121 0.006844495 19 6 0.015563621 0.015216601 -0.007015640 20 6 -0.013453286 0.015852011 -0.018837952 21 1 -0.001848410 0.001054114 -0.002663916 22 1 0.001659902 0.001710287 -0.000873077 23 1 0.002533281 0.000001143 0.000980371 24 1 0.000805424 -0.001735675 0.001780526 25 1 -0.001210087 -0.001919592 0.001257230 26 1 0.004589327 -0.002016538 -0.002671989 27 1 0.003840326 -0.000366312 -0.000856043 ------------------------------------------------------------------- Cartesian Forces: Max 0.091693449 RMS 0.017149093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.104521186 RMS 0.013140577 Search for a local minimum. Step number 1 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00270 Eigenvalues --- 0.00369 0.00369 0.01154 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.04356 0.04356 0.05007 0.05410 Eigenvalues --- 0.05410 0.05720 0.05720 0.05774 0.08669 Eigenvalues --- 0.08669 0.10955 0.12376 0.12376 0.13589 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.22065 0.23483 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.28519 0.28519 Eigenvalues --- 0.28519 0.28519 0.32377 0.32377 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.38396 0.38584 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.74643 RFO step: Lambda=-4.63625791D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.927 Iteration 1 RMS(Cart)= 0.09861495 RMS(Int)= 0.00158165 Iteration 2 RMS(Cart)= 0.00395445 RMS(Int)= 0.00016534 Iteration 3 RMS(Cart)= 0.00000472 RMS(Int)= 0.00016532 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00600 0.00000 0.01676 0.01676 2.92694 R2 2.91018 -0.00643 0.00000 -0.01798 -0.01798 2.89220 R3 2.05980 0.00470 0.00000 0.01104 0.01104 2.07084 R4 2.05980 0.00180 0.00000 0.00422 0.00422 2.06402 R5 2.91018 -0.01323 0.00000 -0.03698 -0.03698 2.87319 R6 2.05980 0.00157 0.00000 0.00368 0.00368 2.06349 R7 2.05980 -0.00021 0.00000 -0.00050 -0.00050 2.05930 R8 2.83459 -0.07265 0.00000 -0.18190 -0.18190 2.65269 R9 2.40940 -0.10452 0.00000 -0.12219 -0.12219 2.28722 R10 2.83459 -0.03336 0.00000 -0.08353 -0.08353 2.75106 R11 2.91018 -0.01090 0.00000 -0.03048 -0.03048 2.87970 R12 2.05980 0.00345 0.00000 0.00809 0.00809 2.06790 R13 2.05980 0.00373 0.00000 0.00877 0.00877 2.06857 R14 2.05980 0.00303 0.00000 0.00711 0.00711 2.06691 R15 2.05980 0.00248 0.00000 0.00583 0.00583 2.06563 R16 2.05980 0.00247 0.00000 0.00581 0.00581 2.06562 R17 2.69191 -0.02273 0.00000 -0.04521 -0.04520 2.64671 R18 2.69191 -0.02012 0.00000 -0.03996 -0.03996 2.65196 R19 2.69191 -0.02473 0.00000 -0.04942 -0.04941 2.64250 R20 2.05980 -0.00252 0.00000 -0.00591 -0.00591 2.05389 R21 2.69191 -0.02688 0.00000 -0.05388 -0.05388 2.63804 R22 2.05980 -0.00261 0.00000 -0.00614 -0.00614 2.05366 R23 2.69191 -0.02607 0.00000 -0.05221 -0.05221 2.63970 R24 2.05980 -0.00272 0.00000 -0.00638 -0.00638 2.05342 R25 2.69191 -0.02560 0.00000 -0.05106 -0.05106 2.64085 R26 2.05980 -0.00254 0.00000 -0.00596 -0.00596 2.05384 R27 2.05980 -0.00304 0.00000 -0.00714 -0.00714 2.05266 A1 1.91063 0.01398 0.00000 0.05451 0.05427 1.96491 A2 1.91063 -0.00209 0.00000 0.00008 -0.00051 1.91013 A3 1.91063 -0.00544 0.00000 -0.02444 -0.02448 1.88615 A4 1.91063 -0.00337 0.00000 -0.00267 -0.00325 1.90739 A5 1.91063 -0.00308 0.00000 -0.00837 -0.00808 1.90256 A6 1.91063 -0.00001 0.00000 -0.01911 -0.01936 1.89127 A7 1.91063 0.00060 0.00000 0.00394 0.00371 1.91434 A8 1.91063 0.00163 0.00000 0.00327 0.00317 1.91380 A9 1.91063 0.00051 0.00000 0.01229 0.01199 1.92262 A10 1.91063 -0.00439 0.00000 -0.03298 -0.03292 1.87771 A11 1.91063 0.00287 0.00000 0.02407 0.02389 1.93452 A12 1.91063 -0.00122 0.00000 -0.01059 -0.01044 1.90020 A13 2.09440 0.00185 0.00000 0.00577 0.00561 2.10001 A14 2.09440 0.01448 0.00000 0.04528 0.04511 2.13950 A15 2.09440 -0.01633 0.00000 -0.05106 -0.05121 2.04319 A16 2.09440 -0.00757 0.00000 -0.02368 -0.02368 2.07072 A17 1.91063 -0.01346 0.00000 -0.04892 -0.04880 1.86184 A18 1.91063 0.00283 0.00000 0.00360 0.00381 1.91444 A19 1.91063 0.00279 0.00000 0.00340 0.00361 1.91425 A20 1.91063 0.00502 0.00000 0.02139 0.02112 1.93176 A21 1.91063 0.00510 0.00000 0.02181 0.02155 1.93218 A22 1.91063 -0.00228 0.00000 -0.00128 -0.00172 1.90891 A23 1.91063 -0.00179 0.00000 -0.00897 -0.00893 1.90170 A24 1.91063 0.00336 0.00000 0.01557 0.01550 1.92613 A25 1.91063 0.00324 0.00000 0.01499 0.01493 1.92556 A26 1.91063 -0.00102 0.00000 -0.00546 -0.00542 1.90521 A27 1.91063 -0.00100 0.00000 -0.00544 -0.00540 1.90523 A28 1.91063 -0.00279 0.00000 -0.01068 -0.01085 1.89978 A29 2.09440 -0.00118 0.00000 -0.00382 -0.00383 2.09056 A30 2.09440 0.00832 0.00000 0.02589 0.02588 2.12027 A31 2.09440 -0.00714 0.00000 -0.02207 -0.02207 2.07232 A32 2.09440 0.00368 0.00000 0.01262 0.01263 2.10702 A33 2.09440 -0.00248 0.00000 -0.00918 -0.00918 2.08521 A34 2.09440 -0.00120 0.00000 -0.00344 -0.00345 2.09095 A35 2.09440 0.00072 0.00000 0.00162 0.00162 2.09602 A36 2.09440 -0.00041 0.00000 -0.00106 -0.00106 2.09333 A37 2.09440 -0.00030 0.00000 -0.00056 -0.00056 2.09383 A38 2.09440 -0.00130 0.00000 -0.00562 -0.00562 2.08877 A39 2.09440 0.00070 0.00000 0.00303 0.00303 2.09743 A40 2.09440 0.00060 0.00000 0.00259 0.00259 2.09698 A41 2.09440 0.00091 0.00000 0.00251 0.00250 2.09690 A42 2.09440 -0.00045 0.00000 -0.00123 -0.00122 2.09317 A43 2.09440 -0.00046 0.00000 -0.00128 -0.00128 2.09312 A44 2.09440 0.00313 0.00000 0.01094 0.01093 2.10533 A45 2.09440 -0.00024 0.00000 0.00046 0.00046 2.09485 A46 2.09440 -0.00289 0.00000 -0.01140 -0.01140 2.08299 D1 3.14159 0.00357 0.00000 0.03764 0.03790 -3.10369 D2 -1.04720 -0.00043 0.00000 0.00165 0.00186 -1.04534 D3 1.04720 -0.00062 0.00000 -0.00179 -0.00161 1.04559 D4 1.04720 0.00041 0.00000 0.00747 0.00747 1.05467 D5 3.14159 -0.00360 0.00000 -0.02851 -0.02857 3.11302 D6 -1.04720 -0.00378 0.00000 -0.03195 -0.03204 -1.07924 D7 -1.04720 0.00503 0.00000 0.04580 0.04568 -1.00152 D8 1.04720 0.00102 0.00000 0.00981 0.00964 1.05683 D9 3.14159 0.00084 0.00000 0.00637 0.00617 -3.13542 D10 2.22695 -0.00218 0.00000 -0.02838 -0.02838 2.19857 D11 -0.91464 -0.00265 0.00000 -0.03593 -0.03601 -0.95065 D12 -1.96184 0.00177 0.00000 0.00347 0.00360 -1.95824 D13 1.17975 0.00130 0.00000 -0.00408 -0.00403 1.17572 D14 0.13256 -0.00219 0.00000 -0.02670 -0.02670 0.10585 D15 -3.00904 -0.00266 0.00000 -0.03425 -0.03433 -3.04337 D16 -1.91923 -0.00021 0.00000 0.00013 0.00031 -1.91892 D17 1.22236 -0.00201 0.00000 -0.03395 -0.03421 1.18815 D18 2.26956 0.00012 0.00000 0.01391 0.01402 2.28358 D19 -0.87203 -0.00169 0.00000 -0.02016 -0.02049 -0.89253 D20 0.17516 0.00255 0.00000 0.03234 0.03271 0.20788 D21 -2.96643 0.00074 0.00000 -0.00174 -0.00181 -2.96823 D22 -0.00000 -0.00106 0.00000 -0.01991 -0.01920 -0.01920 D23 -3.14159 0.00075 0.00000 0.01416 0.01346 -3.12814 D24 -3.14159 -0.00020 0.00000 -0.00393 -0.00393 3.13766 D25 -1.04720 -0.00056 0.00000 -0.00549 -0.00536 -1.05256 D26 1.04720 0.00010 0.00000 -0.00277 -0.00290 1.04430 D27 3.14159 -0.00001 0.00000 -0.00018 -0.00017 3.14142 D28 -1.04720 -0.00031 0.00000 -0.00283 -0.00288 -1.05008 D29 1.04720 0.00032 0.00000 0.00280 0.00286 1.05006 D30 1.04720 0.00169 0.00000 0.01227 0.01247 1.05966 D31 3.14159 0.00139 0.00000 0.00962 0.00976 -3.13183 D32 -1.04720 0.00202 0.00000 0.01525 0.01550 -1.03170 D33 -1.04720 -0.00172 0.00000 -0.01261 -0.01281 -1.06001 D34 1.04720 -0.00202 0.00000 -0.01527 -0.01552 1.03168 D35 3.14159 -0.00139 0.00000 -0.00964 -0.00978 3.13182 D36 -3.14159 -0.00019 0.00000 -0.00310 -0.00302 3.13858 D37 0.00000 -0.00032 0.00000 -0.00499 -0.00492 -0.00492 D38 0.00000 0.00028 0.00000 0.00445 0.00440 0.00440 D39 3.14159 0.00016 0.00000 0.00256 0.00250 -3.13909 D40 3.14159 0.00024 0.00000 0.00384 0.00387 -3.13772 D41 -0.00000 -0.00016 0.00000 -0.00186 -0.00185 -0.00185 D42 -0.00000 -0.00023 0.00000 -0.00371 -0.00368 -0.00368 D43 3.14159 -0.00063 0.00000 -0.00941 -0.00940 3.13219 D44 -0.00000 -0.00012 0.00000 -0.00186 -0.00186 -0.00186 D45 3.14159 -0.00014 0.00000 -0.00209 -0.00210 3.13949 D46 3.14159 0.00001 0.00000 0.00003 0.00004 -3.14155 D47 0.00000 -0.00001 0.00000 -0.00020 -0.00019 -0.00019 D48 0.00000 -0.00010 0.00000 -0.00146 -0.00147 -0.00147 D49 3.14159 0.00001 0.00000 0.00021 0.00020 -3.14139 D50 3.14159 -0.00008 0.00000 -0.00123 -0.00123 3.14036 D51 -0.00000 0.00003 0.00000 0.00044 0.00044 0.00044 D52 -0.00000 0.00015 0.00000 0.00219 0.00219 0.00219 D53 3.14159 0.00023 0.00000 0.00344 0.00345 -3.13814 D54 3.14159 0.00004 0.00000 0.00052 0.00051 -3.14108 D55 0.00000 0.00012 0.00000 0.00177 0.00177 0.00177 D56 0.00000 0.00002 0.00000 0.00039 0.00041 0.00041 D57 3.14159 0.00041 0.00000 0.00609 0.00610 -3.13549 D58 -3.14159 -0.00007 0.00000 -0.00086 -0.00085 3.14075 D59 -0.00000 0.00033 0.00000 0.00484 0.00484 0.00484 Item Value Threshold Converged? Maximum Force 0.104521 0.000450 NO RMS Force 0.013141 0.000300 NO Maximum Displacement 0.301809 0.001800 NO RMS Displacement 0.097443 0.001200 NO Predicted change in Energy=-2.547732D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060380 -0.093018 0.053513 2 6 0 -0.006725 -0.085115 1.601432 3 6 0 1.441703 -0.072432 2.063599 4 8 0 1.999371 -1.204504 2.678349 5 6 0 1.156581 -2.373722 2.883244 6 6 0 2.027381 -3.427986 3.555862 7 1 0 1.428202 -4.326671 3.728090 8 1 0 2.878693 -3.681055 2.918635 9 1 0 2.401179 -3.056976 4.513695 10 1 0 0.307794 -2.109153 3.521226 11 1 0 0.786838 -2.735231 1.918447 12 8 0 2.171596 0.878120 1.894382 13 1 0 -0.481995 0.821856 1.980742 14 1 0 -0.533225 -0.952040 1.999875 15 6 0 -1.492383 -0.052407 -0.485105 16 6 0 -1.862061 0.937587 -1.404275 17 6 0 -3.163958 0.990905 -1.911825 18 6 0 -4.112485 0.050472 -1.506033 19 6 0 -3.753876 -0.943806 -0.592765 20 6 0 -2.452512 -0.994899 -0.086019 21 1 0 -2.186126 -1.777019 0.619106 22 1 0 -4.488202 -1.679989 -0.276489 23 1 0 -5.124480 0.090563 -1.899745 24 1 0 -3.437531 1.765773 -2.622998 25 1 0 -1.127349 1.672186 -1.723416 26 1 0 0.443121 -0.990006 -0.324340 27 1 0 0.480939 0.783766 -0.308698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548869 0.000000 3 C 2.509407 1.520429 0.000000 4 O 3.516779 2.537165 1.403744 0.000000 5 C 3.832751 2.869503 2.459481 1.455797 0.000000 6 C 5.267561 4.374034 3.718818 2.390541 1.523870 7 H 5.800190 4.957065 4.568289 3.343070 2.145123 8 H 5.451704 4.794939 3.977208 2.638986 2.162416 9 H 5.893856 4.807414 3.978827 2.638484 2.161996 10 H 4.028075 2.807359 2.749301 2.095296 1.094283 11 H 3.343209 2.784485 2.745982 2.095426 1.094639 12 O 3.051824 2.399735 1.210342 2.231947 3.547193 13 H 2.174619 1.091949 2.123023 3.278714 3.702858 14 H 2.179409 1.089733 2.162894 2.634028 2.378437 15 C 1.530488 2.561618 3.886535 4.850476 4.873529 16 C 2.536405 3.677290 4.895012 6.013903 6.201596 17 C 3.830096 4.844472 6.176309 7.249102 7.278768 18 C 4.344229 5.150920 6.603512 7.512575 7.273618 19 C 3.844922 4.426396 5.899966 6.623292 6.183841 20 C 2.560303 3.107583 4.542765 5.244513 4.872702 21 H 2.770299 2.928701 4.260671 4.699642 4.081184 22 H 4.715187 5.114082 6.574498 7.144631 6.506055 23 H 5.430841 6.203267 7.671338 8.566528 8.270515 24 H 4.692970 5.748219 7.010714 8.153939 8.280096 25 H 2.722471 3.924094 4.897469 6.117782 6.542708 26 H 1.095844 2.174807 2.746154 3.388815 3.565430 27 H 1.092234 2.154383 2.698877 3.896319 4.540343 6 7 8 9 10 6 C 0.000000 7 H 1.093761 0.000000 8 H 1.093084 1.782123 0.000000 9 H 1.093077 1.782129 1.778120 0.000000 10 H 2.167371 2.493089 3.073029 2.503122 0.000000 11 H 2.167945 2.493760 2.504160 3.073260 1.786157 12 O 4.617776 5.568211 4.726008 4.732704 3.878683 13 H 5.180649 5.762760 5.696496 5.456544 3.404067 14 H 3.886914 4.268730 4.464618 4.400087 2.088237 15 C 6.333458 6.674591 6.622600 7.012507 4.849900 16 C 7.667395 8.054776 7.905324 8.315895 6.184776 17 C 8.739119 9.009616 9.037377 9.415062 7.154122 18 C 8.684492 8.789461 9.076262 9.397934 7.033930 19 C 7.536921 7.547681 7.988330 8.272008 5.897467 20 C 6.265193 6.380288 6.683197 6.997702 4.676865 21 H 5.394800 5.406466 5.879249 6.152192 3.840866 22 H 7.758558 7.618754 8.275519 8.503265 6.132569 23 H 9.658828 9.701656 10.074357 10.376645 7.983439 24 H 9.747754 10.056319 10.013606 10.405855 8.172760 25 H 7.989671 8.499179 8.139668 8.585862 6.623023 26 H 4.848669 5.340965 4.867303 5.613638 4.007391 27 H 5.921584 6.580998 6.008288 6.457096 4.802841 11 12 13 14 15 11 H 0.000000 12 O 3.869682 0.000000 13 H 3.777126 2.655592 0.000000 14 H 2.220127 3.267518 1.774739 0.000000 15 C 4.262564 4.466832 2.804572 2.811485 0.000000 16 C 5.616648 5.211053 3.657365 4.113968 1.400580 17 C 6.645589 6.555004 4.730073 5.098744 2.432733 18 C 6.594737 7.192878 5.092454 5.109552 2.813860 19 C 5.489396 6.679561 4.521693 4.134543 2.433214 20 C 4.188081 5.367734 3.384530 2.834864 1.403356 21 H 3.383042 5.259833 3.392973 2.306338 2.162140 22 H 5.810105 7.457179 5.234885 4.620994 3.415768 23 H 7.583362 8.261258 6.094723 6.113403 3.900484 24 H 7.663488 7.256512 5.551630 6.098562 3.414669 25 H 6.029312 4.960045 3.854910 4.593739 2.154272 26 H 2.862524 3.376426 3.074425 2.521243 2.156644 27 H 4.175774 2.778631 2.483995 3.061219 2.150420 16 17 18 19 20 16 C 0.000000 17 C 1.398351 0.000000 18 C 2.421102 1.395989 0.000000 19 C 2.788754 2.414752 1.396870 0.000000 20 C 2.412661 2.789828 2.421724 1.397480 0.000000 21 H 3.401203 3.875974 3.400999 2.149585 1.086221 22 H 3.875593 3.400238 2.155792 1.086845 2.156307 23 H 3.406805 2.157408 1.086624 2.157933 3.406941 24 H 2.157147 1.086752 2.155326 3.400549 3.876575 25 H 1.086870 2.155787 3.404151 3.875619 3.398598 26 H 3.193077 4.410797 4.820014 4.205825 2.905428 27 H 2.591061 3.987254 4.803215 4.582451 3.437786 21 22 23 24 25 21 H 0.000000 22 H 2.472055 0.000000 23 H 4.297255 2.484888 0.000000 24 H 4.962724 4.299220 2.484999 0.000000 25 H 4.301795 4.962460 4.302288 2.480917 0.000000 26 H 2.902141 4.979589 5.886231 5.285604 3.392795 27 H 3.812044 5.546484 5.867937 4.655613 2.318902 26 27 26 H 0.000000 27 H 1.774244 0.000000 Stoichiometry C11H14O2 Framework group C1[X(C11H14O2)] Deg. of freedom 75 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 0.254450 0.777685 0.551543 2 6 0 -0.731886 0.497531 -0.609339 3 6 0 -2.080514 1.127149 -0.298715 4 8 0 -3.188288 0.318350 -0.000089 5 6 0 -3.021807 -1.127776 -0.018843 6 6 0 -4.374184 -1.728382 0.345202 7 1 0 -4.291130 -2.818980 0.341990 8 1 0 -4.683142 -1.395029 1.339312 9 1 0 -5.132576 -1.424172 -0.380825 10 1 0 -2.711931 -1.450301 -1.017547 11 1 0 -2.259457 -1.420537 0.710093 12 8 0 -2.247244 2.325352 -0.260788 13 1 0 -0.357841 0.955075 -1.527543 14 1 0 -0.832190 -0.576202 -0.766041 15 6 0 1.652861 0.216746 0.282865 16 6 0 2.768456 1.059293 0.367642 17 6 0 4.055392 0.566821 0.129628 18 6 0 4.241281 -0.778220 -0.194556 19 6 0 3.136265 -1.628643 -0.278009 20 6 0 1.850842 -1.134387 -0.040630 21 1 0 1.001336 -1.808387 -0.103399 22 1 0 3.276583 -2.677249 -0.526942 23 1 0 5.240765 -1.162342 -0.379585 24 1 0 4.911864 1.232368 0.196962 25 1 0 2.629162 2.107327 0.619655 26 1 0 -0.138505 0.342185 1.477178 27 1 0 0.324387 1.859723 0.682979 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6792876 0.3331666 0.2861780 Standard basis: 6-31G(d) (6D, 7F) There are 223 symmetry adapted cartesian basis functions of A symmetry. There are 223 symmetry adapted basis functions of A symmetry. 223 basis functions, 420 primitive gaussians, 223 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 738.2762546468 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 223 RedAO= T EigKep= 4.71D-04 NBF= 223 NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 223 Initial guess from the checkpoint file: "/scratch/webmo-5066/608903/Gau-4793.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999980 0.001879 0.000022 -0.005971 Ang= 0.72 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -578.053372449 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0097 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 -0.012614958 0.001842197 0.000863930 2 6 0.005156456 -0.006516539 -0.001238068 3 6 0.020900783 -0.007120397 0.009650024 4 8 -0.022701582 0.011482028 -0.011225856 5 6 0.013567271 0.003604575 0.002821693 6 6 -0.004114527 0.003239219 -0.002660791 7 1 0.000953361 -0.001998335 0.001074573 8 1 0.000535130 -0.000587096 0.000225557 9 1 0.000440305 -0.000443124 0.000475758 10 1 -0.001054692 -0.000792919 0.000556422 11 1 -0.001157598 -0.000785707 -0.000524433 12 8 -0.006050055 -0.004877236 0.000291564 13 1 -0.000421855 0.000936021 0.000542884 14 1 -0.004052239 0.002923121 -0.000401075 15 6 0.006432116 0.000123182 0.002191338 16 6 -0.003649626 -0.001036048 0.000365719 17 6 0.000876696 -0.000920615 0.000707131 18 6 0.000560297 0.000332119 -0.000105972 19 6 0.001912678 0.000363594 0.000346288 20 6 -0.001939585 0.002140912 -0.003192492 21 1 0.000247518 -0.000761707 0.000451574 22 1 0.000167704 -0.000205386 0.000217296 23 1 -0.000063511 0.000010074 0.000042104 24 1 0.000297249 0.000192737 -0.000035164 25 1 0.000238668 0.000289020 0.000029330 26 1 0.002572649 -0.000260294 -0.000421807 27 1 0.002961348 -0.001173398 -0.001047528 ------------------------------------------------------------------- Cartesian Forces: Max 0.022701582 RMS 0.005007311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020493190 RMS 0.002819826 Search for a local minimum. Step number 2 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.57D-02 DEPred=-2.55D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.23D-01 DXNew= 5.0454D-01 9.6797D-01 Trust test= 1.01D+00 RLast= 3.23D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00238 0.00272 Eigenvalues --- 0.00369 0.00369 0.01141 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.04001 0.04258 0.05279 0.05336 Eigenvalues --- 0.05376 0.05574 0.05679 0.05713 0.08775 Eigenvalues --- 0.09152 0.10772 0.12392 0.12743 0.13379 Eigenvalues --- 0.15951 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16042 0.21777 0.21982 Eigenvalues --- 0.22000 0.22000 0.22072 0.23160 0.24025 Eigenvalues --- 0.24999 0.25000 0.25602 0.28339 0.28519 Eigenvalues --- 0.28519 0.28745 0.31817 0.32595 0.34789 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34901 0.38248 0.38550 Eigenvalues --- 0.41775 0.41790 0.41790 0.44114 0.77351 RFO step: Lambda=-4.17737337D-03 EMin= 2.36808784D-03 Quartic linear search produced a step of 0.12909. Iteration 1 RMS(Cart)= 0.12117644 RMS(Int)= 0.00324701 Iteration 2 RMS(Cart)= 0.00641136 RMS(Int)= 0.00014294 Iteration 3 RMS(Cart)= 0.00001601 RMS(Int)= 0.00014257 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92694 -0.00035 0.00216 -0.00314 -0.00098 2.92596 R2 2.89220 -0.00510 -0.00232 -0.01793 -0.02025 2.87195 R3 2.07084 0.00154 0.00143 0.00386 0.00529 2.07613 R4 2.06402 0.00087 0.00054 0.00239 0.00293 2.06695 R5 2.87319 0.00148 -0.00477 0.00971 0.00493 2.87813 R6 2.06349 0.00115 0.00048 0.00332 0.00380 2.06728 R7 2.05930 -0.00051 -0.00007 -0.00160 -0.00166 2.05764 R8 2.65269 -0.02049 -0.02348 -0.05227 -0.07575 2.57695 R9 2.28722 -0.00752 -0.01577 -0.00271 -0.01848 2.26873 R10 2.75106 -0.00683 -0.01078 -0.01512 -0.02591 2.72515 R11 2.87970 -0.00179 -0.00393 -0.00370 -0.00763 2.87207 R12 2.06790 0.00095 0.00104 0.00226 0.00331 2.07120 R13 2.06857 0.00111 0.00113 0.00272 0.00385 2.07242 R14 2.06691 0.00129 0.00092 0.00344 0.00436 2.07127 R15 2.06563 0.00042 0.00075 0.00079 0.00154 2.06717 R16 2.06562 0.00042 0.00075 0.00077 0.00152 2.06714 R17 2.64671 -0.00040 -0.00584 0.00287 -0.00296 2.64375 R18 2.65196 -0.00133 -0.00516 -0.00015 -0.00530 2.64666 R19 2.64250 -0.00177 -0.00638 -0.00033 -0.00671 2.63580 R20 2.05389 0.00035 -0.00076 0.00168 0.00092 2.05481 R21 2.63804 -0.00117 -0.00696 0.00172 -0.00524 2.63280 R22 2.05366 0.00009 -0.00079 0.00086 0.00007 2.05374 R23 2.63970 -0.00060 -0.00674 0.00304 -0.00370 2.63600 R24 2.05342 0.00004 -0.00082 0.00076 -0.00007 2.05335 R25 2.64085 -0.00215 -0.00659 -0.00130 -0.00790 2.63296 R26 2.05384 0.00009 -0.00077 0.00086 0.00009 2.05393 R27 2.05266 0.00090 -0.00092 0.00357 0.00265 2.05531 A1 1.96491 0.00225 0.00701 0.00943 0.01633 1.98123 A2 1.91013 -0.00077 -0.00007 -0.00667 -0.00694 1.90319 A3 1.88615 -0.00093 -0.00316 -0.00189 -0.00524 1.88091 A4 1.90739 0.00019 -0.00042 0.00704 0.00656 1.91395 A5 1.90256 0.00025 -0.00104 0.01075 0.00972 1.91228 A6 1.89127 -0.00112 -0.00250 -0.01992 -0.02255 1.86872 A7 1.91434 -0.00113 0.00048 -0.00150 -0.00151 1.91283 A8 1.91380 0.00004 0.00041 -0.01716 -0.01700 1.89680 A9 1.92262 -0.00037 0.00155 0.00392 0.00478 1.92741 A10 1.87771 -0.00109 -0.00425 -0.01491 -0.01920 1.85851 A11 1.93452 0.00377 0.00308 0.04750 0.05038 1.98490 A12 1.90020 -0.00126 -0.00135 -0.01897 -0.02010 1.88009 A13 2.10001 0.00340 0.00072 0.01503 0.01522 2.11523 A14 2.13950 -0.00397 0.00582 -0.02218 -0.01689 2.12262 A15 2.04319 0.00056 -0.00661 0.00901 0.00186 2.04504 A16 2.07072 0.01898 -0.00306 0.08689 0.08383 2.15455 A17 1.86184 0.00026 -0.00630 0.01045 0.00417 1.86601 A18 1.91444 0.00052 0.00049 0.00943 0.00995 1.92439 A19 1.91425 0.00036 0.00047 0.00781 0.00831 1.92256 A20 1.93176 -0.00052 0.00273 -0.00913 -0.00649 1.92527 A21 1.93218 -0.00036 0.00278 -0.00813 -0.00543 1.92675 A22 1.90891 -0.00024 -0.00022 -0.00959 -0.00996 1.89894 A23 1.90170 0.00285 -0.00115 0.02281 0.02160 1.92330 A24 1.92613 0.00039 0.00200 -0.00063 0.00133 1.92746 A25 1.92556 0.00031 0.00193 -0.00116 0.00073 1.92630 A26 1.90521 -0.00147 -0.00070 -0.00736 -0.00812 1.89709 A27 1.90523 -0.00145 -0.00070 -0.00733 -0.00808 1.89716 A28 1.89978 -0.00067 -0.00140 -0.00658 -0.00800 1.89179 A29 2.09056 0.00122 -0.00049 0.00602 0.00552 2.09609 A30 2.12027 0.00038 0.00334 -0.00111 0.00223 2.12250 A31 2.07232 -0.00160 -0.00285 -0.00493 -0.00778 2.06455 A32 2.10702 0.00104 0.00163 0.00350 0.00513 2.11216 A33 2.08521 -0.00058 -0.00119 -0.00171 -0.00290 2.08232 A34 2.09095 -0.00046 -0.00044 -0.00179 -0.00223 2.08871 A35 2.09602 -0.00005 0.00021 -0.00028 -0.00007 2.09595 A36 2.09333 -0.00033 -0.00014 -0.00226 -0.00240 2.09094 A37 2.09383 0.00038 -0.00007 0.00254 0.00246 2.09630 A38 2.08877 -0.00063 -0.00073 -0.00231 -0.00304 2.08574 A39 2.09743 0.00035 0.00039 0.00133 0.00173 2.09915 A40 2.09698 0.00028 0.00033 0.00097 0.00131 2.09829 A41 2.09690 0.00020 0.00032 0.00055 0.00087 2.09777 A42 2.09317 0.00024 -0.00016 0.00205 0.00189 2.09507 A43 2.09312 -0.00044 -0.00017 -0.00261 -0.00277 2.09035 A44 2.10533 0.00104 0.00141 0.00347 0.00488 2.11021 A45 2.09485 -0.00050 0.00006 -0.00248 -0.00242 2.09243 A46 2.08299 -0.00055 -0.00147 -0.00100 -0.00247 2.08052 D1 -3.10369 0.00209 0.00489 0.03931 0.04418 -3.05951 D2 -1.04534 0.00012 0.00024 0.01008 0.01036 -1.03499 D3 1.04559 -0.00164 -0.00021 -0.02166 -0.02181 1.02377 D4 1.05467 0.00088 0.00096 0.02872 0.02968 1.08435 D5 3.11302 -0.00109 -0.00369 -0.00052 -0.00415 3.10887 D6 -1.07924 -0.00285 -0.00414 -0.03225 -0.03631 -1.11555 D7 -1.00152 0.00318 0.00590 0.05734 0.06313 -0.93839 D8 1.05683 0.00121 0.00124 0.02811 0.02930 1.08613 D9 -3.13542 -0.00055 0.00080 -0.00363 -0.00287 -3.13829 D10 2.19857 -0.00061 -0.00366 -0.04524 -0.04889 2.14968 D11 -0.95065 -0.00076 -0.00465 -0.04742 -0.05207 -1.00273 D12 -1.95824 0.00005 0.00046 -0.04244 -0.04189 -2.00013 D13 1.17572 -0.00010 -0.00052 -0.04462 -0.04508 1.13064 D14 0.10585 -0.00105 -0.00345 -0.05616 -0.05967 0.04618 D15 -3.04337 -0.00120 -0.00443 -0.05834 -0.06286 -3.10623 D16 -1.91892 -0.00069 0.00004 -0.03611 -0.03615 -1.95507 D17 1.18815 -0.00080 -0.00442 0.02996 0.02523 1.21339 D18 2.28358 0.00054 0.00181 -0.00588 -0.00413 2.27945 D19 -0.89253 0.00043 -0.00265 0.06019 0.05725 -0.83528 D20 0.20788 0.00057 0.00422 -0.00095 0.00375 0.21163 D21 -2.96823 0.00046 -0.00023 0.06511 0.06514 -2.90310 D22 -0.01920 -0.00040 -0.00248 -0.00535 -0.00749 -0.02669 D23 -3.12814 -0.00020 0.00174 -0.06725 -0.06586 3.08919 D24 3.13766 -0.00039 -0.00051 -0.05161 -0.05212 3.08554 D25 -1.05256 -0.00057 -0.00069 -0.05122 -0.05189 -1.10445 D26 1.04430 -0.00032 -0.00037 -0.05231 -0.05270 0.99159 D27 3.14142 0.00002 -0.00002 -0.00002 -0.00004 3.14138 D28 -1.05008 0.00023 -0.00037 0.00481 0.00445 -1.04563 D29 1.05006 -0.00016 0.00037 -0.00455 -0.00419 1.04586 D30 1.05966 -0.00047 0.00161 -0.01258 -0.01092 1.04875 D31 -3.13183 -0.00027 0.00126 -0.00775 -0.00643 -3.13826 D32 -1.03170 -0.00066 0.00200 -0.01711 -0.01507 -1.04676 D33 -1.06001 0.00042 -0.00165 0.01116 0.00945 -1.05055 D34 1.03168 0.00063 -0.00200 0.01599 0.01394 1.04562 D35 3.13182 0.00024 -0.00126 0.00663 0.00530 3.13712 D36 3.13858 -0.00018 -0.00039 -0.00711 -0.00749 3.13109 D37 -0.00492 -0.00017 -0.00063 -0.00512 -0.00574 -0.01065 D38 0.00440 -0.00003 0.00057 -0.00500 -0.00444 -0.00004 D39 -3.13909 -0.00003 0.00032 -0.00301 -0.00269 3.14140 D40 -3.13772 0.00014 0.00050 0.00477 0.00527 -3.13245 D41 -0.00185 0.00003 -0.00024 0.00359 0.00335 0.00150 D42 -0.00368 0.00000 -0.00047 0.00266 0.00219 -0.00149 D43 3.13219 -0.00011 -0.00121 0.00148 0.00027 3.13246 D44 -0.00186 0.00005 -0.00024 0.00421 0.00398 0.00212 D45 3.13949 0.00000 -0.00027 0.00185 0.00159 3.14108 D46 -3.14155 0.00004 0.00001 0.00221 0.00222 -3.13932 D47 -0.00019 -0.00001 -0.00003 -0.00015 -0.00017 -0.00036 D48 -0.00147 -0.00004 -0.00019 -0.00099 -0.00118 -0.00265 D49 -3.14139 -0.00004 0.00003 -0.00248 -0.00245 3.13934 D50 3.14036 0.00001 -0.00016 0.00137 0.00122 3.14158 D51 0.00044 0.00001 0.00006 -0.00012 -0.00005 0.00039 D52 0.00219 0.00001 0.00028 -0.00133 -0.00105 0.00113 D53 -3.13814 0.00004 0.00045 -0.00065 -0.00021 -3.13835 D54 -3.14108 0.00001 0.00007 0.00015 0.00022 -3.14086 D55 0.00177 0.00004 0.00023 0.00084 0.00107 0.00284 D56 0.00041 0.00001 0.00005 0.00049 0.00054 0.00095 D57 -3.13549 0.00013 0.00079 0.00166 0.00244 -3.13305 D58 3.14075 -0.00002 -0.00011 -0.00019 -0.00030 3.14044 D59 0.00484 0.00010 0.00062 0.00098 0.00160 0.00644 Item Value Threshold Converged? Maximum Force 0.020493 0.000450 NO RMS Force 0.002820 0.000300 NO Maximum Displacement 0.479887 0.001800 NO RMS Displacement 0.121261 0.001200 NO Predicted change in Energy=-2.878603D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.123376 -0.166892 0.037432 2 6 0 -0.060203 -0.153957 1.584441 3 6 0 1.394249 -0.144601 2.036250 4 8 0 1.943184 -1.218728 2.672247 5 6 0 1.204603 -2.414853 2.993808 6 6 0 2.190312 -3.388790 3.618078 7 1 0 1.682147 -4.322544 3.884974 8 1 0 2.997855 -3.617233 2.916434 9 1 0 2.630250 -2.958111 4.522264 10 1 0 0.398307 -2.184792 3.699675 11 1 0 0.766662 -2.844389 2.084740 12 8 0 2.097683 0.814594 1.873538 13 1 0 -0.503392 0.778802 1.945400 14 1 0 -0.641382 -0.977885 1.995510 15 6 0 -1.536249 -0.062629 -0.512676 16 6 0 -1.870955 0.969728 -1.395537 17 6 0 -3.158296 1.076395 -1.921702 18 6 0 -4.136105 0.148742 -1.568992 19 6 0 -3.816087 -0.886183 -0.690189 20 6 0 -2.528218 -0.989552 -0.168656 21 1 0 -2.294117 -1.807489 0.508913 22 1 0 -4.571357 -1.616418 -0.411515 23 1 0 -5.140500 0.230215 -1.975473 24 1 0 -3.396864 1.886629 -2.605602 25 1 0 -1.113594 1.698671 -1.673733 26 1 0 0.350645 -1.086169 -0.333041 27 1 0 0.474907 0.672638 -0.328100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548352 0.000000 3 C 2.509772 1.523040 0.000000 4 O 3.509883 2.516073 1.363661 0.000000 5 C 3.944238 2.949187 2.471220 1.442088 0.000000 6 C 5.343670 4.434484 3.696033 2.380092 1.519832 7 H 5.944152 5.070045 4.577758 3.342532 2.159053 8 H 5.471343 4.808348 3.924978 2.631498 2.160430 9 H 5.957103 4.871614 3.952695 2.630603 2.159578 10 H 4.213798 2.967951 2.814473 2.091777 1.096033 11 H 3.486062 2.858746 2.772196 2.090966 1.096675 12 O 3.044290 2.382885 1.200563 2.190024 3.532977 13 H 2.163121 1.093960 2.112338 3.241014 3.770390 14 H 2.181767 1.088854 2.199958 2.682528 2.543449 15 C 1.519769 2.566116 3.884785 4.856620 5.033950 16 C 2.529691 3.663572 4.866256 5.990314 6.338832 17 C 3.820302 4.837870 6.154826 7.238581 7.442173 18 C 4.333846 5.162242 6.608225 7.537628 7.477588 19 C 3.831831 4.451602 5.927143 6.677258 6.412176 20 C 2.550001 3.140488 4.578351 5.302517 5.095744 21 H 2.761516 2.980151 4.324581 4.793889 4.334124 22 H 4.699704 5.145205 6.614095 7.218518 6.752439 23 H 5.420426 6.215303 7.677066 8.595308 8.482362 24 H 4.681699 5.731820 6.973339 8.124965 8.427908 25 H 2.718260 3.893271 4.842613 6.061572 6.639356 26 H 1.098643 2.171302 2.754850 3.403749 3.682739 27 H 1.093785 2.151143 2.665187 3.838644 4.593488 6 7 8 9 10 6 C 0.000000 7 H 1.096067 0.000000 8 H 1.093900 1.779500 0.000000 9 H 1.093883 1.779527 1.774335 0.000000 10 H 2.160452 2.500513 3.069691 2.501248 0.000000 11 H 2.162008 2.502778 2.503443 3.070409 1.782910 12 O 4.551971 5.532516 4.641017 4.640332 3.901150 13 H 5.236671 5.878968 5.703224 5.515837 3.559976 14 H 4.057546 4.489499 4.588933 4.583596 2.332757 15 C 6.481800 6.916956 6.704633 7.148017 5.098037 16 C 7.786328 8.277468 7.958556 8.408872 6.407942 17 C 8.901385 9.289560 9.128850 9.555585 7.408417 18 C 8.913102 9.142768 9.230114 9.619745 7.332470 19 C 7.803912 7.935445 8.179008 8.545046 6.222412 20 C 6.508474 6.728144 6.852735 7.244981 4.995711 21 H 5.681332 5.790852 6.089031 6.456028 4.191952 22 H 8.068401 8.055387 8.507143 8.832070 6.474758 23 H 9.905848 10.080723 10.245313 10.619348 8.289629 24 H 9.888417 10.318806 10.083542 10.516848 8.410488 25 H 8.049926 8.658546 8.138334 8.607692 6.800046 26 H 4.929278 5.480755 4.896233 5.681087 4.179957 27 H 5.916936 6.645244 5.940982 6.430698 4.939002 11 12 13 14 15 11 H 0.000000 12 O 3.899279 0.000000 13 H 3.841870 2.602314 0.000000 14 H 2.339740 3.275719 1.762811 0.000000 15 C 4.448388 4.434974 2.795879 2.815933 0.000000 16 C 5.798003 5.144026 3.615044 4.099298 1.399011 17 C 6.843203 6.488274 4.700166 5.089153 2.431824 18 C 6.807769 7.152236 5.093577 5.117426 2.814202 19 C 5.704068 6.666185 4.548896 4.159344 2.430518 20 C 4.401642 5.368841 3.419975 2.871219 1.400550 21 H 3.595381 5.293905 3.458193 2.372709 2.159293 22 H 6.019440 7.457036 5.276407 4.652548 3.411213 23 H 7.799557 8.218739 6.097291 6.121297 3.900790 24 H 7.856004 7.169519 5.505550 6.080161 3.412014 25 H 6.188770 4.865904 3.783732 4.566210 2.151480 26 H 3.018290 3.396179 3.065745 2.533375 2.154129 27 H 4.275090 2.738752 2.477327 3.060962 2.149287 16 17 18 19 20 16 C 0.000000 17 C 1.394803 0.000000 18 C 2.415576 1.393217 0.000000 19 C 2.779472 2.408532 1.394911 0.000000 20 C 2.403333 2.781781 2.417014 1.393302 0.000000 21 H 3.393956 3.869300 3.396682 2.145471 1.087624 22 H 3.866345 3.395386 2.155223 1.086892 2.150897 23 H 3.401930 2.155932 1.086588 2.156935 3.402416 24 H 2.152525 1.086790 2.154365 3.396033 3.868549 25 H 1.087357 2.151632 3.398355 3.866820 3.390126 26 H 3.207977 4.417374 4.814925 4.186790 2.885171 27 H 2.594369 3.987826 4.803719 4.579702 3.436140 21 22 23 24 25 21 H 0.000000 22 H 2.463639 0.000000 23 H 4.292588 2.485949 0.000000 24 H 4.956084 4.297067 2.486169 0.000000 25 H 4.295432 4.953698 4.296903 2.473263 0.000000 26 H 2.867744 4.951104 5.880742 5.295837 3.420056 27 H 3.810396 5.541797 5.868762 4.653107 2.320949 26 27 26 H 0.000000 27 H 1.763198 0.000000 Stoichiometry C11H14O2 Framework group C1[X(C11H14O2)] Deg. of freedom 75 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 0.278825 0.695063 0.565392 2 6 0 -0.713904 0.432482 -0.593458 3 6 0 -2.054300 1.081692 -0.274844 4 8 0 -3.161983 0.327573 -0.022034 5 6 0 -3.168974 -1.113856 -0.065089 6 6 0 -4.560094 -1.561948 0.351912 7 1 0 -4.625419 -2.655973 0.337596 8 1 0 -4.787729 -1.210288 1.362423 9 1 0 -5.311567 -1.156778 -0.331978 10 1 0 -2.944372 -1.464361 -1.078987 11 1 0 -2.415630 -1.516097 0.622930 12 8 0 -2.188578 2.274652 -0.261966 13 1 0 -0.337507 0.924006 -1.495388 14 1 0 -0.782101 -0.634189 -0.801221 15 6 0 1.682440 0.181786 0.289510 16 6 0 2.772557 1.057033 0.342641 17 6 0 4.070198 0.604102 0.105036 18 6 0 4.298039 -0.737584 -0.193328 19 6 0 3.220425 -1.621569 -0.248941 20 6 0 1.926208 -1.164682 -0.009049 21 1 0 1.098750 -1.869429 -0.048673 22 1 0 3.388564 -2.670671 -0.477957 23 1 0 5.307478 -1.093233 -0.381002 24 1 0 4.902560 1.301368 0.150936 25 1 0 2.602214 2.106003 0.572837 26 1 0 -0.110366 0.232252 1.482644 27 1 0 0.311092 1.774476 0.739152 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7750858 0.3225908 0.2806740 Standard basis: 6-31G(d) (6D, 7F) There are 223 symmetry adapted cartesian basis functions of A symmetry. There are 223 symmetry adapted basis functions of A symmetry. 223 basis functions, 420 primitive gaussians, 223 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 737.6997228706 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 223 RedAO= T EigKep= 4.60D-04 NBF= 223 NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 223 Initial guess from the checkpoint file: "/scratch/webmo-5066/608903/Gau-4793.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999988 0.002403 0.000988 0.004073 Ang= 0.55 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -578.055366787 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0095 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 -0.003836504 -0.000141584 0.000045058 2 6 0.001760258 -0.000843952 -0.003658920 3 6 -0.004651804 -0.007490572 0.011664382 4 8 -0.003592213 -0.003828934 -0.000619518 5 6 0.001800980 0.000705969 -0.001766918 6 6 -0.000128675 0.000391363 -0.000251635 7 1 0.000076005 0.000408877 -0.000090769 8 1 0.000238641 -0.000224417 0.000066116 9 1 0.000238430 -0.000192220 0.000196204 10 1 -0.001029160 0.001256839 -0.000462382 11 1 -0.000869116 0.000416387 -0.000190670 12 8 0.007209634 0.011851402 -0.006639189 13 1 0.000038863 0.000177065 0.000656369 14 1 -0.000328944 -0.002107419 0.001521558 15 6 0.003458235 0.000628010 0.000835886 16 6 0.000282529 0.001059977 -0.000093889 17 6 -0.000259633 0.001102034 -0.000726031 18 6 -0.001482665 0.000117874 -0.000582219 19 6 -0.001003857 -0.001000443 0.000475215 20 6 0.000150571 -0.001259909 0.000262181 21 1 0.000241599 -0.000282195 0.000074511 22 1 -0.000041710 -0.000113641 0.000062275 23 1 -0.000087185 -0.000047293 -0.000047948 24 1 0.000096358 0.000110643 -0.000074897 25 1 0.000155985 0.000112754 -0.000017513 26 1 0.000554905 -0.000143459 -0.000161437 27 1 0.001008476 -0.000663157 -0.000475822 ------------------------------------------------------------------- Cartesian Forces: Max 0.011851402 RMS 0.002614512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014592958 RMS 0.001852091 Search for a local minimum. Step number 3 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.99D-03 DEPred=-2.88D-03 R= 6.93D-01 TightC=F SS= 1.41D+00 RLast= 2.64D-01 DXNew= 8.4853D-01 7.9345D-01 Trust test= 6.93D-01 RLast= 2.64D-01 DXMaxT set to 7.93D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00237 0.00237 0.00238 0.00294 Eigenvalues --- 0.00368 0.00393 0.01138 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01766 0.03858 0.04199 0.05213 0.05263 Eigenvalues --- 0.05479 0.05558 0.05566 0.05734 0.08794 Eigenvalues --- 0.09295 0.10760 0.12467 0.12865 0.13402 Eigenvalues --- 0.15775 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16049 0.20108 0.21966 Eigenvalues --- 0.22000 0.22001 0.22020 0.22365 0.23676 Eigenvalues --- 0.24998 0.25127 0.27982 0.28497 0.28519 Eigenvalues --- 0.28637 0.30275 0.31383 0.33257 0.34779 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34883 0.35416 0.38222 0.38555 Eigenvalues --- 0.41780 0.41790 0.41800 0.44282 0.88401 RFO step: Lambda=-3.21177654D-03 EMin= 2.29643379D-03 Quartic linear search produced a step of -0.17759. Iteration 1 RMS(Cart)= 0.08991506 RMS(Int)= 0.01123810 Iteration 2 RMS(Cart)= 0.02451661 RMS(Int)= 0.00357683 Iteration 3 RMS(Cart)= 0.00044085 RMS(Int)= 0.00356364 Iteration 4 RMS(Cart)= 0.00000865 RMS(Int)= 0.00356364 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00356364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92596 0.00046 0.00017 0.00102 0.00119 2.92715 R2 2.87195 -0.00143 0.00360 -0.01751 -0.01391 2.85804 R3 2.07613 0.00041 -0.00094 0.00459 0.00365 2.07978 R4 2.06695 0.00020 -0.00052 0.00244 0.00192 2.06888 R5 2.87813 -0.00009 -0.00088 0.00217 0.00129 2.87942 R6 2.06728 0.00035 -0.00067 0.00334 0.00267 2.06995 R7 2.05764 0.00234 0.00029 0.00437 0.00466 2.06230 R8 2.57695 -0.00193 0.01345 -0.05728 -0.04383 2.53311 R9 2.26873 0.01459 0.00328 0.00218 0.00546 2.27419 R10 2.72515 -0.00302 0.00460 -0.02589 -0.02129 2.70386 R11 2.87207 -0.00000 0.00136 -0.00556 -0.00421 2.86786 R12 2.07120 0.00072 -0.00059 0.00397 0.00338 2.07459 R13 2.07242 0.00034 -0.00068 0.00345 0.00276 2.07518 R14 2.07127 -0.00041 -0.00077 0.00201 0.00123 2.07250 R15 2.06717 0.00018 -0.00027 0.00152 0.00125 2.06842 R16 2.06714 0.00018 -0.00027 0.00152 0.00125 2.06839 R17 2.64375 0.00152 0.00053 0.00024 0.00076 2.64451 R18 2.64666 0.00165 0.00094 -0.00092 0.00002 2.64668 R19 2.63580 0.00146 0.00119 -0.00236 -0.00117 2.63462 R20 2.05481 0.00019 -0.00016 0.00092 0.00076 2.05557 R21 2.63280 0.00169 0.00093 -0.00103 -0.00010 2.63270 R22 2.05374 0.00011 -0.00001 0.00018 0.00017 2.05391 R23 2.63600 0.00158 0.00066 -0.00023 0.00043 2.63642 R24 2.05335 0.00010 0.00001 0.00006 0.00007 2.05342 R25 2.63296 0.00146 0.00140 -0.00317 -0.00177 2.63119 R26 2.05393 0.00012 -0.00002 0.00023 0.00021 2.05414 R27 2.05531 0.00031 -0.00047 0.00230 0.00183 2.05714 A1 1.98123 0.00002 -0.00290 0.01342 0.01049 1.99172 A2 1.90319 0.00029 0.00123 -0.00127 -0.00010 1.90308 A3 1.88091 -0.00028 0.00093 -0.00684 -0.00593 1.87498 A4 1.91395 0.00006 -0.00117 0.00686 0.00565 1.91960 A5 1.91228 0.00035 -0.00173 0.00792 0.00621 1.91849 A6 1.86872 -0.00048 0.00400 -0.02254 -0.01854 1.85018 A7 1.91283 0.00182 0.00027 0.00613 0.00635 1.91919 A8 1.89680 -0.00016 0.00302 -0.00858 -0.00551 1.89130 A9 1.92741 0.00017 -0.00085 0.00721 0.00629 1.93370 A10 1.85851 -0.00068 0.00341 -0.01740 -0.01394 1.84457 A11 1.98490 -0.00142 -0.00895 0.02357 0.01452 1.99942 A12 1.88009 0.00024 0.00357 -0.01362 -0.01002 1.87008 A13 2.11523 -0.00810 -0.00270 -0.01336 -0.03885 2.07638 A14 2.12262 0.00050 0.00300 -0.00545 -0.02509 2.09752 A15 2.04504 0.00766 -0.00033 0.02762 0.00279 2.04783 A16 2.15455 -0.00653 -0.01489 0.03244 0.01755 2.17210 A17 1.86601 0.00032 -0.00074 0.00309 0.00234 1.86835 A18 1.92439 -0.00112 -0.00177 -0.00303 -0.00481 1.91959 A19 1.92256 -0.00023 -0.00148 0.00425 0.00275 1.92531 A20 1.92527 0.00119 0.00115 0.00413 0.00530 1.93057 A21 1.92675 0.00059 0.00096 0.00326 0.00422 1.93098 A22 1.89894 -0.00074 0.00177 -0.01135 -0.00956 1.88938 A23 1.92330 -0.00034 -0.00384 0.01134 0.00750 1.93080 A24 1.92746 0.00038 -0.00024 0.00349 0.00325 1.93071 A25 1.92630 0.00043 -0.00013 0.00326 0.00312 1.92942 A26 1.89709 -0.00007 0.00144 -0.00616 -0.00472 1.89237 A27 1.89716 -0.00011 0.00143 -0.00650 -0.00507 1.89209 A28 1.89179 -0.00031 0.00142 -0.00601 -0.00459 1.88719 A29 2.09609 0.00091 -0.00098 0.00644 0.00546 2.10154 A30 2.12250 -0.00070 -0.00040 -0.00024 -0.00064 2.12186 A31 2.06455 -0.00021 0.00138 -0.00623 -0.00484 2.05970 A32 2.11216 0.00007 -0.00091 0.00381 0.00290 2.11506 A33 2.08232 -0.00008 0.00051 -0.00241 -0.00189 2.08042 A34 2.08871 0.00001 0.00040 -0.00140 -0.00101 2.08771 A35 2.09595 0.00009 0.00001 0.00031 0.00032 2.09627 A36 2.09094 -0.00017 0.00043 -0.00235 -0.00192 2.08902 A37 2.09630 0.00008 -0.00044 0.00204 0.00160 2.09790 A38 2.08574 -0.00010 0.00054 -0.00245 -0.00191 2.08383 A39 2.09915 0.00009 -0.00031 0.00156 0.00125 2.10041 A40 2.09829 0.00001 -0.00023 0.00089 0.00066 2.09895 A41 2.09777 -0.00007 -0.00016 0.00035 0.00020 2.09797 A42 2.09507 0.00010 -0.00034 0.00163 0.00130 2.09636 A43 2.09035 -0.00003 0.00049 -0.00199 -0.00150 2.08885 A44 2.11021 0.00023 -0.00087 0.00420 0.00333 2.11354 A45 2.09243 -0.00026 0.00043 -0.00264 -0.00222 2.09021 A46 2.08052 0.00003 0.00044 -0.00158 -0.00115 2.07937 D1 -3.05951 -0.00008 -0.00785 0.03807 0.03027 -3.02924 D2 -1.03499 0.00002 -0.00184 0.01583 0.01400 -1.02098 D3 1.02377 0.00031 0.00387 -0.00169 0.00217 1.02594 D4 1.08435 -0.00039 -0.00527 0.02093 0.01569 1.10004 D5 3.10887 -0.00029 0.00074 -0.00131 -0.00057 3.10830 D6 -1.11555 -0.00000 0.00645 -0.01883 -0.01241 -1.12796 D7 -0.93839 0.00018 -0.01121 0.05189 0.04069 -0.89769 D8 1.08613 0.00028 -0.00520 0.02965 0.02443 1.11057 D9 -3.13829 0.00057 0.00051 0.01213 0.01259 -3.12570 D10 2.14968 -0.00070 0.00868 -0.10515 -0.09647 2.05321 D11 -1.00273 -0.00070 0.00925 -0.10833 -0.09909 -1.10182 D12 -2.00013 -0.00027 0.00744 -0.09236 -0.08490 -2.08504 D13 1.13064 -0.00026 0.00801 -0.09555 -0.08752 1.04312 D14 0.04618 -0.00061 0.01060 -0.11104 -0.10046 -0.05428 D15 -3.10623 -0.00061 0.01116 -0.11422 -0.10308 3.07388 D16 -1.95507 0.00121 0.00642 0.16305 0.16674 -1.78833 D17 1.21339 -0.00172 -0.00448 -0.23740 -0.23920 0.97419 D18 2.27945 0.00084 0.00073 0.17965 0.17769 2.45713 D19 -0.83528 -0.00209 -0.01017 -0.22080 -0.22825 -1.06353 D20 0.21163 0.00181 -0.00067 0.19441 0.19105 0.40268 D21 -2.90310 -0.00112 -0.01157 -0.20604 -0.21489 -3.11798 D22 -0.02669 -0.00054 0.00133 -0.11022 -0.10933 -0.13601 D23 3.08919 0.00217 0.01170 0.27263 0.28477 -2.90923 D24 3.08554 0.00008 0.00926 -0.00223 0.00704 3.09258 D25 -1.10445 0.00108 0.00922 0.00291 0.01211 -1.09234 D26 0.99159 -0.00070 0.00936 -0.01040 -0.00104 0.99055 D27 3.14138 -0.00027 0.00001 -0.00528 -0.00528 3.13610 D28 -1.04563 -0.00033 -0.00079 -0.00341 -0.00420 -1.04983 D29 1.04586 -0.00019 0.00074 -0.00656 -0.00582 1.04004 D30 1.04875 0.00021 0.00194 -0.00582 -0.00389 1.04486 D31 -3.13826 0.00016 0.00114 -0.00395 -0.00281 -3.14107 D32 -1.04676 0.00029 0.00268 -0.00710 -0.00443 -1.05120 D33 -1.05055 -0.00001 -0.00168 0.00355 0.00188 -1.04867 D34 1.04562 -0.00007 -0.00248 0.00542 0.00296 1.04858 D35 3.13712 0.00007 -0.00094 0.00227 0.00134 3.13846 D36 3.13109 0.00006 0.00133 -0.00230 -0.00097 3.13012 D37 -0.01065 0.00001 0.00102 -0.00362 -0.00261 -0.01326 D38 -0.00004 0.00006 0.00079 0.00074 0.00153 0.00149 D39 3.14140 0.00001 0.00048 -0.00058 -0.00010 3.14129 D40 -3.13245 -0.00005 -0.00094 0.00196 0.00102 -3.13143 D41 0.00150 -0.00010 -0.00059 -0.00215 -0.00275 -0.00125 D42 -0.00149 -0.00004 -0.00039 -0.00109 -0.00147 -0.00296 D43 3.13246 -0.00009 -0.00005 -0.00520 -0.00524 3.12722 D44 0.00212 -0.00005 -0.00071 -0.00001 -0.00072 0.00140 D45 3.14108 -0.00001 -0.00028 -0.00001 -0.00030 3.14078 D46 -3.13932 0.00000 -0.00040 0.00132 0.00092 -3.13840 D47 -0.00036 0.00004 0.00003 0.00132 0.00135 0.00098 D48 -0.00265 0.00001 0.00021 -0.00040 -0.00020 -0.00284 D49 3.13934 0.00004 0.00044 0.00035 0.00079 3.14013 D50 3.14158 -0.00002 -0.00022 -0.00039 -0.00061 3.14097 D51 0.00039 0.00001 0.00001 0.00036 0.00037 0.00076 D52 0.00113 0.00001 0.00019 0.00007 0.00026 0.00139 D53 -3.13835 0.00003 0.00004 0.00168 0.00172 -3.13663 D54 -3.14086 -0.00002 -0.00004 -0.00069 -0.00073 -3.14158 D55 0.00284 0.00000 -0.00019 0.00093 0.00074 0.00358 D56 0.00095 0.00001 -0.00010 0.00070 0.00060 0.00155 D57 -3.13305 0.00006 -0.00043 0.00479 0.00436 -3.12870 D58 3.14044 -0.00002 0.00005 -0.00091 -0.00085 3.13959 D59 0.00644 0.00004 -0.00028 0.00318 0.00290 0.00934 Item Value Threshold Converged? Maximum Force 0.014593 0.000450 NO RMS Force 0.001852 0.000300 NO Maximum Displacement 0.338443 0.001800 NO RMS Displacement 0.097281 0.001200 NO Predicted change in Energy=-2.193117D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.129453 -0.216601 0.120767 2 6 0 -0.078907 -0.090474 1.663779 3 6 0 1.369475 -0.058444 2.135903 4 8 0 1.902765 -1.166093 2.670286 5 6 0 1.163837 -2.350997 2.982112 6 6 0 2.159620 -3.373537 3.497822 7 1 0 1.651375 -4.308959 3.761383 8 1 0 2.915645 -3.592977 2.737338 9 1 0 2.671900 -2.995742 4.388253 10 1 0 0.405934 -2.130610 3.745151 11 1 0 0.651267 -2.727284 2.086798 12 8 0 2.129972 0.765834 1.699433 13 1 0 -0.503526 0.879342 1.944840 14 1 0 -0.692889 -0.859463 2.135652 15 6 0 -1.519857 -0.102786 -0.463360 16 6 0 -1.835995 0.939709 -1.341783 17 6 0 -3.108473 1.052310 -1.900231 18 6 0 -4.094305 0.119162 -1.586745 19 6 0 -3.794174 -0.927022 -0.713919 20 6 0 -2.520807 -1.034603 -0.161062 21 1 0 -2.301984 -1.864643 0.508405 22 1 0 -4.553154 -1.664258 -0.464900 23 1 0 -5.087759 0.204003 -2.018723 24 1 0 -3.327828 1.872224 -2.579152 25 1 0 -1.073180 1.674456 -1.589729 26 1 0 0.326212 -1.173340 -0.176358 27 1 0 0.514402 0.565989 -0.293475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548983 0.000000 3 C 2.516460 1.523725 0.000000 4 O 3.395805 2.469218 1.340467 0.000000 5 C 3.796780 2.896960 2.452378 1.430820 0.000000 6 C 5.158547 4.376439 3.670013 2.371413 1.517606 7 H 5.759586 5.018908 4.559445 3.336360 2.163001 8 H 5.245853 4.731532 3.904521 2.630625 2.161309 9 H 5.812283 4.840483 3.923915 2.624994 2.160366 10 H 4.133549 2.954545 2.794989 2.079935 1.097824 11 H 3.283037 2.768549 2.764225 2.084231 1.098138 12 O 2.926152 2.369321 1.203451 2.174056 3.506182 13 H 2.160616 1.095372 2.103350 3.240419 3.780360 14 H 2.188720 1.091322 2.212460 2.667822 2.527568 15 C 1.512409 2.569282 3.886692 4.760746 4.912021 16 C 2.527526 3.630707 4.833802 5.874472 6.206755 17 C 3.816952 4.815225 6.129940 7.136066 7.326145 18 C 4.329941 5.170423 6.613815 7.465859 7.390819 19 C 3.825125 4.489595 5.961475 6.630619 6.345883 20 C 2.543056 3.191285 4.622038 5.253743 5.018869 21 H 2.754305 3.069956 4.403489 4.779290 4.285754 22 H 4.691252 5.198745 6.664859 7.194195 6.710998 23 H 5.416560 6.223836 7.682817 8.528270 8.403501 24 H 4.677858 5.692990 6.929926 8.009187 8.302910 25 H 2.718918 3.832606 4.780151 5.922221 6.489241 26 H 1.100574 2.173206 2.770910 3.254067 3.473388 27 H 1.094803 2.147977 2.650084 3.702910 4.433965 6 7 8 9 10 6 C 0.000000 7 H 1.096719 0.000000 8 H 1.094562 1.777548 0.000000 9 H 1.094544 1.777351 1.772462 0.000000 10 H 2.163667 2.509302 3.074550 2.509310 0.000000 11 H 2.164199 2.511204 2.509986 3.074365 1.779422 12 O 4.513255 5.498565 4.549039 4.655415 3.942925 13 H 5.252721 5.904397 5.685105 5.574036 3.623265 14 H 4.038921 4.476337 4.566797 4.578177 2.326738 15 C 6.318808 6.752560 6.488419 7.034072 5.052951 16 C 7.615169 8.108796 7.730624 8.285059 6.350590 17 C 8.745279 9.135274 8.909305 9.452220 7.372406 18 C 8.784267 9.012412 9.034216 9.549071 7.330944 19 C 7.692325 7.817917 8.002509 8.492460 6.242823 20 C 6.384704 6.596521 6.670907 7.176806 5.002554 21 H 5.578466 5.673235 5.931183 6.408754 4.228485 22 H 7.980359 7.959402 8.352079 8.804961 6.521853 23 H 9.785477 9.959537 10.054434 10.559357 8.297790 24 H 9.724182 10.158832 9.854665 10.403776 8.364237 25 H 7.862341 8.476960 7.898106 8.460062 6.717682 26 H 4.658524 5.205187 4.587965 5.446014 4.037444 27 H 5.709689 6.442027 5.678802 6.265725 4.857357 11 12 13 14 15 11 H 0.000000 12 O 3.812937 0.000000 13 H 3.789650 2.647342 0.000000 14 H 2.301716 3.286400 1.759464 0.000000 15 C 4.255006 4.330523 2.792298 2.830425 0.000000 16 C 5.602542 5.000812 3.546971 4.078758 1.399416 17 C 6.657130 6.362464 4.647605 5.077231 2.433628 18 C 6.642110 7.068152 5.093492 5.136495 2.817629 19 C 5.553999 6.617064 4.600034 4.212195 2.432008 20 C 4.240295 5.322853 3.488185 2.940554 1.400560 21 H 3.457914 5.289630 3.581515 2.499501 2.158747 22 H 5.892978 7.433293 5.355019 4.723580 3.411610 23 H 7.640953 8.138549 6.097631 6.140413 3.904254 24 H 7.665492 7.022675 5.424850 6.052636 3.412623 25 H 5.988813 4.680209 3.667409 4.521486 2.151004 26 H 2.764467 3.245387 3.066178 2.546071 2.153237 27 H 4.065720 2.573264 2.478795 3.064332 2.148099 16 17 18 19 20 16 C 0.000000 17 C 1.394182 0.000000 18 C 2.415216 1.393164 0.000000 19 C 2.777294 2.407338 1.395136 0.000000 20 C 2.400204 2.779436 2.416535 1.392367 0.000000 21 H 3.391862 3.867889 3.396697 2.144724 1.088593 22 H 3.864262 3.395147 2.156308 1.087004 2.149236 23 H 3.401982 2.156674 1.086625 2.157566 3.402101 24 H 2.150868 1.086881 2.155363 3.395932 3.866276 25 H 1.087758 2.150790 3.397963 3.865041 3.387583 26 H 3.240113 4.440981 4.816713 4.162599 2.850439 27 H 2.600573 3.992918 4.807534 4.579266 3.433937 21 22 23 24 25 21 H 0.000000 22 H 2.460740 0.000000 23 H 4.292576 2.488085 0.000000 24 H 4.954749 4.298627 2.488856 0.000000 25 H 4.293873 4.952017 4.296873 2.470123 0.000000 26 H 2.802537 4.912481 5.882386 5.329248 3.473594 27 H 3.805655 5.539270 5.872965 4.657606 2.330105 26 27 26 H 0.000000 27 H 1.753396 0.000000 Stoichiometry C11H14O2 Framework group C1[X(C11H14O2)] Deg. of freedom 75 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 0.213201 0.632355 0.522545 2 6 0 -0.734242 0.458065 -0.690436 3 6 0 -2.081862 1.104900 -0.395036 4 8 0 -3.117872 0.322927 -0.060293 5 6 0 -3.101970 -1.106944 -0.109929 6 6 0 -4.443088 -1.585310 0.415138 7 1 0 -4.496536 -2.680582 0.397437 8 1 0 -4.596357 -1.248069 1.445110 9 1 0 -5.258970 -1.189484 -0.197794 10 1 0 -2.948613 -1.444813 -1.143149 11 1 0 -2.282451 -1.500665 0.505928 12 8 0 -2.139915 2.264521 -0.078489 13 1 0 -0.317550 1.015012 -1.536615 14 1 0 -0.790115 -0.589568 -0.990979 15 6 0 1.628304 0.159881 0.274279 16 6 0 2.696701 1.061833 0.332370 17 6 0 4.008817 0.641316 0.119626 18 6 0 4.277320 -0.697148 -0.158447 19 6 0 3.223098 -1.608999 -0.218019 20 6 0 1.915184 -1.182682 -0.002837 21 1 0 1.107111 -1.911079 -0.041429 22 1 0 3.419753 -2.656932 -0.429536 23 1 0 5.298384 -1.028853 -0.326237 24 1 0 4.820197 1.362747 0.169738 25 1 0 2.495853 2.109334 0.545960 26 1 0 -0.212794 0.104966 1.389525 27 1 0 0.215599 1.694794 0.786760 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7665703 0.3318034 0.2879061 Standard basis: 6-31G(d) (6D, 7F) There are 223 symmetry adapted cartesian basis functions of A symmetry. There are 223 symmetry adapted basis functions of A symmetry. 223 basis functions, 420 primitive gaussians, 223 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 742.2396563155 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 223 RedAO= T EigKep= 4.58D-04 NBF= 223 NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 223 Initial guess from the checkpoint file: "/scratch/webmo-5066/608903/Gau-4793.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.005759 0.000164 -0.003139 Ang= -0.75 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -578.049248032 A.U. after 15 cycles NFock= 15 Conv=0.48D-08 -V/T= 2.0093 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 0.004891132 -0.000912949 -0.000703351 2 6 -0.007700920 0.011582420 0.009787534 3 6 -0.004770950 -0.023007050 -0.042098672 4 8 0.009542883 -0.008378342 0.016719955 5 6 -0.004949784 -0.001239285 0.003367599 6 6 0.001603888 -0.001494734 0.000858256 7 1 -0.000403825 0.001069206 -0.000526797 8 1 -0.000166477 0.000176911 -0.000041728 9 1 -0.000167342 0.000091880 -0.000122846 10 1 -0.000353003 -0.000400049 -0.000332713 11 1 0.000480924 0.000847032 0.000120163 12 8 0.006775043 0.023007353 0.010720535 13 1 -0.002964243 -0.000137339 -0.000898463 14 1 0.000566594 -0.000724999 0.001383066 15 6 -0.000243926 0.000222673 0.000309650 16 6 0.001832884 0.001830564 0.000444021 17 6 -0.000583931 0.001256000 -0.000850015 18 6 -0.001313761 -0.000012106 -0.000422188 19 6 -0.001699422 -0.000987259 0.000230633 20 6 0.000801105 -0.002404556 0.001371264 21 1 0.000274838 0.000174822 -0.000005077 22 1 -0.000105573 0.000007958 -0.000062431 23 1 -0.000033990 -0.000036184 -0.000065146 24 1 -0.000024663 -0.000023906 -0.000089862 25 1 0.000037377 -0.000079537 -0.000076404 26 1 -0.000870268 0.000002673 0.000663523 27 1 -0.000454590 -0.000431199 0.000319495 ------------------------------------------------------------------- Cartesian Forces: Max 0.042098672 RMS 0.006897795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017918954 RMS 0.003285773 Search for a local minimum. Step number 4 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 DE= 6.12D-03 DEPred=-2.19D-03 R=-2.79D+00 Trust test=-2.79D+00 RLast= 6.40D-01 DXMaxT set to 3.97D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00222 0.00237 0.00237 0.00239 0.00372 Eigenvalues --- 0.00385 0.01135 0.01763 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.03746 0.04045 0.04777 0.05202 0.05270 Eigenvalues --- 0.05500 0.05521 0.05615 0.05676 0.08824 Eigenvalues --- 0.09399 0.10633 0.12587 0.12933 0.13429 Eigenvalues --- 0.15809 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16011 0.20403 0.21931 Eigenvalues --- 0.22000 0.22002 0.22044 0.22252 0.23660 Eigenvalues --- 0.24532 0.25017 0.25212 0.28056 0.28519 Eigenvalues --- 0.28541 0.28650 0.30851 0.32541 0.34773 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34814 0.34826 0.34906 0.38209 0.38554 Eigenvalues --- 0.41779 0.41790 0.41790 0.43978 0.82513 RFO step: Lambda=-1.76814701D-03 EMin= 2.21585925D-03 Quartic linear search produced a step of -0.81095. Iteration 1 RMS(Cart)= 0.15235145 RMS(Int)= 0.00656286 Iteration 2 RMS(Cart)= 0.01752176 RMS(Int)= 0.00034069 Iteration 3 RMS(Cart)= 0.00006548 RMS(Int)= 0.00033964 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00033964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92715 -0.00103 -0.00097 0.00143 0.00046 2.92761 R2 2.85804 0.00067 0.01128 -0.00704 0.00424 2.86228 R3 2.07978 -0.00054 -0.00296 0.00168 -0.00128 2.07851 R4 2.06888 -0.00070 -0.00156 0.00058 -0.00098 2.06790 R5 2.87942 0.00351 -0.00105 0.00132 0.00027 2.87969 R6 2.06995 0.00080 -0.00216 0.00191 -0.00025 2.06970 R7 2.06230 0.00079 -0.00378 0.00736 0.00358 2.06588 R8 2.53311 0.01792 0.03554 -0.00699 0.02855 2.56167 R9 2.27419 0.01615 -0.00443 0.02097 0.01654 2.29073 R10 2.70386 0.00355 0.01727 -0.01215 0.00512 2.70897 R11 2.86786 0.00073 0.00341 -0.00107 0.00234 2.87020 R12 2.07459 -0.00007 -0.00274 0.00263 -0.00011 2.07448 R13 2.07518 -0.00061 -0.00224 0.00125 -0.00099 2.07418 R14 2.07250 -0.00085 -0.00100 -0.00114 -0.00214 2.07036 R15 2.06842 -0.00012 -0.00101 0.00076 -0.00025 2.06817 R16 2.06839 -0.00015 -0.00101 0.00075 -0.00026 2.06813 R17 2.64451 0.00129 -0.00062 0.00307 0.00245 2.64696 R18 2.64668 0.00196 -0.00002 0.00366 0.00364 2.65031 R19 2.63462 0.00191 0.00095 0.00280 0.00375 2.63837 R20 2.05557 -0.00001 -0.00062 0.00048 -0.00013 2.05543 R21 2.63270 0.00192 0.00008 0.00341 0.00349 2.63619 R22 2.05391 0.00004 -0.00014 0.00019 0.00005 2.05396 R23 2.63642 0.00158 -0.00035 0.00314 0.00279 2.63922 R24 2.05342 0.00005 -0.00006 0.00014 0.00008 2.05351 R25 2.63119 0.00204 0.00143 0.00272 0.00415 2.63535 R26 2.05414 0.00005 -0.00017 0.00024 0.00007 2.05421 R27 2.05714 -0.00008 -0.00149 0.00092 -0.00056 2.05658 A1 1.99172 -0.00315 -0.00851 0.00263 -0.00584 1.98588 A2 1.90308 0.00096 0.00008 0.00431 0.00446 1.90755 A3 1.87498 0.00063 0.00481 -0.00475 0.00010 1.87508 A4 1.91960 0.00065 -0.00458 0.00441 -0.00014 1.91946 A5 1.91849 0.00120 -0.00503 0.00443 -0.00063 1.91786 A6 1.85018 -0.00007 0.01504 -0.01239 0.00267 1.85285 A7 1.91919 -0.00235 -0.00515 0.00747 0.00235 1.92154 A8 1.89130 -0.00034 0.00447 0.00174 0.00614 1.89743 A9 1.93370 0.00138 -0.00510 0.00621 0.00117 1.93487 A10 1.84457 0.00330 0.01131 -0.00198 0.00927 1.85384 A11 1.99942 -0.00108 -0.01178 -0.00960 -0.02128 1.97815 A12 1.87008 -0.00074 0.00812 -0.00410 0.00399 1.87407 A13 2.07638 0.00211 0.03150 -0.02960 0.00285 2.07924 A14 2.09752 0.00235 0.02035 0.00547 0.02675 2.12427 A15 2.04783 0.00168 -0.00226 0.03299 0.03171 2.07954 A16 2.17210 -0.00556 -0.01423 -0.02548 -0.03971 2.13239 A17 1.86835 0.00023 -0.00190 0.00091 -0.00097 1.86737 A18 1.91959 0.00043 0.00390 -0.01013 -0.00622 1.91336 A19 1.92531 -0.00086 -0.00223 -0.00263 -0.00485 1.92046 A20 1.93057 -0.00005 -0.00430 0.01091 0.00660 1.93717 A21 1.93098 0.00041 -0.00343 0.00869 0.00526 1.93624 A22 1.88938 -0.00016 0.00776 -0.00770 0.00001 1.88939 A23 1.93080 -0.00130 -0.00608 -0.00318 -0.00926 1.92154 A24 1.93071 -0.00005 -0.00264 0.00366 0.00103 1.93174 A25 1.92942 0.00004 -0.00253 0.00395 0.00142 1.93084 A26 1.89237 0.00059 0.00383 -0.00140 0.00244 1.89481 A27 1.89209 0.00060 0.00411 -0.00178 0.00234 1.89443 A28 1.88719 0.00017 0.00372 -0.00142 0.00230 1.88950 A29 2.10154 0.00028 -0.00442 0.00439 -0.00003 2.10151 A30 2.12186 -0.00108 0.00052 -0.00272 -0.00220 2.11966 A31 2.05970 0.00080 0.00393 -0.00167 0.00225 2.06196 A32 2.11506 -0.00062 -0.00235 0.00061 -0.00174 2.11331 A33 2.08042 0.00029 0.00154 -0.00075 0.00078 2.08120 A34 2.08771 0.00033 0.00082 0.00014 0.00096 2.08866 A35 2.09627 0.00012 -0.00026 0.00056 0.00030 2.09657 A36 2.08902 -0.00002 0.00156 -0.00126 0.00030 2.08932 A37 2.09790 -0.00010 -0.00130 0.00070 -0.00060 2.09730 A38 2.08383 0.00032 0.00155 -0.00064 0.00091 2.08474 A39 2.10041 -0.00015 -0.00102 0.00061 -0.00041 2.10000 A40 2.09895 -0.00017 -0.00053 0.00003 -0.00050 2.09845 A41 2.09797 -0.00028 -0.00016 -0.00042 -0.00058 2.09739 A42 2.09636 0.00003 -0.00105 0.00068 -0.00037 2.09599 A43 2.08885 0.00025 0.00121 -0.00027 0.00095 2.08980 A44 2.11354 -0.00035 -0.00270 0.00155 -0.00115 2.11239 A45 2.09021 -0.00015 0.00180 -0.00185 -0.00005 2.09017 A46 2.07937 0.00050 0.00093 0.00025 0.00119 2.08056 D1 -3.02924 -0.00184 -0.02455 0.01872 -0.00588 -3.03512 D2 -1.02098 0.00064 -0.01136 0.02133 0.00996 -1.01102 D3 1.02594 0.00032 -0.00176 0.02093 0.01919 1.04513 D4 1.10004 -0.00119 -0.01273 0.00781 -0.00495 1.09509 D5 3.10830 0.00129 0.00046 0.01042 0.01088 3.11918 D6 -1.12796 0.00097 0.01006 0.01003 0.02012 -1.10784 D7 -0.89769 -0.00191 -0.03300 0.02263 -0.01039 -0.90808 D8 1.11057 0.00057 -0.01981 0.02524 0.00544 1.11601 D9 -3.12570 0.00025 -0.01021 0.02484 0.01468 -3.11102 D10 2.05321 -0.00051 0.07823 -0.17527 -0.09704 1.95617 D11 -1.10182 -0.00032 0.08036 -0.17570 -0.09534 -1.19715 D12 -2.08504 -0.00103 0.06885 -0.16433 -0.09550 -2.18054 D13 1.04312 -0.00084 0.07097 -0.16475 -0.09380 0.94932 D14 -0.05428 -0.00004 0.08147 -0.17420 -0.09271 -0.14699 D15 3.07388 0.00016 0.08359 -0.17462 -0.09101 2.98287 D16 -1.78833 -0.00835 -0.13522 -0.03484 -0.16932 -1.95765 D17 0.97419 0.01015 0.19397 -0.00160 0.19170 1.16589 D18 2.45713 -0.00859 -0.14409 -0.03951 -0.18291 2.27423 D19 -1.06353 0.00991 0.18510 -0.00626 0.17811 -0.88542 D20 0.40268 -0.00926 -0.15493 -0.02779 -0.18202 0.22066 D21 -3.11798 0.00924 0.17426 0.00545 0.17899 -2.93899 D22 -0.13601 0.00641 0.08866 0.06003 0.15085 0.01484 D23 -2.90923 -0.01171 -0.23093 0.03317 -0.19993 -3.10917 D24 3.09258 0.00008 -0.00571 0.02506 0.01935 3.11193 D25 -1.09234 0.00041 -0.00982 0.03302 0.02320 -1.06914 D26 0.99055 -0.00006 0.00085 0.01550 0.01635 1.00690 D27 3.13610 0.00048 0.00428 -0.00518 -0.00089 3.13520 D28 -1.04983 0.00034 0.00341 -0.00661 -0.00320 -1.05304 D29 1.04004 0.00055 0.00472 -0.00346 0.00127 1.04131 D30 1.04486 -0.00015 0.00315 0.00032 0.00349 1.04834 D31 -3.14107 -0.00029 0.00228 -0.00111 0.00118 -3.13990 D32 -1.05120 -0.00008 0.00359 0.00204 0.00565 -1.04555 D33 -1.04867 -0.00019 -0.00152 -0.00282 -0.00436 -1.05304 D34 1.04858 -0.00033 -0.00240 -0.00425 -0.00667 1.04191 D35 3.13846 -0.00012 -0.00108 -0.00110 -0.00220 3.13626 D36 3.13012 0.00015 0.00079 0.00358 0.00437 3.13449 D37 -0.01326 0.00018 0.00211 0.00077 0.00288 -0.01038 D38 0.00149 -0.00002 -0.00124 0.00400 0.00276 0.00425 D39 3.14129 0.00001 0.00009 0.00118 0.00127 -3.14062 D40 -3.13143 -0.00017 -0.00083 -0.00252 -0.00334 -3.13477 D41 -0.00125 -0.00012 0.00223 -0.00680 -0.00457 -0.00582 D42 -0.00296 0.00001 0.00119 -0.00288 -0.00169 -0.00465 D43 3.12722 0.00006 0.00425 -0.00717 -0.00292 3.12430 D44 0.00140 -0.00000 0.00058 -0.00281 -0.00222 -0.00083 D45 3.14078 0.00006 0.00024 -0.00065 -0.00041 3.14038 D46 -3.13840 -0.00003 -0.00075 0.00002 -0.00073 -3.13913 D47 0.00098 0.00003 -0.00109 0.00218 0.00109 0.00207 D48 -0.00284 0.00002 0.00016 0.00039 0.00055 -0.00229 D49 3.14013 0.00004 -0.00064 0.00260 0.00196 -3.14110 D50 3.14097 -0.00004 0.00050 -0.00177 -0.00127 3.13970 D51 0.00076 -0.00001 -0.00030 0.00043 0.00013 0.00089 D52 0.00139 -0.00002 -0.00021 0.00070 0.00049 0.00188 D53 -3.13663 -0.00001 -0.00140 0.00253 0.00114 -3.13549 D54 -3.14158 -0.00005 0.00059 -0.00150 -0.00091 3.14069 D55 0.00358 -0.00003 -0.00060 0.00033 -0.00027 0.00332 D56 0.00155 0.00000 -0.00049 0.00058 0.00009 0.00165 D57 -3.12870 -0.00004 -0.00353 0.00485 0.00132 -3.12738 D58 3.13959 -0.00001 0.00069 -0.00124 -0.00055 3.13904 D59 0.00934 -0.00005 -0.00235 0.00303 0.00067 0.01001 Item Value Threshold Converged? Maximum Force 0.017919 0.000450 NO RMS Force 0.003286 0.000300 NO Maximum Displacement 0.550875 0.001800 NO RMS Displacement 0.155014 0.001200 NO Predicted change in Energy=-1.666982D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.100675 -0.241149 0.002643 2 6 0 0.011718 -0.148661 1.545016 3 6 0 1.476949 -0.138352 1.963543 4 8 0 1.977544 -1.201120 2.639942 5 6 0 1.178191 -2.346911 2.961187 6 6 0 2.084869 -3.334775 3.674598 7 1 0 1.520428 -4.232292 3.950598 8 1 0 2.917189 -3.631457 3.028848 9 1 0 2.498749 -2.890259 4.585001 10 1 0 0.342204 -2.044478 3.605199 11 1 0 0.764444 -2.785822 2.044170 12 8 0 2.210899 0.787187 1.691268 13 1 0 -0.406250 0.809773 1.870982 14 1 0 -0.570507 -0.939187 2.025852 15 6 0 -1.517950 -0.110417 -0.515444 16 6 0 -1.899985 1.013127 -1.259548 17 6 0 -3.200183 1.144150 -1.751074 18 6 0 -4.145057 0.147543 -1.506030 19 6 0 -3.777879 -0.980369 -0.768786 20 6 0 -2.477534 -1.105956 -0.280784 21 1 0 -2.204717 -1.997600 0.280400 22 1 0 -4.504175 -1.765975 -0.576489 23 1 0 -5.157804 0.246021 -1.887468 24 1 0 -3.472788 2.026022 -2.324973 25 1 0 -1.169803 1.795731 -1.453017 26 1 0 0.337611 -1.190918 -0.337389 27 1 0 0.524620 0.551342 -0.419760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549226 0.000000 3 C 2.518847 1.523867 0.000000 4 O 3.492261 2.484151 1.355576 0.000000 5 C 3.850028 2.863303 2.441779 1.433527 0.000000 6 C 5.275450 4.357108 3.676193 2.373713 1.518846 7 H 5.843247 4.973838 4.550892 3.333883 2.156553 8 H 5.455237 4.772147 3.925678 2.634524 2.163042 9 H 5.896846 4.789905 3.935621 2.628326 2.162376 10 H 4.052968 2.819166 2.759709 2.077814 1.097766 11 H 3.375147 2.787537 2.742856 2.082747 1.097611 12 O 3.041760 2.394494 1.212205 2.215356 3.535782 13 H 2.165295 1.095238 2.110438 3.212081 3.696438 14 H 2.191203 1.093215 2.199385 2.634061 2.431971 15 C 1.514653 2.566485 3.887875 4.833691 4.935387 16 C 2.530583 3.587469 4.808107 5.928249 6.211249 17 C 3.821194 4.780364 6.108907 7.182629 7.318679 18 C 4.334074 5.164823 6.612610 7.516263 7.383447 19 C 3.829279 4.517351 5.982293 6.692761 6.351595 20 C 2.545129 3.232080 4.648785 5.327985 5.041297 21 H 2.754861 3.151256 4.454709 4.867558 4.330439 22 H 4.695882 5.244977 6.698863 7.257904 6.718774 23 H 5.420739 6.217852 7.681014 8.573497 8.389135 24 H 4.682842 5.643390 6.897520 8.048040 8.288404 25 H 2.722290 3.763623 4.734855 5.969860 6.493054 26 H 1.099899 2.176225 2.774936 3.399115 3.594927 27 H 1.094285 2.147887 2.657582 3.813645 4.500870 6 7 8 9 10 6 C 0.000000 7 H 1.095585 0.000000 8 H 1.094427 1.778079 0.000000 9 H 1.094406 1.777817 1.773719 0.000000 10 H 2.169461 2.508792 3.079160 2.515163 0.000000 11 H 2.168679 2.509632 2.513762 3.078075 1.778957 12 O 4.576030 5.547656 4.670373 4.688300 3.895315 13 H 5.161006 5.784402 5.666606 5.430944 3.422637 14 H 3.938049 4.349850 4.518666 4.447051 2.132850 15 C 6.397909 6.794639 6.680583 7.062290 4.917363 16 C 7.689545 8.146119 7.947808 8.291202 6.167829 17 C 8.799457 9.148734 9.114621 9.428686 7.169763 18 C 8.819150 9.003080 9.204416 9.511522 7.145986 19 C 7.723904 7.805103 8.140898 8.467985 6.102389 20 C 6.436475 6.607743 6.814313 7.184915 4.892097 21 H 5.631089 5.686906 6.037994 6.438092 4.188471 22 H 7.996773 7.929254 8.459026 8.771884 6.407142 23 H 9.808924 9.936653 10.218146 10.504852 8.103448 24 H 9.778576 10.172585 10.074834 10.371924 8.141872 25 H 7.950309 8.530736 8.139103 8.477879 6.528316 26 H 4.872892 5.388491 4.893057 5.638103 4.033929 27 H 5.856624 6.555517 5.925630 6.386661 4.792896 11 12 13 14 15 11 H 0.000000 12 O 3.870809 0.000000 13 H 3.785343 2.623410 0.000000 14 H 2.278704 3.290674 1.763469 0.000000 15 C 4.349567 4.424883 2.788845 2.835964 0.000000 16 C 5.696116 5.065346 3.474595 4.046342 1.400711 17 C 6.750319 6.423157 4.586627 5.051797 2.435288 18 C 6.731399 7.143531 5.081479 5.141262 2.819485 19 C 5.639599 6.711303 4.641213 4.254284 2.434805 20 C 4.328716 5.427190 3.548286 2.997522 1.402486 21 H 3.542329 5.407703 3.694019 2.614858 2.160202 22 H 5.972126 7.533498 5.423798 4.788476 3.414988 23 H 7.728057 8.209629 6.084491 6.145086 3.906154 24 H 7.758697 7.068890 5.337504 6.012102 3.414697 25 H 6.079659 4.725763 3.550224 4.465586 2.152591 26 H 2.897883 3.396698 3.071318 2.544200 2.154598 27 H 4.155132 2.712121 2.486122 3.066267 2.149226 16 17 18 19 20 16 C 0.000000 17 C 1.396166 0.000000 18 C 2.418747 1.395012 0.000000 19 C 2.782330 2.410851 1.396615 0.000000 20 C 2.404590 2.783334 2.419321 1.394565 0.000000 21 H 3.395405 3.871489 3.399689 2.147181 1.088295 22 H 3.869339 3.398363 2.157443 1.087043 2.151822 23 H 3.405308 2.158129 1.086670 2.158628 3.404867 24 H 2.152858 1.086910 2.156687 3.398998 3.870210 25 H 1.087688 2.153099 3.401686 3.870008 3.391766 26 H 3.273381 4.468448 4.821982 4.143391 2.816996 27 H 2.607143 3.999747 4.811332 4.580333 3.432038 21 22 23 24 25 21 H 0.000000 22 H 2.464836 0.000000 23 H 4.295837 2.488780 0.000000 24 H 4.958377 4.301185 2.489798 0.000000 25 H 4.297108 4.957024 4.300523 2.473273 0.000000 26 H 2.737851 4.881675 5.887880 5.368271 3.526612 27 H 3.799553 5.539251 5.876847 4.667311 2.342476 26 27 26 H 0.000000 27 H 1.754203 0.000000 Stoichiometry C11H14O2 Framework group C1[X(C11H14O2)] Deg. of freedom 75 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 0.254603 0.650764 0.616383 2 6 0 -0.738657 0.464763 -0.557899 3 6 0 -2.076125 1.112163 -0.219925 4 8 0 -3.161775 0.323109 -0.029283 5 6 0 -3.091763 -1.105998 -0.117330 6 6 0 -4.479538 -1.638468 0.194841 7 1 0 -4.485236 -2.732410 0.135134 8 1 0 -4.789415 -1.342861 1.201997 9 1 0 -5.212002 -1.247190 -0.517988 10 1 0 -2.776468 -1.398208 -1.127425 11 1 0 -2.353781 -1.491109 0.598087 12 8 0 -2.190351 2.312902 -0.099021 13 1 0 -0.352633 0.998937 -1.432651 14 1 0 -0.824935 -0.590165 -0.831396 15 6 0 1.657286 0.166747 0.312439 16 6 0 2.713515 1.079813 0.199831 17 6 0 4.013355 0.648502 -0.071588 18 6 0 4.280173 -0.710987 -0.234864 19 6 0 3.237874 -1.633672 -0.121741 20 6 0 1.941620 -1.196971 0.149979 21 1 0 1.143719 -1.930533 0.248094 22 1 0 3.434990 -2.695976 -0.241389 23 1 0 5.290756 -1.050256 -0.445741 24 1 0 4.816024 1.376560 -0.155414 25 1 0 2.513373 2.141751 0.323503 26 1 0 -0.135467 0.136876 1.507193 27 1 0 0.274036 1.716564 0.863671 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7389527 0.3291180 0.2836112 Standard basis: 6-31G(d) (6D, 7F) There are 223 symmetry adapted cartesian basis functions of A symmetry. There are 223 symmetry adapted basis functions of A symmetry. 223 basis functions, 420 primitive gaussians, 223 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 739.1646354269 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 223 RedAO= T EigKep= 4.65D-04 NBF= 223 NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 223 Lowest energy guess from the checkpoint file: "/scratch/webmo-5066/608903/Gau-4793.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999972 -0.006342 0.000264 -0.003861 Ang= -0.85 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000448 0.000064 -0.000725 Ang= -0.10 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -578.056234108 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0095 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 0.001074752 -0.000284040 -0.000565786 2 6 -0.001485174 0.001920943 -0.000844929 3 6 -0.000051607 0.004387065 -0.001511381 4 8 0.004352874 0.001782551 -0.000276181 5 6 -0.000884207 -0.001628891 0.001610637 6 6 -0.000179523 -0.000760587 0.000252017 7 1 -0.000002706 0.000032127 -0.000038353 8 1 -0.000200493 0.000166944 -0.000062472 9 1 -0.000184894 0.000134050 -0.000175999 10 1 0.000612774 -0.001443048 0.000409927 11 1 0.000279424 -0.000368904 0.000371901 12 8 -0.002679546 -0.005287550 0.001563928 13 1 -0.000331572 -0.000028221 -0.000313097 14 1 0.000044506 0.001194593 -0.001491513 15 6 -0.000128860 0.000011560 -0.000765852 16 6 -0.000066752 0.000646132 0.000859883 17 6 -0.000173852 0.000114063 0.000204778 18 6 0.000155807 0.000040456 0.000060030 19 6 -0.000147764 0.000032987 0.000146586 20 6 0.000290847 -0.000596690 0.000021472 21 1 0.000426462 0.000042594 0.000194593 22 1 0.000009240 0.000011417 -0.000041591 23 1 0.000026421 -0.000007068 -0.000048340 24 1 0.000004690 -0.000051808 -0.000072736 25 1 0.000046924 -0.000084088 -0.000200680 26 1 -0.000840693 -0.000141978 0.000856424 27 1 0.000032924 0.000165392 -0.000143267 ------------------------------------------------------------------- Cartesian Forces: Max 0.005287550 RMS 0.001151190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008048105 RMS 0.001358378 Search for a local minimum. Step number 5 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 5 DE= -8.67D-04 DEPred=-1.67D-03 R= 5.20D-01 TightC=F SS= 1.41D+00 RLast= 4.93D-01 DXNew= 6.6721D-01 1.4795D+00 Trust test= 5.20D-01 RLast= 4.93D-01 DXMaxT set to 6.67D-01 ITU= 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00185 0.00237 0.00238 0.00239 0.00368 Eigenvalues --- 0.00398 0.01140 0.01760 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01767 Eigenvalues --- 0.03803 0.04088 0.04664 0.05234 0.05288 Eigenvalues --- 0.05510 0.05526 0.05560 0.05638 0.08914 Eigenvalues --- 0.09346 0.10918 0.12604 0.12897 0.13450 Eigenvalues --- 0.15865 0.15973 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16032 0.21690 0.21808 Eigenvalues --- 0.21999 0.22008 0.22059 0.22239 0.23683 Eigenvalues --- 0.24792 0.25049 0.27936 0.28514 0.28518 Eigenvalues --- 0.28643 0.30288 0.32342 0.34571 0.34768 Eigenvalues --- 0.34803 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34823 0.34864 0.38216 0.38524 0.40685 Eigenvalues --- 0.41783 0.41790 0.41848 0.43672 0.87815 RFO step: Lambda=-6.97300148D-04 EMin= 1.85378340D-03 Quartic linear search produced a step of -0.21045. Iteration 1 RMS(Cart)= 0.09436853 RMS(Int)= 0.00269028 Iteration 2 RMS(Cart)= 0.00448703 RMS(Int)= 0.00001729 Iteration 3 RMS(Cart)= 0.00000874 RMS(Int)= 0.00001678 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92761 -0.00055 -0.00035 -0.00094 -0.00129 2.92633 R2 2.86228 -0.00052 0.00203 -0.00303 -0.00100 2.86128 R3 2.07851 -0.00048 -0.00050 -0.00062 -0.00112 2.07738 R4 2.06790 0.00019 -0.00020 0.00043 0.00023 2.06813 R5 2.87969 0.00159 -0.00033 0.00470 0.00437 2.88406 R6 2.06970 0.00001 -0.00051 0.00061 0.00011 2.06981 R7 2.06588 -0.00154 -0.00173 -0.00007 -0.00181 2.06407 R8 2.56167 0.00408 0.00322 0.01145 0.01467 2.57633 R9 2.29073 -0.00601 -0.00463 0.00475 0.00012 2.29086 R10 2.70897 0.00393 0.00340 0.00560 0.00900 2.71797 R11 2.87020 -0.00007 0.00039 0.00003 0.00042 2.87062 R12 2.07448 -0.00062 -0.00069 -0.00042 -0.00110 2.07337 R13 2.07418 -0.00027 -0.00037 -0.00030 -0.00067 2.07351 R14 2.07036 -0.00003 0.00019 -0.00079 -0.00060 2.06975 R15 2.06817 -0.00016 -0.00021 -0.00014 -0.00035 2.06782 R16 2.06813 -0.00016 -0.00021 -0.00015 -0.00035 2.06777 R17 2.64696 -0.00004 -0.00068 0.00170 0.00103 2.64799 R18 2.65031 -0.00023 -0.00077 0.00168 0.00092 2.65123 R19 2.63837 0.00005 -0.00054 0.00197 0.00142 2.63980 R20 2.05543 0.00001 -0.00013 0.00022 0.00009 2.05552 R21 2.63619 0.00011 -0.00071 0.00229 0.00157 2.63776 R22 2.05396 -0.00000 -0.00005 0.00012 0.00007 2.05404 R23 2.63922 0.00015 -0.00068 0.00216 0.00147 2.64069 R24 2.05351 -0.00001 -0.00003 0.00010 0.00007 2.05358 R25 2.63535 -0.00001 -0.00050 0.00190 0.00140 2.63674 R26 2.05421 -0.00002 -0.00006 0.00011 0.00005 2.05426 R27 2.05658 0.00017 -0.00027 0.00066 0.00040 2.05697 A1 1.98588 -0.00213 -0.00098 -0.00863 -0.00962 1.97627 A2 1.90755 0.00037 -0.00092 0.00029 -0.00065 1.90690 A3 1.87508 0.00060 0.00123 0.00160 0.00284 1.87792 A4 1.91946 0.00049 -0.00116 0.00008 -0.00110 1.91836 A5 1.91786 0.00075 -0.00117 0.00544 0.00427 1.92213 A6 1.85285 0.00008 0.00334 0.00196 0.00530 1.85814 A7 1.92154 0.00008 -0.00183 0.00333 0.00150 1.92303 A8 1.89743 -0.00025 -0.00013 -0.00118 -0.00132 1.89611 A9 1.93487 -0.00080 -0.00157 -0.00319 -0.00477 1.93010 A10 1.85384 0.00019 0.00098 0.00334 0.00433 1.85816 A11 1.97815 0.00075 0.00142 -0.00076 0.00067 1.97882 A12 1.87407 0.00003 0.00127 -0.00143 -0.00016 1.87391 A13 2.07924 0.00805 0.00757 0.00859 0.01616 2.09540 A14 2.12427 -0.00271 -0.00035 -0.00651 -0.00687 2.11740 A15 2.07954 -0.00534 -0.00726 -0.00256 -0.00983 2.06971 A16 2.13239 0.00686 0.00466 0.00549 0.01016 2.14254 A17 1.86737 0.00018 -0.00029 0.00155 0.00126 1.86864 A18 1.91336 0.00099 0.00232 0.00376 0.00609 1.91945 A19 1.92046 0.00014 0.00044 -0.00038 0.00007 1.92053 A20 1.93717 -0.00116 -0.00250 -0.00181 -0.00432 1.93284 A21 1.93624 -0.00058 -0.00200 -0.00147 -0.00347 1.93277 A22 1.88939 0.00045 0.00201 -0.00153 0.00048 1.88987 A23 1.92154 0.00007 0.00037 -0.00172 -0.00135 1.92019 A24 1.93174 -0.00026 -0.00090 0.00005 -0.00085 1.93089 A25 1.93084 -0.00029 -0.00096 0.00006 -0.00089 1.92994 A26 1.89481 0.00012 0.00048 0.00049 0.00097 1.89578 A27 1.89443 0.00014 0.00057 0.00048 0.00105 1.89548 A28 1.88950 0.00024 0.00048 0.00070 0.00118 1.89068 A29 2.10151 0.00100 -0.00114 0.00440 0.00319 2.10470 A30 2.11966 -0.00161 0.00060 -0.00587 -0.00534 2.11431 A31 2.06196 0.00061 0.00055 0.00167 0.00218 2.06414 A32 2.11331 -0.00042 -0.00024 -0.00141 -0.00163 2.11168 A33 2.08120 0.00024 0.00023 0.00069 0.00091 2.08212 A34 2.08866 0.00018 0.00001 0.00072 0.00072 2.08939 A35 2.09657 -0.00003 -0.00013 0.00019 0.00006 2.09663 A36 2.08932 0.00004 0.00034 -0.00028 0.00006 2.08938 A37 2.09730 -0.00001 -0.00021 0.00009 -0.00012 2.09717 A38 2.08474 0.00022 0.00021 0.00070 0.00091 2.08564 A39 2.10000 -0.00013 -0.00018 -0.00033 -0.00051 2.09949 A40 2.09845 -0.00009 -0.00003 -0.00037 -0.00040 2.09805 A41 2.09739 -0.00016 0.00008 -0.00074 -0.00066 2.09674 A42 2.09599 0.00006 -0.00019 0.00036 0.00017 2.09615 A43 2.08980 0.00010 0.00012 0.00037 0.00049 2.09029 A44 2.11239 -0.00022 -0.00046 -0.00041 -0.00085 2.11154 A45 2.09017 -0.00033 0.00048 -0.00222 -0.00175 2.08841 A46 2.08056 0.00056 -0.00001 0.00265 0.00263 2.08319 D1 -3.03512 -0.00013 -0.00513 -0.00415 -0.00928 -3.04439 D2 -1.01102 0.00000 -0.00504 0.00104 -0.00401 -1.01503 D3 1.04513 -0.00058 -0.00450 -0.00328 -0.00777 1.03737 D4 1.09509 0.00047 -0.00226 0.00164 -0.00062 1.09447 D5 3.11918 0.00060 -0.00217 0.00683 0.00465 3.12383 D6 -1.10784 0.00002 -0.00162 0.00251 0.00089 -1.10696 D7 -0.90808 -0.00012 -0.00638 -0.00166 -0.00804 -0.91612 D8 1.11601 0.00001 -0.00629 0.00353 -0.00276 1.11325 D9 -3.11102 -0.00057 -0.00574 -0.00079 -0.00653 -3.11754 D10 1.95617 -0.00032 0.04072 -0.16885 -0.12812 1.82805 D11 -1.19715 0.00002 0.04092 -0.14898 -0.10808 -1.30524 D12 -2.18054 -0.00100 0.03797 -0.17461 -0.13663 -2.31717 D13 0.94932 -0.00066 0.03816 -0.15474 -0.11659 0.83273 D14 -0.14699 -0.00018 0.04065 -0.16899 -0.12832 -0.27531 D15 2.98287 0.00016 0.04085 -0.14912 -0.10828 2.87459 D16 -1.95765 0.00028 0.00054 -0.00125 -0.00068 -1.95833 D17 1.16589 -0.00015 0.01000 -0.03273 -0.02275 1.14314 D18 2.27423 0.00043 0.00110 -0.00346 -0.00235 2.27188 D19 -0.88542 -0.00001 0.01055 -0.03494 -0.02442 -0.90984 D20 0.22066 -0.00015 -0.00190 -0.00343 -0.00530 0.21536 D21 -2.93899 -0.00059 0.00755 -0.03491 -0.02737 -2.96636 D22 0.01484 -0.00051 -0.00874 -0.03965 -0.04832 -0.03348 D23 -3.10917 -0.00011 -0.01785 -0.00894 -0.02687 -3.13603 D24 3.11193 -0.00030 -0.00555 -0.04352 -0.04908 3.06285 D25 -1.06914 -0.00103 -0.00743 -0.04266 -0.05008 -1.11922 D26 1.00690 0.00021 -0.00322 -0.04247 -0.04569 0.96121 D27 3.13520 0.00024 0.00130 0.00135 0.00265 3.13785 D28 -1.05304 0.00027 0.00156 0.00088 0.00244 -1.05060 D29 1.04131 0.00021 0.00096 0.00182 0.00278 1.04409 D30 1.04834 -0.00040 0.00008 -0.00313 -0.00305 1.04530 D31 -3.13990 -0.00038 0.00034 -0.00360 -0.00325 3.14003 D32 -1.04555 -0.00043 -0.00026 -0.00266 -0.00291 -1.04846 D33 -1.05304 0.00018 0.00052 0.00100 0.00152 -1.05152 D34 1.04191 0.00021 0.00078 0.00053 0.00131 1.04322 D35 3.13626 0.00015 0.00018 0.00148 0.00165 3.13791 D36 3.13449 0.00026 -0.00072 0.01582 0.01516 -3.13354 D37 -0.01038 0.00033 -0.00006 0.01764 0.01763 0.00725 D38 0.00425 -0.00005 -0.00090 -0.00335 -0.00427 -0.00002 D39 -3.14062 0.00002 -0.00025 -0.00153 -0.00179 3.14077 D40 -3.13477 -0.00029 0.00049 -0.01587 -0.01534 3.13307 D41 -0.00582 -0.00020 0.00154 -0.01448 -0.01292 -0.01873 D42 -0.00465 0.00004 0.00067 0.00358 0.00425 -0.00040 D43 3.12430 0.00014 0.00172 0.00497 0.00668 3.13098 D44 -0.00083 0.00002 0.00062 0.00061 0.00124 0.00042 D45 3.14038 0.00008 0.00015 0.00365 0.00380 -3.13901 D46 -3.13913 -0.00005 -0.00004 -0.00122 -0.00124 -3.14037 D47 0.00207 0.00001 -0.00051 0.00182 0.00132 0.00339 D48 -0.00229 0.00003 -0.00008 0.00198 0.00190 -0.00039 D49 -3.14110 0.00004 -0.00058 0.00244 0.00186 -3.13924 D50 3.13970 -0.00004 0.00040 -0.00107 -0.00067 3.13903 D51 0.00089 -0.00003 -0.00011 -0.00061 -0.00071 0.00018 D52 0.00188 -0.00004 -0.00016 -0.00175 -0.00191 -0.00003 D53 -3.13549 -0.00002 -0.00060 -0.00097 -0.00157 -3.13706 D54 3.14069 -0.00005 0.00034 -0.00221 -0.00187 3.13882 D55 0.00332 -0.00003 -0.00010 -0.00143 -0.00152 0.00179 D56 0.00165 -0.00000 -0.00015 -0.00107 -0.00121 0.00043 D57 -3.12738 -0.00009 -0.00119 -0.00242 -0.00360 -3.13098 D58 3.13904 -0.00001 0.00030 -0.00186 -0.00156 3.13748 D59 0.01001 -0.00010 -0.00075 -0.00320 -0.00395 0.00606 Item Value Threshold Converged? Maximum Force 0.008048 0.000450 NO RMS Force 0.001358 0.000300 NO Maximum Displacement 0.357405 0.001800 NO RMS Displacement 0.094941 0.001200 NO Predicted change in Energy=-4.560806D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091599 -0.272441 -0.043781 2 6 0 0.020931 -0.139654 1.494951 3 6 0 1.486879 -0.156928 1.919123 4 8 0 1.979034 -1.209494 2.632268 5 6 0 1.161194 -2.315824 3.051612 6 6 0 2.082902 -3.325978 3.713135 7 1 0 1.506054 -4.191555 4.056108 8 1 0 2.845568 -3.671327 3.008549 9 1 0 2.587771 -2.879239 4.575020 10 1 0 0.394690 -1.969467 3.756109 11 1 0 0.656283 -2.759997 2.184582 12 8 0 2.245747 0.732907 1.599893 13 1 0 -0.376730 0.836692 1.792075 14 1 0 -0.582933 -0.902453 1.991455 15 6 0 -1.510111 -0.128910 -0.553485 16 6 0 -1.922804 1.048285 -1.191778 17 6 0 -3.232064 1.193360 -1.656724 18 6 0 -4.153712 0.158510 -1.489321 19 6 0 -3.755979 -1.021130 -0.854526 20 6 0 -2.446829 -1.160885 -0.392500 21 1 0 -2.147867 -2.089018 0.091269 22 1 0 -4.464542 -1.834939 -0.722737 23 1 0 -5.172304 0.267665 -1.851931 24 1 0 -3.529235 2.114635 -2.151093 25 1 0 -1.210444 1.859467 -1.324788 26 1 0 0.321842 -1.242263 -0.355202 27 1 0 0.548369 0.495179 -0.489796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548545 0.000000 3 C 2.521493 1.526179 0.000000 4 O 3.510958 2.504439 1.363337 0.000000 5 C 3.914890 2.908454 2.459559 1.438290 0.000000 6 C 5.307256 4.395990 3.690068 2.378775 1.519069 7 H 5.892456 5.018268 4.565664 3.338221 2.155530 8 H 5.431030 4.768885 3.922229 2.636871 2.162489 9 H 5.942032 4.856008 3.959385 2.633039 2.161789 10 H 4.189933 2.932703 2.802266 2.085839 1.097181 11 H 3.422406 2.783066 2.745237 2.086661 1.097254 12 O 3.029121 2.392108 1.212269 2.215820 3.546619 13 H 2.163757 1.095294 2.115764 3.231474 3.726929 14 H 2.186437 1.092259 2.201173 2.658683 2.482646 15 C 1.514125 2.557400 3.885424 4.846733 4.991512 16 C 2.532889 3.522473 4.770344 5.911450 6.231744 17 C 3.822654 4.721437 6.072758 7.164127 7.333725 18 C 4.333136 5.140275 6.597974 7.514620 7.415567 19 C 3.826947 4.534544 5.993958 6.714432 6.411922 20 C 2.541269 3.270355 4.671786 5.360956 5.119924 21 H 2.747076 3.236360 4.503931 4.925601 4.445779 22 H 4.693081 5.283143 6.724177 7.291565 6.791602 23 H 5.419842 6.191706 7.664584 8.569229 8.416196 24 H 4.685748 5.565890 6.847485 8.016945 8.288379 25 H 2.727238 3.669292 4.675934 5.937137 6.496969 26 H 1.099305 2.174709 2.776296 3.416480 3.669255 27 H 1.094408 2.149518 2.666259 3.834058 4.562769 6 7 8 9 10 6 C 0.000000 7 H 1.095266 0.000000 8 H 1.094242 1.778290 0.000000 9 H 1.094218 1.778076 1.774175 0.000000 10 H 2.166109 2.502559 3.076032 2.511554 0.000000 11 H 2.166115 2.504811 2.510460 3.075558 1.778501 12 O 4.578959 5.552519 4.662765 4.692117 3.921544 13 H 5.202700 5.827005 5.673204 5.508284 3.510990 14 H 3.993037 4.409632 4.522805 4.542671 2.282164 15 C 6.429233 6.844756 6.648966 7.117479 5.058510 16 C 7.696625 8.170269 7.915482 8.308230 6.241730 17 C 8.803902 9.169707 9.075658 9.449401 7.242623 18 C 8.837566 9.039237 9.159061 9.563040 7.261597 19 C 7.763272 7.864790 8.094894 8.554280 6.275775 20 C 6.485548 6.678350 6.773398 7.278474 5.093034 21 H 5.705032 5.787205 5.995716 6.569226 4.462056 22 H 8.047930 8.002438 8.410262 8.882111 6.609863 23 H 9.824575 9.969456 10.169867 10.555921 8.212570 24 H 9.771670 10.180938 10.036801 10.372903 8.183649 25 H 7.944536 8.540976 8.112874 8.466966 6.561457 26 H 4.898426 5.436942 4.856374 5.667558 4.175765 27 H 5.883934 6.599082 5.905533 6.418584 4.911803 11 12 13 14 15 11 H 0.000000 12 O 3.881834 0.000000 13 H 3.762625 2.631556 0.000000 14 H 2.241300 3.290768 1.762639 0.000000 15 C 4.371830 4.414321 2.778235 2.816868 0.000000 16 C 5.705656 5.026898 3.367268 3.966560 1.401257 17 C 6.745659 6.389365 4.491588 4.971874 2.435294 18 C 6.719472 7.129253 5.049068 5.098225 2.819047 19 C 5.632752 6.717256 4.677107 4.264025 2.435284 20 C 4.339103 5.438414 3.612201 3.037126 1.402972 21 H 3.563064 5.435351 3.819613 2.732702 2.159737 22 H 5.960795 7.550922 5.492914 4.827344 3.415823 23 H 7.709255 8.195061 6.049803 6.099436 3.905752 24 H 7.751043 7.023495 5.207687 5.911363 3.415070 25 H 6.094243 4.665635 3.384669 4.361128 2.153683 26 H 2.977561 3.380104 3.069341 2.537891 2.152887 27 H 4.214276 2.702666 2.485835 3.064282 2.151948 16 17 18 19 20 16 C 0.000000 17 C 1.396919 0.000000 18 C 2.420161 1.395841 0.000000 19 C 2.785094 2.412877 1.397393 0.000000 20 C 2.407048 2.785198 2.420180 1.395304 0.000000 21 H 3.396989 3.873625 3.401920 2.149637 1.088504 22 H 3.872133 3.400284 2.158265 1.087067 2.152805 23 H 3.406526 2.158599 1.086707 2.159117 3.405718 24 H 2.153603 1.086949 2.157391 3.400811 3.872116 25 H 1.087734 2.154258 3.403403 3.872821 3.394163 26 H 3.314349 4.500719 4.824829 4.114226 2.770118 27 H 2.627813 4.017568 4.818917 4.578169 3.423920 21 22 23 24 25 21 H 0.000000 22 H 2.468632 0.000000 23 H 4.298512 2.489368 0.000000 24 H 4.960550 4.302805 2.490074 0.000000 25 H 4.298199 4.959865 4.302099 2.474810 0.000000 26 H 2.648734 4.836923 5.891157 5.415236 3.592872 27 H 3.779603 5.532900 5.885004 4.691417 2.377376 26 27 26 H 0.000000 27 H 1.757309 0.000000 Stoichiometry C11H14O2 Framework group C1[X(C11H14O2)] Deg. of freedom 75 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 0.264405 0.639185 0.658427 2 6 0 -0.714546 0.488932 -0.531981 3 6 0 -2.063627 1.113185 -0.186275 4 8 0 -3.163100 0.321734 -0.033139 5 6 0 -3.128585 -1.103558 -0.222952 6 6 0 -4.503015 -1.635683 0.144956 7 1 0 -4.531759 -2.722657 0.013545 8 1 0 -4.739965 -1.403427 1.187683 9 1 0 -5.272092 -1.186748 -0.490884 10 1 0 -2.888446 -1.336848 -1.267805 11 1 0 -2.355619 -1.549285 0.415653 12 8 0 -2.177268 2.305922 -0.001723 13 1 0 -0.319964 1.054101 -1.383191 14 1 0 -0.786935 -0.556459 -0.840115 15 6 0 1.666432 0.162631 0.342529 16 6 0 2.697330 1.083129 0.111330 17 6 0 3.991651 0.652770 -0.190179 18 6 0 4.276490 -0.711593 -0.266039 19 6 0 3.258103 -1.640845 -0.037817 20 6 0 1.967162 -1.205449 0.263469 21 1 0 1.185775 -1.940260 0.448748 22 1 0 3.469987 -2.705773 -0.090241 23 1 0 5.282933 -1.049357 -0.498245 24 1 0 4.776173 1.384874 -0.363399 25 1 0 2.482618 2.147976 0.167602 26 1 0 -0.131330 0.090296 1.524790 27 1 0 0.280778 1.696101 0.941958 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7293576 0.3279636 0.2829432 Standard basis: 6-31G(d) (6D, 7F) There are 223 symmetry adapted cartesian basis functions of A symmetry. There are 223 symmetry adapted basis functions of A symmetry. 223 basis functions, 420 primitive gaussians, 223 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 738.0249808509 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 223 RedAO= T EigKep= 4.68D-04 NBF= 223 NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 223 Initial guess from the checkpoint file: "/scratch/webmo-5066/608903/Gau-4793.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003176 -0.000198 0.000383 Ang= -0.37 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -578.056695798 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0096 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 0.000974926 -0.000639176 -0.001151930 2 6 0.000149853 0.000485321 0.001284925 3 6 0.003053618 0.001545001 -0.001742440 4 8 -0.000248407 0.003396851 -0.001136974 5 6 -0.000256416 -0.000153470 -0.000717910 6 6 0.000029080 0.000122263 0.000027189 7 1 -0.000073289 -0.000129359 0.000077982 8 1 -0.000049186 0.000064099 -0.000018212 9 1 -0.000029831 0.000014400 -0.000046675 10 1 0.000007262 0.000235385 -0.000048861 11 1 0.000243635 -0.000298990 0.000285772 12 8 -0.003340476 -0.004966869 0.002422403 13 1 0.000060940 -0.000077899 0.000066245 14 1 -0.000278139 0.000087618 -0.000422098 15 6 -0.000674208 0.000214624 0.000006120 16 6 -0.000628963 -0.000097071 0.000575114 17 6 0.000202565 -0.000443863 0.000406753 18 6 0.000670139 -0.000118449 0.000334924 19 6 0.000264539 0.000513948 -0.000020469 20 6 -0.000065783 0.000164014 -0.000449450 21 1 0.000357453 0.000070446 -0.000006816 22 1 0.000019986 0.000047398 -0.000061860 23 1 0.000049722 0.000006138 -0.000018749 24 1 -0.000017916 -0.000065771 -0.000019927 25 1 0.000069069 -0.000084096 -0.000214813 26 1 -0.000526654 0.000095774 0.000640490 27 1 0.000036479 0.000011733 -0.000050734 ------------------------------------------------------------------- Cartesian Forces: Max 0.004966869 RMS 0.000986617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006374660 RMS 0.000723427 Search for a local minimum. Step number 6 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -4.62D-04 DEPred=-4.56D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.21D-01 DXNew= 1.1221D+00 9.6344D-01 Trust test= 1.01D+00 RLast= 3.21D-01 DXMaxT set to 9.63D-01 ITU= 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00130 0.00237 0.00238 0.00239 0.00367 Eigenvalues --- 0.00529 0.01125 0.01749 0.01764 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01766 Eigenvalues --- 0.03840 0.04120 0.04904 0.05193 0.05238 Eigenvalues --- 0.05517 0.05534 0.05573 0.05665 0.08868 Eigenvalues --- 0.09249 0.10857 0.12586 0.12831 0.13496 Eigenvalues --- 0.15870 0.15941 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16012 0.20873 0.21851 Eigenvalues --- 0.21999 0.22003 0.22065 0.22411 0.23693 Eigenvalues --- 0.24626 0.25077 0.27990 0.28435 0.28519 Eigenvalues --- 0.28632 0.29727 0.32371 0.34672 0.34776 Eigenvalues --- 0.34796 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34823 0.34882 0.38229 0.38550 0.41742 Eigenvalues --- 0.41783 0.41790 0.42684 0.48145 0.81995 RFO step: Lambda=-6.31068639D-04 EMin= 1.30165050D-03 Quartic linear search produced a step of 0.16976. Iteration 1 RMS(Cart)= 0.13599646 RMS(Int)= 0.00511621 Iteration 2 RMS(Cart)= 0.00839202 RMS(Int)= 0.00003626 Iteration 3 RMS(Cart)= 0.00002493 RMS(Int)= 0.00003346 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92633 0.00001 -0.00022 -0.00080 -0.00102 2.92530 R2 2.86128 -0.00039 -0.00017 -0.00357 -0.00374 2.85754 R3 2.07738 -0.00046 -0.00019 -0.00176 -0.00195 2.07543 R4 2.06813 0.00005 0.00004 0.00052 0.00056 2.06869 R5 2.88406 -0.00088 0.00074 -0.00032 0.00043 2.88449 R6 2.06981 -0.00007 0.00002 0.00006 0.00008 2.06988 R7 2.06407 -0.00010 -0.00031 -0.00099 -0.00130 2.06277 R8 2.57633 -0.00347 0.00249 -0.00744 -0.00495 2.57138 R9 2.29086 -0.00637 0.00002 -0.00833 -0.00831 2.28254 R10 2.71797 0.00006 0.00153 0.00382 0.00534 2.72332 R11 2.87062 -0.00010 0.00007 -0.00030 -0.00023 2.87039 R12 2.07337 0.00004 -0.00019 -0.00024 -0.00043 2.07294 R13 2.07351 -0.00022 -0.00011 -0.00081 -0.00092 2.07259 R14 2.06975 0.00017 -0.00010 0.00032 0.00022 2.06997 R15 2.06782 -0.00004 -0.00006 -0.00026 -0.00032 2.06750 R16 2.06777 -0.00004 -0.00006 -0.00027 -0.00033 2.06745 R17 2.64799 -0.00060 0.00018 -0.00045 -0.00026 2.64773 R18 2.65123 -0.00082 0.00016 -0.00131 -0.00114 2.65009 R19 2.63980 -0.00071 0.00024 -0.00073 -0.00049 2.63930 R20 2.05552 0.00001 0.00001 0.00025 0.00026 2.05578 R21 2.63776 -0.00057 0.00027 -0.00011 0.00014 2.63789 R22 2.05404 -0.00004 0.00001 0.00001 0.00002 2.05406 R23 2.64069 -0.00066 0.00025 -0.00033 -0.00009 2.64060 R24 2.05358 -0.00004 0.00001 0.00001 0.00002 2.05360 R25 2.63674 -0.00062 0.00024 -0.00061 -0.00037 2.63637 R26 2.05426 -0.00006 0.00001 -0.00005 -0.00004 2.05422 R27 2.05697 0.00004 0.00007 0.00067 0.00074 2.05771 A1 1.97627 -0.00172 -0.00163 -0.01528 -0.01695 1.95931 A2 1.90690 0.00034 -0.00011 -0.00205 -0.00225 1.90465 A3 1.87792 0.00042 0.00048 0.00393 0.00445 1.88237 A4 1.91836 0.00047 -0.00019 -0.00041 -0.00072 1.91764 A5 1.92213 0.00062 0.00073 0.00768 0.00842 1.93056 A6 1.85814 -0.00002 0.00090 0.00757 0.00845 1.86659 A7 1.92303 -0.00005 0.00025 0.00126 0.00151 1.92455 A8 1.89611 0.00015 -0.00022 -0.00054 -0.00077 1.89534 A9 1.93010 -0.00038 -0.00081 -0.00664 -0.00745 1.92265 A10 1.85816 -0.00009 0.00073 0.00119 0.00192 1.86008 A11 1.97882 0.00039 0.00011 0.00582 0.00593 1.98476 A12 1.87391 -0.00001 -0.00003 -0.00104 -0.00110 1.87281 A13 2.09540 0.00082 0.00274 0.01170 0.01437 2.10977 A14 2.11740 0.00072 -0.00117 -0.00210 -0.00333 2.11407 A15 2.06971 -0.00152 -0.00167 -0.00879 -0.01053 2.05918 A16 2.14254 -0.00037 0.00172 0.00848 0.01020 2.15275 A17 1.86864 -0.00006 0.00021 0.00151 0.00173 1.87036 A18 1.91945 -0.00018 0.00103 0.00063 0.00167 1.92112 A19 1.92053 0.00032 0.00001 0.00462 0.00463 1.92516 A20 1.93284 0.00009 -0.00073 -0.00301 -0.00375 1.92909 A21 1.93277 -0.00025 -0.00059 -0.00373 -0.00433 1.92845 A22 1.88987 0.00010 0.00008 0.00006 0.00012 1.88999 A23 1.92019 0.00006 -0.00023 0.00134 0.00111 1.92130 A24 1.93089 -0.00010 -0.00014 -0.00126 -0.00140 1.92949 A25 1.92994 -0.00004 -0.00015 -0.00095 -0.00110 1.92884 A26 1.89578 0.00003 0.00016 0.00045 0.00061 1.89639 A27 1.89548 0.00000 0.00018 0.00020 0.00037 1.89585 A28 1.89068 0.00005 0.00020 0.00026 0.00046 1.89113 A29 2.10470 0.00058 0.00054 0.00496 0.00536 2.11006 A30 2.11431 -0.00087 -0.00091 -0.00731 -0.00836 2.10596 A31 2.06414 0.00029 0.00037 0.00219 0.00250 2.06664 A32 2.11168 -0.00022 -0.00028 -0.00175 -0.00200 2.10968 A33 2.08212 0.00011 0.00016 0.00097 0.00110 2.08322 A34 2.08939 0.00011 0.00012 0.00079 0.00089 2.09028 A35 2.09663 -0.00001 0.00001 0.00003 0.00004 2.09667 A36 2.08938 0.00005 0.00001 0.00012 0.00012 2.08950 A37 2.09717 -0.00004 -0.00002 -0.00015 -0.00018 2.09699 A38 2.08564 0.00014 0.00015 0.00107 0.00121 2.08685 A39 2.09949 -0.00009 -0.00009 -0.00070 -0.00078 2.09871 A40 2.09805 -0.00005 -0.00007 -0.00038 -0.00044 2.09761 A41 2.09674 -0.00012 -0.00011 -0.00094 -0.00105 2.09568 A42 2.09615 0.00002 0.00003 0.00030 0.00032 2.09648 A43 2.09029 0.00010 0.00008 0.00064 0.00073 2.09101 A44 2.11154 -0.00008 -0.00014 -0.00059 -0.00070 2.11084 A45 2.08841 -0.00033 -0.00030 -0.00358 -0.00390 2.08452 A46 2.08319 0.00040 0.00045 0.00419 0.00462 2.08781 D1 -3.04439 -0.00004 -0.00157 -0.01452 -0.01607 -3.06046 D2 -1.01503 -0.00009 -0.00068 -0.01270 -0.01336 -1.02839 D3 1.03737 -0.00023 -0.00132 -0.01812 -0.01941 1.01795 D4 1.09447 0.00030 -0.00011 -0.00189 -0.00202 1.09245 D5 3.12383 0.00025 0.00079 -0.00007 0.00069 3.12452 D6 -1.10696 0.00011 0.00015 -0.00549 -0.00536 -1.11232 D7 -0.91612 -0.00007 -0.00136 -0.01185 -0.01321 -0.92933 D8 1.11325 -0.00012 -0.00047 -0.01003 -0.01051 1.10274 D9 -3.11754 -0.00026 -0.00111 -0.01545 -0.01655 -3.13410 D10 1.82805 -0.00025 -0.02175 -0.15522 -0.17698 1.65107 D11 -1.30524 -0.00012 -0.01835 -0.13138 -0.14978 -1.45501 D12 -2.31717 -0.00068 -0.02319 -0.16891 -0.19208 -2.50925 D13 0.83273 -0.00055 -0.01979 -0.14508 -0.16488 0.66785 D14 -0.27531 -0.00006 -0.02178 -0.15538 -0.17712 -0.45243 D15 2.87459 0.00007 -0.01838 -0.13154 -0.14992 2.72468 D16 -1.95833 -0.00019 -0.00012 -0.03017 -0.03029 -1.98862 D17 1.14314 0.00038 -0.00386 -0.00645 -0.01031 1.13283 D18 2.27188 -0.00028 -0.00040 -0.03086 -0.03127 2.24062 D19 -0.90984 0.00028 -0.00414 -0.00715 -0.01128 -0.92112 D20 0.21536 -0.00043 -0.00090 -0.03362 -0.03453 0.18083 D21 -2.96636 0.00013 -0.00465 -0.00990 -0.01455 -2.98091 D22 -0.03348 0.00070 -0.00820 0.11860 0.11037 0.07689 D23 -3.13603 0.00010 -0.00456 0.09539 0.09086 -3.04518 D24 3.06285 0.00028 -0.00833 0.05966 0.05133 3.11418 D25 -1.11922 0.00025 -0.00850 0.05730 0.04879 -1.07043 D26 0.96121 0.00045 -0.00776 0.06062 0.05287 1.01408 D27 3.13785 -0.00014 0.00045 -0.00326 -0.00281 3.13504 D28 -1.05060 -0.00012 0.00041 -0.00264 -0.00223 -1.05283 D29 1.04409 -0.00015 0.00047 -0.00376 -0.00328 1.04081 D30 1.04530 0.00007 -0.00052 -0.00323 -0.00374 1.04156 D31 3.14003 0.00009 -0.00055 -0.00261 -0.00316 3.13688 D32 -1.04846 0.00005 -0.00049 -0.00373 -0.00421 -1.05267 D33 -1.05152 0.00006 0.00026 0.00113 0.00138 -1.05013 D34 1.04322 0.00007 0.00022 0.00175 0.00196 1.04519 D35 3.13791 0.00004 0.00028 0.00063 0.00091 3.13882 D36 -3.13354 0.00017 0.00257 0.02099 0.02368 -3.10986 D37 0.00725 0.00023 0.00299 0.02618 0.02927 0.03652 D38 -0.00002 0.00004 -0.00072 -0.00223 -0.00297 -0.00299 D39 3.14077 0.00010 -0.00030 0.00296 0.00262 -3.13979 D40 3.13307 -0.00017 -0.00260 -0.02112 -0.02363 3.10944 D41 -0.01873 -0.00015 -0.00219 -0.01848 -0.02060 -0.03934 D42 -0.00040 -0.00004 0.00072 0.00217 0.00290 0.00249 D43 3.13098 -0.00002 0.00113 0.00481 0.00592 3.13690 D44 0.00042 -0.00001 0.00021 0.00097 0.00121 0.00162 D45 -3.13901 0.00003 0.00064 0.00450 0.00515 -3.13386 D46 -3.14037 -0.00007 -0.00021 -0.00424 -0.00441 3.13840 D47 0.00339 -0.00003 0.00022 -0.00071 -0.00047 0.00292 D48 -0.00039 -0.00002 0.00032 0.00039 0.00071 0.00032 D49 -3.13924 0.00003 0.00031 0.00254 0.00285 -3.13639 D50 3.13903 -0.00006 -0.00011 -0.00315 -0.00325 3.13578 D51 0.00018 -0.00001 -0.00012 -0.00100 -0.00111 -0.00093 D52 -0.00003 0.00002 -0.00032 -0.00045 -0.00079 -0.00082 D53 -3.13706 0.00004 -0.00027 0.00065 0.00038 -3.13667 D54 3.13882 -0.00003 -0.00032 -0.00260 -0.00293 3.13590 D55 0.00179 -0.00001 -0.00026 -0.00150 -0.00175 0.00004 D56 0.00043 0.00001 -0.00021 -0.00086 -0.00105 -0.00061 D57 -3.13098 -0.00001 -0.00061 -0.00344 -0.00402 -3.13501 D58 3.13748 -0.00001 -0.00026 -0.00195 -0.00222 3.13526 D59 0.00606 -0.00003 -0.00067 -0.00454 -0.00519 0.00087 Item Value Threshold Converged? Maximum Force 0.006375 0.000450 NO RMS Force 0.000723 0.000300 NO Maximum Displacement 0.554168 0.001800 NO RMS Displacement 0.137754 0.001200 NO Predicted change in Energy=-3.648292D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076005 -0.323170 -0.117259 2 6 0 0.055684 -0.133421 1.413417 3 6 0 1.522365 -0.202412 1.830547 4 8 0 1.979298 -1.218748 2.611460 5 6 0 1.161657 -2.332876 3.020119 6 6 0 2.043109 -3.258602 3.840650 7 1 0 1.464369 -4.123266 4.183113 8 1 0 2.886142 -3.616550 3.242180 9 1 0 2.439511 -2.734786 4.715533 10 1 0 0.313915 -1.978014 3.619048 11 1 0 0.766749 -2.857536 2.141669 12 8 0 2.316205 0.629934 1.461811 13 1 0 -0.295899 0.871116 1.672367 14 1 0 -0.583783 -0.846300 1.937263 15 6 0 -1.500200 -0.150985 -0.595383 16 6 0 -1.953541 1.084797 -1.075443 17 6 0 -3.279152 1.253333 -1.481655 18 6 0 -4.174721 0.184862 -1.411629 19 6 0 -3.735992 -1.052313 -0.932583 20 6 0 -2.410654 -1.215529 -0.528642 21 1 0 -2.075072 -2.184488 -0.162318 22 1 0 -4.424617 -1.891683 -0.878525 23 1 0 -5.205344 0.312551 -1.731725 24 1 0 -3.608937 2.218325 -1.857839 25 1 0 -1.259908 1.920712 -1.135357 26 1 0 0.290835 -1.322074 -0.388956 27 1 0 0.584096 0.402320 -0.603377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548004 0.000000 3 C 2.522562 1.526404 0.000000 4 O 3.531605 2.512674 1.360717 0.000000 5 C 3.926049 2.939773 2.466590 1.441118 0.000000 6 C 5.363996 4.428101 3.694859 2.382433 1.518947 7 H 5.941942 5.057121 4.572857 3.342375 2.156313 8 H 5.559362 4.846448 3.938139 2.640006 2.161245 9 H 5.958153 4.832567 3.946799 2.633874 2.160757 10 H 4.104940 2.886869 2.794968 2.089311 1.096954 11 H 3.498000 2.908052 2.778028 2.092034 1.096765 12 O 3.020686 2.386422 1.207870 2.202912 3.541123 13 H 2.162738 1.095336 2.117443 3.228923 3.769147 14 H 2.180038 1.091572 2.204958 2.676311 2.535556 15 C 1.512144 2.540937 3.876039 4.850862 4.991791 16 C 2.534883 3.422786 4.709948 5.862320 6.177263 17 C 3.821922 4.628786 6.012025 7.107465 7.269638 18 C 4.328158 5.096912 6.566465 7.485139 7.379452 19 C 3.819935 4.552459 6.000628 6.726996 6.422667 20 C 2.533007 3.320448 4.696895 5.397400 5.157865 21 H 2.731812 3.351109 4.565269 5.006437 4.541622 22 H 4.685102 5.330814 6.749763 7.324135 6.826458 23 H 5.414864 6.145667 7.630009 8.533886 8.373589 24 H 4.687262 5.446216 6.767157 7.938291 8.201614 25 H 2.733707 3.527959 4.587514 5.864068 6.420667 26 H 1.098271 2.171805 2.774257 3.444427 3.660852 27 H 1.094706 2.152602 2.677693 3.861298 4.576526 6 7 8 9 10 6 C 0.000000 7 H 1.095383 0.000000 8 H 1.094074 1.778638 0.000000 9 H 1.094046 1.778271 1.774191 0.000000 10 H 2.163128 2.498763 3.072976 2.508614 0.000000 11 H 2.162518 2.501247 2.505804 3.072129 1.777995 12 O 4.566637 5.542925 4.639739 4.682228 3.932459 13 H 5.217948 5.860566 5.720913 5.453976 3.504138 14 H 4.042604 4.469594 4.627902 4.519455 2.216989 15 C 6.472303 6.884890 6.780636 7.099519 4.938671 16 C 7.681556 8.152205 8.010435 8.211183 6.046521 17 C 8.775588 9.137746 9.167400 9.328094 7.026301 18 C 8.837719 9.036616 9.271702 9.477052 7.080508 19 C 7.813416 7.914850 8.237513 8.536320 6.162468 20 C 6.565125 6.758060 6.931093 7.302987 5.020756 21 H 5.842678 5.930369 6.185067 6.669161 4.477568 22 H 8.122226 8.079622 8.567530 8.894974 6.533705 23 H 9.815527 9.957251 10.278605 10.454530 8.021202 24 H 9.716745 10.121626 10.111480 10.214023 7.936896 25 H 7.905432 8.499263 8.186198 8.342199 6.346759 26 H 4.970932 5.488868 5.018505 5.715625 4.061389 27 H 5.939734 6.645773 6.019888 6.447853 4.854674 11 12 13 14 15 11 H 0.000000 12 O 3.876271 0.000000 13 H 3.905421 2.631652 0.000000 14 H 2.431212 3.288656 1.761410 0.000000 15 C 4.467206 4.405318 2.763643 2.781650 0.000000 16 C 5.769903 4.987514 3.216194 3.831680 1.401119 17 C 6.811537 6.353003 4.358182 4.833474 2.433569 18 C 6.804427 7.112444 5.002723 5.017290 2.816400 19 C 5.743216 6.722512 4.724361 4.267889 2.434104 20 C 4.463478 5.450765 3.697394 3.091032 1.402368 21 H 3.719852 5.462791 3.983496 2.902229 2.157117 22 H 6.083151 7.567986 5.584480 4.875807 3.415028 23 H 7.792209 8.177598 6.000208 6.013588 3.903105 24 H 7.804298 6.974982 5.025291 5.739885 3.413825 25 H 6.138232 4.604343 3.148695 4.189808 2.154354 26 H 2.998033 3.367165 3.066495 2.530338 2.149853 27 H 4.265595 2.704998 2.484588 3.062327 2.156502 16 17 18 19 20 16 C 0.000000 17 C 1.396659 0.000000 18 C 2.420029 1.395914 0.000000 19 C 2.786535 2.413749 1.397344 0.000000 20 C 2.408203 2.785283 2.419234 1.395108 0.000000 21 H 3.396585 3.874154 3.403398 2.152622 1.088894 22 H 3.873555 3.401026 2.158399 1.087046 2.153056 23 H 3.406067 2.158199 1.086716 2.158814 3.404810 24 H 2.153454 1.086961 2.157357 3.401370 3.872209 25 H 1.087874 2.154684 3.403767 3.874401 3.395339 26 H 3.361773 4.535583 4.822644 4.072301 2.707195 27 H 2.669873 4.052194 4.831862 4.570283 3.404636 21 22 23 24 25 21 H 0.000000 22 H 2.473671 0.000000 23 H 4.300796 2.489203 0.000000 24 H 4.961078 4.303087 2.489256 0.000000 25 H 4.296971 4.961421 4.302128 2.475579 0.000000 26 H 2.528366 4.774894 5.889228 5.468113 3.671182 27 H 3.735944 5.515919 5.899054 4.738467 2.447216 26 27 26 H 0.000000 27 H 1.762247 0.000000 Stoichiometry C11H14O2 Framework group C1[X(C11H14O2)] Deg. of freedom 75 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 0.275329 0.631890 0.721288 2 6 0 -0.687678 0.522770 -0.485785 3 6 0 -2.051678 1.107410 -0.128558 4 8 0 -3.154693 0.313802 -0.057178 5 6 0 -3.112010 -1.117938 -0.215674 6 6 0 -4.529192 -1.631959 -0.029723 7 1 0 -4.552889 -2.720723 -0.147603 8 1 0 -4.901455 -1.379752 0.967678 9 1 0 -5.199211 -1.185647 -0.770544 10 1 0 -2.737403 -1.375187 -1.214073 11 1 0 -2.441206 -1.563433 0.528940 12 8 0 -2.181891 2.282394 0.119248 13 1 0 -0.291319 1.132278 -1.305029 14 1 0 -0.731279 -0.508740 -0.840208 15 6 0 1.674065 0.168286 0.381894 16 6 0 2.656971 1.081948 -0.020911 17 6 0 3.937952 0.648895 -0.370494 18 6 0 4.255342 -0.709663 -0.324028 19 6 0 3.283539 -1.631579 0.073765 20 6 0 2.005660 -1.193709 0.422511 21 1 0 1.255855 -1.917837 0.737345 22 1 0 3.522326 -2.691168 0.117572 23 1 0 5.252874 -1.048217 -0.590980 24 1 0 4.688214 1.374751 -0.673354 25 1 0 2.416971 2.142425 -0.056408 26 1 0 -0.123123 0.037514 1.554446 27 1 0 0.284518 1.676056 1.049943 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7185963 0.3283904 0.2842893 Standard basis: 6-31G(d) (6D, 7F) There are 223 symmetry adapted cartesian basis functions of A symmetry. There are 223 symmetry adapted basis functions of A symmetry. 223 basis functions, 420 primitive gaussians, 223 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 738.3327323638 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 223 RedAO= T EigKep= 4.69D-04 NBF= 223 NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 223 Initial guess from the checkpoint file: "/scratch/webmo-5066/608903/Gau-4793.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.001402 0.000333 -0.001003 Ang= -0.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -578.056822604 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0096 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 0.000545158 -0.000403652 -0.000816059 2 6 0.001137400 -0.000828611 0.001162173 3 6 -0.000319409 -0.000981968 0.000137655 4 8 -0.001332997 -0.001901886 -0.000149531 5 6 -0.000946740 0.001768362 0.000657101 6 6 0.000525989 0.000486410 -0.000288065 7 1 -0.000113905 0.000002578 -0.000063802 8 1 0.000124287 -0.000085830 0.000082088 9 1 0.000077201 -0.000032122 0.000113043 10 1 0.000007991 0.000215600 -0.000094452 11 1 -0.000109786 0.000845388 -0.000949587 12 8 0.000914224 0.002026678 -0.000496338 13 1 0.000407574 -0.000080769 0.000385383 14 1 -0.000129440 -0.000949789 0.000393249 15 6 -0.001090725 -0.000219407 0.000618837 16 6 -0.000452701 -0.000269077 -0.000109877 17 6 0.000529996 -0.000333729 0.000116477 18 6 0.000379284 -0.000452720 0.000232846 19 6 -0.000037258 0.000556874 -0.000237591 20 6 -0.000088669 0.000285586 -0.000420885 21 1 -0.000011909 0.000219165 -0.000222241 22 1 -0.000026961 0.000073564 -0.000038092 23 1 0.000019735 0.000029287 0.000056850 24 1 -0.000064113 -0.000047262 0.000060681 25 1 0.000042705 0.000004085 -0.000082836 26 1 -0.000066389 0.000272977 -0.000066339 27 1 0.000079458 -0.000199732 0.000019313 ------------------------------------------------------------------- Cartesian Forces: Max 0.002026678 RMS 0.000587487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005234893 RMS 0.000844636 Search for a local minimum. Step number 7 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -1.27D-04 DEPred=-3.65D-04 R= 3.48D-01 Trust test= 3.48D-01 RLast= 4.57D-01 DXMaxT set to 9.63D-01 ITU= 0 1 1 -1 1 1 0 Eigenvalues --- 0.00093 0.00237 0.00239 0.00241 0.00373 Eigenvalues --- 0.01082 0.01239 0.01739 0.01764 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01768 Eigenvalues --- 0.03967 0.04113 0.04806 0.05187 0.05344 Eigenvalues --- 0.05518 0.05535 0.05570 0.05728 0.08872 Eigenvalues --- 0.09068 0.10892 0.12537 0.12719 0.13676 Eigenvalues --- 0.15863 0.15910 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16028 0.20617 0.21850 Eigenvalues --- 0.21999 0.22008 0.22066 0.22443 0.23718 Eigenvalues --- 0.24692 0.25082 0.28046 0.28470 0.28579 Eigenvalues --- 0.28626 0.30517 0.32816 0.34694 0.34726 Eigenvalues --- 0.34794 0.34807 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34822 Eigenvalues --- 0.34866 0.34886 0.38235 0.38543 0.41753 Eigenvalues --- 0.41779 0.41791 0.43221 0.52132 0.81503 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-5.39278893D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.44881 -0.44881 Iteration 1 RMS(Cart)= 0.13860137 RMS(Int)= 0.00605165 Iteration 2 RMS(Cart)= 0.01053156 RMS(Int)= 0.00002745 Iteration 3 RMS(Cart)= 0.00005444 RMS(Int)= 0.00001628 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92530 0.00096 -0.00046 0.00212 0.00166 2.92697 R2 2.85754 0.00074 -0.00168 0.00054 -0.00114 2.85640 R3 2.07543 -0.00025 -0.00088 -0.00058 -0.00146 2.07397 R4 2.06869 -0.00009 0.00025 -0.00004 0.00022 2.06891 R5 2.88449 -0.00152 0.00019 -0.00348 -0.00329 2.88119 R6 2.06988 -0.00011 0.00004 -0.00008 -0.00004 2.06984 R7 2.06277 0.00088 -0.00058 0.00211 0.00153 2.06430 R8 2.57138 -0.00196 -0.00222 -0.00622 -0.00844 2.56294 R9 2.28254 0.00215 -0.00373 0.00240 -0.00133 2.28121 R10 2.72332 -0.00238 0.00240 -0.00521 -0.00281 2.72051 R11 2.87039 0.00005 -0.00010 0.00003 -0.00007 2.87032 R12 2.07294 0.00001 -0.00019 0.00023 0.00003 2.07298 R13 2.07259 0.00040 -0.00041 0.00070 0.00028 2.07287 R14 2.06997 0.00004 0.00010 0.00005 0.00015 2.07013 R15 2.06750 0.00008 -0.00014 0.00016 0.00002 2.06752 R16 2.06745 0.00010 -0.00015 0.00020 0.00006 2.06750 R17 2.64773 -0.00035 -0.00012 -0.00026 -0.00037 2.64736 R18 2.65009 -0.00037 -0.00051 -0.00040 -0.00091 2.64918 R19 2.63930 -0.00066 -0.00022 -0.00081 -0.00103 2.63828 R20 2.05578 0.00003 0.00012 0.00016 0.00028 2.05607 R21 2.63789 -0.00035 0.00006 -0.00018 -0.00013 2.63777 R22 2.05406 -0.00004 0.00001 -0.00004 -0.00003 2.05403 R23 2.64060 -0.00083 -0.00004 -0.00095 -0.00100 2.63960 R24 2.05360 -0.00003 0.00001 -0.00003 -0.00002 2.05358 R25 2.63637 -0.00018 -0.00017 -0.00006 -0.00022 2.63615 R26 2.05422 -0.00004 -0.00002 -0.00004 -0.00006 2.05416 R27 2.05771 -0.00027 0.00033 -0.00029 0.00004 2.05775 A1 1.95931 0.00009 -0.00761 -0.00145 -0.00909 1.95023 A2 1.90465 0.00022 -0.00101 0.00193 0.00087 1.90552 A3 1.88237 -0.00019 0.00200 -0.00133 0.00069 1.88306 A4 1.91764 -0.00007 -0.00032 0.00094 0.00055 1.91819 A5 1.93056 0.00003 0.00378 0.00086 0.00464 1.93520 A6 1.86659 -0.00008 0.00379 -0.00094 0.00284 1.86943 A7 1.92455 0.00047 0.00068 0.00197 0.00265 1.92720 A8 1.89534 0.00021 -0.00035 0.00202 0.00167 1.89701 A9 1.92265 -0.00007 -0.00334 -0.00004 -0.00339 1.91926 A10 1.86008 -0.00046 0.00086 -0.00302 -0.00216 1.85792 A11 1.98476 -0.00033 0.00266 -0.00186 0.00081 1.98556 A12 1.87281 0.00018 -0.00049 0.00099 0.00049 1.87330 A13 2.10977 -0.00496 0.00645 -0.01406 -0.00763 2.10214 A14 2.11407 0.00185 -0.00150 0.00458 0.00306 2.11712 A15 2.05918 0.00311 -0.00473 0.00932 0.00456 2.06374 A16 2.15275 -0.00523 0.00458 -0.01400 -0.00942 2.14333 A17 1.87036 -0.00039 0.00078 -0.00113 -0.00035 1.87001 A18 1.92112 0.00010 0.00075 -0.00090 -0.00015 1.92096 A19 1.92516 -0.00078 0.00208 -0.00570 -0.00362 1.92154 A20 1.92909 0.00036 -0.00168 0.00364 0.00195 1.93105 A21 1.92845 0.00093 -0.00194 0.00421 0.00227 1.93071 A22 1.88999 -0.00022 0.00005 -0.00016 -0.00012 1.88987 A23 1.92130 -0.00025 0.00050 -0.00096 -0.00047 1.92083 A24 1.92949 0.00023 -0.00063 0.00108 0.00045 1.92994 A25 1.92884 0.00014 -0.00049 0.00073 0.00024 1.92908 A26 1.89639 -0.00001 0.00027 -0.00023 0.00004 1.89643 A27 1.89585 0.00002 0.00017 -0.00027 -0.00010 1.89575 A28 1.89113 -0.00014 0.00020 -0.00037 -0.00016 1.89097 A29 2.11006 -0.00052 0.00241 -0.00017 0.00217 2.11223 A30 2.10596 0.00073 -0.00375 0.00065 -0.00316 2.10279 A31 2.06664 -0.00021 0.00112 -0.00028 0.00081 2.06744 A32 2.10968 0.00008 -0.00090 -0.00001 -0.00089 2.10879 A33 2.08322 -0.00004 0.00049 -0.00000 0.00048 2.08370 A34 2.09028 -0.00004 0.00040 0.00001 0.00040 2.09068 A35 2.09667 0.00008 0.00002 0.00021 0.00023 2.09690 A36 2.08950 0.00003 0.00005 0.00010 0.00016 2.08966 A37 2.09699 -0.00011 -0.00008 -0.00031 -0.00040 2.09660 A38 2.08685 -0.00001 0.00054 0.00003 0.00056 2.08742 A39 2.09871 -0.00002 -0.00035 -0.00009 -0.00044 2.09827 A40 2.09761 0.00002 -0.00020 0.00006 -0.00013 2.09747 A41 2.09568 -0.00003 -0.00047 -0.00024 -0.00071 2.09497 A42 2.09648 -0.00006 0.00014 -0.00016 -0.00002 2.09646 A43 2.09101 0.00009 0.00033 0.00040 0.00073 2.09174 A44 2.11084 0.00009 -0.00031 0.00031 0.00001 2.11084 A45 2.08452 -0.00008 -0.00175 -0.00095 -0.00271 2.08181 A46 2.08781 -0.00000 0.00207 0.00063 0.00270 2.09051 D1 -3.06046 0.00010 -0.00721 0.00548 -0.00173 -3.06219 D2 -1.02839 -0.00007 -0.00600 0.00412 -0.00187 -1.03026 D3 1.01795 0.00024 -0.00871 0.00648 -0.00222 1.01573 D4 1.09245 -0.00002 -0.00091 0.00390 0.00298 1.09543 D5 3.12452 -0.00019 0.00031 0.00254 0.00284 3.12736 D6 -1.11232 0.00011 -0.00241 0.00490 0.00248 -1.10984 D7 -0.92933 0.00006 -0.00593 0.00472 -0.00121 -0.93054 D8 1.10274 -0.00011 -0.00471 0.00336 -0.00135 1.10139 D9 -3.13410 0.00020 -0.00743 0.00572 -0.00171 -3.13580 D10 1.65107 -0.00021 -0.07943 -0.05187 -0.13131 1.51976 D11 -1.45501 -0.00039 -0.06722 -0.05813 -0.12538 -1.58039 D12 -2.50925 0.00008 -0.08621 -0.04973 -0.13592 -2.64517 D13 0.66785 -0.00010 -0.07400 -0.05599 -0.12999 0.53786 D14 -0.45243 -0.00004 -0.07949 -0.04978 -0.12925 -0.58167 D15 2.72468 -0.00022 -0.06728 -0.05604 -0.12332 2.60136 D16 -1.98862 -0.00020 -0.01359 -0.03483 -0.04844 -2.03706 D17 1.13283 -0.00000 -0.00463 -0.04450 -0.04912 1.08371 D18 2.24062 -0.00044 -0.01403 -0.03656 -0.05059 2.19002 D19 -0.92112 -0.00024 -0.00506 -0.04622 -0.05128 -0.97240 D20 0.18083 -0.00017 -0.01550 -0.03474 -0.05024 0.13059 D21 -2.98091 0.00003 -0.00653 -0.04440 -0.05093 -3.03183 D22 0.07689 -0.00105 0.04954 -0.14947 -0.09995 -0.02305 D23 -3.04518 -0.00124 0.04078 -0.14006 -0.09927 3.13874 D24 3.11418 -0.00031 0.02304 -0.04462 -0.02158 3.09260 D25 -1.07043 -0.00005 0.02190 -0.04142 -0.01952 -1.08995 D26 1.01408 -0.00075 0.02373 -0.04576 -0.02203 0.99205 D27 3.13504 0.00025 -0.00126 0.00407 0.00281 3.13785 D28 -1.05283 0.00023 -0.00100 0.00384 0.00285 -1.04998 D29 1.04081 0.00029 -0.00147 0.00456 0.00308 1.04389 D30 1.04156 0.00016 -0.00168 0.00377 0.00209 1.04365 D31 3.13688 0.00014 -0.00142 0.00354 0.00213 3.13901 D32 -1.05267 0.00021 -0.00189 0.00426 0.00237 -1.05031 D33 -1.05013 -0.00040 0.00062 -0.00111 -0.00049 -1.05062 D34 1.04519 -0.00042 0.00088 -0.00133 -0.00046 1.04473 D35 3.13882 -0.00035 0.00041 -0.00062 -0.00022 3.13860 D36 -3.10986 -0.00007 0.01063 -0.00054 0.01014 -3.09971 D37 0.03652 -0.00008 0.01314 -0.00027 0.01291 0.04944 D38 -0.00299 0.00012 -0.00133 0.00560 0.00425 0.00126 D39 -3.13979 0.00012 0.00118 0.00587 0.00702 -3.13277 D40 3.10944 0.00006 -0.01060 0.00111 -0.00945 3.09999 D41 -0.03934 0.00002 -0.00925 -0.00033 -0.00954 -0.04888 D42 0.00249 -0.00010 0.00130 -0.00500 -0.00370 -0.00121 D43 3.13690 -0.00015 0.00266 -0.00644 -0.00379 3.13310 D44 0.00162 -0.00005 0.00054 -0.00214 -0.00159 0.00003 D45 -3.13386 -0.00007 0.00231 -0.00218 0.00014 -3.13373 D46 3.13840 -0.00004 -0.00198 -0.00241 -0.00437 3.13403 D47 0.00292 -0.00007 -0.00021 -0.00244 -0.00264 0.00027 D48 0.00032 -0.00005 0.00032 -0.00203 -0.00171 -0.00139 D49 -3.13639 -0.00002 0.00128 -0.00022 0.00105 -3.13534 D50 3.13578 -0.00003 -0.00146 -0.00199 -0.00345 3.13233 D51 -0.00093 -0.00000 -0.00050 -0.00019 -0.00068 -0.00162 D52 -0.00082 0.00007 -0.00035 0.00262 0.00226 0.00144 D53 -3.13667 0.00006 0.00017 0.00296 0.00313 -3.13354 D54 3.13590 0.00004 -0.00131 0.00082 -0.00050 3.13540 D55 0.00004 0.00003 -0.00079 0.00116 0.00037 0.00041 D56 -0.00061 0.00001 -0.00047 0.00094 0.00048 -0.00013 D57 -3.13501 0.00006 -0.00181 0.00239 0.00060 -3.13441 D58 3.13526 0.00002 -0.00099 0.00060 -0.00039 3.13487 D59 0.00087 0.00006 -0.00233 0.00205 -0.00028 0.00059 Item Value Threshold Converged? Maximum Force 0.005235 0.000450 NO RMS Force 0.000845 0.000300 NO Maximum Displacement 0.576123 0.001800 NO RMS Displacement 0.143081 0.001200 NO Predicted change in Energy=-3.032295D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.053098 -0.353609 -0.188415 2 6 0 0.100546 -0.173766 1.342302 3 6 0 1.569398 -0.255600 1.742764 4 8 0 2.005440 -1.248915 2.556768 5 6 0 1.127765 -2.249575 3.105318 6 6 0 1.990643 -3.215787 3.898385 7 1 0 1.366725 -3.999197 4.342274 8 1 0 2.735655 -3.686910 3.250296 9 1 0 2.515884 -2.690521 4.701642 10 1 0 0.378655 -1.778544 3.753633 11 1 0 0.602752 -2.774116 2.297580 12 8 0 2.376936 0.541955 1.331623 13 1 0 -0.239354 0.831541 1.613478 14 1 0 -0.539322 -0.886395 1.867682 15 6 0 -1.485814 -0.167906 -0.632930 16 6 0 -1.985955 1.102928 -0.945067 17 6 0 -3.323079 1.276363 -1.307225 18 6 0 -4.182432 0.177808 -1.362671 19 6 0 -3.695888 -1.094967 -1.055398 20 6 0 -2.359022 -1.262920 -0.694042 21 1 0 -1.982486 -2.257931 -0.461861 22 1 0 -4.355857 -1.957382 -1.103133 23 1 0 -5.222018 0.310511 -1.650039 24 1 0 -3.690506 2.269366 -1.552968 25 1 0 -1.319487 1.962244 -0.910576 26 1 0 0.299153 -1.353874 -0.471070 27 1 0 0.604875 0.370396 -0.679861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548884 0.000000 3 C 2.524192 1.524662 0.000000 4 O 3.546150 2.501899 1.356249 0.000000 5 C 3.979673 2.910737 2.455103 1.439632 0.000000 6 C 5.391741 4.399992 3.686036 2.380912 1.518907 7 H 5.986096 5.023641 4.562132 3.340664 2.156001 8 H 5.541911 4.788155 3.925137 2.637805 2.161541 9 H 5.997790 4.842838 3.947105 2.634248 2.160916 10 H 4.213857 2.909842 2.789413 2.087923 1.096973 11 H 3.531171 2.815420 2.754115 2.088289 1.096914 12 O 3.002934 2.386278 1.207166 2.201410 3.535401 13 H 2.164737 1.095312 2.114278 3.202685 3.686174 14 H 2.178947 1.092380 2.204587 2.661217 2.483784 15 C 1.511541 2.533399 3.871167 4.850939 5.013845 16 C 2.535736 3.348953 4.659460 5.807344 6.110659 17 C 3.821168 4.565531 5.965373 7.049865 7.191161 18 C 4.325816 5.077832 6.550963 7.462393 7.352096 19 C 3.817223 4.583719 6.021418 6.751043 6.473972 20 C 2.529782 3.373786 4.731300 5.442104 5.250363 21 H 2.724657 3.455108 4.635254 5.102332 4.732705 22 H 4.682151 5.387111 6.789981 7.373120 6.918566 23 H 5.412499 6.125219 7.612813 8.506773 8.335899 24 H 4.687509 5.359435 6.701036 7.855700 8.083081 25 H 2.736500 3.413867 4.506074 5.778335 6.313150 26 H 1.097500 2.172653 2.778631 3.477102 3.778813 27 H 1.094820 2.153973 2.681657 3.880659 4.633059 6 7 8 9 10 6 C 0.000000 7 H 1.095464 0.000000 8 H 1.094083 1.778738 0.000000 9 H 1.094076 1.778298 1.774117 0.000000 10 H 2.164515 2.500816 3.074192 2.509615 0.000000 11 H 2.164230 2.503048 2.508014 3.073527 1.778053 12 O 4.567069 5.541354 4.657605 4.671749 3.904354 13 H 5.155051 5.775972 5.652101 5.434429 3.431435 14 H 3.993814 4.409780 4.525481 4.540978 2.279347 15 C 6.473651 6.896987 6.729312 7.129855 5.031137 16 C 7.610760 8.076392 7.926993 8.157336 5.997670 17 C 8.689847 9.041163 9.061641 9.270175 6.974782 18 C 8.792159 8.988154 9.169266 9.480013 7.127931 19 C 7.834187 7.949809 8.162225 8.618318 6.340029 20 C 6.619945 6.836146 6.883987 7.410544 5.248101 21 H 5.976202 6.109741 6.171138 6.861795 4.855429 22 H 8.177826 8.159008 8.499009 9.025172 6.784966 23 H 9.759215 9.894086 10.164508 10.451085 8.058000 24 H 9.595812 9.981199 9.992203 10.111375 7.816883 25 H 7.803530 8.387309 8.103701 8.237432 6.215467 26 H 5.041825 5.595152 5.022765 5.784243 4.246738 27 H 5.978411 6.700418 6.037225 6.479332 4.932037 11 12 13 14 15 11 H 0.000000 12 O 3.882928 0.000000 13 H 3.765356 2.647315 0.000000 14 H 2.247807 3.291216 1.762358 0.000000 15 C 4.443234 4.391379 2.756611 2.768598 0.000000 16 C 5.678700 4.953063 3.109730 3.736537 1.400924 17 C 6.694263 6.324006 4.270566 4.744139 2.432310 18 C 6.708896 7.100503 4.983242 4.983970 2.814923 19 C 5.704412 6.727301 4.773045 4.307181 2.433588 20 C 4.472765 5.458040 3.768874 3.164729 1.401886 21 H 3.816336 5.482747 4.109791 3.064410 2.155030 22 H 6.067925 7.583220 5.666010 4.953655 3.414742 23 H 7.682875 8.166271 5.979043 5.977841 3.901617 24 H 7.661299 6.936762 4.899405 5.620465 3.412833 25 H 6.034930 4.550629 2.969179 4.054888 2.154598 26 H 3.126450 3.340816 3.067796 2.528110 2.149145 27 H 4.330487 2.686205 2.486921 3.062463 2.159387 16 17 18 19 20 16 C 0.000000 17 C 1.396116 0.000000 18 C 2.419659 1.395845 0.000000 19 C 2.786895 2.413629 1.396817 0.000000 20 C 2.408200 2.784485 2.418178 1.394989 0.000000 21 H 3.395419 3.873379 3.403535 2.154186 1.088914 22 H 3.873876 3.400792 2.157886 1.087013 2.153365 23 H 3.405439 2.157860 1.086706 2.158249 3.403875 24 H 2.153048 1.086944 2.157040 3.400932 3.871388 25 H 1.088023 2.154564 3.403683 3.874893 3.395469 26 H 3.388549 4.553885 4.819295 4.045840 2.669061 27 H 2.705427 4.079606 4.839590 4.559044 3.384171 21 22 23 24 25 21 H 0.000000 22 H 2.476782 0.000000 23 H 4.301539 2.488510 0.000000 24 H 4.960269 4.302376 2.488386 0.000000 25 H 4.295439 4.961863 4.301718 2.475625 0.000000 26 H 2.454237 4.736332 5.885871 5.496885 3.716154 27 H 3.694599 5.496051 5.907412 4.776892 2.508063 26 27 26 H 0.000000 27 H 1.763567 0.000000 Stoichiometry C11H14O2 Framework group C1[X(C11H14O2)] Deg. of freedom 75 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 0.287526 0.648185 0.769218 2 6 0 -0.692276 0.519095 -0.423411 3 6 0 -2.055583 1.094785 -0.056575 4 8 0 -3.151553 0.296667 -0.020941 5 6 0 -3.106558 -1.105000 -0.346278 6 6 0 -4.502084 -1.661498 -0.122900 7 1 0 -4.522848 -2.730495 -0.361343 8 1 0 -4.806390 -1.529463 0.919685 9 1 0 -5.226897 -1.147151 -0.760941 10 1 0 -2.799344 -1.239221 -1.390766 11 1 0 -2.379029 -1.617587 0.294953 12 8 0 -2.187960 2.260084 0.229437 13 1 0 -0.314174 1.123049 -1.255269 14 1 0 -0.729731 -0.517888 -0.764819 15 6 0 1.679634 0.187410 0.402506 16 6 0 2.602234 1.067855 -0.177336 17 6 0 3.869965 0.625669 -0.560048 18 6 0 4.234773 -0.707887 -0.367882 19 6 0 3.324718 -1.595640 0.210731 20 6 0 2.059219 -1.148830 0.591346 21 1 0 1.355443 -1.842896 1.048191 22 1 0 3.602642 -2.634206 0.371155 23 1 0 5.223268 -1.052111 -0.659973 24 1 0 4.574458 1.325787 -1.001603 25 1 0 2.326484 2.110181 -0.323325 26 1 0 -0.091529 0.057298 1.612827 27 1 0 0.294347 1.695837 1.087036 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6958034 0.3287420 0.2867922 Standard basis: 6-31G(d) (6D, 7F) There are 223 symmetry adapted cartesian basis functions of A symmetry. There are 223 symmetry adapted basis functions of A symmetry. 223 basis functions, 420 primitive gaussians, 223 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 738.9469941040 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 223 RedAO= T EigKep= 4.68D-04 NBF= 223 NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 223 Initial guess from the checkpoint file: "/scratch/webmo-5066/608903/Gau-4793.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999995 0.001002 -0.001237 -0.002678 Ang= 0.36 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -578.057081383 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0095 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 0.000287287 0.000704901 0.000090123 2 6 0.000370754 -0.000626010 0.000604293 3 6 -0.001980051 -0.000082070 0.000048829 4 8 -0.000266909 -0.002435268 0.002095105 5 6 -0.000148985 -0.000328695 -0.000288418 6 6 0.000216682 0.000318227 -0.000074405 7 1 -0.000025495 0.000020254 -0.000033556 8 1 0.000083792 -0.000084255 0.000016784 9 1 0.000080184 -0.000046369 0.000079643 10 1 0.000036641 0.000454060 -0.000207281 11 1 0.000105160 0.000006108 -0.000068232 12 8 0.002282386 0.002554284 -0.001807816 13 1 -0.000151670 0.000064210 0.000205137 14 1 0.000084615 0.000158725 -0.000089038 15 6 -0.000941230 -0.001310543 0.000321289 16 6 -0.000286613 0.000027714 -0.000310256 17 6 0.000660889 0.000031715 -0.000069662 18 6 0.000015764 -0.000607505 -0.000019451 19 6 -0.000305558 0.000462861 -0.000313600 20 6 0.000114027 0.000310819 -0.000185483 21 1 -0.000300141 0.000255463 -0.000112110 22 1 -0.000031401 0.000042129 0.000013574 23 1 -0.000013016 0.000038857 0.000096618 24 1 -0.000066113 -0.000024956 0.000060038 25 1 -0.000029436 0.000070582 0.000072841 26 1 0.000090621 0.000247538 -0.000162815 27 1 0.000117818 -0.000222777 0.000037850 ------------------------------------------------------------------- Cartesian Forces: Max 0.002554284 RMS 0.000668423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003830256 RMS 0.000508843 Search for a local minimum. Step number 8 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -2.59D-04 DEPred=-3.03D-04 R= 8.53D-01 TightC=F SS= 1.41D+00 RLast= 3.71D-01 DXNew= 1.6203D+00 1.1131D+00 Trust test= 8.53D-01 RLast= 3.71D-01 DXMaxT set to 1.11D+00 ITU= 1 0 1 1 -1 1 1 0 Eigenvalues --- 0.00097 0.00235 0.00237 0.00239 0.00370 Eigenvalues --- 0.01121 0.01517 0.01755 0.01764 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01766 0.01771 Eigenvalues --- 0.04016 0.04095 0.04841 0.05231 0.05395 Eigenvalues --- 0.05513 0.05531 0.05572 0.05669 0.08884 Eigenvalues --- 0.08983 0.10858 0.12544 0.12658 0.13787 Eigenvalues --- 0.15868 0.15933 0.15996 0.15999 0.16000 Eigenvalues --- 0.16000 0.16004 0.16014 0.20871 0.21880 Eigenvalues --- 0.21999 0.22005 0.22072 0.22451 0.23721 Eigenvalues --- 0.24709 0.25079 0.27986 0.28452 0.28497 Eigenvalues --- 0.28629 0.30007 0.32428 0.34695 0.34733 Eigenvalues --- 0.34790 0.34804 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34820 Eigenvalues --- 0.34862 0.34879 0.38235 0.38537 0.41723 Eigenvalues --- 0.41775 0.41790 0.43349 0.49829 0.80587 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 RFO step: Lambda=-1.68270235D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.19740 -0.25415 0.05676 Iteration 1 RMS(Cart)= 0.05111630 RMS(Int)= 0.00045473 Iteration 2 RMS(Cart)= 0.00098882 RMS(Int)= 0.00001016 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00001015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92697 0.00054 0.00039 0.00150 0.00189 2.92885 R2 2.85640 0.00117 -0.00001 0.00385 0.00384 2.86023 R3 2.07397 -0.00015 -0.00018 -0.00028 -0.00045 2.07352 R4 2.06891 -0.00009 0.00001 -0.00025 -0.00024 2.06867 R5 2.88119 0.00029 -0.00067 0.00149 0.00081 2.88201 R6 2.06984 0.00016 -0.00001 0.00038 0.00037 2.07021 R7 2.06430 -0.00020 0.00038 -0.00098 -0.00061 2.06369 R8 2.56294 0.00247 -0.00139 0.00860 0.00721 2.57015 R9 2.28121 0.00383 0.00021 0.00427 0.00448 2.28569 R10 2.72051 -0.00067 -0.00086 -0.00100 -0.00186 2.71865 R11 2.87032 0.00006 -0.00000 0.00014 0.00014 2.87046 R12 2.07298 0.00005 0.00003 -0.00006 -0.00003 2.07294 R13 2.07287 -0.00000 0.00011 0.00002 0.00013 2.07300 R14 2.07013 -0.00001 0.00002 -0.00003 -0.00002 2.07011 R15 2.06752 0.00008 0.00002 0.00019 0.00021 2.06773 R16 2.06750 0.00007 0.00003 0.00017 0.00020 2.06770 R17 2.64736 0.00013 -0.00006 0.00021 0.00015 2.64752 R18 2.64918 -0.00008 -0.00011 -0.00015 -0.00026 2.64892 R19 2.63828 -0.00046 -0.00017 -0.00097 -0.00114 2.63714 R20 2.05607 0.00004 0.00004 0.00005 0.00009 2.05616 R21 2.63777 0.00003 -0.00003 -0.00004 -0.00008 2.63769 R22 2.05403 -0.00001 -0.00001 -0.00005 -0.00006 2.05397 R23 2.63960 -0.00062 -0.00019 -0.00130 -0.00149 2.63811 R24 2.05358 -0.00001 -0.00000 -0.00003 -0.00004 2.05354 R25 2.63615 0.00026 -0.00002 0.00050 0.00048 2.63663 R26 2.05416 -0.00001 -0.00001 -0.00005 -0.00006 2.05410 R27 2.05775 -0.00036 -0.00003 -0.00095 -0.00098 2.05677 A1 1.95023 0.00129 -0.00083 0.00715 0.00632 1.95654 A2 1.90552 -0.00021 0.00030 0.00087 0.00116 1.90668 A3 1.88306 -0.00047 -0.00012 -0.00271 -0.00283 1.88023 A4 1.91819 -0.00036 0.00015 0.00003 0.00017 1.91837 A5 1.93520 -0.00033 0.00044 -0.00206 -0.00162 1.93358 A6 1.86943 0.00002 0.00008 -0.00373 -0.00365 1.86578 A7 1.92720 -0.00007 0.00044 -0.00029 0.00015 1.92735 A8 1.89701 0.00002 0.00037 -0.00111 -0.00074 1.89628 A9 1.91926 0.00009 -0.00025 0.00161 0.00136 1.92062 A10 1.85792 -0.00003 -0.00054 -0.00108 -0.00161 1.85631 A11 1.98556 0.00007 -0.00018 0.00202 0.00184 1.98741 A12 1.87330 -0.00009 0.00016 -0.00144 -0.00127 1.87203 A13 2.10214 -0.00104 -0.00232 -0.00094 -0.00326 2.09888 A14 2.11712 -0.00001 0.00079 -0.00084 -0.00005 2.11707 A15 2.06374 0.00106 0.00150 0.00185 0.00335 2.06710 A16 2.14333 -0.00014 -0.00244 0.00219 -0.00025 2.14308 A17 1.87001 -0.00034 -0.00017 -0.00204 -0.00221 1.86780 A18 1.92096 -0.00025 -0.00012 -0.00204 -0.00216 1.91880 A19 1.92154 0.00011 -0.00098 -0.00027 -0.00124 1.92030 A20 1.93105 0.00038 0.00060 0.00147 0.00206 1.93311 A21 1.93071 0.00014 0.00069 0.00124 0.00193 1.93264 A22 1.88987 -0.00004 -0.00003 0.00158 0.00154 1.89141 A23 1.92083 -0.00011 -0.00016 -0.00073 -0.00088 1.91995 A24 1.92994 0.00011 0.00017 0.00064 0.00081 1.93075 A25 1.92908 0.00014 0.00011 0.00076 0.00086 1.92994 A26 1.89643 -0.00002 -0.00003 -0.00035 -0.00037 1.89606 A27 1.89575 -0.00002 -0.00004 -0.00014 -0.00018 1.89557 A28 1.89097 -0.00010 -0.00006 -0.00021 -0.00027 1.89070 A29 2.11223 -0.00115 0.00012 -0.00410 -0.00403 2.10820 A30 2.10279 0.00157 -0.00015 0.00610 0.00590 2.10869 A31 2.06744 -0.00041 0.00002 -0.00135 -0.00136 2.06608 A32 2.10879 0.00024 -0.00006 0.00090 0.00085 2.10963 A33 2.08370 -0.00007 0.00003 -0.00020 -0.00017 2.08352 A34 2.09068 -0.00016 0.00003 -0.00069 -0.00067 2.09001 A35 2.09690 0.00008 0.00004 0.00017 0.00021 2.09711 A36 2.08966 0.00002 0.00002 0.00026 0.00028 2.08994 A37 2.09660 -0.00010 -0.00007 -0.00041 -0.00047 2.09612 A38 2.08742 -0.00010 0.00004 -0.00050 -0.00046 2.08695 A39 2.09827 0.00002 -0.00004 0.00011 0.00007 2.09834 A40 2.09747 0.00008 -0.00000 0.00040 0.00040 2.09787 A41 2.09497 0.00007 -0.00008 0.00034 0.00026 2.09523 A42 2.09646 -0.00008 -0.00002 -0.00041 -0.00043 2.09603 A43 2.09174 0.00001 0.00010 0.00007 0.00018 2.09191 A44 2.11084 0.00012 0.00004 0.00044 0.00049 2.11134 A45 2.08181 0.00014 -0.00031 0.00115 0.00083 2.08264 A46 2.09051 -0.00026 0.00027 -0.00160 -0.00134 2.08917 D1 -3.06219 0.00015 0.00057 0.01904 0.01962 -3.04257 D2 -1.03026 0.00009 0.00039 0.01694 0.01733 -1.01293 D3 1.01573 0.00005 0.00066 0.01547 0.01613 1.03186 D4 1.09543 -0.00009 0.00070 0.01372 0.01442 1.10985 D5 3.12736 -0.00016 0.00052 0.01161 0.01213 3.13949 D6 -1.10984 -0.00020 0.00079 0.01015 0.01094 -1.09890 D7 -0.93054 0.00024 0.00051 0.01916 0.01967 -0.91087 D8 1.10139 0.00018 0.00033 0.01705 0.01738 1.11877 D9 -3.13580 0.00014 0.00060 0.01558 0.01618 -3.11962 D10 1.51976 -0.00001 -0.01588 0.00753 -0.00834 1.51142 D11 -1.58039 -0.00024 -0.01625 -0.01077 -0.02702 -1.60741 D12 -2.64517 0.00034 -0.01593 0.01342 -0.00251 -2.64768 D13 0.53786 0.00011 -0.01630 -0.00488 -0.02119 0.51667 D14 -0.58167 -0.00006 -0.01546 0.00756 -0.00790 -0.58957 D15 2.60136 -0.00029 -0.01583 -0.01074 -0.02658 2.57478 D16 -2.03706 -0.00016 -0.00784 -0.03891 -0.04675 -2.08381 D17 1.08371 -0.00017 -0.00911 -0.03495 -0.04406 1.03964 D18 2.19002 -0.00013 -0.00821 -0.03682 -0.04503 2.14499 D19 -0.97240 -0.00014 -0.00948 -0.03285 -0.04234 -1.01474 D20 0.13059 -0.00004 -0.00796 -0.03549 -0.04345 0.08714 D21 -3.03183 -0.00005 -0.00923 -0.03153 -0.04076 -3.07259 D22 -0.02305 0.00029 -0.02599 0.03343 0.00744 -0.01561 D23 3.13874 0.00031 -0.02475 0.02962 0.00486 -3.13958 D24 3.09260 0.00019 -0.00717 0.02705 0.01987 3.11248 D25 -1.08995 0.00030 -0.00662 0.02642 0.01980 -1.07015 D26 0.99205 0.00016 -0.00735 0.02693 0.01958 1.01163 D27 3.13785 -0.00009 0.00071 0.00039 0.00111 3.13896 D28 -1.04998 -0.00012 0.00069 -0.00010 0.00059 -1.04939 D29 1.04389 -0.00008 0.00080 0.00055 0.00135 1.04524 D30 1.04365 0.00020 0.00063 0.00328 0.00390 1.04756 D31 3.13901 0.00017 0.00060 0.00278 0.00339 -3.14079 D32 -1.05031 0.00021 0.00071 0.00343 0.00414 -1.04616 D33 -1.05062 -0.00009 -0.00018 -0.00047 -0.00065 -1.05127 D34 1.04473 -0.00012 -0.00020 -0.00096 -0.00117 1.04356 D35 3.13860 -0.00008 -0.00009 -0.00031 -0.00041 3.13819 D36 -3.09971 -0.00024 0.00066 -0.01439 -0.01368 -3.11340 D37 0.04944 -0.00024 0.00089 -0.01546 -0.01453 0.03491 D38 0.00126 0.00003 0.00101 0.00372 0.00472 0.00598 D39 -3.13277 0.00003 0.00124 0.00265 0.00388 -3.12890 D40 3.09999 0.00018 -0.00052 0.01426 0.01378 3.11377 D41 -0.04888 0.00014 -0.00071 0.01249 0.01181 -0.03707 D42 -0.00121 -0.00002 -0.00090 -0.00350 -0.00439 -0.00561 D43 3.13310 -0.00006 -0.00108 -0.00527 -0.00636 3.12674 D44 0.00003 -0.00001 -0.00038 -0.00122 -0.00160 -0.00157 D45 -3.13373 -0.00006 -0.00027 -0.00363 -0.00390 -3.13763 D46 3.13403 -0.00001 -0.00061 -0.00015 -0.00075 3.13329 D47 0.00027 -0.00005 -0.00050 -0.00256 -0.00305 -0.00277 D48 -0.00139 -0.00002 -0.00038 -0.00157 -0.00196 -0.00335 D49 -3.13534 -0.00006 0.00005 -0.00308 -0.00304 -3.13839 D50 3.13233 0.00003 -0.00050 0.00085 0.00035 3.13269 D51 -0.00162 -0.00001 -0.00007 -0.00066 -0.00073 -0.00235 D52 0.00144 0.00003 0.00049 0.00180 0.00228 0.00372 D53 -3.13354 -0.00000 0.00060 0.00066 0.00126 -3.13228 D54 3.13540 0.00007 0.00007 0.00330 0.00337 3.13876 D55 0.00041 0.00004 0.00017 0.00216 0.00234 0.00275 D56 -0.00013 -0.00001 0.00015 0.00078 0.00094 0.00081 D57 -3.13441 0.00003 0.00035 0.00254 0.00291 -3.13150 D58 3.13487 0.00002 0.00005 0.00191 0.00196 3.13683 D59 0.00059 0.00006 0.00024 0.00368 0.00393 0.00452 Item Value Threshold Converged? Maximum Force 0.003830 0.000450 NO RMS Force 0.000509 0.000300 NO Maximum Displacement 0.180694 0.001800 NO RMS Displacement 0.051227 0.001200 NO Predicted change in Energy=-8.558459D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.071451 -0.370713 -0.199384 2 6 0 0.099134 -0.220337 1.333725 3 6 0 1.574311 -0.289363 1.714508 4 8 0 2.021811 -1.266021 2.548573 5 6 0 1.152780 -2.257517 3.124274 6 6 0 2.024265 -3.184739 3.953781 7 1 0 1.407892 -3.961507 4.419334 8 1 0 2.779852 -3.667199 3.326417 9 1 0 2.537397 -2.626651 4.742747 10 1 0 0.394892 -1.771963 3.751294 11 1 0 0.639724 -2.813943 2.330212 12 8 0 2.374839 0.502882 1.273513 13 1 0 -0.249483 0.775364 1.628987 14 1 0 -0.525954 -0.949723 1.853199 15 6 0 -1.507116 -0.170654 -0.634975 16 6 0 -2.000663 1.111012 -0.911669 17 6 0 -3.332930 1.301011 -1.281020 18 6 0 -4.195351 0.208140 -1.381686 19 6 0 -3.715333 -1.075251 -1.114517 20 6 0 -2.382584 -1.259830 -0.745174 21 1 0 -2.011905 -2.263854 -0.547347 22 1 0 -4.377347 -1.933257 -1.198753 23 1 0 -5.232242 0.354442 -1.672099 24 1 0 -3.695513 2.303038 -1.495166 25 1 0 -1.332192 1.966760 -0.842786 26 1 0 0.277158 -1.364826 -0.506286 27 1 0 0.586115 0.359899 -0.681219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549882 0.000000 3 C 2.525497 1.525092 0.000000 4 O 3.568556 2.503198 1.360067 0.000000 5 C 4.013163 2.909697 2.457388 1.438649 0.000000 6 C 5.436870 4.399830 3.687818 2.378254 1.518983 7 H 6.034469 5.022966 4.563816 3.338006 2.155422 8 H 5.606070 4.799784 3.932093 2.635397 2.162274 9 H 6.026608 4.832898 3.944703 2.632782 2.161685 10 H 4.217682 2.887847 2.781659 2.085517 1.096955 11 H 3.588036 2.830551 2.761530 2.086602 1.096982 12 O 2.986123 2.388620 1.209535 2.208942 3.540981 13 H 2.165209 1.095506 2.113571 3.189305 3.660681 14 H 2.180579 1.092059 2.205997 2.659830 2.478730 15 C 1.513571 2.541316 3.876771 4.877308 5.055887 16 C 2.534702 3.350139 4.651698 5.814108 6.130254 17 C 3.821235 4.574981 5.965190 7.066023 7.224356 18 C 4.328910 5.098985 6.566805 7.501546 7.415230 19 C 3.822528 4.612475 6.049904 6.809511 6.562288 20 C 2.535695 3.400190 4.759082 5.499773 5.335429 21 H 2.733208 3.488678 4.677130 5.181820 4.847274 22 H 4.688392 5.420924 6.827276 7.445594 7.026806 23 H 5.415579 6.147269 7.629728 8.547588 8.402144 24 H 4.686344 5.363710 6.692801 7.859885 8.102088 25 H 2.732620 3.401365 4.480804 5.762076 6.305328 26 H 1.097259 2.174210 2.787679 3.519338 3.839867 27 H 1.094692 2.152631 2.671625 3.890552 4.653359 6 7 8 9 10 6 C 0.000000 7 H 1.095456 0.000000 8 H 1.094196 1.778584 0.000000 9 H 1.094182 1.778263 1.774123 0.000000 10 H 2.166055 2.503307 3.075788 2.510736 0.000000 11 H 2.165738 2.504279 2.510103 3.075153 1.779084 12 O 4.572230 5.546345 4.665621 4.675038 3.903141 13 H 5.124159 5.742026 5.638661 5.388497 3.377614 14 H 3.988904 4.404049 4.525858 4.532736 2.264244 15 C 6.527790 6.958008 6.804156 7.163093 5.041943 16 C 7.637154 8.109765 7.977843 8.156993 5.982763 17 C 8.730672 9.091948 9.125660 9.282943 6.975959 18 C 8.869186 9.079323 9.264877 9.532818 7.165098 19 C 7.942328 8.074739 8.284172 8.706952 6.407455 20 C 6.723524 6.952619 7.001716 7.496112 5.309885 21 H 6.115460 6.264579 6.319522 6.986620 4.951055 22 H 8.312367 8.315388 8.643449 9.143079 6.877736 23 H 9.840387 9.991213 10.264132 10.507352 8.099348 24 H 9.618866 10.013519 10.041003 10.102601 7.801435 25 H 7.798128 8.387032 8.126047 8.201909 6.169800 26 H 5.124126 5.681817 5.123867 5.852626 4.278623 27 H 6.009656 6.735392 6.090250 6.492025 4.922253 11 12 13 14 15 11 H 0.000000 12 O 3.889546 0.000000 13 H 3.763712 2.662269 0.000000 14 H 2.249814 3.295557 1.761429 0.000000 15 C 4.515334 4.377848 2.757193 2.785792 0.000000 16 C 5.734693 4.928474 3.103905 3.750452 1.401005 17 C 6.764305 6.304068 4.272247 4.771608 2.432441 18 C 6.803611 7.092556 4.995575 5.026888 2.815612 19 C 5.818568 6.729293 4.792046 4.358352 2.434026 20 C 4.583407 5.460341 3.785337 3.208549 1.401746 21 H 3.951466 5.496715 4.132723 3.114098 2.154989 22 H 6.196790 7.592027 5.689639 5.011484 3.415090 23 H 7.780562 8.158820 5.991847 6.023099 3.902296 24 H 7.720835 6.910522 4.895839 5.642527 3.412940 25 H 6.067247 4.512620 2.949804 4.052681 2.154604 26 H 3.205795 3.325099 3.068738 2.526751 2.150870 27 H 4.375485 2.653480 2.491563 3.061876 2.159916 16 17 18 19 20 16 C 0.000000 17 C 1.395512 0.000000 18 C 2.419246 1.395805 0.000000 19 C 2.785854 2.412587 1.396026 0.000000 20 C 2.407171 2.783557 2.417893 1.395243 0.000000 21 H 3.394491 3.871904 3.402104 2.153166 1.088394 22 H 3.872804 3.399715 2.156888 1.086983 2.153675 23 H 3.404960 2.157851 1.086686 2.157761 3.403765 24 H 2.152652 1.086915 2.156691 3.399724 3.870439 25 H 1.088073 2.153653 3.403063 3.873890 3.394662 26 H 3.388595 4.554078 4.821191 4.048924 2.672512 27 H 2.703460 4.074845 4.834884 4.555201 3.382423 21 22 23 24 25 21 H 0.000000 22 H 2.475669 0.000000 23 H 4.300129 2.487663 0.000000 24 H 4.958769 4.301041 2.487944 0.000000 25 H 4.295042 4.960827 4.300897 2.474665 0.000000 26 H 2.459623 4.739941 5.887995 5.496656 3.715199 27 H 3.694822 5.492026 5.902131 4.771858 2.507590 26 27 26 H 0.000000 27 H 1.760890 0.000000 Stoichiometry C11H14O2 Framework group C1[X(C11H14O2)] Deg. of freedom 75 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 0.298548 0.634480 0.767321 2 6 0 -0.703129 0.482135 -0.405525 3 6 0 -2.055214 1.080657 -0.031969 4 8 0 -3.168115 0.299150 -0.010105 5 6 0 -3.144898 -1.099230 -0.347312 6 6 0 -4.558439 -1.624232 -0.164050 7 1 0 -4.597203 -2.690613 -0.411743 8 1 0 -4.886846 -1.493632 0.871496 9 1 0 -5.255113 -1.088781 -0.816103 10 1 0 -2.813679 -1.228344 -1.385066 11 1 0 -2.444759 -1.632055 0.307877 12 8 0 -2.164613 2.247187 0.268385 13 1 0 -0.334242 1.061792 -1.258786 14 1 0 -0.754082 -0.562131 -0.720973 15 6 0 1.691254 0.177621 0.389766 16 6 0 2.592419 1.056748 -0.224930 17 6 0 3.865209 0.628136 -0.604075 18 6 0 4.259028 -0.690690 -0.371969 19 6 0 3.373198 -1.575833 0.245052 20 6 0 2.101600 -1.142479 0.621809 21 1 0 1.418916 -1.834747 1.111003 22 1 0 3.674212 -2.602382 0.437717 23 1 0 5.250945 -1.024880 -0.664040 24 1 0 4.551019 1.326710 -1.076350 25 1 0 2.295106 2.088328 -0.401991 26 1 0 -0.062918 0.058894 1.628727 27 1 0 0.303020 1.687265 1.067277 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7184405 0.3241019 0.2845168 Standard basis: 6-31G(d) (6D, 7F) There are 223 symmetry adapted cartesian basis functions of A symmetry. There are 223 symmetry adapted basis functions of A symmetry. 223 basis functions, 420 primitive gaussians, 223 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 737.7914358233 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 223 RedAO= T EigKep= 4.67D-04 NBF= 223 NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 223 Initial guess from the checkpoint file: "/scratch/webmo-5066/608903/Gau-4793.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000121 -0.000782 0.000344 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -578.057183596 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0095 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 -0.000175578 0.000710276 0.000376962 2 6 0.000256224 -0.000294428 -0.000330277 3 6 0.000472384 -0.000077862 -0.000155572 4 8 0.000081939 0.000969569 -0.000372024 5 6 0.000004585 0.000039829 -0.000106472 6 6 -0.000090813 0.000006281 0.000058259 7 1 0.000022179 -0.000051662 0.000027783 8 1 -0.000023137 0.000018755 -0.000023527 9 1 -0.000015111 0.000009907 -0.000020740 10 1 -0.000057790 -0.000046027 -0.000032730 11 1 0.000014542 -0.000132476 0.000111806 12 8 -0.000374097 -0.000904566 0.000392080 13 1 -0.000294653 0.000154772 0.000212490 14 1 0.000134581 0.000020612 -0.000041752 15 6 0.000181911 -0.001152313 -0.000462807 16 6 -0.000160789 0.000307557 0.000093835 17 6 0.000271515 0.000283593 0.000122108 18 6 -0.000166485 -0.000276584 -0.000056615 19 6 -0.000190201 0.000162566 -0.000042296 20 6 0.000361712 0.000250898 0.000096025 21 1 -0.000097441 -0.000007917 0.000074009 22 1 0.000037483 -0.000038109 0.000010587 23 1 -0.000001387 0.000023089 -0.000025999 24 1 -0.000013239 0.000010850 -0.000038972 25 1 -0.000012933 0.000039452 0.000045882 26 1 -0.000072708 -0.000020120 0.000107413 27 1 -0.000092696 -0.000005942 -0.000019456 ------------------------------------------------------------------- Cartesian Forces: Max 0.001152313 RMS 0.000270629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000982815 RMS 0.000171484 Search for a local minimum. Step number 9 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -1.02D-04 DEPred=-8.56D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 1.8719D+00 4.0681D-01 Trust test= 1.19D+00 RLast= 1.36D-01 DXMaxT set to 1.11D+00 ITU= 1 1 0 1 1 -1 1 1 0 Eigenvalues --- 0.00059 0.00168 0.00237 0.00247 0.00368 Eigenvalues --- 0.01260 0.01542 0.01734 0.01764 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01791 Eigenvalues --- 0.04000 0.04096 0.04880 0.05222 0.05411 Eigenvalues --- 0.05524 0.05535 0.05574 0.05825 0.08888 Eigenvalues --- 0.09041 0.10956 0.12595 0.12721 0.13784 Eigenvalues --- 0.15850 0.15900 0.15992 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16083 0.20297 0.21829 Eigenvalues --- 0.21993 0.22002 0.22067 0.22305 0.23631 Eigenvalues --- 0.24159 0.25098 0.28220 0.28469 0.28627 Eigenvalues --- 0.28867 0.31014 0.34465 0.34699 0.34749 Eigenvalues --- 0.34797 0.34805 0.34808 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34814 0.34855 Eigenvalues --- 0.34871 0.37342 0.38306 0.39024 0.41507 Eigenvalues --- 0.41775 0.42024 0.43837 0.50732 0.94362 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 RFO step: Lambda=-1.70709051D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.99071 -1.47291 -0.63552 0.11771 Iteration 1 RMS(Cart)= 0.14405949 RMS(Int)= 0.00445847 Iteration 2 RMS(Cart)= 0.00891792 RMS(Int)= 0.00002630 Iteration 3 RMS(Cart)= 0.00003092 RMS(Int)= 0.00002241 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92885 -0.00029 0.00474 -0.00362 0.00112 2.92997 R2 2.86023 -0.00020 0.00749 -0.00550 0.00199 2.86222 R3 2.07352 -0.00003 -0.00143 0.00031 -0.00111 2.07241 R4 2.06867 -0.00005 -0.00043 0.00023 -0.00020 2.06847 R5 2.88201 0.00001 -0.00014 0.00044 0.00030 2.88231 R6 2.07021 0.00029 0.00070 0.00052 0.00121 2.07142 R7 2.06369 -0.00011 -0.00026 -0.00037 -0.00064 2.06305 R8 2.57015 -0.00083 0.01057 -0.00889 0.00168 2.57183 R9 2.28569 -0.00098 0.00920 -0.00717 0.00203 2.28772 R10 2.71865 0.00020 -0.00578 0.00451 -0.00127 2.71738 R11 2.87046 -0.00003 0.00027 -0.00029 -0.00002 2.87045 R12 2.07294 0.00000 0.00000 -0.00013 -0.00013 2.07282 R13 2.07300 -0.00002 0.00051 -0.00037 0.00014 2.07314 R14 2.07011 0.00004 0.00002 0.00013 0.00015 2.07026 R15 2.06773 -0.00001 0.00047 -0.00033 0.00014 2.06787 R16 2.06770 -0.00002 0.00046 -0.00034 0.00013 2.06783 R17 2.64752 0.00037 0.00014 0.00089 0.00105 2.64856 R18 2.64892 -0.00031 -0.00086 -0.00039 -0.00124 2.64768 R19 2.63714 -0.00012 -0.00274 0.00116 -0.00158 2.63555 R20 2.05616 0.00003 0.00030 0.00001 0.00031 2.05647 R21 2.63769 0.00025 -0.00024 0.00092 0.00067 2.63836 R22 2.05397 0.00002 -0.00013 0.00015 0.00003 2.05400 R23 2.63811 -0.00001 -0.00348 0.00191 -0.00158 2.63653 R24 2.05354 0.00001 -0.00009 0.00010 0.00001 2.05355 R25 2.63663 0.00022 0.00088 0.00009 0.00097 2.63760 R26 2.05410 0.00001 -0.00014 0.00011 -0.00004 2.05406 R27 2.05677 -0.00001 -0.00202 0.00121 -0.00081 2.05596 A1 1.95654 0.00043 0.00986 -0.00640 0.00346 1.96000 A2 1.90668 -0.00019 0.00303 -0.00312 -0.00011 1.90658 A3 1.88023 -0.00007 -0.00580 0.00400 -0.00180 1.87843 A4 1.91837 -0.00012 0.00071 -0.00118 -0.00048 1.91788 A5 1.93358 -0.00018 -0.00181 0.00196 0.00015 1.93373 A6 1.86578 0.00010 -0.00680 0.00532 -0.00147 1.86430 A7 1.92735 -0.00001 0.00149 -0.00007 0.00142 1.92877 A8 1.89628 -0.00007 -0.00051 -0.00040 -0.00091 1.89537 A9 1.92062 0.00013 0.00183 -0.00159 0.00023 1.92085 A10 1.85631 0.00012 -0.00455 0.00376 -0.00079 1.85553 A11 1.98741 -0.00011 0.00339 -0.00132 0.00206 1.98947 A12 1.87203 -0.00007 -0.00216 -0.00017 -0.00231 1.86971 A13 2.09888 0.00019 -0.01214 0.00971 -0.00245 2.09643 A14 2.11707 0.00029 0.00188 -0.00099 0.00087 2.11794 A15 2.06710 -0.00048 0.01028 -0.00856 0.00170 2.06880 A16 2.14308 -0.00002 -0.00658 0.00620 -0.00038 2.14270 A17 1.86780 -0.00000 -0.00479 0.00315 -0.00163 1.86617 A18 1.91880 0.00002 -0.00458 0.00391 -0.00067 1.91813 A19 1.92030 0.00011 -0.00489 0.00388 -0.00101 1.91929 A20 1.93311 -0.00002 0.00556 -0.00423 0.00132 1.93443 A21 1.93264 -0.00010 0.00553 -0.00444 0.00107 1.93371 A22 1.89141 0.00000 0.00299 -0.00210 0.00087 1.89228 A23 1.91995 0.00009 -0.00213 0.00216 0.00003 1.91999 A24 1.93075 -0.00006 0.00201 -0.00173 0.00027 1.93102 A25 1.92994 -0.00003 0.00197 -0.00149 0.00048 1.93042 A26 1.89606 -0.00001 -0.00080 0.00038 -0.00041 1.89565 A27 1.89557 -0.00001 -0.00045 0.00032 -0.00013 1.89544 A28 1.89070 0.00003 -0.00067 0.00041 -0.00027 1.89044 A29 2.10820 -0.00049 -0.00753 0.00313 -0.00451 2.10369 A30 2.10869 0.00048 0.01109 -0.00554 0.00544 2.11414 A31 2.06608 0.00001 -0.00259 0.00182 -0.00084 2.06524 A32 2.10963 0.00006 0.00146 -0.00082 0.00066 2.11029 A33 2.08352 -0.00001 -0.00023 0.00030 0.00007 2.08359 A34 2.09001 -0.00005 -0.00123 0.00051 -0.00073 2.08928 A35 2.09711 -0.00008 0.00053 -0.00056 -0.00003 2.09708 A36 2.08994 0.00006 0.00062 -0.00009 0.00053 2.09047 A37 2.09612 0.00002 -0.00113 0.00063 -0.00050 2.09562 A38 2.08695 -0.00004 -0.00077 0.00048 -0.00030 2.08665 A39 2.09834 -0.00001 0.00001 -0.00022 -0.00021 2.09813 A40 2.09787 0.00004 0.00077 -0.00025 0.00052 2.09839 A41 2.09523 0.00008 0.00027 0.00002 0.00029 2.09552 A42 2.09603 0.00001 -0.00090 0.00072 -0.00019 2.09584 A43 2.09191 -0.00010 0.00064 -0.00074 -0.00010 2.09181 A44 2.11134 -0.00004 0.00107 -0.00086 0.00022 2.11156 A45 2.08264 0.00010 0.00071 -0.00059 0.00011 2.08275 A46 2.08917 -0.00006 -0.00181 0.00148 -0.00034 2.08883 D1 -3.04257 -0.00005 0.04005 -0.02181 0.01824 -3.02433 D2 -1.01293 0.00005 0.03510 -0.01755 0.01756 -0.99537 D3 1.03186 0.00000 0.03325 -0.01889 0.01437 1.04623 D4 1.10985 -0.00006 0.03049 -0.01387 0.01662 1.12647 D5 3.13949 0.00004 0.02554 -0.00961 0.01594 -3.12776 D6 -1.09890 -0.00000 0.02369 -0.01094 0.01275 -1.08615 D7 -0.91087 -0.00004 0.04008 -0.02069 0.01939 -0.89148 D8 1.11877 0.00006 0.03514 -0.01643 0.01870 1.13748 D9 -3.11962 0.00001 0.03328 -0.01776 0.01551 -3.10411 D10 1.51142 -0.00002 -0.06377 -0.01222 -0.07598 1.43544 D11 -1.60741 0.00006 -0.10109 0.01925 -0.08184 -1.68926 D12 -2.64768 -0.00005 -0.05276 -0.02136 -0.07411 -2.72179 D13 0.51667 0.00003 -0.09008 0.01012 -0.07997 0.43670 D14 -0.58957 -0.00011 -0.06180 -0.01434 -0.07613 -0.66570 D15 2.57478 -0.00002 -0.09912 0.01714 -0.08200 2.49278 D16 -2.08381 -0.00026 -0.11459 -0.02113 -0.13572 -2.21953 D17 1.03964 -0.00013 -0.11194 -0.01099 -0.12294 0.91670 D18 2.14499 -0.00024 -0.11215 -0.02278 -0.13493 2.01006 D19 -1.01474 -0.00011 -0.10951 -0.01264 -0.12215 -1.13689 D20 0.08714 -0.00017 -0.10844 -0.02430 -0.13273 -0.04559 D21 -3.07259 -0.00005 -0.10580 -0.01416 -0.11995 3.09064 D22 -0.01561 0.00018 -0.04993 0.04538 -0.00454 -0.02016 D23 -3.13958 0.00005 -0.05241 0.03546 -0.01696 3.12665 D24 3.11248 0.00011 0.02235 0.01008 0.03243 -3.13828 D25 -1.07015 0.00009 0.02357 0.00909 0.03266 -1.03749 D26 1.01163 0.00017 0.02135 0.01134 0.03269 1.04432 D27 3.13896 -0.00001 0.00399 -0.00126 0.00273 -3.14150 D28 -1.04939 -0.00001 0.00291 -0.00050 0.00241 -1.04698 D29 1.04524 -0.00003 0.00466 -0.00210 0.00256 1.04780 D30 1.04756 -0.00002 0.00930 -0.00552 0.00379 1.05134 D31 -3.14079 -0.00002 0.00822 -0.00476 0.00347 -3.13732 D32 -1.04616 -0.00004 0.00997 -0.00635 0.00362 -1.04254 D33 -1.05127 0.00006 -0.00171 0.00283 0.00111 -1.05016 D34 1.04356 0.00006 -0.00279 0.00359 0.00079 1.04436 D35 3.13819 0.00004 -0.00104 0.00200 0.00095 3.13914 D36 -3.11340 0.00000 -0.02478 0.01891 -0.00576 -3.11916 D37 0.03491 0.00001 -0.02568 0.02101 -0.00459 0.03032 D38 0.00598 -0.00007 0.01195 -0.01191 0.00003 0.00601 D39 -3.12890 -0.00006 0.01104 -0.00981 0.00120 -3.12770 D40 3.11377 -0.00001 0.02531 -0.01931 0.00608 3.11985 D41 -0.03707 0.00000 0.02099 -0.01567 0.00539 -0.03168 D42 -0.00561 0.00007 -0.01101 0.01140 0.00039 -0.00521 D43 3.12674 0.00009 -0.01533 0.01505 -0.00030 3.12644 D44 -0.00157 0.00002 -0.00415 0.00372 -0.00041 -0.00198 D45 -3.13763 0.00004 -0.00830 0.00773 -0.00057 -3.13819 D46 3.13329 0.00001 -0.00323 0.00161 -0.00159 3.13170 D47 -0.00277 0.00003 -0.00738 0.00562 -0.00174 -0.00451 D48 -0.00335 0.00004 -0.00487 0.00525 0.00037 -0.00298 D49 -3.13839 0.00002 -0.00585 0.00436 -0.00150 -3.13989 D50 3.13269 0.00002 -0.00070 0.00122 0.00053 3.13322 D51 -0.00235 -0.00001 -0.00168 0.00033 -0.00134 -0.00369 D52 0.00372 -0.00004 0.00581 -0.00575 0.00004 0.00377 D53 -3.13228 -0.00004 0.00408 -0.00462 -0.00053 -3.13281 D54 3.13876 -0.00002 0.00679 -0.00486 0.00192 3.14068 D55 0.00275 -0.00001 0.00506 -0.00372 0.00134 0.00410 D56 0.00081 -0.00002 0.00224 -0.00269 -0.00043 0.00038 D57 -3.13150 -0.00004 0.00657 -0.00634 0.00026 -3.13124 D58 3.13683 -0.00002 0.00396 -0.00382 0.00014 3.13697 D59 0.00452 -0.00004 0.00828 -0.00747 0.00083 0.00535 Item Value Threshold Converged? Maximum Force 0.000983 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.574186 0.001800 NO RMS Displacement 0.146407 0.001200 NO Predicted change in Energy=-9.465112D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.084344 -0.403948 -0.271473 2 6 0 0.117189 -0.333558 1.264236 3 6 0 1.600704 -0.400747 1.612177 4 8 0 2.050739 -1.319816 2.509384 5 6 0 1.177133 -2.241457 3.184048 6 6 0 2.047627 -3.089244 4.095520 7 1 0 1.429234 -3.813341 4.637252 8 1 0 2.797010 -3.635459 3.514569 9 1 0 2.568556 -2.460821 4.824285 10 1 0 0.427428 -1.689071 3.763681 11 1 0 0.655231 -2.868298 2.450413 12 8 0 2.402165 0.348604 1.100601 13 1 0 -0.238508 0.640623 1.619188 14 1 0 -0.489190 -1.096166 1.756770 15 6 0 -1.527178 -0.177503 -0.672761 16 6 0 -2.039211 1.122275 -0.785751 17 6 0 -3.373498 1.339377 -1.128767 18 6 0 -4.221330 0.256208 -1.367907 19 6 0 -3.723705 -1.043140 -1.264848 20 6 0 -2.387832 -1.255016 -0.920332 21 1 0 -2.003860 -2.270620 -0.851193 22 1 0 -4.374123 -1.892524 -1.457190 23 1 0 -5.260734 0.424267 -1.636786 24 1 0 -3.750393 2.355271 -1.214343 25 1 0 -1.382447 1.971993 -0.609980 26 1 0 0.255353 -1.380847 -0.636108 27 1 0 0.568095 0.348157 -0.726201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550475 0.000000 3 C 2.527357 1.525251 0.000000 4 O 3.623611 2.502341 1.360955 0.000000 5 C 4.111981 2.906757 2.457316 1.437978 0.000000 6 C 5.552184 4.397336 3.687106 2.376282 1.518975 7 H 6.165263 5.020716 4.563582 3.336430 2.155500 8 H 5.751433 4.811235 3.938731 2.632398 2.162519 9 H 6.102078 4.817509 3.936786 2.632260 2.162072 10 H 4.265667 2.860225 2.768632 2.084406 1.096887 11 H 3.745485 2.849809 2.772249 2.085357 1.097056 12 O 2.937966 2.390237 1.210610 2.211740 3.542580 13 H 2.165524 1.096148 2.113575 3.142677 3.572003 14 H 2.181017 1.091721 2.207299 2.658511 2.474964 15 C 1.514622 2.545635 3.880003 4.922643 5.142779 16 C 2.532853 3.312395 4.617211 5.792186 6.117096 17 C 3.820035 4.550833 5.939991 7.051936 7.220179 18 C 4.330430 5.108694 6.573322 7.540297 7.490128 19 C 3.826266 4.653198 6.085990 6.904027 6.726578 20 C 2.539959 3.449139 4.801228 5.609640 5.525213 21 H 2.739540 3.567366 4.749472 5.351380 5.138359 22 H 4.692971 5.477994 6.880767 7.572354 7.244258 23 H 5.417106 6.157296 7.636474 8.584299 8.473055 24 H 4.684251 5.322720 6.649743 7.811884 8.047127 25 H 2.728508 3.328238 4.412150 5.687988 6.220873 26 H 1.096670 2.174215 2.797382 3.622327 4.022924 27 H 1.094585 2.151719 2.663672 3.930570 4.729385 6 7 8 9 10 6 C 0.000000 7 H 1.095537 0.000000 8 H 1.094271 1.778446 0.000000 9 H 1.094249 1.778300 1.774069 0.000000 10 H 2.166944 2.505846 3.076589 2.510958 0.000000 11 H 2.166555 2.504885 2.511608 3.076055 1.779647 12 O 4.573187 5.547638 4.675030 4.667588 3.891491 13 H 5.026981 5.632750 5.575994 5.269840 3.235706 14 H 3.984664 4.400065 4.509653 4.541117 2.284604 15 C 6.632795 7.082085 6.941887 7.225379 5.078124 16 C 7.633213 8.111682 8.032298 8.095839 5.889423 17 C 8.734670 9.102951 9.186116 9.229753 6.895983 18 C 8.963309 9.195218 9.393654 9.582695 7.192235 19 C 8.138081 8.310330 8.490151 8.870170 6.552498 20 C 6.942367 7.211225 7.226164 7.682472 5.482159 21 H 6.446290 6.655009 6.631064 7.290693 5.248468 22 H 8.573423 8.631958 8.898390 9.379801 7.096039 23 H 9.930571 10.103294 10.389662 10.553055 8.123203 24 H 9.563180 9.955977 10.055840 9.979423 7.654515 25 H 7.715132 8.301150 8.119315 8.049317 5.983974 26 H 5.340334 5.924808 5.363899 6.027698 4.413927 27 H 6.103584 6.842972 6.230681 6.534531 4.932456 11 12 13 14 15 11 H 0.000000 12 O 3.901567 0.000000 13 H 3.715136 2.706910 0.000000 14 H 2.220652 3.298158 1.760172 0.000000 15 C 4.664495 4.342964 2.753730 2.797139 0.000000 16 C 5.801505 4.886994 3.042738 3.713282 1.401559 17 C 6.837084 6.269768 4.227017 4.751571 2.432646 18 C 6.937071 7.069140 4.993333 5.051870 2.815987 19 C 6.025733 6.712569 4.826937 4.426633 2.434056 20 C 4.819216 5.440573 3.829126 3.285872 1.401090 21 H 4.281190 5.484786 4.206493 3.236516 2.154113 22 H 6.443283 7.581755 5.743191 5.104550 3.414926 23 H 7.908529 8.137508 5.989235 6.049428 3.902680 24 H 7.754072 6.873110 4.827240 5.601372 3.413347 25 H 6.078369 4.459234 2.837311 3.976558 2.155278 26 H 3.449496 3.258214 3.068648 2.522152 2.150999 27 H 4.521511 2.588632 2.497398 3.060893 2.160866 16 17 18 19 20 16 C 0.000000 17 C 1.394674 0.000000 18 C 2.418805 1.396159 0.000000 19 C 2.784973 2.411960 1.395191 0.000000 20 C 2.406483 2.783138 2.417816 1.395758 0.000000 21 H 3.393710 3.871051 3.401328 2.153065 1.087965 22 H 3.871906 3.399161 2.156007 1.086964 2.154062 23 H 3.404363 2.158048 1.086693 2.157332 3.403948 24 H 2.152234 1.086929 2.156717 3.398892 3.870037 25 H 1.088236 2.152586 3.402591 3.873161 3.394217 26 H 3.398976 4.561896 4.822465 4.042557 2.661399 27 H 2.720450 4.084205 4.833097 4.543721 3.368287 21 22 23 24 25 21 H 0.000000 22 H 2.475547 0.000000 23 H 4.299629 2.487138 0.000000 24 H 4.957936 4.300207 2.487643 0.000000 25 H 4.294660 4.960079 4.300105 2.473726 0.000000 26 H 2.437622 4.729486 5.889568 5.508079 3.731569 27 H 3.672679 5.475446 5.900018 4.787079 2.540662 26 27 26 H 0.000000 27 H 1.759369 0.000000 Stoichiometry C11H14O2 Framework group C1[X(C11H14O2)] Deg. of freedom 75 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 0.333233 0.656252 0.783953 2 6 0 -0.713952 0.409416 -0.332492 3 6 0 -2.052476 1.037532 0.041962 4 8 0 -3.188998 0.289307 0.015972 5 6 0 -3.201652 -1.093398 -0.378675 6 6 0 -4.641269 -1.567975 -0.280888 7 1 0 -4.709103 -2.621907 -0.572137 8 1 0 -5.012977 -1.463970 0.743048 9 1 0 -5.286010 -0.980959 -0.942025 10 1 0 -2.827144 -1.192222 -1.404900 11 1 0 -2.552822 -1.678343 0.284945 12 8 0 -2.132558 2.199548 0.371936 13 1 0 -0.379478 0.917961 -1.244111 14 1 0 -0.772490 -0.656320 -0.561918 15 6 0 1.718842 0.192589 0.384975 16 6 0 2.543190 1.007813 -0.402570 17 6 0 3.810009 0.577781 -0.796725 18 6 0 4.276942 -0.678812 -0.406587 19 6 0 3.469440 -1.498572 0.382394 20 6 0 2.202038 -1.063878 0.773385 21 1 0 1.581419 -1.704187 1.396686 22 1 0 3.827659 -2.475130 0.697839 23 1 0 5.264481 -1.014221 -0.711823 24 1 0 4.435215 1.226402 -1.404853 25 1 0 2.190199 1.992373 -0.703062 26 1 0 0.015746 0.139724 1.697783 27 1 0 0.331682 1.727478 1.008871 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7439442 0.3164866 0.2831594 Standard basis: 6-31G(d) (6D, 7F) There are 223 symmetry adapted cartesian basis functions of A symmetry. There are 223 symmetry adapted basis functions of A symmetry. 223 basis functions, 420 primitive gaussians, 223 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 736.5231385069 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 223 RedAO= T EigKep= 4.66D-04 NBF= 223 NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 223 Initial guess from the checkpoint file: "/scratch/webmo-5066/608903/Gau-4793.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.008769 -0.002438 -0.000619 Ang= 1.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -578.057338966 A.U. after 14 cycles NFock= 14 Conv=0.52D-08 -V/T= 2.0096 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 -0.000516379 0.000789392 0.000885011 2 6 0.000055432 -0.000032736 -0.001955826 3 6 0.001402298 0.000119292 -0.000281079 4 8 0.000422709 0.002327017 -0.001519312 5 6 0.000045580 -0.000036105 0.000035252 6 6 -0.000241155 -0.000198550 0.000237921 7 1 0.000050125 -0.000026213 0.000021036 8 1 -0.000085453 0.000068803 -0.000057039 9 1 -0.000065779 0.000021839 -0.000074323 10 1 -0.000140926 -0.000263325 0.000047891 11 1 0.000023242 -0.000216512 0.000310971 12 8 -0.001272215 -0.002409542 0.001472420 13 1 -0.000581786 0.000176826 0.000504845 14 1 0.000260412 -0.000103444 0.000101066 15 6 0.000795065 -0.000514658 -0.000363471 16 6 -0.000010402 0.000343703 0.000114332 17 6 -0.000093943 0.000381441 0.000118321 18 6 -0.000309840 0.000024749 0.000018398 19 6 -0.000079142 -0.000101865 0.000022097 20 6 0.000438732 0.000117720 0.000177560 21 1 0.000009375 -0.000227040 0.000136906 22 1 0.000069214 -0.000089222 0.000016078 23 1 0.000009909 0.000011694 -0.000094933 24 1 0.000014752 0.000041720 -0.000058655 25 1 -0.000016785 -0.000003382 0.000019981 26 1 0.000017507 -0.000216287 0.000194130 27 1 -0.000200547 0.000014685 -0.000029577 ------------------------------------------------------------------- Cartesian Forces: Max 0.002409542 RMS 0.000588984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002955945 RMS 0.000403720 Search for a local minimum. Step number 10 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -1.55D-04 DEPred=-9.47D-05 R= 1.64D+00 TightC=F SS= 1.41D+00 RLast= 3.77D-01 DXNew= 1.8719D+00 1.1300D+00 Trust test= 1.64D+00 RLast= 3.77D-01 DXMaxT set to 1.13D+00 ITU= 1 1 1 0 1 1 -1 1 1 0 Eigenvalues --- -0.00806 0.00013 0.00236 0.00237 0.00366 Eigenvalues --- 0.01189 0.01443 0.01682 0.01757 0.01764 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01785 Eigenvalues --- 0.03309 0.03993 0.04854 0.05136 0.05233 Eigenvalues --- 0.05428 0.05520 0.05572 0.05686 0.08334 Eigenvalues --- 0.09045 0.10884 0.11797 0.12678 0.13758 Eigenvalues --- 0.15145 0.15893 0.15961 0.15996 0.16000 Eigenvalues --- 0.16000 0.16003 0.16069 0.16526 0.21374 Eigenvalues --- 0.21851 0.21996 0.22003 0.22217 0.23012 Eigenvalues --- 0.23758 0.24650 0.27567 0.28222 0.28567 Eigenvalues --- 0.28714 0.30971 0.33774 0.34614 0.34725 Eigenvalues --- 0.34754 0.34797 0.34807 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34845 Eigenvalues --- 0.34857 0.35660 0.38220 0.38648 0.41243 Eigenvalues --- 0.41774 0.41876 0.43302 0.49830 0.85901 Use linear search instead of GDIIS. RFO step: Lambda=-8.25617806D-03 EMin=-8.05952743D-03 I= 1 Eig= -8.06D-03 Dot1= 7.61D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 7.61D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -5.81D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.13610648 RMS(Int)= 0.00487196 Iteration 2 RMS(Cart)= 0.01100700 RMS(Int)= 0.00028703 Iteration 3 RMS(Cart)= 0.00004448 RMS(Int)= 0.00028571 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00028571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92997 -0.00119 0.00000 -0.04119 -0.04119 2.88878 R2 2.86222 -0.00082 0.00000 -0.01469 -0.01469 2.84753 R3 2.07241 0.00013 0.00000 0.00724 0.00724 2.07965 R4 2.06847 -0.00010 0.00000 -0.00308 -0.00308 2.06538 R5 2.88231 0.00021 0.00000 0.01276 0.01276 2.89507 R6 2.07142 0.00051 0.00000 0.00809 0.00809 2.07951 R7 2.06305 -0.00003 0.00000 0.00534 0.00534 2.06840 R8 2.57183 -0.00179 0.00000 -0.00872 -0.00872 2.56312 R9 2.28772 -0.00296 0.00000 -0.01733 -0.01733 2.27039 R10 2.71738 0.00091 0.00000 0.02277 0.02277 2.74016 R11 2.87045 -0.00004 0.00000 0.00071 0.00071 2.87115 R12 2.07282 -0.00001 0.00000 -0.00007 -0.00007 2.07275 R13 2.07314 -0.00010 0.00000 -0.00295 -0.00295 2.07019 R14 2.07026 -0.00000 0.00000 -0.00261 -0.00261 2.06766 R15 2.06787 -0.00006 0.00000 -0.00133 -0.00133 2.06654 R16 2.06783 -0.00007 0.00000 -0.00129 -0.00129 2.06654 R17 2.64856 0.00050 0.00000 0.00072 0.00072 2.64928 R18 2.64768 -0.00026 0.00000 0.00484 0.00484 2.65251 R19 2.63555 0.00022 0.00000 0.01118 0.01117 2.64672 R20 2.05647 -0.00001 0.00000 -0.00189 -0.00189 2.05458 R21 2.63836 0.00033 0.00000 -0.00097 -0.00098 2.63738 R22 2.05400 0.00004 0.00000 0.00016 0.00016 2.05416 R23 2.63653 0.00038 0.00000 0.00916 0.00917 2.64570 R24 2.05355 0.00002 0.00000 -0.00020 -0.00020 2.05336 R25 2.63760 0.00019 0.00000 -0.00269 -0.00268 2.63492 R26 2.05406 0.00003 0.00000 0.00057 0.00057 2.05463 R27 2.05596 0.00022 0.00000 0.00745 0.00745 2.06340 A1 1.96000 -0.00003 0.00000 -0.02394 -0.02413 1.93587 A2 1.90658 -0.00028 0.00000 -0.02547 -0.02559 1.88098 A3 1.87843 0.00022 0.00000 0.02866 0.02887 1.90731 A4 1.91788 0.00010 0.00000 0.00848 0.00781 1.92569 A5 1.93373 -0.00009 0.00000 0.01343 0.01353 1.94725 A6 1.86430 0.00008 0.00000 -0.00026 -0.00011 1.86419 A7 1.92877 0.00032 0.00000 0.03376 0.03317 1.96193 A8 1.89537 -0.00012 0.00000 0.02335 0.02225 1.91762 A9 1.92085 0.00020 0.00000 0.00412 0.00457 1.92542 A10 1.85553 0.00020 0.00000 0.02264 0.02130 1.87683 A11 1.98947 -0.00048 0.00000 -0.05715 -0.05699 1.93248 A12 1.86971 -0.00012 0.00000 -0.02446 -0.02443 1.84528 A13 2.09643 0.00082 0.00000 0.01010 0.01007 2.10650 A14 2.11794 0.00058 0.00000 0.02022 0.02019 2.13813 A15 2.06880 -0.00141 0.00000 -0.03026 -0.03029 2.03852 A16 2.14270 0.00043 0.00000 0.01644 0.01644 2.15915 A17 1.86617 0.00025 0.00000 0.01561 0.01562 1.88179 A18 1.91813 0.00011 0.00000 0.01268 0.01270 1.93083 A19 1.91929 0.00013 0.00000 0.00352 0.00360 1.92289 A20 1.93443 -0.00022 0.00000 -0.00966 -0.00984 1.92459 A21 1.93371 -0.00030 0.00000 -0.01437 -0.01447 1.91924 A22 1.89228 0.00003 0.00000 -0.00725 -0.00747 1.88481 A23 1.91999 0.00014 0.00000 -0.00261 -0.00262 1.91737 A24 1.93102 -0.00016 0.00000 -0.00420 -0.00421 1.92681 A25 1.93042 -0.00010 0.00000 -0.00161 -0.00161 1.92881 A26 1.89565 0.00002 0.00000 0.00295 0.00294 1.89859 A27 1.89544 0.00001 0.00000 0.00231 0.00231 1.89775 A28 1.89044 0.00010 0.00000 0.00345 0.00345 1.89388 A29 2.10369 0.00019 0.00000 0.04012 0.03978 2.14347 A30 2.11414 -0.00034 0.00000 -0.04097 -0.04124 2.07289 A31 2.06524 0.00015 0.00000 0.00155 0.00114 2.06638 A32 2.11029 -0.00000 0.00000 -0.00140 -0.00146 2.10883 A33 2.08359 0.00001 0.00000 -0.00056 -0.00053 2.08306 A34 2.08928 -0.00001 0.00000 0.00198 0.00200 2.09128 A35 2.09708 -0.00015 0.00000 -0.00133 -0.00140 2.09568 A36 2.09047 0.00006 0.00000 -0.00135 -0.00131 2.08915 A37 2.09562 0.00009 0.00000 0.00269 0.00273 2.09835 A38 2.08665 -0.00002 0.00000 0.00074 0.00051 2.08717 A39 2.09813 0.00000 0.00000 0.00166 0.00151 2.09964 A40 2.09839 0.00002 0.00000 -0.00253 -0.00267 2.09571 A41 2.09552 0.00010 0.00000 0.00008 0.00003 2.09555 A42 2.09584 0.00006 0.00000 0.00289 0.00291 2.09875 A43 2.09181 -0.00016 0.00000 -0.00295 -0.00293 2.08889 A44 2.11156 -0.00008 0.00000 0.00011 -0.00000 2.11156 A45 2.08275 0.00008 0.00000 -0.00151 -0.00150 2.08125 A46 2.08883 -0.00000 0.00000 0.00153 0.00153 2.09036 D1 -3.02433 -0.00026 0.00000 -0.07197 -0.07200 -3.09633 D2 -0.99537 0.00009 0.00000 -0.01217 -0.01167 -1.00704 D3 1.04623 -0.00001 0.00000 -0.02576 -0.02558 1.02065 D4 1.12647 -0.00017 0.00000 -0.04878 -0.04927 1.07720 D5 -3.12776 0.00018 0.00000 0.01102 0.01105 -3.11670 D6 -1.08615 0.00008 0.00000 -0.00256 -0.00285 -1.08901 D7 -0.89148 -0.00024 0.00000 -0.05070 -0.05090 -0.94239 D8 1.13748 0.00011 0.00000 0.00911 0.00943 1.14690 D9 -3.10411 0.00001 0.00000 -0.00448 -0.00448 -3.10859 D10 1.43544 0.00017 0.00000 0.18908 0.18909 1.62453 D11 -1.68926 0.00030 0.00000 0.13983 0.13988 -1.54937 D12 -2.72179 -0.00014 0.00000 0.14627 0.14617 -2.57562 D13 0.43670 -0.00001 0.00000 0.09703 0.09696 0.53366 D14 -0.66570 -0.00003 0.00000 0.15939 0.15943 -0.50628 D15 2.49278 0.00010 0.00000 0.11015 0.11022 2.60300 D16 -2.21953 -0.00036 0.00000 -0.15576 -0.15539 -2.37492 D17 0.91670 -0.00019 0.00000 -0.14106 -0.14059 0.77611 D18 2.01006 -0.00050 0.00000 -0.21436 -0.21464 1.79542 D19 -1.13689 -0.00033 0.00000 -0.19967 -0.19984 -1.33673 D20 -0.04559 -0.00021 0.00000 -0.16680 -0.16704 -0.21263 D21 3.09064 -0.00004 0.00000 -0.15210 -0.15225 2.93839 D22 -0.02016 0.00022 0.00000 0.02341 0.02326 0.00310 D23 3.12665 0.00005 0.00000 0.00897 0.00913 3.13578 D24 -3.13828 0.00014 0.00000 0.06924 0.06919 -3.06910 D25 -1.03749 0.00009 0.00000 0.07410 0.07418 -0.96330 D26 1.04432 0.00028 0.00000 0.07521 0.07517 1.11949 D27 -3.14150 0.00001 0.00000 0.00524 0.00525 -3.13624 D28 -1.04698 0.00002 0.00000 0.00455 0.00455 -1.04243 D29 1.04780 -0.00002 0.00000 0.00507 0.00508 1.05289 D30 1.05134 -0.00014 0.00000 -0.01419 -0.01411 1.03723 D31 -3.13732 -0.00013 0.00000 -0.01489 -0.01481 3.13105 D32 -1.04254 -0.00018 0.00000 -0.01436 -0.01428 -1.05682 D33 -1.05016 0.00015 0.00000 0.01090 0.01081 -1.03935 D34 1.04436 0.00016 0.00000 0.01020 0.01012 1.05447 D35 3.13914 0.00012 0.00000 0.01073 0.01064 -3.13340 D36 -3.11916 0.00006 0.00000 -0.00990 -0.01098 -3.13014 D37 0.03032 0.00007 0.00000 -0.01187 -0.01273 0.01759 D38 0.00601 -0.00007 0.00000 0.03757 0.03765 0.04365 D39 -3.12770 -0.00006 0.00000 0.03560 0.03590 -3.09180 D40 3.11985 -0.00006 0.00000 0.00770 0.00662 3.12647 D41 -0.03168 -0.00001 0.00000 0.02375 0.02286 -0.00882 D42 -0.00521 0.00006 0.00000 -0.04086 -0.04078 -0.04599 D43 3.12644 0.00012 0.00000 -0.02482 -0.02455 3.10190 D44 -0.00198 0.00002 0.00000 -0.00486 -0.00503 -0.00701 D45 -3.13819 0.00006 0.00000 -0.00832 -0.00828 3.13671 D46 3.13170 0.00001 0.00000 -0.00290 -0.00328 3.12842 D47 -0.00451 0.00005 0.00000 -0.00636 -0.00654 -0.01105 D48 -0.00298 0.00003 0.00000 -0.02538 -0.02527 -0.02825 D49 -3.13989 0.00005 0.00000 0.00897 0.00911 -3.13078 D50 3.13322 -0.00001 0.00000 -0.02193 -0.02201 3.11121 D51 -0.00369 0.00001 0.00000 0.01243 0.01237 0.00868 D52 0.00377 -0.00004 0.00000 0.02214 0.02224 0.02600 D53 -3.13281 -0.00003 0.00000 0.01806 0.01794 -3.11488 D54 3.14068 -0.00006 0.00000 -0.01221 -0.01205 3.12863 D55 0.00410 -0.00005 0.00000 -0.01628 -0.01635 -0.01225 D56 0.00038 -0.00001 0.00000 0.01142 0.01122 0.01160 D57 -3.13124 -0.00006 0.00000 -0.00467 -0.00508 -3.13633 D58 3.13697 -0.00001 0.00000 0.01550 0.01551 -3.13071 D59 0.00535 -0.00007 0.00000 -0.00058 -0.00079 0.00456 Item Value Threshold Converged? Maximum Force 0.002956 0.000450 NO RMS Force 0.000404 0.000300 NO Maximum Displacement 0.403546 0.001800 NO RMS Displacement 0.137879 0.001200 NO Predicted change in Energy=-2.221549D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040095 -0.255887 -0.352225 2 6 0 0.173325 -0.369770 1.157190 3 6 0 1.653218 -0.506098 1.529168 4 8 0 2.053170 -1.409713 2.458243 5 6 0 1.147036 -2.300610 3.156678 6 6 0 1.956782 -3.078494 4.180216 7 1 0 1.304055 -3.767475 4.724676 8 1 0 2.743163 -3.655326 3.685489 9 1 0 2.424325 -2.397433 4.896767 10 1 0 0.352270 -1.731319 3.654007 11 1 0 0.676185 -2.991538 2.448842 12 8 0 2.509310 0.174446 1.031750 13 1 0 -0.212976 0.530426 1.658546 14 1 0 -0.406135 -1.205977 1.560948 15 6 0 -1.498677 -0.060284 -0.676074 16 6 0 -2.078795 1.206311 -0.833040 17 6 0 -3.442967 1.340276 -1.120661 18 6 0 -4.242442 0.205215 -1.263105 19 6 0 -3.665309 -1.065355 -1.150432 20 6 0 -2.306086 -1.192538 -0.866659 21 1 0 -1.859983 -2.185786 -0.784739 22 1 0 -4.273165 -1.956862 -1.284116 23 1 0 -5.299079 0.304616 -1.496158 24 1 0 -3.874647 2.331423 -1.234145 25 1 0 -1.457258 2.092980 -0.735090 26 1 0 0.333592 -1.181735 -0.815114 27 1 0 0.571292 0.561704 -0.742477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528677 0.000000 3 C 2.543532 1.532003 0.000000 4 O 3.689418 2.511580 1.356342 0.000000 5 C 4.231143 2.945200 2.474931 1.450030 0.000000 6 C 5.700671 4.433575 3.706405 2.399857 1.519349 7 H 6.317667 5.054691 4.579276 3.355135 2.152897 8 H 5.967064 4.877626 3.969300 2.650472 2.159286 9 H 6.181546 4.812780 3.938589 2.657018 2.160730 10 H 4.287277 2.849549 2.776432 2.103888 1.096851 11 H 3.980304 2.965619 2.824501 2.097223 1.095497 12 O 2.932583 2.401819 1.201440 2.180025 3.535111 13 H 2.165959 1.100427 2.138645 3.088539 3.479770 14 H 2.167231 1.094549 2.175264 2.625800 2.481313 15 C 1.506851 2.500446 3.872503 4.925497 5.168060 16 C 2.554506 3.393684 4.737118 5.894850 6.214687 17 C 3.836374 4.603307 6.033389 7.111857 7.253951 18 C 4.324584 5.068277 6.562130 7.489402 7.406761 19 C 3.799282 4.532556 5.981617 6.770681 6.575387 20 C 2.505329 3.304602 4.678384 5.486826 5.416560 21 H 2.687669 3.347140 4.529690 5.141205 4.958842 22 H 4.656245 5.315084 6.718728 7.370695 7.015512 23 H 5.411068 6.119008 7.625240 8.522428 8.365912 24 H 4.709113 5.422270 6.800346 7.922679 8.121106 25 H 2.769858 3.507801 4.642966 5.898249 6.421202 26 H 1.100501 2.138915 2.773726 3.704564 4.205794 27 H 1.092953 2.152849 2.733337 4.040676 4.871112 6 7 8 9 10 6 C 0.000000 7 H 1.094158 0.000000 8 H 1.093565 1.778628 0.000000 9 H 1.093566 1.778099 1.775147 0.000000 10 H 2.160148 2.489611 3.069066 2.506307 0.000000 11 H 2.155260 2.485099 2.498461 3.066153 1.773555 12 O 4.560674 5.534355 4.665209 4.643291 3.893712 13 H 4.908256 5.493131 5.510697 5.100372 3.068689 14 H 3.993777 4.415336 4.520073 4.534177 2.287368 15 C 6.680819 7.125073 7.066878 7.204774 4.996795 16 C 7.731634 8.189653 8.203895 8.129929 5.888406 17 C 8.762540 9.098972 9.291034 9.198099 6.829053 18 C 8.879350 9.077412 9.391008 9.442647 7.002822 19 C 8.004776 8.155545 8.435792 8.684854 6.298180 20 C 6.870213 7.136277 7.230650 7.552857 5.271960 21 H 6.325773 6.547253 6.582662 7.118961 4.980268 22 H 8.362370 8.395790 8.764167 9.124352 6.769828 23 H 9.813978 9.943947 10.354142 10.383715 7.912457 24 H 9.622270 9.976124 10.190161 9.981343 7.633264 25 H 7.909491 8.472239 8.380220 8.182195 6.096214 26 H 5.584421 6.190082 5.672752 6.202796 4.502825 27 H 6.277224 7.012025 6.489010 6.632594 4.963365 11 12 13 14 15 11 H 0.000000 12 O 3.923258 0.000000 13 H 3.717446 2.816104 0.000000 14 H 2.268920 3.268859 1.749838 0.000000 15 C 4.804932 4.362995 2.729912 2.740535 0.000000 16 C 5.998550 5.058942 3.185295 3.787889 1.401941 17 C 6.962282 6.435964 4.337360 4.785058 2.437107 18 C 6.941950 7.131161 4.987825 4.968298 2.818393 19 C 5.959322 6.665204 4.728158 4.241883 2.435051 20 C 4.808627 5.353564 3.704913 3.082738 1.403649 21 H 4.187771 5.287821 4.007503 2.928472 2.158728 22 H 6.285030 7.477144 5.597410 4.859233 3.415334 23 H 7.882350 8.208423 5.989290 5.963950 3.904964 24 H 7.912546 7.109272 5.001908 5.688262 3.417154 25 H 6.367207 4.747227 3.117580 4.154488 2.154471 26 H 3.747821 3.159729 3.057651 2.488665 2.152717 27 H 4.777138 2.655892 2.526058 3.063630 2.162418 16 17 18 19 20 16 C 0.000000 17 C 1.400585 0.000000 18 C 2.422502 1.395641 0.000000 19 C 2.788948 2.416067 1.400045 0.000000 20 C 2.409827 2.787860 2.420817 1.394341 0.000000 21 H 3.399490 3.879664 3.409080 2.155991 1.091907 22 H 3.876131 3.403978 2.162397 1.087265 2.151247 23 H 3.409253 2.158411 1.086590 2.159989 3.405253 24 H 2.156814 1.087014 2.157979 3.404252 3.874756 25 H 1.087237 2.158302 3.405834 3.875961 3.395946 26 H 3.394510 4.551516 4.802542 4.014621 2.640203 27 H 2.728861 4.106516 4.854912 4.556592 3.372253 21 22 23 24 25 21 H 0.000000 22 H 2.474921 0.000000 23 H 4.305299 2.492337 0.000000 24 H 4.966489 4.307053 2.491105 0.000000 25 H 4.297963 4.963062 4.305468 2.479855 0.000000 26 H 2.412635 4.694997 5.865155 5.497922 3.733270 27 H 3.669003 5.486831 5.924136 4.810407 2.541629 26 27 26 H 0.000000 27 H 1.761067 0.000000 Stoichiometry C11H14O2 Framework group C1[X(C11H14O2)] Deg. of freedom 75 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 0.397368 0.880295 0.703782 2 6 0 -0.687025 0.425375 -0.272944 3 6 0 -2.055460 1.034550 0.048499 4 8 0 -3.176733 0.271921 0.020046 5 6 0 -3.180499 -1.141760 -0.302564 6 6 0 -4.626090 -1.608623 -0.329568 7 1 0 -4.667508 -2.676254 -0.565431 8 1 0 -5.097897 -1.444407 0.643219 9 1 0 -5.192080 -1.059370 -1.087105 10 1 0 -2.706236 -1.317274 -1.275885 11 1 0 -2.620164 -1.703200 0.453031 12 8 0 -2.196566 2.195042 0.325637 13 1 0 -0.420537 0.730169 -1.296187 14 1 0 -0.744959 -0.667427 -0.294484 15 6 0 1.739445 0.312620 0.320151 16 6 0 2.650333 0.999961 -0.494271 17 6 0 3.881687 0.426844 -0.836240 18 6 0 4.219910 -0.840329 -0.359071 19 6 0 3.336170 -1.518039 0.489362 20 6 0 2.112847 -0.941307 0.828551 21 1 0 1.429419 -1.471952 1.494585 22 1 0 3.599654 -2.494953 0.887309 23 1 0 5.178406 -1.284237 -0.613841 24 1 0 4.572296 0.974228 -1.472660 25 1 0 2.396216 1.992462 -0.858206 26 1 0 0.109859 0.536443 1.708872 27 1 0 0.417794 1.972546 0.737202 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6988664 0.3180891 0.2834115 Standard basis: 6-31G(d) (6D, 7F) There are 223 symmetry adapted cartesian basis functions of A symmetry. There are 223 symmetry adapted basis functions of A symmetry. 223 basis functions, 420 primitive gaussians, 223 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 736.2111165306 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 223 RedAO= T EigKep= 4.76D-04 NBF= 223 NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 223 Initial guess from the checkpoint file: "/scratch/webmo-5066/608903/Gau-4793.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999507 0.031123 0.002315 0.003388 Ang= 3.60 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -578.056220957 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0095 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 0.003559039 -0.000081031 -0.001967407 2 6 0.003430165 -0.004149090 0.014302076 3 6 -0.006032808 -0.002458519 0.002324784 4 8 -0.006196801 -0.009193560 0.008681489 5 6 0.000296978 0.002496845 -0.001371235 6 6 0.001627543 0.002523713 -0.001917088 7 1 -0.000457704 -0.000490286 0.000290644 8 1 0.000527047 -0.000400307 0.000345846 9 1 0.000447483 -0.000101981 0.000481724 10 1 0.000729794 0.001569788 -0.000818995 11 1 -0.000103494 0.000408132 -0.002167253 12 8 0.006785072 0.009968040 -0.009545366 13 1 0.001892932 -0.000419187 -0.000632811 14 1 -0.001442829 0.000653291 -0.002177629 15 6 -0.003196200 -0.004538139 -0.009537334 16 6 -0.001122877 -0.001301154 0.001484554 17 6 0.003247622 -0.001193769 0.001720399 18 6 0.001675729 -0.002156878 -0.002159914 19 6 -0.001053197 0.001647497 0.000856959 20 6 -0.002120366 0.000182483 0.002313475 21 1 -0.001156228 0.002178089 -0.000305174 22 1 -0.000307000 0.000445264 -0.000287292 23 1 -0.000170586 0.000161547 0.000533899 24 1 0.000063764 -0.000143095 -0.000042392 25 1 0.000090588 0.000600220 0.000470685 26 1 -0.001648595 0.002713794 -0.001423542 27 1 0.000634930 0.001078293 0.000546898 ------------------------------------------------------------------- Cartesian Forces: Max 0.014302076 RMS 0.003451621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014433020 RMS 0.002478612 Search for a local minimum. Step number 11 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 11 10 ITU= 0 1 1 1 0 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00019 0.00237 0.00240 0.00364 0.00544 Eigenvalues --- 0.01463 0.01682 0.01746 0.01764 0.01765 Eigenvalues --- 0.01765 0.01766 0.01767 0.01782 0.01986 Eigenvalues --- 0.03947 0.04143 0.04848 0.05187 0.05299 Eigenvalues --- 0.05423 0.05549 0.05602 0.06017 0.08884 Eigenvalues --- 0.09321 0.10984 0.12669 0.12844 0.13850 Eigenvalues --- 0.15876 0.15925 0.15987 0.15997 0.15998 Eigenvalues --- 0.16003 0.16005 0.16080 0.21132 0.21882 Eigenvalues --- 0.21994 0.21998 0.22261 0.22633 0.23827 Eigenvalues --- 0.24619 0.26207 0.28206 0.28477 0.28651 Eigenvalues --- 0.29785 0.31118 0.34600 0.34730 0.34741 Eigenvalues --- 0.34786 0.34800 0.34809 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34833 0.34859 Eigenvalues --- 0.34892 0.38160 0.38495 0.41111 0.41658 Eigenvalues --- 0.41784 0.42751 0.49064 0.57284 2.40016 RFO step: Lambda=-4.48889344D-04 EMin= 1.88904054D-04 Quartic linear search produced a step of -0.79698. Iteration 1 RMS(Cart)= 0.21136916 RMS(Int)= 0.02777595 Iteration 2 RMS(Cart)= 0.08967428 RMS(Int)= 0.00217518 Iteration 3 RMS(Cart)= 0.00383905 RMS(Int)= 0.00013360 Iteration 4 RMS(Cart)= 0.00000866 RMS(Int)= 0.00013355 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88878 0.00788 0.03283 -0.00915 0.02368 2.91246 R2 2.84753 0.00445 0.01170 -0.00395 0.00775 2.85529 R3 2.07965 -0.00224 -0.00577 -0.00096 -0.00673 2.07292 R4 2.06538 0.00097 0.00246 -0.00057 0.00189 2.06727 R5 2.89507 -0.00358 -0.01017 0.00239 -0.00778 2.88729 R6 2.07951 -0.00130 -0.00645 0.00492 -0.00152 2.07798 R7 2.06840 -0.00054 -0.00426 0.00057 -0.00369 2.06471 R8 2.56312 0.00362 0.00695 -0.00721 -0.00027 2.56285 R9 2.27039 0.01443 0.01381 -0.00383 0.00999 2.28038 R10 2.74016 -0.00809 -0.01815 0.00374 -0.01442 2.72574 R11 2.87115 -0.00018 -0.00056 -0.00025 -0.00081 2.87034 R12 2.07275 -0.00009 0.00005 -0.00032 -0.00027 2.07248 R13 2.07019 0.00119 0.00235 -0.00031 0.00203 2.07222 R14 2.06766 0.00073 0.00208 -0.00013 0.00195 2.06961 R15 2.06654 0.00043 0.00106 -0.00021 0.00086 2.06739 R16 2.06654 0.00044 0.00103 -0.00022 0.00081 2.06735 R17 2.64928 -0.00241 -0.00058 0.00219 0.00165 2.65094 R18 2.65251 0.00028 -0.00386 -0.00094 -0.00476 2.64776 R19 2.64672 -0.00354 -0.00890 0.00010 -0.00880 2.63793 R20 2.05458 0.00058 0.00150 0.00039 0.00189 2.05647 R21 2.63738 -0.00062 0.00078 0.00184 0.00259 2.63996 R22 2.05416 -0.00015 -0.00013 0.00018 0.00005 2.05421 R23 2.64570 -0.00306 -0.00731 0.00052 -0.00683 2.63887 R24 2.05336 0.00007 0.00016 0.00010 0.00026 2.05362 R25 2.63492 -0.00007 0.00213 0.00134 0.00347 2.63840 R26 2.05463 -0.00016 -0.00045 0.00014 -0.00032 2.05432 R27 2.06340 -0.00248 -0.00594 0.00075 -0.00519 2.05821 A1 1.93587 0.00434 0.01923 -0.00519 0.01415 1.95002 A2 1.88098 0.00146 0.02040 -0.00544 0.01504 1.89603 A3 1.90731 -0.00272 -0.02301 0.00518 -0.01793 1.88937 A4 1.92569 -0.00262 -0.00623 -0.00083 -0.00673 1.91896 A5 1.94725 -0.00094 -0.01078 0.00505 -0.00577 1.94148 A6 1.86419 0.00038 0.00009 0.00117 0.00119 1.86538 A7 1.96193 -0.00387 -0.02643 0.01023 -0.01596 1.94597 A8 1.91762 0.00090 -0.01773 0.00234 -0.01488 1.90273 A9 1.92542 -0.00027 -0.00364 0.00122 -0.00269 1.92273 A10 1.87683 -0.00020 -0.01698 0.00366 -0.01268 1.86415 A11 1.93248 0.00365 0.04542 -0.00856 0.03680 1.96928 A12 1.84528 0.00004 0.01947 -0.01000 0.00945 1.85474 A13 2.10650 -0.00658 -0.00802 -0.00024 -0.00827 2.09823 A14 2.13813 -0.00264 -0.01609 0.00570 -0.01039 2.12774 A15 2.03852 0.00922 0.02414 -0.00566 0.01847 2.05699 A16 2.15915 -0.00468 -0.01311 0.00348 -0.00962 2.14953 A17 1.88179 -0.00291 -0.01245 0.00162 -0.01084 1.87095 A18 1.93083 -0.00032 -0.01012 0.00330 -0.00682 1.92401 A19 1.92289 -0.00021 -0.00287 0.00028 -0.00262 1.92027 A20 1.92459 0.00173 0.00785 -0.00142 0.00650 1.93109 A21 1.91924 0.00210 0.01153 -0.00255 0.00902 1.92826 A22 1.88481 -0.00033 0.00595 -0.00127 0.00476 1.88958 A23 1.91737 -0.00034 0.00209 0.00033 0.00242 1.91978 A24 1.92681 0.00079 0.00335 -0.00124 0.00212 1.92893 A25 1.92881 0.00060 0.00128 0.00001 0.00129 1.93010 A26 1.89859 -0.00028 -0.00234 0.00009 -0.00226 1.89633 A27 1.89775 -0.00018 -0.00184 0.00046 -0.00138 1.89637 A28 1.89388 -0.00062 -0.00275 0.00039 -0.00236 1.89153 A29 2.14347 -0.00677 -0.03171 0.00324 -0.02894 2.11453 A30 2.07289 0.00756 0.03287 -0.00303 0.02934 2.10223 A31 2.06638 -0.00076 -0.00091 0.00067 -0.00062 2.06576 A32 2.10883 0.00039 0.00117 0.00003 0.00122 2.11005 A33 2.08306 -0.00000 0.00042 0.00046 0.00086 2.08392 A34 2.09128 -0.00039 -0.00160 -0.00051 -0.00213 2.08915 A35 2.09568 0.00087 0.00112 -0.00030 0.00077 2.09645 A36 2.08915 -0.00043 0.00105 0.00016 0.00122 2.09038 A37 2.09835 -0.00045 -0.00217 0.00013 -0.00202 2.09633 A38 2.08717 -0.00014 -0.00041 0.00021 -0.00031 2.08686 A39 2.09964 -0.00008 -0.00120 -0.00023 -0.00142 2.09823 A40 2.09571 0.00024 0.00213 0.00022 0.00237 2.09809 A41 2.09555 -0.00053 -0.00002 0.00016 0.00008 2.09562 A42 2.09875 -0.00030 -0.00232 0.00075 -0.00154 2.09721 A43 2.08889 0.00083 0.00233 -0.00091 0.00145 2.09034 A44 2.11156 0.00022 0.00000 0.00004 0.00007 2.11163 A45 2.08125 0.00008 0.00120 -0.00152 -0.00032 2.08093 A46 2.09036 -0.00029 -0.00122 0.00147 0.00026 2.09062 D1 -3.09633 0.00151 0.05738 0.01021 0.06760 -3.02873 D2 -1.00704 -0.00065 0.00930 0.02309 0.03215 -0.97489 D3 1.02065 -0.00023 0.02039 0.01302 0.03334 1.05400 D4 1.07720 0.00119 0.03927 0.01782 0.05731 1.13451 D5 -3.11670 -0.00098 -0.00881 0.03069 0.02186 -3.09484 D6 -1.08901 -0.00056 0.00228 0.02062 0.02305 -1.06595 D7 -0.94239 0.00137 0.04057 0.01667 0.05733 -0.88506 D8 1.14690 -0.00080 -0.00751 0.02955 0.02188 1.16878 D9 -3.10859 -0.00037 0.00357 0.01948 0.02307 -3.08552 D10 1.62453 -0.00196 -0.15070 -0.20293 -0.35363 1.27090 D11 -1.54937 -0.00072 -0.11149 -0.17024 -0.28173 -1.83111 D12 -2.57562 0.00095 -0.11649 -0.21358 -0.33003 -2.90565 D13 0.53366 0.00219 -0.07728 -0.18088 -0.25814 0.27553 D14 -0.50628 -0.00089 -0.12706 -0.20943 -0.33651 -0.84279 D15 2.60300 0.00036 -0.08784 -0.17674 -0.26462 2.33839 D16 -2.37492 -0.00093 0.12384 -0.23947 -0.11580 -2.49072 D17 0.77611 -0.00103 0.11205 -0.21346 -0.10171 0.67439 D18 1.79542 0.00048 0.17106 -0.25116 -0.07992 1.71550 D19 -1.33673 0.00037 0.15927 -0.22515 -0.06584 -1.40257 D20 -0.21263 -0.00137 0.13313 -0.23681 -0.10349 -0.31612 D21 2.93839 -0.00148 0.12134 -0.21080 -0.08940 2.84899 D22 0.00310 -0.00046 -0.01853 -0.00233 -0.02066 -0.01756 D23 3.13578 -0.00042 -0.00728 -0.02685 -0.03433 3.10145 D24 -3.06910 0.00008 -0.05514 0.05223 -0.00288 -3.07198 D25 -0.96330 0.00017 -0.05912 0.05348 -0.00568 -0.96898 D26 1.11949 -0.00057 -0.05991 0.05418 -0.00573 1.11377 D27 -3.13624 -0.00011 -0.00419 0.00535 0.00116 -3.13508 D28 -1.04243 -0.00018 -0.00363 0.00488 0.00125 -1.04118 D29 1.05289 -0.00005 -0.00405 0.00457 0.00051 1.05340 D30 1.03723 0.00107 0.01125 0.00115 0.01237 1.04960 D31 3.13105 0.00099 0.01180 0.00069 0.01246 -3.13967 D32 -1.05682 0.00112 0.01138 0.00037 0.01172 -1.04510 D33 -1.03935 -0.00091 -0.00862 0.00519 -0.00340 -1.04274 D34 1.05447 -0.00098 -0.00806 0.00472 -0.00331 1.05116 D35 -3.13340 -0.00085 -0.00848 0.00441 -0.00404 -3.13744 D36 -3.13014 0.00048 0.00875 0.01698 0.02546 -3.10468 D37 0.01759 0.00044 0.01015 0.02167 0.03160 0.04919 D38 0.04365 -0.00090 -0.03000 -0.01553 -0.04552 -0.00186 D39 -3.09180 -0.00094 -0.02861 -0.01084 -0.03938 -3.13118 D40 3.12647 -0.00012 -0.00528 -0.01536 -0.02092 3.10556 D41 -0.00882 -0.00051 -0.01822 -0.01396 -0.03239 -0.04121 D42 -0.04599 0.00095 0.03250 0.01593 0.04845 0.00246 D43 3.10190 0.00056 0.01956 0.01733 0.03697 3.13887 D44 -0.00701 0.00006 0.00401 0.00371 0.00766 0.00065 D45 3.13671 0.00018 0.00660 0.00794 0.01454 -3.13194 D46 3.12842 0.00011 0.00262 -0.00100 0.00152 3.12993 D47 -0.01105 0.00022 0.00521 0.00323 0.00839 -0.00266 D48 -0.02825 0.00069 0.02014 0.00810 0.02826 0.00001 D49 -3.13078 -0.00015 -0.00726 0.00229 -0.00494 -3.13572 D50 3.11121 0.00057 0.01754 0.00385 0.02136 3.13257 D51 0.00868 -0.00027 -0.00986 -0.00196 -0.01184 -0.00316 D52 0.02600 -0.00068 -0.01772 -0.00773 -0.02543 0.00057 D53 -3.11488 -0.00043 -0.01430 -0.00673 -0.02105 -3.13593 D54 3.12863 0.00016 0.00961 -0.00195 0.00768 3.13631 D55 -0.01225 0.00040 0.01303 -0.00095 0.01206 -0.00019 D56 0.01160 -0.00017 -0.00894 -0.00445 -0.01344 -0.00184 D57 -3.13633 0.00022 0.00405 -0.00586 -0.00190 -3.13823 D58 -3.13071 -0.00041 -0.01236 -0.00544 -0.01780 3.13468 D59 0.00456 -0.00002 0.00063 -0.00686 -0.00627 -0.00171 Item Value Threshold Converged? Maximum Force 0.014433 0.000450 NO RMS Force 0.002479 0.000300 NO Maximum Displacement 1.235959 0.001800 NO RMS Displacement 0.288089 0.001200 NO Predicted change in Energy=-4.310851D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.069933 -0.433705 -0.432474 2 6 0 0.169952 -0.531978 1.086774 3 6 0 1.658459 -0.644934 1.412398 4 8 0 2.076478 -1.439678 2.428728 5 6 0 1.173505 -2.194505 3.262633 6 6 0 2.010914 -2.869808 4.334932 7 1 0 1.368138 -3.463800 4.993305 8 1 0 2.753921 -3.532070 3.880811 9 1 0 2.536653 -2.124280 4.938762 10 1 0 0.429166 -1.528539 3.715650 11 1 0 0.644046 -2.943096 2.661170 12 8 0 2.493778 -0.023169 0.802618 13 1 0 -0.191596 0.388829 1.566943 14 1 0 -0.419607 -1.349196 1.509076 15 6 0 -1.521730 -0.164720 -0.753273 16 6 0 -2.095473 1.093891 -0.519595 17 6 0 -3.448040 1.324026 -0.776934 18 6 0 -4.252128 0.295103 -1.273316 19 6 0 -3.693767 -0.962831 -1.509637 20 6 0 -2.340518 -1.187576 -1.249787 21 1 0 -1.909150 -2.169651 -1.438781 22 1 0 -4.309383 -1.768939 -1.900775 23 1 0 -5.304042 0.473942 -1.479395 24 1 0 -3.871591 2.308978 -0.597692 25 1 0 -1.472900 1.903257 -0.143311 26 1 0 0.248474 -1.373981 -0.899140 27 1 0 0.576482 0.353627 -0.831205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541206 0.000000 3 C 2.536830 1.527888 0.000000 4 O 3.715580 2.501919 1.356202 0.000000 5 C 4.277893 2.916415 2.461650 1.442402 0.000000 6 C 5.743926 4.405124 3.689918 2.383943 1.518919 7 H 6.378762 5.029137 4.566529 3.343033 2.155045 8 H 6.014852 4.846038 3.953309 2.635447 2.160773 9 H 6.205039 4.793173 3.923637 2.642104 2.161599 10 H 4.319107 2.823351 2.756244 2.092295 1.096711 11 H 4.046905 2.918386 2.805355 2.089535 1.096574 12 O 2.875171 2.395788 1.206724 2.196559 3.536877 13 H 2.165417 1.099620 2.124912 3.038136 3.378236 14 H 2.174859 1.092595 2.196290 2.661651 2.515455 15 C 1.510953 2.526349 3.877414 4.969682 5.245171 16 C 2.538495 3.218078 4.565974 5.702346 5.983729 17 C 3.823595 4.473033 5.894600 6.959498 7.075085 18 C 4.327694 5.080244 6.559860 7.534311 7.497364 19 C 3.817386 4.674966 6.106199 7.002416 6.926898 20 C 2.528216 3.491673 4.834615 5.753683 5.807253 21 H 2.721926 3.658287 4.814750 5.601402 5.621981 22 H 4.680993 5.524488 6.917777 7.722190 7.543471 23 H 5.414403 6.128760 7.621730 8.567814 8.459672 24 H 4.690652 5.219438 6.583883 7.654487 7.786942 25 H 2.741044 3.184720 4.326536 5.512593 5.949417 26 H 1.096941 2.158469 2.804064 3.797448 4.341578 27 H 1.093951 2.151326 2.683571 4.011619 4.858901 6 7 8 9 10 6 C 0.000000 7 H 1.095191 0.000000 8 H 1.094018 1.778397 0.000000 9 H 1.093994 1.778402 1.774355 0.000000 10 H 2.164357 2.501861 3.073418 2.508468 0.000000 11 H 2.162217 2.496858 2.507187 3.072434 1.777379 12 O 4.562209 5.537767 4.674969 4.639418 3.874857 13 H 4.809525 5.386602 5.422500 5.012806 2.945944 14 H 4.025563 4.450554 4.523422 4.593797 2.370980 15 C 6.759209 7.228999 7.148074 7.260138 5.063326 16 C 7.492647 7.947403 8.017463 7.849005 5.584643 17 C 8.574357 8.911482 9.150987 8.965297 6.584311 18 C 8.983029 9.218855 9.502473 9.514771 7.080251 19 C 8.386831 8.611968 8.788094 9.041512 6.679987 20 C 7.276946 7.609962 7.600854 7.934881 5.695872 21 H 7.013764 7.333973 7.204059 7.774334 5.696218 22 H 8.946626 9.090388 9.296539 9.683684 7.352270 23 H 9.924497 10.095526 10.474287 10.460401 7.991751 24 H 9.260372 9.593695 9.903143 9.558855 7.199165 25 H 7.414430 7.953718 7.975108 7.623978 5.503331 26 H 5.721818 6.351527 5.812275 6.315046 4.620911 27 H 6.255965 7.008879 6.484055 6.578359 4.923224 11 12 13 14 15 11 H 0.000000 12 O 3.924500 0.000000 13 H 3.605185 2.822263 0.000000 14 H 2.235888 3.277995 1.753873 0.000000 15 C 4.905953 4.308728 2.731131 2.781345 0.000000 16 C 5.824045 4.904824 2.911271 3.590642 1.402815 17 C 6.839156 6.294054 4.119803 4.641483 2.434665 18 C 7.066727 7.065271 4.956186 5.013346 2.817260 19 C 6.335116 6.671972 4.853610 4.470126 2.434505 20 C 5.223509 5.379463 3.877742 3.365611 1.401132 21 H 4.891484 5.386746 4.304670 3.403196 2.154011 22 H 6.835674 7.525892 5.799759 5.189761 3.414863 23 H 8.012501 8.140068 5.951850 6.009367 3.903976 24 H 7.654767 6.922262 4.681345 5.453156 3.415441 25 H 5.986127 4.510037 2.619198 3.797139 2.156611 26 H 3.910806 3.124430 3.063123 2.499290 2.148769 27 H 4.803085 2.547033 2.518391 3.060836 2.162695 16 17 18 19 20 16 C 0.000000 17 C 1.395930 0.000000 18 C 2.420189 1.397009 0.000000 19 C 2.786545 2.413907 1.396428 0.000000 20 C 2.407970 2.785379 2.419327 1.396179 0.000000 21 H 3.395634 3.874532 3.404694 2.155527 1.089160 22 H 3.873609 3.401670 2.158067 1.087098 2.153648 23 H 3.405946 2.158897 1.086727 2.158290 3.405266 24 H 2.153400 1.087040 2.158001 3.401176 3.872377 25 H 1.088237 2.153640 3.403994 3.874734 3.395629 26 H 3.424695 4.578033 4.814693 4.010364 2.619271 27 H 2.790061 4.140217 4.849161 4.519774 3.325568 21 22 23 24 25 21 H 0.000000 22 H 2.476919 0.000000 23 H 4.302967 2.489462 0.000000 24 H 4.961525 4.303381 2.489312 0.000000 25 H 4.296177 4.961788 4.301826 2.474832 0.000000 26 H 2.362127 4.683303 5.880642 5.534438 3.778187 27 H 3.593667 5.433318 5.917363 4.864492 2.659797 26 27 26 H 0.000000 27 H 1.759782 0.000000 Stoichiometry C11H14O2 Framework group C1[X(C11H14O2)] Deg. of freedom 75 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 0.402972 0.857164 0.724607 2 6 0 -0.708878 0.307909 -0.190502 3 6 0 -2.053016 0.973720 0.100070 4 8 0 -3.199103 0.250774 0.044257 5 6 0 -3.232971 -1.148690 -0.303418 6 6 0 -4.693164 -1.564104 -0.352210 7 1 0 -4.772023 -2.626277 -0.607186 8 1 0 -5.170941 -1.400854 0.618334 9 1 0 -5.233618 -0.982512 -1.104861 10 1 0 -2.752476 -1.309695 -1.276032 11 1 0 -2.692008 -1.735578 0.448510 12 8 0 -2.139734 2.148867 0.360249 13 1 0 -0.459070 0.538895 -1.236162 14 1 0 -0.751265 -0.781547 -0.119415 15 6 0 1.761362 0.319622 0.338854 16 6 0 2.413924 0.761554 -0.821642 17 6 0 3.648905 0.229497 -1.196285 18 6 0 4.253365 -0.757504 -0.413923 19 6 0 3.614124 -1.206954 0.743392 20 6 0 2.378680 -0.671771 1.112952 21 1 0 1.885711 -1.023498 2.018237 22 1 0 4.078248 -1.970837 1.362142 23 1 0 5.217324 -1.168958 -0.701088 24 1 0 4.142627 0.591831 -2.094399 25 1 0 1.954341 1.537893 -1.430198 26 1 0 0.171963 0.581655 1.760952 27 1 0 0.380072 1.949693 0.673755 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7323926 0.3081321 0.2863881 Standard basis: 6-31G(d) (6D, 7F) There are 223 symmetry adapted cartesian basis functions of A symmetry. There are 223 symmetry adapted basis functions of A symmetry. 223 basis functions, 420 primitive gaussians, 223 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 735.8289638064 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 223 RedAO= T EigKep= 4.69D-04 NBF= 223 NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 223 Lowest energy guess from the checkpoint file: "/scratch/webmo-5066/608903/Gau-4793.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997069 0.076206 -0.005899 -0.003296 Ang= 8.78 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999032 0.042635 -0.009154 -0.005863 Ang= 5.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -578.057764983 A.U. after 13 cycles NFock= 13 Conv=0.71D-08 -V/T= 2.0095 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 0.000963297 0.000254539 0.000580636 2 6 0.001263850 -0.000213640 0.002714639 3 6 -0.002442006 0.000475500 0.000488968 4 8 -0.001652460 -0.002787994 0.003841117 5 6 -0.000041286 0.000695272 -0.000777988 6 6 0.000428716 0.000575640 -0.000516208 7 1 -0.000112575 -0.000087371 0.000066549 8 1 0.000144013 -0.000108556 0.000092615 9 1 0.000128137 -0.000008858 0.000128483 10 1 0.000068472 0.000513999 -0.000486388 11 1 -0.000077224 0.000064663 -0.000642269 12 8 0.002663970 0.002040218 -0.003801981 13 1 0.000445838 -0.000789513 0.000518920 14 1 -0.000018499 -0.000634045 -0.000209427 15 6 -0.002056857 -0.001949378 -0.000128484 16 6 -0.000234792 -0.000169424 -0.001063208 17 6 0.001088764 -0.000355663 -0.000234312 18 6 0.000361804 -0.000701890 -0.000128474 19 6 -0.000215967 0.000773439 -0.000113745 20 6 -0.000322478 0.000327726 -0.000044261 21 1 -0.000484684 0.000634573 0.000082230 22 1 -0.000090558 0.000114881 0.000073941 23 1 -0.000007891 0.000004969 0.000115613 24 1 -0.000019085 -0.000082560 0.000078012 25 1 -0.000110708 0.000168599 0.000085754 26 1 -0.000020835 0.000906184 -0.000768723 27 1 0.000351044 0.000338689 0.000047993 ------------------------------------------------------------------- Cartesian Forces: Max 0.003841117 RMS 0.001034691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004816441 RMS 0.000898499 Search for a local minimum. Step number 12 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 12 DE= -4.26D-04 DEPred=-4.31D-04 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 7.78D-01 DXNew= 1.9004D+00 2.3350D+00 Trust test= 9.88D-01 RLast= 7.78D-01 DXMaxT set to 1.90D+00 ITU= 1 0 1 1 1 0 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00029 0.00237 0.00238 0.00306 0.00424 Eigenvalues --- 0.01488 0.01654 0.01742 0.01764 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01781 0.01962 Eigenvalues --- 0.03998 0.04126 0.04858 0.05208 0.05366 Eigenvalues --- 0.05480 0.05531 0.05578 0.05998 0.09051 Eigenvalues --- 0.09182 0.10968 0.12676 0.12782 0.13810 Eigenvalues --- 0.15874 0.15916 0.15994 0.15997 0.16000 Eigenvalues --- 0.16003 0.16012 0.16078 0.21100 0.21877 Eigenvalues --- 0.21999 0.22007 0.22221 0.22650 0.23827 Eigenvalues --- 0.24507 0.26189 0.28267 0.28506 0.28652 Eigenvalues --- 0.29898 0.31159 0.34591 0.34727 0.34747 Eigenvalues --- 0.34787 0.34801 0.34810 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34814 0.34837 0.34869 Eigenvalues --- 0.34897 0.38159 0.38497 0.41062 0.41637 Eigenvalues --- 0.41785 0.42798 0.49862 0.60360 2.76784 RFO step: Lambda=-1.87541752D-04 EMin= 2.87658962D-04 Quartic linear search produced a step of 0.23268. Iteration 1 RMS(Cart)= 0.13446733 RMS(Int)= 0.00416587 Iteration 2 RMS(Cart)= 0.00836888 RMS(Int)= 0.00003168 Iteration 3 RMS(Cart)= 0.00002636 RMS(Int)= 0.00002957 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91246 0.00154 -0.00408 -0.00777 -0.01185 2.90061 R2 2.85529 0.00206 -0.00161 -0.00027 -0.00189 2.85340 R3 2.07292 -0.00046 0.00012 0.00019 0.00031 2.07323 R4 2.06727 0.00043 -0.00028 0.00082 0.00054 2.06781 R5 2.88729 -0.00131 0.00116 -0.00086 0.00030 2.88759 R6 2.07798 -0.00058 0.00153 0.00162 0.00315 2.08113 R7 2.06471 0.00040 0.00038 0.00187 0.00225 2.06696 R8 2.56285 0.00161 -0.00209 -0.00363 -0.00572 2.55713 R9 2.28038 0.00482 -0.00171 -0.00278 -0.00449 2.27589 R10 2.72574 -0.00243 0.00195 0.00124 0.00319 2.72893 R11 2.87034 -0.00000 -0.00002 -0.00029 -0.00032 2.87002 R12 2.07248 0.00006 -0.00008 -0.00009 -0.00016 2.07232 R13 2.07222 0.00035 -0.00021 0.00021 0.00000 2.07223 R14 2.06961 0.00015 -0.00015 0.00005 -0.00011 2.06950 R15 2.06739 0.00013 -0.00011 -0.00018 -0.00029 2.06711 R16 2.06735 0.00013 -0.00011 -0.00018 -0.00029 2.06705 R17 2.65094 -0.00050 0.00055 0.00025 0.00081 2.65175 R18 2.64776 -0.00003 0.00002 0.00041 0.00043 2.64818 R19 2.63793 -0.00106 0.00055 0.00032 0.00087 2.63880 R20 2.05647 0.00009 0.00000 -0.00000 -0.00000 2.05647 R21 2.63996 -0.00037 0.00037 0.00006 0.00043 2.64039 R22 2.05421 -0.00005 0.00005 0.00003 0.00008 2.05429 R23 2.63887 -0.00115 0.00054 0.00053 0.00107 2.63994 R24 2.05362 -0.00001 0.00001 0.00002 0.00004 2.05365 R25 2.63840 -0.00002 0.00019 -0.00000 0.00018 2.63858 R26 2.05432 -0.00006 0.00006 0.00004 0.00010 2.05442 R27 2.05821 -0.00078 0.00053 0.00012 0.00065 2.05886 A1 1.95002 0.00210 -0.00232 0.00343 0.00108 1.95110 A2 1.89603 0.00005 -0.00245 -0.00243 -0.00489 1.89113 A3 1.88937 -0.00078 0.00255 0.00468 0.00723 1.89660 A4 1.91896 -0.00096 0.00025 -0.00359 -0.00338 1.91559 A5 1.94148 -0.00050 0.00180 0.00095 0.00273 1.94421 A6 1.86538 0.00002 0.00025 -0.00332 -0.00304 1.86234 A7 1.94597 -0.00051 0.00400 0.00521 0.00914 1.95511 A8 1.90273 0.00051 0.00171 0.00709 0.00867 1.91140 A9 1.92273 0.00020 0.00044 0.00352 0.00402 1.92675 A10 1.86415 -0.00015 0.00201 0.00349 0.00530 1.86945 A11 1.96928 0.00006 -0.00470 -0.01338 -0.01807 1.95121 A12 1.85474 -0.00008 -0.00348 -0.00578 -0.00929 1.84545 A13 2.09823 -0.00422 0.00042 -0.00715 -0.00678 2.09145 A14 2.12774 0.00088 0.00228 0.00801 0.01024 2.13797 A15 2.05699 0.00334 -0.00275 -0.00097 -0.00376 2.05323 A16 2.14953 -0.00327 0.00159 -0.00311 -0.00152 2.14801 A17 1.87095 -0.00059 0.00111 0.00161 0.00272 1.87367 A18 1.92401 -0.00028 0.00137 0.00137 0.00274 1.92675 A19 1.92027 -0.00015 0.00023 -0.00001 0.00022 1.92049 A20 1.93109 0.00059 -0.00078 -0.00109 -0.00188 1.92921 A21 1.92826 0.00061 -0.00127 -0.00076 -0.00203 1.92623 A22 1.88958 -0.00017 -0.00063 -0.00109 -0.00173 1.88785 A23 1.91978 -0.00012 -0.00005 0.00051 0.00046 1.92025 A24 1.92893 0.00021 -0.00049 -0.00097 -0.00146 1.92747 A25 1.93010 0.00016 -0.00007 -0.00031 -0.00038 1.92972 A26 1.89633 -0.00007 0.00016 0.00015 0.00031 1.89664 A27 1.89637 -0.00004 0.00022 0.00039 0.00061 1.89698 A28 1.89153 -0.00016 0.00025 0.00025 0.00050 1.89203 A29 2.11453 -0.00161 0.00252 0.00349 0.00600 2.12053 A30 2.10223 0.00220 -0.00277 -0.00256 -0.00534 2.09689 A31 2.06576 -0.00057 0.00012 -0.00079 -0.00068 2.06508 A32 2.11005 0.00027 -0.00006 0.00041 0.00035 2.11040 A33 2.08392 0.00006 0.00008 0.00100 0.00107 2.08500 A34 2.08915 -0.00033 -0.00003 -0.00143 -0.00146 2.08769 A35 2.09645 0.00028 -0.00015 0.00022 0.00007 2.09652 A36 2.09038 -0.00012 -0.00002 -0.00066 -0.00068 2.08969 A37 2.09633 -0.00016 0.00016 0.00045 0.00061 2.09693 A38 2.08686 -0.00014 0.00005 -0.00048 -0.00043 2.08643 A39 2.09823 0.00003 0.00002 0.00030 0.00033 2.09855 A40 2.09809 0.00011 -0.00007 0.00018 0.00011 2.09819 A41 2.09562 -0.00004 0.00002 0.00012 0.00014 2.09577 A42 2.09721 -0.00013 0.00032 0.00038 0.00070 2.09791 A43 2.09034 0.00016 -0.00034 -0.00049 -0.00084 2.08950 A44 2.11163 0.00020 0.00002 0.00052 0.00053 2.11216 A45 2.08093 0.00010 -0.00042 0.00009 -0.00034 2.08059 A46 2.09062 -0.00030 0.00042 -0.00060 -0.00018 2.09044 D1 -3.02873 -0.00005 -0.00102 -0.02266 -0.02372 -3.05244 D2 -0.97489 -0.00022 0.00476 -0.01084 -0.00603 -0.98092 D3 1.05400 0.00010 0.00181 -0.01171 -0.00991 1.04409 D4 1.13451 -0.00021 0.00187 -0.01872 -0.01690 1.11761 D5 -3.09484 -0.00038 0.00766 -0.00690 0.00079 -3.09406 D6 -1.06595 -0.00006 0.00470 -0.00777 -0.00310 -1.06905 D7 -0.88506 0.00015 0.00150 -0.01602 -0.01455 -0.89961 D8 1.16878 -0.00002 0.00728 -0.00420 0.00314 1.17192 D9 -3.08552 0.00030 0.00433 -0.00507 -0.00075 -3.08626 D10 1.27090 0.00030 -0.03829 -0.03216 -0.07044 1.20046 D11 -1.83111 -0.00014 -0.03301 -0.03671 -0.06971 -1.90082 D12 -2.90565 0.00108 -0.04278 -0.03540 -0.07818 -2.98383 D13 0.27553 0.00065 -0.03750 -0.03995 -0.07745 0.19807 D14 -0.84279 0.00019 -0.04121 -0.04120 -0.08241 -0.92520 D15 2.33839 -0.00024 -0.03593 -0.04575 -0.08168 2.25670 D16 -2.49072 -0.00027 -0.06310 -0.07911 -0.14218 -2.63290 D17 0.67439 -0.00055 -0.05638 -0.07326 -0.12957 0.54483 D18 1.71550 -0.00051 -0.06854 -0.09281 -0.16138 1.55412 D19 -1.40257 -0.00079 -0.06182 -0.08696 -0.14877 -1.55134 D20 -0.31612 -0.00036 -0.06295 -0.08064 -0.14365 -0.45977 D21 2.84899 -0.00064 -0.05623 -0.07479 -0.13104 2.71796 D22 -0.01756 -0.00003 0.00060 0.01731 0.01784 0.00028 D23 3.10145 0.00021 -0.00586 0.01182 0.00603 3.10747 D24 -3.07198 0.00016 0.01543 -0.01296 0.00246 -3.06952 D25 -0.96898 0.00035 0.01594 -0.01251 0.00343 -0.96554 D26 1.11377 -0.00013 0.01616 -0.01301 0.00315 1.11692 D27 -3.13508 -0.00006 0.00149 0.00120 0.00269 -3.13239 D28 -1.04118 -0.00008 0.00135 0.00109 0.00244 -1.03873 D29 1.05340 -0.00004 0.00130 0.00058 0.00188 1.05528 D30 1.04960 0.00031 -0.00040 -0.00083 -0.00123 1.04837 D31 -3.13967 0.00029 -0.00055 -0.00093 -0.00147 -3.14115 D32 -1.04510 0.00033 -0.00059 -0.00145 -0.00204 -1.04714 D33 -1.04274 -0.00025 0.00173 0.00173 0.00345 -1.03930 D34 1.05116 -0.00027 0.00158 0.00162 0.00320 1.05437 D35 -3.13744 -0.00023 0.00154 0.00111 0.00264 -3.13481 D36 -3.10468 -0.00036 0.00337 -0.00684 -0.00344 -3.10811 D37 0.04919 -0.00036 0.00439 -0.00496 -0.00054 0.04865 D38 -0.00186 0.00012 -0.00183 -0.00242 -0.00426 -0.00612 D39 -3.13118 0.00013 -0.00081 -0.00055 -0.00136 -3.13254 D40 3.10556 0.00028 -0.00333 0.00623 0.00293 3.10849 D41 -0.04121 0.00026 -0.00222 0.00929 0.00710 -0.03411 D42 0.00246 -0.00012 0.00178 0.00170 0.00349 0.00594 D43 3.13887 -0.00013 0.00289 0.00477 0.00765 -3.13666 D44 0.00065 -0.00002 0.00061 0.00155 0.00217 0.00283 D45 -3.13194 -0.00010 0.00146 0.00133 0.00278 -3.12915 D46 3.12993 -0.00003 -0.00041 -0.00031 -0.00071 3.12923 D47 -0.00266 -0.00010 0.00043 -0.00054 -0.00010 -0.00275 D48 0.00001 -0.00008 0.00070 0.00009 0.00078 0.00079 D49 -3.13572 -0.00008 0.00097 -0.00063 0.00034 -3.13539 D50 3.13257 -0.00001 -0.00015 0.00031 0.00016 3.13273 D51 -0.00316 -0.00001 0.00012 -0.00041 -0.00029 -0.00344 D52 0.00057 0.00008 -0.00074 -0.00080 -0.00155 -0.00097 D53 -3.13593 0.00003 -0.00072 -0.00232 -0.00305 -3.13897 D54 3.13631 0.00008 -0.00102 -0.00008 -0.00110 3.13521 D55 -0.00019 0.00003 -0.00100 -0.00160 -0.00260 -0.00279 D56 -0.00184 0.00002 -0.00052 -0.00011 -0.00062 -0.00247 D57 -3.13823 0.00003 -0.00163 -0.00320 -0.00481 3.14014 D58 3.13468 0.00007 -0.00053 0.00141 0.00087 3.13555 D59 -0.00171 0.00008 -0.00164 -0.00168 -0.00332 -0.00503 Item Value Threshold Converged? Maximum Force 0.004816 0.000450 NO RMS Force 0.000898 0.000300 NO Maximum Displacement 0.523606 0.001800 NO RMS Displacement 0.135501 0.001200 NO Predicted change in Energy=-1.496618D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062066 -0.439349 -0.486989 2 6 0 0.204451 -0.617984 1.014040 3 6 0 1.693863 -0.776253 1.316591 4 8 0 2.089595 -1.498363 2.390386 5 6 0 1.163300 -2.144981 3.289970 6 6 0 1.978400 -2.760869 4.413758 7 1 0 1.316406 -3.273241 5.119846 8 1 0 2.692890 -3.486348 4.014099 9 1 0 2.535107 -1.988629 4.952464 10 1 0 0.446693 -1.416991 3.688829 11 1 0 0.601296 -2.920966 2.756607 12 8 0 2.548713 -0.248847 0.652111 13 1 0 -0.143755 0.273902 1.558209 14 1 0 -0.381088 -1.453468 1.408353 15 6 0 -1.519084 -0.160106 -0.768208 16 6 0 -2.121388 1.047857 -0.384608 17 6 0 -3.479332 1.277454 -0.615219 18 6 0 -4.261173 0.297740 -1.232596 19 6 0 -3.674980 -0.911090 -1.615616 20 6 0 -2.316597 -1.134920 -1.382632 21 1 0 -1.864853 -2.080029 -1.682156 22 1 0 -4.272744 -1.679827 -2.098957 23 1 0 -5.316894 0.476684 -1.418202 24 1 0 -3.923544 2.224887 -0.320612 25 1 0 -1.517619 1.821108 0.086349 26 1 0 0.246276 -1.356470 -1.004150 27 1 0 0.578237 0.364296 -0.863179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534936 0.000000 3 C 2.539624 1.528049 0.000000 4 O 3.745723 2.494627 1.353175 0.000000 5 C 4.321588 2.903613 2.459499 1.444088 0.000000 6 C 5.793986 4.392828 3.689459 2.387534 1.518752 7 H 6.431774 5.014426 4.565322 3.346335 2.155193 8 H 6.093749 4.839442 3.952116 2.636758 2.159462 9 H 6.223602 4.777217 3.923915 2.646333 2.161061 10 H 4.318804 2.802069 2.755628 2.095639 1.096624 11 H 4.137558 2.915090 2.804843 2.091161 1.096575 12 O 2.854822 2.400587 1.204351 2.189447 3.531713 13 H 2.167542 1.101285 2.130268 2.970066 3.249367 14 H 2.173139 1.093788 2.184597 2.659075 2.530574 15 C 1.509955 2.521237 3.879312 4.978978 5.253925 16 C 2.542257 3.184457 4.558244 5.649443 5.872470 17 C 3.826430 4.451677 5.891650 6.910265 6.965457 18 C 4.328018 5.082099 6.566146 7.528894 7.472978 19 C 3.814379 4.695848 6.118864 7.044379 6.999730 20 C 2.523669 3.516666 4.847498 5.812253 5.912961 21 H 2.714829 3.699873 4.832885 5.706277 5.822024 22 H 4.676220 5.555495 6.934177 7.788869 7.668603 23 H 5.414749 6.131831 7.628871 8.559337 8.428104 24 H 4.694343 5.186864 6.575905 7.574295 7.616300 25 H 2.749004 3.126549 4.309686 5.416592 5.760241 26 H 1.097105 2.149465 2.796069 3.865337 4.461182 27 H 1.094236 2.151405 2.701272 4.042201 4.887476 6 7 8 9 10 6 C 0.000000 7 H 1.095134 0.000000 8 H 1.093866 1.778425 0.000000 9 H 1.093838 1.778616 1.774426 0.000000 10 H 2.162789 2.499975 3.071391 2.506993 0.000000 11 H 2.160601 2.494069 2.505137 3.070939 1.776199 12 O 4.559112 5.534093 4.669600 4.638971 3.873591 13 H 4.676274 5.234458 5.312008 4.880196 2.783395 14 H 4.038433 4.468583 4.513519 4.620748 2.426339 15 C 6.771200 7.238839 7.188538 7.246106 5.030827 16 C 7.371497 7.796750 7.942601 7.706329 5.409565 17 C 8.448994 8.752079 9.067564 8.822690 6.418608 18 C 8.953696 9.176863 9.497691 9.469523 7.023156 19 C 8.469696 8.709773 8.881184 9.103073 6.736561 20 C 7.395191 7.749409 7.729740 8.025041 5.782304 21 H 7.238391 7.603380 7.429541 7.961544 5.884755 22 H 9.091804 9.267614 9.442088 9.806361 7.472658 23 H 9.885081 10.040353 10.458115 10.407549 7.930114 24 H 9.061179 9.342648 9.756286 9.342013 6.959731 25 H 7.207159 7.701959 7.831009 7.390382 5.227013 26 H 5.858866 6.505575 5.975376 6.412457 4.697645 27 H 6.290722 7.040821 6.564074 6.571704 4.889894 11 12 13 14 15 11 H 0.000000 12 O 3.919382 0.000000 13 H 3.492627 2.888540 0.000000 14 H 2.221805 3.256801 1.750026 0.000000 15 C 4.954057 4.309543 2.737172 2.775832 0.000000 16 C 5.747329 4.956417 2.878294 3.535530 1.403243 17 C 6.756290 6.346105 4.105725 4.599118 2.435683 18 C 7.065226 7.086991 4.974163 5.009631 2.818569 19 C 6.437583 6.656990 4.893560 4.504252 2.435151 20 C 5.370042 5.347574 3.918491 3.411343 1.401358 21 H 5.147007 5.318044 4.359259 3.485023 2.154289 22 H 6.990936 7.493221 5.851536 5.243800 3.415125 23 H 7.999877 8.165806 5.971727 6.006420 3.905298 24 H 7.511541 6.996833 4.650066 5.391531 3.416132 25 H 5.840150 4.597811 2.539236 3.709750 2.157656 26 H 4.088640 3.044872 3.062012 2.494627 2.145566 27 H 4.888387 2.560239 2.528352 3.063402 2.163972 16 17 18 19 20 16 C 0.000000 17 C 1.396391 0.000000 18 C 2.420835 1.397237 0.000000 19 C 2.786844 2.414289 1.396995 0.000000 20 C 2.408044 2.785754 2.420001 1.396276 0.000000 21 H 3.396043 3.875253 3.405618 2.155784 1.089503 22 H 3.873962 3.402424 2.159047 1.087150 2.153266 23 H 3.406731 2.159317 1.086746 2.158882 3.405924 24 H 2.153430 1.087082 2.158612 3.401936 3.872786 25 H 1.088235 2.153155 3.404021 3.875022 3.396230 26 H 3.430809 4.579189 4.806839 3.993558 2.600125 27 H 2.825643 4.166438 4.853946 4.503624 3.301143 21 22 23 24 25 21 H 0.000000 22 H 2.476252 0.000000 23 H 4.303840 2.490827 0.000000 24 H 4.962289 4.304793 2.490451 0.000000 25 H 4.297331 4.962139 4.301819 2.473283 0.000000 26 H 2.332401 4.660976 5.872032 5.539020 3.794406 27 H 3.551639 5.407180 5.922268 4.901246 2.723329 26 27 26 H 0.000000 27 H 1.758155 0.000000 Stoichiometry C11H14O2 Framework group C1[X(C11H14O2)] Deg. of freedom 75 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 0.425818 1.025347 0.535323 2 6 0 -0.715473 0.273551 -0.163453 3 6 0 -2.062079 0.969810 0.028398 4 8 0 -3.202176 0.240945 0.032518 5 6 0 -3.221410 -1.192937 -0.137778 6 6 0 -4.676896 -1.624827 -0.178234 7 1 0 -4.742391 -2.711489 -0.297379 8 1 0 -5.184836 -1.342953 0.748636 9 1 0 -5.195889 -1.148566 -1.015075 10 1 0 -2.710687 -1.474360 -1.066512 11 1 0 -2.702658 -1.677532 0.698010 12 8 0 -2.162281 2.164516 0.142840 13 1 0 -0.521817 0.235491 -1.246910 14 1 0 -0.745740 -0.767968 0.169254 15 6 0 1.769801 0.403449 0.240502 16 6 0 2.340030 0.462898 -1.040278 17 6 0 3.565238 -0.150602 -1.309332 18 6 0 4.241451 -0.839222 -0.298982 19 6 0 3.682770 -0.909715 0.979494 20 6 0 2.457465 -0.294119 1.242661 21 1 0 2.025652 -0.353376 2.241181 22 1 0 4.200881 -1.440639 1.774213 23 1 0 5.197851 -1.312468 -0.504787 24 1 0 3.994952 -0.082590 -2.305559 25 1 0 1.826018 1.006893 -1.830289 26 1 0 0.239011 1.009533 1.616291 27 1 0 0.395021 2.074541 0.226138 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7167805 0.3065332 0.2882513 Standard basis: 6-31G(d) (6D, 7F) There are 223 symmetry adapted cartesian basis functions of A symmetry. There are 223 symmetry adapted basis functions of A symmetry. 223 basis functions, 420 primitive gaussians, 223 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 735.9533580629 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 223 RedAO= T EigKep= 4.70D-04 NBF= 223 NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 223 Initial guess from the checkpoint file: "/scratch/webmo-5066/608903/Gau-4793.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.995446 0.095241 -0.003443 -0.002086 Ang= 10.94 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -578.057951480 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -V/T= 2.0095 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 0.001451519 -0.000307176 -0.000517053 2 6 0.001680156 -0.000575749 0.005751934 3 6 -0.004996066 0.001322571 0.001284710 4 8 -0.002431235 -0.004966471 0.007484134 5 6 0.000045189 0.000546391 -0.000989360 6 6 0.000789967 0.000712733 -0.000936204 7 1 -0.000160354 -0.000035323 0.000045079 8 1 0.000277917 -0.000210196 0.000212448 9 1 0.000231231 -0.000004808 0.000266902 10 1 0.000152937 0.000856141 -0.000836366 11 1 0.000015455 0.000084568 -0.000862573 12 8 0.005039949 0.003654642 -0.007483617 13 1 0.000914593 -0.001187381 0.000148475 14 1 -0.000355633 -0.000468317 -0.000906369 15 6 -0.003176927 -0.002345692 -0.000408583 16 6 -0.000202380 -0.000075619 -0.001597169 17 6 0.001434240 -0.000539490 -0.000384928 18 6 0.000703351 -0.000956987 -0.000300903 19 6 -0.000330027 0.001112183 0.000123237 20 6 -0.000661745 0.000379677 0.000107195 21 1 -0.000594018 0.000952190 0.000073665 22 1 -0.000153729 0.000203898 0.000089337 23 1 0.000004912 -0.000018427 0.000164954 24 1 -0.000074482 -0.000164456 0.000104011 25 1 -0.000116709 0.000177740 0.000095540 26 1 0.000126302 0.001432960 -0.000991609 27 1 0.000385587 0.000420398 0.000263112 ------------------------------------------------------------------- Cartesian Forces: Max 0.007484134 RMS 0.001881990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009306616 RMS 0.001392739 Search for a local minimum. Step number 13 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -1.86D-04 DEPred=-1.50D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 4.02D-01 DXNew= 3.1962D+00 1.2055D+00 Trust test= 1.25D+00 RLast= 4.02D-01 DXMaxT set to 1.90D+00 ITU= 1 1 0 1 1 1 0 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00025 0.00221 0.00237 0.00306 0.00439 Eigenvalues --- 0.01456 0.01645 0.01737 0.01764 0.01765 Eigenvalues --- 0.01765 0.01765 0.01770 0.01780 0.01941 Eigenvalues --- 0.03882 0.04084 0.04874 0.05184 0.05335 Eigenvalues --- 0.05484 0.05541 0.05581 0.06028 0.08804 Eigenvalues --- 0.09228 0.10979 0.12781 0.12805 0.13834 Eigenvalues --- 0.15855 0.15890 0.15979 0.15997 0.15999 Eigenvalues --- 0.16002 0.16005 0.16086 0.20513 0.21798 Eigenvalues --- 0.21999 0.22001 0.22224 0.22494 0.23682 Eigenvalues --- 0.24467 0.26368 0.28114 0.28495 0.28685 Eigenvalues --- 0.29827 0.31061 0.34619 0.34725 0.34768 Eigenvalues --- 0.34788 0.34797 0.34809 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34833 0.34875 Eigenvalues --- 0.34939 0.38196 0.38505 0.41272 0.41450 Eigenvalues --- 0.41787 0.42565 0.47668 0.54935 2.69222 RFO step: Lambda=-3.14140134D-04 EMin= 2.49063208D-04 Quartic linear search produced a step of 1.06210. Iteration 1 RMS(Cart)= 0.21282346 RMS(Int)= 0.01408655 Iteration 2 RMS(Cart)= 0.03547426 RMS(Int)= 0.00024709 Iteration 3 RMS(Cart)= 0.00060182 RMS(Int)= 0.00005595 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00005595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90061 0.00335 -0.01258 -0.00258 -0.01516 2.88545 R2 2.85340 0.00318 -0.00200 0.00241 0.00041 2.85381 R3 2.07323 -0.00069 0.00033 -0.00046 -0.00013 2.07309 R4 2.06781 0.00044 0.00057 0.00119 0.00176 2.06957 R5 2.88759 -0.00157 0.00032 -0.00324 -0.00292 2.88468 R6 2.08113 -0.00118 0.00334 -0.00060 0.00275 2.08387 R7 2.06696 0.00022 0.00239 0.00186 0.00426 2.07122 R8 2.55713 0.00477 -0.00608 0.00415 -0.00192 2.55521 R9 2.27589 0.00931 -0.00476 0.00080 -0.00396 2.27193 R10 2.72893 -0.00367 0.00338 -0.00148 0.00190 2.73083 R11 2.87002 0.00012 -0.00034 0.00015 -0.00018 2.86984 R12 2.07232 0.00016 -0.00017 0.00041 0.00023 2.07255 R13 2.07223 0.00035 0.00000 -0.00003 -0.00003 2.07220 R14 2.06950 0.00014 -0.00011 0.00004 -0.00008 2.06943 R15 2.06711 0.00024 -0.00031 0.00007 -0.00023 2.06688 R16 2.06705 0.00025 -0.00031 0.00007 -0.00025 2.06681 R17 2.65175 -0.00086 0.00086 -0.00004 0.00083 2.65257 R18 2.64818 -0.00003 0.00045 -0.00037 0.00009 2.64827 R19 2.63880 -0.00146 0.00093 -0.00041 0.00051 2.63931 R20 2.05647 0.00010 -0.00000 -0.00008 -0.00008 2.05639 R21 2.64039 -0.00066 0.00046 -0.00047 -0.00001 2.64038 R22 2.05429 -0.00008 0.00009 0.00001 0.00009 2.05438 R23 2.63994 -0.00177 0.00114 -0.00058 0.00056 2.64049 R24 2.05365 -0.00004 0.00004 -0.00006 -0.00002 2.05363 R25 2.63858 -0.00011 0.00019 -0.00018 0.00002 2.63860 R26 2.05442 -0.00010 0.00011 -0.00009 0.00001 2.05443 R27 2.05886 -0.00109 0.00069 -0.00043 0.00026 2.05912 A1 1.95110 0.00252 0.00115 0.00513 0.00622 1.95731 A2 1.89113 0.00023 -0.00520 0.00164 -0.00353 1.88760 A3 1.89660 -0.00113 0.00767 0.00168 0.00931 1.90591 A4 1.91559 -0.00103 -0.00359 -0.00072 -0.00431 1.91128 A5 1.94421 -0.00065 0.00290 -0.00321 -0.00042 1.94379 A6 1.86234 -0.00003 -0.00323 -0.00485 -0.00806 1.85428 A7 1.95511 -0.00116 0.00971 0.00033 0.00986 1.96497 A8 1.91140 0.00074 0.00920 0.00725 0.01618 1.92757 A9 1.92675 -0.00012 0.00427 0.00125 0.00560 1.93235 A10 1.86945 -0.00024 0.00563 0.00157 0.00677 1.87622 A11 1.95121 0.00087 -0.01919 -0.00789 -0.02705 1.92415 A12 1.84545 -0.00001 -0.00986 -0.00227 -0.01221 1.83323 A13 2.09145 -0.00472 -0.00720 -0.00835 -0.01558 2.07587 A14 2.13797 -0.00027 0.01087 0.00520 0.01604 2.15402 A15 2.05323 0.00500 -0.00400 0.00341 -0.00061 2.05262 A16 2.14801 -0.00310 -0.00161 -0.00390 -0.00551 2.14250 A17 1.87367 -0.00106 0.00289 -0.00034 0.00255 1.87622 A18 1.92675 -0.00048 0.00291 -0.00212 0.00079 1.92754 A19 1.92049 -0.00011 0.00023 0.00063 0.00087 1.92136 A20 1.92921 0.00100 -0.00200 0.00096 -0.00104 1.92816 A21 1.92623 0.00090 -0.00216 0.00096 -0.00120 1.92502 A22 1.88785 -0.00023 -0.00183 -0.00010 -0.00194 1.88591 A23 1.92025 -0.00029 0.00049 -0.00013 0.00036 1.92061 A24 1.92747 0.00045 -0.00155 0.00039 -0.00115 1.92632 A25 1.92972 0.00032 -0.00040 0.00013 -0.00028 1.92945 A26 1.89664 -0.00011 0.00033 0.00000 0.00033 1.89697 A27 1.89698 -0.00007 0.00064 -0.00027 0.00037 1.89735 A28 1.89203 -0.00032 0.00053 -0.00013 0.00040 1.89242 A29 2.12053 -0.00233 0.00637 0.00191 0.00826 2.12879 A30 2.09689 0.00311 -0.00567 -0.00057 -0.00627 2.09063 A31 2.06508 -0.00077 -0.00072 -0.00093 -0.00166 2.06342 A32 2.11040 0.00034 0.00038 0.00047 0.00085 2.11125 A33 2.08500 0.00004 0.00114 0.00159 0.00272 2.08772 A34 2.08769 -0.00038 -0.00155 -0.00205 -0.00361 2.08408 A35 2.09652 0.00038 0.00007 0.00026 0.00033 2.09685 A36 2.08969 -0.00011 -0.00073 -0.00028 -0.00101 2.08869 A37 2.09693 -0.00027 0.00065 0.00002 0.00067 2.09760 A38 2.08643 -0.00014 -0.00046 -0.00050 -0.00096 2.08547 A39 2.09855 0.00001 0.00035 0.00012 0.00047 2.09902 A40 2.09819 0.00012 0.00012 0.00036 0.00048 2.09867 A41 2.09577 -0.00007 0.00015 0.00022 0.00037 2.09614 A42 2.09791 -0.00022 0.00074 -0.00003 0.00072 2.09863 A43 2.08950 0.00029 -0.00089 -0.00019 -0.00108 2.08841 A44 2.11216 0.00026 0.00056 0.00051 0.00107 2.11323 A45 2.08059 0.00008 -0.00036 -0.00010 -0.00047 2.08012 A46 2.09044 -0.00034 -0.00020 -0.00040 -0.00061 2.08983 D1 -3.05244 0.00034 -0.02519 -0.01371 -0.03901 -3.09146 D2 -0.98092 -0.00020 -0.00640 -0.00680 -0.01314 -0.99406 D3 1.04409 0.00015 -0.01053 -0.00458 -0.01513 1.02896 D4 1.11761 -0.00011 -0.01795 -0.01712 -0.03517 1.08243 D5 -3.09406 -0.00065 0.00083 -0.01021 -0.00930 -3.10336 D6 -1.06905 -0.00029 -0.00329 -0.00799 -0.01129 -1.08034 D7 -0.89961 0.00040 -0.01545 -0.01317 -0.02868 -0.92828 D8 1.17192 -0.00014 0.00333 -0.00626 -0.00280 1.16911 D9 -3.08626 0.00022 -0.00079 -0.00404 -0.00479 -3.09105 D10 1.20046 0.00023 -0.07481 -0.06918 -0.14398 1.05648 D11 -1.90082 -0.00033 -0.07404 -0.08121 -0.15525 -2.05607 D12 -2.98383 0.00146 -0.08303 -0.06427 -0.14731 -3.13114 D13 0.19807 0.00090 -0.08226 -0.07630 -0.15858 0.03950 D14 -0.92520 0.00037 -0.08753 -0.07269 -0.16021 -1.08541 D15 2.25670 -0.00020 -0.08675 -0.08472 -0.17147 2.08523 D16 -2.63290 -0.00018 -0.15101 -0.06875 -0.21971 -2.85260 D17 0.54483 -0.00078 -0.13761 -0.07774 -0.21526 0.32956 D18 1.55412 -0.00025 -0.17141 -0.07887 -0.25030 1.30382 D19 -1.55134 -0.00085 -0.15801 -0.08786 -0.24586 -1.79720 D20 -0.45977 -0.00056 -0.15257 -0.07289 -0.22554 -0.68530 D21 2.71796 -0.00117 -0.13917 -0.08187 -0.22109 2.49686 D22 0.00028 -0.00019 0.01895 -0.00521 0.01368 0.01395 D23 3.10747 0.00029 0.00640 0.00340 0.00986 3.11733 D24 -3.06952 0.00024 0.00261 0.00035 0.00296 -3.06656 D25 -0.96554 0.00051 0.00365 0.00008 0.00373 -0.96181 D26 1.11692 -0.00014 0.00335 -0.00097 0.00237 1.11929 D27 -3.13239 -0.00015 0.00286 -0.00329 -0.00043 -3.13283 D28 -1.03873 -0.00018 0.00260 -0.00312 -0.00052 -1.03925 D29 1.05528 -0.00007 0.00199 -0.00295 -0.00095 1.05433 D30 1.04837 0.00052 -0.00131 -0.00106 -0.00236 1.04601 D31 -3.14115 0.00049 -0.00157 -0.00089 -0.00245 3.13958 D32 -1.04714 0.00059 -0.00217 -0.00072 -0.00288 -1.05002 D33 -1.03930 -0.00042 0.00366 -0.00218 0.00148 -1.03781 D34 1.05437 -0.00045 0.00340 -0.00200 0.00139 1.05576 D35 -3.13481 -0.00034 0.00280 -0.00183 0.00096 -3.13384 D36 -3.10811 -0.00041 -0.00365 -0.00687 -0.01055 -3.11867 D37 0.04865 -0.00045 -0.00058 -0.00760 -0.00820 0.04045 D38 -0.00612 0.00023 -0.00452 0.00496 0.00044 -0.00568 D39 -3.13254 0.00020 -0.00145 0.00423 0.00279 -3.12975 D40 3.10849 0.00030 0.00312 0.00730 0.01037 3.11887 D41 -0.03411 0.00022 0.00754 0.00787 0.01538 -0.01873 D42 0.00594 -0.00021 0.00370 -0.00442 -0.00071 0.00523 D43 -3.13666 -0.00028 0.00813 -0.00384 0.00430 -3.13236 D44 0.00283 -0.00008 0.00231 -0.00207 0.00023 0.00306 D45 -3.12915 -0.00017 0.00296 -0.00227 0.00069 -3.12846 D46 3.12923 -0.00004 -0.00075 -0.00131 -0.00206 3.12716 D47 -0.00275 -0.00013 -0.00010 -0.00150 -0.00160 -0.00436 D48 0.00079 -0.00010 0.00083 -0.00147 -0.00063 0.00016 D49 -3.13539 -0.00009 0.00036 0.00081 0.00117 -3.13422 D50 3.13273 -0.00001 0.00017 -0.00127 -0.00110 3.13163 D51 -0.00344 0.00001 -0.00030 0.00100 0.00069 -0.00275 D52 -0.00097 0.00013 -0.00165 0.00201 0.00036 -0.00061 D53 -3.13897 0.00008 -0.00324 0.00189 -0.00135 -3.14033 D54 3.13521 0.00012 -0.00117 -0.00027 -0.00143 3.13377 D55 -0.00279 0.00007 -0.00276 -0.00038 -0.00315 -0.00594 D56 -0.00247 0.00003 -0.00066 0.00098 0.00031 -0.00216 D57 3.14014 0.00010 -0.00511 0.00040 -0.00472 3.13542 D58 3.13555 0.00007 0.00093 0.00110 0.00202 3.13757 D59 -0.00503 0.00015 -0.00352 0.00052 -0.00301 -0.00804 Item Value Threshold Converged? Maximum Force 0.009307 0.000450 NO RMS Force 0.001393 0.000300 NO Maximum Displacement 0.837331 0.001800 NO RMS Displacement 0.237871 0.001200 NO Predicted change in Energy=-2.439236D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061164 -0.476148 -0.544147 2 6 0 0.240617 -0.770768 0.923365 3 6 0 1.726422 -1.008990 1.179980 4 8 0 2.103898 -1.604036 2.333999 5 6 0 1.157057 -2.042292 3.333861 6 6 0 1.952012 -2.557618 4.520788 7 1 0 1.271966 -2.910304 5.303336 8 1 0 2.596195 -3.387391 4.216190 9 1 0 2.581772 -1.764825 4.934402 10 1 0 0.508904 -1.211415 3.637831 11 1 0 0.521422 -2.838047 2.927427 12 8 0 2.593383 -0.658168 0.424522 13 1 0 -0.074308 0.073941 1.558441 14 1 0 -0.347082 -1.626127 1.275892 15 6 0 -1.522603 -0.173805 -0.775243 16 6 0 -2.165243 0.907874 -0.152906 17 6 0 -3.524624 1.152188 -0.360424 18 6 0 -4.268856 0.313698 -1.194272 19 6 0 -3.642533 -0.769005 -1.817080 20 6 0 -2.283079 -1.007687 -1.606060 21 1 0 -1.801924 -1.857091 -2.090123 22 1 0 -4.209610 -1.428553 -2.469255 23 1 0 -5.325130 0.505922 -1.362589 24 1 0 -3.998333 2.003218 0.122485 25 1 0 -1.593953 1.576365 0.488117 26 1 0 0.229476 -1.353196 -1.135585 27 1 0 0.575428 0.347458 -0.884463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526913 0.000000 3 C 2.540078 1.526505 0.000000 4 O 3.774036 2.481137 1.352157 0.000000 5 C 4.356124 2.875261 2.455828 1.445095 0.000000 6 C 5.834292 4.366138 3.689192 2.390488 1.518654 7 H 6.472666 4.982513 4.563287 3.348941 2.155338 8 H 6.180430 4.820598 3.953717 2.639197 2.158452 9 H 6.217741 4.749481 3.924105 2.648832 2.160678 10 H 4.284220 2.763055 2.750338 2.097173 1.096748 11 H 4.239080 2.892881 2.801972 2.092647 1.096562 12 O 2.831620 2.407702 1.202254 2.186404 3.527475 13 H 2.173395 1.102738 2.135088 2.856865 3.024371 14 H 2.171807 1.096041 2.165520 2.669716 2.582802 15 C 1.510173 2.520036 3.882859 4.986427 5.249434 16 C 2.548673 3.124798 4.538282 5.542558 5.647893 17 C 3.831551 4.418474 5.883622 6.821799 6.765396 18 C 4.330264 5.098608 6.582547 7.532489 7.449511 19 C 3.812129 4.752778 6.153506 7.137941 7.154685 20 C 2.519345 3.580945 4.882429 5.926657 6.108008 21 H 2.706897 3.799103 4.884882 5.906974 6.181381 22 H 4.671479 5.634454 6.980646 7.934886 7.928048 23 H 5.416978 6.150859 7.647483 8.561959 8.400523 24 H 4.700314 5.128850 6.554732 7.425651 7.297749 25 H 2.761851 3.010668 4.264695 5.215010 5.362927 26 H 1.097034 2.139771 2.778698 3.951504 4.616406 27 H 1.095167 2.151923 2.725190 4.062394 4.882976 6 7 8 9 10 6 C 0.000000 7 H 1.095094 0.000000 8 H 1.093744 1.778505 0.000000 9 H 1.093707 1.778714 1.774474 0.000000 10 H 2.162044 2.498478 3.070205 2.506818 0.000000 11 H 2.159636 2.492686 2.503473 3.069983 1.775039 12 O 4.560555 5.533632 4.671768 4.643688 3.869947 13 H 4.450458 4.974174 5.116253 4.672572 2.513193 14 H 4.084466 4.526669 4.517775 4.688509 2.546263 15 C 6.767825 7.228220 7.225375 7.209527 4.967784 16 C 7.127751 7.494229 7.759485 7.453735 5.100210 17 C 8.220853 8.461046 8.889185 8.592567 6.151586 18 C 8.922195 9.127640 9.492107 9.424012 6.964351 19 C 8.640986 8.912788 9.065210 9.236674 6.869222 20 C 7.607664 7.999878 7.960459 8.186432 5.944331 21 H 7.634587 8.075970 7.839316 8.280656 6.210176 22 H 9.386217 9.625821 9.739159 10.052367 7.720623 23 H 9.846634 9.981324 10.441651 10.359898 7.873335 24 H 8.692117 8.874681 9.450127 8.980561 6.557950 25 H 6.776881 7.178441 7.489643 6.954831 4.702598 26 H 6.034262 6.706047 6.195225 6.522842 4.783689 27 H 6.288974 7.027591 6.636962 6.507407 4.783896 11 12 13 14 15 11 H 0.000000 12 O 3.912726 0.000000 13 H 3.272414 2.989704 0.000000 14 H 2.224998 3.210625 1.744841 0.000000 15 C 4.998599 4.314555 2.757720 2.774571 0.000000 16 C 5.544235 5.042860 2.827749 3.430500 1.403680 17 C 6.565244 6.428339 4.092596 4.526956 2.436887 18 C 7.061775 7.117257 5.022862 5.024434 2.820487 19 C 6.643027 6.627497 4.983666 4.600123 2.435937 20 C 5.636306 5.293894 4.007824 3.526500 1.401407 21 H 5.615694 5.203805 4.474993 3.674230 2.154155 22 H 7.313926 7.432910 5.964943 5.383705 3.415271 23 H 7.985521 8.200715 6.024131 6.023967 3.907201 24 H 7.192616 7.115119 4.602396 5.275805 3.416808 25 H 5.469193 4.746679 2.390019 3.525795 2.159691 26 H 4.335675 2.916342 3.063785 2.494420 2.142567 27 H 4.967984 2.607081 2.542587 3.068094 2.164574 16 17 18 19 20 16 C 0.000000 17 C 1.396663 0.000000 18 C 2.421296 1.397229 0.000000 19 C 2.786357 2.413863 1.397290 0.000000 20 C 2.407263 2.785337 2.420524 1.396285 0.000000 21 H 3.395562 3.874960 3.405970 2.155533 1.089640 22 H 3.873474 3.402440 2.159753 1.087157 2.152616 23 H 3.407313 2.159587 1.086737 2.159430 3.406518 24 H 2.153099 1.087130 2.159053 3.402018 3.872404 25 H 1.088193 2.151148 3.402920 3.874452 3.396733 26 H 3.436972 4.579421 4.797601 3.974691 2.579469 27 H 2.891457 4.211013 4.854298 4.461778 3.244717 21 22 23 24 25 21 H 0.000000 22 H 2.474740 0.000000 23 H 4.304198 2.492246 0.000000 24 H 4.962039 4.305671 2.491532 0.000000 25 H 4.298743 4.961577 4.300307 2.469197 0.000000 26 H 2.300357 4.635714 5.861869 5.542799 3.813611 27 H 3.459112 5.344377 5.922019 4.967371 2.846121 26 27 26 H 0.000000 27 H 1.753559 0.000000 Stoichiometry C11H14O2 Framework group C1[X(C11H14O2)] Deg. of freedom 75 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 0.448799 1.181685 0.025211 2 6 0 -0.731240 0.228051 -0.146705 3 6 0 -2.072040 0.956430 -0.190718 4 8 0 -3.207909 0.248284 0.000750 5 6 0 -3.208485 -1.172756 0.263325 6 6 0 -4.656667 -1.627188 0.314024 7 1 0 -4.705899 -2.701497 0.520583 8 1 0 -5.195713 -1.093714 1.102129 9 1 0 -5.154476 -1.430121 -0.639677 10 1 0 -2.665760 -1.708159 -0.525123 11 1 0 -2.711325 -1.379410 1.218612 12 8 0 -2.180510 2.130018 -0.428073 13 1 0 -0.632390 -0.341661 -1.085688 14 1 0 -0.736658 -0.528909 0.645941 15 6 0 1.774098 0.458182 -0.002136 16 6 0 2.194508 -0.280842 -1.119014 17 6 0 3.412477 -0.964335 -1.111450 18 6 0 4.232843 -0.923586 0.018855 19 6 0 3.824744 -0.194816 1.139019 20 6 0 2.606227 0.486826 1.125109 21 1 0 2.291082 1.048578 2.003991 22 1 0 4.453992 -0.153808 2.024613 23 1 0 5.184095 -1.449022 0.024448 24 1 0 3.723141 -1.520219 -1.992548 25 1 0 1.571198 -0.309538 -2.010543 26 1 0 0.333347 1.698562 0.985936 27 1 0 0.401145 1.956597 -0.747209 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7118346 0.3076635 0.2872522 Standard basis: 6-31G(d) (6D, 7F) There are 223 symmetry adapted cartesian basis functions of A symmetry. There are 223 symmetry adapted basis functions of A symmetry. 223 basis functions, 420 primitive gaussians, 223 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 736.2468656994 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 223 RedAO= T EigKep= 4.69D-04 NBF= 223 NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 223 Initial guess from the checkpoint file: "/scratch/webmo-5066/608903/Gau-4793.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.977744 0.209675 -0.007332 -0.000463 Ang= 24.22 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -578.058212107 A.U. after 14 cycles NFock= 14 Conv=0.68D-08 -V/T= 2.0095 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 0.001341816 -0.000700149 -0.002126186 2 6 0.002375259 -0.001120435 0.008991488 3 6 -0.006729389 0.002323825 0.002947744 4 8 -0.002931933 -0.005150153 0.010448768 5 6 0.000291977 0.000528803 -0.001012666 6 6 0.001007669 0.000579895 -0.001353299 7 1 -0.000181963 -0.000010344 0.000028486 8 1 0.000367136 -0.000275751 0.000338557 9 1 0.000316576 0.000037016 0.000356809 10 1 0.000274012 0.000756720 -0.001083673 11 1 0.000053349 -0.000030618 -0.001090456 12 8 0.006660210 0.003246648 -0.010975066 13 1 0.001215144 -0.001484951 -0.000815059 14 1 -0.000671607 -0.000148402 -0.001613518 15 6 -0.003877430 -0.002291121 -0.001222926 16 6 -0.000052643 0.000371899 -0.001883873 17 6 0.001649220 -0.000498059 -0.000617197 18 6 0.000991474 -0.000921239 -0.000715001 19 6 -0.000423197 0.001225623 0.000426947 20 6 -0.001076305 0.000111740 0.000370949 21 1 -0.000682053 0.001116789 0.000283761 22 1 -0.000237029 0.000232959 0.000152538 23 1 -0.000022797 -0.000124087 0.000255055 24 1 -0.000137048 -0.000257582 0.000077064 25 1 -0.000184855 0.000089591 0.000090235 26 1 0.000270541 0.001868678 -0.000921567 27 1 0.000393864 0.000522704 0.000662086 ------------------------------------------------------------------- Cartesian Forces: Max 0.010975066 RMS 0.002560238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012646591 RMS 0.001773642 Search for a local minimum. Step number 14 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -2.61D-04 DEPred=-2.44D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 6.87D-01 DXNew= 3.1962D+00 2.0608D+00 Trust test= 1.07D+00 RLast= 6.87D-01 DXMaxT set to 2.06D+00 ITU= 1 1 1 0 1 1 1 0 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00068 0.00174 0.00237 0.00286 0.00450 Eigenvalues --- 0.01394 0.01630 0.01729 0.01764 0.01765 Eigenvalues --- 0.01765 0.01765 0.01769 0.01782 0.01922 Eigenvalues --- 0.03614 0.04016 0.04820 0.05162 0.05270 Eigenvalues --- 0.05384 0.05547 0.05582 0.05966 0.08654 Eigenvalues --- 0.09373 0.10987 0.12833 0.12871 0.13847 Eigenvalues --- 0.15776 0.15883 0.15967 0.15997 0.15999 Eigenvalues --- 0.16002 0.16005 0.16088 0.19600 0.21739 Eigenvalues --- 0.21998 0.22001 0.22219 0.22417 0.23635 Eigenvalues --- 0.24748 0.26455 0.27881 0.28512 0.28686 Eigenvalues --- 0.29903 0.30981 0.34632 0.34659 0.34768 Eigenvalues --- 0.34790 0.34797 0.34809 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34817 0.34854 0.34875 Eigenvalues --- 0.34944 0.38153 0.38508 0.40596 0.41384 Eigenvalues --- 0.41787 0.42190 0.45108 0.53475 2.10448 RFO step: Lambda=-5.20846679D-04 EMin= 6.75328817D-04 Quartic linear search produced a step of 0.03275. Iteration 1 RMS(Cart)= 0.06412481 RMS(Int)= 0.00129721 Iteration 2 RMS(Cart)= 0.00205662 RMS(Int)= 0.00003563 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00003562 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88545 0.00551 -0.00050 -0.00626 -0.00675 2.87869 R2 2.85381 0.00416 0.00001 0.00513 0.00514 2.85896 R3 2.07309 -0.00093 -0.00000 0.00056 0.00056 2.07365 R4 2.06957 0.00042 0.00006 0.00301 0.00307 2.07263 R5 2.88468 -0.00140 -0.00010 -0.00715 -0.00725 2.87743 R6 2.08387 -0.00195 0.00009 -0.00263 -0.00254 2.08133 R7 2.07122 -0.00004 0.00014 0.00489 0.00503 2.07624 R8 2.55521 0.00700 -0.00006 0.00242 0.00235 2.55756 R9 2.27193 0.01265 -0.00013 -0.00097 -0.00110 2.27083 R10 2.73083 -0.00452 0.00006 -0.00379 -0.00373 2.72710 R11 2.86984 0.00019 -0.00001 -0.00015 -0.00016 2.86968 R12 2.07255 0.00011 0.00001 0.00050 0.00051 2.07306 R13 2.07220 0.00040 -0.00000 0.00067 0.00067 2.07287 R14 2.06943 0.00014 -0.00000 0.00027 0.00027 2.06970 R15 2.06688 0.00033 -0.00001 0.00002 0.00001 2.06688 R16 2.06681 0.00034 -0.00001 0.00003 0.00003 2.06683 R17 2.65257 -0.00111 0.00003 -0.00161 -0.00158 2.65099 R18 2.64827 0.00017 0.00000 0.00155 0.00156 2.64984 R19 2.63931 -0.00160 0.00002 0.00059 0.00060 2.63992 R20 2.05639 0.00001 -0.00000 -0.00074 -0.00075 2.05564 R21 2.64038 -0.00082 -0.00000 -0.00193 -0.00194 2.63844 R22 2.05438 -0.00011 0.00000 -0.00006 -0.00006 2.05432 R23 2.64049 -0.00219 0.00002 0.00029 0.00031 2.64080 R24 2.05363 -0.00004 -0.00000 -0.00006 -0.00006 2.05358 R25 2.63860 -0.00016 0.00000 -0.00157 -0.00157 2.63702 R26 2.05443 -0.00011 0.00000 -0.00009 -0.00009 2.05434 R27 2.05912 -0.00130 0.00001 -0.00067 -0.00066 2.05846 A1 1.95731 0.00330 0.00020 0.01885 0.01901 1.97632 A2 1.88760 0.00008 -0.00012 0.00116 0.00105 1.88865 A3 1.90591 -0.00159 0.00031 0.00435 0.00467 1.91058 A4 1.91128 -0.00115 -0.00014 -0.00522 -0.00546 1.90582 A5 1.94379 -0.00088 -0.00001 -0.00940 -0.00954 1.93425 A6 1.85428 0.00008 -0.00026 -0.01109 -0.01141 1.84287 A7 1.96497 -0.00178 0.00032 -0.00173 -0.00150 1.96347 A8 1.92757 0.00073 0.00053 0.01646 0.01690 1.94447 A9 1.93235 -0.00056 0.00018 0.00518 0.00523 1.93758 A10 1.87622 -0.00001 0.00022 0.00680 0.00693 1.88315 A11 1.92415 0.00161 -0.00089 -0.02415 -0.02504 1.89911 A12 1.83323 0.00017 -0.00040 -0.00246 -0.00292 1.83031 A13 2.07587 -0.00371 -0.00051 -0.01704 -0.01764 2.05823 A14 2.15402 -0.00200 0.00053 0.01175 0.01218 2.16620 A15 2.05262 0.00574 -0.00002 0.00617 0.00605 2.05867 A16 2.14250 -0.00213 -0.00018 -0.00942 -0.00960 2.13290 A17 1.87622 -0.00142 0.00008 0.00050 0.00058 1.87680 A18 1.92754 -0.00045 0.00003 -0.00120 -0.00117 1.92637 A19 1.92136 -0.00016 0.00003 0.00020 0.00023 1.92159 A20 1.92816 0.00119 -0.00003 0.00031 0.00028 1.92844 A21 1.92502 0.00113 -0.00004 0.00160 0.00156 1.92658 A22 1.88591 -0.00026 -0.00006 -0.00138 -0.00145 1.88446 A23 1.92061 -0.00039 0.00001 0.00050 0.00051 1.92112 A24 1.92632 0.00065 -0.00004 0.00016 0.00012 1.92644 A25 1.92945 0.00041 -0.00001 -0.00032 -0.00033 1.92912 A26 1.89697 -0.00016 0.00001 0.00000 0.00001 1.89698 A27 1.89735 -0.00010 0.00001 -0.00015 -0.00014 1.89721 A28 1.89242 -0.00043 0.00001 -0.00020 -0.00019 1.89224 A29 2.12879 -0.00258 0.00027 0.00678 0.00701 2.13580 A30 2.09063 0.00355 -0.00021 -0.00367 -0.00392 2.08670 A31 2.06342 -0.00095 -0.00005 -0.00273 -0.00280 2.06062 A32 2.11125 0.00035 0.00003 0.00123 0.00127 2.11253 A33 2.08772 0.00005 0.00009 0.00323 0.00331 2.09104 A34 2.08408 -0.00040 -0.00012 -0.00445 -0.00457 2.07951 A35 2.09685 0.00050 0.00001 0.00098 0.00099 2.09784 A36 2.08869 -0.00009 -0.00003 -0.00164 -0.00167 2.08701 A37 2.09760 -0.00040 0.00002 0.00069 0.00071 2.09831 A38 2.08547 -0.00012 -0.00003 -0.00146 -0.00150 2.08397 A39 2.09902 0.00000 0.00002 0.00097 0.00099 2.10001 A40 2.09867 0.00012 0.00002 0.00051 0.00053 2.09920 A41 2.09614 -0.00013 0.00001 0.00033 0.00034 2.09648 A42 2.09863 -0.00029 0.00002 0.00009 0.00011 2.09874 A43 2.08841 0.00042 -0.00004 -0.00042 -0.00045 2.08796 A44 2.11323 0.00036 0.00004 0.00163 0.00167 2.11490 A45 2.08012 0.00002 -0.00002 0.00134 0.00132 2.08145 A46 2.08983 -0.00038 -0.00002 -0.00298 -0.00301 2.08682 D1 -3.09146 0.00054 -0.00128 -0.06079 -0.06212 3.12960 D2 -0.99406 -0.00016 -0.00043 -0.04181 -0.04225 -1.03631 D3 1.02896 0.00016 -0.00050 -0.03182 -0.03229 0.99667 D4 1.08243 -0.00015 -0.00115 -0.06683 -0.06805 1.01438 D5 -3.10336 -0.00084 -0.00030 -0.04785 -0.04818 3.13165 D6 -1.08034 -0.00053 -0.00037 -0.03786 -0.03822 -1.11856 D7 -0.92828 0.00056 -0.00094 -0.05663 -0.05757 -0.98585 D8 1.16911 -0.00014 -0.00009 -0.03765 -0.03770 1.13142 D9 -3.09105 0.00018 -0.00016 -0.02766 -0.02774 -3.11879 D10 1.05648 0.00030 -0.00472 0.05994 0.05522 1.11170 D11 -2.05607 -0.00033 -0.00508 0.04421 0.03909 -2.01698 D12 -3.13114 0.00175 -0.00482 0.07002 0.06516 -3.06597 D13 0.03950 0.00112 -0.00519 0.05429 0.04904 0.08854 D14 -1.08541 0.00061 -0.00525 0.04750 0.04233 -1.04307 D15 2.08523 -0.00002 -0.00562 0.03177 0.02621 2.11144 D16 -2.85260 0.00010 -0.00720 -0.00745 -0.01468 -2.86728 D17 0.32956 -0.00085 -0.00705 -0.03372 -0.04083 0.28873 D18 1.30382 0.00030 -0.00820 -0.03164 -0.03983 1.26399 D19 -1.79720 -0.00064 -0.00805 -0.05790 -0.06598 -1.86318 D20 -0.68530 -0.00071 -0.00739 -0.02013 -0.02745 -0.71275 D21 2.49686 -0.00165 -0.00724 -0.04640 -0.05360 2.44327 D22 0.01395 -0.00029 0.00045 0.02058 0.02108 0.03503 D23 3.11733 0.00044 0.00032 0.04550 0.04577 -3.12008 D24 -3.06656 0.00024 0.00010 -0.05250 -0.05240 -3.11896 D25 -0.96181 0.00054 0.00012 -0.05252 -0.05240 -1.01421 D26 1.11929 -0.00017 0.00008 -0.05486 -0.05478 1.06451 D27 -3.13283 -0.00013 -0.00001 -0.00370 -0.00371 -3.13654 D28 -1.03925 -0.00017 -0.00002 -0.00328 -0.00329 -1.04255 D29 1.05433 -0.00002 -0.00003 -0.00363 -0.00366 1.05067 D30 1.04601 0.00061 -0.00008 -0.00273 -0.00281 1.04320 D31 3.13958 0.00057 -0.00008 -0.00231 -0.00239 3.13719 D32 -1.05002 0.00071 -0.00009 -0.00266 -0.00275 -1.05278 D33 -1.03781 -0.00054 0.00005 -0.00223 -0.00218 -1.03999 D34 1.05576 -0.00058 0.00005 -0.00181 -0.00176 1.05400 D35 -3.13384 -0.00043 0.00003 -0.00216 -0.00213 -3.13597 D36 -3.11867 -0.00045 -0.00035 -0.01864 -0.01902 -3.13769 D37 0.04045 -0.00050 -0.00027 -0.01988 -0.02018 0.02027 D38 -0.00568 0.00024 0.00001 -0.00316 -0.00315 -0.00883 D39 -3.12975 0.00019 0.00009 -0.00441 -0.00431 -3.13406 D40 3.11887 0.00037 0.00034 0.01807 0.01835 3.13721 D41 -0.01873 0.00023 0.00050 0.01991 0.02036 0.00163 D42 0.00523 -0.00021 -0.00002 0.00276 0.00275 0.00799 D43 -3.13236 -0.00034 0.00014 0.00461 0.00477 -3.12760 D44 0.00306 -0.00009 0.00001 0.00103 0.00104 0.00409 D45 -3.12846 -0.00023 0.00002 -0.00174 -0.00171 -3.13018 D46 3.12716 -0.00003 -0.00007 0.00235 0.00227 3.12943 D47 -0.00436 -0.00017 -0.00005 -0.00042 -0.00048 -0.00484 D48 0.00016 -0.00010 -0.00002 0.00157 0.00156 0.00172 D49 -3.13422 -0.00016 0.00004 -0.00236 -0.00231 -3.13653 D50 3.13163 0.00004 -0.00004 0.00435 0.00431 3.13595 D51 -0.00275 -0.00001 0.00002 0.00042 0.00044 -0.00231 D52 -0.00061 0.00014 0.00001 -0.00197 -0.00195 -0.00257 D53 -3.14033 0.00008 -0.00004 -0.00412 -0.00417 3.13869 D54 3.13377 0.00019 -0.00005 0.00196 0.00192 3.13569 D55 -0.00594 0.00013 -0.00010 -0.00019 -0.00029 -0.00624 D56 -0.00216 0.00002 0.00001 -0.00023 -0.00024 -0.00239 D57 3.13542 0.00016 -0.00015 -0.00208 -0.00225 3.13317 D58 3.13757 0.00007 0.00007 0.00190 0.00197 3.13953 D59 -0.00804 0.00021 -0.00010 0.00006 -0.00005 -0.00809 Item Value Threshold Converged? Maximum Force 0.012647 0.000450 NO RMS Force 0.001774 0.000300 NO Maximum Displacement 0.194700 0.001800 NO RMS Displacement 0.063863 0.001200 NO Predicted change in Energy=-2.764722D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058026 -0.427405 -0.507440 2 6 0 0.270669 -0.731805 0.948535 3 6 0 1.750480 -1.018497 1.164150 4 8 0 2.118829 -1.611992 2.323365 5 6 0 1.157117 -2.011321 3.322485 6 6 0 1.928148 -2.606452 4.487555 7 1 0 1.234729 -2.929622 5.271311 8 1 0 2.510749 -3.470997 4.156763 9 1 0 2.615338 -1.867856 4.910013 10 1 0 0.568529 -1.146638 3.653143 11 1 0 0.464647 -2.752159 2.904306 12 8 0 2.613123 -0.738048 0.375979 13 1 0 -0.011685 0.104159 1.607706 14 1 0 -0.312946 -1.588160 1.313489 15 6 0 -1.527572 -0.156106 -0.743414 16 6 0 -2.190734 0.939046 -0.169976 17 6 0 -3.550217 1.160538 -0.403023 18 6 0 -4.275668 0.284797 -1.213072 19 6 0 -3.629965 -0.814412 -1.785506 20 6 0 -2.271519 -1.029510 -1.549619 21 1 0 -1.779058 -1.893581 -1.993932 22 1 0 -4.182157 -1.506532 -2.416271 23 1 0 -5.332192 0.457781 -1.399517 24 1 0 -4.037886 2.022774 0.044766 25 1 0 -1.639417 1.638497 0.454622 26 1 0 0.252581 -1.286139 -1.115906 27 1 0 0.554214 0.414837 -0.852025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523340 0.000000 3 C 2.532646 1.522670 0.000000 4 O 3.762367 2.465884 1.353402 0.000000 5 C 4.318992 2.838765 2.448712 1.443120 0.000000 6 C 5.800269 4.334306 3.687572 2.389358 1.518572 7 H 6.428552 4.944311 4.559295 3.347860 2.155742 8 H 6.133258 4.776386 3.943159 2.640237 2.158471 9 H 6.210521 4.741455 3.937116 2.646268 2.160379 10 H 4.268527 2.752401 2.758353 2.094825 1.097017 11 H 4.161452 2.818598 2.772561 2.091361 1.096918 12 O 2.830542 2.411421 1.201673 2.190985 3.524638 13 H 2.181411 1.101393 2.135959 2.827796 2.963413 14 H 2.174424 1.098700 2.145821 2.633239 2.525117 15 C 1.512895 2.535309 3.889491 4.982066 5.213532 16 C 2.555291 3.178256 4.598373 5.594361 5.666573 17 C 3.837689 4.472900 5.941515 6.874459 6.789630 18 C 4.335164 5.135679 6.607891 7.549423 7.440335 19 C 3.813394 4.764111 6.139325 7.111089 7.102135 20 C 2.519567 3.576607 4.851921 5.883404 6.037954 21 H 2.705786 3.769511 4.816315 5.823389 6.074477 22 H 4.670825 5.634694 6.946494 7.885284 7.854679 23 H 5.421824 6.190357 7.675678 8.582629 8.396719 24 H 4.706123 5.193087 6.633817 7.503911 7.348838 25 H 2.773862 3.083944 4.365140 5.308700 5.419078 26 H 1.097329 2.137646 2.741166 3.926531 4.587307 27 H 1.096790 2.153417 2.747810 4.079113 4.865827 6 7 8 9 10 6 C 0.000000 7 H 1.095236 0.000000 8 H 1.093748 1.778632 0.000000 9 H 1.093721 1.778754 1.774369 0.000000 10 H 2.162375 2.498264 3.070586 2.507848 0.000000 11 H 2.160959 2.495442 2.504378 3.070883 1.774611 12 O 4.567842 5.537802 4.666243 4.672680 3.884214 13 H 4.404985 4.917253 5.063804 4.657824 2.466770 14 H 4.016730 4.456363 4.427475 4.646295 2.538882 15 C 6.731214 7.176324 7.162980 7.214917 4.970363 16 C 7.157398 7.503865 7.763575 7.535470 5.155565 17 C 8.253511 8.474856 8.886961 8.684099 6.224115 18 C 8.907514 9.096383 9.433800 9.466364 7.013937 19 C 8.570609 8.828252 8.948541 9.216482 6.878709 20 C 7.521398 7.901221 7.835416 8.143159 5.928603 21 H 7.500749 7.933476 7.663011 8.183876 6.161050 22 H 9.284852 9.511402 9.584305 10.000547 7.715979 23 H 9.836650 9.954843 10.383606 10.410667 7.932342 24 H 8.761374 8.924319 9.485497 9.114440 6.654669 25 H 6.856505 7.233873 7.552262 7.088579 4.781479 26 H 5.995793 6.667998 6.137912 6.498670 4.781539 27 H 6.287050 7.010261 6.634433 6.531463 4.768118 11 12 13 14 15 11 H 0.000000 12 O 3.881370 0.000000 13 H 3.172793 3.019285 0.000000 14 H 2.119019 3.188024 1.743923 0.000000 15 C 4.900438 4.328632 2.809523 2.785130 0.000000 16 C 5.488829 5.117398 2.933504 3.480449 1.402845 17 C 6.508974 6.496017 4.204780 4.580575 2.437316 18 C 6.974703 7.143301 5.115757 5.059115 2.822588 19 C 6.520357 6.607118 5.044761 4.604897 2.437084 20 C 5.503778 5.258575 4.044844 3.513614 1.402233 21 H 5.455648 5.122791 4.481782 3.630675 2.155425 22 H 7.173069 7.386682 6.014945 5.374809 3.415981 23 H 7.901263 8.228635 6.121784 6.061279 3.909279 24 H 7.158893 7.208867 4.725903 5.340756 3.416200 25 H 5.450311 4.872192 2.516606 3.592839 2.160648 26 H 4.284424 2.845749 3.069337 2.512568 2.141184 27 H 4.914052 2.660121 2.543038 3.074641 2.161390 16 17 18 19 20 16 C 0.000000 17 C 1.396983 0.000000 18 C 2.421372 1.396203 0.000000 19 C 2.784949 2.412062 1.397452 0.000000 20 C 2.405236 2.783175 2.420182 1.395452 0.000000 21 H 3.394123 3.872419 3.404135 2.152651 1.089288 22 H 3.872011 3.400850 2.159929 1.087112 2.151552 23 H 3.407660 2.159237 1.086705 2.159870 3.406213 24 H 2.152336 1.087101 2.158533 3.400871 3.870214 25 H 1.087798 2.148291 3.400519 3.872624 3.396292 26 H 3.437444 4.577739 4.793988 3.968004 2.573916 27 H 2.876583 4.195715 4.845104 4.459798 3.249238 21 22 23 24 25 21 H 0.000000 22 H 2.470438 0.000000 23 H 4.301975 2.492969 0.000000 24 H 4.959479 4.305058 2.492065 0.000000 25 H 4.300057 4.959714 4.297501 2.463392 0.000000 26 H 2.295097 4.626708 5.857592 5.541134 3.820957 27 H 3.475184 5.345254 5.911968 4.947431 2.831376 26 27 26 H 0.000000 27 H 1.747551 0.000000 Stoichiometry C11H14O2 Framework group C1[X(C11H14O2)] Deg. of freedom 75 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 0.433570 1.163150 -0.016109 2 6 0 -0.756452 0.230007 -0.199564 3 6 0 -2.086537 0.970923 -0.178612 4 8 0 -3.214660 0.243523 -0.005622 5 6 0 -3.185118 -1.184751 0.198723 6 6 0 -4.622486 -1.659258 0.320694 7 1 0 -4.648379 -2.742139 0.482683 8 1 0 -5.115850 -1.166899 1.163581 9 1 0 -5.181549 -1.427469 -0.590321 10 1 0 -2.687097 -1.680817 -0.643500 11 1 0 -2.625199 -1.423479 1.111262 12 8 0 -2.198513 2.158960 -0.320205 13 1 0 -0.691553 -0.322181 -1.150324 14 1 0 -0.771397 -0.546861 0.577221 15 6 0 1.763442 0.441840 -0.017765 16 6 0 2.241056 -0.250399 -1.140558 17 6 0 3.471599 -0.910991 -1.109809 18 6 0 4.248117 -0.895600 0.050434 19 6 0 3.782000 -0.215893 1.178976 20 6 0 2.552393 0.442853 1.141465 21 1 0 2.194122 0.963217 2.028826 22 1 0 4.374127 -0.197318 2.090487 23 1 0 5.207806 -1.404832 0.075101 24 1 0 3.823676 -1.431186 -1.997067 25 1 0 1.655294 -0.263786 -2.057078 26 1 0 0.311025 1.691764 0.937663 27 1 0 0.410846 1.940852 -0.789162 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7015099 0.3079062 0.2875861 Standard basis: 6-31G(d) (6D, 7F) There are 223 symmetry adapted cartesian basis functions of A symmetry. There are 223 symmetry adapted basis functions of A symmetry. 223 basis functions, 420 primitive gaussians, 223 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 736.3305787619 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 223 RedAO= T EigKep= 4.67D-04 NBF= 223 NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 223 Initial guess from the checkpoint file: "/scratch/webmo-5066/608903/Gau-4793.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.011011 0.001801 -0.002294 Ang= -1.31 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -578.058306857 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0095 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 0.000610963 0.001072035 -0.005640480 2 6 0.000896334 -0.003311656 0.009027954 3 6 -0.006418317 0.000380015 0.003860023 4 8 -0.001709128 -0.004248012 0.009430583 5 6 0.000535554 0.000227302 0.000400347 6 6 0.000941807 0.000477633 -0.001173297 7 1 -0.000119682 0.000039851 -0.000041687 8 1 0.000349613 -0.000304918 0.000314691 9 1 0.000308015 0.000002361 0.000375121 10 1 0.000283887 0.000580918 -0.000885588 11 1 0.000488348 -0.000173149 -0.000359802 12 8 0.006713547 0.003708462 -0.010578697 13 1 0.000460318 -0.000241188 -0.001282906 14 1 -0.001370199 0.001819298 -0.003365092 15 6 -0.002904443 -0.002933283 -0.001260672 16 6 0.000091890 0.000657629 -0.001106970 17 6 0.001739001 -0.000347067 0.000038210 18 6 0.000869190 -0.001373069 -0.000790236 19 6 -0.001003423 0.001138759 0.000552587 20 6 -0.000704633 -0.000072269 0.000665556 21 1 -0.000291291 0.001128252 0.000012699 22 1 -0.000248388 0.000274432 0.000032499 23 1 -0.000005209 -0.000031005 0.000144855 24 1 -0.000177256 -0.000195677 -0.000003290 25 1 0.000537944 0.000089581 0.000146566 26 1 0.000018266 0.001511482 -0.000065416 27 1 0.000107295 0.000123282 0.001552443 ------------------------------------------------------------------- Cartesian Forces: Max 0.010578697 RMS 0.002543365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012623441 RMS 0.001843606 Search for a local minimum. Step number 15 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -9.48D-05 DEPred=-2.76D-04 R= 3.43D-01 Trust test= 3.43D-01 RLast= 2.47D-01 DXMaxT set to 2.06D+00 ITU= 0 1 1 1 0 1 1 1 0 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00067 0.00236 0.00244 0.00346 0.00453 Eigenvalues --- 0.01401 0.01661 0.01753 0.01764 0.01765 Eigenvalues --- 0.01765 0.01765 0.01778 0.01800 0.01923 Eigenvalues --- 0.03749 0.04192 0.04906 0.05031 0.05220 Eigenvalues --- 0.05358 0.05548 0.05578 0.05904 0.09243 Eigenvalues --- 0.09921 0.10984 0.12933 0.13069 0.13875 Eigenvalues --- 0.15863 0.15929 0.15982 0.15998 0.16001 Eigenvalues --- 0.16004 0.16005 0.16098 0.20969 0.21819 Eigenvalues --- 0.21998 0.22016 0.22317 0.22364 0.23885 Eigenvalues --- 0.24723 0.26820 0.28127 0.28588 0.28718 Eigenvalues --- 0.30364 0.31253 0.34333 0.34704 0.34758 Eigenvalues --- 0.34783 0.34803 0.34811 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34817 0.34847 0.34898 Eigenvalues --- 0.34929 0.37946 0.38491 0.39960 0.41532 Eigenvalues --- 0.41787 0.42142 0.45439 0.56904 1.38524 RFO step: Lambda=-4.81561438D-04 EMin= 6.66978921D-04 Quartic linear search produced a step of -0.38912. Iteration 1 RMS(Cart)= 0.09407568 RMS(Int)= 0.00221577 Iteration 2 RMS(Cart)= 0.00385992 RMS(Int)= 0.00001714 Iteration 3 RMS(Cart)= 0.00000518 RMS(Int)= 0.00001688 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87869 0.00597 0.00263 0.00766 0.01029 2.88899 R2 2.85896 0.00198 -0.00200 0.00500 0.00300 2.86196 R3 2.07365 -0.00114 -0.00022 -0.00185 -0.00206 2.07159 R4 2.07263 -0.00033 -0.00119 0.00166 0.00046 2.07310 R5 2.87743 0.00139 0.00282 -0.00340 -0.00058 2.87685 R6 2.08133 -0.00107 0.00099 -0.00427 -0.00328 2.07805 R7 2.07624 -0.00181 -0.00196 0.00122 -0.00073 2.07551 R8 2.55756 0.00869 -0.00092 0.00818 0.00726 2.56482 R9 2.27083 0.01262 0.00043 0.00452 0.00494 2.27578 R10 2.72710 -0.00304 0.00145 -0.00637 -0.00491 2.72219 R11 2.86968 0.00026 0.00006 0.00037 0.00043 2.87011 R12 2.07306 0.00004 -0.00020 0.00031 0.00011 2.07318 R13 2.07287 -0.00005 -0.00026 0.00020 -0.00006 2.07281 R14 2.06970 0.00003 -0.00010 0.00026 0.00015 2.06985 R15 2.06688 0.00033 -0.00000 0.00036 0.00036 2.06725 R16 2.06683 0.00034 -0.00001 0.00041 0.00040 2.06723 R17 2.65099 -0.00109 0.00061 -0.00160 -0.00098 2.65001 R18 2.64984 -0.00019 -0.00061 -0.00008 -0.00068 2.64915 R19 2.63992 -0.00155 -0.00024 -0.00136 -0.00160 2.63832 R20 2.05564 0.00041 0.00029 0.00002 0.00032 2.05595 R21 2.63844 -0.00010 0.00075 -0.00087 -0.00011 2.63833 R22 2.05432 -0.00008 0.00002 -0.00009 -0.00006 2.05426 R23 2.64080 -0.00193 -0.00012 -0.00197 -0.00209 2.63871 R24 2.05358 -0.00002 0.00002 -0.00006 -0.00004 2.05354 R25 2.63702 0.00033 0.00061 -0.00035 0.00027 2.63729 R26 2.05434 -0.00007 0.00003 -0.00013 -0.00010 2.05424 R27 2.05846 -0.00103 0.00026 -0.00143 -0.00117 2.05729 A1 1.97632 -0.00025 -0.00740 0.00723 -0.00017 1.97615 A2 1.88865 0.00074 -0.00041 0.00471 0.00430 1.89294 A3 1.91058 -0.00111 -0.00182 -0.00473 -0.00656 1.90402 A4 1.90582 0.00019 0.00212 0.00209 0.00424 1.91006 A5 1.93425 0.00044 0.00371 -0.00660 -0.00286 1.93139 A6 1.84287 0.00003 0.00444 -0.00310 0.00137 1.84424 A7 1.96347 -0.00169 0.00058 -0.00600 -0.00539 1.95808 A8 1.94447 -0.00034 -0.00657 0.00131 -0.00525 1.93922 A9 1.93758 -0.00173 -0.00203 -0.00444 -0.00640 1.93118 A10 1.88315 0.00027 -0.00270 0.00151 -0.00121 1.88194 A11 1.89911 0.00327 0.00974 0.00185 0.01159 1.91070 A12 1.83031 0.00051 0.00114 0.00682 0.00795 1.83826 A13 2.05823 0.00299 0.00687 -0.00329 0.00361 2.06183 A14 2.16620 -0.00526 -0.00474 -0.00231 -0.00702 2.15918 A15 2.05867 0.00227 -0.00236 0.00580 0.00347 2.06215 A16 2.13290 0.00438 0.00373 -0.00087 0.00287 2.13577 A17 1.87680 -0.00166 -0.00023 -0.00335 -0.00357 1.87323 A18 1.92637 -0.00018 0.00046 -0.00293 -0.00247 1.92390 A19 1.92159 0.00030 -0.00009 -0.00060 -0.00069 1.92090 A20 1.92844 0.00100 -0.00011 0.00293 0.00281 1.93125 A21 1.92658 0.00062 -0.00061 0.00285 0.00224 1.92883 A22 1.88446 -0.00006 0.00056 0.00110 0.00166 1.88612 A23 1.92112 -0.00040 -0.00020 -0.00053 -0.00073 1.92039 A24 1.92644 0.00063 -0.00005 0.00190 0.00185 1.92829 A25 1.92912 0.00044 0.00013 0.00054 0.00067 1.92978 A26 1.89698 -0.00015 -0.00000 -0.00047 -0.00048 1.89651 A27 1.89721 -0.00011 0.00005 -0.00077 -0.00071 1.89650 A28 1.89224 -0.00043 0.00007 -0.00072 -0.00065 1.89159 A29 2.13580 -0.00450 -0.00273 -0.00280 -0.00553 2.13026 A30 2.08670 0.00454 0.00153 0.00372 0.00524 2.09195 A31 2.06062 -0.00003 0.00109 -0.00072 0.00036 2.06097 A32 2.11253 -0.00000 -0.00050 0.00002 -0.00048 2.11205 A33 2.09104 -0.00039 -0.00129 0.00143 0.00014 2.09118 A34 2.07951 0.00039 0.00178 -0.00142 0.00036 2.07987 A35 2.09784 0.00026 -0.00038 0.00081 0.00042 2.09826 A36 2.08701 0.00008 0.00065 -0.00016 0.00049 2.08750 A37 2.09831 -0.00034 -0.00027 -0.00063 -0.00090 2.09741 A38 2.08397 0.00014 0.00058 -0.00034 0.00024 2.08421 A39 2.10001 -0.00013 -0.00038 0.00001 -0.00037 2.09964 A40 2.09920 -0.00001 -0.00020 0.00033 0.00013 2.09933 A41 2.09648 -0.00024 -0.00013 -0.00028 -0.00042 2.09606 A42 2.09874 -0.00025 -0.00004 -0.00070 -0.00074 2.09800 A43 2.08796 0.00049 0.00018 0.00098 0.00116 2.08912 A44 2.11490 -0.00012 -0.00065 0.00057 -0.00009 2.11481 A45 2.08145 -0.00000 -0.00051 -0.00033 -0.00084 2.08060 A46 2.08682 0.00012 0.00117 -0.00022 0.00095 2.08777 D1 3.12960 0.00137 0.02417 0.00013 0.02432 -3.12926 D2 -1.03631 0.00028 0.01644 -0.00123 0.01522 -1.02109 D3 0.99667 -0.00039 0.01256 0.00527 0.01782 1.01448 D4 1.01438 0.00077 0.02648 -0.01047 0.01602 1.03040 D5 3.13165 -0.00032 0.01875 -0.01183 0.00693 3.13857 D6 -1.11856 -0.00099 0.01487 -0.00534 0.00952 -1.10904 D7 -0.98585 0.00092 0.02240 -0.00687 0.01554 -0.97031 D8 1.13142 -0.00018 0.01467 -0.00823 0.00644 1.13786 D9 -3.11879 -0.00084 0.01079 -0.00173 0.00903 -3.10975 D10 1.11170 -0.00024 -0.02149 -0.05741 -0.07889 1.03280 D11 -2.01698 -0.00050 -0.01521 -0.07501 -0.09021 -2.10718 D12 -3.06597 0.00067 -0.02536 -0.04518 -0.07052 -3.13649 D13 0.08854 0.00041 -0.01908 -0.06278 -0.08183 0.00671 D14 -1.04307 0.00107 -0.01647 -0.05148 -0.06798 -1.11106 D15 2.11144 0.00081 -0.01020 -0.06908 -0.07930 2.03214 D16 -2.86728 -0.00115 0.00571 -0.04181 -0.03608 -2.90336 D17 0.28873 -0.00065 0.01589 -0.05837 -0.04243 0.24630 D18 1.26399 0.00020 0.01550 -0.04059 -0.02509 1.23890 D19 -1.86318 0.00070 0.02567 -0.05715 -0.03145 -1.89463 D20 -0.71275 -0.00216 0.01068 -0.05025 -0.03963 -0.75237 D21 2.44327 -0.00166 0.02086 -0.06680 -0.04598 2.39729 D22 0.03503 -0.00005 -0.00820 -0.02732 -0.03555 -0.00052 D23 -3.12008 -0.00059 -0.01781 -0.01187 -0.02965 3.13346 D24 -3.11896 0.00050 0.02039 0.01036 0.03074 -3.08822 D25 -1.01421 0.00058 0.02039 0.01013 0.03052 -0.98369 D26 1.06451 0.00059 0.02132 0.00928 0.03059 1.09511 D27 -3.13654 -0.00014 0.00144 -0.00143 0.00002 -3.13652 D28 -1.04255 -0.00018 0.00128 -0.00115 0.00014 -1.04241 D29 1.05067 -0.00003 0.00143 -0.00048 0.00095 1.05162 D30 1.04320 0.00052 0.00109 0.00250 0.00359 1.04680 D31 3.13719 0.00048 0.00093 0.00278 0.00371 3.14091 D32 -1.05278 0.00063 0.00107 0.00345 0.00453 -1.04825 D33 -1.03999 -0.00044 0.00085 -0.00255 -0.00171 -1.04170 D34 1.05400 -0.00048 0.00068 -0.00227 -0.00159 1.05241 D35 -3.13597 -0.00032 0.00083 -0.00160 -0.00078 -3.13675 D36 -3.13769 -0.00003 0.00740 -0.01023 -0.00279 -3.14047 D37 0.02027 -0.00015 0.00785 -0.01263 -0.00475 0.01552 D38 -0.00883 0.00027 0.00122 0.00715 0.00837 -0.00046 D39 -3.13406 0.00015 0.00168 0.00475 0.00641 -3.12765 D40 3.13721 0.00001 -0.00714 0.01095 0.00387 3.14108 D41 0.00163 -0.00018 -0.00792 0.00766 -0.00022 0.00141 D42 0.00799 -0.00021 -0.00107 -0.00588 -0.00696 0.00103 D43 -3.12760 -0.00040 -0.00186 -0.00917 -0.01104 -3.13864 D44 0.00409 -0.00012 -0.00040 -0.00291 -0.00330 0.00079 D45 -3.13018 -0.00018 0.00067 -0.00585 -0.00519 -3.13537 D46 3.12943 -0.00001 -0.00088 -0.00049 -0.00136 3.12808 D47 -0.00484 -0.00007 0.00019 -0.00344 -0.00325 -0.00808 D48 0.00172 -0.00008 -0.00061 -0.00278 -0.00339 -0.00167 D49 -3.13653 -0.00004 0.00090 -0.00305 -0.00216 -3.13869 D50 3.13595 -0.00002 -0.00168 0.00019 -0.00149 3.13446 D51 -0.00231 0.00002 -0.00017 -0.00008 -0.00025 -0.00256 D52 -0.00257 0.00013 0.00076 0.00404 0.00480 0.00223 D53 3.13869 0.00016 0.00162 0.00283 0.00446 -3.14004 D54 3.13569 0.00010 -0.00075 0.00432 0.00356 3.13926 D55 -0.00624 0.00012 0.00011 0.00311 0.00322 -0.00301 D56 -0.00239 0.00002 0.00009 0.00035 0.00045 -0.00194 D57 3.13317 0.00020 0.00088 0.00365 0.00455 3.13772 D58 3.13953 -0.00001 -0.00076 0.00155 0.00079 3.14032 D59 -0.00809 0.00018 0.00002 0.00486 0.00489 -0.00320 Item Value Threshold Converged? Maximum Force 0.012623 0.000450 NO RMS Force 0.001844 0.000300 NO Maximum Displacement 0.332632 0.001800 NO RMS Displacement 0.094609 0.001200 NO Predicted change in Energy=-3.155612D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074683 -0.481671 -0.521321 2 6 0 0.249074 -0.802352 0.937969 3 6 0 1.730842 -1.079302 1.150706 4 8 0 2.114005 -1.647287 2.322327 5 6 0 1.172574 -1.990723 3.357148 6 6 0 1.969337 -2.526884 4.533775 7 1 0 1.292847 -2.807811 5.348121 8 1 0 2.544528 -3.408666 4.236589 9 1 0 2.666209 -1.768942 4.903349 10 1 0 0.594013 -1.106583 3.652345 11 1 0 0.470677 -2.749684 2.990442 12 8 0 2.582997 -0.815623 0.341621 13 1 0 -0.036324 0.028926 1.598857 14 1 0 -0.337864 -1.663503 1.284689 15 6 0 -1.541158 -0.185375 -0.756524 16 6 0 -2.203307 0.862361 -0.100534 17 6 0 -3.556544 1.115323 -0.332830 18 6 0 -4.276208 0.321791 -1.228156 19 6 0 -3.630069 -0.724507 -1.889631 20 6 0 -2.277335 -0.972843 -1.652728 21 1 0 -1.782177 -1.792903 -2.169953 22 1 0 -4.177680 -1.349489 -2.590500 23 1 0 -5.328882 0.519225 -1.411960 24 1 0 -4.045647 1.937252 0.183820 25 1 0 -1.655898 1.499341 0.591035 26 1 0 0.228964 -1.334410 -1.139681 27 1 0 0.547816 0.359537 -0.850487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528785 0.000000 3 C 2.532343 1.522365 0.000000 4 O 3.772977 2.471503 1.357245 0.000000 5 C 4.344585 2.849123 2.451681 1.440520 0.000000 6 C 5.823651 4.343170 3.687482 2.384350 1.518799 7 H 6.459986 4.955882 4.560468 3.343135 2.155475 8 H 6.169707 4.789872 3.951037 2.636704 2.160147 9 H 6.212617 4.743529 3.928466 2.642235 2.161219 10 H 4.272840 2.753066 2.747967 2.090858 1.097077 11 H 4.215897 2.837931 2.786184 2.088584 1.096884 12 O 2.814153 2.408942 1.204290 2.198820 3.530376 13 H 2.181132 1.099658 2.133514 2.820818 2.938027 14 H 2.174320 1.098313 2.153785 2.662446 2.585262 15 C 1.514483 2.541043 3.891352 4.997672 5.248421 16 C 2.552356 3.140690 4.562147 5.550475 5.611793 17 C 3.835267 4.446926 5.913858 6.843757 6.754852 18 C 4.335663 5.141398 6.611104 7.570866 7.487453 19 C 3.817330 4.800952 6.173241 7.182374 7.224775 20 C 2.524481 3.622641 4.892450 5.961527 6.167399 21 H 2.711614 3.842702 4.886442 5.948279 6.270449 22 H 4.676451 5.687320 6.998590 7.988107 8.025642 23 H 5.422327 6.195348 7.678688 8.604373 8.444712 24 H 4.702867 5.149641 6.588042 7.440661 7.261462 25 H 2.768029 3.007836 4.293325 5.206804 5.275622 26 H 1.096237 2.144789 2.750744 3.954336 4.641403 27 H 1.097035 2.153557 2.733968 4.067805 4.859860 6 7 8 9 10 6 C 0.000000 7 H 1.095317 0.000000 8 H 1.093939 1.778549 0.000000 9 H 1.093933 1.778537 1.774280 0.000000 10 H 2.164646 2.501640 3.073343 2.509527 0.000000 11 H 2.162752 2.497597 2.507588 3.072690 1.775699 12 O 4.569370 5.540608 4.679330 4.661020 3.873191 13 H 4.378194 4.885770 5.043358 4.632027 2.429715 14 H 4.077396 4.525498 4.479675 4.704282 2.604678 15 C 6.767090 7.223257 7.212047 7.227986 4.984547 16 C 7.097517 7.441847 7.719731 7.461554 5.077975 17 C 8.214919 8.436871 8.863925 8.628976 6.168112 18 C 8.962233 9.168216 9.502746 9.495455 7.041206 19 C 8.709883 8.997795 9.102798 9.320866 6.978707 20 C 7.663034 8.070018 7.991724 8.249518 6.033765 21 H 7.717030 8.185796 7.897775 8.355855 6.325857 22 H 9.483005 9.750645 9.799870 10.157388 7.861372 23 H 9.894167 10.030711 10.455861 10.442237 7.960598 24 H 8.662023 8.813917 9.403945 9.003268 6.543855 25 H 6.700598 7.062331 7.417694 6.925196 4.607012 26 H 6.053015 6.737532 6.210367 6.530482 4.811308 27 H 6.272354 7.000707 6.638114 6.490350 4.735730 11 12 13 14 15 11 H 0.000000 12 O 3.901120 0.000000 13 H 3.148687 3.025681 0.000000 14 H 2.177871 3.184291 1.747554 0.000000 15 C 4.966177 4.314138 2.803261 2.792728 0.000000 16 C 5.454465 5.091153 2.877214 3.432012 1.402325 17 C 6.496225 6.471276 4.159763 4.549522 2.435799 18 C 7.054321 7.127875 5.104350 5.076055 2.821374 19 C 6.688242 6.602195 5.064802 4.668687 2.436831 20 C 5.680472 5.255947 4.074123 3.587058 1.401871 21 H 5.711433 5.130091 4.535526 3.746644 2.154070 22 H 7.396938 7.388444 6.049924 5.464420 3.416120 23 H 7.981341 8.213081 6.108730 6.078362 3.908057 24 H 7.088137 7.179286 4.660334 5.284411 3.415005 25 H 5.322940 4.836269 2.408495 3.495991 2.160405 26 H 4.372567 2.829288 3.070612 2.511408 2.144859 27 H 4.942261 2.635163 2.539647 3.071823 2.160918 16 17 18 19 20 16 C 0.000000 17 C 1.396139 0.000000 18 C 2.420881 1.396144 0.000000 19 C 2.784721 2.411226 1.396347 0.000000 20 C 2.404737 2.781896 2.419055 1.395594 0.000000 21 H 3.392679 3.870553 3.402807 2.152848 1.088670 22 H 3.871739 3.399733 2.158440 1.087059 2.152345 23 H 3.406875 2.158943 1.086686 2.158936 3.405315 24 H 2.151851 1.087067 2.157904 3.399539 3.868913 25 H 1.087965 2.147895 3.400309 3.872539 3.395931 26 H 3.438251 4.580642 4.800771 3.978259 2.583696 27 H 2.895503 4.205348 4.838932 4.439560 3.224950 21 22 23 24 25 21 H 0.000000 22 H 2.472228 0.000000 23 H 4.301116 2.491248 0.000000 24 H 4.957580 4.303133 2.490784 0.000000 25 H 4.298589 4.959575 4.296909 2.463430 0.000000 26 H 2.305724 4.639355 5.865130 5.543259 3.818145 27 H 3.435528 5.317774 5.905618 4.965770 2.869406 26 27 26 H 0.000000 27 H 1.747786 0.000000 Stoichiometry C11H14O2 Framework group C1[X(C11H14O2)] Deg. of freedom 75 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 0.442675 1.148512 -0.101815 2 6 0 -0.756587 0.202195 -0.160470 3 6 0 -2.078985 0.953392 -0.228004 4 8 0 -3.222337 0.258024 -0.001457 5 6 0 -3.221669 -1.151354 0.296452 6 6 0 -4.671173 -1.590223 0.410828 7 1 0 -4.722228 -2.659445 0.642940 8 1 0 -5.177687 -1.034905 1.205668 9 1 0 -5.202496 -1.410152 -0.528300 10 1 0 -2.710769 -1.707138 -0.499578 11 1 0 -2.688540 -1.336847 1.236941 12 8 0 -2.168485 2.127847 -0.478918 13 1 0 -0.698492 -0.456780 -1.038893 14 1 0 -0.761682 -0.470829 0.707462 15 6 0 1.772292 0.425179 -0.051143 16 6 0 2.178624 -0.457070 -1.062601 17 6 0 3.408846 -1.113517 -0.993068 18 6 0 4.258821 -0.900084 0.093765 19 6 0 3.868227 -0.023537 1.108104 20 6 0 2.636960 0.629200 1.033278 21 1 0 2.338603 1.308205 1.830233 22 1 0 4.520640 0.153248 1.959457 23 1 0 5.217825 -1.408288 0.147869 24 1 0 3.703499 -1.788204 -1.792875 25 1 0 1.535255 -0.626247 -1.923485 26 1 0 0.339564 1.784930 0.784794 27 1 0 0.404912 1.829325 -0.961205 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7322855 0.3065646 0.2845451 Standard basis: 6-31G(d) (6D, 7F) There are 223 symmetry adapted cartesian basis functions of A symmetry. There are 223 symmetry adapted basis functions of A symmetry. 223 basis functions, 420 primitive gaussians, 223 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 735.7975923072 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 223 RedAO= T EigKep= 4.66D-04 NBF= 223 NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 223 Initial guess from the checkpoint file: "/scratch/webmo-5066/608903/Gau-4793.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.998628 0.052210 -0.002867 0.002955 Ang= 6.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -578.058711854 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0095 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 0.000154922 0.001618348 -0.002819700 2 6 0.000780139 -0.002627541 0.005070988 3 6 -0.003564196 -0.000655065 0.002567148 4 8 -0.000612850 -0.001537864 0.004871723 5 6 0.000183386 0.000273990 0.000101095 6 6 0.000391029 0.000339625 -0.000601640 7 1 -0.000049453 -0.000028188 0.000016587 8 1 0.000165725 -0.000154807 0.000144652 9 1 0.000173041 0.000011581 0.000184567 10 1 0.000085378 0.000211360 -0.000460258 11 1 0.000123536 -0.000164152 -0.000306405 12 8 0.004161569 0.001910953 -0.006276830 13 1 -0.000143629 -0.000091206 -0.000417762 14 1 -0.000569766 0.001274751 -0.001778372 15 6 -0.001559095 -0.002418266 -0.001487460 16 6 -0.000112269 0.000820057 -0.000683986 17 6 0.001117299 -0.000036655 0.000178425 18 6 0.000410665 -0.000727171 -0.000671434 19 6 -0.000619161 0.000663326 0.000346788 20 6 -0.000334611 -0.000130987 0.000645221 21 1 -0.000254086 0.000569235 0.000152856 22 1 -0.000135292 0.000135364 0.000044966 23 1 -0.000022829 -0.000013554 0.000112703 24 1 -0.000150394 -0.000092798 -0.000039493 25 1 0.000229158 0.000002842 0.000093885 26 1 0.000114004 0.000975648 -0.000125155 27 1 0.000037783 -0.000128829 0.001136893 ------------------------------------------------------------------- Cartesian Forces: Max 0.006276830 RMS 0.001471560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007580179 RMS 0.001005463 Search for a local minimum. Step number 16 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 16 DE= -4.05D-04 DEPred=-3.16D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.31D-01 DXNew= 3.4659D+00 6.9441D-01 Trust test= 1.28D+00 RLast= 2.31D-01 DXMaxT set to 2.06D+00 ITU= 1 0 1 1 1 0 1 1 1 0 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00071 0.00236 0.00245 0.00401 0.00449 Eigenvalues --- 0.01384 0.01667 0.01753 0.01764 0.01765 Eigenvalues --- 0.01765 0.01766 0.01772 0.01808 0.01916 Eigenvalues --- 0.03824 0.04145 0.04937 0.05190 0.05248 Eigenvalues --- 0.05407 0.05537 0.05578 0.05852 0.09273 Eigenvalues --- 0.09411 0.10974 0.12914 0.13017 0.13867 Eigenvalues --- 0.15861 0.15925 0.15974 0.15998 0.16003 Eigenvalues --- 0.16004 0.16022 0.16086 0.20890 0.21767 Eigenvalues --- 0.22001 0.22038 0.22254 0.22384 0.23896 Eigenvalues --- 0.24671 0.26905 0.27739 0.28519 0.28740 Eigenvalues --- 0.29008 0.31249 0.34012 0.34698 0.34756 Eigenvalues --- 0.34784 0.34808 0.34811 0.34812 0.34813 Eigenvalues --- 0.34813 0.34817 0.34824 0.34858 0.34895 Eigenvalues --- 0.35312 0.36154 0.38333 0.38837 0.41610 Eigenvalues --- 0.41786 0.41991 0.43820 0.53335 0.91432 RFO step: Lambda=-4.14765918D-04 EMin= 7.13172990D-04 Quartic linear search produced a step of 0.47852. Iteration 1 RMS(Cart)= 0.05733242 RMS(Int)= 0.00096204 Iteration 2 RMS(Cart)= 0.00160781 RMS(Int)= 0.00000931 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88899 0.00347 0.00492 0.00041 0.00533 2.89432 R2 2.86196 0.00135 0.00144 0.00203 0.00347 2.86543 R3 2.07159 -0.00066 -0.00099 -0.00048 -0.00147 2.07012 R4 2.07310 -0.00042 0.00022 0.00038 0.00060 2.07370 R5 2.87685 0.00103 -0.00028 0.00014 -0.00013 2.87672 R6 2.07805 -0.00028 -0.00157 -0.00194 -0.00351 2.07454 R7 2.07551 -0.00126 -0.00035 0.00114 0.00079 2.07630 R8 2.56482 0.00398 0.00348 0.00343 0.00690 2.57173 R9 2.27578 0.00758 0.00237 0.00198 0.00434 2.28012 R10 2.72219 -0.00148 -0.00235 -0.00293 -0.00528 2.71691 R11 2.87011 0.00010 0.00021 0.00025 0.00045 2.87057 R12 2.07318 0.00000 0.00005 0.00047 0.00052 2.07370 R13 2.07281 0.00014 -0.00003 0.00037 0.00034 2.07315 R14 2.06985 0.00005 0.00007 -0.00003 0.00004 2.06989 R15 2.06725 0.00017 0.00017 0.00014 0.00031 2.06756 R16 2.06723 0.00018 0.00019 0.00024 0.00043 2.06766 R17 2.65001 -0.00017 -0.00047 -0.00196 -0.00243 2.64758 R18 2.64915 -0.00021 -0.00033 0.00140 0.00107 2.65023 R19 2.63832 -0.00092 -0.00076 0.00100 0.00024 2.63856 R20 2.05595 0.00018 0.00015 -0.00039 -0.00024 2.05571 R21 2.63833 0.00003 -0.00005 -0.00164 -0.00169 2.63664 R22 2.05426 -0.00002 -0.00003 -0.00001 -0.00004 2.05422 R23 2.63871 -0.00104 -0.00100 0.00052 -0.00048 2.63823 R24 2.05354 0.00000 -0.00002 -0.00005 -0.00007 2.05347 R25 2.63729 0.00033 0.00013 -0.00136 -0.00123 2.63606 R26 2.05424 -0.00004 -0.00005 -0.00004 -0.00009 2.05415 R27 2.05729 -0.00062 -0.00056 -0.00019 -0.00075 2.05654 A1 1.97615 0.00047 -0.00008 0.00617 0.00606 1.98221 A2 1.89294 0.00011 0.00206 -0.00035 0.00166 1.89460 A3 1.90402 -0.00078 -0.00314 0.00003 -0.00311 1.90091 A4 1.91006 -0.00009 0.00203 0.00361 0.00560 1.91566 A5 1.93139 0.00019 -0.00137 -0.00539 -0.00675 1.92464 A6 1.84424 0.00007 0.00066 -0.00474 -0.00407 1.84017 A7 1.95808 -0.00079 -0.00258 0.00034 -0.00225 1.95583 A8 1.93922 -0.00035 -0.00251 0.00150 -0.00102 1.93819 A9 1.93118 -0.00078 -0.00306 -0.00098 -0.00405 1.92713 A10 1.88194 0.00031 -0.00058 0.00669 0.00609 1.88803 A11 1.91070 0.00158 0.00555 -0.00777 -0.00225 1.90845 A12 1.83826 0.00014 0.00380 0.00025 0.00404 1.84231 A13 2.06183 0.00063 0.00173 -0.00542 -0.00371 2.05812 A14 2.15918 -0.00220 -0.00336 0.00413 0.00075 2.15992 A15 2.06215 0.00157 0.00166 0.00134 0.00299 2.06514 A16 2.13577 0.00105 0.00137 -0.00047 0.00090 2.13667 A17 1.87323 -0.00078 -0.00171 -0.00040 -0.00211 1.87112 A18 1.92390 -0.00006 -0.00118 -0.00017 -0.00135 1.92255 A19 1.92090 0.00006 -0.00033 0.00048 0.00016 1.92106 A20 1.93125 0.00046 0.00134 0.00018 0.00151 1.93277 A21 1.92883 0.00040 0.00107 0.00074 0.00180 1.93063 A22 1.88612 -0.00007 0.00079 -0.00080 -0.00002 1.88610 A23 1.92039 -0.00013 -0.00035 -0.00036 -0.00070 1.91969 A24 1.92829 0.00027 0.00088 0.00065 0.00154 1.92983 A25 1.92978 0.00023 0.00032 0.00041 0.00073 1.93051 A26 1.89651 -0.00010 -0.00023 -0.00018 -0.00041 1.89610 A27 1.89650 -0.00007 -0.00034 -0.00031 -0.00065 1.89585 A28 1.89159 -0.00021 -0.00031 -0.00025 -0.00056 1.89103 A29 2.13026 -0.00269 -0.00265 0.00326 0.00061 2.13087 A30 2.09195 0.00286 0.00251 -0.00259 -0.00009 2.09186 A31 2.06097 -0.00017 0.00017 -0.00068 -0.00052 2.06046 A32 2.11205 0.00013 -0.00023 0.00030 0.00007 2.11212 A33 2.09118 -0.00024 0.00007 0.00097 0.00104 2.09221 A34 2.07987 0.00011 0.00017 -0.00125 -0.00107 2.07880 A35 2.09826 0.00008 0.00020 0.00029 0.00049 2.09875 A36 2.08750 0.00013 0.00024 -0.00035 -0.00012 2.08739 A37 2.09741 -0.00021 -0.00043 0.00007 -0.00037 2.09704 A38 2.08421 0.00005 0.00011 -0.00030 -0.00019 2.08402 A39 2.09964 -0.00009 -0.00018 0.00034 0.00016 2.09980 A40 2.09933 0.00004 0.00006 -0.00002 0.00004 2.09937 A41 2.09606 -0.00004 -0.00020 -0.00000 -0.00020 2.09586 A42 2.09800 -0.00018 -0.00035 -0.00043 -0.00079 2.09722 A43 2.08912 0.00022 0.00055 0.00043 0.00099 2.09011 A44 2.11481 -0.00005 -0.00004 0.00039 0.00034 2.11515 A45 2.08060 0.00004 -0.00040 0.00008 -0.00033 2.08027 A46 2.08777 0.00000 0.00045 -0.00046 -0.00002 2.08775 D1 -3.12926 0.00054 0.01164 -0.01503 -0.00339 -3.13265 D2 -1.02109 0.00015 0.00728 -0.00515 0.00214 -1.01895 D3 1.01448 -0.00037 0.00852 -0.00452 0.00400 1.01848 D4 1.03040 0.00027 0.00767 -0.02343 -0.01577 1.01464 D5 3.13857 -0.00013 0.00331 -0.01355 -0.01024 3.12833 D6 -1.10904 -0.00065 0.00456 -0.01292 -0.00838 -1.11742 D7 -0.97031 0.00053 0.00743 -0.01765 -0.01021 -0.98053 D8 1.13786 0.00014 0.00308 -0.00778 -0.00469 1.13317 D9 -3.10975 -0.00038 0.00432 -0.00715 -0.00283 -3.11258 D10 1.03280 0.00026 -0.03775 0.06473 0.02696 1.05977 D11 -2.10718 0.00006 -0.04317 0.06791 0.02473 -2.08246 D12 -3.13649 0.00066 -0.03374 0.07101 0.03729 -3.09921 D13 0.00671 0.00046 -0.03916 0.07419 0.03505 0.04176 D14 -1.11106 0.00080 -0.03253 0.06428 0.03175 -1.07931 D15 2.03214 0.00061 -0.03795 0.06746 0.02951 2.06165 D16 -2.90336 -0.00091 -0.01726 -0.06490 -0.08217 -2.98553 D17 0.24630 -0.00044 -0.02031 -0.07249 -0.09278 0.15351 D18 1.23890 -0.00018 -0.01201 -0.07163 -0.08363 1.15526 D19 -1.89463 0.00029 -0.01505 -0.07921 -0.09425 -1.98888 D20 -0.75237 -0.00132 -0.01896 -0.07151 -0.09049 -0.84286 D21 2.39729 -0.00085 -0.02200 -0.07910 -0.10110 2.29618 D22 -0.00052 0.00017 -0.01701 -0.00935 -0.02638 -0.02690 D23 3.13346 -0.00029 -0.01419 -0.00218 -0.01636 3.11710 D24 -3.08822 0.00032 0.01471 -0.00716 0.00755 -3.08067 D25 -0.98369 0.00036 0.01460 -0.00729 0.00732 -0.97637 D26 1.09511 0.00027 0.01464 -0.00808 0.00655 1.10166 D27 -3.13652 -0.00003 0.00001 -0.00174 -0.00173 -3.13825 D28 -1.04241 -0.00007 0.00007 -0.00177 -0.00171 -1.04412 D29 1.05162 -0.00000 0.00045 -0.00139 -0.00093 1.05068 D30 1.04680 0.00026 0.00172 -0.00138 0.00034 1.04714 D31 3.14091 0.00022 0.00178 -0.00141 0.00037 3.14127 D32 -1.04825 0.00029 0.00217 -0.00103 0.00114 -1.04711 D33 -1.04170 -0.00021 -0.00082 -0.00097 -0.00179 -1.04349 D34 1.05241 -0.00024 -0.00076 -0.00100 -0.00177 1.05064 D35 -3.13675 -0.00018 -0.00037 -0.00062 -0.00099 -3.13774 D36 -3.14047 -0.00011 -0.00133 -0.00343 -0.00474 3.13797 D37 0.01552 -0.00014 -0.00227 -0.00550 -0.00776 0.00776 D38 -0.00046 0.00009 0.00401 -0.00655 -0.00255 -0.00300 D39 -3.12765 0.00006 0.00307 -0.00862 -0.00556 -3.13321 D40 3.14108 0.00011 0.00185 0.00416 0.00602 -3.13608 D41 0.00141 0.00003 -0.00010 0.00064 0.00055 0.00196 D42 0.00103 -0.00007 -0.00333 0.00720 0.00387 0.00490 D43 -3.13864 -0.00016 -0.00528 0.00369 -0.00160 -3.14024 D44 0.00079 -0.00004 -0.00158 0.00048 -0.00110 -0.00030 D45 -3.13537 -0.00007 -0.00248 -0.00020 -0.00268 -3.13805 D46 3.12808 -0.00001 -0.00065 0.00256 0.00191 3.12999 D47 -0.00808 -0.00004 -0.00155 0.00188 0.00033 -0.00776 D48 -0.00167 -0.00002 -0.00162 0.00510 0.00347 0.00181 D49 -3.13869 -0.00004 -0.00103 -0.00079 -0.00182 -3.14051 D50 3.13446 0.00001 -0.00071 0.00578 0.00507 3.13953 D51 -0.00256 -0.00001 -0.00012 -0.00011 -0.00023 -0.00279 D52 0.00223 0.00003 0.00230 -0.00446 -0.00216 0.00007 D53 -3.14004 0.00005 0.00213 -0.00324 -0.00110 -3.14114 D54 3.13926 0.00005 0.00170 0.00143 0.00313 -3.14080 D55 -0.00301 0.00007 0.00154 0.00265 0.00419 0.00118 D56 -0.00194 0.00002 0.00022 -0.00177 -0.00156 -0.00350 D57 3.13772 0.00010 0.00218 0.00176 0.00394 -3.14153 D58 3.14032 0.00000 0.00038 -0.00299 -0.00261 3.13771 D59 -0.00320 0.00009 0.00234 0.00054 0.00288 -0.00032 Item Value Threshold Converged? Maximum Force 0.007580 0.000450 NO RMS Force 0.001005 0.000300 NO Maximum Displacement 0.211745 0.001800 NO RMS Displacement 0.057290 0.001200 NO Predicted change in Energy=-2.679216D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080525 -0.473616 -0.517590 2 6 0 0.237770 -0.871971 0.926646 3 6 0 1.720807 -1.148991 1.129735 4 8 0 2.111411 -1.690377 2.315641 5 6 0 1.183489 -1.972996 3.376839 6 6 0 1.992475 -2.482030 4.557477 7 1 0 1.326307 -2.715733 5.394956 8 1 0 2.542366 -3.387752 4.284801 9 1 0 2.713396 -1.726779 4.884668 10 1 0 0.630485 -1.064619 3.647439 11 1 0 0.457925 -2.728674 3.051172 12 8 0 2.565703 -0.918423 0.299769 13 1 0 -0.062517 -0.083124 1.628580 14 1 0 -0.341293 -1.759811 1.215846 15 6 0 -1.548514 -0.177562 -0.755464 16 6 0 -2.220803 0.846858 -0.076121 17 6 0 -3.572314 1.102821 -0.315822 18 6 0 -4.279154 0.336457 -1.243066 19 6 0 -3.623483 -0.689140 -1.926676 20 6 0 -2.273690 -0.941589 -1.681326 21 1 0 -1.770055 -1.742897 -2.218534 22 1 0 -4.162187 -1.293529 -2.652007 23 1 0 -5.330745 0.535466 -1.431108 24 1 0 -4.070333 1.905627 0.221903 25 1 0 -1.684956 1.462863 0.642763 26 1 0 0.246907 -1.280694 -1.182001 27 1 0 0.531639 0.395414 -0.790033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531606 0.000000 3 C 2.532708 1.522295 0.000000 4 O 3.783159 2.471766 1.360898 0.000000 5 C 4.360327 2.847821 2.452992 1.437725 0.000000 6 C 5.838438 4.342144 3.687846 2.380480 1.519039 7 H 6.477999 4.954812 4.560967 3.339150 2.155192 8 H 6.199573 4.787225 3.954927 2.635222 2.161591 9 H 6.209735 4.746089 3.926652 2.638865 2.162126 10 H 4.266415 2.755731 2.744951 2.087678 1.097354 11 H 4.255734 2.830092 2.789657 2.086405 1.097065 12 O 2.805076 2.411308 1.206589 2.205909 3.534261 13 H 2.181480 1.097799 2.136624 2.789494 2.860167 14 H 2.174189 1.098731 2.152387 2.688890 2.653356 15 C 1.516319 2.550002 3.896936 5.011522 5.269094 16 C 2.553300 3.162989 4.579715 5.561130 5.609253 17 C 3.836464 4.467692 5.931055 6.857936 6.761217 18 C 4.337167 5.154663 6.620896 7.590242 7.517816 19 C 3.818969 4.804596 6.173697 7.203384 7.272038 20 C 2.526510 3.621297 4.888874 5.980430 6.212964 21 H 2.712710 3.831714 4.873372 5.968860 6.331238 22 H 4.678457 5.687186 6.995147 8.012057 8.086094 23 H 5.423796 6.208723 7.688933 8.624280 8.476083 24 H 4.703851 5.174114 6.610003 7.451774 7.252584 25 H 2.769579 3.037913 4.319507 5.210936 5.244834 26 H 1.095458 2.147913 2.744786 3.984686 4.705262 27 H 1.097353 2.153976 2.735839 4.060962 4.837054 6 7 8 9 10 6 C 0.000000 7 H 1.095339 0.000000 8 H 1.094104 1.778441 0.000000 9 H 1.094160 1.778325 1.774239 0.000000 10 H 2.166157 2.502830 3.075461 2.511515 0.000000 11 H 2.164401 2.499516 2.510203 3.074517 1.776061 12 O 4.571820 5.543227 4.688135 4.657956 3.869540 13 H 4.307688 4.800526 4.976091 4.583602 2.349336 14 H 4.139393 4.599961 4.514883 4.774147 2.709298 15 C 6.787968 7.248074 7.241884 7.237060 4.992040 16 C 7.092491 7.430123 7.722522 7.455157 5.064434 17 C 8.219919 8.437466 8.872445 8.634922 6.169989 18 C 8.995748 9.208712 9.537304 9.523750 7.069980 19 C 8.763428 9.067182 9.158746 9.360937 7.021965 20 C 7.713351 8.135191 8.048154 8.282502 6.070018 21 H 7.785710 8.276419 7.974703 8.399827 6.374348 22 H 9.553484 9.843772 9.871986 10.210917 7.918658 23 H 9.929651 10.073817 10.490430 10.474492 7.993009 24 H 8.649067 8.788695 9.394401 8.997484 6.531030 25 H 6.664133 7.007975 7.393454 6.892973 4.558236 26 H 6.118155 6.817684 6.292436 6.564072 4.849466 27 H 6.245765 6.968846 6.641484 6.439410 4.672540 11 12 13 14 15 11 H 0.000000 12 O 3.910237 0.000000 13 H 3.048534 3.061210 0.000000 14 H 2.223930 3.161923 1.749098 0.000000 15 C 5.002444 4.311516 2.810831 2.801242 0.000000 16 C 5.453437 5.115482 2.903286 3.463591 1.401041 17 C 6.500756 6.491504 4.183998 4.580411 2.434837 18 C 7.090516 7.127912 5.118830 5.093852 2.821057 19 C 6.752522 6.581462 5.068291 4.668463 2.436995 20 C 5.749080 5.229245 4.072067 3.577324 1.402440 21 H 5.805640 5.081379 4.524469 3.719760 2.154050 22 H 7.478725 7.356507 6.049446 5.456825 3.416657 23 H 8.015868 8.213624 6.123608 6.096662 3.907707 24 H 7.070122 7.212371 4.690038 5.322508 3.413867 25 H 5.287850 4.884288 2.448310 3.538288 2.159780 26 H 4.478943 2.775553 3.070714 2.514996 2.149970 27 H 4.951789 2.655419 2.536081 3.070921 2.157901 16 17 18 19 20 16 C 0.000000 17 C 1.396264 0.000000 18 C 2.420553 1.395248 0.000000 19 C 2.784125 2.410102 1.396093 0.000000 20 C 2.403753 2.780402 2.418131 1.394943 0.000000 21 H 3.391157 3.868664 3.401592 2.151924 1.088272 22 H 3.871100 3.398264 2.157696 1.087011 2.152325 23 H 3.406566 2.158201 1.086650 2.158701 3.404392 24 H 2.151875 1.087046 2.156857 3.398365 3.867408 25 H 1.087836 2.147239 3.399265 3.871824 3.395495 26 H 3.440791 4.584524 4.806676 3.985523 2.591858 27 H 2.879134 4.191388 4.832437 4.442213 3.232933 21 22 23 24 25 21 H 0.000000 22 H 2.472271 0.000000 23 H 4.299940 2.490249 0.000000 24 H 4.955677 4.301441 2.489664 0.000000 25 H 4.297809 4.958818 4.295670 2.462353 0.000000 26 H 2.314340 4.647709 5.871175 5.546363 3.819550 27 H 3.451202 5.324611 5.898995 4.948020 2.847041 26 27 26 H 0.000000 27 H 1.744720 0.000000 Stoichiometry C11H14O2 Framework group C1[X(C11H14O2)] Deg. of freedom 75 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 0.447622 1.131483 -0.183932 2 6 0 -0.762187 0.194816 -0.114385 3 6 0 -2.078333 0.951551 -0.226165 4 8 0 -3.230007 0.264816 0.006401 5 6 0 -3.241120 -1.138878 0.317163 6 6 0 -4.695557 -1.564290 0.422597 7 1 0 -4.757165 -2.631204 0.662738 8 1 0 -5.205446 -0.998987 1.208416 9 1 0 -5.217859 -1.388132 -0.522577 10 1 0 -2.726901 -1.704497 -0.470136 11 1 0 -2.716347 -1.319090 1.263572 12 8 0 -2.156677 2.122629 -0.505973 13 1 0 -0.728178 -0.553471 -0.916926 14 1 0 -0.750110 -0.377896 0.823199 15 6 0 1.778485 0.411169 -0.088143 16 6 0 2.173037 -0.551457 -1.026544 17 6 0 3.405864 -1.198088 -0.919021 18 6 0 4.270397 -0.892666 0.132652 19 6 0 3.890557 0.063106 1.076739 20 6 0 2.656672 0.704183 0.965313 21 1 0 2.368249 1.448052 1.705452 22 1 0 4.554731 0.310838 1.900810 23 1 0 5.230509 -1.394589 0.216713 24 1 0 3.690177 -1.938926 -1.661984 25 1 0 1.518143 -0.796021 -1.860024 26 1 0 0.365724 1.867160 0.623595 27 1 0 0.395325 1.711620 -1.113927 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7458469 0.3056824 0.2824547 Standard basis: 6-31G(d) (6D, 7F) There are 223 symmetry adapted cartesian basis functions of A symmetry. There are 223 symmetry adapted basis functions of A symmetry. 223 basis functions, 420 primitive gaussians, 223 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 735.2225696684 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 223 RedAO= T EigKep= 4.64D-04 NBF= 223 NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 223 Initial guess from the checkpoint file: "/scratch/webmo-5066/608903/Gau-4793.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999752 0.022240 -0.000377 0.000981 Ang= 2.55 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -578.059094002 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0095 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 0.000247528 0.002914495 -0.002040034 2 6 0.000548557 -0.002328458 0.002102893 3 6 -0.001124754 -0.001412181 0.001816556 4 8 0.000474433 0.000407834 0.000841729 5 6 -0.000315991 0.000144416 0.000347487 6 6 0.000037814 0.000244756 -0.000166683 7 1 -0.000007229 -0.000083324 0.000086770 8 1 0.000021770 -0.000043771 0.000013681 9 1 0.000026688 -0.000005605 0.000011652 10 1 0.000079254 -0.000099973 -0.000101590 11 1 -0.000021036 -0.000120412 -0.000162550 12 8 0.001317850 0.000729417 -0.002497186 13 1 -0.000691978 0.000422034 0.000170393 14 1 -0.000213214 0.001083627 -0.000759980 15 6 -0.000420501 -0.003867065 -0.001678570 16 6 -0.000453768 0.001262188 0.000008965 17 6 0.001173400 0.000320069 0.000660558 18 6 -0.000063274 -0.001019945 -0.000575834 19 6 -0.000877185 0.000556175 0.000136894 20 6 0.000344157 0.000163562 0.000541464 21 1 -0.000145743 0.000299583 0.000128084 22 1 -0.000065419 0.000033559 0.000021331 23 1 -0.000017820 0.000086618 -0.000002938 24 1 -0.000094741 0.000012989 -0.000088997 25 1 0.000474692 0.000110686 0.000073059 26 1 -0.000314918 0.000446512 -0.000029589 27 1 0.000081424 -0.000257787 0.001142436 ------------------------------------------------------------------- Cartesian Forces: Max 0.003867065 RMS 0.000920142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003051936 RMS 0.000578601 Search for a local minimum. Step number 17 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 15 16 17 DE= -3.82D-04 DEPred=-2.68D-04 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 2.41D-01 DXNew= 3.4659D+00 7.2207D-01 Trust test= 1.43D+00 RLast= 2.41D-01 DXMaxT set to 2.06D+00 ITU= 1 1 0 1 1 1 0 1 1 1 0 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00088 0.00235 0.00243 0.00263 0.00452 Eigenvalues --- 0.01382 0.01664 0.01755 0.01764 0.01765 Eigenvalues --- 0.01765 0.01765 0.01790 0.01814 0.01894 Eigenvalues --- 0.03867 0.04034 0.04950 0.05147 0.05363 Eigenvalues --- 0.05508 0.05548 0.05589 0.05904 0.08514 Eigenvalues --- 0.09388 0.10986 0.12977 0.13091 0.13873 Eigenvalues --- 0.15858 0.15917 0.15947 0.15998 0.16003 Eigenvalues --- 0.16006 0.16028 0.16122 0.20357 0.21391 Eigenvalues --- 0.21999 0.22040 0.22190 0.22467 0.23190 Eigenvalues --- 0.23898 0.24926 0.27757 0.28561 0.28852 Eigenvalues --- 0.29374 0.31243 0.34417 0.34698 0.34757 Eigenvalues --- 0.34784 0.34808 0.34810 0.34812 0.34813 Eigenvalues --- 0.34813 0.34817 0.34826 0.34881 0.34894 Eigenvalues --- 0.35145 0.38098 0.38298 0.39624 0.41765 Eigenvalues --- 0.41852 0.42479 0.46553 0.52314 0.89524 RFO step: Lambda=-3.93086470D-04 EMin= 8.83351894D-04 Quartic linear search produced a step of 0.91830. Iteration 1 RMS(Cart)= 0.07310479 RMS(Int)= 0.00174587 Iteration 2 RMS(Cart)= 0.00268698 RMS(Int)= 0.00001872 Iteration 3 RMS(Cart)= 0.00000378 RMS(Int)= 0.00001866 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89432 0.00191 0.00489 0.00937 0.01426 2.90858 R2 2.86543 -0.00013 0.00319 -0.00171 0.00148 2.86691 R3 2.07012 -0.00041 -0.00135 -0.00118 -0.00253 2.06758 R4 2.07370 -0.00044 0.00055 -0.00055 0.00001 2.07371 R5 2.87672 0.00055 -0.00012 -0.00107 -0.00119 2.87554 R6 2.07454 0.00060 -0.00323 -0.00087 -0.00410 2.07044 R7 2.07630 -0.00096 0.00072 -0.00147 -0.00075 2.07555 R8 2.57173 0.00067 0.00634 0.00176 0.00810 2.57983 R9 2.28012 0.00278 0.00399 0.00209 0.00608 2.28620 R10 2.71691 0.00013 -0.00485 -0.00123 -0.00608 2.71083 R11 2.87057 -0.00004 0.00042 0.00003 0.00045 2.87102 R12 2.07370 -0.00015 0.00048 -0.00033 0.00015 2.07385 R13 2.07315 0.00015 0.00031 0.00046 0.00078 2.07393 R14 2.06989 0.00009 0.00004 0.00032 0.00036 2.07025 R15 2.06756 0.00004 0.00029 0.00014 0.00042 2.06798 R16 2.06766 0.00002 0.00039 0.00008 0.00047 2.06813 R17 2.64758 0.00062 -0.00223 -0.00053 -0.00276 2.64482 R18 2.65023 -0.00050 0.00099 -0.00041 0.00058 2.65081 R19 2.63856 -0.00081 0.00022 -0.00143 -0.00121 2.63735 R20 2.05571 0.00034 -0.00022 0.00111 0.00089 2.05660 R21 2.63664 0.00070 -0.00155 0.00083 -0.00072 2.63592 R22 2.05422 0.00001 -0.00004 -0.00005 -0.00009 2.05413 R23 2.63823 -0.00050 -0.00044 -0.00065 -0.00109 2.63714 R24 2.05347 0.00003 -0.00006 0.00006 -0.00000 2.05347 R25 2.63606 0.00073 -0.00113 0.00075 -0.00038 2.63569 R26 2.05415 -0.00000 -0.00008 -0.00002 -0.00010 2.05405 R27 2.05654 -0.00035 -0.00069 -0.00096 -0.00165 2.05489 A1 1.98221 -0.00095 0.00556 -0.00923 -0.00373 1.97847 A2 1.89460 0.00044 0.00152 0.00560 0.00709 1.90169 A3 1.90091 -0.00036 -0.00285 -0.00571 -0.00859 1.89232 A4 1.91566 0.00005 0.00515 0.00220 0.00731 1.92298 A5 1.92464 0.00082 -0.00620 0.00222 -0.00403 1.92061 A6 1.84017 0.00007 -0.00374 0.00607 0.00237 1.84254 A7 1.95583 -0.00031 -0.00207 -0.00455 -0.00663 1.94919 A8 1.93819 -0.00048 -0.00094 -0.00844 -0.00936 1.92883 A9 1.92713 -0.00026 -0.00372 -0.00227 -0.00599 1.92114 A10 1.88803 0.00042 0.00559 0.00328 0.00881 1.89684 A11 1.90845 0.00073 -0.00207 0.00842 0.00629 1.91474 A12 1.84231 -0.00006 0.00371 0.00441 0.00805 1.85036 A13 2.05812 0.00058 -0.00341 0.00315 -0.00029 2.05783 A14 2.15992 -0.00129 0.00069 -0.00667 -0.00601 2.15391 A15 2.06514 0.00071 0.00274 0.00351 0.00623 2.07136 A16 2.13667 -0.00016 0.00083 -0.00153 -0.00070 2.13597 A17 1.87112 -0.00019 -0.00194 -0.00136 -0.00330 1.86782 A18 1.92255 0.00005 -0.00124 -0.00040 -0.00164 1.92091 A19 1.92106 -0.00005 0.00015 -0.00090 -0.00075 1.92031 A20 1.93277 0.00004 0.00139 0.00021 0.00159 1.93436 A21 1.93063 0.00016 0.00166 0.00172 0.00337 1.93400 A22 1.88610 -0.00001 -0.00001 0.00071 0.00069 1.88679 A23 1.91969 0.00009 -0.00065 0.00045 -0.00019 1.91950 A24 1.92983 0.00000 0.00141 0.00048 0.00189 1.93171 A25 1.93051 0.00002 0.00067 -0.00024 0.00043 1.93094 A26 1.89610 -0.00006 -0.00037 -0.00035 -0.00072 1.89538 A27 1.89585 -0.00003 -0.00059 -0.00008 -0.00067 1.89518 A28 1.89103 -0.00002 -0.00051 -0.00029 -0.00081 1.89022 A29 2.13087 -0.00305 0.00056 -0.01267 -0.01212 2.11876 A30 2.09186 0.00288 -0.00008 0.01070 0.01061 2.10247 A31 2.06046 0.00017 -0.00047 0.00198 0.00150 2.06195 A32 2.11212 0.00004 0.00006 -0.00070 -0.00065 2.11147 A33 2.09221 -0.00036 0.00095 -0.00239 -0.00144 2.09077 A34 2.07880 0.00031 -0.00099 0.00311 0.00212 2.08092 A35 2.09875 -0.00010 0.00045 -0.00039 0.00005 2.09880 A36 2.08739 0.00017 -0.00011 0.00059 0.00048 2.08787 A37 2.09704 -0.00007 -0.00034 -0.00020 -0.00053 2.09651 A38 2.08402 0.00011 -0.00017 0.00092 0.00074 2.08476 A39 2.09980 -0.00012 0.00015 -0.00057 -0.00043 2.09936 A40 2.09937 0.00001 0.00004 -0.00034 -0.00031 2.09906 A41 2.09586 0.00000 -0.00019 -0.00032 -0.00051 2.09535 A42 2.09722 -0.00008 -0.00072 -0.00073 -0.00145 2.09576 A43 2.09011 0.00008 0.00091 0.00105 0.00196 2.09207 A44 2.11515 -0.00022 0.00031 -0.00143 -0.00113 2.11403 A45 2.08027 0.00011 -0.00030 0.00050 0.00020 2.08047 A46 2.08775 0.00011 -0.00002 0.00093 0.00091 2.08866 D1 -3.13265 0.00006 -0.00311 0.01330 0.01018 -3.12247 D2 -1.01895 0.00004 0.00197 0.00839 0.01036 -1.00859 D3 1.01848 -0.00048 0.00367 0.00728 0.01093 1.02942 D4 1.01464 0.00031 -0.01448 0.01261 -0.00188 1.01276 D5 3.12833 0.00030 -0.00940 0.00770 -0.00170 3.12663 D6 -1.11742 -0.00022 -0.00770 0.00659 -0.00113 -1.11855 D7 -0.98053 0.00019 -0.00938 0.00548 -0.00388 -0.98440 D8 1.13317 0.00018 -0.00430 0.00058 -0.00370 1.12947 D9 -3.11258 -0.00034 -0.00260 -0.00054 -0.00313 -3.11571 D10 1.05977 0.00033 0.02476 0.11115 0.13590 1.19567 D11 -2.08246 0.00019 0.02271 0.10945 0.13215 -1.95031 D12 -3.09921 0.00027 0.03424 0.11362 0.14788 -2.95132 D13 0.04176 0.00014 0.03219 0.11192 0.14413 0.18588 D14 -1.07931 0.00085 0.02915 0.12355 0.15269 -0.92663 D15 2.06165 0.00072 0.02710 0.12184 0.14893 2.21058 D16 -2.98553 -0.00075 -0.07545 0.02608 -0.04940 -3.03493 D17 0.15351 -0.00027 -0.08520 0.02439 -0.06081 0.09270 D18 1.15526 -0.00024 -0.07680 0.03740 -0.03936 1.11590 D19 -1.98888 0.00025 -0.08655 0.03571 -0.05078 -2.03966 D20 -0.84286 -0.00077 -0.08309 0.02605 -0.05709 -0.89995 D21 2.29618 -0.00029 -0.09284 0.02437 -0.06851 2.22768 D22 -0.02690 0.00035 -0.02422 0.01865 -0.00561 -0.03251 D23 3.11710 -0.00010 -0.01502 0.02025 0.00527 3.12237 D24 -3.08067 0.00014 0.00693 -0.03904 -0.03211 -3.11277 D25 -0.97637 0.00011 0.00672 -0.03985 -0.03313 -1.00950 D26 1.10166 0.00009 0.00602 -0.03978 -0.03376 1.06790 D27 -3.13825 0.00004 -0.00159 0.00022 -0.00137 -3.13962 D28 -1.04412 0.00002 -0.00157 0.00038 -0.00119 -1.04531 D29 1.05068 0.00001 -0.00086 0.00017 -0.00069 1.05000 D30 1.04714 0.00007 0.00032 0.00142 0.00174 1.04889 D31 3.14127 0.00005 0.00034 0.00158 0.00192 -3.13999 D32 -1.04711 0.00004 0.00105 0.00137 0.00242 -1.04469 D33 -1.04349 -0.00004 -0.00164 -0.00072 -0.00237 -1.04585 D34 1.05064 -0.00006 -0.00162 -0.00056 -0.00219 1.04846 D35 -3.13774 -0.00008 -0.00091 -0.00077 -0.00168 -3.13943 D36 3.13797 0.00000 -0.00436 0.00769 0.00335 3.14132 D37 0.00776 0.00003 -0.00712 0.00648 -0.00062 0.00714 D38 -0.00300 0.00013 -0.00234 0.00936 0.00702 0.00402 D39 -3.13321 0.00015 -0.00510 0.00815 0.00304 -3.13016 D40 -3.13608 -0.00003 0.00553 -0.00870 -0.00315 -3.13923 D41 0.00196 0.00002 0.00050 -0.00754 -0.00702 -0.00506 D42 0.00490 -0.00015 0.00356 -0.01034 -0.00679 -0.00189 D43 -3.14024 -0.00011 -0.00147 -0.00918 -0.01066 3.13229 D44 -0.00030 -0.00001 -0.00101 -0.00122 -0.00223 -0.00253 D45 -3.13805 0.00000 -0.00246 -0.00035 -0.00282 -3.14087 D46 3.12999 -0.00004 0.00175 -0.00006 0.00171 3.13169 D47 -0.00776 -0.00002 0.00030 0.00081 0.00112 -0.00664 D48 0.00181 -0.00010 0.00319 -0.00618 -0.00299 -0.00118 D49 -3.14051 0.00002 -0.00167 0.00224 0.00056 -3.13996 D50 3.13953 -0.00011 0.00465 -0.00705 -0.00239 3.13714 D51 -0.00279 0.00000 -0.00021 0.00136 0.00115 -0.00164 D52 0.00007 0.00008 -0.00199 0.00521 0.00322 0.00329 D53 -3.14114 0.00008 -0.00101 0.00634 0.00533 -3.13582 D54 -3.14080 -0.00004 0.00287 -0.00320 -0.00032 -3.14112 D55 0.00118 -0.00004 0.00385 -0.00207 0.00178 0.00296 D56 -0.00350 0.00005 -0.00143 0.00317 0.00175 -0.00175 D57 -3.14153 0.00001 0.00362 0.00201 0.00564 -3.13589 D58 3.13771 0.00005 -0.00240 0.00205 -0.00035 3.13736 D59 -0.00032 0.00001 0.00265 0.00089 0.00354 0.00322 Item Value Threshold Converged? Maximum Force 0.003052 0.000450 NO RMS Force 0.000579 0.000300 NO Maximum Displacement 0.233607 0.001800 NO RMS Displacement 0.072986 0.001200 NO Predicted change in Energy=-3.339541D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072779 -0.423480 -0.506964 2 6 0 0.226656 -0.894871 0.927302 3 6 0 1.715018 -1.125783 1.143943 4 8 0 2.111109 -1.667885 2.332628 5 6 0 1.183308 -1.983558 3.380171 6 6 0 1.995123 -2.523149 4.545504 7 1 0 1.330141 -2.782998 5.376444 8 1 0 2.549116 -3.418967 4.248593 9 1 0 2.713399 -1.774794 4.894465 10 1 0 0.627915 -1.084059 3.674798 11 1 0 0.460421 -2.731077 3.029310 12 8 0 2.556922 -0.867218 0.314501 13 1 0 -0.123338 -0.154932 1.655589 14 1 0 -0.326812 -1.818524 1.143816 15 6 0 -1.545015 -0.156077 -0.757200 16 6 0 -2.205538 0.915820 -0.145996 17 6 0 -3.560174 1.153962 -0.382666 18 6 0 -4.280417 0.322774 -1.240588 19 6 0 -3.634818 -0.747603 -1.861040 20 6 0 -2.281468 -0.982397 -1.618904 21 1 0 -1.783336 -1.815042 -2.109824 22 1 0 -4.184893 -1.398570 -2.535676 23 1 0 -5.334804 0.508616 -1.426423 24 1 0 -4.051101 1.993321 0.103164 25 1 0 -1.657441 1.580341 0.519143 26 1 0 0.300038 -1.172183 -1.212333 27 1 0 0.512876 0.483529 -0.703270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539153 0.000000 3 C 2.532774 1.521668 0.000000 4 O 3.792254 2.474601 1.365187 0.000000 5 C 4.372804 2.849033 2.453408 1.434507 0.000000 6 C 5.849125 4.343978 3.688050 2.375237 1.519277 7 H 6.492303 4.957576 4.561640 3.334398 2.155405 8 H 6.201823 4.774500 3.948831 2.632311 2.163328 9 H 6.226097 4.764088 3.935022 2.633855 2.162834 10 H 4.291208 2.783079 2.754770 2.083779 1.097435 11 H 4.256118 2.800845 2.775894 2.083390 1.097476 12 O 2.790526 2.409653 1.209807 2.216451 3.539967 13 H 2.179751 1.095631 2.141002 2.782114 2.832910 14 H 2.176179 1.098335 2.156144 2.716509 2.703513 15 C 1.517103 2.553857 3.896471 5.019944 5.282165 16 C 2.544147 3.216542 4.604655 5.608257 5.685466 17 C 3.829582 4.500424 5.946043 6.891958 6.819354 18 C 4.335818 5.147438 6.612832 7.588293 7.518169 19 C 3.824486 4.765241 6.147656 7.172826 7.225801 20 C 2.535174 3.575124 4.860636 5.948044 6.164231 21 H 2.726098 3.756451 4.827065 5.909631 6.242549 22 H 4.687851 5.630959 6.958660 7.963200 8.009809 23 H 5.422464 6.199971 7.679715 8.620280 8.473491 24 H 4.694702 5.226860 6.637783 7.506515 7.345296 25 H 2.753061 3.137370 4.368863 5.295438 5.381144 26 H 1.094118 2.158779 2.748883 4.011539 4.746534 27 H 1.097358 2.154222 2.728961 4.049642 4.817726 6 7 8 9 10 6 C 0.000000 7 H 1.095529 0.000000 8 H 1.094328 1.778316 0.000000 9 H 1.094408 1.778253 1.774104 0.000000 10 H 2.167572 2.505018 3.077670 2.512757 0.000000 11 H 2.167346 2.503627 2.514456 3.077205 1.776901 12 O 4.578113 5.549638 4.689197 4.671644 3.880680 13 H 4.295106 4.781641 4.951728 4.600147 2.346244 14 H 4.178440 4.646595 4.524602 4.828268 2.803001 15 C 6.801050 7.265591 7.243364 7.259177 5.022487 16 C 7.175112 7.528587 7.791632 7.539337 5.160081 17 C 8.286696 8.519518 8.926571 8.705369 6.245946 18 C 8.997808 9.214623 9.527553 9.536883 7.087448 19 C 8.711636 9.009706 9.094220 9.326941 6.994969 20 C 7.659182 8.075938 7.981161 8.246246 6.041368 21 H 7.685803 8.165469 7.859529 8.323600 6.309542 22 H 9.465748 9.743402 9.770117 10.145688 7.863334 23 H 9.928914 10.076468 10.477973 10.485283 8.007065 24 H 8.757266 8.920676 9.488957 9.105697 6.642291 25 H 6.811126 7.180372 7.523098 7.035952 4.720173 26 H 6.152326 6.860599 6.318869 6.593970 4.898910 27 H 6.227905 6.949895 6.625458 6.424715 4.651671 11 12 13 14 15 11 H 0.000000 12 O 3.903777 0.000000 13 H 2.977315 3.080530 0.000000 14 H 2.237762 3.147803 1.752385 0.000000 15 C 4.999005 4.298854 2.800485 2.803856 0.000000 16 C 5.521754 5.106104 2.954281 3.559475 1.399580 17 C 6.549832 6.479974 4.204703 4.649780 2.432559 18 C 7.073442 7.112214 5.088944 5.089355 2.818756 19 C 6.679870 6.563910 5.004840 4.595533 2.436317 20 C 5.672894 5.211654 4.008058 3.486030 1.402748 21 H 5.681925 5.060984 4.437330 3.564779 2.153731 22 H 7.370454 7.338794 5.967375 5.347879 3.416975 23 H 7.995861 8.197748 6.090851 6.091116 3.905403 24 H 7.157940 7.203701 4.738389 5.429866 3.411833 25 H 5.419834 4.877835 2.579952 3.703117 2.157971 26 H 4.521881 2.741851 3.072300 2.522327 2.154957 27 H 4.926317 2.653016 2.525197 3.068591 2.155672 16 17 18 19 20 16 C 0.000000 17 C 1.395623 0.000000 18 C 2.419702 1.394867 0.000000 19 C 2.784097 2.409795 1.395517 0.000000 20 C 2.403841 2.779820 2.417104 1.394745 0.000000 21 H 3.390057 3.867197 3.400183 2.151582 1.087399 22 H 3.871023 3.397226 2.156248 1.086957 2.153299 23 H 3.405527 2.157594 1.086648 2.157992 3.403385 24 H 2.151556 1.086997 2.156149 3.397654 3.866783 25 H 1.088305 2.148360 3.399725 3.872288 3.395332 26 H 3.431434 4.582634 4.818326 4.010508 2.620209 27 H 2.808417 4.140290 4.825994 4.478781 3.285679 21 22 23 24 25 21 H 0.000000 22 H 2.474323 0.000000 23 H 4.298761 2.487990 0.000000 24 H 4.954160 4.299570 2.488349 0.000000 25 H 4.296038 4.959218 4.296140 2.464386 0.000000 26 H 2.357797 4.681569 5.884077 5.539256 3.795539 27 H 3.540398 5.382290 5.892278 4.874392 2.721684 26 27 26 H 0.000000 27 H 1.745230 0.000000 Stoichiometry C11H14O2 Framework group C1[X(C11H14O2)] Deg. of freedom 75 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 0.448965 1.140708 -0.166176 2 6 0 -0.761252 0.194128 -0.074785 3 6 0 -2.076404 0.949682 -0.197209 4 8 0 -3.234223 0.252050 -0.006163 5 6 0 -3.246723 -1.156948 0.262870 6 6 0 -4.702987 -1.575689 0.373115 7 1 0 -4.769050 -2.649216 0.581345 8 1 0 -5.201264 -1.032049 1.181651 9 1 0 -5.235737 -1.367942 -0.560024 10 1 0 -2.744984 -1.699546 -0.548431 11 1 0 -2.709138 -1.366075 1.196530 12 8 0 -2.144799 2.132907 -0.439966 13 1 0 -0.716795 -0.563326 -0.865162 14 1 0 -0.737815 -0.357100 0.874919 15 6 0 1.782345 0.422818 -0.074886 16 6 0 2.225194 -0.425345 -1.096320 17 6 0 3.453603 -1.081199 -1.003418 18 6 0 4.265523 -0.897352 0.115796 19 6 0 3.839823 -0.051289 1.140698 20 6 0 2.610107 0.599635 1.043705 21 1 0 2.286926 1.261667 1.843521 22 1 0 4.466777 0.103601 2.015005 23 1 0 5.222760 -1.406558 0.187984 24 1 0 3.776301 -1.734492 -1.810039 25 1 0 1.609245 -0.573559 -1.981220 26 1 0 0.371236 1.894297 0.623226 27 1 0 0.384550 1.695746 -1.110621 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7395599 0.3045354 0.2834565 Standard basis: 6-31G(d) (6D, 7F) There are 223 symmetry adapted cartesian basis functions of A symmetry. There are 223 symmetry adapted basis functions of A symmetry. 223 basis functions, 420 primitive gaussians, 223 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 734.9223855780 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 223 RedAO= T EigKep= 4.64D-04 NBF= 223 NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 223 Initial guess from the checkpoint file: "/scratch/webmo-5066/608903/Gau-4793.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999637 -0.026852 0.002080 -0.000596 Ang= -3.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -578.059506390 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0096 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 -0.000035098 0.003710869 0.000409722 2 6 0.000034052 -0.001223357 -0.003182388 3 6 0.001884454 -0.002643704 -0.000060213 4 8 0.001754198 0.002698962 -0.004514259 5 6 -0.000861315 -0.000291323 0.000700145 6 6 -0.000424329 0.000071792 0.000480590 7 1 0.000084848 -0.000069151 0.000071554 8 1 -0.000162877 0.000103166 -0.000163544 9 1 -0.000141828 -0.000027215 -0.000148016 10 1 -0.000111491 -0.000201086 0.000179141 11 1 0.000039639 -0.000025940 0.000404002 12 8 -0.001534597 -0.000614423 0.003180478 13 1 -0.001295463 0.000698412 0.001353074 14 1 0.000132651 0.000729931 0.000377944 15 6 0.001176145 -0.003832352 -0.001846343 16 6 -0.001117719 0.001554702 0.000930555 17 6 0.000643290 0.000756575 0.001059794 18 6 -0.000477254 -0.000689458 -0.000549073 19 6 -0.000859188 0.000250540 0.000036302 20 6 0.001051909 0.000418404 0.000976031 21 1 0.000134493 -0.000288998 -0.000085243 22 1 0.000095067 -0.000107943 -0.000032512 23 1 -0.000028535 0.000101445 -0.000035532 24 1 -0.000102605 0.000099770 -0.000117697 25 1 0.000454919 0.000009565 -0.000136939 26 1 -0.000215225 -0.000520834 0.000098805 27 1 -0.000118140 -0.000668352 0.000613622 ------------------------------------------------------------------- Cartesian Forces: Max 0.004514259 RMS 0.001208121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003450015 RMS 0.000704436 Search for a local minimum. Step number 18 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 DE= -4.12D-04 DEPred=-3.34D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 3.84D-01 DXNew= 3.4659D+00 1.1532D+00 Trust test= 1.23D+00 RLast= 3.84D-01 DXMaxT set to 2.06D+00 ITU= 1 1 1 0 1 1 1 0 1 1 1 0 1 1 -1 1 1 0 Eigenvalues --- 0.00085 0.00141 0.00237 0.00245 0.00443 Eigenvalues --- 0.01430 0.01660 0.01752 0.01764 0.01765 Eigenvalues --- 0.01765 0.01765 0.01791 0.01816 0.01903 Eigenvalues --- 0.03973 0.04049 0.04980 0.05232 0.05400 Eigenvalues --- 0.05511 0.05569 0.05647 0.06083 0.08611 Eigenvalues --- 0.09389 0.10990 0.12973 0.13033 0.13863 Eigenvalues --- 0.15861 0.15915 0.15935 0.15997 0.16004 Eigenvalues --- 0.16007 0.16014 0.16127 0.20623 0.21342 Eigenvalues --- 0.21989 0.22011 0.22222 0.22702 0.22993 Eigenvalues --- 0.24100 0.24983 0.27897 0.28571 0.28887 Eigenvalues --- 0.29389 0.31246 0.34528 0.34718 0.34767 Eigenvalues --- 0.34784 0.34808 0.34810 0.34812 0.34813 Eigenvalues --- 0.34813 0.34817 0.34831 0.34881 0.34899 Eigenvalues --- 0.35047 0.38175 0.38473 0.39999 0.41729 Eigenvalues --- 0.41817 0.42576 0.49405 0.55716 1.11648 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 RFO step: Lambda=-4.35648256D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.21425 -1.21425 Iteration 1 RMS(Cart)= 0.07849039 RMS(Int)= 0.00315668 Iteration 2 RMS(Cart)= 0.00486801 RMS(Int)= 0.00002068 Iteration 3 RMS(Cart)= 0.00001029 RMS(Int)= 0.00001990 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001990 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90858 -0.00111 0.01732 -0.01491 0.00240 2.91098 R2 2.86691 -0.00128 0.00180 -0.00159 0.00021 2.86712 R3 2.06758 0.00022 -0.00308 0.00208 -0.00099 2.06659 R4 2.07371 -0.00072 0.00001 -0.00069 -0.00068 2.07302 R5 2.87554 0.00069 -0.00144 0.00075 -0.00068 2.87485 R6 2.07044 0.00179 -0.00497 0.00478 -0.00020 2.07024 R7 2.07555 -0.00061 -0.00091 0.00212 0.00121 2.07676 R8 2.57983 -0.00345 0.00984 -0.00639 0.00345 2.58328 R9 2.28620 -0.00338 0.00738 -0.00620 0.00118 2.28739 R10 2.71083 0.00223 -0.00738 0.00642 -0.00096 2.70986 R11 2.87102 -0.00019 0.00055 -0.00037 0.00018 2.87120 R12 2.07385 -0.00006 0.00019 0.00029 0.00047 2.07433 R13 2.07393 -0.00014 0.00094 -0.00117 -0.00022 2.07371 R14 2.07025 0.00002 0.00044 -0.00049 -0.00005 2.07020 R15 2.06798 -0.00012 0.00051 -0.00042 0.00010 2.06808 R16 2.06813 -0.00016 0.00057 -0.00046 0.00011 2.06824 R17 2.64482 0.00190 -0.00335 0.00290 -0.00045 2.64437 R18 2.65081 -0.00105 0.00071 -0.00063 0.00008 2.65089 R19 2.63735 -0.00023 -0.00147 0.00163 0.00015 2.63750 R20 2.05660 0.00015 0.00108 -0.00072 0.00036 2.05695 R21 2.63592 0.00109 -0.00087 0.00056 -0.00032 2.63560 R22 2.05413 0.00007 -0.00011 0.00012 0.00001 2.05413 R23 2.63714 0.00031 -0.00132 0.00150 0.00018 2.63732 R24 2.05347 0.00005 -0.00000 0.00001 0.00001 2.05347 R25 2.63569 0.00095 -0.00046 0.00029 -0.00016 2.63552 R26 2.05405 0.00004 -0.00013 0.00011 -0.00001 2.05404 R27 2.05489 0.00032 -0.00200 0.00193 -0.00007 2.05482 A1 1.97847 -0.00190 -0.00453 -0.00292 -0.00752 1.97096 A2 1.90169 0.00011 0.00861 -0.00779 0.00083 1.90252 A3 1.89232 0.00046 -0.01043 0.01106 0.00056 1.89288 A4 1.92298 0.00047 0.00888 -0.00212 0.00676 1.92974 A5 1.92061 0.00100 -0.00489 0.00437 -0.00062 1.91999 A6 1.84254 -0.00001 0.00288 -0.00246 0.00045 1.84299 A7 1.94919 0.00099 -0.00805 0.01196 0.00388 1.95307 A8 1.92883 -0.00052 -0.01137 0.01038 -0.00102 1.92781 A9 1.92114 0.00015 -0.00728 0.00486 -0.00241 1.91873 A10 1.89684 0.00005 0.01070 -0.00063 0.01000 1.90684 A11 1.91474 -0.00046 0.00764 -0.01581 -0.00822 1.90653 A12 1.85036 -0.00030 0.00977 -0.01226 -0.00256 1.84779 A13 2.05783 0.00051 -0.00035 -0.00406 -0.00444 2.05340 A14 2.15391 0.00099 -0.00730 0.01078 0.00345 2.15736 A15 2.07136 -0.00149 0.00756 -0.00661 0.00093 2.07229 A16 2.13597 -0.00099 -0.00085 -0.00016 -0.00101 2.13496 A17 1.86782 0.00057 -0.00400 0.00366 -0.00034 1.86748 A18 1.92091 -0.00001 -0.00199 -0.00010 -0.00209 1.91882 A19 1.92031 0.00005 -0.00091 0.00246 0.00155 1.92187 A20 1.93436 -0.00032 0.00193 -0.00135 0.00057 1.93492 A21 1.93400 -0.00038 0.00409 -0.00345 0.00063 1.93463 A22 1.88679 0.00008 0.00083 -0.00115 -0.00033 1.88646 A23 1.91950 0.00028 -0.00023 -0.00011 -0.00035 1.91915 A24 1.93171 -0.00034 0.00229 -0.00168 0.00061 1.93233 A25 1.93094 -0.00017 0.00052 -0.00039 0.00013 1.93107 A26 1.89538 0.00003 -0.00088 0.00088 0.00000 1.89538 A27 1.89518 0.00001 -0.00081 0.00051 -0.00031 1.89487 A28 1.89022 0.00020 -0.00098 0.00088 -0.00010 1.89011 A29 2.11876 -0.00158 -0.01471 0.00948 -0.00527 2.11348 A30 2.10247 0.00131 0.01289 -0.00841 0.00444 2.10691 A31 2.06195 0.00028 0.00182 -0.00100 0.00079 2.06275 A32 2.11147 0.00008 -0.00079 0.00083 0.00005 2.11151 A33 2.09077 -0.00045 -0.00175 -0.00035 -0.00210 2.08867 A34 2.08092 0.00036 0.00258 -0.00051 0.00206 2.08298 A35 2.09880 -0.00043 0.00006 -0.00077 -0.00071 2.09809 A36 2.08787 0.00034 0.00059 0.00014 0.00073 2.08860 A37 2.09651 0.00010 -0.00065 0.00063 -0.00002 2.09649 A38 2.08476 0.00011 0.00090 -0.00026 0.00063 2.08539 A39 2.09936 -0.00011 -0.00052 0.00035 -0.00018 2.09919 A40 2.09906 0.00000 -0.00038 -0.00008 -0.00045 2.09860 A41 2.09535 0.00023 -0.00062 0.00072 0.00009 2.09544 A42 2.09576 0.00003 -0.00176 0.00107 -0.00070 2.09507 A43 2.09207 -0.00026 0.00238 -0.00178 0.00060 2.09266 A44 2.11403 -0.00026 -0.00137 0.00052 -0.00085 2.11318 A45 2.08047 0.00013 0.00024 -0.00019 0.00005 2.08052 A46 2.08866 0.00014 0.00110 -0.00032 0.00077 2.08943 D1 -3.12247 -0.00038 0.01236 -0.01854 -0.00620 -3.12866 D2 -1.00859 0.00000 0.01258 -0.00408 0.00849 -1.00010 D3 1.02942 -0.00058 0.01327 -0.00994 0.00331 1.03272 D4 1.01276 0.00025 -0.00228 -0.00803 -0.01033 1.00243 D5 3.12663 0.00063 -0.00207 0.00643 0.00436 3.13100 D6 -1.11855 0.00005 -0.00137 0.00057 -0.00082 -1.11937 D7 -0.98440 -0.00004 -0.00471 -0.00691 -0.01159 -0.99599 D8 1.12947 0.00033 -0.00449 0.00756 0.00310 1.13257 D9 -3.11571 -0.00025 -0.00380 0.00169 -0.00208 -3.11779 D10 1.19567 0.00052 0.16502 -0.02034 0.14470 1.34037 D11 -1.95031 0.00068 0.16046 -0.00122 0.15926 -1.79105 D12 -2.95132 -0.00034 0.17957 -0.03412 0.14545 -2.80588 D13 0.18588 -0.00018 0.17501 -0.01500 0.16001 0.34589 D14 -0.92663 0.00052 0.18540 -0.03579 0.14960 -0.77702 D15 2.21058 0.00067 0.18084 -0.01666 0.16416 2.37474 D16 -3.03493 -0.00086 -0.05998 -0.07689 -0.13687 3.11139 D17 0.09270 0.00004 -0.07384 -0.06737 -0.14119 -0.04849 D18 1.11590 -0.00089 -0.04780 -0.09728 -0.14506 0.97084 D19 -2.03966 0.00001 -0.06166 -0.08775 -0.14937 -2.18903 D20 -0.89995 -0.00031 -0.06933 -0.07366 -0.14304 -1.04299 D21 2.22768 0.00059 -0.08318 -0.06414 -0.14735 2.08032 D22 -0.03251 0.00054 -0.00681 -0.00786 -0.01471 -0.04722 D23 3.12237 -0.00034 0.00640 -0.01706 -0.01063 3.11173 D24 -3.11277 0.00013 -0.03899 0.03317 -0.00582 -3.11860 D25 -1.00950 0.00008 -0.04022 0.03369 -0.00653 -1.01603 D26 1.06790 0.00021 -0.04099 0.03373 -0.00727 1.06064 D27 -3.13962 0.00002 -0.00166 -0.00250 -0.00416 3.13941 D28 -1.04531 0.00002 -0.00144 -0.00256 -0.00400 -1.04930 D29 1.05000 -0.00007 -0.00083 -0.00281 -0.00364 1.04636 D30 1.04889 -0.00015 0.00212 -0.00386 -0.00174 1.04714 D31 -3.13999 -0.00014 0.00234 -0.00391 -0.00157 -3.14156 D32 -1.04469 -0.00023 0.00294 -0.00417 -0.00122 -1.04590 D33 -1.04585 0.00021 -0.00287 0.00075 -0.00213 -1.04798 D34 1.04846 0.00021 -0.00265 0.00070 -0.00196 1.04650 D35 -3.13943 0.00013 -0.00205 0.00045 -0.00160 -3.14103 D36 3.14132 0.00013 0.00407 0.00893 0.01299 -3.12887 D37 0.00714 0.00024 -0.00076 0.01359 0.01283 0.01997 D38 0.00402 -0.00002 0.00852 -0.00974 -0.00122 0.00280 D39 -3.13016 0.00008 0.00370 -0.00508 -0.00138 -3.13154 D40 -3.13923 -0.00016 -0.00382 -0.00890 -0.01274 3.13122 D41 -0.00506 -0.00007 -0.00852 -0.00804 -0.01658 -0.02164 D42 -0.00189 -0.00001 -0.00824 0.00964 0.00139 -0.00049 D43 3.13229 0.00008 -0.01294 0.01050 -0.00245 3.12984 D44 -0.00253 0.00003 -0.00270 0.00230 -0.00040 -0.00293 D45 -3.14087 0.00011 -0.00342 0.00385 0.00043 -3.14044 D46 3.13169 -0.00007 0.00207 -0.00234 -0.00026 3.13143 D47 -0.00664 0.00000 0.00135 -0.00079 0.00057 -0.00607 D48 -0.00118 -0.00001 -0.00363 0.00551 0.00188 0.00069 D49 -3.13996 0.00004 0.00068 -0.00019 0.00048 -3.13947 D50 3.13714 -0.00008 -0.00291 0.00395 0.00104 3.13818 D51 -0.00164 -0.00003 0.00140 -0.00175 -0.00035 -0.00199 D52 0.00329 -0.00003 0.00391 -0.00561 -0.00170 0.00159 D53 -3.13582 -0.00001 0.00647 -0.00569 0.00077 -3.13505 D54 -3.14112 -0.00007 -0.00039 0.00009 -0.00031 -3.14143 D55 0.00296 -0.00006 0.00216 0.00001 0.00216 0.00512 D56 -0.00175 0.00004 0.00212 -0.00206 0.00006 -0.00169 D57 -3.13589 -0.00005 0.00684 -0.00292 0.00392 -3.13197 D58 3.13736 0.00002 -0.00043 -0.00197 -0.00241 3.13495 D59 0.00322 -0.00007 0.00429 -0.00284 0.00145 0.00467 Item Value Threshold Converged? Maximum Force 0.003450 0.000450 NO RMS Force 0.000704 0.000300 NO Maximum Displacement 0.342409 0.001800 NO RMS Displacement 0.078817 0.001200 NO Predicted change in Energy=-2.651246D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051029 -0.355358 -0.504608 2 6 0 0.230667 -0.974045 0.877702 3 6 0 1.718741 -1.186892 1.111592 4 8 0 2.104371 -1.698009 2.319389 5 6 0 1.167198 -1.977620 3.368136 6 6 0 1.966533 -2.496740 4.551384 7 1 0 1.294199 -2.724801 5.385699 8 1 0 2.509713 -3.407756 4.281807 9 1 0 2.693352 -1.749042 4.883859 10 1 0 0.621334 -1.063694 3.635879 11 1 0 0.436852 -2.724635 3.032344 12 8 0 2.568253 -0.946135 0.283635 13 1 0 -0.172255 -0.336127 1.671988 14 1 0 -0.291800 -1.936367 0.971024 15 6 0 -1.528183 -0.116350 -0.755273 16 6 0 -2.195132 0.964767 -0.168319 17 6 0 -3.557426 1.173778 -0.388451 18 6 0 -4.277958 0.303129 -1.205757 19 6 0 -3.626302 -0.778274 -1.800432 20 6 0 -2.265460 -0.983881 -1.574801 21 1 0 -1.761372 -1.823045 -2.048147 22 1 0 -4.177760 -1.458925 -2.443913 23 1 0 -5.338202 0.466021 -1.379425 24 1 0 -4.053911 2.021183 0.077358 25 1 0 -1.644410 1.658450 0.464395 26 1 0 0.369734 -1.004354 -1.277722 27 1 0 0.500360 0.589922 -0.580858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540424 0.000000 3 C 2.536856 1.521306 0.000000 4 O 3.797817 2.472519 1.367012 0.000000 5 C 4.371951 2.843680 2.453863 1.433997 0.000000 6 C 5.849711 4.339097 3.689074 2.374610 1.519373 7 H 6.489962 4.951594 4.562169 3.333607 2.155218 8 H 6.227704 4.764969 3.950713 2.634126 2.163892 9 H 6.205607 4.765997 3.936480 2.631731 2.163055 10 H 4.254109 2.787149 2.755268 2.082043 1.097686 11 H 4.285035 2.783803 2.774379 2.083959 1.097358 12 O 2.798389 2.412053 1.210433 2.219188 3.541337 13 H 2.180054 1.095526 2.147956 2.730729 2.713956 14 H 2.176017 1.098974 2.150291 2.759808 2.806515 15 C 1.517215 2.548687 3.895352 5.015041 5.266110 16 C 2.540275 3.276836 4.646097 5.636026 5.698195 17 C 3.827084 4.534969 5.971669 6.901848 6.809209 18 C 4.334990 5.128321 6.599293 7.560775 7.468068 19 C 3.826303 4.699675 6.100520 7.117545 7.150537 20 C 2.538516 3.499360 4.809552 5.896619 6.099450 21 H 2.731646 3.640002 4.743399 5.833950 6.159265 22 H 4.691340 5.540980 6.890889 7.887418 7.913124 23 H 5.421638 6.179055 7.664055 8.588139 8.416112 24 H 4.691449 5.288625 6.684676 7.535484 7.353885 25 H 2.744677 3.258338 4.452597 5.362852 5.436714 26 H 1.093592 2.160118 2.749903 4.053311 4.813231 27 H 1.096996 2.155488 2.739692 4.027271 4.757258 6 7 8 9 10 6 C 0.000000 7 H 1.095503 0.000000 8 H 1.094380 1.778336 0.000000 9 H 1.094466 1.778082 1.774125 0.000000 10 H 2.168255 2.504774 3.078607 2.514043 0.000000 11 H 2.167797 2.504661 2.514869 3.077609 1.776799 12 O 4.580406 5.551389 4.695570 4.671442 3.878383 13 H 4.187313 4.652731 4.841386 4.530359 2.239645 14 H 4.270019 4.756719 4.579820 4.925089 2.949039 15 C 6.785271 7.244404 7.246388 7.230965 4.979971 16 C 7.181718 7.525653 7.813971 7.535684 5.149666 17 C 8.269751 8.489876 8.922552 8.684028 6.218002 18 C 8.943020 9.146835 9.484540 9.481244 7.022301 19 C 8.635884 8.924168 9.030974 9.249873 6.904879 20 C 7.597937 8.009403 7.935824 8.178605 5.957445 21 H 7.609530 8.087753 7.798833 8.240312 6.209836 22 H 9.368221 9.635746 9.682745 10.049506 7.755732 23 H 9.864664 9.996849 10.423313 10.423103 7.937844 24 H 8.756384 8.905342 9.499048 9.101791 6.636072 25 H 6.856237 7.215784 7.582599 7.068157 4.754154 26 H 6.225388 6.943756 6.423722 6.627129 4.920397 27 H 6.165797 6.871490 6.607907 6.335858 4.531000 11 12 13 14 15 11 H 0.000000 12 O 3.906576 0.000000 13 H 2.815414 3.132095 0.000000 14 H 2.324079 3.103702 1.751117 0.000000 15 C 5.001056 4.306816 2.788985 2.796642 0.000000 16 C 5.548268 5.152246 3.028380 3.652034 1.399339 17 C 6.546275 6.516876 4.240825 4.710147 2.432450 18 C 7.025545 7.116850 5.054390 5.063908 2.817829 19 C 6.607062 6.537891 4.917685 4.487878 2.435693 20 C 5.617695 5.178802 3.916980 3.359135 1.402788 21 H 5.608604 4.995181 4.309945 3.359743 2.153766 22 H 7.272280 7.294598 5.851955 5.195231 3.416763 23 H 7.936954 8.201949 6.053227 6.063188 3.904480 24 H 7.170891 7.259516 4.813211 5.533020 3.411982 25 H 5.489759 4.956114 2.757509 3.874137 2.156621 26 H 4.641178 2.697167 3.072632 2.522525 2.159536 27 H 4.903627 2.717168 2.526914 3.068875 2.155047 16 17 18 19 20 16 C 0.000000 17 C 1.395704 0.000000 18 C 2.419133 1.394699 0.000000 19 C 2.783924 2.410175 1.395610 0.000000 20 C 2.404240 2.780665 2.417175 1.394659 0.000000 21 H 3.390251 3.867991 3.400506 2.151947 1.087363 22 H 3.870843 3.397185 2.155900 1.086950 2.153581 23 H 3.405057 2.157339 1.086651 2.157804 3.403252 24 H 2.152076 1.087000 2.155989 3.397926 3.867634 25 H 1.088493 2.149857 3.400276 3.872333 3.394988 26 H 3.418589 4.577952 4.828636 4.036414 2.651966 27 H 2.752521 4.104088 4.827533 4.515381 3.333848 21 22 23 24 25 21 H 0.000000 22 H 2.475509 0.000000 23 H 4.298921 2.487002 0.000000 24 H 4.954957 4.299221 2.488001 0.000000 25 H 4.295039 4.959248 4.297169 2.467198 0.000000 26 H 2.409444 4.716602 5.895157 5.527997 3.765936 27 H 3.618118 5.436318 5.894223 4.819039 2.614258 26 27 26 H 0.000000 27 H 1.744821 0.000000 Stoichiometry C11H14O2 Framework group C1[X(C11H14O2)] Deg. of freedom 75 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 0.450406 1.153601 -0.243434 2 6 0 -0.755667 0.226468 -0.001111 3 6 0 -2.077735 0.963416 -0.154132 4 8 0 -3.228140 0.241381 0.000645 5 6 0 -3.219675 -1.172347 0.240749 6 6 0 -4.670008 -1.617631 0.322924 7 1 0 -4.720140 -2.696869 0.504190 8 1 0 -5.187523 -1.102417 1.138031 9 1 0 -5.195071 -1.396427 -0.611546 10 1 0 -2.698207 -1.687693 -0.576199 11 1 0 -2.689802 -1.393132 1.175993 12 8 0 -2.161258 2.148602 -0.385446 13 1 0 -0.732283 -0.621325 -0.694564 14 1 0 -0.697824 -0.207929 1.006708 15 6 0 1.781749 0.437536 -0.114139 16 6 0 2.255738 -0.396387 -1.132990 17 6 0 3.473730 -1.065822 -1.005166 18 6 0 4.243165 -0.908998 0.147467 19 6 0 3.785166 -0.078588 1.171372 20 6 0 2.566031 0.585774 1.039439 21 1 0 2.218814 1.238455 1.836813 22 1 0 4.380429 0.054931 2.070981 23 1 0 5.192546 -1.428166 0.247230 24 1 0 3.822054 -1.707570 -1.810399 25 1 0 1.671171 -0.521469 -2.042635 26 1 0 0.397880 1.995565 0.452469 27 1 0 0.355731 1.592056 -1.244530 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7095902 0.3069454 0.2851397 Standard basis: 6-31G(d) (6D, 7F) There are 223 symmetry adapted cartesian basis functions of A symmetry. There are 223 symmetry adapted basis functions of A symmetry. 223 basis functions, 420 primitive gaussians, 223 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 735.1744664757 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 223 RedAO= T EigKep= 4.64D-04 NBF= 223 NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 223 Initial guess from the checkpoint file: "/scratch/webmo-5066/608903/Gau-4793.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999986 -0.004933 0.001349 -0.001478 Ang= -0.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -578.059795695 A.U. after 11 cycles NFock= 11 Conv=0.93D-08 -V/T= 2.0096 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 -0.000237680 0.003150918 0.000872972 2 6 -0.000061859 0.000237227 -0.003528068 3 6 0.002671857 -0.002656950 0.000429491 4 8 0.001988388 0.002794028 -0.005988734 5 6 -0.000807635 -0.000138363 0.000848457 6 6 -0.000525928 0.000050135 0.000535825 7 1 0.000083359 -0.000111512 0.000108401 8 1 -0.000196160 0.000131098 -0.000189005 9 1 -0.000181065 -0.000026391 -0.000212818 10 1 0.000051985 -0.000492065 0.000577935 11 1 -0.000098422 -0.000017055 0.000189855 12 8 -0.002774197 -0.000804626 0.004126488 13 1 -0.001241700 0.000613662 0.000656092 14 1 0.000273592 0.000272635 0.000776766 15 6 0.001527892 -0.003566656 -0.001345320 16 6 -0.001080228 0.001557924 0.000993089 17 6 0.000564510 0.000836161 0.000942001 18 6 -0.000611124 -0.000719131 -0.000271729 19 6 -0.000727068 0.000150581 -0.000067421 20 6 0.001284203 0.000565917 0.000644035 21 1 0.000136653 -0.000428312 -0.000109417 22 1 0.000145255 -0.000148669 -0.000038422 23 1 -0.000024351 0.000125117 -0.000084746 24 1 -0.000069380 0.000113638 -0.000138335 25 1 0.000376944 -0.000077849 -0.000166640 26 1 -0.000326841 -0.000907251 -0.000039044 27 1 -0.000141000 -0.000504213 0.000478293 ------------------------------------------------------------------- Cartesian Forces: Max 0.005988734 RMS 0.001341196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004929565 RMS 0.000803572 Search for a local minimum. Step number 19 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 DE= -2.89D-04 DEPred=-2.65D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 5.18D-01 DXNew= 3.4659D+00 1.5552D+00 Trust test= 1.09D+00 RLast= 5.18D-01 DXMaxT set to 2.06D+00 ITU= 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 -1 1 1 0 Eigenvalues --- 0.00064 0.00170 0.00237 0.00248 0.00532 Eigenvalues --- 0.01428 0.01659 0.01749 0.01764 0.01765 Eigenvalues --- 0.01765 0.01766 0.01790 0.01818 0.01903 Eigenvalues --- 0.03912 0.04125 0.04998 0.05254 0.05408 Eigenvalues --- 0.05507 0.05542 0.05585 0.05969 0.08601 Eigenvalues --- 0.09318 0.10989 0.12975 0.13031 0.13907 Eigenvalues --- 0.15859 0.15897 0.15930 0.15994 0.16000 Eigenvalues --- 0.16005 0.16008 0.16118 0.20504 0.21303 Eigenvalues --- 0.21978 0.22007 0.22277 0.22575 0.22949 Eigenvalues --- 0.24107 0.25223 0.27873 0.28564 0.28879 Eigenvalues --- 0.29319 0.31298 0.34578 0.34721 0.34758 Eigenvalues --- 0.34784 0.34808 0.34809 0.34812 0.34813 Eigenvalues --- 0.34813 0.34817 0.34830 0.34882 0.34914 Eigenvalues --- 0.35091 0.38081 0.38418 0.39911 0.41570 Eigenvalues --- 0.41800 0.42269 0.47152 0.54441 1.05189 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 RFO step: Lambda=-3.76040329D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.55972 1.78746 -1.34719 Iteration 1 RMS(Cart)= 0.09094920 RMS(Int)= 0.00235887 Iteration 2 RMS(Cart)= 0.00398880 RMS(Int)= 0.00003867 Iteration 3 RMS(Cart)= 0.00000612 RMS(Int)= 0.00003850 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91098 -0.00159 0.01816 -0.01555 0.00260 2.91358 R2 2.86712 -0.00179 0.00190 -0.00328 -0.00138 2.86574 R3 2.06659 0.00044 -0.00297 0.00323 0.00025 2.06684 R4 2.07302 -0.00054 0.00031 -0.00152 -0.00120 2.07182 R5 2.87485 0.00045 -0.00130 0.00201 0.00071 2.87556 R6 2.07024 0.00129 -0.00543 0.00556 0.00013 2.07038 R7 2.07676 -0.00030 -0.00154 0.00102 -0.00051 2.07625 R8 2.58328 -0.00438 0.00940 -0.01009 -0.00069 2.58259 R9 2.28739 -0.00493 0.00767 -0.00731 0.00037 2.28775 R10 2.70986 0.00257 -0.00777 0.00841 0.00064 2.71050 R11 2.87120 -0.00026 0.00053 -0.00064 -0.00011 2.87109 R12 2.07433 -0.00029 -0.00000 -0.00002 -0.00002 2.07430 R13 2.07371 0.00002 0.00114 -0.00128 -0.00014 2.07357 R14 2.07020 0.00005 0.00051 -0.00051 0.00000 2.07020 R15 2.06808 -0.00016 0.00053 -0.00052 0.00001 2.06809 R16 2.06824 -0.00020 0.00058 -0.00060 -0.00002 2.06822 R17 2.64437 0.00186 -0.00352 0.00406 0.00053 2.64490 R18 2.65089 -0.00101 0.00075 -0.00140 -0.00065 2.65023 R19 2.63750 -0.00013 -0.00170 0.00148 -0.00023 2.63727 R20 2.05695 0.00004 0.00104 -0.00092 0.00012 2.05707 R21 2.63560 0.00115 -0.00083 0.00118 0.00035 2.63595 R22 2.05413 0.00006 -0.00013 0.00012 -0.00001 2.05412 R23 2.63732 0.00049 -0.00154 0.00164 0.00009 2.63741 R24 2.05347 0.00006 -0.00001 0.00004 0.00003 2.05350 R25 2.63552 0.00084 -0.00043 0.00067 0.00023 2.63576 R26 2.05404 0.00004 -0.00013 0.00014 0.00000 2.05404 R27 2.05482 0.00044 -0.00219 0.00247 0.00028 2.05510 A1 1.97096 -0.00164 -0.00172 -0.00581 -0.00763 1.96333 A2 1.90252 0.00003 0.00918 -0.00906 0.00016 1.90268 A3 1.89288 0.00042 -0.01182 0.01118 -0.00077 1.89211 A4 1.92974 0.00029 0.00688 -0.00367 0.00323 1.93297 A5 1.91999 0.00088 -0.00516 0.00708 0.00173 1.92172 A6 1.84299 0.00014 0.00299 0.00092 0.00395 1.84695 A7 1.95307 0.00046 -0.01064 0.01060 -0.00001 1.95306 A8 1.92781 -0.00055 -0.01216 0.00744 -0.00465 1.92317 A9 1.91873 0.00044 -0.00701 0.00567 -0.00140 1.91733 A10 1.90684 0.00049 0.00747 -0.00390 0.00359 1.91043 A11 1.90653 -0.00064 0.01209 -0.00981 0.00218 1.90871 A12 1.84779 -0.00025 0.01197 -0.01144 0.00038 1.84817 A13 2.05340 0.00174 0.00156 0.00181 0.00333 2.05672 A14 2.15736 0.00018 -0.00962 0.00693 -0.00274 2.15462 A15 2.07229 -0.00191 0.00798 -0.00852 -0.00058 2.07171 A16 2.13496 -0.00038 -0.00049 0.00171 0.00122 2.13618 A17 1.86748 0.00064 -0.00429 0.00388 -0.00041 1.86707 A18 1.91882 0.00029 -0.00129 0.00051 -0.00078 1.91804 A19 1.92187 -0.00012 -0.00169 0.00213 0.00044 1.92231 A20 1.93492 -0.00063 0.00189 -0.00198 -0.00010 1.93482 A21 1.93463 -0.00032 0.00426 -0.00404 0.00021 1.93485 A22 1.88646 0.00014 0.00107 -0.00045 0.00061 1.88707 A23 1.91915 0.00035 -0.00011 0.00013 0.00002 1.91917 A24 1.93233 -0.00039 0.00227 -0.00222 0.00005 1.93238 A25 1.93107 -0.00025 0.00052 -0.00057 -0.00005 1.93103 A26 1.89538 0.00002 -0.00097 0.00098 0.00001 1.89538 A27 1.89487 0.00003 -0.00077 0.00074 -0.00003 1.89484 A28 1.89011 0.00025 -0.00104 0.00104 -0.00000 1.89011 A29 2.11348 -0.00095 -0.01400 0.00890 -0.00508 2.10841 A30 2.10691 0.00056 0.01234 -0.00845 0.00390 2.11081 A31 2.06275 0.00039 0.00167 -0.00065 0.00103 2.06377 A32 2.11151 -0.00001 -0.00089 0.00082 -0.00009 2.11142 A33 2.08867 -0.00039 -0.00101 -0.00158 -0.00259 2.08608 A34 2.08298 0.00039 0.00195 0.00073 0.00268 2.08566 A35 2.09809 -0.00042 0.00038 -0.00119 -0.00081 2.09729 A36 2.08860 0.00030 0.00033 0.00057 0.00090 2.08950 A37 2.09649 0.00012 -0.00071 0.00061 -0.00010 2.09639 A38 2.08539 0.00010 0.00072 -0.00008 0.00064 2.08603 A39 2.09919 -0.00010 -0.00050 0.00021 -0.00030 2.09889 A40 2.09860 0.00000 -0.00022 -0.00012 -0.00034 2.09826 A41 2.09544 0.00022 -0.00073 0.00092 0.00019 2.09563 A42 2.09507 0.00010 -0.00165 0.00142 -0.00023 2.09484 A43 2.09266 -0.00032 0.00238 -0.00234 0.00003 2.09269 A44 2.11318 -0.00028 -0.00114 0.00019 -0.00096 2.11222 A45 2.08052 0.00019 0.00025 0.00034 0.00058 2.08110 A46 2.08943 0.00009 0.00088 -0.00052 0.00036 2.08979 D1 -3.12866 -0.00062 0.01645 -0.01253 0.00388 -3.12478 D2 -1.00010 -0.00006 0.01022 -0.00496 0.00519 -0.99491 D3 1.03272 -0.00043 0.01327 -0.01113 0.00209 1.03481 D4 1.00243 0.00011 0.00201 0.00284 0.00486 1.00730 D5 3.13100 0.00067 -0.00421 0.01041 0.00617 3.13717 D6 -1.11937 0.00030 -0.00116 0.00424 0.00307 -1.11629 D7 -0.99599 -0.00030 -0.00012 0.00057 0.00053 -0.99547 D8 1.13257 0.00027 -0.00635 0.00815 0.00183 1.13441 D9 -3.11779 -0.00011 -0.00330 0.00197 -0.00126 -3.11906 D10 1.34037 0.00045 0.11938 0.00623 0.12565 1.46602 D11 -1.79105 0.00056 0.10791 0.02901 0.13694 -1.65411 D12 -2.80588 -0.00046 0.13519 -0.01240 0.12280 -2.68308 D13 0.34589 -0.00035 0.12372 0.01038 0.13409 0.47998 D14 -0.77702 0.00041 0.13983 -0.00922 0.13060 -0.64643 D15 2.37474 0.00052 0.12836 0.01356 0.14189 2.51663 D16 3.11139 -0.00021 -0.00629 0.00194 -0.00439 3.10699 D17 -0.04849 0.00017 -0.01976 0.01597 -0.00381 -0.05230 D18 0.97084 -0.00017 0.01084 -0.01190 -0.00100 0.96984 D19 -2.18903 0.00021 -0.00264 0.00213 -0.00042 -2.18945 D20 -1.04299 0.00022 -0.01394 0.00934 -0.00466 -1.04765 D21 2.08032 0.00060 -0.02742 0.02336 -0.00408 2.07624 D22 -0.04722 0.00042 -0.00108 0.00361 0.00248 -0.04474 D23 3.11173 0.00004 0.01178 -0.00987 0.00195 3.11369 D24 -3.11860 -0.00017 -0.04069 0.02192 -0.01878 -3.13737 D25 -1.01603 -0.00038 -0.04175 0.02216 -0.01958 -1.03561 D26 1.06064 -0.00010 -0.04228 0.02324 -0.01904 1.04160 D27 3.13941 0.00014 -0.00001 -0.00177 -0.00178 3.13763 D28 -1.04930 0.00015 0.00016 -0.00189 -0.00173 -1.05103 D29 1.04636 0.00004 0.00068 -0.00241 -0.00173 1.04463 D30 1.04714 -0.00024 0.00311 -0.00365 -0.00053 1.04661 D31 -3.14156 -0.00023 0.00328 -0.00377 -0.00048 3.14114 D32 -1.04590 -0.00035 0.00380 -0.00429 -0.00048 -1.04638 D33 -1.04798 0.00020 -0.00225 0.00088 -0.00137 -1.04935 D34 1.04650 0.00021 -0.00208 0.00077 -0.00132 1.04518 D35 -3.14103 0.00010 -0.00156 0.00025 -0.00132 3.14084 D36 -3.12887 0.00011 -0.00120 0.01236 0.01108 -3.11779 D37 0.01997 0.00020 -0.00649 0.01735 0.01081 0.03078 D38 0.00280 0.00000 0.00999 -0.00990 0.00010 0.00290 D39 -3.13154 0.00009 0.00471 -0.00491 -0.00017 -3.13171 D40 3.13122 -0.00017 0.00136 -0.01277 -0.01150 3.11972 D41 -0.02164 -0.00003 -0.00216 -0.01141 -0.01365 -0.03528 D42 -0.00049 -0.00005 -0.00976 0.00930 -0.00045 -0.00094 D43 3.12984 0.00008 -0.01328 0.01066 -0.00260 3.12724 D44 -0.00293 0.00005 -0.00282 0.00290 0.00007 -0.00286 D45 -3.14044 0.00012 -0.00398 0.00501 0.00102 -3.13941 D46 3.13143 -0.00004 0.00241 -0.00208 0.00032 3.13175 D47 -0.00607 0.00003 0.00125 0.00002 0.00127 -0.00480 D48 0.00069 -0.00006 -0.00485 0.00495 0.00011 0.00080 D49 -3.13947 0.00005 0.00054 0.00026 0.00080 -3.13867 D50 3.13818 -0.00013 -0.00368 0.00284 -0.00085 3.13733 D51 -0.00199 -0.00001 0.00171 -0.00186 -0.00015 -0.00214 D52 0.00159 0.00001 0.00509 -0.00555 -0.00046 0.00113 D53 -3.13505 0.00001 0.00684 -0.00524 0.00158 -3.13347 D54 -3.14143 -0.00010 -0.00030 -0.00086 -0.00115 3.14061 D55 0.00512 -0.00010 0.00144 -0.00055 0.00089 0.00601 D56 -0.00169 0.00004 0.00233 -0.00167 0.00063 -0.00106 D57 -3.13197 -0.00009 0.00587 -0.00304 0.00279 -3.12918 D58 3.13495 0.00004 0.00059 -0.00197 -0.00140 3.13355 D59 0.00467 -0.00009 0.00413 -0.00334 0.00076 0.00543 Item Value Threshold Converged? Maximum Force 0.004930 0.000450 NO RMS Force 0.000804 0.000300 NO Maximum Displacement 0.349957 0.001800 NO RMS Displacement 0.091297 0.001200 NO Predicted change in Energy=-1.632975D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038542 -0.297171 -0.495634 2 6 0 0.232604 -0.953176 0.873047 3 6 0 1.721250 -1.136357 1.129750 4 8 0 2.101142 -1.670787 2.328831 5 6 0 1.156209 -2.006748 3.354280 6 6 0 1.950264 -2.562025 4.524522 7 1 0 1.272530 -2.832232 5.341708 8 1 0 2.508780 -3.454176 4.224846 9 1 0 2.663160 -1.818535 4.894439 10 1 0 0.594673 -1.111964 3.652483 11 1 0 0.440700 -2.749714 2.980002 12 8 0 2.577628 -0.850669 0.323142 13 1 0 -0.204441 -0.348534 1.675375 14 1 0 -0.268778 -1.929435 0.924820 15 6 0 -1.517767 -0.086934 -0.755292 16 6 0 -2.178746 1.043266 -0.260627 17 6 0 -3.545819 1.226352 -0.473341 18 6 0 -4.276621 0.279147 -1.190577 19 6 0 -3.630923 -0.851921 -1.692202 20 6 0 -2.264896 -1.030955 -1.474644 21 1 0 -1.764920 -1.908510 -1.877888 22 1 0 -4.190903 -1.591473 -2.258724 23 1 0 -5.340605 0.421542 -1.359416 24 1 0 -4.038157 2.112801 -0.081716 25 1 0 -1.617113 1.793854 0.292670 26 1 0 0.409050 -0.912997 -1.280908 27 1 0 0.490351 0.662548 -0.530460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541801 0.000000 3 C 2.538302 1.521683 0.000000 4 O 3.800352 2.475017 1.366648 0.000000 5 C 4.378575 2.849487 2.454666 1.434335 0.000000 6 C 5.855500 4.344194 3.689099 2.374475 1.519316 7 H 6.497692 4.957946 4.562667 3.333614 2.155185 8 H 6.224023 4.761359 3.946151 2.634676 2.163881 9 H 6.218249 4.777869 3.940233 2.630596 2.162964 10 H 4.274544 2.807413 2.762960 2.081775 1.097673 11 H 4.280735 2.776709 2.768784 2.084508 1.097285 12 O 2.796623 2.410818 1.210626 2.218652 3.541856 13 H 2.177944 1.095595 2.150967 2.736982 2.723924 14 H 2.176003 1.098703 2.152018 2.766707 2.817594 15 C 1.516486 2.542767 3.891774 5.011678 5.265398 16 C 2.536232 3.329505 4.679089 5.691118 5.787233 17 C 3.823952 4.565039 5.991186 6.937849 6.871149 18 C 4.333175 5.109821 6.584985 7.540845 7.442895 19 C 3.826843 4.638706 6.057234 7.049526 7.051045 20 C 2.540384 3.428587 4.762703 5.825641 5.997886 21 H 2.736315 3.531347 4.668564 5.718342 5.993182 22 H 4.693166 5.457364 6.829527 7.787283 7.763367 23 H 5.419828 6.159091 7.648059 8.565081 8.385947 24 H 4.687879 5.343331 6.722756 7.603767 7.467141 25 H 2.735999 3.362211 4.520122 5.474953 5.613318 26 H 1.093726 2.161544 2.753731 4.058034 4.820737 27 H 1.096358 2.155651 2.739976 4.026741 4.760222 6 7 8 9 10 6 C 0.000000 7 H 1.095503 0.000000 8 H 1.094386 1.778345 0.000000 9 H 1.094457 1.778056 1.774122 0.000000 10 H 2.168122 2.504454 3.078532 2.514027 0.000000 11 H 2.167844 2.505275 2.514529 3.077578 1.777122 12 O 4.579729 5.551204 4.691085 4.673417 3.883927 13 H 4.202372 4.668211 4.848338 4.554822 2.265031 14 H 4.275765 4.764406 4.574914 4.936236 2.975559 15 C 6.784523 7.245400 7.235550 7.238650 4.994154 16 C 7.276297 7.636553 7.894261 7.629460 5.258260 17 C 8.338906 8.573411 8.979893 8.754188 6.295540 18 C 8.916765 9.118360 9.450195 9.465106 7.008561 19 C 8.527705 8.800078 8.915108 9.161531 6.818280 20 C 7.490109 7.888005 7.819473 8.091429 5.871211 21 H 7.431052 7.886820 7.609005 8.091996 6.065243 22 H 9.201539 9.442200 9.507476 9.909463 7.620632 23 H 9.832556 9.961208 10.383546 10.401389 7.918226 24 H 8.884402 9.059264 9.612497 9.226330 6.768047 25 H 7.043325 7.432596 7.747697 7.248886 4.962269 26 H 6.228776 6.948964 6.417148 6.635956 4.940890 27 H 6.171066 6.878055 6.605634 6.348732 4.544974 11 12 13 14 15 11 H 0.000000 12 O 3.902786 0.000000 13 H 2.807833 3.133780 0.000000 14 H 2.323788 3.102867 1.751205 0.000000 15 C 4.987827 4.303321 2.775140 2.788828 0.000000 16 C 5.634703 5.152754 3.095657 3.726958 1.399621 17 C 6.605075 6.514983 4.273412 4.759500 2.432532 18 C 6.987192 7.109751 5.018996 5.041383 2.816871 19 C 6.481453 6.527459 4.830606 4.394754 2.434837 20 C 5.488010 5.168614 3.825414 3.247950 1.402442 21 H 5.401064 4.982097 4.182618 3.177114 2.153937 22 H 7.087844 7.282021 5.737065 5.062829 3.416080 23 H 7.893726 8.194385 6.015244 6.038895 3.903537 24 H 7.285488 7.260487 4.882921 5.617918 3.412463 25 H 5.665718 4.958859 2.915020 4.010050 2.155332 26 H 4.640032 2.698072 3.071579 2.521475 2.161314 27 H 4.895850 2.715730 2.524031 3.067979 2.155183 16 17 18 19 20 16 C 0.000000 17 C 1.395584 0.000000 18 C 2.418629 1.394883 0.000000 19 C 2.783874 2.410826 1.395660 0.000000 20 C 2.404922 2.781871 2.417457 1.394782 0.000000 21 H 3.391130 3.869329 3.401011 2.152400 1.087513 22 H 3.870790 3.397626 2.155807 1.086951 2.153710 23 H 3.404590 2.157338 1.086667 2.157652 3.403382 24 H 2.152515 1.086995 2.156090 3.398393 3.868838 25 H 1.088555 2.151450 3.401080 3.872373 3.394491 26 H 3.400681 4.568366 4.835792 4.061315 2.683549 27 H 2.709582 4.075758 4.827709 4.541824 3.369098 21 22 23 24 25 21 H 0.000000 22 H 2.476074 0.000000 23 H 4.299241 2.486523 0.000000 24 H 4.956287 4.299342 2.487820 0.000000 25 H 4.294260 4.959279 4.298491 2.470495 0.000000 26 H 2.464463 4.751424 5.903024 5.511004 3.729414 27 H 3.675888 5.475550 5.894515 4.776190 2.529585 26 27 26 H 0.000000 27 H 1.747033 0.000000 Stoichiometry C11H14O2 Framework group C1[X(C11H14O2)] Deg. of freedom 75 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 0.451977 1.186312 -0.148233 2 6 0 -0.747930 0.232282 0.016694 3 6 0 -2.076152 0.967365 -0.088190 4 8 0 -3.222884 0.229064 -0.000746 5 6 0 -3.209129 -1.199242 0.129899 6 6 0 -4.657806 -1.653120 0.190333 7 1 0 -4.704413 -2.743380 0.286700 8 1 0 -5.168510 -1.204770 1.048147 9 1 0 -5.192014 -1.360501 -0.718971 10 1 0 -2.694505 -1.648023 -0.729545 11 1 0 -2.670243 -1.490181 1.040387 12 8 0 -2.165999 2.166727 -0.226300 13 1 0 -0.708231 -0.559455 -0.739551 14 1 0 -0.689103 -0.276760 0.988580 15 6 0 1.782834 0.463607 -0.069222 16 6 0 2.327356 -0.160918 -1.197231 17 6 0 3.538040 -0.851014 -1.121950 18 6 0 4.228594 -0.925058 0.087740 19 6 0 3.699422 -0.305247 1.220735 20 6 0 2.487894 0.381154 1.140297 21 1 0 2.086304 0.871961 2.023766 22 1 0 4.234395 -0.351342 2.165797 23 1 0 5.172754 -1.459701 0.147426 24 1 0 3.943300 -1.326836 -2.011285 25 1 0 1.802144 -0.102146 -2.148887 26 1 0 0.391022 1.970308 0.611946 27 1 0 0.357564 1.697771 -1.113374 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6932617 0.3071955 0.2871589 Standard basis: 6-31G(d) (6D, 7F) There are 223 symmetry adapted cartesian basis functions of A symmetry. There are 223 symmetry adapted basis functions of A symmetry. 223 basis functions, 420 primitive gaussians, 223 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 735.3615479159 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 223 RedAO= T EigKep= 4.64D-04 NBF= 223 NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 223 Initial guess from the checkpoint file: "/scratch/webmo-5066/608903/Gau-4793.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.998371 -0.056936 0.003356 -0.001249 Ang= -6.54 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -578.059946929 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0096 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 -0.000349113 0.002245570 0.001363454 2 6 0.000056527 0.000644241 -0.003671893 3 6 0.002771341 -0.002340913 -0.000048924 4 8 0.001815547 0.002831746 -0.005753507 5 6 -0.000790526 -0.000053667 0.000611483 6 6 -0.000537067 -0.000001005 0.000555330 7 1 0.000081963 -0.000110506 0.000106670 8 1 -0.000194007 0.000138716 -0.000187838 9 1 -0.000180573 -0.000016600 -0.000213790 10 1 -0.000047752 -0.000458721 0.000450659 11 1 -0.000105119 -0.000020280 0.000197974 12 8 -0.002795343 -0.001037363 0.004196136 13 1 -0.001039683 0.000432827 0.000903816 14 1 0.000312267 0.000050123 0.000946631 15 6 0.001496362 -0.002469864 -0.000404137 16 6 -0.000850568 0.001277128 0.000729659 17 6 0.000302723 0.000759232 0.000580500 18 6 -0.000627329 -0.000476983 0.000001672 19 6 -0.000424268 0.000019082 -0.000190250 20 6 0.001121540 0.000532982 0.000216088 21 1 0.000097633 -0.000488796 -0.000047808 22 1 0.000140585 -0.000164524 -0.000014102 23 1 -0.000025206 0.000098231 -0.000090067 24 1 -0.000049146 0.000092163 -0.000120595 25 1 0.000169762 -0.000126580 -0.000151021 26 1 -0.000196771 -0.000886682 -0.000081051 27 1 -0.000153779 -0.000469557 0.000114910 ------------------------------------------------------------------- Cartesian Forces: Max 0.005753507 RMS 0.001250525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005017950 RMS 0.000771674 Search for a local minimum. Step number 20 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 DE= -1.51D-04 DEPred=-1.63D-04 R= 9.26D-01 TightC=F SS= 1.41D+00 RLast= 3.27D-01 DXNew= 3.4659D+00 9.8095D-01 Trust test= 9.26D-01 RLast= 3.27D-01 DXMaxT set to 2.06D+00 ITU= 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 -1 1 1 0 Eigenvalues --- 0.00094 0.00169 0.00237 0.00249 0.00537 Eigenvalues --- 0.01425 0.01660 0.01753 0.01764 0.01765 Eigenvalues --- 0.01765 0.01766 0.01786 0.01825 0.01903 Eigenvalues --- 0.03875 0.04124 0.05006 0.05298 0.05411 Eigenvalues --- 0.05449 0.05509 0.05576 0.05899 0.08808 Eigenvalues --- 0.09238 0.10980 0.12938 0.12993 0.13901 Eigenvalues --- 0.15854 0.15896 0.15937 0.15987 0.15998 Eigenvalues --- 0.16005 0.16013 0.16103 0.20883 0.21304 Eigenvalues --- 0.22001 0.22033 0.22288 0.22544 0.23266 Eigenvalues --- 0.24405 0.25214 0.27796 0.28554 0.28848 Eigenvalues --- 0.29270 0.31446 0.34546 0.34680 0.34734 Eigenvalues --- 0.34778 0.34808 0.34808 0.34812 0.34813 Eigenvalues --- 0.34813 0.34817 0.34836 0.34891 0.34912 Eigenvalues --- 0.35048 0.37317 0.38335 0.39289 0.41074 Eigenvalues --- 0.41788 0.42018 0.44801 0.56187 0.96177 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 RFO step: Lambda=-2.32629271D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.63440 -0.71648 0.32549 -0.24342 Iteration 1 RMS(Cart)= 0.08165420 RMS(Int)= 0.00188595 Iteration 2 RMS(Cart)= 0.00322042 RMS(Int)= 0.00001268 Iteration 3 RMS(Cart)= 0.00000404 RMS(Int)= 0.00001246 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91358 -0.00183 0.00493 -0.00836 -0.00344 2.91014 R2 2.86574 -0.00154 -0.00053 -0.00296 -0.00349 2.86225 R3 2.06684 0.00048 -0.00037 0.00196 0.00158 2.06842 R4 2.07182 -0.00049 -0.00071 -0.00126 -0.00196 2.06985 R5 2.87556 0.00013 0.00022 0.00054 0.00076 2.87632 R6 2.07038 0.00132 -0.00090 0.00401 0.00311 2.07348 R7 2.07625 -0.00014 -0.00061 -0.00004 -0.00064 2.07560 R8 2.58259 -0.00461 0.00125 -0.00880 -0.00755 2.57504 R9 2.28775 -0.00502 0.00162 -0.00442 -0.00281 2.28495 R10 2.71050 0.00238 -0.00100 0.00595 0.00495 2.71545 R11 2.87109 -0.00024 0.00003 -0.00066 -0.00064 2.87046 R12 2.07430 -0.00023 -0.00002 -0.00051 -0.00053 2.07377 R13 2.07357 0.00001 0.00012 -0.00026 -0.00014 2.07343 R14 2.07020 0.00006 0.00009 -0.00005 0.00004 2.07024 R15 2.06809 -0.00016 0.00010 -0.00034 -0.00024 2.06785 R16 2.06822 -0.00020 0.00009 -0.00046 -0.00036 2.06786 R17 2.64490 0.00159 -0.00030 0.00279 0.00249 2.64739 R18 2.65023 -0.00067 -0.00028 -0.00066 -0.00094 2.64929 R19 2.63727 0.00009 -0.00045 0.00055 0.00010 2.63737 R20 2.05707 -0.00008 0.00026 -0.00066 -0.00040 2.05667 R21 2.63595 0.00090 0.00007 0.00126 0.00133 2.63728 R22 2.05412 0.00005 -0.00003 0.00006 0.00003 2.05416 R23 2.63741 0.00057 -0.00022 0.00094 0.00072 2.63814 R24 2.05350 0.00005 0.00002 0.00009 0.00010 2.05361 R25 2.63576 0.00060 0.00007 0.00065 0.00072 2.63648 R26 2.05404 0.00005 -0.00002 0.00012 0.00010 2.05414 R27 2.05510 0.00046 -0.00022 0.00133 0.00112 2.05622 A1 1.96333 -0.00107 -0.00513 -0.00262 -0.00780 1.95553 A2 1.90268 -0.00012 0.00176 -0.00574 -0.00400 1.89868 A3 1.89211 0.00044 -0.00263 0.00637 0.00372 1.89583 A4 1.93297 0.00015 0.00327 -0.00464 -0.00141 1.93156 A5 1.92172 0.00058 0.00017 0.00540 0.00552 1.92723 A6 1.84695 0.00011 0.00305 0.00165 0.00470 1.85165 A7 1.95306 0.00056 -0.00194 0.00475 0.00282 1.95588 A8 1.92317 -0.00031 -0.00514 0.00350 -0.00163 1.92154 A9 1.91733 0.00055 -0.00215 0.00487 0.00272 1.92005 A10 1.91043 0.00023 0.00360 -0.00161 0.00199 1.91242 A11 1.90871 -0.00080 0.00359 -0.00488 -0.00132 1.90739 A12 1.84817 -0.00029 0.00241 -0.00737 -0.00501 1.84316 A13 2.05672 0.00061 0.00240 0.00091 0.00329 2.06001 A14 2.15462 0.00089 -0.00348 0.00255 -0.00096 2.15366 A15 2.07171 -0.00148 0.00107 -0.00326 -0.00222 2.06949 A16 2.13618 -0.00138 0.00069 -0.00215 -0.00147 2.13471 A17 1.86707 0.00073 -0.00103 0.00290 0.00187 1.86894 A18 1.91804 0.00020 -0.00072 0.00246 0.00174 1.91978 A19 1.92231 -0.00015 -0.00003 -0.00053 -0.00056 1.92175 A20 1.93482 -0.00055 0.00028 -0.00176 -0.00149 1.93333 A21 1.93485 -0.00033 0.00090 -0.00230 -0.00139 1.93345 A22 1.88707 0.00010 0.00058 -0.00071 -0.00014 1.88693 A23 1.91917 0.00035 -0.00000 0.00115 0.00114 1.92032 A24 1.93238 -0.00039 0.00044 -0.00190 -0.00146 1.93092 A25 1.93103 -0.00026 0.00006 -0.00082 -0.00075 1.93027 A26 1.89538 0.00003 -0.00017 0.00032 0.00014 1.89553 A27 1.89484 0.00003 -0.00016 0.00070 0.00055 1.89539 A28 1.89011 0.00025 -0.00019 0.00061 0.00042 1.89053 A29 2.10841 0.00003 -0.00574 0.00504 -0.00070 2.10771 A30 2.11081 -0.00028 0.00469 -0.00472 -0.00003 2.11079 A31 2.06377 0.00025 0.00095 -0.00032 0.00063 2.06440 A32 2.11142 -0.00001 -0.00022 0.00027 0.00005 2.11147 A33 2.08608 -0.00023 -0.00182 -0.00090 -0.00272 2.08336 A34 2.08566 0.00024 0.00205 0.00062 0.00267 2.08833 A35 2.09729 -0.00031 -0.00044 -0.00043 -0.00087 2.09642 A36 2.08950 0.00021 0.00063 0.00033 0.00096 2.09046 A37 2.09639 0.00009 -0.00019 0.00010 -0.00009 2.09630 A38 2.08603 0.00004 0.00053 -0.00016 0.00037 2.08640 A39 2.09889 -0.00006 -0.00028 0.00003 -0.00025 2.09864 A40 2.09826 0.00002 -0.00026 0.00013 -0.00013 2.09813 A41 2.09563 0.00019 -0.00001 0.00049 0.00047 2.09611 A42 2.09484 0.00012 -0.00044 0.00106 0.00062 2.09546 A43 2.09269 -0.00031 0.00045 -0.00154 -0.00109 2.09160 A44 2.11222 -0.00016 -0.00081 0.00016 -0.00066 2.11156 A45 2.08110 0.00017 0.00041 0.00085 0.00126 2.08236 A46 2.08979 -0.00001 0.00039 -0.00095 -0.00057 2.08922 D1 -3.12478 -0.00059 0.00545 -0.02031 -0.01486 -3.13964 D2 -0.99491 -0.00013 0.00512 -0.01665 -0.01154 -1.00645 D3 1.03481 -0.00034 0.00372 -0.02070 -0.01699 1.01783 D4 1.00730 0.00004 0.00348 -0.00844 -0.00497 1.00232 D5 3.13717 0.00050 0.00314 -0.00478 -0.00165 3.13552 D6 -1.11629 0.00029 0.00174 -0.00883 -0.00710 -1.12339 D7 -0.99547 -0.00026 0.00034 -0.01077 -0.01040 -1.00587 D8 1.13441 0.00020 0.00001 -0.00710 -0.00708 1.12733 D9 -3.11906 -0.00001 -0.00139 -0.01115 -0.01253 -3.13158 D10 1.46602 0.00041 0.10092 0.00775 0.10867 1.57469 D11 -1.65411 0.00045 0.10597 0.00751 0.11348 -1.54063 D12 -2.68308 -0.00040 0.10196 -0.00492 0.09704 -2.58604 D13 0.47998 -0.00037 0.10702 -0.00516 0.10185 0.58183 D14 -0.64643 0.00017 0.10774 -0.00240 0.10534 -0.54108 D15 2.51663 0.00021 0.11279 -0.00264 0.11015 2.62678 D16 3.10699 -0.00021 -0.00358 -0.00526 -0.00885 3.09815 D17 -0.05230 0.00020 -0.00563 0.00758 0.00195 -0.05035 D18 0.96984 -0.00035 0.00169 -0.01178 -0.01008 0.95977 D19 -2.18945 0.00006 -0.00037 0.00106 0.00072 -2.18873 D20 -1.04765 0.00031 -0.00511 0.00069 -0.00444 -1.05209 D21 2.07624 0.00072 -0.00717 0.01353 0.00635 2.08259 D22 -0.04474 0.00042 0.00141 0.02669 0.02809 -0.01665 D23 3.11369 0.00001 0.00339 0.01442 0.01782 3.13151 D24 -3.13737 -0.00011 -0.01925 -0.00803 -0.02728 3.11853 D25 -1.03561 -0.00022 -0.01995 -0.00703 -0.02697 -1.06259 D26 1.04160 -0.00007 -0.01970 -0.00671 -0.02641 1.01519 D27 3.13763 0.00013 -0.00112 0.00284 0.00172 3.13935 D28 -1.05103 0.00014 -0.00106 0.00277 0.00171 -1.04932 D29 1.04463 0.00003 -0.00096 0.00175 0.00079 1.04542 D30 1.04661 -0.00024 0.00023 -0.00091 -0.00068 1.04593 D31 3.14114 -0.00023 0.00029 -0.00098 -0.00069 3.14045 D32 -1.04638 -0.00035 0.00039 -0.00200 -0.00161 -1.04800 D33 -1.04935 0.00021 -0.00127 0.00267 0.00140 -1.04796 D34 1.04518 0.00022 -0.00121 0.00260 0.00138 1.04656 D35 3.14084 0.00011 -0.00112 0.00158 0.00046 3.14130 D36 -3.11779 0.00004 0.00678 0.00052 0.00726 -3.11053 D37 0.03078 0.00011 0.00565 0.00240 0.00802 0.03880 D38 0.00290 0.00000 0.00187 0.00070 0.00257 0.00547 D39 -3.13171 0.00008 0.00075 0.00258 0.00333 -3.12838 D40 3.11972 -0.00008 -0.00701 -0.00178 -0.00883 3.11089 D41 -0.03528 0.00005 -0.00900 0.00297 -0.00607 -0.04135 D42 -0.00094 -0.00005 -0.00205 -0.00208 -0.00412 -0.00506 D43 3.12724 0.00009 -0.00404 0.00267 -0.00136 3.12588 D44 -0.00286 0.00006 -0.00046 0.00188 0.00141 -0.00145 D45 -3.13941 0.00010 -0.00007 0.00243 0.00236 -3.13706 D46 3.13175 -0.00002 0.00064 0.00000 0.00063 3.13238 D47 -0.00480 0.00003 0.00103 0.00055 0.00157 -0.00323 D48 0.00080 -0.00007 -0.00081 -0.00309 -0.00390 -0.00309 D49 -3.13867 0.00004 0.00060 0.00047 0.00108 -3.13759 D50 3.13733 -0.00012 -0.00120 -0.00364 -0.00484 3.13249 D51 -0.00214 -0.00001 0.00021 -0.00007 0.00014 -0.00201 D52 0.00113 0.00003 0.00064 0.00172 0.00236 0.00350 D53 -3.13347 0.00001 0.00223 0.00016 0.00239 -3.13108 D54 3.14061 -0.00008 -0.00078 -0.00184 -0.00261 3.13800 D55 0.00601 -0.00010 0.00082 -0.00340 -0.00259 0.00342 D56 -0.00106 0.00003 0.00082 0.00088 0.00170 0.00064 D57 -3.12918 -0.00011 0.00282 -0.00390 -0.00109 -3.13027 D58 3.13355 0.00006 -0.00077 0.00245 0.00168 3.13523 D59 0.00543 -0.00008 0.00123 -0.00233 -0.00111 0.00432 Item Value Threshold Converged? Maximum Force 0.005018 0.000450 NO RMS Force 0.000772 0.000300 NO Maximum Displacement 0.333886 0.001800 NO RMS Displacement 0.082061 0.001200 NO Predicted change in Energy=-1.207780D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026913 -0.240414 -0.483080 2 6 0 0.238180 -0.921454 0.872448 3 6 0 1.725584 -1.101770 1.140515 4 8 0 2.100074 -1.646579 2.332056 5 6 0 1.145261 -2.030685 3.334869 6 6 0 1.928981 -2.621868 4.494001 7 1 0 1.244019 -2.930515 5.291336 8 1 0 2.500621 -3.495798 4.167085 9 1 0 2.628866 -1.885578 4.900764 10 1 0 0.570137 -1.154639 3.660523 11 1 0 0.442626 -2.766716 2.924464 12 8 0 2.586572 -0.793416 0.349541 13 1 0 -0.213117 -0.335864 1.683220 14 1 0 -0.257521 -1.901082 0.904205 15 6 0 -1.507070 -0.058751 -0.748159 16 6 0 -2.169740 1.107234 -0.343219 17 6 0 -3.540736 1.263747 -0.552221 18 6 0 -4.274202 0.252376 -1.174170 19 6 0 -3.626242 -0.912891 -1.587972 20 6 0 -2.255591 -1.064191 -1.376059 21 1 0 -1.755093 -1.970559 -1.710676 22 1 0 -4.187488 -1.701861 -2.082039 23 1 0 -5.341130 0.373620 -1.341290 24 1 0 -4.034329 2.178443 -0.233956 25 1 0 -1.603483 1.904345 0.134758 26 1 0 0.436847 -0.837792 -1.274366 27 1 0 0.484998 0.727858 -0.494094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539982 0.000000 3 C 2.539535 1.522085 0.000000 4 O 3.798205 2.474451 1.362655 0.000000 5 C 4.376734 2.848984 2.452519 1.436956 0.000000 6 C 5.853903 4.343485 3.687538 2.377913 1.518980 7 H 6.495828 4.957278 4.561307 3.337463 2.155738 8 H 6.213693 4.754000 3.936010 2.635789 2.162438 9 H 6.224588 4.782493 3.945851 2.633439 2.161982 10 H 4.285058 2.817434 2.772777 2.085075 1.097394 11 H 4.267789 2.767230 2.756900 2.086334 1.097210 12 O 2.798102 2.409309 1.209142 2.212449 3.538418 13 H 2.176382 1.097240 2.153997 2.736753 2.728654 14 H 2.176134 1.098362 2.151150 2.767993 2.809400 15 C 1.514640 2.533086 3.886519 5.002040 5.253047 16 C 2.535237 3.375130 4.717491 5.742116 5.862091 17 C 3.822856 4.591840 6.016240 6.971928 6.922523 18 C 4.331271 5.091966 6.571827 7.518713 7.410424 19 C 3.824681 4.581212 6.010188 6.978224 6.946299 20 C 2.538312 3.360812 4.710023 5.749880 5.890056 21 H 2.736238 3.427286 4.582488 5.595619 5.820068 22 H 4.690723 5.378156 6.760871 7.682495 7.608497 23 H 5.417976 6.140567 7.633779 8.540854 8.349875 24 H 4.687464 5.393314 6.769459 7.671122 7.568450 25 H 2.732634 3.452687 4.596843 5.581533 5.768949 26 H 1.094563 2.157610 2.749942 4.052992 4.813512 27 H 1.095319 2.156057 2.749279 4.029086 4.765130 6 7 8 9 10 6 C 0.000000 7 H 1.095526 0.000000 8 H 1.094257 1.778351 0.000000 9 H 1.094266 1.778269 1.774131 0.000000 10 H 2.166542 2.503478 3.076426 2.512138 0.000000 11 H 2.166490 2.504224 2.512172 3.076005 1.776748 12 O 4.577358 5.548961 4.678023 4.680623 3.893468 13 H 4.208906 4.676960 4.849653 4.564106 2.278948 14 H 4.264618 4.749871 4.560357 4.929905 2.973127 15 C 6.771725 7.231253 7.213494 7.235578 4.995221 16 C 7.355571 7.726926 7.958833 7.712516 5.352845 17 C 8.395246 8.639031 9.023475 8.815740 6.363574 18 C 8.880818 9.076581 9.406170 9.440764 6.987243 19 C 8.412580 8.666898 8.793779 9.065109 6.724191 20 C 7.375270 7.757873 7.698098 7.995693 5.775819 21 H 7.245317 7.677523 7.415223 7.933313 5.909500 22 H 9.027841 9.239995 9.327409 9.759916 7.477397 23 H 9.791736 9.913285 10.334778 10.372466 7.892831 24 H 8.997646 9.191913 9.709364 9.342365 6.890393 25 H 7.208877 7.620658 7.890809 7.415599 5.149080 26 H 6.219602 6.938260 6.397933 6.635890 4.946846 27 H 6.179550 6.887016 6.605194 6.366373 4.562004 11 12 13 14 15 11 H 0.000000 12 O 3.888527 0.000000 13 H 2.807085 3.134695 0.000000 14 H 2.306724 3.102168 1.748927 0.000000 15 C 4.962112 4.301463 2.768160 2.772339 0.000000 16 C 5.701728 5.168646 3.165022 3.776588 1.400939 17 C 6.648244 6.526025 4.316132 4.787151 2.433761 18 C 6.939898 7.105322 5.000312 5.009067 2.816967 19 C 6.352514 6.509016 4.762676 4.305316 2.434282 20 C 5.354762 5.147578 3.749847 3.145199 1.401945 21 H 5.191181 4.947748 4.070436 3.014158 2.154753 22 H 6.901952 7.254360 5.642583 4.939836 3.415214 23 H 7.842844 8.189588 5.995627 6.004964 3.903686 24 H 7.380606 7.280711 4.959735 5.674700 3.414159 25 H 5.812730 4.988047 3.057677 4.109128 2.154666 26 H 4.620710 2.694506 3.069479 2.521687 2.159308 27 H 4.888801 2.728114 2.521818 3.068859 2.156766 16 17 18 19 20 16 C 0.000000 17 C 1.395638 0.000000 18 C 2.418681 1.395587 0.000000 19 C 2.784190 2.412021 1.396042 0.000000 20 C 2.406079 2.783810 2.418449 1.395164 0.000000 21 H 3.393329 3.871857 3.402233 2.152886 1.088104 22 H 3.871152 3.399039 2.156569 1.087002 2.153429 23 H 3.404710 2.157864 1.086722 2.157963 3.404271 24 H 2.153165 1.087012 2.156681 3.399447 3.870786 25 H 1.088345 2.152964 3.402210 3.872489 3.394115 26 H 3.382966 4.556218 4.836578 4.075865 2.703853 27 H 2.685950 4.061661 4.831001 4.559706 3.391184 21 22 23 24 25 21 H 0.000000 22 H 2.475208 0.000000 23 H 4.300149 2.487413 0.000000 24 H 4.958814 4.300655 2.488233 0.000000 25 H 4.294589 4.959435 4.300214 2.473882 0.000000 26 H 2.505619 4.773198 5.903983 5.492863 3.697012 27 H 3.712079 5.500657 5.898050 4.753545 2.478171 26 27 26 H 0.000000 27 H 1.749972 0.000000 Stoichiometry C11H14O2 Framework group C1[X(C11H14O2)] Deg. of freedom 75 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 0.452526 1.209241 -0.050129 2 6 0 -0.741367 0.239100 0.020514 3 6 0 -2.075504 0.971147 -0.009955 4 8 0 -3.215639 0.224888 -0.005686 5 6 0 -3.193155 -1.211844 0.006068 6 6 0 -4.637628 -1.680429 0.041073 7 1 0 -4.676800 -2.775226 0.048931 8 1 0 -5.142688 -1.306568 0.936920 9 1 0 -5.181253 -1.318061 -0.836755 10 1 0 -2.684090 -1.586521 -0.891007 11 1 0 -2.645256 -1.573349 0.885267 12 8 0 -2.173128 2.176163 -0.030646 13 1 0 -0.695529 -0.476249 -0.810216 14 1 0 -0.680390 -0.365959 0.935164 15 6 0 1.779855 0.480155 -0.022513 16 6 0 2.396299 0.068765 -1.211372 17 6 0 3.600951 -0.635608 -1.189507 18 6 0 4.212243 -0.939803 0.027643 19 6 0 3.612286 -0.531523 1.220241 20 6 0 2.407771 0.171936 1.192466 21 1 0 1.951173 0.496282 2.125359 22 1 0 4.086062 -0.755385 2.172604 23 1 0 5.152154 -1.484927 0.046942 24 1 0 4.064351 -0.941632 -2.123961 25 1 0 1.930546 0.309478 -2.165116 26 1 0 0.382386 1.915758 0.782928 27 1 0 0.363815 1.807135 -0.963572 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6791666 0.3086005 0.2888408 Standard basis: 6-31G(d) (6D, 7F) There are 223 symmetry adapted cartesian basis functions of A symmetry. There are 223 symmetry adapted basis functions of A symmetry. 223 basis functions, 420 primitive gaussians, 223 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 735.8821598909 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 223 RedAO= T EigKep= 4.66D-04 NBF= 223 NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 223 Initial guess from the checkpoint file: "/scratch/webmo-5066/608903/Gau-4793.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.998288 -0.058382 0.003544 -0.000868 Ang= -6.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -578.060083893 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0096 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 -0.000213865 0.000107056 0.000646269 2 6 0.000021929 0.000712210 -0.001447297 3 6 0.000885262 -0.000632425 -0.000023327 4 8 0.000756690 0.000941848 -0.001933876 5 6 -0.000452957 -0.000215235 0.000145981 6 6 -0.000161327 -0.000008142 0.000199252 7 1 0.000035823 -0.000011691 0.000010405 8 1 -0.000068944 0.000047915 -0.000062291 9 1 -0.000051696 -0.000007390 -0.000056405 10 1 0.000008309 -0.000118136 0.000052382 11 1 -0.000020062 0.000061468 0.000101891 12 8 -0.000904793 -0.000394089 0.001450065 13 1 -0.000264757 0.000057379 0.000365386 14 1 0.000108927 -0.000159042 0.000440569 15 6 0.000479742 -0.000278722 -0.000034459 16 6 -0.000301466 0.000242814 0.000203079 17 6 0.000063968 0.000230977 0.000139772 18 6 -0.000200854 -0.000060300 -0.000092167 19 6 -0.000118539 0.000007721 -0.000049607 20 6 0.000443010 0.000148102 0.000042868 21 1 -0.000002954 -0.000193059 0.000024889 22 1 0.000058196 -0.000067681 0.000005100 23 1 -0.000004048 0.000026051 -0.000007920 24 1 -0.000026098 0.000019341 -0.000027869 25 1 0.000002381 -0.000055219 -0.000001504 26 1 0.000001128 -0.000271259 -0.000029995 27 1 -0.000073006 -0.000130492 -0.000061190 ------------------------------------------------------------------- Cartesian Forces: Max 0.001933876 RMS 0.000421379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001693325 RMS 0.000275281 Search for a local minimum. Step number 21 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 DE= -1.37D-04 DEPred=-1.21D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.70D-01 DXNew= 3.4659D+00 8.1067D-01 Trust test= 1.13D+00 RLast= 2.70D-01 DXMaxT set to 2.06D+00 ITU= 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 -1 1 1 ITU= 0 Eigenvalues --- 0.00114 0.00168 0.00237 0.00249 0.00516 Eigenvalues --- 0.01426 0.01657 0.01756 0.01764 0.01765 Eigenvalues --- 0.01765 0.01766 0.01783 0.01838 0.01913 Eigenvalues --- 0.03913 0.04077 0.04998 0.05287 0.05389 Eigenvalues --- 0.05427 0.05520 0.05572 0.05888 0.08822 Eigenvalues --- 0.09156 0.10986 0.12886 0.12985 0.13918 Eigenvalues --- 0.15839 0.15880 0.15937 0.15978 0.15998 Eigenvalues --- 0.16005 0.16016 0.16099 0.20894 0.21335 Eigenvalues --- 0.22001 0.22040 0.22266 0.22516 0.23354 Eigenvalues --- 0.24554 0.25126 0.27679 0.28529 0.28785 Eigenvalues --- 0.29262 0.31478 0.34041 0.34627 0.34734 Eigenvalues --- 0.34781 0.34807 0.34809 0.34812 0.34813 Eigenvalues --- 0.34813 0.34817 0.34837 0.34891 0.34912 Eigenvalues --- 0.35010 0.36000 0.38307 0.38944 0.40770 Eigenvalues --- 0.41788 0.41952 0.44112 0.55951 0.91064 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 RFO step: Lambda=-4.52202815D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.14252 -0.12509 -0.19994 -0.02682 0.20933 Iteration 1 RMS(Cart)= 0.01982563 RMS(Int)= 0.00022639 Iteration 2 RMS(Cart)= 0.00038693 RMS(Int)= 0.00001186 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91014 -0.00081 -0.00387 0.00011 -0.00375 2.90639 R2 2.86225 -0.00042 -0.00087 -0.00001 -0.00088 2.86137 R3 2.06842 0.00017 0.00094 -0.00015 0.00080 2.06922 R4 2.06985 -0.00015 -0.00018 -0.00019 -0.00037 2.06949 R5 2.87632 0.00005 0.00049 0.00030 0.00079 2.87711 R6 2.07348 0.00041 0.00134 0.00035 0.00169 2.07517 R7 2.07560 0.00011 -0.00016 -0.00008 -0.00024 2.07536 R8 2.57504 -0.00161 -0.00341 -0.00026 -0.00367 2.57137 R9 2.28495 -0.00169 -0.00188 0.00023 -0.00165 2.28329 R10 2.71545 0.00081 0.00217 0.00057 0.00274 2.71819 R11 2.87046 -0.00007 -0.00022 0.00000 -0.00022 2.87024 R12 2.07377 -0.00008 -0.00019 -0.00017 -0.00037 2.07341 R13 2.07343 -0.00007 -0.00014 -0.00012 -0.00026 2.07316 R14 2.07024 -0.00001 -0.00006 -0.00003 -0.00009 2.07016 R15 2.06785 -0.00006 -0.00014 -0.00001 -0.00015 2.06770 R16 2.06786 -0.00006 -0.00017 0.00000 -0.00017 2.06770 R17 2.64739 0.00044 0.00103 0.00008 0.00111 2.64850 R18 2.64929 -0.00020 -0.00028 -0.00011 -0.00039 2.64890 R19 2.63737 0.00007 0.00024 -0.00016 0.00008 2.63745 R20 2.05667 -0.00004 -0.00030 0.00011 -0.00019 2.05648 R21 2.63728 0.00024 0.00040 0.00023 0.00063 2.63791 R22 2.05416 0.00002 0.00002 0.00002 0.00004 2.05420 R23 2.63814 0.00018 0.00030 -0.00011 0.00019 2.63833 R24 2.05361 0.00001 0.00001 -0.00000 0.00001 2.05362 R25 2.63648 0.00018 0.00022 0.00029 0.00050 2.63698 R26 2.05414 0.00002 0.00004 0.00002 0.00005 2.05419 R27 2.05622 0.00015 0.00052 -0.00014 0.00038 2.05660 A1 1.95553 -0.00000 0.00091 0.00128 0.00219 1.95772 A2 1.89868 -0.00013 -0.00220 0.00031 -0.00193 1.89675 A3 1.89583 0.00008 0.00221 -0.00090 0.00135 1.89718 A4 1.93156 -0.00002 -0.00291 0.00000 -0.00294 1.92862 A5 1.92723 0.00002 0.00177 -0.00057 0.00126 1.92849 A6 1.85165 0.00005 0.00016 -0.00021 -0.00004 1.85161 A7 1.95588 0.00023 0.00108 0.00014 0.00121 1.95709 A8 1.92154 0.00002 0.00183 0.00049 0.00233 1.92387 A9 1.92005 0.00022 0.00206 0.00036 0.00242 1.92247 A10 1.91242 -0.00002 -0.00332 -0.00010 -0.00343 1.90900 A11 1.90739 -0.00036 0.00003 -0.00010 -0.00007 1.90732 A12 1.84316 -0.00013 -0.00192 -0.00085 -0.00274 1.84042 A13 2.06001 -0.00005 0.00140 -0.00035 0.00103 2.06104 A14 2.15366 0.00051 0.00044 0.00011 0.00055 2.15421 A15 2.06949 -0.00045 -0.00180 0.00024 -0.00156 2.06793 A16 2.13471 -0.00091 0.00014 -0.00204 -0.00189 2.13282 A17 1.86894 0.00027 0.00101 0.00018 0.00120 1.87014 A18 1.91978 -0.00003 0.00096 -0.00067 0.00029 1.92007 A19 1.92175 -0.00003 -0.00020 0.00021 0.00001 1.92176 A20 1.93333 -0.00013 -0.00065 -0.00000 -0.00065 1.93268 A21 1.93345 -0.00009 -0.00102 0.00048 -0.00054 1.93291 A22 1.88693 0.00001 -0.00009 -0.00021 -0.00030 1.88663 A23 1.92032 0.00009 0.00027 0.00011 0.00038 1.92070 A24 1.93092 -0.00013 -0.00071 -0.00015 -0.00086 1.93005 A25 1.93027 -0.00006 -0.00022 0.00006 -0.00016 1.93011 A26 1.89553 0.00002 0.00017 -0.00003 0.00015 1.89567 A27 1.89539 0.00001 0.00027 -0.00003 0.00024 1.89563 A28 1.89053 0.00008 0.00025 0.00003 0.00028 1.89081 A29 2.10771 0.00036 0.00331 -0.00041 0.00291 2.11062 A30 2.11079 -0.00039 -0.00297 0.00049 -0.00246 2.10832 A31 2.06440 0.00003 -0.00035 -0.00002 -0.00036 2.06403 A32 2.11147 0.00002 0.00013 0.00009 0.00022 2.11169 A33 2.08336 -0.00004 0.00025 -0.00006 0.00019 2.08355 A34 2.08833 0.00002 -0.00039 -0.00003 -0.00042 2.08791 A35 2.09642 -0.00008 -0.00002 0.00002 0.00000 2.09642 A36 2.09046 0.00007 -0.00008 0.00015 0.00007 2.09053 A37 2.09630 0.00001 0.00010 -0.00017 -0.00007 2.09623 A38 2.08640 -0.00002 -0.00021 -0.00011 -0.00031 2.08608 A39 2.09864 -0.00001 0.00008 -0.00007 0.00001 2.09865 A40 2.09813 0.00003 0.00012 0.00019 0.00031 2.09844 A41 2.09611 0.00007 0.00016 0.00009 0.00025 2.09636 A42 2.09546 0.00005 0.00052 0.00005 0.00057 2.09602 A43 2.09160 -0.00012 -0.00067 -0.00014 -0.00081 2.09079 A44 2.11156 -0.00002 0.00028 -0.00006 0.00022 2.11178 A45 2.08236 0.00008 0.00014 0.00036 0.00050 2.08286 A46 2.08922 -0.00005 -0.00041 -0.00030 -0.00071 2.08852 D1 -3.13964 -0.00018 -0.00305 -0.00094 -0.00398 3.13957 D2 -1.00645 -0.00003 -0.00527 -0.00062 -0.00587 -1.01232 D3 1.01783 -0.00003 -0.00528 -0.00115 -0.00642 1.01141 D4 1.00232 -0.00006 0.00165 -0.00201 -0.00036 1.00196 D5 3.13552 0.00009 -0.00057 -0.00169 -0.00225 3.13326 D6 -1.12339 0.00009 -0.00057 -0.00222 -0.00280 -1.12620 D7 -1.00587 -0.00010 0.00145 -0.00145 -0.00001 -1.00588 D8 1.12733 0.00006 -0.00077 -0.00113 -0.00190 1.12542 D9 -3.13158 0.00005 -0.00077 -0.00166 -0.00245 -3.13404 D10 1.57469 0.00008 -0.03718 0.00141 -0.03579 1.53890 D11 -1.54063 0.00008 -0.03817 -0.00165 -0.03983 -1.58046 D12 -2.58604 -0.00010 -0.04153 0.00269 -0.03883 -2.62486 D13 0.58183 -0.00010 -0.04252 -0.00037 -0.04287 0.53896 D14 -0.54108 -0.00004 -0.04198 0.00209 -0.03990 -0.58098 D15 2.62678 -0.00004 -0.04297 -0.00097 -0.04394 2.58284 D16 3.09815 0.00005 0.03398 0.00018 0.03416 3.13231 D17 -0.05035 0.00013 0.03871 0.00044 0.03915 -0.01120 D18 0.95977 -0.00012 0.03326 -0.00047 0.03279 0.99256 D19 -2.18873 -0.00005 0.03799 -0.00021 0.03778 -2.15095 D20 -1.05209 0.00024 0.03734 0.00066 0.03800 -1.01409 D21 2.08259 0.00031 0.04207 0.00092 0.04299 2.12559 D22 -0.01665 0.00012 0.00791 0.00099 0.00890 -0.00775 D23 3.13151 0.00005 0.00341 0.00074 0.00416 3.13567 D24 3.11853 -0.00001 0.00357 0.00374 0.00731 3.12584 D25 -1.06259 -0.00002 0.00394 0.00347 0.00741 -1.05517 D26 1.01519 -0.00004 0.00430 0.00293 0.00723 1.02241 D27 3.13935 -0.00000 0.00126 -0.00108 0.00018 3.13953 D28 -1.04932 -0.00000 0.00119 -0.00114 0.00005 -1.04926 D29 1.04542 -0.00003 0.00089 -0.00115 -0.00026 1.04515 D30 1.04593 -0.00005 -0.00015 -0.00039 -0.00054 1.04539 D31 3.14045 -0.00005 -0.00022 -0.00044 -0.00066 3.13979 D32 -1.04800 -0.00008 -0.00052 -0.00046 -0.00098 -1.04898 D33 -1.04796 0.00008 0.00106 -0.00044 0.00062 -1.04734 D34 1.04656 0.00008 0.00099 -0.00049 0.00050 1.04706 D35 3.14130 0.00005 0.00069 -0.00051 0.00018 3.14148 D36 -3.11053 -0.00005 -0.00185 -0.00478 -0.00658 -3.11711 D37 0.03880 -0.00002 -0.00088 -0.00418 -0.00503 0.03377 D38 0.00547 -0.00005 -0.00088 -0.00179 -0.00267 0.00280 D39 -3.12838 -0.00002 0.00009 -0.00120 -0.00113 -3.12950 D40 3.11089 0.00005 0.00153 0.00462 0.00619 3.11708 D41 -0.04135 0.00007 0.00339 0.00451 0.00794 -0.03340 D42 -0.00506 0.00004 0.00057 0.00164 0.00221 -0.00286 D43 3.12588 0.00007 0.00244 0.00153 0.00396 3.12984 D44 -0.00145 0.00003 0.00074 0.00027 0.00102 -0.00043 D45 -3.13706 0.00004 0.00087 0.00057 0.00143 -3.13563 D46 3.13238 -0.00001 -0.00021 -0.00033 -0.00053 3.13185 D47 -0.00323 0.00001 -0.00009 -0.00003 -0.00012 -0.00334 D48 -0.00309 0.00002 -0.00027 0.00144 0.00116 -0.00193 D49 -3.13759 0.00000 -0.00004 -0.00009 -0.00013 -3.13772 D50 3.13249 0.00001 -0.00039 0.00114 0.00075 3.13324 D51 -0.00201 -0.00001 -0.00016 -0.00039 -0.00054 -0.00255 D52 0.00350 -0.00003 -0.00004 -0.00158 -0.00162 0.00187 D53 -3.13108 -0.00004 -0.00089 -0.00149 -0.00236 -3.13345 D54 3.13800 -0.00002 -0.00027 -0.00006 -0.00033 3.13766 D55 0.00342 -0.00002 -0.00112 0.00004 -0.00108 0.00235 D56 0.00064 0.00000 -0.00012 0.00003 -0.00008 0.00055 D57 -3.13027 -0.00003 -0.00200 0.00013 -0.00185 -3.13212 D58 3.13523 0.00001 0.00073 -0.00007 0.00066 3.13589 D59 0.00432 -0.00002 -0.00115 0.00004 -0.00110 0.00322 Item Value Threshold Converged? Maximum Force 0.001693 0.000450 NO RMS Force 0.000275 0.000300 YES Maximum Displacement 0.094594 0.001800 NO RMS Displacement 0.019810 0.001200 NO Predicted change in Energy=-1.818495D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030474 -0.254474 -0.484796 2 6 0 0.239430 -0.899268 0.885176 3 6 0 1.727177 -1.090588 1.145985 4 8 0 2.104043 -1.642924 2.331072 5 6 0 1.148563 -2.035789 3.331935 6 6 0 1.931869 -2.625476 4.491960 7 1 0 1.246480 -2.940198 5.286485 8 1 0 2.509044 -3.495191 4.163802 9 1 0 2.626455 -1.886360 4.902428 10 1 0 0.567348 -1.164443 3.658730 11 1 0 0.451267 -2.774836 2.918230 12 8 0 2.586825 -0.779646 0.355903 13 1 0 -0.194886 -0.285807 1.685757 14 1 0 -0.268448 -1.870664 0.952741 15 6 0 -1.510001 -0.066392 -0.746219 16 6 0 -2.172236 1.097695 -0.333157 17 6 0 -3.541767 1.259908 -0.547610 18 6 0 -4.275080 0.255893 -1.182277 19 6 0 -3.628121 -0.908025 -1.601750 20 6 0 -2.258605 -1.064755 -1.384760 21 1 0 -1.760005 -1.971191 -1.722671 22 1 0 -4.188709 -1.692525 -2.103682 23 1 0 -5.340848 0.381550 -1.353537 24 1 0 -4.034415 2.173302 -0.224107 25 1 0 -1.606521 1.889347 0.154210 26 1 0 0.419697 -0.880877 -1.261942 27 1 0 0.492026 0.706931 -0.529421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537995 0.000000 3 C 2.539265 1.522502 0.000000 4 O 3.796454 2.473948 1.360711 0.000000 5 C 4.373860 2.846899 2.450832 1.438406 0.000000 6 C 5.851541 4.342008 3.686913 2.380019 1.518866 7 H 6.492412 4.954903 4.560248 3.339581 2.155877 8 H 6.209739 4.758083 3.937087 2.637010 2.161658 9 H 6.224508 4.776039 3.943706 2.635156 2.161698 10 H 4.284185 2.805433 2.768491 2.086397 1.097201 11 H 4.262028 2.774156 2.757805 2.087498 1.097070 12 O 2.798720 2.409295 1.208267 2.208986 3.535995 13 H 2.176996 1.098133 2.152522 2.746502 2.752671 14 H 2.176055 1.098234 2.151367 2.753248 2.774122 15 C 1.514173 2.532912 3.886996 5.001649 5.251460 16 C 2.537421 3.359811 4.709763 5.735475 5.854856 17 C 3.824458 4.583925 6.012891 6.970539 6.921827 18 C 4.331701 5.097996 6.577302 7.526110 7.419287 19 C 3.823321 4.598133 6.021842 6.990341 6.959153 20 C 2.535953 3.379374 4.721418 5.759720 5.899060 21 H 2.733264 3.456534 4.600553 5.609942 5.832065 22 H 4.688251 5.401013 6.776456 7.698586 7.625630 23 H 5.418423 6.147506 7.640142 8.549926 8.361199 24 H 4.689734 5.379308 6.762105 7.666368 7.564731 25 H 2.736462 3.423189 4.580084 5.566324 5.752836 26 H 1.094984 2.154750 2.748016 4.040728 4.792575 27 H 1.095124 2.155172 2.750211 4.037678 4.781593 6 7 8 9 10 6 C 0.000000 7 H 1.095481 0.000000 8 H 1.094177 1.778342 0.000000 9 H 1.094178 1.778315 1.774174 0.000000 10 H 2.165827 2.502821 3.075332 2.511547 0.000000 11 H 2.165898 2.503665 2.510937 3.075365 1.776283 12 O 4.576355 5.547536 4.677642 4.679453 3.890376 13 H 4.227518 4.699848 4.873612 4.568228 2.290333 14 H 4.235234 4.713836 4.545818 4.897013 2.918849 15 C 6.770074 7.228449 7.212330 7.233932 4.992462 16 C 7.347614 7.718327 7.951832 7.703465 5.343945 17 C 8.393697 8.637411 9.023341 8.811860 6.360472 18 C 8.889626 9.085566 9.416769 9.446907 6.992983 19 C 8.425937 8.679818 8.809076 9.076408 6.733525 20 C 7.384561 7.765849 7.708699 8.004222 5.782105 21 H 7.258075 7.688055 7.429530 7.946078 5.918352 22 H 9.046234 9.258106 9.348308 9.775970 7.490283 23 H 9.803288 9.925563 10.348476 10.380676 7.900614 24 H 8.992558 9.187076 9.705793 9.334313 6.884272 25 H 7.191655 7.602919 7.874513 7.397271 5.131569 26 H 6.199812 6.914207 6.374849 6.624215 4.931046 27 H 6.196156 6.906194 6.614571 6.386387 4.587846 11 12 13 14 15 11 H 0.000000 12 O 3.886761 0.000000 13 H 2.851625 3.122548 0.000000 14 H 2.280058 3.114342 1.747712 0.000000 15 C 4.960890 4.302021 2.773478 2.771880 0.000000 16 C 5.696559 5.162158 3.146428 3.753545 1.401526 17 C 6.650979 6.521944 4.310310 4.771389 2.434458 18 C 6.952541 7.108029 5.016676 5.013347 2.817743 19 C 6.368407 6.517241 4.793950 4.328914 2.434483 20 C 5.365026 5.156489 3.780710 3.173976 1.401738 21 H 5.203223 4.963384 4.111873 3.064747 2.155045 22 H 6.922454 7.265725 5.682369 4.974123 3.415038 23 H 7.858713 8.192592 6.013618 6.010044 3.904468 24 H 7.381036 7.273042 4.943358 5.649880 3.414893 25 H 5.799043 4.974772 3.011586 4.070108 2.155227 26 H 4.589326 2.706309 3.069324 2.521516 2.157103 27 H 4.900068 2.716964 2.522775 3.069060 2.157114 16 17 18 19 20 16 C 0.000000 17 C 1.395678 0.000000 18 C 2.419006 1.395921 0.000000 19 C 2.784213 2.412177 1.396144 0.000000 20 C 2.406142 2.784130 2.418943 1.395430 0.000000 21 H 3.393928 3.872395 3.402577 2.152859 1.088307 22 H 3.871208 3.399522 2.157030 1.087030 2.153194 23 H 3.405017 2.158176 1.086730 2.158251 3.404849 24 H 2.153261 1.087035 2.156957 3.399639 3.871128 25 H 1.088243 2.152654 3.402290 3.872409 3.394166 26 H 3.390503 4.559213 4.831100 4.062147 2.687415 27 H 2.699909 4.071559 4.832696 4.553414 3.381781 21 22 23 24 25 21 H 0.000000 22 H 2.474152 0.000000 23 H 4.300475 2.488359 0.000000 24 H 4.959381 4.301304 2.488524 0.000000 25 H 4.295346 4.959392 4.300226 2.473545 0.000000 26 H 2.480355 4.754441 5.897965 5.499475 3.712841 27 H 3.697003 5.490443 5.899784 4.767822 2.503869 26 27 26 H 0.000000 27 H 1.750129 0.000000 Stoichiometry C11H14O2 Framework group C1[X(C11H14O2)] Deg. of freedom 75 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 0.451507 1.204398 -0.036222 2 6 0 -0.743298 0.236531 -0.002968 3 6 0 -2.076934 0.970811 -0.019144 4 8 0 -3.217233 0.228504 -0.003883 5 6 0 -3.195477 -1.209583 0.017226 6 6 0 -4.639583 -1.678911 0.052480 7 1 0 -4.678423 -2.773600 0.067506 8 1 0 -5.145805 -1.299192 0.945103 9 1 0 -5.181649 -1.322312 -0.828558 10 1 0 -2.684919 -1.590537 -0.876112 11 1 0 -2.649458 -1.565631 0.899642 12 8 0 -2.173519 2.174979 -0.042817 13 1 0 -0.696895 -0.453444 -0.856008 14 1 0 -0.690262 -0.399381 0.890855 15 6 0 1.778317 0.475058 -0.017325 16 6 0 2.387747 0.057333 -1.208281 17 6 0 3.596322 -0.640489 -1.190781 18 6 0 4.218651 -0.933038 0.024011 19 6 0 3.624549 -0.520674 1.218254 20 6 0 2.416153 0.176785 1.194726 21 1 0 1.963975 0.502491 2.129533 22 1 0 4.104953 -0.736895 2.169093 23 1 0 5.161536 -1.473128 0.039886 24 1 0 4.054476 -0.950237 -2.126621 25 1 0 1.914091 0.289137 -2.160221 26 1 0 0.375598 1.884638 0.818471 27 1 0 0.371072 1.830903 -0.930828 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6835180 0.3082006 0.2886011 Standard basis: 6-31G(d) (6D, 7F) There are 223 symmetry adapted cartesian basis functions of A symmetry. There are 223 symmetry adapted basis functions of A symmetry. 223 basis functions, 420 primitive gaussians, 223 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 735.8804030557 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 223 RedAO= T EigKep= 4.66D-04 NBF= 223 NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 223 Initial guess from the checkpoint file: "/scratch/webmo-5066/608903/Gau-4793.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 0.001562 -0.000379 -0.000044 Ang= 0.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -578.060109024 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0095 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 0.000015934 0.000149068 0.000033697 2 6 0.000044976 0.000087919 -0.000065966 3 6 -0.000076966 -0.000020100 -0.000020074 4 8 0.000018623 -0.000067373 0.000116944 5 6 -0.000114283 -0.000026203 0.000077865 6 6 0.000016746 0.000017935 -0.000047133 7 1 -0.000002239 0.000002640 -0.000011744 8 1 0.000009390 -0.000010590 0.000011679 9 1 -0.000000958 -0.000000540 0.000005137 10 1 -0.000008339 0.000011718 -0.000056114 11 1 0.000040386 0.000011574 -0.000008206 12 8 0.000086647 0.000065543 -0.000137606 13 1 -0.000061004 0.000011018 0.000047301 14 1 -0.000051532 -0.000075943 0.000057779 15 6 -0.000008513 -0.000274962 -0.000250769 16 6 -0.000084762 0.000044400 0.000004268 17 6 0.000142447 0.000020079 0.000101950 18 6 0.000023334 -0.000168772 -0.000017623 19 6 -0.000146699 0.000064554 0.000064855 20 6 0.000082594 0.000043881 0.000085820 21 1 0.000008495 0.000032645 -0.000008146 22 1 0.000004627 0.000004524 -0.000012507 23 1 0.000012649 0.000022798 -0.000026807 24 1 -0.000004285 -0.000002097 -0.000011160 25 1 0.000086213 0.000028620 0.000000139 26 1 -0.000046932 0.000047218 0.000021010 27 1 0.000013451 -0.000019554 0.000045411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274962 RMS 0.000071388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000286917 RMS 0.000062218 Search for a local minimum. Step number 22 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 DE= -2.51D-05 DEPred=-1.82D-05 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 3.4659D+00 4.1297D-01 Trust test= 1.38D+00 RLast= 1.38D-01 DXMaxT set to 2.06D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 -1 1 ITU= 1 0 Eigenvalues --- 0.00110 0.00164 0.00237 0.00245 0.00533 Eigenvalues --- 0.01414 0.01641 0.01754 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01778 0.01862 0.01914 Eigenvalues --- 0.03895 0.04042 0.04982 0.05234 0.05354 Eigenvalues --- 0.05416 0.05525 0.05571 0.05888 0.08667 Eigenvalues --- 0.09113 0.10996 0.12899 0.12977 0.13930 Eigenvalues --- 0.15820 0.15873 0.15939 0.15975 0.15997 Eigenvalues --- 0.16005 0.16019 0.16102 0.20921 0.21314 Eigenvalues --- 0.22001 0.22042 0.22322 0.22475 0.23291 Eigenvalues --- 0.24416 0.25314 0.27320 0.28435 0.28743 Eigenvalues --- 0.29237 0.31211 0.33968 0.34626 0.34736 Eigenvalues --- 0.34787 0.34804 0.34809 0.34811 0.34813 Eigenvalues --- 0.34813 0.34817 0.34840 0.34907 0.34919 Eigenvalues --- 0.34944 0.36684 0.38352 0.38842 0.40566 Eigenvalues --- 0.41794 0.42051 0.44182 0.53275 0.91811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 RFO step: Lambda=-6.21221708D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.73436 0.31801 0.11279 -0.19444 -0.12421 RFO-DIIS coefs: 0.15348 Iteration 1 RMS(Cart)= 0.00967576 RMS(Int)= 0.00002665 Iteration 2 RMS(Cart)= 0.00004235 RMS(Int)= 0.00000754 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90639 -0.00005 -0.00101 0.00095 -0.00006 2.90633 R2 2.86137 -0.00012 -0.00041 0.00007 -0.00034 2.86103 R3 2.06922 -0.00006 0.00033 -0.00035 -0.00002 2.06920 R4 2.06949 -0.00001 -0.00019 0.00006 -0.00013 2.06936 R5 2.87711 -0.00004 0.00015 -0.00017 -0.00002 2.87709 R6 2.07517 0.00006 0.00037 -0.00021 0.00016 2.07533 R7 2.07536 0.00009 0.00003 0.00005 0.00008 2.07544 R8 2.57137 0.00009 -0.00088 0.00098 0.00010 2.57147 R9 2.28329 0.00017 -0.00062 0.00066 0.00005 2.28334 R10 2.71819 0.00002 0.00060 -0.00036 0.00023 2.71843 R11 2.87024 -0.00002 -0.00007 -0.00000 -0.00007 2.87017 R12 2.07341 -0.00000 0.00003 -0.00006 -0.00003 2.07338 R13 2.07316 -0.00003 -0.00007 0.00002 -0.00005 2.07311 R14 2.07016 -0.00001 -0.00003 0.00001 -0.00001 2.07014 R15 2.06770 0.00001 -0.00004 0.00005 0.00001 2.06770 R16 2.06770 0.00000 -0.00005 0.00004 -0.00001 2.06769 R17 2.64850 -0.00002 0.00036 -0.00037 -0.00001 2.64849 R18 2.64890 -0.00011 -0.00014 0.00001 -0.00013 2.64877 R19 2.63745 -0.00012 0.00013 -0.00025 -0.00012 2.63733 R20 2.05648 0.00007 -0.00010 0.00016 0.00006 2.05654 R21 2.63791 0.00008 0.00008 0.00002 0.00010 2.63801 R22 2.05420 -0.00000 0.00000 -0.00001 -0.00001 2.05419 R23 2.63833 -0.00009 0.00016 -0.00024 -0.00008 2.63825 R24 2.05362 -0.00001 0.00001 -0.00001 -0.00001 2.05361 R25 2.63698 0.00007 0.00001 0.00006 0.00006 2.63704 R26 2.05419 0.00000 0.00001 -0.00000 0.00000 2.05419 R27 2.05660 -0.00002 0.00026 -0.00024 0.00002 2.05662 A1 1.95772 -0.00025 -0.00146 0.00038 -0.00108 1.95664 A2 1.89675 0.00009 -0.00078 0.00090 0.00009 1.89684 A3 1.89718 0.00004 0.00101 -0.00089 0.00014 1.89732 A4 1.92862 0.00005 -0.00008 0.00027 0.00016 1.92878 A5 1.92849 0.00010 0.00088 -0.00052 0.00039 1.92888 A6 1.85161 -0.00003 0.00053 -0.00016 0.00037 1.85199 A7 1.95709 0.00006 0.00073 -0.00046 0.00026 1.95735 A8 1.92387 -0.00002 -0.00001 -0.00030 -0.00031 1.92356 A9 1.92247 0.00001 0.00026 -0.00008 0.00018 1.92265 A10 1.90900 -0.00000 -0.00004 0.00012 0.00008 1.90907 A11 1.90732 -0.00003 -0.00042 0.00050 0.00009 1.90740 A12 1.84042 -0.00002 -0.00063 0.00028 -0.00033 1.84009 A13 2.06104 -0.00020 0.00062 -0.00070 -0.00008 2.06096 A14 2.15421 0.00004 0.00017 -0.00025 -0.00008 2.15413 A15 2.06793 0.00015 -0.00078 0.00095 0.00017 2.06810 A16 2.13282 -0.00018 0.00076 -0.00105 -0.00028 2.13253 A17 1.87014 -0.00002 0.00023 -0.00026 -0.00004 1.87010 A18 1.92007 -0.00002 0.00020 -0.00011 0.00009 1.92016 A19 1.92176 -0.00001 0.00011 -0.00038 -0.00027 1.92149 A20 1.93268 0.00005 -0.00018 0.00033 0.00015 1.93283 A21 1.93291 0.00002 -0.00043 0.00044 0.00001 1.93292 A22 1.88663 -0.00001 0.00008 -0.00002 0.00006 1.88669 A23 1.92070 -0.00002 0.00000 -0.00006 -0.00006 1.92064 A24 1.93005 0.00003 -0.00015 0.00022 0.00008 1.93013 A25 1.93011 0.00000 -0.00007 0.00005 -0.00002 1.93009 A26 1.89567 -0.00000 0.00008 -0.00010 -0.00002 1.89566 A27 1.89563 0.00000 0.00007 -0.00007 0.00000 1.89563 A28 1.89081 -0.00001 0.00007 -0.00005 0.00002 1.89083 A29 2.11062 -0.00029 0.00037 -0.00095 -0.00059 2.11003 A30 2.10832 0.00021 -0.00046 0.00082 0.00035 2.10868 A31 2.06403 0.00007 0.00005 0.00014 0.00019 2.06422 A32 2.11169 -0.00002 0.00003 -0.00011 -0.00008 2.11162 A33 2.08355 -0.00005 -0.00034 0.00003 -0.00031 2.08324 A34 2.08791 0.00007 0.00031 0.00008 0.00039 2.08829 A35 2.09642 -0.00001 -0.00017 0.00011 -0.00006 2.09636 A36 2.09053 0.00002 0.00009 0.00000 0.00009 2.09061 A37 2.09623 -0.00000 0.00008 -0.00011 -0.00003 2.09620 A38 2.08608 0.00002 0.00008 0.00002 0.00009 2.08618 A39 2.09865 -0.00002 0.00001 -0.00008 -0.00007 2.09857 A40 2.09844 -0.00000 -0.00009 0.00006 -0.00003 2.09841 A41 2.09636 -0.00003 0.00007 -0.00011 -0.00004 2.09632 A42 2.09602 0.00002 0.00009 -0.00005 0.00004 2.09606 A43 2.09079 0.00001 -0.00016 0.00015 -0.00000 2.09079 A44 2.11178 -0.00004 -0.00005 -0.00006 -0.00011 2.11167 A45 2.08286 0.00000 -0.00000 0.00006 0.00005 2.08291 A46 2.08852 0.00003 0.00006 0.00000 0.00006 2.08857 D1 3.13957 -0.00001 -0.00046 0.00018 -0.00027 3.13930 D2 -1.01232 0.00001 -0.00003 -0.00020 -0.00021 -1.01253 D3 1.01141 -0.00002 -0.00061 -0.00009 -0.00069 1.01072 D4 1.00196 0.00002 0.00123 -0.00104 0.00018 1.00214 D5 3.13326 0.00004 0.00167 -0.00142 0.00024 3.13350 D6 -1.12620 0.00001 0.00108 -0.00131 -0.00024 -1.12644 D7 -1.00588 -0.00002 0.00048 -0.00086 -0.00038 -1.00626 D8 1.12542 0.00000 0.00091 -0.00123 -0.00032 1.12510 D9 -3.13404 -0.00003 0.00033 -0.00112 -0.00080 -3.13484 D10 1.53890 -0.00002 0.01086 -0.00040 0.01044 1.54934 D11 -1.58046 0.00004 0.01420 -0.00104 0.01315 -1.56731 D12 -2.62486 -0.00003 0.00872 0.00120 0.00992 -2.61494 D13 0.53896 0.00002 0.01206 0.00056 0.01263 0.55159 D14 -0.58098 0.00003 0.00987 0.00085 0.01072 -0.57026 D15 2.58284 0.00008 0.01321 0.00021 0.01343 2.59627 D16 3.13231 -0.00002 0.00133 0.00037 0.00170 3.13401 D17 -0.01120 0.00001 0.00254 -0.00066 0.00188 -0.00932 D18 0.99256 -0.00002 0.00089 0.00098 0.00186 0.99442 D19 -2.15095 -0.00000 0.00210 -0.00005 0.00204 -2.14891 D20 -1.01409 0.00002 0.00185 0.00031 0.00217 -1.01192 D21 2.12559 0.00004 0.00307 -0.00072 0.00235 2.12794 D22 -0.00775 0.00005 0.00081 0.00051 0.00131 -0.00644 D23 3.13567 0.00003 -0.00035 0.00149 0.00114 3.13681 D24 3.12584 0.00003 -0.00137 0.00259 0.00122 3.12706 D25 -1.05517 0.00006 -0.00134 0.00278 0.00143 -1.05374 D26 1.02241 0.00003 -0.00105 0.00244 0.00139 1.02380 D27 3.13953 0.00000 0.00008 0.00046 0.00054 3.14007 D28 -1.04926 -0.00000 0.00009 0.00044 0.00053 -1.04874 D29 1.04515 0.00001 0.00004 0.00055 0.00059 1.04574 D30 1.04539 0.00001 -0.00020 0.00056 0.00036 1.04576 D31 3.13979 0.00001 -0.00019 0.00054 0.00035 3.14014 D32 -1.04898 0.00002 -0.00024 0.00065 0.00041 -1.04857 D33 -1.04734 -0.00002 0.00011 0.00008 0.00019 -1.04715 D34 1.04706 -0.00002 0.00012 0.00006 0.00018 1.04724 D35 3.14148 -0.00001 0.00006 0.00017 0.00024 -3.14147 D36 -3.11711 0.00006 0.00306 -0.00010 0.00298 -3.11413 D37 0.03377 0.00006 0.00326 -0.00068 0.00260 0.03637 D38 0.00280 0.00001 -0.00018 0.00053 0.00035 0.00315 D39 -3.12950 0.00000 0.00002 -0.00005 -0.00004 -3.12954 D40 3.11708 -0.00007 -0.00315 0.00013 -0.00300 3.11408 D41 -0.03340 -0.00006 -0.00312 0.00035 -0.00276 -0.03616 D42 -0.00286 -0.00001 0.00013 -0.00047 -0.00035 -0.00321 D43 3.12984 -0.00000 0.00016 -0.00026 -0.00011 3.12973 D44 -0.00043 -0.00001 0.00017 -0.00024 -0.00006 -0.00050 D45 -3.13563 0.00000 0.00033 -0.00017 0.00016 -3.13547 D46 3.13185 -0.00000 -0.00003 0.00034 0.00032 3.13217 D47 -0.00334 0.00001 0.00014 0.00040 0.00054 -0.00280 D48 -0.00193 0.00000 -0.00009 -0.00012 -0.00022 -0.00215 D49 -3.13772 0.00002 0.00012 0.00055 0.00067 -3.13705 D50 3.13324 -0.00001 -0.00025 -0.00019 -0.00044 3.13280 D51 -0.00255 0.00001 -0.00004 0.00049 0.00045 -0.00210 D52 0.00187 0.00000 0.00003 0.00018 0.00021 0.00209 D53 -3.13345 0.00001 0.00017 0.00032 0.00050 -3.13295 D54 3.13766 -0.00002 -0.00018 -0.00049 -0.00068 3.13699 D55 0.00235 -0.00001 -0.00004 -0.00036 -0.00039 0.00195 D56 0.00055 0.00000 -0.00005 0.00013 0.00008 0.00063 D57 -3.13212 -0.00000 -0.00008 -0.00009 -0.00017 -3.13229 D58 3.13589 -0.00001 -0.00019 -0.00001 -0.00021 3.13568 D59 0.00322 -0.00002 -0.00022 -0.00023 -0.00045 0.00277 Item Value Threshold Converged? Maximum Force 0.000287 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.042800 0.001800 NO RMS Displacement 0.009676 0.001200 NO Predicted change in Energy=-2.557333D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028206 -0.248622 -0.485013 2 6 0 0.240487 -0.895485 0.884187 3 6 0 1.728009 -1.085189 1.147379 4 8 0 2.103296 -1.641029 2.331389 5 6 0 1.145885 -2.040311 3.328038 6 6 0 1.927528 -2.630693 4.488781 7 1 0 1.240631 -2.950714 5.279869 8 1 0 2.509294 -3.497053 4.159838 9 1 0 2.617721 -1.890160 4.904065 10 1 0 0.560341 -1.172121 3.655445 11 1 0 0.452823 -2.780663 2.909645 12 8 0 2.588696 -0.769844 0.360138 13 1 0 -0.196233 -0.283907 1.685016 14 1 0 -0.266326 -1.867638 0.949522 15 6 0 -1.507776 -0.063331 -0.747135 16 6 0 -2.169541 1.104169 -0.343063 17 6 0 -3.539832 1.263208 -0.554586 18 6 0 -4.274315 0.252510 -1.177300 19 6 0 -3.627753 -0.914700 -1.588008 20 6 0 -2.257373 -1.068234 -1.373988 21 1 0 -1.759034 -1.977410 -1.704890 22 1 0 -4.189212 -1.704211 -2.081033 23 1 0 -5.340615 0.375935 -1.346836 24 1 0 -4.032240 2.179292 -0.238421 25 1 0 -1.602602 1.900559 0.135146 26 1 0 0.423959 -0.872958 -1.262648 27 1 0 0.492497 0.713798 -0.527051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537965 0.000000 3 C 2.539456 1.522491 0.000000 4 O 3.796606 2.473921 1.360764 0.000000 5 C 4.373556 2.846538 2.450796 1.438530 0.000000 6 C 5.851305 4.341676 3.686916 2.380056 1.518828 7 H 6.491926 4.954419 4.560174 3.339610 2.155795 8 H 6.210140 4.758732 3.937309 2.636832 2.161682 9 H 6.223964 4.774938 3.943634 2.635405 2.161644 10 H 4.282829 2.803338 2.767923 2.086554 1.097184 11 H 4.262197 2.775151 2.757954 2.087392 1.097045 12 O 2.798951 2.409253 1.208293 2.209165 3.536131 13 H 2.176810 1.098216 2.152629 2.747255 2.754226 14 H 2.176191 1.098276 2.151453 2.752456 2.771551 15 C 1.513992 2.531821 3.886346 5.000629 5.249515 16 C 2.536831 3.363480 4.712282 5.739856 5.861467 17 C 3.823872 4.584849 6.013469 6.971969 6.924158 18 C 4.331263 5.094218 6.574304 7.521324 7.411725 19 C 3.823218 4.590795 6.016278 6.980985 6.944216 20 C 2.535987 3.371721 4.716021 5.750943 5.885249 21 H 2.733601 3.445572 4.592491 5.596632 5.811443 22 H 4.688282 5.391549 6.768998 7.685643 7.604885 23 H 5.417980 6.143507 7.636848 8.544548 8.352687 24 H 4.689122 5.382444 6.764448 7.670957 7.572164 25 H 2.735380 3.431604 4.586096 5.576738 5.768813 26 H 1.094973 2.154779 2.748422 4.040695 4.791481 27 H 1.095057 2.155202 2.750738 4.038634 4.782651 6 7 8 9 10 6 C 0.000000 7 H 1.095473 0.000000 8 H 1.094182 1.778330 0.000000 9 H 1.094174 1.778308 1.774186 0.000000 10 H 2.165891 2.502986 3.075409 2.511462 0.000000 11 H 2.165852 2.503501 2.511029 3.075303 1.776284 12 O 4.576635 5.547722 4.677787 4.680088 3.890385 13 H 4.228340 4.701000 4.875339 4.567347 2.289961 14 H 4.233391 4.711249 4.545898 4.894552 2.913613 15 C 6.768122 7.226029 7.211497 7.231396 4.988911 16 C 7.354038 7.725847 7.958571 7.708192 5.349936 17 C 8.395835 8.640071 9.026506 8.812268 6.361337 18 C 8.881452 9.075808 9.410718 9.437912 6.982757 19 C 8.410300 8.661077 8.796001 9.061152 6.715668 20 C 7.370667 7.749424 7.696980 7.990998 5.765892 21 H 7.237339 7.663691 7.411004 7.927287 5.895861 22 H 9.024152 9.231459 9.329133 9.755024 7.466495 23 H 9.793883 9.914263 10.341400 10.370345 7.889270 24 H 9.000068 9.196285 9.713766 9.339571 6.891006 25 H 7.207510 7.621483 7.889236 7.411023 5.148999 26 H 6.199136 6.912926 6.374783 6.623869 4.929071 27 H 6.197056 6.907146 6.615562 6.387033 4.588525 11 12 13 14 15 11 H 0.000000 12 O 3.886558 0.000000 13 H 2.855658 3.122061 0.000000 14 H 2.278787 3.115072 1.747589 0.000000 15 C 4.959827 4.301895 2.772031 2.770446 0.000000 16 C 5.705157 5.162096 3.151794 3.758276 1.401521 17 C 6.655456 6.521417 4.311501 4.772880 2.434344 18 C 6.946157 7.107027 5.011122 5.008231 2.817540 19 C 6.353094 6.516172 4.783922 4.318141 2.434378 20 C 5.350429 5.155639 3.771070 3.162596 1.401667 21 H 5.179910 4.962390 4.098995 3.047315 2.155022 22 H 6.900297 7.264460 5.669591 4.959839 3.414947 23 H 7.851476 8.191492 6.007677 6.004606 3.904260 24 H 7.391026 7.272721 4.947920 5.654287 3.414830 25 H 5.816911 4.974802 3.025205 4.080215 2.155058 26 H 4.587832 2.707426 3.069258 2.521821 2.157047 27 H 4.901399 2.717047 2.522499 3.069185 2.157188 16 17 18 19 20 16 C 0.000000 17 C 1.395612 0.000000 18 C 2.418956 1.395976 0.000000 19 C 2.784259 2.412255 1.396102 0.000000 20 C 2.406212 2.784196 2.418906 1.395464 0.000000 21 H 3.393997 3.872473 3.402577 2.152934 1.088318 22 H 3.871254 3.399604 2.157019 1.087031 2.153225 23 H 3.404937 2.158178 1.086726 2.158193 3.404812 24 H 2.153251 1.087030 2.156984 3.399673 3.871187 25 H 1.088275 2.152861 3.402445 3.872490 3.394105 26 H 3.388349 4.558092 4.831950 4.064969 2.690738 27 H 2.696792 4.069680 4.833023 4.555666 3.384483 21 22 23 24 25 21 H 0.000000 22 H 2.474244 0.000000 23 H 4.300483 2.488329 0.000000 24 H 4.959452 4.301331 2.488478 0.000000 25 H 4.295212 4.959472 4.300406 2.473941 0.000000 26 H 2.486131 4.758369 5.898910 5.497544 3.708528 27 H 3.701256 5.493635 5.900119 4.764895 2.497268 26 27 26 H 0.000000 27 H 1.750313 0.000000 Stoichiometry C11H14O2 Framework group C1[X(C11H14O2)] Deg. of freedom 75 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 0.451760 1.208001 -0.021757 2 6 0 -0.742112 0.238670 -0.001665 3 6 0 -2.076628 0.971458 -0.009907 4 8 0 -3.216007 0.227520 -0.002895 5 6 0 -3.191969 -1.210793 0.004036 6 6 0 -4.635364 -1.682688 0.031717 7 1 0 -4.672429 -2.777524 0.036390 8 1 0 -5.144203 -1.312199 0.926734 9 1 0 -5.176039 -1.318721 -0.847154 10 1 0 -2.678832 -1.582157 -0.891839 11 1 0 -2.647263 -1.574393 0.884148 12 8 0 -2.174574 2.175727 -0.020560 13 1 0 -0.693946 -0.440520 -0.863326 14 1 0 -0.689204 -0.408684 0.883967 15 6 0 1.778317 0.478422 -0.010321 16 6 0 2.394443 0.086562 -1.206606 17 6 0 3.601077 -0.614639 -1.197250 18 6 0 4.214672 -0.936529 0.014623 19 6 0 3.613985 -0.549836 1.214100 20 6 0 2.407487 0.151195 1.198703 21 1 0 1.949982 0.456692 2.137743 22 1 0 4.087843 -0.788620 2.162824 23 1 0 5.156393 -1.478786 0.024214 24 1 0 4.064746 -0.903959 -2.136898 25 1 0 1.927127 0.341276 -2.155857 26 1 0 0.374596 1.877381 0.841343 27 1 0 0.371878 1.845299 -0.908674 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6803333 0.3085885 0.2888760 Standard basis: 6-31G(d) (6D, 7F) There are 223 symmetry adapted cartesian basis functions of A symmetry. There are 223 symmetry adapted basis functions of A symmetry. 223 basis functions, 420 primitive gaussians, 223 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 735.9696939792 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 223 RedAO= T EigKep= 4.66D-04 NBF= 223 NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 223 Initial guess from the checkpoint file: "/scratch/webmo-5066/608903/Gau-4793.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999973 -0.007291 0.000382 -0.000082 Ang= -0.84 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -578.060111535 A.U. after 9 cycles NFock= 9 Conv=0.99D-08 -V/T= 2.0095 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 0.000029400 0.000043760 -0.000004616 2 6 0.000042862 0.000066471 0.000006227 3 6 -0.000066777 -0.000008328 -0.000033830 4 8 -0.000025375 -0.000048259 0.000105113 5 6 -0.000053068 -0.000023816 0.000022184 6 6 0.000016856 0.000023722 -0.000032062 7 1 -0.000002184 0.000001823 -0.000003036 8 1 0.000004324 -0.000005280 0.000006317 9 1 0.000004702 -0.000002392 0.000009456 10 1 -0.000002257 0.000010382 -0.000048229 11 1 0.000022251 0.000000852 -0.000001143 12 8 0.000071886 0.000047864 -0.000083711 13 1 -0.000019221 -0.000002010 0.000023055 14 1 -0.000032925 -0.000045813 0.000024268 15 6 -0.000050236 -0.000160763 -0.000083383 16 6 -0.000050467 0.000020170 0.000007113 17 6 0.000072201 0.000016428 0.000036406 18 6 0.000022791 -0.000072130 -0.000037892 19 6 -0.000076416 0.000043927 0.000022892 20 6 0.000041497 0.000017906 0.000052517 21 1 0.000002677 0.000024487 -0.000007672 22 1 0.000000994 0.000002570 -0.000002992 23 1 0.000002429 0.000008102 0.000001652 24 1 -0.000008684 -0.000003827 -0.000001577 25 1 0.000041185 0.000016787 -0.000003066 26 1 -0.000002981 0.000035376 0.000006154 27 1 0.000014536 -0.000008011 0.000019857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160763 RMS 0.000039601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000146239 RMS 0.000033294 Search for a local minimum. Step number 23 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 DE= -2.51D-06 DEPred=-2.56D-06 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 3.02D-02 DXNew= 3.4659D+00 9.0454D-02 Trust test= 9.82D-01 RLast= 3.02D-02 DXMaxT set to 2.06D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 -1 ITU= 1 1 0 Eigenvalues --- 0.00107 0.00160 0.00237 0.00246 0.00534 Eigenvalues --- 0.01280 0.01645 0.01752 0.01764 0.01765 Eigenvalues --- 0.01765 0.01766 0.01782 0.01889 0.02053 Eigenvalues --- 0.03890 0.04081 0.05020 0.05208 0.05397 Eigenvalues --- 0.05427 0.05525 0.05573 0.05897 0.08660 Eigenvalues --- 0.09108 0.10990 0.12891 0.12979 0.13926 Eigenvalues --- 0.15807 0.15878 0.15923 0.15974 0.15997 Eigenvalues --- 0.16005 0.16037 0.16100 0.20797 0.21324 Eigenvalues --- 0.21998 0.22020 0.22290 0.22564 0.23134 Eigenvalues --- 0.24211 0.25118 0.27072 0.28505 0.28781 Eigenvalues --- 0.29462 0.31285 0.33954 0.34626 0.34745 Eigenvalues --- 0.34776 0.34798 0.34807 0.34812 0.34813 Eigenvalues --- 0.34814 0.34817 0.34835 0.34875 0.34926 Eigenvalues --- 0.34966 0.36309 0.38323 0.38984 0.40394 Eigenvalues --- 0.41789 0.41996 0.44090 0.52541 0.90989 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 RFO step: Lambda=-1.77936453D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.61293 -0.57067 -0.09466 0.14862 -0.07599 RFO-DIIS coefs: -0.08290 0.06267 Iteration 1 RMS(Cart)= 0.00684217 RMS(Int)= 0.00001557 Iteration 2 RMS(Cart)= 0.00002283 RMS(Int)= 0.00000275 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90633 -0.00002 -0.00061 0.00053 -0.00007 2.90626 R2 2.86103 -0.00001 -0.00029 0.00018 -0.00010 2.86093 R3 2.06920 -0.00003 0.00010 -0.00012 -0.00002 2.06918 R4 2.06936 -0.00000 -0.00012 0.00006 -0.00006 2.06930 R5 2.87709 -0.00004 0.00011 -0.00026 -0.00015 2.87694 R6 2.07533 0.00002 0.00027 -0.00016 0.00011 2.07544 R7 2.07544 0.00006 0.00009 0.00002 0.00012 2.07556 R8 2.57147 0.00006 -0.00020 0.00031 0.00010 2.57157 R9 2.28334 0.00012 -0.00021 0.00024 0.00003 2.28337 R10 2.71843 -0.00003 0.00042 -0.00031 0.00011 2.71854 R11 2.87017 -0.00001 -0.00005 -0.00001 -0.00006 2.87010 R12 2.07338 -0.00000 -0.00001 -0.00006 -0.00007 2.07331 R13 2.07311 -0.00001 -0.00010 0.00009 -0.00001 2.07310 R14 2.07014 -0.00000 -0.00004 0.00004 0.00000 2.07015 R15 2.06770 0.00000 -0.00001 0.00001 0.00000 2.06771 R16 2.06769 0.00001 -0.00002 0.00003 0.00000 2.06769 R17 2.64849 0.00000 0.00013 -0.00007 0.00006 2.64855 R18 2.64877 -0.00006 -0.00015 0.00000 -0.00014 2.64862 R19 2.63733 -0.00006 -0.00002 -0.00010 -0.00012 2.63721 R20 2.05654 0.00003 0.00001 0.00006 0.00007 2.05661 R21 2.63801 0.00003 0.00009 0.00000 0.00010 2.63811 R22 2.05419 0.00000 -0.00000 0.00000 0.00000 2.05419 R23 2.63825 -0.00005 0.00000 -0.00009 -0.00008 2.63817 R24 2.05361 -0.00000 -0.00001 0.00001 -0.00000 2.05361 R25 2.63704 0.00004 0.00007 0.00004 0.00011 2.63715 R26 2.05419 -0.00000 0.00001 -0.00001 -0.00000 2.05419 R27 2.05662 -0.00002 0.00010 -0.00011 -0.00001 2.05661 A1 1.95664 -0.00010 -0.00081 -0.00004 -0.00084 1.95580 A2 1.89684 0.00004 -0.00023 0.00046 0.00022 1.89706 A3 1.89732 0.00001 0.00043 -0.00046 -0.00003 1.89730 A4 1.92878 0.00003 0.00003 0.00026 0.00029 1.92906 A5 1.92888 0.00004 0.00041 -0.00017 0.00025 1.92914 A6 1.85199 -0.00002 0.00022 -0.00006 0.00016 1.85215 A7 1.95735 0.00002 0.00056 -0.00034 0.00021 1.95757 A8 1.92356 -0.00000 0.00012 -0.00037 -0.00026 1.92330 A9 1.92265 0.00000 0.00026 -0.00007 0.00020 1.92284 A10 1.90907 -0.00001 -0.00021 0.00007 -0.00014 1.90893 A11 1.90740 -0.00001 -0.00023 0.00042 0.00019 1.90760 A12 1.84009 -0.00001 -0.00058 0.00035 -0.00023 1.83986 A13 2.06096 -0.00013 0.00007 -0.00030 -0.00023 2.06072 A14 2.15413 0.00005 0.00020 -0.00015 0.00005 2.15418 A15 2.06810 0.00009 -0.00027 0.00046 0.00018 2.06828 A16 2.13253 -0.00009 -0.00004 -0.00017 -0.00020 2.13233 A17 1.87010 -0.00002 0.00009 -0.00019 -0.00010 1.87000 A18 1.92016 -0.00002 -0.00004 0.00018 0.00014 1.92030 A19 1.92149 0.00000 -0.00002 -0.00031 -0.00032 1.92116 A20 1.93283 0.00003 0.00005 0.00009 0.00013 1.93297 A21 1.93292 0.00001 -0.00012 0.00021 0.00008 1.93301 A22 1.88669 -0.00001 0.00004 0.00002 0.00006 1.88675 A23 1.92064 -0.00001 -0.00007 0.00004 -0.00003 1.92060 A24 1.93013 0.00001 -0.00001 0.00006 0.00004 1.93017 A25 1.93009 0.00001 -0.00001 0.00005 0.00004 1.93013 A26 1.89566 -0.00000 0.00004 -0.00007 -0.00004 1.89562 A27 1.89563 -0.00000 0.00002 -0.00003 -0.00002 1.89562 A28 1.89083 -0.00001 0.00005 -0.00005 -0.00000 1.89083 A29 2.11003 -0.00015 -0.00004 -0.00055 -0.00060 2.10943 A30 2.10868 0.00012 -0.00009 0.00052 0.00042 2.10910 A31 2.06422 0.00002 0.00009 0.00007 0.00015 2.06437 A32 2.11162 -0.00000 -0.00001 -0.00005 -0.00005 2.11157 A33 2.08324 -0.00002 -0.00024 -0.00000 -0.00025 2.08299 A34 2.08829 0.00003 0.00025 0.00005 0.00030 2.08859 A35 2.09636 -0.00001 -0.00009 0.00002 -0.00006 2.09630 A36 2.09061 0.00001 0.00008 0.00005 0.00012 2.09073 A37 2.09620 -0.00001 0.00001 -0.00007 -0.00006 2.09614 A38 2.08618 0.00001 0.00005 0.00004 0.00009 2.08627 A39 2.09857 -0.00001 -0.00004 -0.00007 -0.00011 2.09847 A40 2.09841 0.00000 -0.00002 0.00003 0.00001 2.09843 A41 2.09632 -0.00001 0.00001 -0.00004 -0.00003 2.09629 A42 2.09606 0.00000 0.00007 -0.00005 0.00003 2.09609 A43 2.09079 0.00000 -0.00009 0.00009 0.00000 2.09079 A44 2.11167 -0.00002 -0.00006 -0.00004 -0.00010 2.11157 A45 2.08291 -0.00000 0.00003 -0.00002 0.00001 2.08292 A46 2.08857 0.00002 0.00003 0.00006 0.00009 2.08866 D1 3.13930 0.00001 0.00005 0.00084 0.00090 3.14019 D2 -1.01253 0.00001 0.00025 0.00043 0.00068 -1.01185 D3 1.01072 -0.00000 -0.00022 0.00059 0.00037 1.01108 D4 1.00214 0.00001 0.00073 0.00021 0.00094 1.00308 D5 3.13350 0.00001 0.00093 -0.00020 0.00072 3.13422 D6 -1.12644 -0.00000 0.00046 -0.00004 0.00041 -1.12603 D7 -1.00626 0.00000 0.00037 0.00028 0.00064 -1.00562 D8 1.12510 0.00000 0.00056 -0.00013 0.00043 1.12553 D9 -3.13484 -0.00001 0.00009 0.00003 0.00011 -3.13473 D10 1.54934 -0.00001 0.00569 0.00040 0.00609 1.55543 D11 -1.56731 0.00000 0.00854 -0.00125 0.00729 -1.56002 D12 -2.61494 -0.00000 0.00484 0.00115 0.00599 -2.60895 D13 0.55159 0.00001 0.00770 -0.00050 0.00719 0.55878 D14 -0.57026 0.00002 0.00539 0.00114 0.00653 -0.56374 D15 2.59627 0.00003 0.00824 -0.00052 0.00773 2.60400 D16 3.13401 -0.00002 0.00286 -0.00034 0.00251 3.13653 D17 -0.00932 0.00001 0.00330 -0.00026 0.00304 -0.00628 D18 0.99442 -0.00002 0.00249 0.00031 0.00280 0.99722 D19 -2.14891 0.00001 0.00293 0.00040 0.00332 -2.14559 D20 -1.01192 -0.00000 0.00341 -0.00037 0.00304 -1.00888 D21 2.12794 0.00003 0.00385 -0.00028 0.00357 2.13150 D22 -0.00644 0.00005 0.00000 0.00153 0.00153 -0.00491 D23 3.13681 0.00002 -0.00042 0.00145 0.00103 3.13784 D24 3.12706 0.00004 0.00257 0.00195 0.00453 3.13159 D25 -1.05374 0.00005 0.00267 0.00204 0.00471 -1.04903 D26 1.02380 0.00003 0.00268 0.00200 0.00467 1.02848 D27 3.14007 -0.00001 0.00008 0.00049 0.00056 3.14063 D28 -1.04874 -0.00001 0.00006 0.00046 0.00052 -1.04821 D29 1.04574 -0.00000 0.00011 0.00047 0.00058 1.04632 D30 1.04576 0.00001 0.00004 0.00034 0.00038 1.04614 D31 3.14014 0.00001 0.00003 0.00031 0.00034 3.14048 D32 -1.04857 0.00002 0.00007 0.00032 0.00039 -1.04817 D33 -1.04715 -0.00001 0.00004 0.00011 0.00016 -1.04699 D34 1.04724 -0.00001 0.00003 0.00009 0.00012 1.04735 D35 -3.14147 -0.00001 0.00007 0.00009 0.00017 -3.14130 D36 -3.11413 0.00001 0.00229 -0.00096 0.00134 -3.11279 D37 0.03637 0.00001 0.00230 -0.00078 0.00152 0.03789 D38 0.00315 0.00000 -0.00049 0.00066 0.00017 0.00332 D39 -3.12954 0.00001 -0.00048 0.00084 0.00036 -3.12919 D40 3.11408 -0.00001 -0.00228 0.00096 -0.00131 3.11277 D41 -0.03616 -0.00002 -0.00224 0.00061 -0.00163 -0.03779 D42 -0.00321 -0.00000 0.00050 -0.00064 -0.00013 -0.00334 D43 3.12973 -0.00001 0.00054 -0.00099 -0.00045 3.12928 D44 -0.00050 -0.00000 0.00007 -0.00014 -0.00007 -0.00057 D45 -3.13547 -0.00000 0.00032 -0.00027 0.00005 -3.13542 D46 3.13217 -0.00001 0.00006 -0.00032 -0.00026 3.13190 D47 -0.00280 -0.00000 0.00031 -0.00045 -0.00015 -0.00295 D48 -0.00215 0.00000 0.00036 -0.00042 -0.00007 -0.00222 D49 -3.13705 0.00000 0.00040 -0.00026 0.00014 -3.13691 D50 3.13280 -0.00000 0.00010 -0.00029 -0.00018 3.13261 D51 -0.00210 0.00000 0.00015 -0.00013 0.00002 -0.00208 D52 0.00209 -0.00000 -0.00034 0.00045 0.00010 0.00219 D53 -3.13295 0.00000 -0.00009 0.00036 0.00027 -3.13268 D54 3.13699 -0.00000 -0.00039 0.00028 -0.00010 3.13688 D55 0.00195 0.00000 -0.00013 0.00020 0.00007 0.00202 D56 0.00063 0.00000 -0.00009 0.00009 -0.00000 0.00063 D57 -3.13229 0.00001 -0.00013 0.00045 0.00032 -3.13197 D58 3.13568 -0.00000 -0.00035 0.00017 -0.00017 3.13551 D59 0.00277 0.00000 -0.00038 0.00053 0.00015 0.00292 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.027115 0.001800 NO RMS Displacement 0.006843 0.001200 NO Predicted change in Energy=-8.690852D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026772 -0.245938 -0.485543 2 6 0 0.241345 -0.893400 0.883442 3 6 0 1.728707 -1.081164 1.148453 4 8 0 2.102803 -1.640134 2.331429 5 6 0 1.143918 -2.045896 3.324119 6 6 0 1.924725 -2.632111 4.487488 7 1 0 1.236733 -2.957362 5.275489 8 1 0 2.513526 -3.494340 4.160212 9 1 0 2.608318 -1.887423 4.906250 10 1 0 0.551584 -1.181667 3.649666 11 1 0 0.457333 -2.790330 2.902320 12 8 0 2.590164 -0.761239 0.363885 13 1 0 -0.197136 -0.282748 1.684097 14 1 0 -0.264462 -1.866205 0.947883 15 6 0 -1.506490 -0.062078 -0.747524 16 6 0 -2.167268 1.107872 -0.348861 17 6 0 -3.537929 1.265786 -0.558424 18 6 0 -4.273732 0.251481 -1.173785 19 6 0 -3.628145 -0.918073 -1.579172 20 6 0 -2.257282 -1.070499 -1.367086 21 1 0 -1.759550 -1.981419 -1.694063 22 1 0 -4.190638 -1.710266 -2.066684 23 1 0 -5.340349 0.374103 -1.341899 24 1 0 -4.029711 2.183716 -0.246668 25 1 0 -1.598946 1.906916 0.123325 26 1 0 0.426309 -0.869352 -1.263368 27 1 0 0.493054 0.716967 -0.526494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537925 0.000000 3 C 2.539538 1.522410 0.000000 4 O 3.796604 2.473722 1.360819 0.000000 5 C 4.373087 2.846013 2.450757 1.438588 0.000000 6 C 5.850914 4.341201 3.686870 2.379983 1.518794 7 H 6.491360 4.953869 4.560108 3.339559 2.155744 8 H 6.211946 4.760769 3.938281 2.636517 2.161683 9 H 6.221704 4.772172 3.942690 2.635602 2.161647 10 H 4.279024 2.798454 2.766186 2.086677 1.097147 11 H 4.264493 2.778644 2.759291 2.087208 1.097039 12 O 2.799181 2.409223 1.208308 2.209346 3.536235 13 H 2.176629 1.098276 2.152499 2.747954 2.756227 14 H 2.176344 1.098337 2.151567 2.751227 2.768089 15 C 1.513936 2.531022 3.885841 4.999721 5.247711 16 C 2.536377 3.365275 4.713009 5.741864 5.865235 17 C 3.823460 4.585191 6.013240 6.972336 6.925393 18 C 4.331024 5.092038 6.572518 7.518306 7.406754 19 C 3.823307 4.586723 6.013518 6.975524 6.934467 20 C 2.536177 3.367399 4.713402 5.745767 5.875965 21 H 2.734033 3.439607 4.588931 5.589171 5.797968 22 H 4.688502 5.386371 6.765465 7.678262 7.591501 23 H 5.417740 6.141174 7.634868 8.541136 8.347085 24 H 4.688688 5.384023 6.764996 7.673078 7.576712 25 H 2.734453 3.436018 4.588332 5.582135 5.778677 26 H 1.094961 2.154898 2.749179 4.040706 4.790016 27 H 1.095026 2.155124 2.750557 4.039176 4.783749 6 7 8 9 10 6 C 0.000000 7 H 1.095476 0.000000 8 H 1.094183 1.778311 0.000000 9 H 1.094176 1.778301 1.774188 0.000000 10 H 2.165928 2.503162 3.075440 2.511423 0.000000 11 H 2.165878 2.503457 2.511146 3.075339 1.776290 12 O 4.576797 5.547846 4.678442 4.679925 3.889592 13 H 4.228569 4.701876 4.877824 4.563751 2.287379 14 H 4.231779 4.708756 4.548308 4.891010 2.904162 15 C 6.766362 7.223893 7.212963 7.226942 4.982413 16 C 7.356776 7.729597 7.963789 7.706763 5.349988 17 C 8.396155 8.641003 9.030196 8.808049 6.357843 18 C 8.876146 9.069456 9.410078 9.428909 6.971604 19 C 8.400991 8.649400 8.791918 9.049519 6.699281 20 C 7.362326 7.739005 7.693286 7.980988 5.750643 21 H 7.225569 7.648845 7.404097 7.915253 5.876767 22 H 9.011361 9.215157 9.322177 9.740585 7.446123 23 H 9.787767 9.906892 10.340283 10.360269 7.877248 24 H 9.003317 9.201105 9.719818 9.337567 6.891697 25 H 7.215604 7.631977 7.898257 7.414476 5.157442 26 H 6.198783 6.911818 6.376697 6.622825 4.924545 27 H 6.197259 6.907732 6.616845 6.385287 4.587870 11 12 13 14 15 11 H 0.000000 12 O 3.887136 0.000000 13 H 2.863628 3.121050 0.000000 14 H 2.279214 3.116230 1.747535 0.000000 15 C 4.961988 4.301933 2.770538 2.769822 0.000000 16 C 5.714428 5.160886 3.154071 3.761297 1.401550 17 C 6.662653 6.520199 4.311352 4.774298 2.434282 18 C 6.946237 7.106552 5.007147 5.006028 2.817383 19 C 6.346672 6.516704 4.777487 4.312694 2.434294 20 C 5.343667 5.156513 3.764899 3.156511 1.401592 21 H 5.166783 4.964272 4.091281 3.037835 2.154958 22 H 6.889207 7.265507 5.661645 4.952453 3.414873 23 H 7.851124 8.190955 6.003395 6.002226 3.904103 24 H 7.402082 7.271057 4.949740 5.657377 3.414834 25 H 5.832257 4.972480 3.032443 4.086220 2.154963 26 H 4.587382 2.709596 3.069257 2.522006 2.157197 27 H 4.905015 2.715831 2.522401 3.069267 2.157299 16 17 18 19 20 16 C 0.000000 17 C 1.395551 0.000000 18 C 2.418903 1.396026 0.000000 19 C 2.784291 2.412324 1.396058 0.000000 20 C 2.406281 2.784281 2.418898 1.395521 0.000000 21 H 3.394042 3.872551 3.402593 2.153033 1.088313 22 H 3.871285 3.399672 2.156995 1.087031 2.153278 23 H 3.404847 2.158160 1.086725 2.158161 3.404822 24 H 2.153270 1.087031 2.156994 3.399693 3.871273 25 H 1.088311 2.153017 3.402563 3.872558 3.394074 26 H 3.387091 4.557515 4.832667 4.067026 2.693117 27 H 2.694750 4.068297 4.833002 4.556947 3.386145 21 22 23 24 25 21 H 0.000000 22 H 2.474381 0.000000 23 H 4.300538 2.488322 0.000000 24 H 4.959529 4.301331 2.488374 0.000000 25 H 4.295095 4.959538 4.300523 2.474294 0.000000 26 H 2.490014 4.761160 5.899720 5.496455 3.705704 27 H 3.703880 5.495509 5.900088 4.762883 2.492931 26 27 26 H 0.000000 27 H 1.750385 0.000000 Stoichiometry C11H14O2 Framework group C1[X(C11H14O2)] Deg. of freedom 75 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 0.451837 1.210224 -0.010726 2 6 0 -0.741503 0.240149 -0.000193 3 6 0 -2.076489 0.971947 -0.004048 4 8 0 -3.215189 0.226839 -0.001635 5 6 0 -3.189450 -1.211519 -0.001606 6 6 0 -4.632418 -1.685089 0.015942 7 1 0 -4.668256 -2.779978 0.015641 8 1 0 -5.146693 -1.319113 0.909709 9 1 0 -5.168612 -1.317916 -0.864343 10 1 0 -2.670899 -1.578017 -0.896321 11 1 0 -2.649152 -1.578445 0.879836 12 8 0 -2.175388 2.176194 -0.007895 13 1 0 -0.691754 -0.431603 -0.867651 14 1 0 -0.689251 -0.414999 0.879804 15 6 0 1.778108 0.480174 -0.004908 16 6 0 2.397875 0.105635 -1.204889 17 6 0 3.603422 -0.597367 -1.201931 18 6 0 4.212262 -0.938415 0.007156 19 6 0 3.608008 -0.568974 1.210222 20 6 0 2.402493 0.133971 1.201221 21 1 0 1.942244 0.426262 2.143113 22 1 0 4.078327 -0.822545 2.156868 23 1 0 5.153241 -1.482024 0.011782 24 1 0 4.070130 -0.873094 -2.144159 25 1 0 1.934121 0.375720 -2.151677 26 1 0 0.373939 1.871849 0.858253 27 1 0 0.372353 1.855226 -0.892053 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6783188 0.3088509 0.2890556 Standard basis: 6-31G(d) (6D, 7F) There are 223 symmetry adapted cartesian basis functions of A symmetry. There are 223 symmetry adapted basis functions of A symmetry. 223 basis functions, 420 primitive gaussians, 223 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 736.0321569306 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 223 RedAO= T EigKep= 4.66D-04 NBF= 223 NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 223 Initial guess from the checkpoint file: "/scratch/webmo-5066/608903/Gau-4793.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999989 -0.004789 0.000225 -0.000061 Ang= -0.55 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -578.060112567 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0095 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 0.000006180 -0.000007017 0.000001501 2 6 0.000019021 0.000016218 0.000027165 3 6 -0.000050825 0.000000077 -0.000003963 4 8 -0.000026365 -0.000022954 0.000068520 5 6 0.000004223 -0.000014310 -0.000011330 6 6 0.000007646 0.000011265 -0.000006692 7 1 -0.000000123 0.000001286 -0.000000035 8 1 0.000001876 -0.000002105 0.000002084 9 1 0.000003394 -0.000001434 0.000005671 10 1 -0.000002571 0.000006880 -0.000028251 11 1 0.000005523 -0.000007658 0.000005623 12 8 0.000061608 0.000023166 -0.000049198 13 1 0.000004810 -0.000006859 0.000002470 14 1 -0.000010798 -0.000001504 0.000002696 15 6 -0.000035600 -0.000034900 -0.000006690 16 6 -0.000013936 0.000007969 -0.000010416 17 6 0.000018875 0.000003740 -0.000000535 18 6 0.000010527 -0.000014032 -0.000018308 19 6 -0.000012559 0.000020313 0.000003677 20 6 0.000005123 0.000014702 0.000008031 21 1 -0.000005561 0.000004398 0.000003201 22 1 -0.000000085 0.000001007 0.000001513 23 1 -0.000000274 0.000000124 0.000005111 24 1 -0.000004846 -0.000003560 0.000001237 25 1 -0.000000023 -0.000002771 0.000003992 26 1 0.000012526 0.000013356 -0.000006387 27 1 0.000002233 -0.000005399 -0.000000685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068520 RMS 0.000017177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082110 RMS 0.000013423 Search for a local minimum. Step number 24 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 DE= -1.03D-06 DEPred=-8.69D-07 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.05D-02 DXNew= 3.4659D+00 6.1569D-02 Trust test= 1.19D+00 RLast= 2.05D-02 DXMaxT set to 2.06D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 ITU= -1 1 1 0 Eigenvalues --- 0.00110 0.00141 0.00237 0.00246 0.00527 Eigenvalues --- 0.00963 0.01639 0.01761 0.01764 0.01765 Eigenvalues --- 0.01766 0.01773 0.01787 0.01892 0.02134 Eigenvalues --- 0.03898 0.04067 0.05028 0.05217 0.05407 Eigenvalues --- 0.05474 0.05525 0.05573 0.05889 0.08678 Eigenvalues --- 0.09128 0.10985 0.12894 0.13000 0.13920 Eigenvalues --- 0.15805 0.15885 0.15925 0.15984 0.15997 Eigenvalues --- 0.16006 0.16058 0.16099 0.20670 0.21632 Eigenvalues --- 0.22000 0.22063 0.22232 0.22642 0.23152 Eigenvalues --- 0.24290 0.24861 0.27644 0.28527 0.28774 Eigenvalues --- 0.30337 0.31648 0.34031 0.34630 0.34741 Eigenvalues --- 0.34791 0.34804 0.34808 0.34812 0.34813 Eigenvalues --- 0.34814 0.34817 0.34844 0.34892 0.34942 Eigenvalues --- 0.35274 0.36150 0.38342 0.39330 0.40411 Eigenvalues --- 0.41791 0.42022 0.44121 0.52397 0.90699 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 RFO step: Lambda=-6.08911790D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.37092 -1.61115 0.33154 -0.10548 -0.00581 RFO-DIIS coefs: 0.02990 0.00383 -0.01375 Iteration 1 RMS(Cart)= 0.00607290 RMS(Int)= 0.00002097 Iteration 2 RMS(Cart)= 0.00003006 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90626 0.00001 -0.00022 0.00021 -0.00001 2.90625 R2 2.86093 0.00004 -0.00004 0.00010 0.00006 2.86098 R3 2.06918 0.00000 -0.00003 0.00006 0.00004 2.06921 R4 2.06930 -0.00000 -0.00004 -0.00001 -0.00005 2.06925 R5 2.87694 0.00000 -0.00018 0.00015 -0.00004 2.87690 R6 2.07544 -0.00000 0.00016 -0.00010 0.00006 2.07550 R7 2.07556 0.00001 0.00014 -0.00010 0.00004 2.07560 R8 2.57157 0.00004 0.00005 0.00005 0.00010 2.57168 R9 2.28337 0.00008 0.00000 0.00007 0.00007 2.28344 R10 2.71854 -0.00004 0.00017 -0.00018 -0.00002 2.71852 R11 2.87010 0.00000 -0.00007 0.00005 -0.00002 2.87009 R12 2.07331 -0.00000 -0.00011 0.00003 -0.00008 2.07323 R13 2.07310 -0.00000 -0.00001 0.00005 0.00004 2.07314 R14 2.07015 -0.00000 0.00001 -0.00000 0.00000 2.07015 R15 2.06771 0.00000 -0.00000 0.00001 0.00000 2.06771 R16 2.06769 0.00000 0.00001 0.00000 0.00001 2.06770 R17 2.64855 0.00001 0.00009 -0.00002 0.00007 2.64862 R18 2.64862 -0.00001 -0.00016 0.00005 -0.00012 2.64851 R19 2.63721 -0.00001 -0.00013 0.00005 -0.00008 2.63713 R20 2.05661 -0.00000 0.00008 -0.00007 0.00002 2.05663 R21 2.63811 -0.00000 0.00012 -0.00007 0.00005 2.63816 R22 2.05419 -0.00000 0.00001 -0.00001 -0.00000 2.05419 R23 2.63817 -0.00002 -0.00010 0.00001 -0.00009 2.63808 R24 2.05361 -0.00000 0.00000 -0.00000 0.00000 2.05361 R25 2.63715 0.00001 0.00016 -0.00009 0.00007 2.63722 R26 2.05419 -0.00000 0.00000 -0.00000 -0.00000 2.05419 R27 2.05661 -0.00001 -0.00003 0.00002 -0.00001 2.05661 A1 1.95580 0.00003 -0.00056 0.00038 -0.00018 1.95562 A2 1.89706 -0.00000 0.00026 -0.00009 0.00018 1.89724 A3 1.89730 -0.00001 -0.00010 0.00002 -0.00008 1.89721 A4 1.92906 -0.00000 0.00021 -0.00007 0.00014 1.92921 A5 1.92914 -0.00001 0.00020 -0.00017 0.00002 1.92916 A6 1.85215 -0.00000 0.00002 -0.00009 -0.00007 1.85208 A7 1.95757 0.00000 0.00025 -0.00006 0.00019 1.95775 A8 1.92330 0.00001 -0.00009 -0.00011 -0.00020 1.92310 A9 1.92284 -0.00000 0.00033 -0.00014 0.00019 1.92304 A10 1.90893 -0.00001 -0.00040 -0.00002 -0.00042 1.90851 A11 1.90760 0.00001 0.00021 0.00014 0.00036 1.90795 A12 1.83986 -0.00000 -0.00033 0.00020 -0.00014 1.83972 A13 2.06072 -0.00003 -0.00037 0.00023 -0.00014 2.06058 A14 2.15418 0.00002 0.00016 -0.00006 0.00010 2.15428 A15 2.06828 0.00001 0.00021 -0.00017 0.00004 2.06832 A16 2.13233 -0.00000 -0.00041 0.00039 -0.00001 2.13231 A17 1.87000 -0.00001 -0.00009 0.00003 -0.00006 1.86994 A18 1.92030 -0.00002 0.00015 0.00004 0.00019 1.92049 A19 1.92116 0.00001 -0.00037 0.00004 -0.00033 1.92084 A20 1.93297 0.00002 0.00014 -0.00002 0.00011 1.93308 A21 1.93301 0.00000 0.00013 -0.00007 0.00007 1.93308 A22 1.88675 -0.00000 0.00004 -0.00003 0.00001 1.88676 A23 1.92060 -0.00000 -0.00002 0.00001 -0.00000 1.92060 A24 1.93017 0.00000 0.00001 0.00002 0.00003 1.93020 A25 1.93013 0.00001 0.00007 -0.00003 0.00004 1.93017 A26 1.89562 -0.00000 -0.00004 0.00001 -0.00003 1.89559 A27 1.89562 -0.00000 -0.00002 -0.00000 -0.00003 1.89559 A28 1.89083 -0.00000 -0.00000 -0.00001 -0.00001 1.89081 A29 2.10943 -0.00002 -0.00052 0.00019 -0.00033 2.10910 A30 2.10910 0.00003 0.00038 -0.00010 0.00028 2.10938 A31 2.06437 -0.00001 0.00013 -0.00009 0.00004 2.06441 A32 2.11157 0.00001 -0.00004 0.00003 -0.00001 2.11156 A33 2.08299 -0.00000 -0.00020 0.00007 -0.00013 2.08286 A34 2.08859 -0.00000 0.00023 -0.00009 0.00014 2.08873 A35 2.09630 -0.00000 -0.00005 0.00001 -0.00004 2.09626 A36 2.09073 0.00001 0.00014 -0.00003 0.00010 2.09083 A37 2.09614 -0.00001 -0.00009 0.00002 -0.00007 2.09607 A38 2.08627 -0.00000 0.00007 -0.00004 0.00004 2.08631 A39 2.09847 -0.00000 -0.00012 0.00006 -0.00006 2.09841 A40 2.09843 0.00000 0.00005 -0.00003 0.00003 2.09845 A41 2.09629 0.00000 -0.00002 0.00002 0.00000 2.09629 A42 2.09609 -0.00000 0.00005 -0.00003 0.00001 2.09611 A43 2.09079 -0.00000 -0.00002 0.00001 -0.00002 2.09077 A44 2.11157 0.00000 -0.00009 0.00005 -0.00004 2.11154 A45 2.08292 0.00000 0.00002 0.00000 0.00003 2.08295 A46 2.08866 -0.00000 0.00006 -0.00005 0.00001 2.08867 D1 3.14019 0.00001 0.00115 0.00033 0.00147 -3.14152 D2 -1.01185 0.00001 0.00073 0.00019 0.00092 -1.01093 D3 1.01108 0.00000 0.00047 0.00028 0.00075 1.01183 D4 1.00308 -0.00000 0.00106 0.00023 0.00129 1.00437 D5 3.13422 -0.00001 0.00065 0.00009 0.00074 3.13496 D6 -1.12603 -0.00001 0.00038 0.00019 0.00057 -1.12546 D7 -1.00562 0.00001 0.00094 0.00038 0.00132 -1.00429 D8 1.12553 0.00000 0.00053 0.00024 0.00077 1.12630 D9 -3.13473 0.00000 0.00027 0.00033 0.00060 -3.13413 D10 1.55543 -0.00000 0.00183 0.00007 0.00190 1.55733 D11 -1.56002 -0.00001 0.00225 -0.00004 0.00221 -1.55781 D12 -2.60895 0.00001 0.00193 0.00017 0.00210 -2.60685 D13 0.55878 0.00001 0.00236 0.00006 0.00242 0.56120 D14 -0.56374 0.00000 0.00221 -0.00010 0.00211 -0.56163 D15 2.60400 -0.00000 0.00263 -0.00021 0.00243 2.60642 D16 3.13653 -0.00001 0.00433 -0.00009 0.00425 3.14077 D17 -0.00628 0.00001 0.00510 -0.00007 0.00503 -0.00125 D18 0.99722 -0.00001 0.00457 0.00010 0.00467 1.00189 D19 -2.14559 0.00001 0.00534 0.00012 0.00546 -2.14013 D20 -1.00888 -0.00001 0.00507 -0.00020 0.00487 -1.00400 D21 2.13150 0.00001 0.00584 -0.00018 0.00565 2.13716 D22 -0.00491 0.00003 0.00192 0.00069 0.00261 -0.00230 D23 3.13784 0.00002 0.00119 0.00067 0.00187 3.13971 D24 3.13159 0.00003 0.00685 0.00014 0.00698 3.13857 D25 -1.04903 0.00003 0.00704 0.00015 0.00719 -1.04183 D26 1.02848 0.00002 0.00695 0.00017 0.00713 1.03560 D27 3.14063 -0.00001 0.00061 0.00003 0.00064 3.14126 D28 -1.04821 -0.00001 0.00055 0.00006 0.00061 -1.04760 D29 1.04632 -0.00001 0.00060 0.00004 0.00064 1.04696 D30 1.04614 0.00001 0.00041 -0.00003 0.00037 1.04651 D31 3.14048 0.00001 0.00035 -0.00000 0.00035 3.14083 D32 -1.04817 0.00001 0.00040 -0.00002 0.00038 -1.04779 D33 -1.04699 -0.00000 0.00018 0.00006 0.00024 -1.04676 D34 1.04735 -0.00000 0.00012 0.00009 0.00021 1.04757 D35 -3.14130 -0.00000 0.00017 0.00007 0.00024 -3.14106 D36 -3.11279 -0.00001 0.00036 -0.00003 0.00033 -3.11246 D37 0.03789 -0.00001 0.00079 -0.00060 0.00019 0.03808 D38 0.00332 -0.00000 -0.00005 0.00008 0.00003 0.00335 D39 -3.12919 -0.00000 0.00038 -0.00050 -0.00011 -3.12930 D40 3.11277 0.00001 -0.00033 0.00002 -0.00031 3.11246 D41 -0.03779 0.00001 -0.00075 0.00050 -0.00026 -0.03805 D42 -0.00334 0.00000 0.00009 -0.00009 -0.00000 -0.00334 D43 3.12928 0.00000 -0.00033 0.00039 0.00006 3.12934 D44 -0.00057 -0.00000 -0.00005 -0.00001 -0.00006 -0.00063 D45 -3.13542 -0.00000 0.00007 -0.00018 -0.00011 -3.13553 D46 3.13190 -0.00000 -0.00048 0.00056 0.00008 3.13199 D47 -0.00295 -0.00000 -0.00037 0.00040 0.00003 -0.00292 D48 -0.00222 0.00000 0.00010 -0.00004 0.00006 -0.00216 D49 -3.13691 -0.00000 0.00000 -0.00003 -0.00003 -3.13695 D50 3.13261 0.00000 -0.00002 0.00012 0.00011 3.13272 D51 -0.00208 -0.00000 -0.00011 0.00013 0.00002 -0.00206 D52 0.00219 -0.00000 -0.00005 0.00003 -0.00003 0.00217 D53 -3.13268 -0.00000 0.00006 -0.00010 -0.00005 -3.13272 D54 3.13688 0.00000 0.00004 0.00002 0.00006 3.13695 D55 0.00202 0.00000 0.00015 -0.00011 0.00004 0.00206 D56 0.00063 -0.00000 -0.00004 0.00004 -0.00000 0.00062 D57 -3.13197 0.00000 0.00038 -0.00044 -0.00006 -3.13203 D58 3.13551 0.00000 -0.00015 0.00017 0.00002 3.13553 D59 0.00292 0.00000 0.00027 -0.00031 -0.00004 0.00288 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.025365 0.001800 NO RMS Displacement 0.006074 0.001200 NO Predicted change in Energy=-2.653507D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026385 -0.245843 -0.486061 2 6 0 0.241785 -0.891579 0.883724 3 6 0 1.729138 -1.077743 1.149803 4 8 0 2.102669 -1.639774 2.331568 5 6 0 1.143057 -2.052952 3.320477 6 6 0 1.923948 -2.631383 4.487667 7 1 0 1.235418 -2.962503 5.272750 8 1 0 2.522072 -3.488381 4.163564 9 1 0 2.598820 -1.880277 4.909112 10 1 0 0.541655 -1.193793 3.642662 11 1 0 0.465006 -2.803752 2.896113 12 8 0 2.591086 -0.753327 0.367561 13 1 0 -0.197217 -0.280036 1.683458 14 1 0 -0.263656 -1.864512 0.949471 15 6 0 -1.506179 -0.061917 -0.747743 16 6 0 -2.165636 1.109889 -0.352218 17 6 0 -3.536341 1.268203 -0.560902 18 6 0 -4.273531 0.252461 -1.172283 19 6 0 -3.629303 -0.918882 -1.574492 20 6 0 -2.258319 -1.071726 -1.363260 21 1 0 -1.761644 -1.984118 -1.687713 22 1 0 -4.192900 -1.712217 -2.058857 23 1 0 -5.340226 0.375394 -1.339677 24 1 0 -4.027194 2.187454 -0.251591 25 1 0 -1.596097 1.909888 0.116895 26 1 0 0.426423 -0.870236 -1.263288 27 1 0 0.493661 0.716858 -0.528254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537921 0.000000 3 C 2.539679 1.522391 0.000000 4 O 3.796702 2.473648 1.360872 0.000000 5 C 4.372982 2.845847 2.450785 1.438580 0.000000 6 C 5.850861 4.341082 3.686880 2.379915 1.518784 7 H 6.491248 4.953744 4.560129 3.339504 2.155733 8 H 6.215119 4.764498 3.939883 2.636182 2.161697 9 H 6.218600 4.768322 3.941170 2.635858 2.161672 10 H 4.274066 2.791594 2.763681 2.086775 1.097106 11 H 4.268896 2.784950 2.761655 2.086983 1.097060 12 O 2.799530 2.409305 1.208346 2.209448 3.536314 13 H 2.176504 1.098309 2.152201 2.749256 2.760325 14 H 2.176497 1.098359 2.151829 2.749580 2.763335 15 C 1.513967 2.530890 3.885854 4.999557 5.247198 16 C 2.536201 3.365873 4.712862 5.742976 5.868535 17 C 3.823313 4.585394 6.012923 6.972886 6.927621 18 C 4.330987 5.091568 6.572180 7.517542 7.405352 19 C 3.823438 4.585727 6.013311 6.973699 6.929809 20 C 2.536354 3.366291 4.713315 5.743922 5.871078 21 H 2.734354 3.437973 4.588962 5.586242 5.789990 22 H 4.688687 5.385040 6.765248 7.675627 7.584574 23 H 5.417702 6.140650 7.634463 8.540235 8.345469 24 H 4.688537 5.384568 6.764671 7.674347 7.581043 25 H 2.733994 3.437158 4.588030 5.584419 5.785326 26 H 1.094981 2.155042 2.750115 4.040418 4.787826 27 H 1.094998 2.155039 2.750067 4.039950 4.786052 6 7 8 9 10 6 C 0.000000 7 H 1.095477 0.000000 8 H 1.094185 1.778292 0.000000 9 H 1.094180 1.778289 1.774184 0.000000 10 H 2.165971 2.503363 3.075471 2.511391 0.000000 11 H 2.165933 2.503426 2.511309 3.075409 1.776282 12 O 4.576837 5.547898 4.679200 4.679291 3.888503 13 H 4.229865 4.704369 4.882513 4.558886 2.284593 14 H 4.229956 4.705693 4.552760 4.885978 2.889925 15 C 6.765903 7.223302 7.217229 7.222013 4.974980 16 C 7.358417 7.732517 7.969378 7.702126 5.347471 17 C 8.396998 8.642919 9.036041 8.801942 6.353065 18 C 8.874701 9.067687 9.415167 9.421313 6.961419 19 C 8.397680 8.644456 8.795853 9.041622 6.685145 20 C 7.359160 7.734201 7.696632 7.974222 5.737074 21 H 7.220655 7.641182 7.406110 7.908384 5.860264 22 H 9.006534 9.207730 9.325456 9.731819 7.429138 23 H 9.786055 9.904789 10.345538 10.351999 7.866548 24 H 9.005434 9.205188 9.726334 9.331847 6.890024 25 H 7.219245 7.638096 7.904185 7.411345 5.160800 26 H 6.198201 6.910271 6.379431 6.621029 4.917958 27 H 6.198056 6.909381 6.619036 6.382927 4.587966 11 12 13 14 15 11 H 0.000000 12 O 3.888192 0.000000 13 H 2.877189 3.119330 0.000000 14 H 2.280907 3.118157 1.747488 0.000000 15 C 4.967989 4.302271 2.769783 2.770153 0.000000 16 C 5.726126 5.159075 3.154448 3.762843 1.401590 17 C 6.674020 6.518741 4.310910 4.775520 2.434273 18 C 6.953129 7.106735 5.005511 5.006247 2.817322 19 C 6.348418 6.518605 4.775100 4.311865 2.434246 20 C 5.344032 5.158861 3.762633 3.155300 1.401531 21 H 5.161514 4.968426 4.088536 3.035295 2.154915 22 H 6.887616 7.268386 5.658758 4.950978 3.414817 23 H 7.858092 8.191116 6.001623 6.002411 3.904042 24 H 7.416201 7.268643 4.949914 5.659081 3.414873 25 H 5.847273 4.968707 3.034263 4.088358 2.154925 26 H 4.587002 2.712766 3.069296 2.522122 2.157340 27 H 4.911396 2.713507 2.522456 3.069311 2.157320 16 17 18 19 20 16 C 0.000000 17 C 1.395509 0.000000 18 C 2.418866 1.396055 0.000000 19 C 2.784275 2.412332 1.396010 0.000000 20 C 2.406292 2.784310 2.418888 1.395556 0.000000 21 H 3.394059 3.872576 3.402576 2.153067 1.088309 22 H 3.871266 3.399683 2.156959 1.087029 2.153297 23 H 3.404788 2.158148 1.086726 2.158135 3.404829 24 H 2.153293 1.087030 2.156979 3.399663 3.871302 25 H 1.088320 2.153071 3.402601 3.872551 3.394027 26 H 3.386697 4.557386 4.833042 4.067939 2.694148 27 H 2.693942 4.067673 4.832862 4.557312 3.386689 21 22 23 24 25 21 H 0.000000 22 H 2.474406 0.000000 23 H 4.300544 2.488312 0.000000 24 H 4.959554 4.301291 2.488282 0.000000 25 H 4.295032 4.959529 4.300555 2.474482 0.000000 26 H 2.491687 4.762353 5.900142 5.496154 3.704670 27 H 3.704864 5.496090 5.899936 4.762072 2.491311 26 27 26 H 0.000000 27 H 1.750332 0.000000 Stoichiometry C11H14O2 Framework group C1[X(C11H14O2)] Deg. of freedom 75 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 0.451886 1.210895 -0.001366 2 6 0 -0.741387 0.240690 0.000339 3 6 0 -2.076546 0.972142 -0.000661 4 8 0 -3.214994 0.226550 -0.000306 5 6 0 -3.188660 -1.211787 -0.001826 6 6 0 -4.631547 -1.685871 0.003495 7 1 0 -4.666987 -2.780774 0.002221 8 1 0 -5.153347 -1.320665 0.893208 9 1 0 -5.160612 -1.318366 -0.880960 10 1 0 -2.662617 -1.577162 -0.892568 11 1 0 -2.655404 -1.579244 0.883698 12 8 0 -2.175883 2.176398 -0.001313 13 1 0 -0.690221 -0.424514 -0.872111 14 1 0 -0.690357 -0.421204 0.875374 15 6 0 1.778101 0.480656 -0.000473 16 6 0 2.399524 0.118013 -1.203294 17 6 0 3.604752 -0.585453 -1.205647 18 6 0 4.211661 -0.938882 0.000884 19 6 0 3.605776 -0.581389 1.206681 20 6 0 2.400503 0.122088 1.202994 21 1 0 1.938928 0.404983 2.147099 22 1 0 4.074571 -0.844694 2.151421 23 1 0 5.152403 -1.482919 0.001387 24 1 0 4.072791 -0.851965 -2.149864 25 1 0 1.937107 0.397799 -2.147926 26 1 0 0.373333 1.865639 0.872775 27 1 0 0.373045 1.862891 -0.877554 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6776836 0.3089176 0.2890964 Standard basis: 6-31G(d) (6D, 7F) There are 223 symmetry adapted cartesian basis functions of A symmetry. There are 223 symmetry adapted basis functions of A symmetry. 223 basis functions, 420 primitive gaussians, 223 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 736.0421019631 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 223 RedAO= T EigKep= 4.66D-04 NBF= 223 NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 223 Initial guess from the checkpoint file: "/scratch/webmo-5066/608903/Gau-4793.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999995 -0.003188 0.000120 -0.000024 Ang= -0.37 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -578.060113050 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0095 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 0.000001566 -0.000011058 0.000001383 2 6 -0.000000385 -0.000035653 0.000021225 3 6 -0.000004548 0.000013382 -0.000006687 4 8 -0.000013236 -0.000001365 0.000018719 5 6 0.000022963 0.000006027 -0.000020414 6 6 -0.000000679 0.000000832 0.000007292 7 1 -0.000000555 0.000000130 0.000000459 8 1 -0.000000688 0.000000919 -0.000001715 9 1 0.000001296 0.000000370 0.000000726 10 1 -0.000004375 -0.000000642 -0.000001642 11 1 -0.000003768 -0.000010891 0.000003999 12 8 0.000003368 -0.000003787 -0.000005046 13 1 0.000012557 -0.000001333 -0.000000722 14 1 0.000002831 0.000025614 -0.000009359 15 6 -0.000005689 0.000030440 0.000032984 16 6 0.000012659 -0.000011539 -0.000007954 17 6 -0.000010717 -0.000006053 -0.000013995 18 6 -0.000002370 0.000019993 -0.000000026 19 6 0.000019096 -0.000005621 -0.000008084 20 6 -0.000014581 -0.000003475 -0.000007014 21 1 -0.000005275 -0.000000904 -0.000000080 22 1 -0.000000959 0.000000111 0.000000678 23 1 -0.000000740 -0.000003004 0.000002171 24 1 0.000001936 0.000000521 0.000001055 25 1 -0.000014286 -0.000001469 -0.000000479 26 1 0.000004977 -0.000002011 -0.000004206 27 1 -0.000000398 0.000000467 -0.000003269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035653 RMS 0.000010542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056542 RMS 0.000009947 Search for a local minimum. Step number 25 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 DE= -4.83D-07 DEPred=-2.65D-07 R= 1.82D+00 Trust test= 1.82D+00 RLast= 1.88D-02 DXMaxT set to 2.06D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 1 ITU= 1 -1 1 1 0 Eigenvalues --- 0.00104 0.00122 0.00237 0.00246 0.00505 Eigenvalues --- 0.00731 0.01637 0.01762 0.01764 0.01765 Eigenvalues --- 0.01767 0.01773 0.01787 0.01896 0.02112 Eigenvalues --- 0.03914 0.04026 0.05024 0.05267 0.05407 Eigenvalues --- 0.05422 0.05525 0.05573 0.05881 0.08688 Eigenvalues --- 0.09131 0.11016 0.12891 0.13021 0.13883 Eigenvalues --- 0.15822 0.15883 0.15947 0.15996 0.16000 Eigenvalues --- 0.16007 0.16069 0.16119 0.20586 0.21596 Eigenvalues --- 0.22002 0.22105 0.22263 0.22763 0.23349 Eigenvalues --- 0.24509 0.25129 0.27911 0.28560 0.28791 Eigenvalues --- 0.30721 0.32022 0.33926 0.34628 0.34739 Eigenvalues --- 0.34792 0.34808 0.34809 0.34812 0.34813 Eigenvalues --- 0.34814 0.34818 0.34850 0.34894 0.34955 Eigenvalues --- 0.35705 0.36116 0.38358 0.39218 0.41209 Eigenvalues --- 0.41840 0.42167 0.44042 0.53597 0.89927 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.49296226D-07. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.21224 0.01618 -0.43518 0.20677 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00194798 RMS(Int)= 0.00000268 Iteration 2 RMS(Cart)= 0.00000387 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90625 0.00001 -0.00001 -0.00002 -0.00002 2.90623 R2 2.86098 0.00002 0.00006 -0.00003 0.00003 2.86101 R3 2.06921 0.00001 0.00001 0.00001 0.00002 2.06923 R4 2.06925 0.00000 0.00000 -0.00000 -0.00000 2.06924 R5 2.87690 -0.00000 -0.00004 0.00001 -0.00003 2.87687 R6 2.07550 -0.00001 0.00001 0.00001 0.00001 2.07552 R7 2.07560 -0.00002 0.00002 -0.00005 -0.00003 2.07556 R8 2.57168 0.00001 0.00002 -0.00001 0.00002 2.57169 R9 2.28344 0.00000 0.00001 -0.00001 0.00000 2.28345 R10 2.71852 -0.00002 -0.00003 -0.00002 -0.00004 2.71848 R11 2.87009 0.00000 -0.00000 0.00001 0.00000 2.87009 R12 2.07323 0.00000 -0.00003 0.00000 -0.00002 2.07321 R13 2.07314 0.00001 0.00002 0.00003 0.00004 2.07318 R14 2.07015 0.00000 0.00000 -0.00000 -0.00000 2.07015 R15 2.06771 -0.00000 -0.00000 -0.00000 -0.00000 2.06771 R16 2.06770 0.00000 0.00000 -0.00000 0.00000 2.06770 R17 2.64862 -0.00000 0.00003 -0.00003 -0.00000 2.64862 R18 2.64851 0.00002 -0.00003 0.00003 0.00001 2.64851 R19 2.63713 0.00001 -0.00002 0.00001 -0.00000 2.63713 R20 2.05663 -0.00001 0.00001 -0.00002 -0.00001 2.05662 R21 2.63816 -0.00001 0.00001 -0.00001 -0.00000 2.63816 R22 2.05419 -0.00000 0.00000 -0.00000 -0.00000 2.05419 R23 2.63808 0.00000 -0.00002 0.00002 -0.00001 2.63807 R24 2.05361 0.00000 0.00000 -0.00000 -0.00000 2.05361 R25 2.63722 -0.00001 0.00003 -0.00003 -0.00001 2.63721 R26 2.05419 0.00000 -0.00000 0.00000 0.00000 2.05419 R27 2.05661 -0.00000 -0.00001 0.00000 -0.00000 2.05660 A1 1.95562 0.00006 -0.00001 0.00018 0.00017 1.95579 A2 1.89724 -0.00002 0.00007 -0.00008 -0.00001 1.89723 A3 1.89721 -0.00001 -0.00005 0.00004 -0.00001 1.89720 A4 1.92921 -0.00002 0.00006 -0.00013 -0.00007 1.92913 A5 1.92916 -0.00002 -0.00002 -0.00000 -0.00002 1.92914 A6 1.85208 0.00001 -0.00006 -0.00001 -0.00006 1.85201 A7 1.95775 -0.00003 0.00003 -0.00010 -0.00006 1.95769 A8 1.92310 0.00001 -0.00004 0.00003 -0.00001 1.92309 A9 1.92304 -0.00000 0.00005 0.00003 0.00008 1.92311 A10 1.90851 -0.00000 -0.00014 -0.00005 -0.00019 1.90833 A11 1.90795 0.00002 0.00010 0.00007 0.00017 1.90813 A12 1.83972 -0.00000 -0.00001 0.00002 0.00001 1.83973 A13 2.06058 0.00001 -0.00007 0.00003 -0.00004 2.06055 A14 2.15428 -0.00001 0.00005 -0.00003 0.00003 2.15431 A15 2.06832 -0.00001 0.00001 -0.00000 0.00001 2.06833 A16 2.13231 0.00002 0.00001 0.00003 0.00004 2.13235 A17 1.86994 -0.00000 -0.00003 0.00003 0.00000 1.86994 A18 1.92049 0.00000 0.00006 0.00010 0.00016 1.92065 A19 1.92084 0.00001 -0.00009 -0.00003 -0.00012 1.92072 A20 1.93308 -0.00000 0.00002 -0.00003 -0.00001 1.93307 A21 1.93308 -0.00000 0.00003 -0.00005 -0.00002 1.93306 A22 1.88676 0.00000 0.00001 -0.00002 -0.00002 1.88675 A23 1.92060 0.00000 0.00000 -0.00000 0.00000 1.92060 A24 1.93020 -0.00000 0.00000 -0.00001 -0.00001 1.93019 A25 1.93017 0.00000 0.00002 -0.00002 0.00001 1.93018 A26 1.89559 0.00000 -0.00001 0.00001 0.00000 1.89559 A27 1.89559 -0.00000 -0.00001 0.00001 0.00000 1.89559 A28 1.89081 0.00000 -0.00001 0.00001 -0.00000 1.89081 A29 2.10910 0.00003 -0.00008 0.00012 0.00003 2.10913 A30 2.10938 -0.00002 0.00008 -0.00009 -0.00000 2.10938 A31 2.06441 -0.00001 0.00000 -0.00003 -0.00002 2.06439 A32 2.11156 0.00000 0.00000 0.00000 0.00000 2.11156 A33 2.08286 0.00001 -0.00002 0.00005 0.00003 2.08289 A34 2.08873 -0.00001 0.00002 -0.00005 -0.00004 2.08869 A35 2.09626 0.00001 -0.00001 0.00002 0.00001 2.09627 A36 2.09083 -0.00000 0.00003 -0.00004 -0.00001 2.09082 A37 2.09607 -0.00000 -0.00002 0.00002 -0.00000 2.09607 A38 2.08631 -0.00001 0.00001 -0.00002 -0.00001 2.08629 A39 2.09841 0.00000 -0.00002 0.00003 0.00001 2.09842 A40 2.09845 0.00000 0.00001 -0.00001 0.00000 2.09846 A41 2.09629 0.00000 0.00000 -0.00000 -0.00000 2.09629 A42 2.09611 -0.00000 0.00000 0.00000 0.00000 2.09611 A43 2.09077 -0.00000 -0.00000 0.00000 -0.00000 2.09077 A44 2.11154 0.00001 -0.00001 0.00003 0.00002 2.11155 A45 2.08295 0.00000 -0.00000 0.00002 0.00001 2.08296 A46 2.08867 -0.00001 0.00001 -0.00004 -0.00003 2.08864 D1 -3.14152 0.00000 0.00057 -0.00045 0.00012 -3.14140 D2 -1.01093 -0.00001 0.00040 -0.00056 -0.00017 -1.01109 D3 1.01183 -0.00000 0.00039 -0.00050 -0.00011 1.01172 D4 1.00437 0.00000 0.00045 -0.00035 0.00010 1.00448 D5 3.13496 -0.00001 0.00027 -0.00046 -0.00018 3.13478 D6 -1.12546 -0.00001 0.00026 -0.00039 -0.00013 -1.12559 D7 -1.00429 0.00001 0.00051 -0.00032 0.00019 -1.00410 D8 1.12630 -0.00000 0.00033 -0.00042 -0.00010 1.12620 D9 -3.13413 0.00000 0.00032 -0.00036 -0.00004 -3.13417 D10 1.55733 0.00001 -0.00037 0.00010 -0.00026 1.55706 D11 -1.55781 -0.00000 -0.00058 -0.00010 -0.00068 -1.55850 D12 -2.60685 0.00001 -0.00024 0.00003 -0.00021 -2.60706 D13 0.56120 0.00000 -0.00046 -0.00017 -0.00063 0.56057 D14 -0.56163 -0.00000 -0.00028 -0.00007 -0.00035 -0.56197 D15 2.60642 -0.00001 -0.00050 -0.00027 -0.00077 2.60566 D16 3.14077 -0.00000 0.00112 -0.00026 0.00086 -3.14155 D17 -0.00125 0.00000 0.00137 -0.00018 0.00119 -0.00006 D18 1.00189 -0.00000 0.00125 -0.00020 0.00105 1.00294 D19 -2.14013 0.00000 0.00150 -0.00012 0.00138 -2.13875 D20 -1.00400 -0.00001 0.00128 -0.00024 0.00104 -1.00296 D21 2.13716 -0.00000 0.00153 -0.00016 0.00137 2.13853 D22 -0.00230 0.00002 0.00063 0.00095 0.00158 -0.00071 D23 3.13971 0.00001 0.00040 0.00087 0.00127 3.14098 D24 3.13857 0.00001 0.00226 0.00026 0.00252 3.14110 D25 -1.04183 0.00001 0.00231 0.00030 0.00261 -1.03923 D26 1.03560 0.00001 0.00229 0.00032 0.00261 1.03822 D27 3.14126 -0.00000 0.00015 0.00014 0.00030 3.14156 D28 -1.04760 -0.00000 0.00014 0.00015 0.00029 -1.04731 D29 1.04696 -0.00000 0.00015 0.00014 0.00029 1.04725 D30 1.04651 -0.00000 0.00009 0.00001 0.00010 1.04661 D31 3.14083 -0.00000 0.00008 0.00002 0.00010 3.14093 D32 -1.04779 -0.00000 0.00008 0.00001 0.00010 -1.04770 D33 -1.04676 0.00000 0.00005 0.00009 0.00014 -1.04661 D34 1.04757 0.00000 0.00003 0.00010 0.00014 1.04770 D35 -3.14106 0.00000 0.00004 0.00009 0.00013 -3.14093 D36 -3.11246 -0.00001 -0.00024 -0.00020 -0.00044 -3.11290 D37 0.03808 -0.00001 -0.00015 -0.00021 -0.00035 0.03773 D38 0.00335 -0.00000 -0.00003 -0.00001 -0.00003 0.00331 D39 -3.12930 0.00000 0.00007 -0.00001 0.00005 -3.12924 D40 3.11246 0.00001 0.00025 0.00020 0.00045 3.11291 D41 -0.03805 0.00001 0.00014 0.00021 0.00035 -0.03769 D42 -0.00334 0.00000 0.00004 0.00000 0.00004 -0.00330 D43 3.12934 -0.00000 -0.00007 0.00001 -0.00006 3.12928 D44 -0.00063 0.00000 -0.00002 0.00001 -0.00001 -0.00064 D45 -3.13553 0.00000 -0.00005 0.00009 0.00005 -3.13549 D46 3.13199 -0.00000 -0.00011 0.00001 -0.00010 3.13189 D47 -0.00292 -0.00000 -0.00014 0.00010 -0.00004 -0.00296 D48 -0.00216 0.00000 0.00004 0.00000 0.00004 -0.00212 D49 -3.13695 -0.00000 -0.00011 0.00015 0.00003 -3.13691 D50 3.13272 0.00000 0.00007 -0.00009 -0.00001 3.13271 D51 -0.00206 -0.00000 -0.00008 0.00006 -0.00003 -0.00209 D52 0.00217 -0.00000 -0.00003 -0.00001 -0.00003 0.00213 D53 -3.13272 -0.00000 -0.00005 0.00006 0.00001 -3.13271 D54 3.13695 0.00000 0.00013 -0.00015 -0.00002 3.13692 D55 0.00206 0.00000 0.00011 -0.00008 0.00002 0.00208 D56 0.00062 -0.00000 -0.00002 0.00001 -0.00001 0.00061 D57 -3.13203 0.00000 0.00009 -0.00000 0.00009 -3.13194 D58 3.13553 -0.00000 0.00001 -0.00006 -0.00005 3.13548 D59 0.00288 0.00000 0.00012 -0.00007 0.00005 0.00293 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.009418 0.001800 NO RMS Displacement 0.001948 0.001200 NO Predicted change in Energy=-7.366025D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026713 -0.246368 -0.485832 2 6 0 0.241672 -0.891440 0.884210 3 6 0 1.729062 -1.077674 1.149944 4 8 0 2.102776 -1.640103 2.331472 5 6 0 1.143292 -2.055363 3.319598 6 6 0 1.924587 -2.630291 4.488250 7 1 0 1.236145 -2.963117 5.272688 8 1 0 2.525992 -3.485528 4.165574 9 1 0 2.596401 -1.876615 4.910000 10 1 0 0.538688 -1.197921 3.640320 11 1 0 0.468200 -2.808736 2.895018 12 8 0 2.590893 -0.752696 0.367806 13 1 0 -0.196791 -0.279253 1.683756 14 1 0 -0.264073 -1.864141 0.950742 15 6 0 -1.506493 -0.062074 -0.747417 16 6 0 -2.165600 1.110022 -0.352174 17 6 0 -3.536181 1.268863 -0.561254 18 6 0 -4.273615 0.253380 -1.172769 19 6 0 -3.629748 -0.918264 -1.574665 20 6 0 -2.258889 -1.071639 -1.363027 21 1 0 -1.762505 -1.984241 -1.687327 22 1 0 -4.193518 -1.711410 -2.059141 23 1 0 -5.340208 0.376740 -1.340498 24 1 0 -4.026739 2.188356 -0.252192 25 1 0 -1.595895 1.909883 0.116961 26 1 0 0.425723 -0.871303 -1.262855 27 1 0 0.493650 0.716130 -0.528703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537909 0.000000 3 C 2.539601 1.522375 0.000000 4 O 3.796633 2.473614 1.360881 0.000000 5 C 4.372947 2.845830 2.450796 1.438556 0.000000 6 C 5.850824 4.341072 3.686887 2.379898 1.518786 7 H 6.491231 4.953742 4.560141 3.339486 2.155737 8 H 6.216433 4.766000 3.940417 2.636026 2.161691 9 H 6.217188 4.766791 3.940635 2.635984 2.161679 10 H 4.272033 2.788959 2.762866 2.086859 1.097094 11 H 4.270927 2.787595 2.762541 2.086894 1.097082 12 O 2.799451 2.409308 1.208347 2.209464 3.536321 13 H 2.176492 1.098315 2.152055 2.749447 2.761588 14 H 2.176528 1.098341 2.151929 2.749288 2.762014 15 C 1.513982 2.531035 3.885902 4.999656 5.247397 16 C 2.536237 3.365926 4.712830 5.743185 5.869441 17 C 3.823347 4.585680 6.013088 6.973363 6.928850 18 C 4.331028 5.092111 6.572582 7.518201 7.406385 19 C 3.823462 4.586358 6.013796 6.974295 6.930275 20 C 2.536366 3.366801 4.713683 5.744266 5.871075 21 H 2.734368 3.438567 4.589445 5.586552 5.789474 22 H 4.688701 5.385776 6.765855 7.676319 7.584897 23 H 5.417744 6.141254 7.634933 8.541020 8.346699 24 H 4.688568 5.384783 6.764775 7.674853 7.582615 25 H 2.734064 3.436966 4.587797 5.584498 5.786467 26 H 1.094992 2.155033 2.750068 4.040141 4.787042 27 H 1.094996 2.155017 2.749878 4.040015 4.786713 6 7 8 9 10 6 C 0.000000 7 H 1.095477 0.000000 8 H 1.094184 1.778292 0.000000 9 H 1.094182 1.778293 1.774184 0.000000 10 H 2.165960 2.503395 3.075454 2.511353 0.000000 11 H 2.165939 2.503375 2.511348 3.075425 1.776279 12 O 4.576831 5.547898 4.679276 4.679182 3.888331 13 H 4.229989 4.704983 4.883971 4.556549 2.283205 14 H 4.229797 4.705063 4.555053 4.884485 2.884806 15 C 6.766111 7.223558 7.219311 7.220296 4.972440 16 C 7.358619 7.733137 7.971209 7.699813 5.346007 17 C 8.397671 8.644052 9.038644 8.799842 6.351599 18 C 8.875832 9.069026 9.418705 9.419877 6.959193 19 C 8.398846 8.645495 8.799677 9.040700 6.682076 20 C 7.359912 7.734705 7.699829 7.973248 5.733748 21 H 7.221480 7.641460 7.409555 7.907994 5.856416 22 H 9.007989 9.208894 9.329865 9.731352 7.425719 23 H 9.787430 9.906427 10.349447 10.350657 7.864447 24 H 9.006077 9.206515 9.728715 9.329426 6.889241 25 H 7.219081 7.638593 7.905168 7.408517 5.160324 26 H 6.198050 6.909833 6.380685 6.620168 4.915340 27 H 6.198058 6.909724 6.619711 6.381487 4.587633 11 12 13 14 15 11 H 0.000000 12 O 3.888435 0.000000 13 H 2.882300 3.118823 0.000000 14 H 2.282256 3.118647 1.747486 0.000000 15 C 4.971006 4.302239 2.770034 2.770343 0.000000 16 C 5.730430 5.158713 3.154569 3.762850 1.401588 17 C 6.678900 6.518504 4.311411 4.775829 2.434273 18 C 6.957604 7.106830 5.006389 5.006957 2.817339 19 C 6.351781 6.518971 4.776069 4.312787 2.434258 20 C 5.346538 5.159253 3.763377 3.156085 1.401533 21 H 5.162724 4.969140 4.089333 3.036302 2.154924 22 H 6.890532 7.268937 5.659874 4.952096 3.414825 23 H 7.862853 8.191233 6.002598 6.003205 3.904059 24 H 7.421612 7.268235 4.950302 5.659279 3.414867 25 H 5.851790 4.968042 3.033917 4.088055 2.154937 26 H 4.587304 2.713132 3.069293 2.522212 2.157310 27 H 4.913979 2.712860 2.522393 3.069316 2.157315 16 17 18 19 20 16 C 0.000000 17 C 1.395507 0.000000 18 C 2.418872 1.396053 0.000000 19 C 2.784270 2.412319 1.396007 0.000000 20 C 2.406277 2.784289 2.418883 1.395553 0.000000 21 H 3.394052 3.872552 3.402557 2.153044 1.088307 22 H 3.871262 3.399674 2.156959 1.087030 2.153293 23 H 3.404795 2.158151 1.086725 2.158135 3.404826 24 H 2.153285 1.087029 2.156975 3.399651 3.871280 25 H 1.088314 2.153043 3.402586 3.872541 3.394023 26 H 3.386730 4.557328 4.832888 4.067711 2.693939 27 H 2.694053 4.067691 4.832781 4.557158 3.386544 21 22 23 24 25 21 H 0.000000 22 H 2.474371 0.000000 23 H 4.300522 2.488316 0.000000 24 H 4.959529 4.301285 2.488285 0.000000 25 H 4.295045 4.959519 4.300535 2.474434 0.000000 26 H 2.491414 4.762062 5.899966 5.496123 3.704838 27 H 3.704679 5.495883 5.899839 4.762123 2.491610 26 27 26 H 0.000000 27 H 1.750296 0.000000 Stoichiometry C11H14O2 Framework group C1[X(C11H14O2)] Deg. of freedom 75 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 0.451823 1.210388 -0.000504 2 6 0 -0.741581 0.240363 0.000101 3 6 0 -2.076573 0.972088 -0.000541 4 8 0 -3.215158 0.226687 -0.000041 5 6 0 -3.189122 -1.211633 0.000194 6 6 0 -4.632119 -1.685414 0.001469 7 1 0 -4.667787 -2.780310 0.001659 8 1 0 -5.156746 -1.318816 0.888944 9 1 0 -5.158213 -1.319072 -0.885240 10 1 0 -2.660278 -1.578311 -0.888337 11 1 0 -2.658814 -1.578055 0.887942 12 8 0 -2.175689 2.176363 -0.001366 13 1 0 -0.690480 -0.423890 -0.873085 14 1 0 -0.690776 -0.422488 0.874400 15 6 0 1.778068 0.480171 -0.000138 16 6 0 2.399544 0.118409 -1.203195 17 6 0 3.605053 -0.584568 -1.206015 18 6 0 4.212220 -0.938384 0.000271 19 6 0 3.606269 -0.581806 1.206302 20 6 0 2.400709 0.121176 1.203081 21 1 0 1.939150 0.403422 2.147386 22 1 0 4.075253 -0.845401 2.150868 23 1 0 5.153197 -1.482016 0.000408 24 1 0 4.073138 -0.850351 -2.150414 25 1 0 1.937010 0.398558 -2.147656 26 1 0 0.373230 1.864310 0.874262 27 1 0 0.373143 1.863284 -0.876034 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6781392 0.3088640 0.2890627 Standard basis: 6-31G(d) (6D, 7F) There are 223 symmetry adapted cartesian basis functions of A symmetry. There are 223 symmetry adapted basis functions of A symmetry. 223 basis functions, 420 primitive gaussians, 223 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 736.0320928489 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 223 RedAO= T EigKep= 4.66D-04 NBF= 223 NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 223 Initial guess from the checkpoint file: "/scratch/webmo-5066/608903/Gau-4793.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000156 0.000007 0.000009 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -578.060113154 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0095 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 -0.000001744 -0.000009287 -0.000007328 2 6 -0.000004852 -0.000026639 0.000015802 3 6 -0.000000033 0.000006886 0.000004425 4 8 -0.000000217 0.000001957 0.000005811 5 6 0.000011737 0.000002279 -0.000013560 6 6 0.000000223 -0.000001041 0.000006368 7 1 -0.000000575 0.000000219 0.000000381 8 1 -0.000000754 0.000000866 -0.000001122 9 1 0.000000696 0.000000067 0.000000311 10 1 -0.000000683 -0.000000181 0.000001629 11 1 -0.000003080 -0.000004848 0.000001512 12 8 0.000000583 -0.000004553 0.000000813 13 1 0.000007263 -0.000000031 -0.000002744 14 1 0.000002137 0.000018451 -0.000008433 15 6 0.000001116 0.000028301 0.000016602 16 6 0.000011637 -0.000010120 -0.000006307 17 6 -0.000013254 -0.000004691 -0.000012342 18 6 -0.000002281 0.000017744 0.000003299 19 6 0.000015783 -0.000006368 -0.000006425 20 6 -0.000011709 -0.000004759 -0.000006770 21 1 -0.000002412 -0.000001122 0.000001377 22 1 -0.000000898 -0.000000122 0.000001521 23 1 -0.000000595 -0.000002374 0.000001938 24 1 0.000001573 0.000000601 0.000002089 25 1 -0.000009515 -0.000000448 0.000001064 26 1 0.000001519 -0.000001645 -0.000000565 27 1 -0.000001664 0.000000860 0.000000654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028301 RMS 0.000007732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036048 RMS 0.000006844 Search for a local minimum. Step number 26 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 DE= -1.05D-07 DEPred=-7.37D-08 R= 1.42D+00 Trust test= 1.42D+00 RLast= 5.94D-03 DXMaxT set to 2.06D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 ITU= 1 1 -1 1 1 0 Eigenvalues --- 0.00099 0.00128 0.00237 0.00246 0.00508 Eigenvalues --- 0.00670 0.01616 0.01751 0.01764 0.01765 Eigenvalues --- 0.01766 0.01781 0.01800 0.01888 0.01977 Eigenvalues --- 0.03929 0.04026 0.05005 0.05237 0.05312 Eigenvalues --- 0.05425 0.05524 0.05573 0.05894 0.08699 Eigenvalues --- 0.09104 0.11018 0.12892 0.12945 0.13864 Eigenvalues --- 0.15824 0.15875 0.15932 0.15969 0.15998 Eigenvalues --- 0.16007 0.16014 0.16112 0.20492 0.21282 Eigenvalues --- 0.22001 0.22023 0.22296 0.22551 0.23201 Eigenvalues --- 0.24197 0.25164 0.27459 0.28507 0.28838 Eigenvalues --- 0.29471 0.31358 0.33793 0.34600 0.34741 Eigenvalues --- 0.34789 0.34804 0.34808 0.34812 0.34813 Eigenvalues --- 0.34814 0.34818 0.34850 0.34895 0.34932 Eigenvalues --- 0.35024 0.36404 0.38372 0.38861 0.40618 Eigenvalues --- 0.41809 0.42093 0.44115 0.53164 0.90659 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-4.29246515D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.50772 -0.60849 0.14305 -0.01856 -0.02373 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00079159 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90623 0.00001 -0.00002 0.00006 0.00005 2.90628 R2 2.86101 0.00001 -0.00000 0.00004 0.00004 2.86105 R3 2.06923 0.00000 0.00000 0.00000 0.00001 2.06924 R4 2.06924 -0.00000 -0.00000 0.00000 -0.00000 2.06924 R5 2.87687 0.00001 -0.00002 0.00005 0.00003 2.87691 R6 2.07552 -0.00000 0.00001 -0.00002 -0.00001 2.07550 R7 2.07556 -0.00002 -0.00001 -0.00003 -0.00005 2.07551 R8 2.57169 0.00000 0.00001 -0.00000 0.00000 2.57169 R9 2.28345 -0.00000 -0.00000 0.00001 0.00000 2.28345 R10 2.71848 -0.00001 -0.00001 -0.00004 -0.00005 2.71843 R11 2.87009 0.00000 -0.00000 0.00002 0.00002 2.87011 R12 2.07321 0.00000 -0.00001 0.00000 -0.00000 2.07320 R13 2.07318 0.00000 0.00002 0.00001 0.00002 2.07321 R14 2.07015 0.00000 -0.00000 -0.00000 -0.00000 2.07015 R15 2.06771 -0.00000 -0.00000 -0.00000 -0.00000 2.06771 R16 2.06770 0.00000 0.00000 0.00000 0.00000 2.06771 R17 2.64862 -0.00000 -0.00001 -0.00001 -0.00002 2.64860 R18 2.64851 0.00001 0.00001 0.00003 0.00003 2.64855 R19 2.63713 0.00001 -0.00000 0.00003 0.00003 2.63715 R20 2.05662 -0.00000 -0.00000 -0.00001 -0.00001 2.05661 R21 2.63816 -0.00001 -0.00000 -0.00003 -0.00003 2.63813 R22 2.05419 0.00000 -0.00000 0.00000 0.00000 2.05419 R23 2.63807 0.00001 0.00000 0.00002 0.00002 2.63809 R24 2.05361 0.00000 -0.00000 0.00000 -0.00000 2.05361 R25 2.63721 -0.00001 -0.00000 -0.00002 -0.00002 2.63719 R26 2.05419 -0.00000 0.00000 -0.00000 0.00000 2.05419 R27 2.05660 -0.00000 -0.00000 -0.00000 -0.00000 2.05660 A1 1.95579 0.00004 0.00004 0.00014 0.00018 1.95597 A2 1.89723 -0.00001 -0.00001 -0.00002 -0.00003 1.89719 A3 1.89720 -0.00001 0.00000 -0.00004 -0.00004 1.89716 A4 1.92913 -0.00001 -0.00003 -0.00001 -0.00004 1.92909 A5 1.92914 -0.00001 0.00001 -0.00006 -0.00006 1.92908 A6 1.85201 0.00001 -0.00001 -0.00001 -0.00002 1.85199 A7 1.95769 -0.00001 -0.00004 -0.00004 -0.00007 1.95761 A8 1.92309 0.00001 -0.00000 -0.00000 -0.00000 1.92309 A9 1.92311 -0.00000 0.00003 -0.00005 -0.00002 1.92309 A10 1.90833 0.00000 -0.00006 -0.00002 -0.00008 1.90825 A11 1.90813 0.00001 0.00006 0.00006 0.00013 1.90825 A12 1.83973 0.00000 0.00000 0.00005 0.00005 1.83979 A13 2.06055 0.00002 -0.00002 0.00006 0.00005 2.06059 A14 2.15431 -0.00001 0.00000 -0.00001 -0.00001 2.15430 A15 2.06833 -0.00001 0.00001 -0.00005 -0.00004 2.06829 A16 2.13235 0.00001 0.00000 0.00002 0.00003 2.13237 A17 1.86994 0.00000 0.00000 0.00001 0.00001 1.86995 A18 1.92065 0.00000 0.00007 -0.00003 0.00004 1.92070 A19 1.92072 0.00000 -0.00005 0.00003 -0.00001 1.92070 A20 1.93307 -0.00000 -0.00000 -0.00002 -0.00002 1.93305 A21 1.93306 -0.00000 -0.00001 0.00001 -0.00000 1.93305 A22 1.88675 0.00000 -0.00001 -0.00000 -0.00001 1.88674 A23 1.92060 0.00000 -0.00000 0.00000 -0.00000 1.92060 A24 1.93019 -0.00000 -0.00000 -0.00001 -0.00001 1.93018 A25 1.93018 0.00000 -0.00000 0.00001 0.00001 1.93018 A26 1.89559 0.00000 0.00000 0.00001 0.00001 1.89560 A27 1.89559 -0.00000 0.00000 -0.00000 0.00000 1.89560 A28 1.89081 0.00000 0.00000 -0.00000 -0.00000 1.89081 A29 2.10913 0.00002 0.00001 0.00008 0.00009 2.10922 A30 2.10938 -0.00001 -0.00000 -0.00005 -0.00005 2.10932 A31 2.06439 -0.00001 -0.00000 -0.00003 -0.00003 2.06436 A32 2.11156 0.00000 -0.00000 0.00002 0.00002 2.11158 A33 2.08289 0.00001 0.00001 0.00003 0.00005 2.08294 A34 2.08869 -0.00001 -0.00001 -0.00005 -0.00006 2.08863 A35 2.09627 0.00000 0.00001 0.00001 0.00001 2.09629 A36 2.09082 -0.00000 -0.00001 -0.00002 -0.00003 2.09080 A37 2.09607 0.00000 0.00000 0.00001 0.00001 2.09608 A38 2.08629 -0.00000 -0.00000 -0.00002 -0.00002 2.08627 A39 2.09842 0.00000 0.00000 0.00002 0.00002 2.09844 A40 2.09846 0.00000 -0.00000 0.00000 -0.00000 2.09846 A41 2.09629 0.00000 -0.00000 0.00001 0.00001 2.09630 A42 2.09611 -0.00000 0.00000 -0.00001 -0.00001 2.09610 A43 2.09077 -0.00000 0.00000 0.00000 0.00000 2.09077 A44 2.11155 0.00000 0.00001 0.00001 0.00002 2.11157 A45 2.08296 -0.00000 0.00001 -0.00000 0.00000 2.08296 A46 2.08864 -0.00000 -0.00001 -0.00001 -0.00002 2.08861 D1 -3.14140 0.00000 -0.00006 0.00002 -0.00004 -3.14144 D2 -1.01109 -0.00000 -0.00015 -0.00003 -0.00019 -1.01128 D3 1.01172 -0.00000 -0.00013 -0.00000 -0.00013 1.01159 D4 1.00448 0.00000 -0.00003 -0.00005 -0.00008 1.00439 D5 3.13478 -0.00001 -0.00013 -0.00010 -0.00024 3.13454 D6 -1.12559 -0.00000 -0.00011 -0.00007 -0.00018 -1.12577 D7 -1.00410 0.00001 -0.00002 -0.00000 -0.00002 -1.00412 D8 1.12620 -0.00000 -0.00012 -0.00006 -0.00017 1.12603 D9 -3.13417 0.00000 -0.00010 -0.00002 -0.00012 -3.13429 D10 1.55706 0.00000 0.00018 0.00008 0.00026 1.55732 D11 -1.55850 -0.00000 0.00005 -0.00003 0.00002 -1.55847 D12 -2.60706 0.00001 0.00017 0.00014 0.00031 -2.60675 D13 0.56057 0.00000 0.00004 0.00004 0.00008 0.56065 D14 -0.56197 -0.00000 0.00014 0.00008 0.00022 -0.56175 D15 2.60566 -0.00001 0.00001 -0.00002 -0.00001 2.60565 D16 -3.14155 -0.00000 0.00016 -0.00001 0.00015 -3.14140 D17 -0.00006 -0.00000 0.00027 -0.00002 0.00025 0.00020 D18 1.00294 0.00000 0.00022 0.00004 0.00026 1.00320 D19 -2.13875 0.00000 0.00034 0.00002 0.00036 -2.13839 D20 -1.00296 -0.00001 0.00022 -0.00005 0.00017 -1.00279 D21 2.13853 -0.00001 0.00033 -0.00006 0.00027 2.13880 D22 -0.00071 0.00000 0.00064 0.00002 0.00066 -0.00005 D23 3.14098 0.00000 0.00053 0.00003 0.00056 3.14154 D24 3.14110 0.00000 0.00080 0.00001 0.00081 -3.14128 D25 -1.03923 0.00000 0.00083 -0.00002 0.00081 -1.03842 D26 1.03822 0.00000 0.00084 -0.00002 0.00082 1.03903 D27 3.14156 -0.00000 0.00012 -0.00010 0.00002 3.14158 D28 -1.04731 -0.00000 0.00012 -0.00010 0.00002 -1.04728 D29 1.04725 -0.00000 0.00012 -0.00010 0.00002 1.04726 D30 1.04661 -0.00000 0.00004 -0.00006 -0.00002 1.04659 D31 3.14093 -0.00000 0.00004 -0.00006 -0.00002 3.14091 D32 -1.04770 -0.00000 0.00004 -0.00006 -0.00003 -1.04773 D33 -1.04661 0.00000 0.00006 -0.00005 0.00001 -1.04661 D34 1.04770 0.00000 0.00006 -0.00005 0.00001 1.04771 D35 -3.14093 0.00000 0.00005 -0.00005 0.00000 -3.14093 D36 -3.11290 -0.00001 -0.00013 -0.00014 -0.00027 -3.11317 D37 0.03773 -0.00001 -0.00007 -0.00022 -0.00030 0.03743 D38 0.00331 -0.00000 -0.00000 -0.00004 -0.00005 0.00327 D39 -3.12924 -0.00000 0.00005 -0.00012 -0.00007 -3.12931 D40 3.11291 0.00001 0.00013 0.00013 0.00026 3.11317 D41 -0.03769 0.00001 0.00007 0.00020 0.00027 -0.03742 D42 -0.00330 0.00000 0.00001 0.00003 0.00003 -0.00327 D43 3.12928 0.00000 -0.00006 0.00010 0.00004 3.12932 D44 -0.00064 0.00000 -0.00000 0.00003 0.00003 -0.00061 D45 -3.13549 -0.00000 0.00004 -0.00011 -0.00006 -3.13555 D46 3.13189 0.00000 -0.00006 0.00011 0.00005 3.13194 D47 -0.00296 -0.00000 -0.00002 -0.00002 -0.00004 -0.00300 D48 -0.00212 -0.00000 0.00001 -0.00001 0.00000 -0.00212 D49 -3.13691 -0.00000 0.00004 -0.00015 -0.00011 -3.13702 D50 3.13271 0.00000 -0.00004 0.00013 0.00009 3.13280 D51 -0.00209 -0.00000 -0.00000 -0.00001 -0.00002 -0.00211 D52 0.00213 0.00000 -0.00001 -0.00001 -0.00001 0.00212 D53 -3.13271 -0.00000 0.00003 -0.00012 -0.00009 -3.13280 D54 3.13692 0.00000 -0.00004 0.00014 0.00010 3.13702 D55 0.00208 0.00000 -0.00000 0.00003 0.00003 0.00211 D56 0.00061 -0.00000 -0.00000 -0.00000 -0.00001 0.00061 D57 -3.13194 0.00000 0.00006 -0.00008 -0.00002 -3.13195 D58 3.13548 0.00000 -0.00004 0.00011 0.00007 3.13555 D59 0.00293 0.00000 0.00002 0.00003 0.00006 0.00298 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003564 0.001800 NO RMS Displacement 0.000791 0.001200 YES Predicted change in Energy=-2.140320D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026993 -0.246458 -0.485490 2 6 0 0.241489 -0.891465 0.884593 3 6 0 1.728933 -1.077758 1.150083 4 8 0 2.102880 -1.640286 2.331491 5 6 0 1.143605 -2.056354 3.319441 6 6 0 1.925214 -2.630082 4.488486 7 1 0 1.236919 -2.963492 5.272805 8 1 0 2.527692 -3.484710 4.166201 9 1 0 2.596045 -1.875531 4.910240 10 1 0 0.537915 -1.199540 3.639786 11 1 0 0.469493 -2.810622 2.894860 12 8 0 2.590648 -0.752640 0.367874 13 1 0 -0.196704 -0.279105 1.684146 14 1 0 -0.264405 -1.864049 0.951265 15 6 0 -1.506750 -0.061996 -0.747200 16 6 0 -2.165781 1.110284 -0.352411 17 6 0 -3.536286 1.269327 -0.561941 18 6 0 -4.273729 0.253854 -1.173427 19 6 0 -3.629942 -0.918010 -1.574851 20 6 0 -2.259182 -1.071577 -1.362780 21 1 0 -1.762892 -1.984362 -1.686709 22 1 0 -4.193730 -1.711200 -2.059234 23 1 0 -5.340269 0.377319 -1.341414 24 1 0 -4.026760 2.188958 -0.253156 25 1 0 -1.596136 1.910163 0.116751 26 1 0 0.425395 -0.871465 -1.262486 27 1 0 0.493442 0.715996 -0.528437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537935 0.000000 3 C 2.539575 1.522393 0.000000 4 O 3.796644 2.473667 1.360882 0.000000 5 C 4.373045 2.845921 2.450790 1.438529 0.000000 6 C 5.850916 4.341171 3.686892 2.379893 1.518797 7 H 6.491357 4.953846 4.560144 3.339475 2.155746 8 H 6.216987 4.766613 3.940609 2.636005 2.161689 9 H 6.216761 4.766357 3.940445 2.636001 2.161695 10 H 4.271462 2.788165 2.762603 2.086866 1.097093 11 H 4.271792 2.788606 2.762835 2.086870 1.097094 12 O 2.799375 2.409319 1.208348 2.209440 3.536291 13 H 2.176509 1.098310 2.152011 2.749538 2.762106 14 H 2.176518 1.098315 2.152018 2.749388 2.761835 15 C 1.514001 2.531226 3.886014 4.999877 5.247801 16 C 2.536310 3.366322 4.713154 5.743730 5.870445 17 C 3.823425 4.586182 6.013515 6.974094 6.930127 18 C 4.331089 5.092582 6.572963 7.518867 7.407457 19 C 3.823471 4.586670 6.014011 6.974700 6.930849 20 C 2.536361 3.366970 4.713766 5.744446 5.871281 21 H 2.734334 3.438540 4.589353 5.586458 5.789166 22 H 4.688692 5.386024 6.766011 7.676640 7.585276 23 H 5.417804 6.141738 7.635341 8.541747 8.347871 24 H 4.688641 5.385297 6.765243 7.675676 7.584114 25 H 2.734213 3.437378 4.588196 5.585113 5.787630 26 H 1.094995 2.155034 2.749956 4.040015 4.786841 27 H 1.094995 2.155009 2.749804 4.039994 4.786941 6 7 8 9 10 6 C 0.000000 7 H 1.095477 0.000000 8 H 1.094183 1.778296 0.000000 9 H 1.094184 1.778296 1.774183 0.000000 10 H 2.165951 2.503375 3.075440 2.511358 0.000000 11 H 2.165955 2.503385 2.511351 3.075448 1.776283 12 O 4.576793 5.547865 4.679258 4.679103 3.888295 13 H 4.230124 4.705282 4.884550 4.555843 2.282847 14 H 4.230032 4.705152 4.556112 4.884240 2.883303 15 C 6.766525 7.224048 7.220333 7.220005 4.971952 16 C 7.359407 7.734150 7.972485 7.699713 5.346297 17 C 8.398820 8.645490 9.040355 8.800022 6.352080 18 C 8.877006 9.070417 9.420605 9.420142 6.959259 19 C 8.399703 8.646428 8.801368 9.040806 6.681521 20 C 7.360396 7.735183 7.701104 7.973103 5.732870 21 H 7.221642 7.641492 7.410581 7.907712 5.855015 22 H 9.008799 9.209722 9.331607 9.731476 7.424896 23 H 9.788741 9.907993 10.351517 10.351019 7.864597 24 H 9.007347 9.208165 9.730470 9.329645 6.890077 25 H 7.219820 7.639608 7.906242 7.408333 5.161027 26 H 6.198054 6.909789 6.381171 6.619851 4.914526 27 H 6.198042 6.909834 6.619950 6.380922 4.587519 11 12 13 14 15 11 H 0.000000 12 O 3.888476 0.000000 13 H 2.884133 3.118676 0.000000 14 H 2.283017 3.118799 1.747497 0.000000 15 C 4.972432 4.302215 2.770344 2.770487 0.000000 16 C 5.732621 5.158771 3.155191 3.763171 1.401578 17 C 6.681446 6.518606 4.312233 4.776300 2.434288 18 C 6.959894 7.106920 5.007185 5.007445 2.817375 19 C 6.353397 6.518993 4.776650 4.313130 2.434278 20 C 5.347658 5.159238 3.763721 3.156256 1.401551 21 H 5.163044 4.969080 4.089439 3.036255 2.154942 22 H 6.891838 7.268939 5.660390 4.952379 3.414845 23 H 7.865260 8.191332 6.003430 6.003707 3.904095 24 H 7.424425 7.268340 4.951141 5.659753 3.414868 25 H 5.854103 4.968174 3.034474 4.088349 2.154952 26 H 4.587571 2.713027 3.069290 2.522250 2.157300 27 H 4.914934 2.712663 2.522311 3.069281 2.157290 16 17 18 19 20 16 C 0.000000 17 C 1.395522 0.000000 18 C 2.418880 1.396038 0.000000 19 C 2.784260 2.412303 1.396019 0.000000 20 C 2.406260 2.784272 2.418888 1.395542 0.000000 21 H 3.394039 3.872534 3.402554 2.153020 1.088306 22 H 3.871252 3.399656 2.156964 1.087030 2.153286 23 H 3.404811 2.158150 1.086725 2.158145 3.404828 24 H 2.153284 1.087030 2.156970 3.399646 3.871264 25 H 1.088309 2.153015 3.402561 3.872525 3.394028 26 H 3.386703 4.557266 4.832809 4.067615 2.693893 27 H 2.694051 4.067677 4.832753 4.557110 3.386516 21 22 23 24 25 21 H 0.000000 22 H 2.474342 0.000000 23 H 4.300511 2.488319 0.000000 24 H 4.959513 4.301282 2.488303 0.000000 25 H 4.295067 4.959504 4.300511 2.474366 0.000000 26 H 2.491406 4.761961 5.899879 5.496055 3.704908 27 H 3.704668 5.495835 5.899815 4.762102 2.491714 26 27 26 H 0.000000 27 H 1.750284 0.000000 Stoichiometry C11H14O2 Framework group C1[X(C11H14O2)] Deg. of freedom 75 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 0.451801 1.209942 -0.000193 2 6 0 -0.741717 0.240015 0.000012 3 6 0 -2.076600 0.971977 -0.000342 4 8 0 -3.215348 0.226825 0.000033 5 6 0 -3.189663 -1.211475 0.000678 6 6 0 -4.632783 -1.684920 0.000490 7 1 0 -4.668708 -2.779807 0.000957 8 1 0 -5.158293 -1.317934 0.887281 9 1 0 -5.157816 -1.318705 -0.886902 10 1 0 -2.659939 -1.578562 -0.887156 11 1 0 -2.660422 -1.577778 0.889127 12 8 0 -2.175499 2.176271 -0.000937 13 1 0 -0.690755 -0.423782 -0.873521 14 1 0 -0.690911 -0.423236 0.873976 15 6 0 1.778124 0.479827 -0.000061 16 6 0 2.399906 0.118789 -1.203165 17 6 0 3.605654 -0.583809 -1.206116 18 6 0 4.212744 -0.937997 0.000083 19 6 0 3.606467 -0.582169 1.206186 20 6 0 2.400699 0.120435 1.203095 21 1 0 1.938906 0.402068 2.147467 22 1 0 4.075344 -0.846126 2.150705 23 1 0 5.153842 -1.481417 0.000129 24 1 0 4.073914 -0.849065 -2.150576 25 1 0 1.937463 0.399157 -2.147599 26 1 0 0.373188 1.863560 0.874803 27 1 0 0.373163 1.863165 -0.875481 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6785843 0.3088052 0.2890241 Standard basis: 6-31G(d) (6D, 7F) There are 223 symmetry adapted cartesian basis functions of A symmetry. There are 223 symmetry adapted basis functions of A symmetry. 223 basis functions, 420 primitive gaussians, 223 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 736.0181610213 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 223 RedAO= T EigKep= 4.66D-04 NBF= 223 NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 223 Initial guess from the checkpoint file: "/scratch/webmo-5066/608903/Gau-4793.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000142 0.000013 0.000013 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -578.060113178 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0095 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 -0.000001194 0.000000096 -0.000000375 2 6 -0.000001207 -0.000006946 -0.000000134 3 6 0.000003060 -0.000000839 0.000000510 4 8 0.000001798 0.000001522 -0.000002556 5 6 -0.000000026 0.000003229 -0.000000196 6 6 -0.000001189 -0.000001362 0.000001014 7 1 -0.000000327 -0.000000320 0.000000117 8 1 -0.000000065 -0.000000067 0.000000053 9 1 -0.000000774 0.000000224 -0.000000616 10 1 -0.000000816 -0.000000959 0.000002105 11 1 -0.000000155 -0.000000756 0.000000098 12 8 -0.000003218 -0.000000503 0.000000190 13 1 0.000000932 0.000000414 0.000000519 14 1 0.000001129 0.000003330 -0.000000154 15 6 0.000002549 0.000009889 0.000007262 16 6 0.000005115 -0.000004530 -0.000003067 17 6 -0.000004589 -0.000003084 -0.000001566 18 6 -0.000000497 0.000004851 0.000003327 19 6 0.000005916 -0.000003529 -0.000000461 20 6 -0.000005416 -0.000001555 -0.000002715 21 1 -0.000000138 -0.000000318 -0.000000226 22 1 0.000000062 0.000000426 -0.000000788 23 1 0.000000432 -0.000000156 -0.000001517 24 1 0.000001638 0.000000857 -0.000000610 25 1 -0.000002496 0.000000668 -0.000000484 26 1 -0.000000576 -0.000000899 0.000000305 27 1 0.000000054 0.000000316 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009889 RMS 0.000002494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007543 RMS 0.000001752 Search for a local minimum. Step number 27 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 DE= -2.34D-08 DEPred=-2.14D-08 R= 1.09D+00 Trust test= 1.09D+00 RLast= 2.00D-03 DXMaxT set to 2.06D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 ITU= 0 1 1 -1 1 1 0 Eigenvalues --- 0.00102 0.00130 0.00237 0.00243 0.00529 Eigenvalues --- 0.00660 0.01574 0.01739 0.01764 0.01765 Eigenvalues --- 0.01766 0.01779 0.01824 0.01900 0.01959 Eigenvalues --- 0.03912 0.04061 0.04998 0.05180 0.05320 Eigenvalues --- 0.05451 0.05524 0.05573 0.05900 0.08712 Eigenvalues --- 0.09099 0.10985 0.12860 0.12899 0.13878 Eigenvalues --- 0.15536 0.15857 0.15895 0.15960 0.15997 Eigenvalues --- 0.16006 0.16033 0.16106 0.19956 0.20690 Eigenvalues --- 0.21808 0.22003 0.22245 0.22308 0.23032 Eigenvalues --- 0.23817 0.24829 0.26820 0.28512 0.28923 Eigenvalues --- 0.29268 0.31536 0.33788 0.34587 0.34741 Eigenvalues --- 0.34784 0.34798 0.34808 0.34812 0.34813 Eigenvalues --- 0.34816 0.34818 0.34843 0.34870 0.34906 Eigenvalues --- 0.35014 0.36292 0.38368 0.38764 0.40126 Eigenvalues --- 0.41801 0.42067 0.44131 0.52902 0.90684 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.86800544D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.96889 0.03111 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00024056 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90628 0.00000 -0.00000 0.00001 0.00000 2.90628 R2 2.86105 -0.00000 -0.00000 -0.00001 -0.00001 2.86104 R3 2.06924 0.00000 -0.00000 0.00000 0.00000 2.06924 R4 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R5 2.87691 -0.00000 -0.00000 0.00000 0.00000 2.87691 R6 2.07550 0.00000 0.00000 -0.00000 -0.00000 2.07550 R7 2.07551 -0.00000 0.00000 -0.00001 -0.00001 2.07550 R8 2.57169 -0.00000 -0.00000 -0.00000 -0.00000 2.57169 R9 2.28345 -0.00000 -0.00000 -0.00000 -0.00000 2.28344 R10 2.71843 0.00000 0.00000 -0.00000 0.00000 2.71843 R11 2.87011 -0.00000 -0.00000 0.00000 0.00000 2.87011 R12 2.07320 0.00000 0.00000 0.00000 0.00000 2.07321 R13 2.07321 0.00000 -0.00000 0.00000 0.00000 2.07321 R14 2.07015 0.00000 0.00000 -0.00000 -0.00000 2.07015 R15 2.06771 0.00000 0.00000 0.00000 0.00000 2.06771 R16 2.06771 -0.00000 -0.00000 -0.00000 -0.00000 2.06771 R17 2.64860 -0.00000 0.00000 -0.00002 -0.00002 2.64858 R18 2.64855 0.00000 -0.00000 0.00002 0.00002 2.64856 R19 2.63715 0.00000 -0.00000 0.00001 0.00001 2.63716 R20 2.05661 -0.00000 0.00000 -0.00000 -0.00000 2.05660 R21 2.63813 -0.00000 0.00000 -0.00001 -0.00001 2.63812 R22 2.05419 -0.00000 -0.00000 -0.00000 -0.00000 2.05419 R23 2.63809 0.00000 -0.00000 0.00001 0.00001 2.63810 R24 2.05361 -0.00000 0.00000 -0.00000 -0.00000 2.05361 R25 2.63719 -0.00000 0.00000 -0.00002 -0.00002 2.63718 R26 2.05419 0.00000 -0.00000 0.00000 0.00000 2.05419 R27 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 A1 1.95597 0.00001 -0.00001 0.00004 0.00004 1.95601 A2 1.89719 -0.00000 0.00000 -0.00002 -0.00002 1.89717 A3 1.89716 -0.00000 0.00000 0.00000 0.00001 1.89717 A4 1.92909 -0.00000 0.00000 -0.00002 -0.00002 1.92908 A5 1.92908 -0.00000 0.00000 -0.00001 -0.00001 1.92907 A6 1.85199 0.00000 0.00000 0.00000 0.00000 1.85199 A7 1.95761 -0.00001 0.00000 -0.00003 -0.00003 1.95758 A8 1.92309 0.00000 0.00000 0.00001 0.00001 1.92309 A9 1.92309 0.00000 0.00000 0.00000 0.00000 1.92310 A10 1.90825 0.00000 0.00000 0.00000 0.00001 1.90825 A11 1.90825 0.00000 -0.00000 0.00001 0.00001 1.90826 A12 1.83979 -0.00000 -0.00000 0.00001 0.00001 1.83980 A13 2.06059 0.00000 -0.00000 0.00001 0.00001 2.06060 A14 2.15430 -0.00000 0.00000 -0.00001 -0.00001 2.15428 A15 2.06829 0.00000 0.00000 0.00000 0.00000 2.06830 A16 2.13237 -0.00000 -0.00000 0.00000 0.00000 2.13238 A17 1.86995 0.00000 -0.00000 0.00000 0.00000 1.86995 A18 1.92070 0.00000 -0.00000 0.00002 0.00002 1.92072 A19 1.92070 -0.00000 0.00000 0.00000 0.00000 1.92070 A20 1.93305 -0.00000 0.00000 -0.00001 -0.00001 1.93304 A21 1.93305 -0.00000 0.00000 -0.00001 -0.00001 1.93304 A22 1.88674 0.00000 0.00000 -0.00000 -0.00000 1.88674 A23 1.92060 0.00000 0.00000 0.00000 0.00000 1.92060 A24 1.93018 0.00000 0.00000 0.00000 0.00000 1.93018 A25 1.93018 -0.00000 -0.00000 -0.00001 -0.00001 1.93017 A26 1.89560 -0.00000 -0.00000 0.00000 0.00000 1.89560 A27 1.89560 0.00000 -0.00000 0.00000 0.00000 1.89560 A28 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A29 2.10922 0.00001 -0.00000 0.00004 0.00004 2.10926 A30 2.10932 -0.00001 0.00000 -0.00003 -0.00003 2.10930 A31 2.06436 -0.00000 0.00000 -0.00001 -0.00001 2.06435 A32 2.11158 0.00000 -0.00000 0.00000 0.00000 2.11158 A33 2.08294 0.00000 -0.00000 0.00002 0.00002 2.08295 A34 2.08863 -0.00000 0.00000 -0.00002 -0.00002 2.08861 A35 2.09629 0.00000 -0.00000 0.00001 0.00001 2.09629 A36 2.09080 -0.00000 0.00000 -0.00002 -0.00002 2.09078 A37 2.09608 0.00000 -0.00000 0.00001 0.00001 2.09609 A38 2.08627 -0.00000 0.00000 -0.00001 -0.00001 2.08627 A39 2.09844 0.00000 -0.00000 0.00001 0.00001 2.09845 A40 2.09846 -0.00000 0.00000 -0.00000 -0.00000 2.09845 A41 2.09630 -0.00000 -0.00000 -0.00000 -0.00000 2.09629 A42 2.09610 -0.00000 0.00000 -0.00000 -0.00000 2.09610 A43 2.09077 0.00000 -0.00000 0.00000 0.00000 2.09078 A44 2.11157 0.00000 -0.00000 0.00001 0.00001 2.11158 A45 2.08296 -0.00000 -0.00000 0.00000 0.00000 2.08296 A46 2.08861 -0.00000 0.00000 -0.00001 -0.00001 2.08861 D1 -3.14144 -0.00000 0.00000 -0.00012 -0.00012 -3.14155 D2 -1.01128 -0.00000 0.00001 -0.00013 -0.00013 -1.01141 D3 1.01159 -0.00000 0.00000 -0.00011 -0.00011 1.01148 D4 1.00439 0.00000 0.00000 -0.00011 -0.00010 1.00429 D5 3.13454 -0.00000 0.00001 -0.00012 -0.00011 3.13443 D6 -1.12577 0.00000 0.00001 -0.00010 -0.00009 -1.12586 D7 -1.00412 0.00000 0.00000 -0.00010 -0.00010 -1.00422 D8 1.12603 -0.00000 0.00001 -0.00011 -0.00011 1.12593 D9 -3.13429 0.00000 0.00000 -0.00009 -0.00008 -3.13437 D10 1.55732 0.00000 -0.00001 0.00036 0.00035 1.55767 D11 -1.55847 0.00000 -0.00000 0.00026 0.00025 -1.55822 D12 -2.60675 0.00000 -0.00001 0.00034 0.00034 -2.60641 D13 0.56065 -0.00000 -0.00000 0.00024 0.00024 0.56089 D14 -0.56175 0.00000 -0.00001 0.00033 0.00032 -0.56143 D15 2.60565 -0.00000 0.00000 0.00022 0.00023 2.60587 D16 -3.14140 -0.00000 -0.00000 -0.00018 -0.00019 -3.14158 D17 0.00020 -0.00000 -0.00001 -0.00017 -0.00018 0.00002 D18 1.00320 0.00000 -0.00001 -0.00017 -0.00018 1.00302 D19 -2.13839 0.00000 -0.00001 -0.00016 -0.00017 -2.13856 D20 -1.00279 -0.00000 -0.00001 -0.00019 -0.00020 -1.00299 D21 2.13880 -0.00000 -0.00001 -0.00018 -0.00019 2.13861 D22 -0.00005 0.00000 -0.00002 0.00013 0.00011 0.00006 D23 3.14154 0.00000 -0.00002 0.00012 0.00010 -3.14154 D24 -3.14128 -0.00000 -0.00003 -0.00018 -0.00020 -3.14148 D25 -1.03842 -0.00000 -0.00003 -0.00017 -0.00020 -1.03862 D26 1.03903 0.00000 -0.00003 -0.00016 -0.00019 1.03884 D27 3.14158 0.00000 -0.00000 0.00003 0.00003 -3.14158 D28 -1.04728 0.00000 -0.00000 0.00003 0.00003 -1.04725 D29 1.04726 0.00000 -0.00000 0.00003 0.00003 1.04729 D30 1.04659 -0.00000 0.00000 0.00001 0.00001 1.04660 D31 3.14091 -0.00000 0.00000 0.00001 0.00001 3.14092 D32 -1.04773 -0.00000 0.00000 0.00001 0.00001 -1.04772 D33 -1.04661 0.00000 -0.00000 0.00002 0.00002 -1.04658 D34 1.04771 0.00000 -0.00000 0.00003 0.00003 1.04774 D35 -3.14093 0.00000 -0.00000 0.00002 0.00002 -3.14090 D36 -3.11317 -0.00000 0.00001 -0.00010 -0.00009 -3.11326 D37 0.03743 -0.00000 0.00001 -0.00008 -0.00007 0.03736 D38 0.00327 0.00000 0.00000 0.00000 0.00000 0.00327 D39 -3.12931 0.00000 0.00000 0.00002 0.00003 -3.12929 D40 3.11317 0.00000 -0.00001 0.00010 0.00009 3.11327 D41 -0.03742 0.00000 -0.00001 0.00007 0.00006 -0.03736 D42 -0.00327 -0.00000 -0.00000 0.00000 0.00000 -0.00327 D43 3.12932 -0.00000 -0.00000 -0.00003 -0.00003 3.12929 D44 -0.00061 -0.00000 -0.00000 -0.00001 -0.00001 -0.00062 D45 -3.13555 0.00000 0.00000 0.00004 0.00004 -3.13551 D46 3.13194 -0.00000 -0.00000 -0.00003 -0.00003 3.13191 D47 -0.00300 0.00000 0.00000 0.00002 0.00002 -0.00298 D48 -0.00212 -0.00000 -0.00000 0.00001 0.00001 -0.00210 D49 -3.13702 0.00000 0.00000 0.00005 0.00005 -3.13697 D50 3.13280 -0.00000 -0.00000 -0.00004 -0.00004 3.13276 D51 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00210 D52 0.00212 0.00000 0.00000 -0.00001 -0.00001 0.00211 D53 -3.13280 0.00000 0.00000 0.00003 0.00003 -3.13277 D54 3.13702 -0.00000 -0.00000 -0.00005 -0.00005 3.13697 D55 0.00211 -0.00000 -0.00000 -0.00001 -0.00001 0.00210 D56 0.00061 -0.00000 0.00000 0.00000 0.00000 0.00061 D57 -3.13195 0.00000 0.00000 0.00004 0.00004 -3.13192 D58 3.13555 -0.00000 -0.00000 -0.00004 -0.00004 3.13551 D59 0.00298 -0.00000 -0.00000 -0.00000 -0.00001 0.00298 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001090 0.001800 YES RMS Displacement 0.000241 0.001200 YES Predicted change in Energy=-2.264944D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5379 -DE/DX = 0.0 ! ! R2 R(1,15) 1.514 -DE/DX = 0.0 ! ! R3 R(1,26) 1.095 -DE/DX = 0.0 ! ! R4 R(1,27) 1.095 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5224 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0983 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0983 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3609 -DE/DX = 0.0 ! ! R9 R(3,12) 1.2083 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4385 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5188 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0971 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0971 -DE/DX = 0.0 ! ! R14 R(6,7) 1.0955 -DE/DX = 0.0 ! ! R15 R(6,8) 1.0942 -DE/DX = 0.0 ! ! R16 R(6,9) 1.0942 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4016 -DE/DX = 0.0 ! ! R18 R(15,20) 1.4016 -DE/DX = 0.0 ! ! R19 R(16,17) 1.3955 -DE/DX = 0.0 ! ! R20 R(16,25) 1.0883 -DE/DX = 0.0 ! ! R21 R(17,18) 1.396 -DE/DX = 0.0 ! ! R22 R(17,24) 1.087 -DE/DX = 0.0 ! ! R23 R(18,19) 1.396 -DE/DX = 0.0 ! ! R24 R(18,23) 1.0867 -DE/DX = 0.0 ! ! R25 R(19,20) 1.3955 -DE/DX = 0.0 ! ! R26 R(19,22) 1.087 -DE/DX = 0.0 ! ! R27 R(20,21) 1.0883 -DE/DX = 0.0 ! ! A1 A(2,1,15) 112.0686 -DE/DX = 0.0 ! ! A2 A(2,1,26) 108.7012 -DE/DX = 0.0 ! ! A3 A(2,1,27) 108.6993 -DE/DX = 0.0 ! ! A4 A(15,1,26) 110.529 -DE/DX = 0.0 ! ! A5 A(15,1,27) 110.5281 -DE/DX = 0.0 ! ! A6 A(26,1,27) 106.1114 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.1631 -DE/DX = 0.0 ! ! A8 A(1,2,13) 110.1847 -DE/DX = 0.0 ! ! A9 A(1,2,14) 110.1852 -DE/DX = 0.0 ! ! A10 A(3,2,13) 109.3346 -DE/DX = 0.0 ! ! A11 A(3,2,14) 109.3349 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.4121 -DE/DX = 0.0 ! ! A13 A(2,3,4) 118.0634 -DE/DX = 0.0 ! ! A14 A(2,3,12) 123.4322 -DE/DX = 0.0 ! ! A15 A(4,3,12) 118.5044 -DE/DX = 0.0 ! ! A16 A(3,4,5) 122.1761 -DE/DX = 0.0 ! ! A17 A(4,5,6) 107.1401 -DE/DX = 0.0 ! ! A18 A(4,5,10) 110.0479 -DE/DX = 0.0 ! ! A19 A(4,5,11) 110.0481 -DE/DX = 0.0 ! ! A20 A(6,5,10) 110.7556 -DE/DX = 0.0 ! ! A21 A(6,5,11) 110.7559 -DE/DX = 0.0 ! ! A22 A(10,5,11) 108.1021 -DE/DX = 0.0 ! ! A23 A(5,6,7) 110.0425 -DE/DX = 0.0 ! ! A24 A(5,6,8) 110.591 -DE/DX = 0.0 ! ! A25 A(5,6,9) 110.5913 -DE/DX = 0.0 ! ! A26 A(7,6,8) 108.6098 -DE/DX = 0.0 ! ! A27 A(7,6,9) 108.6098 -DE/DX = 0.0 ! ! A28 A(8,6,9) 108.3354 -DE/DX = 0.0 ! ! A29 A(1,15,16) 120.8495 -DE/DX = 0.0 ! ! A30 A(1,15,20) 120.8554 -DE/DX = 0.0 ! ! A31 A(16,15,20) 118.2791 -DE/DX = 0.0 ! ! A32 A(15,16,17) 120.9846 -DE/DX = 0.0 ! ! A33 A(15,16,25) 119.3435 -DE/DX = 0.0 ! ! A34 A(17,16,25) 119.6699 -DE/DX = 0.0 ! ! A35 A(16,17,18) 120.1083 -DE/DX = 0.0 ! ! A36 A(16,17,24) 119.794 -DE/DX = 0.0 ! ! A37 A(18,17,24) 120.0966 -DE/DX = 0.0 ! ! A38 A(17,18,19) 119.5346 -DE/DX = 0.0 ! ! A39 A(17,18,23) 120.2316 -DE/DX = 0.0 ! ! A40 A(19,18,23) 120.2327 -DE/DX = 0.0 ! ! A41 A(18,19,20) 120.1089 -DE/DX = 0.0 ! ! A42 A(18,19,22) 120.0976 -DE/DX = 0.0 ! ! A43 A(20,19,22) 119.7924 -DE/DX = 0.0 ! ! A44 A(15,20,19) 120.9841 -DE/DX = 0.0 ! ! A45 A(15,20,21) 119.345 -DE/DX = 0.0 ! ! A46 A(19,20,21) 119.6688 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -179.991 -DE/DX = 0.0 ! ! D2 D(15,1,2,13) -57.9422 -DE/DX = 0.0 ! ! D3 D(15,1,2,14) 57.9596 -DE/DX = 0.0 ! ! D4 D(26,1,2,3) 57.5474 -DE/DX = 0.0 ! ! D5 D(26,1,2,13) 179.5962 -DE/DX = 0.0 ! ! D6 D(26,1,2,14) -64.502 -DE/DX = 0.0 ! ! D7 D(27,1,2,3) -57.5319 -DE/DX = 0.0 ! ! D8 D(27,1,2,13) 64.5168 -DE/DX = 0.0 ! ! D9 D(27,1,2,14) -179.5813 -DE/DX = 0.0 ! ! D10 D(2,1,15,16) 89.2277 -DE/DX = 0.0 ! ! D11 D(2,1,15,20) -89.294 -DE/DX = 0.0 ! ! D12 D(26,1,15,16) -149.3556 -DE/DX = 0.0 ! ! D13 D(26,1,15,20) 32.1226 -DE/DX = 0.0 ! ! D14 D(27,1,15,16) -32.1858 -DE/DX = 0.0 ! ! D15 D(27,1,15,20) 149.2925 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -179.9887 -DE/DX = 0.0 ! ! D17 D(1,2,3,12) 0.0113 -DE/DX = 0.0 ! ! D18 D(13,2,3,4) 57.4793 -DE/DX = 0.0 ! ! D19 D(13,2,3,12) -122.5207 -DE/DX = 0.0 ! ! D20 D(14,2,3,4) -57.4559 -DE/DX = 0.0 ! ! D21 D(14,2,3,12) 122.5441 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0031 -DE/DX = 0.0 ! ! D23 D(12,3,4,5) -180.0031 -DE/DX = 0.0 ! ! D24 D(3,4,5,6) -179.9822 -DE/DX = 0.0 ! ! D25 D(3,4,5,10) -59.4969 -DE/DX = 0.0 ! ! D26 D(3,4,5,11) 59.5321 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) -180.0005 -DE/DX = 0.0 ! ! D28 D(4,5,6,8) -60.005 -DE/DX = 0.0 ! ! D29 D(4,5,6,9) 60.0037 -DE/DX = 0.0 ! ! D30 D(10,5,6,7) 59.9654 -DE/DX = 0.0 ! ! D31 D(10,5,6,8) 179.961 -DE/DX = 0.0 ! ! D32 D(10,5,6,9) -60.0304 -DE/DX = 0.0 ! ! D33 D(11,5,6,7) -59.9661 -DE/DX = 0.0 ! ! D34 D(11,5,6,8) 60.0295 -DE/DX = 0.0 ! ! D35 D(11,5,6,9) -179.9619 -DE/DX = 0.0 ! ! D36 D(1,15,16,17) -178.3717 -DE/DX = 0.0 ! ! D37 D(1,15,16,25) 2.1446 -DE/DX = 0.0 ! ! D38 D(20,15,16,17) 0.1873 -DE/DX = 0.0 ! ! D39 D(20,15,16,25) -179.2965 -DE/DX = 0.0 ! ! D40 D(1,15,20,19) 178.3716 -DE/DX = 0.0 ! ! D41 D(1,15,20,21) -2.144 -DE/DX = 0.0 ! ! D42 D(16,15,20,19) -0.1872 -DE/DX = 0.0 ! ! D43 D(16,15,20,21) 179.2971 -DE/DX = 0.0 ! ! D44 D(15,16,17,18) -0.035 -DE/DX = 0.0 ! ! D45 D(15,16,17,24) -179.6537 -DE/DX = 0.0 ! ! D46 D(25,16,17,18) 179.4471 -DE/DX = 0.0 ! ! D47 D(25,16,17,24) -0.1716 -DE/DX = 0.0 ! ! D48 D(16,17,18,19) -0.1213 -DE/DX = 0.0 ! ! D49 D(16,17,18,23) -179.7382 -DE/DX = 0.0 ! ! D50 D(24,17,18,19) 179.4962 -DE/DX = 0.0 ! ! D51 D(24,17,18,23) -0.1207 -DE/DX = 0.0 ! ! D52 D(17,18,19,20) 0.1213 -DE/DX = 0.0 ! ! D53 D(17,18,19,22) -179.4961 -DE/DX = 0.0 ! ! D54 D(23,18,19,20) 179.7382 -DE/DX = 0.0 ! ! D55 D(23,18,19,22) 0.1208 -DE/DX = 0.0 ! ! D56 D(18,19,20,15) 0.0349 -DE/DX = 0.0 ! ! D57 D(18,19,20,21) -179.4477 -DE/DX = 0.0 ! ! D58 D(22,19,20,15) 179.6536 -DE/DX = 0.0 ! ! D59 D(22,19,20,21) 0.1709 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026993 -0.246458 -0.485490 2 6 0 0.241489 -0.891465 0.884593 3 6 0 1.728933 -1.077758 1.150083 4 8 0 2.102880 -1.640286 2.331491 5 6 0 1.143605 -2.056354 3.319441 6 6 0 1.925214 -2.630082 4.488486 7 1 0 1.236919 -2.963492 5.272805 8 1 0 2.527692 -3.484710 4.166201 9 1 0 2.596045 -1.875531 4.910240 10 1 0 0.537915 -1.199540 3.639786 11 1 0 0.469493 -2.810622 2.894860 12 8 0 2.590648 -0.752640 0.367874 13 1 0 -0.196704 -0.279105 1.684146 14 1 0 -0.264405 -1.864049 0.951265 15 6 0 -1.506750 -0.061996 -0.747200 16 6 0 -2.165781 1.110284 -0.352411 17 6 0 -3.536286 1.269327 -0.561941 18 6 0 -4.273729 0.253854 -1.173427 19 6 0 -3.629942 -0.918010 -1.574851 20 6 0 -2.259182 -1.071577 -1.362780 21 1 0 -1.762892 -1.984362 -1.686709 22 1 0 -4.193730 -1.711200 -2.059234 23 1 0 -5.340269 0.377319 -1.341414 24 1 0 -4.026760 2.188958 -0.253156 25 1 0 -1.596136 1.910163 0.116751 26 1 0 0.425395 -0.871465 -1.262486 27 1 0 0.493442 0.715996 -0.528437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537935 0.000000 3 C 2.539575 1.522393 0.000000 4 O 3.796644 2.473667 1.360882 0.000000 5 C 4.373045 2.845921 2.450790 1.438529 0.000000 6 C 5.850916 4.341171 3.686892 2.379893 1.518797 7 H 6.491357 4.953846 4.560144 3.339475 2.155746 8 H 6.216987 4.766613 3.940609 2.636005 2.161689 9 H 6.216761 4.766357 3.940445 2.636001 2.161695 10 H 4.271462 2.788165 2.762603 2.086866 1.097093 11 H 4.271792 2.788606 2.762835 2.086870 1.097094 12 O 2.799375 2.409319 1.208348 2.209440 3.536291 13 H 2.176509 1.098310 2.152011 2.749538 2.762106 14 H 2.176518 1.098315 2.152018 2.749388 2.761835 15 C 1.514001 2.531226 3.886014 4.999877 5.247801 16 C 2.536310 3.366322 4.713154 5.743730 5.870445 17 C 3.823425 4.586182 6.013515 6.974094 6.930127 18 C 4.331089 5.092582 6.572963 7.518867 7.407457 19 C 3.823471 4.586670 6.014011 6.974700 6.930849 20 C 2.536361 3.366970 4.713766 5.744446 5.871281 21 H 2.734334 3.438540 4.589353 5.586458 5.789166 22 H 4.688692 5.386024 6.766011 7.676640 7.585276 23 H 5.417804 6.141738 7.635341 8.541747 8.347871 24 H 4.688641 5.385297 6.765243 7.675676 7.584114 25 H 2.734213 3.437378 4.588196 5.585113 5.787630 26 H 1.094995 2.155034 2.749956 4.040015 4.786841 27 H 1.094995 2.155009 2.749804 4.039994 4.786941 6 7 8 9 10 6 C 0.000000 7 H 1.095477 0.000000 8 H 1.094183 1.778296 0.000000 9 H 1.094184 1.778296 1.774183 0.000000 10 H 2.165951 2.503375 3.075440 2.511358 0.000000 11 H 2.165955 2.503385 2.511351 3.075448 1.776283 12 O 4.576793 5.547865 4.679258 4.679103 3.888295 13 H 4.230124 4.705282 4.884550 4.555843 2.282847 14 H 4.230032 4.705152 4.556112 4.884240 2.883303 15 C 6.766525 7.224048 7.220333 7.220005 4.971952 16 C 7.359407 7.734150 7.972485 7.699713 5.346297 17 C 8.398820 8.645490 9.040355 8.800022 6.352080 18 C 8.877006 9.070417 9.420605 9.420142 6.959259 19 C 8.399703 8.646428 8.801368 9.040806 6.681521 20 C 7.360396 7.735183 7.701104 7.973103 5.732870 21 H 7.221642 7.641492 7.410581 7.907712 5.855015 22 H 9.008799 9.209722 9.331607 9.731476 7.424896 23 H 9.788741 9.907993 10.351517 10.351019 7.864597 24 H 9.007347 9.208165 9.730470 9.329645 6.890077 25 H 7.219820 7.639608 7.906242 7.408333 5.161027 26 H 6.198054 6.909789 6.381171 6.619851 4.914526 27 H 6.198042 6.909834 6.619950 6.380922 4.587519 11 12 13 14 15 11 H 0.000000 12 O 3.888476 0.000000 13 H 2.884133 3.118676 0.000000 14 H 2.283017 3.118799 1.747497 0.000000 15 C 4.972432 4.302215 2.770344 2.770487 0.000000 16 C 5.732621 5.158771 3.155191 3.763171 1.401578 17 C 6.681446 6.518606 4.312233 4.776300 2.434288 18 C 6.959894 7.106920 5.007185 5.007445 2.817375 19 C 6.353397 6.518993 4.776650 4.313130 2.434278 20 C 5.347658 5.159238 3.763721 3.156256 1.401551 21 H 5.163044 4.969080 4.089439 3.036255 2.154942 22 H 6.891838 7.268939 5.660390 4.952379 3.414845 23 H 7.865260 8.191332 6.003430 6.003707 3.904095 24 H 7.424425 7.268340 4.951141 5.659753 3.414868 25 H 5.854103 4.968174 3.034474 4.088349 2.154952 26 H 4.587571 2.713027 3.069290 2.522250 2.157300 27 H 4.914934 2.712663 2.522311 3.069281 2.157290 16 17 18 19 20 16 C 0.000000 17 C 1.395522 0.000000 18 C 2.418880 1.396038 0.000000 19 C 2.784260 2.412303 1.396019 0.000000 20 C 2.406260 2.784272 2.418888 1.395542 0.000000 21 H 3.394039 3.872534 3.402554 2.153020 1.088306 22 H 3.871252 3.399656 2.156964 1.087030 2.153286 23 H 3.404811 2.158150 1.086725 2.158145 3.404828 24 H 2.153284 1.087030 2.156970 3.399646 3.871264 25 H 1.088309 2.153015 3.402561 3.872525 3.394028 26 H 3.386703 4.557266 4.832809 4.067615 2.693893 27 H 2.694051 4.067677 4.832753 4.557110 3.386516 21 22 23 24 25 21 H 0.000000 22 H 2.474342 0.000000 23 H 4.300511 2.488319 0.000000 24 H 4.959513 4.301282 2.488303 0.000000 25 H 4.295067 4.959504 4.300511 2.474366 0.000000 26 H 2.491406 4.761961 5.899879 5.496055 3.704908 27 H 3.704668 5.495835 5.899815 4.762102 2.491714 26 27 26 H 0.000000 27 H 1.750284 0.000000 Stoichiometry C11H14O2 Framework group C1[X(C11H14O2)] Deg. of freedom 75 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 0.451801 1.209942 -0.000193 2 6 0 -0.741717 0.240015 0.000012 3 6 0 -2.076600 0.971977 -0.000342 4 8 0 -3.215348 0.226825 0.000033 5 6 0 -3.189663 -1.211475 0.000678 6 6 0 -4.632783 -1.684920 0.000490 7 1 0 -4.668708 -2.779807 0.000957 8 1 0 -5.158293 -1.317934 0.887281 9 1 0 -5.157816 -1.318705 -0.886902 10 1 0 -2.659939 -1.578562 -0.887156 11 1 0 -2.660422 -1.577778 0.889127 12 8 0 -2.175499 2.176271 -0.000937 13 1 0 -0.690755 -0.423782 -0.873521 14 1 0 -0.690911 -0.423236 0.873976 15 6 0 1.778124 0.479827 -0.000061 16 6 0 2.399906 0.118789 -1.203165 17 6 0 3.605654 -0.583809 -1.206116 18 6 0 4.212744 -0.937997 0.000083 19 6 0 3.606467 -0.582169 1.206186 20 6 0 2.400699 0.120435 1.203095 21 1 0 1.938906 0.402068 2.147467 22 1 0 4.075344 -0.846126 2.150705 23 1 0 5.153842 -1.481417 0.000129 24 1 0 4.073914 -0.849065 -2.150576 25 1 0 1.937463 0.399157 -2.147599 26 1 0 0.373188 1.863560 0.874803 27 1 0 0.373163 1.863165 -0.875481 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6785843 0.3088052 0.2890241 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18550 -19.12713 -10.31243 -10.25592 -10.20795 Alpha occ. eigenvalues -- -10.19674 -10.19193 -10.19141 -10.19069 -10.19059 Alpha occ. eigenvalues -- -10.18914 -10.18873 -10.18871 -1.09142 -1.01153 Alpha occ. eigenvalues -- -0.85592 -0.79867 -0.77800 -0.74331 -0.73957 Alpha occ. eigenvalues -- -0.66060 -0.64748 -0.60486 -0.58378 -0.56163 Alpha occ. eigenvalues -- -0.51728 -0.50375 -0.50253 -0.47256 -0.45486 Alpha occ. eigenvalues -- -0.45170 -0.44148 -0.41938 -0.41441 -0.40442 Alpha occ. eigenvalues -- -0.40128 -0.39524 -0.38766 -0.37021 -0.35876 Alpha occ. eigenvalues -- -0.35452 -0.34888 -0.33647 -0.32888 -0.29079 Alpha occ. eigenvalues -- -0.26634 -0.24994 -0.24152 Alpha virt. eigenvalues -- -0.00214 -0.00095 0.01678 0.07325 0.09109 Alpha virt. eigenvalues -- 0.10738 0.11043 0.12292 0.12959 0.13544 Alpha virt. eigenvalues -- 0.15197 0.16205 0.16645 0.16706 0.17898 Alpha virt. eigenvalues -- 0.18687 0.18708 0.19052 0.20419 0.22874 Alpha virt. eigenvalues -- 0.23234 0.24785 0.25998 0.30570 0.31702 Alpha virt. eigenvalues -- 0.33619 0.34279 0.35463 0.38537 0.45834 Alpha virt. eigenvalues -- 0.47765 0.48589 0.52192 0.52604 0.53568 Alpha virt. eigenvalues -- 0.53693 0.54801 0.55467 0.55739 0.58011 Alpha virt. eigenvalues -- 0.59217 0.59534 0.59695 0.59899 0.60704 Alpha virt. eigenvalues -- 0.61632 0.62316 0.62936 0.65277 0.66246 Alpha virt. eigenvalues -- 0.67306 0.68656 0.70057 0.73378 0.73625 Alpha virt. eigenvalues -- 0.75489 0.80549 0.81948 0.82682 0.83115 Alpha virt. eigenvalues -- 0.83822 0.84470 0.85159 0.86415 0.87394 Alpha virt. eigenvalues -- 0.87537 0.89126 0.89843 0.90413 0.92716 Alpha virt. eigenvalues -- 0.93140 0.94040 0.94634 0.95749 0.97909 Alpha virt. eigenvalues -- 0.98543 0.99862 1.00620 1.03470 1.04271 Alpha virt. eigenvalues -- 1.11278 1.11543 1.13643 1.15129 1.18047 Alpha virt. eigenvalues -- 1.19721 1.22229 1.26028 1.26647 1.32341 Alpha virt. eigenvalues -- 1.36939 1.39780 1.41755 1.42505 1.43298 Alpha virt. eigenvalues -- 1.45717 1.46734 1.48507 1.49117 1.49478 Alpha virt. eigenvalues -- 1.51433 1.56470 1.60337 1.66158 1.70027 Alpha virt. eigenvalues -- 1.73388 1.73887 1.77456 1.79015 1.80256 Alpha virt. eigenvalues -- 1.81382 1.84183 1.85977 1.87295 1.88783 Alpha virt. eigenvalues -- 1.90970 1.92460 1.93579 1.94691 1.96411 Alpha virt. eigenvalues -- 1.97559 1.98415 2.02712 2.04902 2.05857 Alpha virt. eigenvalues -- 2.08879 2.11374 2.12968 2.13954 2.14658 Alpha virt. eigenvalues -- 2.15706 2.16659 2.22720 2.22862 2.25842 Alpha virt. eigenvalues -- 2.29306 2.30973 2.31171 2.32623 2.37369 Alpha virt. eigenvalues -- 2.38968 2.41115 2.45979 2.53477 2.57169 Alpha virt. eigenvalues -- 2.57516 2.59563 2.64696 2.65347 2.66340 Alpha virt. eigenvalues -- 2.71869 2.72562 2.74334 2.74470 2.76631 Alpha virt. eigenvalues -- 2.76863 2.88986 2.94144 3.04703 3.04925 Alpha virt. eigenvalues -- 3.18662 3.40896 3.96164 4.09021 4.11503 Alpha virt. eigenvalues -- 4.12841 4.13926 4.20282 4.21394 4.32957 Alpha virt. eigenvalues -- 4.38457 4.41048 4.41768 4.57931 4.70525 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.158465 0.332222 -0.024718 0.002555 0.000378 -0.000008 2 C 0.332222 5.398233 0.275586 -0.095873 -0.002621 -0.000080 3 C -0.024718 0.275586 4.332994 0.271353 -0.018551 0.002594 4 O 0.002555 -0.095873 0.271353 8.258762 0.196613 -0.046984 5 C 0.000378 -0.002621 -0.018551 0.196613 4.831311 0.387451 6 C -0.000008 -0.000080 0.002594 -0.046984 0.387451 5.074172 7 H -0.000000 0.000040 -0.000062 0.003068 -0.028725 0.360609 8 H 0.000000 0.000016 -0.000045 0.001680 -0.030918 0.376450 9 H 0.000000 0.000016 -0.000045 0.001681 -0.030918 0.376448 10 H -0.000032 0.002752 -0.006037 -0.034597 0.365347 -0.038056 11 H -0.000032 0.002745 -0.006029 -0.034600 0.365352 -0.038060 12 O 0.008806 -0.101402 0.599464 -0.076410 0.003342 -0.000087 13 H -0.035417 0.351599 -0.022109 0.000760 -0.000317 0.000082 14 H -0.035415 0.351592 -0.022112 0.000759 -0.000311 0.000082 15 C 0.316322 -0.042431 0.004558 -0.000014 -0.000019 0.000000 16 C -0.054112 -0.004184 0.000025 -0.000001 -0.000001 0.000000 17 C 0.006502 -0.000088 0.000001 -0.000000 0.000000 0.000000 18 C 0.000336 0.000030 -0.000000 0.000000 0.000000 0.000000 19 C 0.006503 -0.000089 0.000001 -0.000000 0.000000 0.000000 20 C -0.054084 -0.004178 0.000024 -0.000001 -0.000001 0.000000 21 H -0.008783 0.000230 -0.000035 0.000000 -0.000000 -0.000000 22 H -0.000172 -0.000001 -0.000000 0.000000 -0.000000 -0.000000 23 H 0.000006 0.000000 0.000000 -0.000000 0.000000 0.000000 24 H -0.000172 -0.000001 -0.000000 0.000000 -0.000000 -0.000000 25 H -0.008780 0.000230 -0.000035 0.000000 -0.000000 -0.000000 26 H 0.369008 -0.039322 -0.002205 0.000073 -0.000001 0.000000 27 H 0.369014 -0.039333 -0.002206 0.000073 -0.000001 0.000000 7 8 9 10 11 12 1 C -0.000000 0.000000 0.000000 -0.000032 -0.000032 0.008806 2 C 0.000040 0.000016 0.000016 0.002752 0.002745 -0.101402 3 C -0.000062 -0.000045 -0.000045 -0.006037 -0.006029 0.599464 4 O 0.003068 0.001680 0.001681 -0.034597 -0.034600 -0.076410 5 C -0.028725 -0.030918 -0.030918 0.365347 0.365352 0.003342 6 C 0.360609 0.376450 0.376448 -0.038056 -0.038060 -0.000087 7 H 0.568143 -0.026675 -0.026674 -0.000053 -0.000052 0.000001 8 H -0.026675 0.540223 -0.029219 0.005296 -0.006188 -0.000012 9 H -0.026674 -0.029219 0.540225 -0.006188 0.005296 -0.000012 10 H -0.000053 0.005296 -0.006188 0.614394 -0.051871 -0.000062 11 H -0.000052 -0.006188 0.005296 -0.051871 0.614388 -0.000062 12 O 0.000001 -0.000012 -0.000012 -0.000062 -0.000062 8.002167 13 H -0.000003 0.000000 -0.000001 0.003174 -0.000561 0.000913 14 H -0.000003 -0.000001 0.000000 -0.000563 0.003172 0.000914 15 C 0.000000 0.000000 0.000000 0.000011 0.000011 0.000949 16 C 0.000000 -0.000000 -0.000000 -0.000002 -0.000000 -0.000006 17 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 18 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000002 -0.000006 21 H -0.000000 0.000000 -0.000000 0.000000 -0.000001 0.000001 22 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 23 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 25 H -0.000000 -0.000000 0.000000 -0.000001 0.000000 0.000001 26 H -0.000000 -0.000000 0.000000 -0.000003 0.000002 0.004227 27 H -0.000000 0.000000 -0.000000 0.000002 -0.000003 0.004234 13 14 15 16 17 18 1 C -0.035417 -0.035415 0.316322 -0.054112 0.006502 0.000336 2 C 0.351599 0.351592 -0.042431 -0.004184 -0.000088 0.000030 3 C -0.022109 -0.022112 0.004558 0.000025 0.000001 -0.000000 4 O 0.000760 0.000759 -0.000014 -0.000001 -0.000000 0.000000 5 C -0.000317 -0.000311 -0.000019 -0.000001 0.000000 0.000000 6 C 0.000082 0.000082 0.000000 0.000000 0.000000 0.000000 7 H -0.000003 -0.000003 0.000000 0.000000 0.000000 -0.000000 8 H 0.000000 -0.000001 0.000000 -0.000000 -0.000000 0.000000 9 H -0.000001 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 H 0.003174 -0.000563 0.000011 -0.000002 -0.000000 0.000000 11 H -0.000561 0.003172 0.000011 -0.000000 0.000000 0.000000 12 O 0.000913 0.000914 0.000949 -0.000006 -0.000000 0.000000 13 H 0.558544 -0.032765 -0.000180 0.003651 -0.000131 -0.000005 14 H -0.032765 0.558565 -0.000174 0.000120 -0.000014 -0.000005 15 C -0.000180 -0.000174 4.686615 0.545951 -0.019560 -0.034850 16 C 0.003651 0.000120 0.545951 4.963355 0.523670 -0.035587 17 C -0.000131 -0.000014 -0.019560 0.523670 4.867563 0.550484 18 C -0.000005 -0.000005 -0.034850 -0.035587 0.550484 4.853907 19 C -0.000014 -0.000130 -0.019565 -0.046647 -0.026648 0.550508 20 C 0.000120 0.003644 0.546003 -0.040210 -0.046645 -0.035588 21 H 0.000041 0.000709 -0.046440 0.006109 0.000380 0.004842 22 H 0.000000 0.000003 0.003761 0.000833 0.004578 -0.043247 23 H -0.000000 -0.000000 0.000704 0.004685 -0.043063 0.358749 24 H 0.000003 0.000000 0.003761 -0.039690 0.356537 -0.043246 25 H 0.000713 0.000041 -0.046451 0.354553 -0.045683 0.004842 26 H 0.005175 -0.004076 -0.031689 0.003532 -0.000190 0.000010 27 H -0.004074 0.005176 -0.031687 -0.004229 0.000128 0.000010 19 20 21 22 23 24 1 C 0.006503 -0.054084 -0.008783 -0.000172 0.000006 -0.000172 2 C -0.000089 -0.004178 0.000230 -0.000001 0.000000 -0.000001 3 C 0.000001 0.000024 -0.000035 -0.000000 0.000000 -0.000000 4 O -0.000000 -0.000001 0.000000 0.000000 -0.000000 0.000000 5 C 0.000000 -0.000001 -0.000000 -0.000000 0.000000 -0.000000 6 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 7 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 8 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 9 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 10 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 11 H -0.000000 -0.000002 -0.000001 -0.000000 0.000000 -0.000000 12 O -0.000000 -0.000006 0.000001 -0.000000 0.000000 -0.000000 13 H -0.000014 0.000120 0.000041 0.000000 -0.000000 0.000003 14 H -0.000130 0.003644 0.000709 0.000003 -0.000000 0.000000 15 C -0.019565 0.546003 -0.046440 0.003761 0.000704 0.003761 16 C -0.046647 -0.040210 0.006109 0.000833 0.004685 -0.039690 17 C -0.026648 -0.046645 0.000380 0.004578 -0.043063 0.356537 18 C 0.550508 -0.035588 0.004842 -0.043247 0.358749 -0.043246 19 C 4.867576 0.523639 -0.045686 0.356536 -0.043063 0.004578 20 C 0.523639 4.963329 0.354551 -0.039688 0.004685 0.000833 21 H -0.045686 0.354551 0.611101 -0.005676 -0.000183 0.000018 22 H 0.356536 -0.039688 -0.005676 0.599337 -0.005549 -0.000190 23 H -0.043063 0.004685 -0.000183 -0.005549 0.599814 -0.005548 24 H 0.004578 0.000833 0.000018 -0.000190 -0.005548 0.599337 25 H 0.000380 0.006108 -0.000184 0.000018 -0.000183 -0.005676 26 H 0.000129 -0.004228 0.005067 -0.000006 -0.000000 0.000003 27 H -0.000190 0.003528 0.000039 0.000003 -0.000000 -0.000006 25 26 27 1 C -0.008780 0.369008 0.369014 2 C 0.000230 -0.039322 -0.039333 3 C -0.000035 -0.002205 -0.002206 4 O 0.000000 0.000073 0.000073 5 C -0.000000 -0.000001 -0.000001 6 C -0.000000 0.000000 0.000000 7 H -0.000000 -0.000000 -0.000000 8 H -0.000000 -0.000000 0.000000 9 H 0.000000 0.000000 -0.000000 10 H -0.000001 -0.000003 0.000002 11 H 0.000000 0.000002 -0.000003 12 O 0.000001 0.004227 0.004234 13 H 0.000713 0.005175 -0.004074 14 H 0.000041 -0.004076 0.005176 15 C -0.046451 -0.031689 -0.031687 16 C 0.354553 0.003532 -0.004229 17 C -0.045683 -0.000190 0.000128 18 C 0.004842 0.000010 0.000010 19 C 0.000380 0.000129 -0.000190 20 C 0.006108 -0.004228 0.003528 21 H -0.000184 0.005067 0.000039 22 H 0.000018 -0.000006 0.000003 23 H -0.000183 -0.000000 -0.000000 24 H -0.005676 0.000003 -0.000006 25 H 0.611111 0.000039 0.005060 26 H 0.000039 0.559731 -0.030775 27 H 0.005060 -0.030775 0.559709 Mulliken charges: 1 1 C -0.348393 2 C -0.385687 3 C 0.617589 4 O -0.448898 5 C -0.037409 6 C -0.454614 7 H 0.150385 8 H 0.169394 9 H 0.169391 10 H 0.146488 11 H 0.146493 12 O -0.446960 13 H 0.170802 14 H 0.170792 15 C 0.164416 16 C -0.181815 17 C -0.127820 18 C -0.131189 19 C -0.127817 20 C -0.181833 21 H 0.123901 22 H 0.129459 23 H 0.128947 24 H 0.129458 25 H 0.123895 26 H 0.165500 27 H 0.165527 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017367 2 C -0.044094 3 C 0.617589 4 O -0.448898 5 C 0.255573 6 C 0.034556 12 O -0.446960 15 C 0.164416 16 C -0.057920 17 C 0.001638 18 C -0.002242 19 C 0.001642 20 C -0.057933 Electronic spatial extent (au): = 3836.1843 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8463 Y= -4.0300 Z= 0.0018 Tot= 4.1179 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.1287 YY= -83.5938 ZZ= -71.4701 XY= 9.3069 XZ= -0.0028 YZ= 0.0074 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2688 YY= -6.1963 ZZ= 5.9274 XY= 9.3069 XZ= -0.0028 YZ= 0.0074 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.9455 YYY= -11.3415 ZZZ= -0.0029 XYY= -1.6033 XXY= -50.8178 XXZ= 0.0299 XZZ= -2.0227 YZZ= 2.6037 YYZ= 0.0065 XYZ= 0.0073 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4009.9729 YYYY= -651.8610 ZZZZ= -333.9393 XXXY= -4.6213 XXXZ= 0.0377 YYYX= 42.6008 YYYZ= 0.0125 ZZZX= 0.0219 ZZZY= 0.0171 XXYY= -812.4887 XXZZ= -702.0645 YYZZ= -160.5612 XXYZ= 0.0479 YYXZ= -0.0394 ZZXY= -12.9908 N-N= 7.360181610213D+02 E-N=-2.815801337524D+03 KE= 5.725940120692D+02 B after Tr= -0.298635 0.745113 0.821777 Rot= 0.982892 -0.115585 0.077924 -0.120380 Ang= -21.23 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 O,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 H,6,B6,5,A5,4,D4,0 H,6,B7,5,A6,4,D5,0 H,6,B8,5,A7,4,D6,0 H,5,B9,6,A8,7,D7,0 H,5,B10,6,A9,7,D8,0 O,3,B11,2,A10,1,D9,0 H,2,B12,1,A11,3,D10,0 H,2,B13,1,A12,3,D11,0 C,1,B14,2,A13,3,D12,0 C,15,B15,1,A14,2,D13,0 C,16,B16,15,A15,1,D14,0 C,17,B17,16,A16,15,D15,0 C,18,B18,17,A17,16,D16,0 C,15,B19,16,A18,17,D17,0 H,20,B20,15,A19,16,D18,0 H,19,B21,20,A20,15,D19,0 H,18,B22,17,A21,16,D20,0 H,17,B23,16,A22,15,D21,0 H,16,B24,17,A23,18,D22,0 H,1,B25,2,A24,3,D23,0 H,1,B26,2,A25,3,D24,0 Variables: B1=1.53793485 B2=1.52239321 B3=1.36088195 B4=1.43852915 B5=1.51879681 B6=1.0954767 B7=1.09418325 B8=1.09418384 B9=1.09709252 B10=1.09709429 B11=1.20834805 B12=1.09830957 B13=1.09831462 B14=1.51400093 B15=1.40157775 B16=1.39552175 B17=1.39603799 B18=1.39601934 B19=1.40155144 B20=1.08830584 B21=1.08702956 B22=1.08672537 B23=1.08702987 B24=1.08830902 B25=1.09499455 B26=1.0949953 A1=112.16307368 A2=118.06338285 A3=122.17607887 A4=107.140066 A5=110.04245402 A6=110.5909582 A7=110.59134538 A8=110.75559394 A9=110.7558634 A10=123.43219117 A11=110.18474367 A12=110.18520791 A13=112.06863066 A14=120.84952234 A15=120.98456877 A16=120.10834173 A17=119.53458099 A18=118.27910511 A19=119.34504545 A20=119.79243449 A21=120.23160176 A22=119.79398637 A23=119.66988502 A24=108.70124437 A25=108.69929225 D1=-179.9886803 D2=-0.00307369 D3=-179.98217534 D4=179.99945221 D5=-60.00499842 D6=60.00366515 D7=59.96540437 D8=-59.96608809 D9=0.01132883 D10=122.04873472 D11=-122.04940375 D12=-179.99097189 D13=89.22770207 D14=-178.37168264 D15=-0.0350155 D16=-0.12129112 D17=0.18727622 D18=179.29708302 D19=179.6535539 D20=-179.73819317 D21=-179.65371734 D22=179.44708018 D23=57.54744475 D24=-57.53190201 1\1\GINC-COMPUTE-2-49\FOpt\RB3LYP\6-31G(d)\C11H14O2\AVANAARTSEN\03-Mar -2019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C11H14O2\\0,1\C ,-0.0269934892,-0.2464576069,-0.4854899739\C,0.2414890784,-0.891464704 8,0.8845927093\C,1.7289334469,-1.0777583157,1.1500828693\O,2.102880450 2,-1.6402863671,2.3314911461\C,1.1436049473,-2.0563540588,3.319440685\ C,1.9252139367,-2.6300820039,4.4884861842\H,1.23691864,-2.963492309,5. 2728052191\H,2.5276915081,-3.4847104794,4.1662007127\H,2.5960451779,-1 .875531046,4.9102403576\H,0.5379150663,-1.1995396437,3.6397855306\H,0. 4694927893,-2.8106219163,2.8948600866\O,2.59064819,-0.7526404838,0.367 8737421\H,-0.196704092,-0.2791048347,1.6841463624\H,-0.2644054632,-1.8 640491608,0.9512649162\C,-1.5067504395,-0.0619964376,-0.7472002159\C,- 2.1657809137,1.1102837673,-0.3524114946\C,-3.5362858308,1.269327008,-0 .5619406707\C,-4.2737287895,0.2538543041,-1.1734266812\C,-3.6299419251 ,-0.91801047,-1.5748509334\C,-2.2591824516,-1.0715772796,-1.3627804567 \H,-1.7628917866,-1.9843617371,-1.6867090037\H,-4.1937298582,-1.711199 7068,-2.0592343126\H,-5.3402693602,0.3773190262,-1.3414139234\H,-4.026 7596018,2.1889580125,-0.2531555761\H,-1.5961361873,1.9101634743,0.1167 51444\H,0.4253949869,-0.8714650765,-1.2624863653\H,0.4934415339,0.7159 963677,-0.5284368232\\Version=ES64L-G16RevB.01\State=1-A\HF=-578.06011 32\RMSD=3.075e-09\RMSF=2.494e-06\Dipole=-1.2877789,-0.3669146,0.911988 6\Quadrupole=-8.6826042,4.4694525,4.2131518,-0.9576464,3.2777702,-0.04 85887\PG=C01 [X(C11H14O2)]\\@ IT IS A QUALITY OF REVOLUTIONS NOT TO GO BY OLD LINES OR OLD LAWS, BUT TO BREAK UP BOTH, AND MAKE NEW ONES. -- A. LINCOLN (1848) Job cpu time: 0 days 1 hours 54 minutes 18.2 seconds. Elapsed time: 0 days 1 hours 54 minutes 12.1 seconds. File lengths (MBytes): RWF= 34 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 3 19:33:09 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-5066/608903/Gau-4793.chk" -------- C11H14O2 -------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0269934892,-0.2464576069,-0.4854899739 C,0,0.2414890784,-0.8914647048,0.8845927093 C,0,1.7289334469,-1.0777583157,1.1500828693 O,0,2.1028804502,-1.6402863671,2.3314911461 C,0,1.1436049473,-2.0563540588,3.319440685 C,0,1.9252139367,-2.6300820039,4.4884861842 H,0,1.23691864,-2.963492309,5.2728052191 H,0,2.5276915081,-3.4847104794,4.1662007127 H,0,2.5960451779,-1.875531046,4.9102403576 H,0,0.5379150663,-1.1995396437,3.6397855306 H,0,0.4694927893,-2.8106219163,2.8948600866 O,0,2.59064819,-0.7526404838,0.3678737421 H,0,-0.196704092,-0.2791048347,1.6841463624 H,0,-0.2644054632,-1.8640491608,0.9512649162 C,0,-1.5067504395,-0.0619964376,-0.7472002159 C,0,-2.1657809137,1.1102837673,-0.3524114946 C,0,-3.5362858308,1.269327008,-0.5619406707 C,0,-4.2737287895,0.2538543041,-1.1734266812 C,0,-3.6299419251,-0.91801047,-1.5748509334 C,0,-2.2591824516,-1.0715772796,-1.3627804567 H,0,-1.7628917866,-1.9843617371,-1.6867090037 H,0,-4.1937298582,-1.7111997068,-2.0592343126 H,0,-5.3402693602,0.3773190262,-1.3414139234 H,0,-4.0267596018,2.1889580125,-0.2531555761 H,0,-1.5961361873,1.9101634743,0.116751444 H,0,0.4253949869,-0.8714650765,-1.2624863653 H,0,0.4934415339,0.7159963677,-0.5284368232 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5379 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.514 calculate D2E/DX2 analytically ! ! R3 R(1,26) 1.095 calculate D2E/DX2 analytically ! ! R4 R(1,27) 1.095 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5224 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.0983 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.0983 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3609 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.2083 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.4385 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5188 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.0971 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0971 calculate D2E/DX2 analytically ! ! R14 R(6,7) 1.0955 calculate D2E/DX2 analytically ! ! R15 R(6,8) 1.0942 calculate D2E/DX2 analytically ! ! R16 R(6,9) 1.0942 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4016 calculate D2E/DX2 analytically ! ! R18 R(15,20) 1.4016 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.3955 calculate D2E/DX2 analytically ! ! R20 R(16,25) 1.0883 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.396 calculate D2E/DX2 analytically ! ! R22 R(17,24) 1.087 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.396 calculate D2E/DX2 analytically ! ! R24 R(18,23) 1.0867 calculate D2E/DX2 analytically ! ! R25 R(19,20) 1.3955 calculate D2E/DX2 analytically ! ! R26 R(19,22) 1.087 calculate D2E/DX2 analytically ! ! R27 R(20,21) 1.0883 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 112.0686 calculate D2E/DX2 analytically ! ! A2 A(2,1,26) 108.7012 calculate D2E/DX2 analytically ! ! A3 A(2,1,27) 108.6993 calculate D2E/DX2 analytically ! ! A4 A(15,1,26) 110.529 calculate D2E/DX2 analytically ! ! A5 A(15,1,27) 110.5281 calculate D2E/DX2 analytically ! ! A6 A(26,1,27) 106.1114 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.1631 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 110.1847 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 110.1852 calculate D2E/DX2 analytically ! ! A10 A(3,2,13) 109.3346 calculate D2E/DX2 analytically ! ! A11 A(3,2,14) 109.3349 calculate D2E/DX2 analytically ! ! A12 A(13,2,14) 105.4121 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 118.0634 calculate D2E/DX2 analytically ! ! A14 A(2,3,12) 123.4322 calculate D2E/DX2 analytically ! ! A15 A(4,3,12) 118.5044 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 122.1761 calculate D2E/DX2 analytically ! ! A17 A(4,5,6) 107.1401 calculate D2E/DX2 analytically ! ! A18 A(4,5,10) 110.0479 calculate D2E/DX2 analytically ! ! A19 A(4,5,11) 110.0481 calculate D2E/DX2 analytically ! ! A20 A(6,5,10) 110.7556 calculate D2E/DX2 analytically ! ! A21 A(6,5,11) 110.7559 calculate D2E/DX2 analytically ! ! A22 A(10,5,11) 108.1021 calculate D2E/DX2 analytically ! ! A23 A(5,6,7) 110.0425 calculate D2E/DX2 analytically ! ! A24 A(5,6,8) 110.591 calculate D2E/DX2 analytically ! ! A25 A(5,6,9) 110.5913 calculate D2E/DX2 analytically ! ! A26 A(7,6,8) 108.6098 calculate D2E/DX2 analytically ! ! A27 A(7,6,9) 108.6098 calculate D2E/DX2 analytically ! ! A28 A(8,6,9) 108.3354 calculate D2E/DX2 analytically ! ! A29 A(1,15,16) 120.8495 calculate D2E/DX2 analytically ! ! A30 A(1,15,20) 120.8554 calculate D2E/DX2 analytically ! ! A31 A(16,15,20) 118.2791 calculate D2E/DX2 analytically ! ! A32 A(15,16,17) 120.9846 calculate D2E/DX2 analytically ! ! A33 A(15,16,25) 119.3435 calculate D2E/DX2 analytically ! ! A34 A(17,16,25) 119.6699 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 120.1083 calculate D2E/DX2 analytically ! ! A36 A(16,17,24) 119.794 calculate D2E/DX2 analytically ! ! A37 A(18,17,24) 120.0966 calculate D2E/DX2 analytically ! ! A38 A(17,18,19) 119.5346 calculate D2E/DX2 analytically ! ! A39 A(17,18,23) 120.2316 calculate D2E/DX2 analytically ! ! A40 A(19,18,23) 120.2327 calculate D2E/DX2 analytically ! ! A41 A(18,19,20) 120.1089 calculate D2E/DX2 analytically ! ! A42 A(18,19,22) 120.0976 calculate D2E/DX2 analytically ! ! A43 A(20,19,22) 119.7924 calculate D2E/DX2 analytically ! ! A44 A(15,20,19) 120.9841 calculate D2E/DX2 analytically ! ! A45 A(15,20,21) 119.345 calculate D2E/DX2 analytically ! ! A46 A(19,20,21) 119.6688 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) -179.991 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,13) -57.9422 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,14) 57.9596 calculate D2E/DX2 analytically ! ! D4 D(26,1,2,3) 57.5474 calculate D2E/DX2 analytically ! ! D5 D(26,1,2,13) 179.5962 calculate D2E/DX2 analytically ! ! D6 D(26,1,2,14) -64.502 calculate D2E/DX2 analytically ! ! D7 D(27,1,2,3) -57.5319 calculate D2E/DX2 analytically ! ! D8 D(27,1,2,13) 64.5168 calculate D2E/DX2 analytically ! ! D9 D(27,1,2,14) -179.5813 calculate D2E/DX2 analytically ! ! D10 D(2,1,15,16) 89.2277 calculate D2E/DX2 analytically ! ! D11 D(2,1,15,20) -89.294 calculate D2E/DX2 analytically ! ! D12 D(26,1,15,16) -149.3556 calculate D2E/DX2 analytically ! ! D13 D(26,1,15,20) 32.1226 calculate D2E/DX2 analytically ! ! D14 D(27,1,15,16) -32.1858 calculate D2E/DX2 analytically ! ! D15 D(27,1,15,20) 149.2925 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -179.9887 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,12) 0.0113 calculate D2E/DX2 analytically ! ! D18 D(13,2,3,4) 57.4793 calculate D2E/DX2 analytically ! ! D19 D(13,2,3,12) -122.5207 calculate D2E/DX2 analytically ! ! D20 D(14,2,3,4) -57.4559 calculate D2E/DX2 analytically ! ! D21 D(14,2,3,12) 122.5441 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -0.0031 calculate D2E/DX2 analytically ! ! D23 D(12,3,4,5) 179.9969 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,6) -179.9822 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,10) -59.4969 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,11) 59.5321 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,7) 179.9995 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,8) -60.005 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,9) 60.0037 calculate D2E/DX2 analytically ! ! D30 D(10,5,6,7) 59.9654 calculate D2E/DX2 analytically ! ! D31 D(10,5,6,8) 179.961 calculate D2E/DX2 analytically ! ! D32 D(10,5,6,9) -60.0304 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,7) -59.9661 calculate D2E/DX2 analytically ! ! D34 D(11,5,6,8) 60.0295 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,9) -179.9619 calculate D2E/DX2 analytically ! ! D36 D(1,15,16,17) -178.3717 calculate D2E/DX2 analytically ! ! D37 D(1,15,16,25) 2.1446 calculate D2E/DX2 analytically ! ! D38 D(20,15,16,17) 0.1873 calculate D2E/DX2 analytically ! ! D39 D(20,15,16,25) -179.2965 calculate D2E/DX2 analytically ! ! D40 D(1,15,20,19) 178.3716 calculate D2E/DX2 analytically ! ! D41 D(1,15,20,21) -2.144 calculate D2E/DX2 analytically ! ! D42 D(16,15,20,19) -0.1872 calculate D2E/DX2 analytically ! ! D43 D(16,15,20,21) 179.2971 calculate D2E/DX2 analytically ! ! D44 D(15,16,17,18) -0.035 calculate D2E/DX2 analytically ! ! D45 D(15,16,17,24) -179.6537 calculate D2E/DX2 analytically ! ! D46 D(25,16,17,18) 179.4471 calculate D2E/DX2 analytically ! ! D47 D(25,16,17,24) -0.1716 calculate D2E/DX2 analytically ! ! D48 D(16,17,18,19) -0.1213 calculate D2E/DX2 analytically ! ! D49 D(16,17,18,23) -179.7382 calculate D2E/DX2 analytically ! ! D50 D(24,17,18,19) 179.4962 calculate D2E/DX2 analytically ! ! D51 D(24,17,18,23) -0.1207 calculate D2E/DX2 analytically ! ! D52 D(17,18,19,20) 0.1213 calculate D2E/DX2 analytically ! ! D53 D(17,18,19,22) -179.4961 calculate D2E/DX2 analytically ! ! D54 D(23,18,19,20) 179.7382 calculate D2E/DX2 analytically ! ! D55 D(23,18,19,22) 0.1208 calculate D2E/DX2 analytically ! ! D56 D(18,19,20,15) 0.0349 calculate D2E/DX2 analytically ! ! D57 D(18,19,20,21) -179.4477 calculate D2E/DX2 analytically ! ! D58 D(22,19,20,15) 179.6536 calculate D2E/DX2 analytically ! ! D59 D(22,19,20,21) 0.1709 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026993 -0.246458 -0.485490 2 6 0 0.241489 -0.891465 0.884593 3 6 0 1.728933 -1.077758 1.150083 4 8 0 2.102880 -1.640286 2.331491 5 6 0 1.143605 -2.056354 3.319441 6 6 0 1.925214 -2.630082 4.488486 7 1 0 1.236919 -2.963492 5.272805 8 1 0 2.527692 -3.484710 4.166201 9 1 0 2.596045 -1.875531 4.910240 10 1 0 0.537915 -1.199540 3.639786 11 1 0 0.469493 -2.810622 2.894860 12 8 0 2.590648 -0.752640 0.367874 13 1 0 -0.196704 -0.279105 1.684146 14 1 0 -0.264405 -1.864049 0.951265 15 6 0 -1.506750 -0.061996 -0.747200 16 6 0 -2.165781 1.110284 -0.352411 17 6 0 -3.536286 1.269327 -0.561941 18 6 0 -4.273729 0.253854 -1.173427 19 6 0 -3.629942 -0.918010 -1.574851 20 6 0 -2.259182 -1.071577 -1.362780 21 1 0 -1.762892 -1.984362 -1.686709 22 1 0 -4.193730 -1.711200 -2.059234 23 1 0 -5.340269 0.377319 -1.341414 24 1 0 -4.026760 2.188958 -0.253156 25 1 0 -1.596136 1.910163 0.116751 26 1 0 0.425395 -0.871465 -1.262486 27 1 0 0.493442 0.715996 -0.528437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537935 0.000000 3 C 2.539575 1.522393 0.000000 4 O 3.796644 2.473667 1.360882 0.000000 5 C 4.373045 2.845921 2.450790 1.438529 0.000000 6 C 5.850916 4.341171 3.686892 2.379893 1.518797 7 H 6.491357 4.953846 4.560144 3.339475 2.155746 8 H 6.216987 4.766613 3.940609 2.636005 2.161689 9 H 6.216761 4.766357 3.940445 2.636001 2.161695 10 H 4.271462 2.788165 2.762603 2.086866 1.097093 11 H 4.271792 2.788606 2.762835 2.086870 1.097094 12 O 2.799375 2.409319 1.208348 2.209440 3.536291 13 H 2.176509 1.098310 2.152011 2.749538 2.762106 14 H 2.176518 1.098315 2.152018 2.749388 2.761835 15 C 1.514001 2.531226 3.886014 4.999877 5.247801 16 C 2.536310 3.366322 4.713154 5.743730 5.870445 17 C 3.823425 4.586182 6.013515 6.974094 6.930127 18 C 4.331089 5.092582 6.572963 7.518867 7.407457 19 C 3.823471 4.586670 6.014011 6.974700 6.930849 20 C 2.536361 3.366970 4.713766 5.744446 5.871281 21 H 2.734334 3.438540 4.589353 5.586458 5.789166 22 H 4.688692 5.386024 6.766011 7.676640 7.585276 23 H 5.417804 6.141738 7.635341 8.541747 8.347871 24 H 4.688641 5.385297 6.765243 7.675676 7.584114 25 H 2.734213 3.437378 4.588196 5.585113 5.787630 26 H 1.094995 2.155034 2.749956 4.040015 4.786841 27 H 1.094995 2.155009 2.749804 4.039994 4.786941 6 7 8 9 10 6 C 0.000000 7 H 1.095477 0.000000 8 H 1.094183 1.778296 0.000000 9 H 1.094184 1.778296 1.774183 0.000000 10 H 2.165951 2.503375 3.075440 2.511358 0.000000 11 H 2.165955 2.503385 2.511351 3.075448 1.776283 12 O 4.576793 5.547865 4.679258 4.679103 3.888295 13 H 4.230124 4.705282 4.884550 4.555843 2.282847 14 H 4.230032 4.705152 4.556112 4.884240 2.883303 15 C 6.766525 7.224048 7.220333 7.220005 4.971952 16 C 7.359407 7.734150 7.972485 7.699713 5.346297 17 C 8.398820 8.645490 9.040355 8.800022 6.352080 18 C 8.877006 9.070417 9.420605 9.420142 6.959259 19 C 8.399703 8.646428 8.801368 9.040806 6.681521 20 C 7.360396 7.735183 7.701104 7.973103 5.732870 21 H 7.221642 7.641492 7.410581 7.907712 5.855015 22 H 9.008799 9.209722 9.331607 9.731476 7.424896 23 H 9.788741 9.907993 10.351517 10.351019 7.864597 24 H 9.007347 9.208165 9.730470 9.329645 6.890077 25 H 7.219820 7.639608 7.906242 7.408333 5.161027 26 H 6.198054 6.909789 6.381171 6.619851 4.914526 27 H 6.198042 6.909834 6.619950 6.380922 4.587519 11 12 13 14 15 11 H 0.000000 12 O 3.888476 0.000000 13 H 2.884133 3.118676 0.000000 14 H 2.283017 3.118799 1.747497 0.000000 15 C 4.972432 4.302215 2.770344 2.770487 0.000000 16 C 5.732621 5.158771 3.155191 3.763171 1.401578 17 C 6.681446 6.518606 4.312233 4.776300 2.434288 18 C 6.959894 7.106920 5.007185 5.007445 2.817375 19 C 6.353397 6.518993 4.776650 4.313130 2.434278 20 C 5.347658 5.159238 3.763721 3.156256 1.401551 21 H 5.163044 4.969080 4.089439 3.036255 2.154942 22 H 6.891838 7.268939 5.660390 4.952379 3.414845 23 H 7.865260 8.191332 6.003430 6.003707 3.904095 24 H 7.424425 7.268340 4.951141 5.659753 3.414868 25 H 5.854103 4.968174 3.034474 4.088349 2.154952 26 H 4.587571 2.713027 3.069290 2.522250 2.157300 27 H 4.914934 2.712663 2.522311 3.069281 2.157290 16 17 18 19 20 16 C 0.000000 17 C 1.395522 0.000000 18 C 2.418880 1.396038 0.000000 19 C 2.784260 2.412303 1.396019 0.000000 20 C 2.406260 2.784272 2.418888 1.395542 0.000000 21 H 3.394039 3.872534 3.402554 2.153020 1.088306 22 H 3.871252 3.399656 2.156964 1.087030 2.153286 23 H 3.404811 2.158150 1.086725 2.158145 3.404828 24 H 2.153284 1.087030 2.156970 3.399646 3.871264 25 H 1.088309 2.153015 3.402561 3.872525 3.394028 26 H 3.386703 4.557266 4.832809 4.067615 2.693893 27 H 2.694051 4.067677 4.832753 4.557110 3.386516 21 22 23 24 25 21 H 0.000000 22 H 2.474342 0.000000 23 H 4.300511 2.488319 0.000000 24 H 4.959513 4.301282 2.488303 0.000000 25 H 4.295067 4.959504 4.300511 2.474366 0.000000 26 H 2.491406 4.761961 5.899879 5.496055 3.704908 27 H 3.704668 5.495835 5.899815 4.762102 2.491714 26 27 26 H 0.000000 27 H 1.750284 0.000000 Stoichiometry C11H14O2 Framework group C1[X(C11H14O2)] Deg. of freedom 75 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 0.451801 1.209942 -0.000193 2 6 0 -0.741717 0.240015 0.000012 3 6 0 -2.076600 0.971977 -0.000342 4 8 0 -3.215348 0.226825 0.000033 5 6 0 -3.189663 -1.211475 0.000678 6 6 0 -4.632783 -1.684920 0.000490 7 1 0 -4.668708 -2.779807 0.000957 8 1 0 -5.158293 -1.317934 0.887281 9 1 0 -5.157816 -1.318705 -0.886902 10 1 0 -2.659939 -1.578562 -0.887156 11 1 0 -2.660422 -1.577778 0.889127 12 8 0 -2.175499 2.176271 -0.000937 13 1 0 -0.690755 -0.423782 -0.873521 14 1 0 -0.690911 -0.423236 0.873976 15 6 0 1.778124 0.479827 -0.000061 16 6 0 2.399906 0.118789 -1.203165 17 6 0 3.605654 -0.583809 -1.206116 18 6 0 4.212744 -0.937997 0.000083 19 6 0 3.606467 -0.582169 1.206186 20 6 0 2.400699 0.120435 1.203095 21 1 0 1.938906 0.402068 2.147467 22 1 0 4.075344 -0.846126 2.150705 23 1 0 5.153842 -1.481417 0.000129 24 1 0 4.073914 -0.849065 -2.150576 25 1 0 1.937463 0.399157 -2.147599 26 1 0 0.373188 1.863560 0.874803 27 1 0 0.373163 1.863165 -0.875481 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6785843 0.3088052 0.2890241 Standard basis: 6-31G(d) (6D, 7F) There are 223 symmetry adapted cartesian basis functions of A symmetry. There are 223 symmetry adapted basis functions of A symmetry. 223 basis functions, 420 primitive gaussians, 223 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 736.0181610213 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 223 RedAO= T EigKep= 4.66D-04 NBF= 223 NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 223 Initial guess from the checkpoint file: "/scratch/webmo-5066/608903/Gau-4793.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) = -578.060113178 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 223 NBasis= 223 NAE= 48 NBE= 48 NFC= 0 NFV= 0 NROrb= 223 NOA= 48 NOB= 48 NVA= 175 NVB= 175 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 28 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=111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.00D-14 1.19D-09 XBig12= 1.13D+02 5.96D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.00D-14 1.19D-09 XBig12= 2.00D+01 1.02D+00. 81 vectors produced by pass 2 Test12= 1.00D-14 1.19D-09 XBig12= 1.36D-01 7.37D-02. 81 vectors produced by pass 3 Test12= 1.00D-14 1.19D-09 XBig12= 4.12D-04 3.58D-03. 81 vectors produced by pass 4 Test12= 1.00D-14 1.19D-09 XBig12= 6.57D-07 8.67D-05. 53 vectors produced by pass 5 Test12= 1.00D-14 1.19D-09 XBig12= 5.66D-10 2.86D-06. 5 vectors produced by pass 6 Test12= 1.00D-14 1.19D-09 XBig12= 3.94D-13 8.92D-08. 2 vectors produced by pass 7 Test12= 1.00D-14 1.19D-09 XBig12= 2.94D-16 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 465 with 84 vectors. Isotropic polarizability for W= 0.000000 115.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18550 -19.12713 -10.31243 -10.25592 -10.20795 Alpha occ. eigenvalues -- -10.19674 -10.19193 -10.19141 -10.19069 -10.19059 Alpha occ. eigenvalues -- -10.18914 -10.18873 -10.18871 -1.09142 -1.01153 Alpha occ. eigenvalues -- -0.85592 -0.79867 -0.77800 -0.74331 -0.73957 Alpha occ. eigenvalues -- -0.66060 -0.64748 -0.60486 -0.58378 -0.56163 Alpha occ. eigenvalues -- -0.51728 -0.50375 -0.50253 -0.47256 -0.45486 Alpha occ. eigenvalues -- -0.45170 -0.44148 -0.41938 -0.41441 -0.40442 Alpha occ. eigenvalues -- -0.40128 -0.39524 -0.38766 -0.37021 -0.35876 Alpha occ. eigenvalues -- -0.35452 -0.34888 -0.33647 -0.32888 -0.29079 Alpha occ. eigenvalues -- -0.26634 -0.24994 -0.24152 Alpha virt. eigenvalues -- -0.00214 -0.00095 0.01678 0.07325 0.09109 Alpha virt. eigenvalues -- 0.10738 0.11043 0.12292 0.12959 0.13544 Alpha virt. eigenvalues -- 0.15197 0.16205 0.16645 0.16706 0.17898 Alpha virt. eigenvalues -- 0.18687 0.18708 0.19052 0.20419 0.22874 Alpha virt. eigenvalues -- 0.23234 0.24785 0.25998 0.30570 0.31702 Alpha virt. eigenvalues -- 0.33619 0.34279 0.35463 0.38537 0.45834 Alpha virt. eigenvalues -- 0.47765 0.48589 0.52192 0.52604 0.53568 Alpha virt. eigenvalues -- 0.53693 0.54801 0.55467 0.55739 0.58011 Alpha virt. eigenvalues -- 0.59217 0.59534 0.59695 0.59899 0.60704 Alpha virt. eigenvalues -- 0.61632 0.62316 0.62936 0.65277 0.66246 Alpha virt. eigenvalues -- 0.67306 0.68656 0.70057 0.73378 0.73625 Alpha virt. eigenvalues -- 0.75489 0.80549 0.81948 0.82682 0.83115 Alpha virt. eigenvalues -- 0.83822 0.84470 0.85159 0.86415 0.87394 Alpha virt. eigenvalues -- 0.87537 0.89126 0.89843 0.90413 0.92716 Alpha virt. eigenvalues -- 0.93140 0.94040 0.94634 0.95749 0.97909 Alpha virt. eigenvalues -- 0.98543 0.99862 1.00620 1.03470 1.04271 Alpha virt. eigenvalues -- 1.11278 1.11543 1.13643 1.15129 1.18047 Alpha virt. eigenvalues -- 1.19721 1.22229 1.26028 1.26647 1.32341 Alpha virt. eigenvalues -- 1.36939 1.39780 1.41755 1.42505 1.43298 Alpha virt. eigenvalues -- 1.45717 1.46734 1.48507 1.49117 1.49478 Alpha virt. eigenvalues -- 1.51433 1.56470 1.60337 1.66158 1.70027 Alpha virt. eigenvalues -- 1.73388 1.73887 1.77456 1.79015 1.80256 Alpha virt. eigenvalues -- 1.81382 1.84183 1.85977 1.87295 1.88783 Alpha virt. eigenvalues -- 1.90970 1.92460 1.93579 1.94691 1.96411 Alpha virt. eigenvalues -- 1.97559 1.98415 2.02712 2.04902 2.05857 Alpha virt. eigenvalues -- 2.08879 2.11374 2.12968 2.13954 2.14658 Alpha virt. eigenvalues -- 2.15706 2.16659 2.22720 2.22862 2.25842 Alpha virt. eigenvalues -- 2.29306 2.30973 2.31171 2.32623 2.37369 Alpha virt. eigenvalues -- 2.38968 2.41115 2.45979 2.53477 2.57169 Alpha virt. eigenvalues -- 2.57516 2.59563 2.64696 2.65347 2.66340 Alpha virt. eigenvalues -- 2.71869 2.72562 2.74334 2.74470 2.76631 Alpha virt. eigenvalues -- 2.76863 2.88986 2.94144 3.04703 3.04925 Alpha virt. eigenvalues -- 3.18662 3.40896 3.96164 4.09021 4.11503 Alpha virt. eigenvalues -- 4.12841 4.13926 4.20282 4.21394 4.32957 Alpha virt. eigenvalues -- 4.38457 4.41048 4.41768 4.57931 4.70525 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.158466 0.332222 -0.024718 0.002555 0.000378 -0.000008 2 C 0.332222 5.398233 0.275586 -0.095873 -0.002621 -0.000080 3 C -0.024718 0.275586 4.332994 0.271353 -0.018551 0.002594 4 O 0.002555 -0.095873 0.271353 8.258762 0.196613 -0.046984 5 C 0.000378 -0.002621 -0.018551 0.196613 4.831311 0.387451 6 C -0.000008 -0.000080 0.002594 -0.046984 0.387451 5.074171 7 H -0.000000 0.000040 -0.000062 0.003068 -0.028725 0.360609 8 H 0.000000 0.000016 -0.000045 0.001680 -0.030918 0.376450 9 H 0.000000 0.000016 -0.000045 0.001681 -0.030918 0.376448 10 H -0.000032 0.002752 -0.006037 -0.034597 0.365347 -0.038056 11 H -0.000032 0.002745 -0.006029 -0.034600 0.365352 -0.038060 12 O 0.008806 -0.101402 0.599464 -0.076410 0.003342 -0.000087 13 H -0.035417 0.351599 -0.022109 0.000760 -0.000317 0.000082 14 H -0.035415 0.351592 -0.022112 0.000759 -0.000311 0.000082 15 C 0.316322 -0.042431 0.004558 -0.000014 -0.000019 0.000000 16 C -0.054112 -0.004184 0.000025 -0.000001 -0.000001 0.000000 17 C 0.006502 -0.000088 0.000001 -0.000000 0.000000 0.000000 18 C 0.000336 0.000030 -0.000000 0.000000 0.000000 0.000000 19 C 0.006503 -0.000089 0.000001 -0.000000 0.000000 0.000000 20 C -0.054084 -0.004178 0.000024 -0.000001 -0.000001 0.000000 21 H -0.008783 0.000230 -0.000035 0.000000 -0.000000 -0.000000 22 H -0.000172 -0.000001 -0.000000 0.000000 -0.000000 -0.000000 23 H 0.000006 0.000000 0.000000 -0.000000 0.000000 0.000000 24 H -0.000172 -0.000001 -0.000000 0.000000 -0.000000 -0.000000 25 H -0.008780 0.000230 -0.000035 0.000000 -0.000000 -0.000000 26 H 0.369008 -0.039322 -0.002205 0.000073 -0.000001 0.000000 27 H 0.369014 -0.039333 -0.002206 0.000073 -0.000001 0.000000 7 8 9 10 11 12 1 C -0.000000 0.000000 0.000000 -0.000032 -0.000032 0.008806 2 C 0.000040 0.000016 0.000016 0.002752 0.002745 -0.101402 3 C -0.000062 -0.000045 -0.000045 -0.006037 -0.006029 0.599464 4 O 0.003068 0.001680 0.001681 -0.034597 -0.034600 -0.076410 5 C -0.028725 -0.030918 -0.030918 0.365347 0.365352 0.003342 6 C 0.360609 0.376450 0.376448 -0.038056 -0.038060 -0.000087 7 H 0.568143 -0.026675 -0.026674 -0.000053 -0.000052 0.000001 8 H -0.026675 0.540223 -0.029219 0.005296 -0.006188 -0.000012 9 H -0.026674 -0.029219 0.540225 -0.006188 0.005296 -0.000012 10 H -0.000053 0.005296 -0.006188 0.614394 -0.051871 -0.000062 11 H -0.000052 -0.006188 0.005296 -0.051871 0.614388 -0.000062 12 O 0.000001 -0.000012 -0.000012 -0.000062 -0.000062 8.002167 13 H -0.000003 0.000000 -0.000001 0.003174 -0.000561 0.000913 14 H -0.000003 -0.000001 0.000000 -0.000563 0.003172 0.000914 15 C 0.000000 0.000000 0.000000 0.000011 0.000011 0.000949 16 C 0.000000 -0.000000 -0.000000 -0.000002 -0.000000 -0.000006 17 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 18 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000002 -0.000006 21 H -0.000000 0.000000 -0.000000 0.000000 -0.000001 0.000001 22 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 23 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 25 H -0.000000 -0.000000 0.000000 -0.000001 0.000000 0.000001 26 H -0.000000 -0.000000 0.000000 -0.000003 0.000002 0.004227 27 H -0.000000 0.000000 -0.000000 0.000002 -0.000003 0.004234 13 14 15 16 17 18 1 C -0.035417 -0.035415 0.316322 -0.054112 0.006502 0.000336 2 C 0.351599 0.351592 -0.042431 -0.004184 -0.000088 0.000030 3 C -0.022109 -0.022112 0.004558 0.000025 0.000001 -0.000000 4 O 0.000760 0.000759 -0.000014 -0.000001 -0.000000 0.000000 5 C -0.000317 -0.000311 -0.000019 -0.000001 0.000000 0.000000 6 C 0.000082 0.000082 0.000000 0.000000 0.000000 0.000000 7 H -0.000003 -0.000003 0.000000 0.000000 0.000000 -0.000000 8 H 0.000000 -0.000001 0.000000 -0.000000 -0.000000 0.000000 9 H -0.000001 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 H 0.003174 -0.000563 0.000011 -0.000002 -0.000000 0.000000 11 H -0.000561 0.003172 0.000011 -0.000000 0.000000 0.000000 12 O 0.000913 0.000914 0.000949 -0.000006 -0.000000 0.000000 13 H 0.558544 -0.032765 -0.000180 0.003651 -0.000131 -0.000005 14 H -0.032765 0.558565 -0.000174 0.000120 -0.000014 -0.000005 15 C -0.000180 -0.000174 4.686614 0.545951 -0.019560 -0.034850 16 C 0.003651 0.000120 0.545951 4.963354 0.523670 -0.035587 17 C -0.000131 -0.000014 -0.019560 0.523670 4.867563 0.550484 18 C -0.000005 -0.000005 -0.034850 -0.035587 0.550484 4.853907 19 C -0.000014 -0.000130 -0.019565 -0.046647 -0.026648 0.550508 20 C 0.000120 0.003644 0.546003 -0.040210 -0.046645 -0.035588 21 H 0.000041 0.000709 -0.046440 0.006109 0.000380 0.004842 22 H 0.000000 0.000003 0.003761 0.000833 0.004578 -0.043247 23 H -0.000000 -0.000000 0.000704 0.004685 -0.043063 0.358749 24 H 0.000003 0.000000 0.003761 -0.039690 0.356537 -0.043246 25 H 0.000713 0.000041 -0.046451 0.354553 -0.045683 0.004842 26 H 0.005175 -0.004076 -0.031689 0.003532 -0.000190 0.000010 27 H -0.004074 0.005176 -0.031687 -0.004229 0.000128 0.000010 19 20 21 22 23 24 1 C 0.006503 -0.054084 -0.008783 -0.000172 0.000006 -0.000172 2 C -0.000089 -0.004178 0.000230 -0.000001 0.000000 -0.000001 3 C 0.000001 0.000024 -0.000035 -0.000000 0.000000 -0.000000 4 O -0.000000 -0.000001 0.000000 0.000000 -0.000000 0.000000 5 C 0.000000 -0.000001 -0.000000 -0.000000 0.000000 -0.000000 6 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 7 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 8 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 9 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 10 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 11 H -0.000000 -0.000002 -0.000001 -0.000000 0.000000 -0.000000 12 O -0.000000 -0.000006 0.000001 -0.000000 0.000000 -0.000000 13 H -0.000014 0.000120 0.000041 0.000000 -0.000000 0.000003 14 H -0.000130 0.003644 0.000709 0.000003 -0.000000 0.000000 15 C -0.019565 0.546003 -0.046440 0.003761 0.000704 0.003761 16 C -0.046647 -0.040210 0.006109 0.000833 0.004685 -0.039690 17 C -0.026648 -0.046645 0.000380 0.004578 -0.043063 0.356537 18 C 0.550508 -0.035588 0.004842 -0.043247 0.358749 -0.043246 19 C 4.867576 0.523639 -0.045686 0.356536 -0.043063 0.004578 20 C 0.523639 4.963329 0.354551 -0.039688 0.004685 0.000833 21 H -0.045686 0.354551 0.611101 -0.005676 -0.000183 0.000018 22 H 0.356536 -0.039688 -0.005676 0.599337 -0.005549 -0.000190 23 H -0.043063 0.004685 -0.000183 -0.005549 0.599814 -0.005548 24 H 0.004578 0.000833 0.000018 -0.000190 -0.005548 0.599337 25 H 0.000380 0.006108 -0.000184 0.000018 -0.000183 -0.005676 26 H 0.000129 -0.004228 0.005067 -0.000006 -0.000000 0.000003 27 H -0.000190 0.003528 0.000039 0.000003 -0.000000 -0.000006 25 26 27 1 C -0.008780 0.369008 0.369014 2 C 0.000230 -0.039322 -0.039333 3 C -0.000035 -0.002205 -0.002206 4 O 0.000000 0.000073 0.000073 5 C -0.000000 -0.000001 -0.000001 6 C -0.000000 0.000000 0.000000 7 H -0.000000 -0.000000 -0.000000 8 H -0.000000 -0.000000 0.000000 9 H 0.000000 0.000000 -0.000000 10 H -0.000001 -0.000003 0.000002 11 H 0.000000 0.000002 -0.000003 12 O 0.000001 0.004227 0.004234 13 H 0.000713 0.005175 -0.004074 14 H 0.000041 -0.004076 0.005176 15 C -0.046451 -0.031689 -0.031687 16 C 0.354553 0.003532 -0.004229 17 C -0.045683 -0.000190 0.000128 18 C 0.004842 0.000010 0.000010 19 C 0.000380 0.000129 -0.000190 20 C 0.006108 -0.004228 0.003528 21 H -0.000184 0.005067 0.000039 22 H 0.000018 -0.000006 0.000003 23 H -0.000183 -0.000000 -0.000000 24 H -0.005676 0.000003 -0.000006 25 H 0.611111 0.000039 0.005060 26 H 0.000039 0.559731 -0.030775 27 H 0.005060 -0.030775 0.559709 Mulliken charges: 1 1 C -0.348393 2 C -0.385687 3 C 0.617589 4 O -0.448898 5 C -0.037409 6 C -0.454614 7 H 0.150385 8 H 0.169394 9 H 0.169391 10 H 0.146488 11 H 0.146493 12 O -0.446960 13 H 0.170802 14 H 0.170792 15 C 0.164416 16 C -0.181815 17 C -0.127820 18 C -0.131189 19 C -0.127817 20 C -0.181833 21 H 0.123901 22 H 0.129459 23 H 0.128947 24 H 0.129458 25 H 0.123895 26 H 0.165500 27 H 0.165527 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017367 2 C -0.044094 3 C 0.617589 4 O -0.448898 5 C 0.255573 6 C 0.034556 12 O -0.446960 15 C 0.164416 16 C -0.057919 17 C 0.001638 18 C -0.002242 19 C 0.001641 20 C -0.057933 APT charges: 1 1 C 0.141647 2 C -0.069242 3 C 1.254796 4 O -0.941497 5 C 0.543396 6 C 0.057501 7 H -0.018236 8 H -0.004490 9 H -0.004489 10 H -0.064253 11 H -0.064263 12 O -0.779130 13 H 0.001087 14 H 0.001063 15 C 0.073554 16 C -0.063893 17 C 0.008935 18 C -0.041631 19 C 0.008936 20 C -0.063877 21 H 0.014743 22 H 0.009487 23 H 0.013036 24 H 0.009488 25 H 0.014740 26 H -0.018714 27 H -0.018694 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.104239 2 C -0.067092 3 C 1.254796 4 O -0.941497 5 C 0.414879 6 C 0.030286 12 O -0.779130 15 C 0.073554 16 C -0.049153 17 C 0.018423 18 C -0.028594 19 C 0.018423 20 C -0.049134 Electronic spatial extent (au): = 3836.1843 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8463 Y= -4.0300 Z= 0.0018 Tot= 4.1179 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.1287 YY= -83.5938 ZZ= -71.4701 XY= 9.3069 XZ= -0.0029 YZ= 0.0074 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2688 YY= -6.1962 ZZ= 5.9274 XY= 9.3069 XZ= -0.0029 YZ= 0.0074 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.9455 YYY= -11.3415 ZZZ= -0.0029 XYY= -1.6033 XXY= -50.8178 XXZ= 0.0298 XZZ= -2.0227 YZZ= 2.6037 YYZ= 0.0065 XYZ= 0.0073 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4009.9732 YYYY= -651.8610 ZZZZ= -333.9393 XXXY= -4.6212 XXXZ= 0.0377 YYYX= 42.6008 YYYZ= 0.0125 ZZZX= 0.0219 ZZZY= 0.0171 XXYY= -812.4887 XXZZ= -702.0645 YYZZ= -160.5612 XXYZ= 0.0479 YYXZ= -0.0394 ZZXY= -12.9908 N-N= 7.360181610213D+02 E-N=-2.815801335266D+03 KE= 5.725940113130D+02 Exact polarizability: 142.530 -16.712 95.521 0.016 0.021 109.026 Approx polarizability: 180.187 -35.995 149.572 0.032 0.041 183.510 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.2314 -0.1150 -0.0012 -0.0006 0.0009 2.9108 Low frequencies --- 20.4182 40.2952 57.0811 Diagonal vibrational polarizability: 24.8532675 10.5636914 110.6535691 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 -- 20.4076 40.2917 57.0811 Red. masses -- 3.8438 2.7439 4.2426 Frc consts -- 0.0009 0.0026 0.0081 IR Inten -- 0.9268 2.3625 1.0450 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.02 0.00 0.00 -0.17 0.02 0.15 -0.00 2 6 -0.00 0.00 0.03 0.00 0.00 -0.06 0.04 0.13 0.00 3 6 -0.00 0.00 0.07 -0.00 0.00 0.04 0.01 0.06 0.00 4 8 -0.00 -0.00 -0.01 0.00 -0.00 0.04 0.06 -0.02 0.00 5 6 -0.00 -0.00 -0.14 0.00 -0.00 -0.14 0.18 -0.02 0.00 6 6 -0.00 -0.00 -0.13 0.00 0.00 0.11 0.22 -0.15 -0.00 7 1 -0.00 -0.00 -0.24 0.00 -0.00 -0.04 0.32 -0.15 -0.00 8 1 0.03 -0.09 -0.08 0.20 -0.13 0.28 0.19 -0.20 -0.00 9 1 -0.03 0.09 -0.08 -0.20 0.13 0.28 0.19 -0.20 -0.00 10 1 -0.03 0.08 -0.19 -0.19 0.12 -0.31 0.21 0.02 0.00 11 1 0.03 -0.08 -0.19 0.19 -0.12 -0.31 0.21 0.03 0.00 12 8 -0.00 0.00 0.16 -0.00 0.00 0.15 -0.07 0.05 0.00 13 1 -0.01 0.00 0.03 -0.07 -0.03 -0.04 0.07 0.13 0.00 14 1 0.01 -0.00 0.03 0.07 0.03 -0.04 0.07 0.13 -0.00 15 6 -0.00 -0.00 0.01 0.00 0.00 -0.09 -0.01 0.10 -0.00 16 6 -0.11 -0.18 0.00 0.09 -0.00 -0.04 -0.04 0.04 -0.00 17 6 -0.11 -0.18 -0.00 0.09 -0.00 0.05 -0.13 -0.10 -0.00 18 6 0.00 0.00 -0.00 -0.00 -0.00 0.09 -0.17 -0.18 0.00 19 6 0.11 0.18 -0.00 -0.09 0.00 0.05 -0.13 -0.10 0.00 20 6 0.11 0.18 0.00 -0.09 0.00 -0.04 -0.04 0.04 0.00 21 1 0.20 0.32 0.00 -0.15 0.01 -0.08 -0.02 0.08 -0.00 22 1 0.20 0.32 -0.01 -0.16 0.00 0.08 -0.16 -0.16 0.00 23 1 0.00 0.00 -0.01 -0.00 -0.00 0.16 -0.24 -0.29 0.00 24 1 -0.20 -0.32 -0.00 0.16 -0.00 0.08 -0.16 -0.16 0.00 25 1 -0.20 -0.32 0.00 0.15 -0.01 -0.08 -0.02 0.08 -0.00 26 1 0.01 0.00 0.01 -0.00 0.09 -0.24 0.03 0.15 0.00 27 1 -0.01 -0.00 0.01 0.00 -0.09 -0.24 0.03 0.15 -0.00 4 5 6 A A A Frequencies -- 64.1082 91.3196 120.0226 Red. masses -- 2.4806 2.1044 3.8750 Frc consts -- 0.0060 0.0103 0.0329 IR Inten -- 0.2381 2.3715 0.4616 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.00 -0.00 -0.05 0.00 0.00 0.01 2 6 0.00 0.00 0.06 0.00 0.00 0.28 0.00 -0.00 0.01 3 6 0.00 0.00 -0.05 0.00 -0.00 0.06 0.00 -0.00 0.01 4 8 0.00 -0.00 -0.11 -0.00 -0.00 -0.04 0.00 0.00 0.36 5 6 0.00 -0.00 -0.18 -0.00 -0.00 -0.02 0.00 -0.00 -0.06 6 6 0.00 -0.00 0.18 -0.00 0.00 -0.06 -0.00 0.00 -0.10 7 1 0.00 -0.00 0.11 -0.00 0.00 -0.06 -0.00 -0.00 -0.53 8 1 0.25 -0.07 0.36 -0.02 -0.00 -0.07 0.08 -0.35 0.09 9 1 -0.25 0.07 0.36 0.02 0.00 -0.07 -0.08 0.35 0.09 10 1 -0.23 0.05 -0.34 0.02 -0.01 -0.01 -0.08 0.27 -0.22 11 1 0.23 -0.05 -0.34 -0.02 0.01 -0.01 0.08 -0.27 -0.22 12 8 -0.00 0.00 -0.09 0.00 -0.00 -0.03 -0.00 -0.00 -0.23 13 1 0.06 -0.03 0.09 0.01 -0.30 0.51 0.01 0.00 0.01 14 1 -0.06 0.03 0.08 -0.01 0.30 0.51 -0.01 -0.00 0.01 15 6 -0.00 0.00 0.07 0.00 0.00 -0.04 0.00 0.00 0.01 16 6 -0.04 0.02 0.04 0.02 0.01 -0.03 -0.00 0.00 0.01 17 6 -0.05 0.02 -0.02 0.02 0.01 -0.02 -0.00 0.00 0.00 18 6 -0.00 -0.00 -0.04 0.00 0.00 -0.01 -0.00 -0.00 -0.00 19 6 0.05 -0.02 -0.02 -0.02 -0.01 -0.02 0.00 -0.00 0.00 20 6 0.04 -0.02 0.04 -0.02 -0.01 -0.03 0.00 -0.00 0.01 21 1 0.08 -0.04 0.07 -0.03 -0.01 -0.03 0.01 -0.00 0.01 22 1 0.08 -0.04 -0.04 -0.04 -0.02 -0.01 0.01 -0.00 -0.00 23 1 -0.00 -0.00 -0.09 0.00 0.00 0.00 -0.00 -0.00 -0.00 24 1 -0.08 0.04 -0.04 0.04 0.02 -0.01 -0.01 0.00 -0.00 25 1 -0.08 0.04 0.07 0.03 0.01 -0.03 -0.01 0.00 0.01 26 1 0.00 -0.05 0.15 0.09 0.20 -0.20 0.00 -0.00 0.01 27 1 -0.00 0.05 0.15 -0.09 -0.20 -0.20 -0.00 0.00 0.01 7 8 9 A A A Frequencies -- 156.5887 220.7594 262.5066 Red. masses -- 4.2344 7.0970 3.7117 Frc consts -- 0.0612 0.2038 0.1507 IR Inten -- 1.0982 5.5301 2.2693 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.08 0.00 -0.11 -0.11 0.00 0.04 0.08 -0.00 2 6 0.11 -0.06 -0.00 0.03 -0.21 0.00 0.07 0.09 -0.00 3 6 0.08 -0.13 0.00 0.15 -0.07 0.00 0.05 -0.00 0.00 4 8 0.08 -0.11 -0.00 0.06 0.10 -0.00 0.16 -0.12 0.00 5 6 -0.08 -0.10 0.00 0.10 0.10 -0.00 0.11 -0.11 -0.00 6 6 -0.17 0.14 -0.00 0.14 -0.00 0.00 0.01 0.19 -0.00 7 1 -0.38 0.15 0.00 0.24 -0.01 -0.00 -0.30 0.21 0.01 8 1 -0.10 0.24 -0.00 0.11 -0.05 0.00 0.12 0.36 -0.01 9 1 -0.10 0.24 0.00 0.11 -0.05 -0.00 0.12 0.35 0.00 10 1 -0.13 -0.17 -0.00 0.12 0.12 0.00 0.07 -0.16 -0.01 11 1 -0.13 -0.17 0.00 0.12 0.12 -0.00 0.07 -0.16 0.00 12 8 0.07 -0.13 0.00 0.41 -0.05 0.00 -0.10 -0.02 -0.00 13 1 0.17 -0.06 -0.00 0.05 -0.20 -0.01 0.09 0.09 0.00 14 1 0.17 -0.06 0.00 0.05 -0.20 0.01 0.09 0.09 -0.00 15 6 0.06 0.18 -0.00 -0.13 -0.02 -0.00 -0.06 -0.06 0.00 16 6 0.04 0.16 -0.00 -0.17 0.00 -0.01 -0.12 -0.12 -0.01 17 6 -0.06 -0.01 -0.00 -0.15 0.07 -0.01 -0.05 0.00 -0.00 18 6 -0.13 -0.12 0.00 -0.13 0.13 -0.00 0.03 0.15 -0.00 19 6 -0.06 -0.01 0.00 -0.15 0.07 0.01 -0.05 0.00 0.00 20 6 0.04 0.16 0.00 -0.17 0.00 0.01 -0.12 -0.12 0.01 21 1 0.07 0.21 -0.00 -0.22 -0.02 -0.00 -0.16 -0.17 0.00 22 1 -0.09 -0.07 0.00 -0.12 0.08 0.00 -0.03 0.02 0.00 23 1 -0.22 -0.29 0.00 -0.09 0.20 -0.00 0.12 0.32 -0.00 24 1 -0.09 -0.07 -0.00 -0.12 0.08 -0.00 -0.03 0.02 -0.00 25 1 0.07 0.21 0.00 -0.22 -0.02 0.00 -0.16 -0.17 -0.00 26 1 -0.06 0.06 0.00 -0.19 -0.12 -0.00 0.09 0.08 0.00 27 1 -0.06 0.06 -0.00 -0.19 -0.12 0.00 0.09 0.08 -0.00 10 11 12 A A A Frequencies -- 265.5028 338.9107 357.5775 Red. masses -- 1.1786 2.3487 3.4859 Frc consts -- 0.0490 0.1589 0.2626 IR Inten -- 0.5486 0.3770 0.0714 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 -0.00 0.20 -0.11 -0.18 -0.00 2 6 -0.00 -0.00 0.00 -0.00 -0.00 0.07 -0.13 -0.12 -0.00 3 6 -0.00 0.00 0.01 -0.00 0.00 0.03 -0.06 0.01 -0.00 4 8 -0.00 0.00 0.08 0.00 -0.00 -0.01 0.01 -0.02 -0.00 5 6 -0.00 0.00 -0.08 0.00 -0.00 -0.01 0.17 0.00 0.00 6 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.15 0.19 -0.00 7 1 0.00 -0.00 0.59 -0.00 0.00 0.00 -0.10 0.20 -0.00 8 1 -0.06 0.47 -0.24 0.01 0.00 0.00 0.24 0.33 -0.01 9 1 0.06 -0.48 -0.24 -0.01 -0.00 0.00 0.24 0.33 0.01 10 1 -0.06 0.09 -0.16 0.00 -0.00 -0.00 0.18 0.02 -0.00 11 1 0.06 -0.09 -0.16 -0.00 0.00 -0.00 0.18 0.02 0.00 12 8 0.00 0.00 -0.01 -0.00 0.00 -0.02 -0.11 0.01 0.00 13 1 -0.00 0.00 0.00 0.03 0.10 -0.01 -0.20 -0.11 -0.00 14 1 0.00 -0.00 0.00 -0.03 -0.10 -0.01 -0.20 -0.11 0.00 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.15 -0.03 -0.05 0.00 16 6 0.00 0.00 0.00 0.05 -0.04 -0.13 0.05 0.08 0.00 17 6 0.00 -0.00 0.00 0.07 -0.03 0.01 0.03 0.04 0.00 18 6 -0.00 -0.00 0.00 -0.00 -0.00 0.06 -0.05 -0.10 -0.00 19 6 0.00 0.00 0.00 -0.07 0.03 0.01 0.03 0.04 -0.00 20 6 0.00 0.00 0.00 -0.05 0.04 -0.13 0.05 0.08 -0.00 21 1 0.00 0.00 0.00 -0.12 0.09 -0.18 0.09 0.14 -0.00 22 1 0.00 -0.00 0.00 -0.15 0.07 0.06 0.05 0.07 -0.00 23 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.13 -0.12 -0.23 -0.00 24 1 -0.00 -0.00 0.00 0.15 -0.07 0.06 0.05 0.07 0.00 25 1 0.00 0.00 0.00 0.12 -0.09 -0.18 0.09 0.14 0.00 26 1 0.00 0.00 -0.00 0.16 -0.33 0.45 -0.14 -0.18 -0.01 27 1 -0.00 -0.00 -0.00 -0.16 0.33 0.45 -0.13 -0.18 0.01 13 14 15 A A A Frequencies -- 417.4104 491.1321 548.7858 Red. masses -- 2.9942 4.2282 2.2138 Frc consts -- 0.3074 0.6009 0.3928 IR Inten -- 0.0001 0.0584 3.4948 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.01 -0.08 0.11 -0.00 0.00 0.00 -0.03 2 6 -0.00 -0.00 -0.00 0.01 -0.09 0.00 0.00 0.00 0.06 3 6 -0.00 -0.00 -0.00 -0.09 -0.13 0.00 -0.00 -0.00 0.29 4 8 -0.00 0.00 0.00 -0.16 0.05 -0.00 -0.00 0.00 -0.07 5 6 0.00 0.00 0.00 0.05 0.10 -0.00 0.00 0.00 -0.02 6 6 0.00 0.00 -0.00 0.11 0.10 -0.00 0.00 0.00 -0.00 7 1 -0.00 0.00 -0.00 0.05 0.10 -0.00 0.00 0.00 0.01 8 1 -0.00 0.00 -0.00 0.13 0.14 -0.00 0.02 0.01 0.01 9 1 0.00 0.00 -0.00 0.13 0.14 0.00 -0.02 -0.01 0.01 10 1 -0.00 0.00 0.00 0.09 0.17 -0.00 0.00 -0.02 -0.01 11 1 0.00 -0.00 0.00 0.09 0.17 0.00 -0.00 0.02 -0.01 12 8 -0.00 -0.00 0.00 -0.04 -0.13 0.00 -0.00 -0.00 -0.11 13 1 -0.00 -0.00 -0.00 0.11 -0.07 -0.00 -0.27 0.48 -0.33 14 1 0.00 0.00 -0.00 0.11 -0.07 0.00 0.27 -0.48 -0.33 15 6 -0.00 -0.00 0.01 0.07 0.25 -0.00 -0.00 -0.00 0.01 16 6 -0.11 -0.18 0.01 0.02 -0.03 0.04 0.00 -0.00 0.01 17 6 0.10 0.18 -0.00 -0.01 -0.12 0.04 0.00 0.00 -0.00 18 6 -0.00 -0.00 -0.00 0.18 0.09 -0.00 -0.00 -0.00 -0.00 19 6 -0.10 -0.18 -0.00 -0.01 -0.12 -0.04 -0.00 -0.00 -0.00 20 6 0.11 0.18 0.01 0.02 -0.03 -0.04 -0.00 0.00 0.01 21 1 0.23 0.39 0.01 -0.04 -0.25 0.00 0.00 -0.00 0.01 22 1 -0.22 -0.39 -0.00 -0.17 -0.30 -0.01 0.00 -0.00 -0.01 23 1 -0.00 -0.00 -0.01 0.23 0.18 -0.00 -0.00 -0.00 -0.00 24 1 0.22 0.39 -0.00 -0.17 -0.30 0.01 -0.00 0.00 -0.01 25 1 -0.23 -0.39 0.01 -0.04 -0.25 -0.00 -0.00 0.00 0.01 26 1 0.00 0.00 -0.01 -0.18 0.10 -0.00 0.04 0.14 -0.13 27 1 -0.00 -0.00 -0.01 -0.18 0.10 0.00 -0.03 -0.14 -0.13 16 17 18 A A A Frequencies -- 553.6851 563.1567 630.9765 Red. masses -- 5.2445 4.1587 5.0355 Frc consts -- 0.9473 0.7771 1.1812 IR Inten -- 30.2352 7.4808 0.3543 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 0.04 -0.00 -0.05 0.22 0.00 -0.15 0.03 0.00 2 6 -0.20 0.06 0.00 0.00 0.12 -0.00 0.09 -0.11 0.00 3 6 -0.02 0.14 0.00 -0.07 -0.11 -0.00 0.17 -0.02 0.00 4 8 0.09 -0.09 -0.00 -0.15 -0.01 0.00 0.25 0.06 -0.00 5 6 0.03 -0.21 0.00 0.03 -0.01 0.00 -0.07 0.19 -0.00 6 6 -0.07 -0.05 0.00 0.05 0.04 -0.00 -0.03 -0.01 -0.00 7 1 -0.24 -0.05 -0.00 -0.09 0.05 -0.00 0.40 -0.03 0.00 8 1 -0.01 0.03 -0.00 0.10 0.12 -0.01 -0.18 -0.25 0.01 9 1 -0.01 0.03 0.00 0.10 0.12 0.01 -0.18 -0.25 -0.01 10 1 -0.00 -0.23 -0.00 0.07 0.05 -0.00 -0.12 0.08 0.01 11 1 -0.00 -0.23 0.00 0.07 0.05 0.00 -0.12 0.08 -0.01 12 8 0.20 0.17 -0.00 0.12 -0.11 0.00 -0.20 -0.05 0.00 13 1 -0.28 0.06 -0.01 0.18 0.12 0.01 0.09 -0.09 -0.01 14 1 -0.28 0.06 0.01 0.17 0.12 -0.01 0.09 -0.09 0.01 15 6 -0.09 0.15 -0.00 -0.19 -0.13 0.00 -0.15 0.05 0.00 16 6 0.02 0.00 0.09 -0.02 -0.05 0.06 -0.03 -0.03 0.10 17 6 0.02 -0.06 0.08 0.08 0.08 0.05 0.03 0.03 0.10 18 6 0.18 -0.04 -0.00 0.02 -0.19 0.00 0.11 -0.13 -0.00 19 6 0.02 -0.06 -0.08 0.08 0.08 -0.05 0.03 0.03 -0.10 20 6 0.02 0.00 -0.09 -0.02 -0.05 -0.06 -0.04 -0.03 -0.10 21 1 0.08 -0.15 -0.01 0.18 0.13 -0.01 0.09 -0.05 -0.03 22 1 -0.12 -0.11 -0.02 0.17 0.38 -0.02 -0.03 0.19 -0.03 23 1 0.18 -0.04 -0.00 0.01 -0.20 0.00 0.11 -0.13 0.00 24 1 -0.12 -0.11 0.02 0.17 0.38 0.02 -0.03 0.19 0.03 25 1 0.08 -0.15 0.02 0.18 0.13 0.01 0.10 -0.05 0.03 26 1 -0.28 0.04 -0.01 0.05 0.21 0.01 -0.25 0.01 0.01 27 1 -0.28 0.04 0.01 0.05 0.21 -0.01 -0.25 0.01 -0.01 19 20 21 A A A Frequencies -- 636.7449 716.6286 768.7789 Red. masses -- 6.3208 1.8714 1.8515 Frc consts -- 1.5099 0.5663 0.6447 IR Inten -- 0.0094 23.4572 22.8165 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.04 -0.00 0.00 0.00 -0.01 0.01 -0.00 2 6 0.00 -0.00 -0.01 -0.00 0.01 0.00 0.01 -0.07 0.00 3 6 0.00 -0.00 0.01 0.01 -0.01 -0.00 -0.01 0.03 0.00 4 8 0.00 0.00 -0.00 0.01 0.00 0.00 -0.02 0.01 -0.00 5 6 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.03 0.00 6 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 7 1 0.00 -0.00 -0.00 0.03 0.00 0.00 -0.07 -0.01 -0.00 8 1 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.01 0.02 -0.00 9 1 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.01 0.02 0.00 10 1 -0.00 -0.00 -0.00 -0.01 0.01 0.00 0.01 -0.02 -0.00 11 1 0.00 0.00 -0.00 -0.01 0.01 -0.00 0.01 -0.02 0.00 12 8 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.04 -0.00 13 1 -0.03 -0.00 -0.01 0.01 0.01 0.00 -0.01 -0.06 -0.01 14 1 0.03 0.00 -0.01 0.01 0.01 -0.00 -0.01 -0.06 0.01 15 6 -0.00 -0.00 -0.14 -0.07 -0.10 0.00 0.10 0.15 -0.00 16 6 -0.21 0.12 -0.20 0.04 0.07 0.01 -0.04 -0.08 -0.02 17 6 -0.22 0.13 0.24 -0.08 -0.13 0.01 0.01 -0.01 -0.03 18 6 0.00 0.00 0.14 0.05 0.06 -0.00 -0.08 -0.09 0.00 19 6 0.22 -0.13 0.24 -0.08 -0.13 -0.01 0.01 -0.01 0.03 20 6 0.21 -0.12 -0.20 0.04 0.07 -0.01 -0.04 -0.08 0.02 21 1 0.09 -0.05 -0.28 0.26 0.44 -0.01 0.05 0.10 0.02 22 1 0.10 -0.06 0.32 0.08 0.17 -0.01 0.31 0.44 0.00 23 1 -0.00 -0.00 -0.29 0.30 0.48 -0.00 0.24 0.46 -0.00 24 1 -0.10 0.06 0.32 0.08 0.17 0.00 0.31 0.44 -0.00 25 1 -0.09 0.05 -0.28 0.26 0.44 0.01 0.05 0.10 -0.02 26 1 0.01 0.05 -0.08 0.03 -0.00 0.01 -0.11 0.00 -0.00 27 1 -0.01 -0.05 -0.08 0.03 -0.00 -0.01 -0.11 0.00 0.00 22 23 24 A A A Frequencies -- 797.8420 805.3786 834.3795 Red. masses -- 1.4199 4.5414 1.1004 Frc consts -- 0.5325 1.7356 0.4514 IR Inten -- 3.7449 2.3623 1.6868 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.10 0.19 -0.13 -0.00 -0.00 0.00 0.02 2 6 -0.00 0.00 -0.07 0.20 -0.12 0.00 -0.00 0.00 0.01 3 6 0.00 0.00 0.13 -0.01 0.09 0.00 0.00 -0.00 -0.02 4 8 0.00 -0.00 -0.03 -0.14 0.05 -0.00 0.00 -0.00 -0.02 5 6 -0.00 0.00 0.01 0.04 -0.12 0.00 -0.00 0.00 0.07 6 6 0.00 0.00 0.01 -0.02 -0.05 0.00 -0.00 0.00 0.05 7 1 0.00 0.00 -0.04 -0.39 -0.04 -0.00 0.00 -0.00 -0.18 8 1 -0.08 -0.01 -0.04 0.09 0.15 -0.02 -0.43 -0.08 -0.18 9 1 0.08 0.01 -0.04 0.09 0.15 0.02 0.43 0.08 -0.18 10 1 -0.10 -0.00 -0.05 0.09 -0.01 -0.01 -0.44 0.05 -0.22 11 1 0.10 0.00 -0.05 0.09 -0.01 0.01 0.44 -0.05 -0.22 12 8 0.00 -0.00 -0.03 -0.04 0.11 -0.00 -0.00 0.00 0.01 13 1 -0.23 -0.34 0.18 0.21 -0.11 -0.01 0.02 0.06 -0.03 14 1 0.23 0.34 0.18 0.21 -0.11 0.01 -0.02 -0.06 -0.03 15 6 -0.00 -0.00 0.00 -0.03 0.02 -0.00 -0.00 0.00 0.00 16 6 0.00 0.01 0.03 -0.05 0.03 0.13 -0.00 -0.00 -0.00 17 6 -0.01 0.01 0.01 -0.09 0.05 0.17 0.00 -0.00 -0.00 18 6 0.00 0.00 -0.01 0.11 -0.06 0.00 -0.00 0.00 0.00 19 6 0.01 -0.01 0.01 -0.09 0.05 -0.17 -0.00 0.00 -0.00 20 6 -0.00 -0.01 0.03 -0.05 0.03 -0.13 0.00 0.00 -0.00 21 1 0.03 0.02 0.03 -0.00 -0.01 -0.11 -0.01 -0.01 -0.01 22 1 0.04 0.00 -0.01 -0.26 0.15 -0.06 -0.01 -0.00 0.00 23 1 -0.00 -0.00 -0.03 0.10 -0.07 -0.00 -0.00 0.00 0.01 24 1 -0.04 -0.00 -0.01 -0.26 0.15 0.06 0.01 0.00 0.00 25 1 -0.03 -0.02 0.03 -0.00 -0.01 0.11 0.01 0.01 -0.01 26 1 -0.09 -0.45 0.22 0.20 -0.14 0.01 0.01 0.07 -0.04 27 1 0.09 0.45 0.22 0.20 -0.14 -0.01 -0.01 -0.07 -0.04 25 26 27 A A A Frequencies -- 861.5603 868.6132 926.0565 Red. masses -- 1.2490 2.9224 1.4815 Frc consts -- 0.5462 1.2991 0.7486 IR Inten -- 0.0202 1.3186 1.7134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.14 0.11 -0.00 -0.05 0.01 0.00 2 6 -0.00 -0.00 -0.01 0.16 -0.15 0.00 0.04 0.01 -0.00 3 6 0.00 0.00 0.01 0.02 0.07 0.00 0.02 0.00 0.00 4 8 -0.00 -0.00 -0.00 -0.04 0.07 -0.00 -0.01 0.03 -0.00 5 6 0.00 -0.00 -0.00 0.04 -0.08 0.00 0.02 -0.01 0.00 6 6 -0.00 -0.00 -0.00 -0.04 -0.06 0.00 -0.02 -0.02 0.00 7 1 -0.00 0.00 0.00 -0.35 -0.05 -0.00 -0.12 -0.02 -0.00 8 1 0.00 0.00 0.00 0.04 0.10 -0.02 0.01 0.03 -0.01 9 1 -0.00 -0.00 0.00 0.04 0.10 0.02 0.01 0.03 0.01 10 1 0.00 -0.00 0.00 0.08 0.01 -0.01 0.04 0.02 -0.00 11 1 -0.00 0.00 0.00 0.08 0.01 0.01 0.04 0.02 0.00 12 8 -0.00 -0.00 -0.00 -0.05 0.10 -0.00 -0.01 0.00 -0.00 13 1 -0.01 -0.02 0.01 0.30 -0.11 -0.02 0.09 0.01 -0.00 14 1 0.01 0.02 0.01 0.30 -0.11 0.02 0.09 0.01 0.00 15 6 0.00 0.00 0.00 -0.08 -0.07 0.00 -0.05 -0.06 0.00 16 6 -0.04 -0.07 -0.00 0.02 -0.02 -0.06 0.05 0.08 -0.01 17 6 -0.04 -0.06 -0.00 0.05 -0.03 -0.09 0.01 -0.01 -0.02 18 6 0.00 0.00 0.00 -0.01 0.08 -0.00 -0.05 -0.08 0.00 19 6 0.04 0.06 -0.00 0.06 -0.03 0.09 0.01 -0.01 0.02 20 6 0.04 0.07 -0.00 0.02 -0.02 0.06 0.05 0.08 0.01 21 1 -0.25 -0.44 0.01 0.13 0.17 0.06 -0.27 -0.46 0.01 22 1 -0.24 -0.42 0.00 0.07 -0.20 0.04 0.03 -0.01 0.01 23 1 -0.00 -0.00 -0.00 -0.21 -0.28 0.00 0.29 0.51 -0.00 24 1 0.24 0.42 0.00 0.07 -0.20 -0.04 0.03 -0.01 -0.01 25 1 0.25 0.44 0.01 0.13 0.17 -0.06 -0.27 -0.46 -0.01 26 1 -0.00 -0.02 0.01 -0.26 0.08 0.01 -0.02 0.01 0.00 27 1 0.00 0.02 0.01 -0.26 0.08 -0.01 -0.02 0.01 -0.00 28 29 30 A A A Frequencies -- 965.6510 976.0681 994.5822 Red. masses -- 1.3489 2.3159 1.2505 Frc consts -- 0.7411 1.3000 0.7288 IR Inten -- 0.0034 6.9849 0.0889 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 0.04 0.00 0.01 0.00 -0.00 2 6 0.00 -0.00 0.00 0.08 -0.09 0.00 -0.01 -0.00 0.00 3 6 -0.00 -0.00 -0.00 -0.09 0.05 0.00 0.00 -0.00 -0.00 4 8 -0.00 -0.00 0.00 -0.04 -0.13 0.00 0.00 0.00 -0.00 5 6 -0.00 -0.00 0.00 -0.12 -0.03 -0.00 0.01 0.00 0.00 6 6 0.00 0.00 -0.00 0.11 0.15 -0.00 -0.01 -0.01 0.00 7 1 0.00 0.00 0.00 0.72 0.12 0.00 -0.03 -0.01 -0.00 8 1 0.00 0.00 0.00 -0.02 -0.18 0.05 -0.00 0.01 -0.00 9 1 -0.00 -0.00 0.00 -0.02 -0.18 -0.05 -0.00 0.01 0.00 10 1 0.00 0.00 0.00 -0.23 -0.20 -0.00 0.01 0.01 0.00 11 1 -0.00 -0.00 0.00 -0.23 -0.20 0.00 0.01 0.01 -0.00 12 8 0.00 0.00 0.00 0.02 0.10 -0.00 -0.00 -0.00 0.00 13 1 -0.00 0.01 -0.00 0.16 -0.08 -0.01 -0.02 -0.00 -0.00 14 1 0.00 -0.01 -0.00 0.16 -0.08 0.01 -0.02 -0.00 0.00 15 6 -0.00 -0.00 -0.00 -0.03 -0.03 0.00 0.00 -0.00 -0.00 16 6 0.04 0.07 0.00 0.01 0.01 -0.00 -0.02 -0.03 -0.00 17 6 -0.05 -0.08 -0.00 0.01 0.00 -0.01 0.04 0.07 0.00 18 6 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.04 -0.08 0.00 19 6 0.05 0.08 -0.00 0.01 0.00 0.01 0.04 0.07 -0.00 20 6 -0.04 -0.07 0.00 0.01 0.01 0.00 -0.02 -0.03 0.00 21 1 0.24 0.41 -0.01 -0.03 -0.05 0.00 0.14 0.25 0.00 22 1 -0.25 -0.44 0.00 -0.02 -0.05 0.01 -0.26 -0.44 0.00 23 1 0.00 0.00 -0.00 0.05 0.09 -0.00 0.28 0.47 -0.00 24 1 0.25 0.44 0.00 -0.02 -0.05 -0.01 -0.26 -0.44 -0.00 25 1 -0.24 -0.41 -0.01 -0.03 -0.05 -0.00 0.14 0.25 -0.00 26 1 0.00 -0.00 0.00 -0.01 0.03 0.01 0.00 0.00 0.00 27 1 -0.00 0.00 0.00 -0.01 0.03 -0.01 0.00 0.00 -0.00 31 32 33 A A A Frequencies -- 1018.3787 1022.7900 1057.8533 Red. masses -- 6.2504 1.9285 2.6203 Frc consts -- 3.8192 1.1886 1.7276 IR Inten -- 0.6246 3.4466 0.7208 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.00 0.00 0.00 0.16 0.05 0.12 -0.00 2 6 -0.01 -0.02 0.00 -0.00 -0.00 -0.15 -0.07 -0.12 0.00 3 6 -0.00 0.00 -0.00 0.00 0.00 0.13 -0.03 0.00 -0.00 4 8 0.01 0.00 0.00 0.00 0.00 -0.02 0.03 -0.01 0.00 5 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.04 0.02 -0.00 6 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.01 -0.00 7 1 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.04 -0.01 -0.00 8 1 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.04 -0.02 -0.00 9 1 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.04 -0.02 0.00 10 1 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.04 0.03 0.00 11 1 0.00 0.00 0.00 0.00 0.01 0.00 0.04 0.03 -0.00 12 8 -0.00 0.00 0.00 -0.00 -0.00 -0.03 -0.00 0.02 -0.00 13 1 0.00 -0.01 -0.00 0.10 -0.33 0.12 -0.08 -0.11 -0.01 14 1 0.00 -0.01 0.00 -0.10 0.33 0.12 -0.08 -0.11 0.01 15 6 -0.03 0.02 -0.00 0.00 0.00 0.06 0.02 -0.05 0.00 16 6 0.16 -0.10 0.36 -0.02 0.01 -0.06 0.05 -0.02 -0.06 17 6 0.03 -0.01 -0.07 0.03 -0.02 -0.03 -0.03 0.01 0.18 18 6 -0.33 0.19 -0.00 -0.00 0.00 0.04 -0.12 0.07 -0.00 19 6 0.03 -0.01 0.07 -0.03 0.02 -0.03 -0.03 0.01 -0.18 20 6 0.16 -0.10 -0.36 0.02 -0.01 -0.06 0.05 -0.02 0.06 21 1 0.13 -0.04 -0.40 0.06 -0.01 -0.05 0.26 -0.21 0.21 22 1 -0.03 -0.01 0.08 -0.12 0.07 0.03 0.25 -0.14 -0.37 23 1 -0.32 0.21 -0.00 -0.00 0.00 0.19 -0.13 0.08 -0.00 24 1 -0.03 -0.01 -0.08 0.12 -0.07 0.03 0.25 -0.14 0.37 25 1 0.14 -0.04 0.40 -0.06 0.01 -0.05 0.26 -0.21 -0.21 26 1 0.03 0.01 0.01 -0.37 0.35 -0.14 0.05 0.10 0.01 27 1 0.03 0.01 -0.01 0.37 -0.35 -0.14 0.05 0.10 -0.01 34 35 36 A A A Frequencies -- 1062.5661 1076.6959 1114.1316 Red. masses -- 3.3880 3.6764 1.5746 Frc consts -- 2.2538 2.5110 1.1516 IR Inten -- 13.3524 22.8009 1.8379 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 -0.21 0.00 0.06 0.09 -0.00 -0.00 -0.00 -0.05 2 6 0.16 0.24 -0.00 -0.09 -0.05 0.00 0.00 0.00 0.06 3 6 0.06 -0.01 0.00 0.17 -0.01 -0.00 -0.00 -0.00 -0.06 4 8 -0.06 0.03 -0.00 -0.01 0.21 -0.00 -0.00 -0.00 0.01 5 6 -0.08 -0.06 0.00 -0.21 -0.21 0.00 -0.00 0.00 0.00 6 6 0.07 0.02 0.00 0.19 -0.00 0.00 0.00 0.00 -0.00 7 1 0.09 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.10 0.03 0.01 0.32 0.16 -0.00 0.01 0.00 0.00 9 1 0.10 0.03 -0.01 0.32 0.16 0.00 -0.01 -0.00 0.00 10 1 -0.10 -0.07 -0.00 -0.28 -0.25 -0.02 -0.00 -0.00 0.00 11 1 -0.10 -0.07 0.00 -0.28 -0.25 0.02 0.00 0.00 0.00 12 8 -0.00 -0.03 0.00 -0.05 -0.05 0.00 0.00 0.00 0.01 13 1 0.20 0.23 0.01 -0.33 -0.05 -0.01 -0.17 0.10 -0.03 14 1 0.20 0.23 -0.01 -0.33 -0.05 0.01 0.17 -0.10 -0.03 15 6 0.02 0.05 -0.00 -0.01 -0.02 0.00 0.00 0.00 0.05 16 6 0.02 -0.04 -0.03 0.00 0.01 -0.00 -0.09 0.05 -0.04 17 6 -0.00 0.00 0.10 -0.00 0.00 -0.00 0.04 -0.03 -0.05 18 6 -0.08 0.05 -0.00 0.00 -0.00 0.00 0.00 0.00 0.08 19 6 -0.00 0.00 -0.10 -0.00 0.00 0.00 -0.04 0.03 -0.05 20 6 0.02 -0.03 0.03 0.00 0.01 0.00 0.09 -0.05 -0.04 21 1 0.24 -0.03 0.14 -0.02 -0.03 -0.00 0.37 -0.22 0.15 22 1 0.18 -0.12 -0.23 -0.00 0.00 0.00 -0.22 0.13 0.06 23 1 -0.09 0.06 -0.00 0.00 -0.00 0.00 0.00 0.00 0.52 24 1 0.18 -0.12 0.23 -0.00 0.00 -0.00 0.22 -0.13 0.06 25 1 0.24 -0.03 -0.14 -0.02 -0.03 0.00 -0.37 0.22 0.15 26 1 -0.23 -0.19 -0.02 0.05 0.09 0.01 -0.05 -0.13 0.04 27 1 -0.23 -0.19 0.02 0.05 0.09 -0.01 0.05 0.13 0.04 37 38 39 A A A Frequencies -- 1145.4057 1181.9410 1186.9960 Red. masses -- 2.7120 1.2217 1.4726 Frc consts -- 2.0963 1.0056 1.2225 IR Inten -- 99.9866 0.7939 4.4217 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 0.00 0.00 0.00 0.02 0.00 0.00 -0.00 2 6 -0.02 0.01 -0.00 0.00 0.00 0.06 0.00 -0.00 -0.02 3 6 -0.07 -0.04 0.00 0.00 -0.00 -0.08 0.00 0.00 0.02 4 8 0.01 0.19 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.05 5 6 0.16 -0.20 0.00 0.00 0.00 0.04 0.00 0.00 0.16 6 6 -0.11 0.12 -0.00 0.00 -0.00 -0.03 -0.00 -0.00 -0.10 7 1 0.50 0.08 0.00 0.00 0.00 0.06 0.00 0.00 0.21 8 1 -0.30 -0.37 0.08 0.10 0.01 0.03 0.34 0.03 0.09 9 1 -0.30 -0.37 -0.08 -0.10 -0.01 0.03 -0.34 -0.03 0.09 10 1 0.12 -0.18 -0.02 -0.05 0.09 -0.03 -0.18 0.49 -0.14 11 1 0.12 -0.18 0.02 0.05 -0.09 -0.03 0.19 -0.49 -0.14 12 8 -0.01 -0.05 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 13 1 0.13 0.03 -0.00 -0.44 0.06 -0.02 0.11 -0.02 0.00 14 1 0.13 0.03 0.00 0.44 -0.06 -0.01 -0.11 0.02 0.00 15 6 0.01 0.00 -0.00 0.00 0.00 0.04 -0.00 -0.00 -0.01 16 6 -0.00 -0.00 0.00 0.03 -0.02 -0.02 -0.01 0.00 0.01 17 6 -0.00 0.00 0.00 -0.02 0.01 -0.00 0.01 -0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 19 6 -0.00 0.00 -0.00 0.02 -0.01 -0.00 -0.01 0.00 0.00 20 6 -0.00 -0.00 -0.00 -0.03 0.02 -0.02 0.01 -0.00 0.01 21 1 -0.01 0.01 -0.01 -0.17 0.09 -0.12 0.05 -0.03 0.04 22 1 -0.01 0.00 -0.00 0.06 -0.04 -0.03 -0.03 0.02 0.02 23 1 0.00 -0.00 0.00 -0.00 -0.00 -0.03 -0.00 -0.00 -0.01 24 1 -0.01 0.00 0.00 -0.06 0.04 -0.03 0.03 -0.02 0.02 25 1 -0.01 0.01 0.01 0.17 -0.09 -0.12 -0.05 0.03 0.04 26 1 0.04 -0.01 -0.00 -0.46 -0.01 -0.00 0.14 0.01 -0.00 27 1 0.04 -0.01 0.00 0.46 0.01 -0.00 -0.14 -0.01 -0.00 40 41 42 A A A Frequencies -- 1192.7324 1202.7016 1213.7831 Red. masses -- 1.0965 2.8901 1.1537 Frc consts -- 0.9190 2.4631 1.0014 IR Inten -- 0.0002 350.7092 2.4052 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 0.03 0.03 -0.00 0.01 -0.00 0.00 2 6 0.00 -0.00 -0.01 0.05 0.01 0.00 0.00 -0.00 -0.00 3 6 0.00 0.00 0.01 0.28 0.06 -0.00 0.02 0.00 0.00 4 8 -0.00 -0.00 -0.00 -0.19 -0.09 0.00 -0.01 -0.01 0.00 5 6 0.00 0.00 0.00 0.12 0.03 -0.00 0.01 0.00 -0.00 6 6 -0.00 0.00 -0.00 -0.07 0.06 0.00 -0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.19 0.04 -0.00 0.01 0.00 -0.00 8 1 0.00 0.00 0.00 -0.17 -0.16 0.03 -0.01 -0.01 0.00 9 1 -0.00 -0.00 0.00 -0.17 -0.16 -0.03 -0.01 -0.01 -0.00 10 1 -0.00 0.01 -0.00 0.08 -0.12 0.01 0.00 -0.01 0.00 11 1 0.00 -0.01 -0.00 0.08 -0.12 -0.01 0.00 -0.01 -0.00 12 8 -0.00 -0.00 -0.00 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 13 1 0.06 -0.01 0.00 -0.53 -0.00 -0.02 -0.03 -0.00 0.00 14 1 -0.06 0.01 0.00 -0.53 -0.00 0.02 -0.03 -0.00 -0.00 15 6 -0.00 -0.00 -0.01 -0.04 -0.00 0.00 -0.01 0.01 -0.00 16 6 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.04 0.03 0.03 17 6 -0.03 0.02 -0.02 0.00 -0.00 -0.01 0.04 -0.02 0.02 18 6 0.00 0.00 0.06 -0.01 0.00 -0.00 0.01 -0.00 0.00 19 6 0.03 -0.02 -0.02 0.00 -0.00 0.01 0.04 -0.02 -0.02 20 6 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.04 0.03 -0.03 21 1 -0.10 0.06 -0.07 0.08 -0.06 0.06 -0.36 0.21 -0.24 22 1 0.36 -0.21 -0.24 -0.03 0.01 0.03 0.38 -0.22 -0.25 23 1 0.00 0.00 0.69 -0.00 0.00 -0.00 0.01 -0.00 0.00 24 1 -0.36 0.21 -0.24 -0.03 0.01 -0.03 0.38 -0.22 0.25 25 1 0.10 -0.06 -0.07 0.08 -0.06 -0.06 -0.36 0.21 0.24 26 1 0.07 0.00 0.00 -0.17 0.00 0.01 0.01 0.01 -0.00 27 1 -0.07 -0.00 0.00 -0.17 0.00 -0.01 0.01 0.01 0.00 43 44 45 A A A Frequencies -- 1233.7519 1309.8513 1329.4185 Red. masses -- 2.4729 1.1762 1.7533 Frc consts -- 2.2177 1.1890 1.8257 IR Inten -- 0.1041 0.2685 120.6243 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.08 0.00 0.00 0.00 0.06 -0.16 -0.01 0.00 2 6 0.02 0.01 -0.00 0.00 0.00 -0.04 -0.10 -0.03 -0.00 3 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.14 0.03 -0.00 4 8 -0.00 -0.00 0.00 0.00 0.00 0.02 -0.05 -0.03 0.00 5 6 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.02 0.02 -0.00 6 6 0.00 -0.00 0.00 0.00 -0.00 -0.07 -0.00 0.00 0.00 7 1 -0.00 -0.00 -0.00 -0.00 0.00 0.09 0.00 0.00 -0.00 8 1 0.00 0.00 -0.00 0.19 0.02 0.04 -0.02 -0.01 -0.00 9 1 0.00 0.00 0.00 -0.19 -0.02 0.04 -0.02 -0.01 0.00 10 1 0.00 -0.00 0.00 -0.29 -0.39 -0.00 -0.02 -0.08 0.01 11 1 0.00 -0.00 -0.00 0.29 0.39 -0.00 -0.02 -0.08 -0.01 12 8 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.01 -0.00 13 1 -0.04 0.02 -0.00 -0.33 -0.10 0.02 0.34 0.03 -0.01 14 1 -0.04 0.02 0.00 0.33 0.10 0.02 0.34 0.03 0.01 15 6 0.26 -0.18 -0.00 -0.00 -0.00 -0.05 0.07 0.00 -0.00 16 6 0.04 -0.02 0.01 -0.01 0.00 0.02 0.01 -0.01 -0.01 17 6 -0.06 0.04 0.07 0.01 -0.01 0.01 -0.01 0.01 0.01 18 6 0.02 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 19 6 -0.06 0.04 -0.07 -0.01 0.01 0.01 -0.01 0.01 -0.01 20 6 0.04 -0.02 -0.01 0.01 -0.00 0.02 0.01 -0.01 0.01 21 1 -0.30 0.16 -0.24 0.07 -0.04 0.06 -0.05 0.05 -0.04 22 1 -0.22 0.13 0.03 0.05 -0.03 -0.03 -0.05 0.03 0.01 23 1 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 24 1 -0.22 0.13 -0.03 -0.05 0.03 -0.03 -0.05 0.03 -0.01 25 1 -0.30 0.16 0.24 -0.07 0.04 0.06 -0.05 0.05 0.04 26 1 -0.43 0.07 -0.02 0.25 0.14 -0.03 0.57 0.09 -0.01 27 1 -0.43 0.07 0.02 -0.25 -0.14 -0.03 0.57 0.09 0.01 46 47 48 A A A Frequencies -- 1332.9196 1361.1754 1371.3307 Red. masses -- 1.2399 3.7905 1.2433 Frc consts -- 1.2979 4.1379 1.3776 IR Inten -- 0.6504 0.0025 0.2840 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.06 -0.00 0.00 0.01 0.00 0.00 0.00 2 6 -0.00 0.00 0.04 -0.00 -0.00 -0.03 0.00 0.00 0.02 3 6 0.00 0.00 0.03 0.00 0.00 -0.01 -0.00 -0.00 0.01 4 8 -0.00 -0.00 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 5 6 -0.00 0.00 0.02 0.00 0.00 -0.01 -0.00 -0.00 0.00 6 6 0.00 -0.00 -0.06 0.00 0.00 0.01 -0.00 -0.00 -0.01 7 1 -0.00 0.00 0.09 -0.00 -0.00 -0.02 0.00 0.00 0.01 8 1 0.17 0.01 0.04 -0.03 -0.00 -0.01 0.01 0.00 0.00 9 1 -0.17 -0.01 0.04 0.03 0.00 -0.01 -0.01 -0.00 0.00 10 1 -0.29 -0.36 -0.01 0.05 0.06 0.00 -0.03 -0.03 -0.00 11 1 0.29 0.36 -0.01 -0.05 -0.06 0.00 0.03 0.03 -0.00 12 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 13 1 0.38 0.11 -0.02 -0.19 -0.08 0.01 0.13 0.05 -0.01 14 1 -0.38 -0.11 -0.02 0.19 0.08 0.01 -0.13 -0.05 -0.01 15 6 0.00 0.00 0.07 0.00 0.00 0.19 -0.00 -0.00 -0.09 16 6 0.01 -0.01 -0.02 0.17 -0.09 -0.10 0.05 -0.03 -0.02 17 6 -0.03 0.02 -0.02 -0.14 0.08 -0.10 0.02 -0.01 0.03 18 6 0.00 0.00 0.02 0.00 0.00 0.22 0.00 0.00 0.05 19 6 0.03 -0.02 -0.02 0.14 -0.08 -0.10 -0.02 0.01 0.03 20 6 -0.01 0.01 -0.02 -0.17 0.09 -0.10 -0.05 0.03 -0.02 21 1 -0.09 0.05 -0.07 0.21 -0.12 0.15 0.36 -0.20 0.25 22 1 -0.08 0.05 0.05 -0.08 0.05 0.05 0.27 -0.16 -0.16 23 1 0.00 0.00 0.01 -0.00 -0.00 -0.29 -0.00 -0.00 -0.28 24 1 0.08 -0.05 0.05 0.08 -0.05 0.05 -0.27 0.16 -0.16 25 1 0.09 -0.05 -0.07 -0.21 0.12 0.15 -0.36 0.20 0.25 26 1 -0.18 -0.14 0.03 0.43 0.05 0.01 -0.27 -0.02 -0.01 27 1 0.18 0.14 0.03 -0.43 -0.05 0.01 0.27 0.02 -0.01 49 50 51 A A A Frequencies -- 1410.5884 1418.9317 1449.4495 Red. masses -- 1.6962 1.2531 1.3194 Frc consts -- 1.9886 1.4865 1.6332 IR Inten -- 68.6689 6.4310 16.4904 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.01 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 2 6 0.18 -0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 3 6 -0.10 -0.01 0.00 0.04 -0.00 0.00 -0.02 0.00 -0.00 4 8 0.03 0.02 -0.00 0.00 -0.03 0.00 -0.01 0.02 -0.00 5 6 0.00 -0.01 0.00 -0.08 -0.08 0.00 0.07 0.05 -0.00 6 6 -0.01 -0.00 0.00 -0.08 0.02 -0.00 -0.12 -0.07 -0.00 7 1 0.02 -0.00 0.00 0.39 0.00 0.00 0.50 -0.08 0.00 8 1 0.02 0.01 0.01 0.23 0.08 0.14 0.34 0.34 0.10 9 1 0.02 0.01 -0.01 0.23 0.08 -0.14 0.34 0.34 -0.10 10 1 -0.01 0.03 -0.02 0.36 0.45 0.04 -0.19 -0.28 -0.03 11 1 -0.01 0.03 0.02 0.36 0.45 -0.04 -0.19 -0.28 0.03 12 8 0.01 -0.01 0.00 -0.01 0.01 -0.00 0.00 -0.01 0.00 13 1 -0.53 -0.04 -0.03 -0.00 0.01 -0.01 0.02 -0.02 0.02 14 1 -0.53 -0.04 0.03 -0.00 0.01 0.01 0.02 -0.02 -0.02 15 6 0.03 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 16 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 17 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 18 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 19 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 20 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 21 1 -0.01 0.02 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 22 1 -0.02 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 23 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 24 1 -0.02 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 25 1 -0.01 0.02 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 26 1 0.42 0.09 -0.01 0.02 0.01 -0.00 -0.02 -0.01 0.00 27 1 0.42 0.09 0.01 0.02 0.01 0.00 -0.02 -0.01 -0.00 52 53 54 A A A Frequencies -- 1486.2834 1501.3876 1514.6269 Red. masses -- 1.0796 2.1946 1.0396 Frc consts -- 1.4052 2.9147 1.4051 IR Inten -- 7.4572 4.9258 5.4988 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.00 0.00 0.00 0.03 0.00 -0.00 0.00 2 6 0.00 -0.08 0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 3 6 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 4 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 5 6 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 6 6 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.05 7 1 0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.71 8 1 -0.01 0.03 -0.02 -0.00 -0.00 0.00 -0.18 -0.46 0.05 9 1 -0.01 0.03 0.02 0.00 0.00 0.00 0.18 0.46 0.05 10 1 0.04 -0.05 0.05 -0.00 -0.00 -0.00 0.04 -0.00 0.00 11 1 0.04 -0.05 -0.05 0.00 0.00 -0.00 -0.04 0.00 0.00 12 8 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 13 1 -0.02 0.52 -0.43 0.02 0.01 0.00 -0.00 -0.00 0.00 14 1 -0.02 0.53 0.43 -0.02 -0.01 0.00 0.00 0.00 0.00 15 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.17 -0.00 0.00 0.00 16 6 -0.00 0.00 0.00 0.08 -0.05 0.05 -0.00 0.00 -0.00 17 6 -0.00 0.00 -0.00 -0.12 0.07 0.01 0.00 -0.00 -0.00 18 6 0.00 -0.00 0.00 -0.00 -0.00 -0.13 -0.00 0.00 0.00 19 6 -0.00 0.00 0.00 0.12 -0.07 0.01 -0.00 0.00 -0.00 20 6 -0.00 0.00 -0.00 -0.08 0.05 0.05 0.00 -0.00 -0.00 21 1 0.00 -0.00 0.00 0.12 -0.07 0.21 -0.00 0.00 -0.00 22 1 0.01 -0.01 -0.01 -0.25 0.14 0.27 0.00 -0.00 -0.00 23 1 0.00 -0.00 -0.00 0.00 0.00 0.62 -0.00 -0.00 -0.00 24 1 0.01 -0.01 0.01 0.25 -0.14 0.27 -0.00 0.00 -0.00 25 1 0.00 -0.00 -0.00 -0.12 0.07 0.21 0.00 -0.00 -0.00 26 1 -0.00 -0.12 0.10 -0.18 0.03 -0.01 0.00 0.00 -0.00 27 1 -0.00 -0.12 -0.10 0.18 -0.03 -0.01 -0.00 -0.00 -0.00 55 56 57 A A A Frequencies -- 1517.8250 1527.9941 1547.2286 Red. masses -- 1.0960 1.0495 1.1308 Frc consts -- 1.4876 1.4437 1.5949 IR Inten -- 6.5036 2.6544 4.9474 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 2 6 0.00 -0.02 0.00 -0.00 -0.01 0.00 0.01 0.01 -0.00 3 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 0.00 0.00 4 8 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.01 -0.00 5 6 -0.00 0.00 -0.00 0.04 0.00 0.00 -0.05 0.06 -0.00 6 6 0.00 -0.00 0.00 -0.03 0.04 -0.00 -0.01 0.02 -0.00 7 1 0.01 -0.00 -0.00 -0.28 0.03 -0.00 -0.18 0.02 -0.00 8 1 -0.02 0.02 -0.02 0.32 -0.32 0.34 0.19 -0.18 0.20 9 1 -0.02 0.02 0.02 0.32 -0.32 -0.34 0.19 -0.18 -0.20 10 1 0.02 -0.02 0.02 -0.26 0.13 -0.21 0.32 -0.34 0.36 11 1 0.02 -0.02 -0.02 -0.26 0.13 0.21 0.32 -0.34 -0.36 12 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 13 1 0.00 0.11 -0.10 0.01 0.06 -0.05 0.00 -0.05 0.04 14 1 0.00 0.11 0.10 0.01 0.06 0.05 0.00 -0.05 -0.04 15 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.01 -0.00 16 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.02 17 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.02 18 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.01 0.00 19 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.01 0.02 20 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.02 21 1 0.01 -0.00 0.00 0.00 -0.00 0.00 0.07 -0.04 0.03 22 1 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.07 -0.04 -0.04 23 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 -0.00 24 1 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.07 -0.04 0.04 25 1 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.07 -0.04 -0.03 26 1 -0.07 0.52 -0.44 -0.01 0.02 -0.02 -0.00 0.01 -0.01 27 1 -0.07 0.52 0.44 -0.01 0.02 0.02 -0.00 0.01 0.01 58 59 60 A A A Frequencies -- 1547.2764 1643.8462 1665.9865 Red. masses -- 2.0720 5.4574 5.5934 Frc consts -- 2.9227 8.6887 9.1467 IR Inten -- 8.6338 1.0186 5.9084 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 0.00 0.00 0.03 0.03 -0.02 0.00 2 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 3 6 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 4 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 5 6 0.02 -0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 6 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 7 1 0.07 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 8 1 -0.07 0.07 -0.08 0.00 0.00 0.00 -0.00 0.00 -0.00 9 1 -0.07 0.07 0.08 -0.00 -0.00 0.00 -0.00 0.00 0.00 10 1 -0.12 0.13 -0.14 -0.00 -0.00 0.00 0.00 -0.00 0.00 11 1 -0.12 0.13 0.14 0.00 0.00 0.00 0.00 -0.00 -0.00 12 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 13 1 0.01 0.00 -0.00 0.01 0.00 0.00 -0.01 0.00 0.00 14 1 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.00 15 6 0.11 -0.07 -0.00 -0.00 -0.00 -0.30 -0.19 0.11 -0.00 16 6 -0.05 0.03 0.09 -0.09 0.05 0.19 0.26 -0.15 -0.09 17 6 -0.09 0.05 -0.10 -0.06 0.04 -0.21 -0.24 0.14 -0.07 18 6 0.09 -0.05 0.00 0.00 0.00 0.36 0.12 -0.07 0.00 19 6 -0.09 0.05 0.10 0.06 -0.04 -0.21 -0.24 0.14 0.07 20 6 -0.05 0.03 -0.09 0.09 -0.05 0.19 0.26 -0.15 0.09 21 1 0.34 -0.19 0.15 -0.26 0.15 -0.03 -0.27 0.15 -0.27 22 1 0.35 -0.21 -0.18 -0.21 0.12 -0.05 0.21 -0.12 -0.23 23 1 0.10 -0.06 -0.00 -0.00 -0.00 -0.49 0.13 -0.08 0.00 24 1 0.35 -0.21 0.18 0.21 -0.12 -0.05 0.21 -0.12 0.23 25 1 0.34 -0.19 -0.15 0.26 -0.15 -0.03 -0.27 0.15 0.27 26 1 -0.02 0.04 -0.03 -0.16 0.04 -0.02 0.02 -0.00 -0.01 27 1 -0.02 0.04 0.03 0.16 -0.04 -0.02 0.02 -0.00 0.01 61 62 63 A A A Frequencies -- 1841.0338 3037.0092 3045.0302 Red. masses -- 11.9832 1.0580 1.0581 Frc consts -- 23.9302 5.7495 5.7805 IR Inten -- 286.0729 26.5886 17.7409 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 2 6 0.02 -0.05 0.00 0.00 -0.04 0.00 -0.00 0.06 -0.00 3 6 -0.11 0.79 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 4 8 0.02 -0.03 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 6 -0.03 -0.03 0.00 -0.05 0.03 -0.00 -0.03 0.02 -0.00 6 6 0.01 0.01 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 7 1 0.01 0.00 0.00 -0.00 0.06 -0.00 -0.00 0.04 -0.00 8 1 -0.01 -0.01 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.01 9 1 -0.01 -0.01 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.01 10 1 0.02 0.10 -0.03 0.27 -0.18 -0.47 0.19 -0.13 -0.34 11 1 0.02 0.10 0.03 0.27 -0.18 0.48 0.19 -0.13 0.34 12 8 0.05 -0.51 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 13 1 0.14 -0.10 0.07 -0.02 0.24 0.33 0.03 -0.33 -0.46 14 1 0.14 -0.10 -0.07 -0.02 0.24 -0.33 0.03 -0.33 0.46 15 6 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 16 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 17 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 18 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 19 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 20 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 21 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 22 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 23 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 24 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 25 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 26 1 -0.04 0.02 0.01 0.00 -0.02 -0.03 -0.01 0.05 0.07 27 1 -0.04 0.02 -0.01 0.00 -0.02 0.03 -0.01 0.05 -0.07 64 65 66 A A A Frequencies -- 3064.2879 3072.3289 3074.6616 Red. masses -- 1.0356 1.1015 1.0605 Frc consts -- 5.7291 6.1259 5.9066 IR Inten -- 16.9238 0.0000 17.9870 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.01 0.07 -0.00 2 6 -0.00 0.00 -0.00 0.00 -0.00 -0.08 -0.00 0.01 0.00 3 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 4 8 -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 0.03 -0.00 0.00 -0.00 6 6 -0.04 -0.02 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 7 1 0.01 0.64 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 8 1 0.25 -0.19 -0.44 -0.02 0.02 0.03 0.00 -0.00 -0.00 9 1 0.25 -0.19 0.44 0.02 -0.02 0.03 0.00 -0.00 0.00 10 1 -0.01 0.01 0.02 0.13 -0.08 -0.21 0.01 -0.01 -0.02 11 1 -0.01 0.01 -0.02 -0.13 0.08 -0.21 0.01 -0.01 0.02 12 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 13 1 0.00 -0.00 -0.00 -0.03 0.39 0.50 0.00 -0.06 -0.08 14 1 0.00 -0.00 0.00 0.03 -0.39 0.50 0.00 -0.06 0.08 15 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 16 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 17 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 18 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 19 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 20 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 21 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 0.01 22 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 23 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 24 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 25 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 26 1 -0.00 0.00 0.01 0.01 -0.09 -0.12 0.05 -0.40 -0.57 27 1 -0.00 0.00 -0.01 -0.01 0.09 -0.12 0.05 -0.40 0.57 67 68 69 A A A Frequencies -- 3082.7162 3116.8314 3135.4774 Red. masses -- 1.1081 1.1048 1.1021 Frc consts -- 6.2042 6.3238 6.3836 IR Inten -- 27.9082 13.9256 22.2026 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.01 0.00 -0.00 -0.09 -0.00 -0.00 0.00 2 6 0.00 -0.00 -0.03 0.00 -0.00 -0.02 -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 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 5 6 0.00 -0.00 -0.09 0.00 -0.00 -0.00 0.00 -0.00 0.00 6 6 -0.00 0.00 0.02 -0.00 0.00 0.00 0.03 -0.09 0.00 7 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.03 0.76 -0.00 8 1 0.06 -0.05 -0.10 0.00 -0.00 -0.01 -0.21 0.14 0.38 9 1 -0.06 0.05 -0.10 -0.00 0.00 -0.01 -0.21 0.14 -0.38 10 1 -0.32 0.20 0.52 -0.01 0.01 0.02 -0.03 0.02 0.04 11 1 0.32 -0.20 0.52 0.01 -0.01 0.02 -0.03 0.02 -0.04 12 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 13 1 -0.01 0.15 0.19 -0.01 0.11 0.14 -0.00 0.00 0.00 14 1 0.01 -0.15 0.19 0.01 -0.11 0.14 -0.00 0.00 -0.00 15 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 17 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 21 1 0.00 0.00 -0.00 0.01 -0.01 -0.02 -0.00 -0.00 0.00 22 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 23 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 24 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 25 1 -0.00 -0.00 -0.00 -0.01 0.01 -0.02 -0.00 -0.00 -0.00 26 1 0.01 -0.05 -0.07 -0.05 0.41 0.54 0.00 0.00 0.00 27 1 -0.01 0.05 -0.07 0.05 -0.41 0.54 0.00 0.00 -0.00 70 71 72 A A A Frequencies -- 3146.0746 3170.5190 3171.4928 Red. masses -- 1.1045 1.0862 1.0878 Frc consts -- 6.4410 6.4331 6.4466 IR Inten -- 25.6646 11.6636 7.0118 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 2 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 4 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.00 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 6 0.00 -0.00 -0.09 0.00 0.00 -0.00 -0.00 -0.00 -0.00 7 1 0.00 0.00 -0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 8 1 -0.33 0.24 0.56 -0.00 0.00 0.00 -0.00 0.00 0.00 9 1 0.33 -0.24 0.56 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 1 -0.07 0.04 0.11 -0.00 0.00 0.00 -0.00 0.00 0.00 11 1 0.07 -0.04 0.11 -0.00 0.00 -0.00 0.00 -0.00 0.00 12 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.01 14 1 0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 0.01 15 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 16 6 0.00 -0.00 0.00 -0.02 0.01 -0.05 -0.02 0.01 -0.05 17 6 -0.00 0.00 0.00 -0.01 0.01 0.03 -0.01 0.00 0.02 18 6 0.00 -0.00 -0.00 0.02 -0.01 -0.00 -0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 -0.01 0.01 -0.03 0.01 -0.00 0.02 20 6 -0.00 0.00 0.00 -0.02 0.01 0.04 0.02 -0.01 -0.05 21 1 0.00 -0.00 -0.00 0.24 -0.15 -0.50 -0.28 0.17 0.58 22 1 0.00 -0.00 0.00 0.15 -0.08 0.30 -0.11 0.06 -0.23 23 1 -0.00 0.00 0.00 -0.20 0.11 -0.00 0.00 -0.00 0.00 24 1 -0.00 0.00 0.00 0.15 -0.09 -0.31 0.11 -0.06 -0.22 25 1 -0.00 0.00 -0.00 0.25 -0.15 0.52 0.27 -0.17 0.56 26 1 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.02 0.02 27 1 0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.02 0.02 73 74 75 A A A Frequencies -- 3185.7676 3194.8546 3207.5477 Red. masses -- 1.0893 1.0936 1.0978 Frc consts -- 6.5134 6.5769 6.6544 IR Inten -- 5.9663 40.6800 22.4335 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 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 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 8 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 9 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 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 0.00 -0.00 0.00 0.00 -0.00 -0.00 12 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 14 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 15 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 16 6 -0.01 0.01 -0.03 -0.01 0.01 -0.02 0.01 -0.00 0.01 17 6 0.02 -0.01 -0.03 0.03 -0.01 -0.05 -0.02 0.01 0.04 18 6 -0.05 0.03 -0.00 0.00 -0.00 0.00 -0.05 0.03 -0.00 19 6 0.02 -0.01 0.03 -0.03 0.01 -0.05 -0.02 0.01 -0.04 20 6 -0.01 0.01 0.03 0.01 -0.01 -0.02 0.01 -0.00 -0.01 21 1 0.15 -0.09 -0.31 -0.11 0.07 0.22 -0.07 0.04 0.13 22 1 -0.16 0.09 -0.33 0.28 -0.16 0.57 0.20 -0.12 0.42 23 1 0.58 -0.34 0.00 -0.00 0.00 -0.01 0.60 -0.35 0.00 24 1 -0.16 0.09 0.33 -0.28 0.16 0.57 0.20 -0.12 -0.42 25 1 0.15 -0.09 0.31 0.11 -0.07 0.22 -0.07 0.04 -0.13 26 1 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 27 1 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Molecular mass: 178.09938 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1075.156729 5844.270047 6244.257926 X 0.999840 0.017910 -0.000003 Y -0.017910 0.999840 0.000057 Z 0.000004 -0.000057 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08056 0.01482 0.01387 Rotational constants (GHZ): 1.67858 0.30881 0.28902 Zero-point vibrational energy 601386.6 (Joules/Mol) 143.73485 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 29.36 57.97 82.13 92.24 131.39 (Kelvin) 172.69 225.30 317.62 377.69 382.00 487.62 514.47 600.56 706.63 789.58 796.63 810.26 907.83 916.13 1031.07 1106.10 1147.92 1158.76 1200.49 1239.59 1249.74 1332.39 1389.36 1404.34 1430.98 1465.22 1471.57 1522.01 1528.80 1549.13 1602.99 1647.98 1700.55 1707.82 1716.08 1730.42 1746.36 1775.09 1884.58 1912.74 1917.77 1958.43 1973.04 2029.52 2041.53 2085.43 2138.43 2160.16 2179.21 2183.81 2198.44 2226.12 2226.19 2365.13 2396.98 2648.84 4369.58 4381.12 4408.83 4420.40 4423.75 4435.34 4484.43 4511.25 4526.50 4561.67 4563.07 4583.61 4596.68 4614.95 Zero-point correction= 0.229056 (Hartree/Particle) Thermal correction to Energy= 0.242021 Thermal correction to Enthalpy= 0.242965 Thermal correction to Gibbs Free Energy= 0.186931 Sum of electronic and zero-point Energies= -577.831057 Sum of electronic and thermal Energies= -577.818093 Sum of electronic and thermal Enthalpies= -577.817148 Sum of electronic and thermal Free Energies= -577.873182 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 151.870 47.187 117.933 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 32.040 Vibrational 150.093 41.225 44.455 Vibration 1 0.593 1.986 6.594 Vibration 2 0.594 1.981 5.245 Vibration 3 0.596 1.975 4.556 Vibration 4 0.597 1.971 4.327 Vibration 5 0.602 1.955 3.632 Vibration 6 0.609 1.933 3.100 Vibration 7 0.620 1.895 2.591 Vibration 8 0.647 1.809 1.953 Vibration 9 0.670 1.741 1.645 Vibration 10 0.671 1.736 1.625 Vibration 11 0.719 1.598 1.217 Vibration 12 0.733 1.560 1.133 Vibration 13 0.780 1.432 0.901 Vibration 14 0.847 1.270 0.681 Vibration 15 0.904 1.142 0.547 Vibration 16 0.909 1.132 0.537 Vibration 17 0.919 1.111 0.518 Q Log10(Q) Ln(Q) Total Bot 0.104199D-85 -85.982136 -197.981185 Total V=0 0.237817D+20 19.376242 44.615447 Vib (Bot) 0.497427-100 -100.303271 -230.956816 Vib (Bot) 1 0.101502D+02 1.006474 2.317491 Vib (Bot) 2 0.513502D+01 0.710542 1.636084 Vib (Bot) 3 0.361890D+01 0.558577 1.286171 Vib (Bot) 4 0.321957D+01 0.507798 1.169247 Vib (Bot) 5 0.225097D+01 0.352369 0.811359 Vib (Bot) 6 0.170265D+01 0.231125 0.532184 Vib (Bot) 7 0.129240D+01 0.111397 0.256501 Vib (Bot) 8 0.895728D+00 -0.047824 -0.110118 Vib (Bot) 9 0.738995D+00 -0.131358 -0.302464 Vib (Bot) 10 0.729564D+00 -0.136937 -0.315308 Vib (Bot) 11 0.548264D+00 -0.261010 -0.600999 Vib (Bot) 12 0.513414D+00 -0.289532 -0.666673 Vib (Bot) 13 0.421494D+00 -0.375209 -0.863950 Vib (Bot) 14 0.337265D+00 -0.472028 -1.086885 Vib (Bot) 15 0.286296D+00 -0.543185 -1.250730 Vib (Bot) 16 0.282429D+00 -0.549091 -1.264329 Vib (Bot) 17 0.275135D+00 -0.560454 -1.290494 Vib (V=0) 0.113529D+06 5.055108 11.639816 Vib (V=0) 1 0.106625D+02 1.027859 2.366732 Vib (V=0) 2 0.565931D+01 0.752763 1.733301 Vib (V=0) 3 0.415328D+01 0.618391 1.423899 Vib (V=0) 4 0.375816D+01 0.574975 1.323930 Vib (V=0) 5 0.280583D+01 0.448061 1.031699 Vib (V=0) 6 0.227454D+01 0.356894 0.821780 Vib (V=0) 7 0.188575D+01 0.275484 0.634325 Vib (V=0) 8 0.152583D+01 0.183506 0.422539 Vib (V=0) 9 0.139225D+01 0.143718 0.330923 Vib (V=0) 10 0.138446D+01 0.141279 0.325308 Vib (V=0) 11 0.124202D+01 0.094128 0.216739 Vib (V=0) 12 0.121665D+01 0.085167 0.196105 Vib (V=0) 13 0.115396D+01 0.062189 0.143195 Vib (V=0) 14 0.110312D+01 0.042621 0.098138 Vib (V=0) 15 0.107616D+01 0.031879 0.073403 Vib (V=0) 16 0.107425D+01 0.031106 0.071625 Vib (V=0) 17 0.107070D+01 0.029668 0.068313 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.934216D+08 7.970447 18.352634 Rotational 0.224227D+07 6.350687 14.622997 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001206 0.000000101 -0.000000374 2 6 -0.000001213 -0.000006935 -0.000000122 3 6 0.000003050 -0.000000839 0.000000504 4 8 0.000001801 0.000001515 -0.000002547 5 6 -0.000000026 0.000003246 -0.000000197 6 6 -0.000001195 -0.000001369 0.000001020 7 1 -0.000000323 -0.000000318 0.000000112 8 1 -0.000000064 -0.000000067 0.000000053 9 1 -0.000000772 0.000000224 -0.000000616 10 1 -0.000000813 -0.000000967 0.000002103 11 1 -0.000000156 -0.000000759 0.000000097 12 8 -0.000003212 -0.000000500 0.000000188 13 1 0.000000938 0.000000406 0.000000510 14 1 0.000001130 0.000003328 -0.000000155 15 6 0.000002512 0.000009936 0.000007274 16 6 0.000005124 -0.000004571 -0.000003082 17 6 -0.000004535 -0.000003067 -0.000001546 18 6 -0.000000523 0.000004889 0.000003339 19 6 0.000005911 -0.000003562 -0.000000477 20 6 -0.000005357 -0.000001537 -0.000002696 21 1 -0.000000143 -0.000000328 -0.000000229 22 1 0.000000050 0.000000414 -0.000000795 23 1 0.000000421 -0.000000159 -0.000001523 24 1 0.000001632 0.000000852 -0.000000616 25 1 -0.000002508 0.000000656 -0.000000492 26 1 -0.000000574 -0.000000899 0.000000303 27 1 0.000000052 0.000000307 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009936 RMS 0.000002496 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007541 RMS 0.000001753 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00088 0.00124 0.00233 0.00275 0.00509 Eigenvalues --- 0.00695 0.01633 0.01724 0.01745 0.02107 Eigenvalues --- 0.02374 0.02465 0.02654 0.02753 0.02855 Eigenvalues --- 0.03538 0.04323 0.04328 0.04437 0.04564 Eigenvalues --- 0.04666 0.04975 0.05059 0.06392 0.07843 Eigenvalues --- 0.08068 0.10111 0.10622 0.11048 0.11623 Eigenvalues --- 0.12046 0.12299 0.12486 0.12977 0.13024 Eigenvalues --- 0.13490 0.13900 0.17053 0.17952 0.18103 Eigenvalues --- 0.18187 0.19358 0.19589 0.19846 0.21580 Eigenvalues --- 0.22138 0.23998 0.28035 0.28915 0.29158 Eigenvalues --- 0.30237 0.31462 0.32243 0.32827 0.32990 Eigenvalues --- 0.33731 0.33855 0.34184 0.34307 0.34500 Eigenvalues --- 0.34980 0.35459 0.35592 0.35759 0.35935 Eigenvalues --- 0.35939 0.36186 0.37042 0.41813 0.41941 Eigenvalues --- 0.47112 0.47371 0.50148 0.51276 0.89862 Angle between quadratic step and forces= 79.35 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00040533 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90628 0.00000 0.00000 0.00000 0.00000 2.90628 R2 2.86105 -0.00000 0.00000 -0.00001 -0.00001 2.86104 R3 2.06924 0.00000 0.00000 0.00000 0.00000 2.06924 R4 2.06924 0.00000 0.00000 -0.00000 -0.00000 2.06924 R5 2.87691 -0.00000 0.00000 0.00001 0.00001 2.87691 R6 2.07550 0.00000 0.00000 -0.00000 -0.00000 2.07550 R7 2.07551 -0.00000 0.00000 -0.00001 -0.00001 2.07550 R8 2.57169 -0.00000 0.00000 -0.00001 -0.00001 2.57169 R9 2.28345 -0.00000 0.00000 -0.00000 -0.00000 2.28344 R10 2.71843 0.00000 0.00000 0.00001 0.00001 2.71843 R11 2.87011 -0.00000 0.00000 0.00000 0.00000 2.87011 R12 2.07320 0.00000 0.00000 0.00000 0.00000 2.07321 R13 2.07321 0.00000 0.00000 -0.00000 -0.00000 2.07321 R14 2.07015 0.00000 0.00000 -0.00000 -0.00000 2.07015 R15 2.06771 0.00000 0.00000 0.00000 0.00000 2.06771 R16 2.06771 -0.00000 0.00000 -0.00000 -0.00000 2.06771 R17 2.64860 -0.00000 0.00000 -0.00002 -0.00002 2.64857 R18 2.64855 0.00000 0.00000 0.00002 0.00002 2.64857 R19 2.63715 0.00000 0.00000 0.00002 0.00002 2.63717 R20 2.05661 -0.00000 0.00000 -0.00000 -0.00000 2.05660 R21 2.63813 -0.00000 0.00000 -0.00002 -0.00002 2.63811 R22 2.05419 -0.00000 0.00000 -0.00000 -0.00000 2.05419 R23 2.63809 0.00000 0.00000 0.00002 0.00002 2.63811 R24 2.05361 -0.00000 0.00000 -0.00000 -0.00000 2.05361 R25 2.63719 -0.00000 0.00000 -0.00002 -0.00002 2.63717 R26 2.05419 0.00000 0.00000 0.00000 0.00000 2.05419 R27 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 A1 1.95597 0.00001 0.00000 0.00005 0.00005 1.95602 A2 1.89719 -0.00000 0.00000 -0.00003 -0.00003 1.89717 A3 1.89716 -0.00000 0.00000 0.00001 0.00001 1.89717 A4 1.92909 -0.00000 0.00000 -0.00002 -0.00002 1.92907 A5 1.92908 -0.00000 0.00000 -0.00001 -0.00001 1.92907 A6 1.85199 0.00000 0.00000 -0.00000 -0.00000 1.85199 A7 1.95761 -0.00001 0.00000 -0.00003 -0.00003 1.95758 A8 1.92309 0.00000 0.00000 0.00001 0.00001 1.92310 A9 1.92309 0.00000 0.00000 0.00001 0.00001 1.92310 A10 1.90825 0.00000 0.00000 0.00001 0.00001 1.90825 A11 1.90825 0.00000 0.00000 0.00000 0.00000 1.90825 A12 1.83979 -0.00000 0.00000 0.00001 0.00001 1.83980 A13 2.06059 0.00000 0.00000 0.00001 0.00001 2.06060 A14 2.15430 -0.00000 0.00000 -0.00001 -0.00001 2.15428 A15 2.06829 0.00000 0.00000 0.00000 0.00000 2.06830 A16 2.13237 -0.00000 0.00000 -0.00001 -0.00001 2.13237 A17 1.86995 0.00000 0.00000 0.00000 0.00000 1.86995 A18 1.92070 0.00000 0.00000 0.00001 0.00001 1.92071 A19 1.92070 -0.00000 0.00000 0.00000 0.00000 1.92071 A20 1.93305 -0.00000 0.00000 -0.00001 -0.00001 1.93304 A21 1.93305 -0.00000 0.00000 -0.00001 -0.00001 1.93304 A22 1.88674 0.00000 0.00000 0.00000 0.00000 1.88674 A23 1.92060 0.00000 0.00000 0.00000 0.00000 1.92060 A24 1.93018 0.00000 0.00000 -0.00000 -0.00000 1.93018 A25 1.93018 -0.00000 0.00000 -0.00001 -0.00001 1.93018 A26 1.89560 -0.00000 0.00000 0.00000 0.00000 1.89560 A27 1.89560 0.00000 0.00000 0.00000 0.00000 1.89560 A28 1.89081 0.00000 0.00000 0.00000 0.00000 1.89081 A29 2.10922 0.00001 0.00000 0.00006 0.00006 2.10928 A30 2.10932 -0.00001 0.00000 -0.00004 -0.00004 2.10928 A31 2.06436 -0.00000 0.00000 -0.00001 -0.00001 2.06435 A32 2.11158 0.00000 0.00000 0.00000 0.00000 2.11158 A33 2.08294 0.00000 0.00000 0.00002 0.00002 2.08296 A34 2.08863 -0.00000 0.00000 -0.00002 -0.00002 2.08861 A35 2.09629 0.00000 0.00000 0.00001 0.00001 2.09629 A36 2.09080 -0.00000 0.00000 -0.00002 -0.00002 2.09078 A37 2.09608 0.00000 0.00000 0.00001 0.00001 2.09609 A38 2.08627 -0.00000 0.00000 -0.00001 -0.00001 2.08627 A39 2.09844 0.00000 0.00000 0.00001 0.00001 2.09845 A40 2.09846 -0.00000 0.00000 -0.00001 -0.00001 2.09845 A41 2.09630 -0.00000 0.00000 -0.00000 -0.00000 2.09629 A42 2.09610 -0.00000 0.00000 -0.00000 -0.00000 2.09609 A43 2.09077 0.00000 0.00000 0.00001 0.00001 2.09078 A44 2.11157 0.00000 0.00000 0.00001 0.00001 2.11158 A45 2.08296 -0.00000 0.00000 -0.00000 -0.00000 2.08296 A46 2.08861 -0.00000 0.00000 -0.00001 -0.00001 2.08861 D1 -3.14144 -0.00000 0.00000 -0.00015 -0.00015 -3.14159 D2 -1.01128 -0.00000 0.00000 -0.00016 -0.00016 -1.01144 D3 1.01159 -0.00000 0.00000 -0.00014 -0.00014 1.01145 D4 1.00439 0.00000 0.00000 -0.00014 -0.00014 1.00425 D5 3.13454 -0.00000 0.00000 -0.00014 -0.00014 3.13440 D6 -1.12577 0.00000 0.00000 -0.00012 -0.00012 -1.12589 D7 -1.00412 0.00000 0.00000 -0.00013 -0.00013 -1.00425 D8 1.12603 -0.00000 0.00000 -0.00013 -0.00013 1.12590 D9 -3.13429 0.00000 0.00000 -0.00011 -0.00011 -3.13439 D10 1.55732 0.00000 0.00000 0.00060 0.00060 1.55791 D11 -1.55847 0.00000 0.00000 0.00050 0.00050 -1.55797 D12 -2.60675 0.00000 0.00000 0.00058 0.00058 -2.60617 D13 0.56065 -0.00000 0.00000 0.00049 0.00049 0.56113 D14 -0.56175 0.00000 0.00000 0.00056 0.00056 -0.56119 D15 2.60565 -0.00000 0.00000 0.00047 0.00047 2.60611 D16 -3.14140 -0.00000 0.00000 -0.00020 -0.00020 3.14159 D17 0.00020 -0.00000 0.00000 -0.00020 -0.00020 -0.00000 D18 1.00320 0.00000 0.00000 -0.00020 -0.00020 1.00300 D19 -2.13839 0.00000 0.00000 -0.00020 -0.00020 -2.13859 D20 -1.00279 -0.00000 0.00000 -0.00021 -0.00021 -1.00301 D21 2.13880 -0.00000 0.00000 -0.00021 -0.00021 2.13859 D22 -0.00005 0.00000 0.00000 0.00005 0.00005 -0.00000 D23 3.14154 0.00000 0.00000 0.00005 0.00005 3.14159 D24 -3.14128 -0.00000 0.00000 -0.00030 -0.00030 -3.14158 D25 -1.03842 -0.00000 0.00000 -0.00030 -0.00030 -1.03872 D26 1.03903 0.00000 0.00000 -0.00029 -0.00029 1.03874 D27 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D28 -1.04728 0.00000 0.00000 0.00001 0.00001 -1.04727 D29 1.04726 0.00000 0.00000 0.00001 0.00001 1.04727 D30 1.04659 -0.00000 0.00000 0.00000 0.00000 1.04660 D31 3.14091 -0.00000 0.00000 0.00001 0.00001 3.14092 D32 -1.04773 -0.00000 0.00000 0.00000 0.00000 -1.04773 D33 -1.04661 0.00000 0.00000 0.00001 0.00001 -1.04659 D34 1.04771 0.00000 0.00000 0.00001 0.00001 1.04773 D35 -3.14093 0.00000 0.00000 0.00001 0.00001 -3.14092 D36 -3.11317 -0.00000 0.00000 -0.00008 -0.00008 -3.11326 D37 0.03743 -0.00000 0.00000 -0.00007 -0.00007 0.03736 D38 0.00327 0.00000 0.00000 0.00000 0.00000 0.00327 D39 -3.12931 0.00000 0.00000 0.00002 0.00002 -3.12930 D40 3.11317 0.00000 0.00000 0.00009 0.00009 3.11326 D41 -0.03742 0.00000 0.00000 0.00007 0.00007 -0.03736 D42 -0.00327 -0.00000 0.00000 -0.00001 -0.00001 -0.00327 D43 3.12932 -0.00000 0.00000 -0.00003 -0.00003 3.12930 D44 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D45 -3.13555 0.00000 0.00000 0.00003 0.00003 -3.13552 D46 3.13194 -0.00000 0.00000 -0.00001 -0.00001 3.13193 D47 -0.00300 0.00000 0.00000 0.00002 0.00002 -0.00298 D48 -0.00212 -0.00000 0.00000 0.00000 0.00000 -0.00212 D49 -3.13702 0.00000 0.00000 0.00004 0.00004 -3.13699 D50 3.13280 -0.00000 0.00000 -0.00003 -0.00003 3.13277 D51 -0.00211 0.00000 0.00000 0.00001 0.00001 -0.00210 D52 0.00212 0.00000 0.00000 -0.00000 -0.00000 0.00212 D53 -3.13280 0.00000 0.00000 0.00003 0.00003 -3.13277 D54 3.13702 -0.00000 0.00000 -0.00004 -0.00004 3.13699 D55 0.00211 -0.00000 0.00000 -0.00001 -0.00001 0.00210 D56 0.00061 -0.00000 0.00000 0.00000 0.00000 0.00061 D57 -3.13195 0.00000 0.00000 0.00002 0.00002 -3.13193 D58 3.13555 -0.00000 0.00000 -0.00002 -0.00002 3.13552 D59 0.00298 -0.00000 0.00000 -0.00000 -0.00000 0.00298 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001804 0.001800 NO RMS Displacement 0.000405 0.001200 YES Predicted change in Energy=-2.913544D-09 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5379 -DE/DX = 0.0 ! ! R2 R(1,15) 1.514 -DE/DX = 0.0 ! ! R3 R(1,26) 1.095 -DE/DX = 0.0 ! ! R4 R(1,27) 1.095 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5224 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0983 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0983 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3609 -DE/DX = 0.0 ! ! R9 R(3,12) 1.2083 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4385 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5188 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0971 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0971 -DE/DX = 0.0 ! ! R14 R(6,7) 1.0955 -DE/DX = 0.0 ! ! R15 R(6,8) 1.0942 -DE/DX = 0.0 ! ! R16 R(6,9) 1.0942 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4016 -DE/DX = 0.0 ! ! R18 R(15,20) 1.4016 -DE/DX = 0.0 ! ! R19 R(16,17) 1.3955 -DE/DX = 0.0 ! ! R20 R(16,25) 1.0883 -DE/DX = 0.0 ! ! R21 R(17,18) 1.396 -DE/DX = 0.0 ! ! R22 R(17,24) 1.087 -DE/DX = 0.0 ! ! R23 R(18,19) 1.396 -DE/DX = 0.0 ! ! R24 R(18,23) 1.0867 -DE/DX = 0.0 ! ! R25 R(19,20) 1.3955 -DE/DX = 0.0 ! ! R26 R(19,22) 1.087 -DE/DX = 0.0 ! ! R27 R(20,21) 1.0883 -DE/DX = 0.0 ! ! A1 A(2,1,15) 112.0714 -DE/DX = 0.0 ! ! A2 A(2,1,26) 108.6996 -DE/DX = 0.0 ! ! A3 A(2,1,27) 108.6996 -DE/DX = 0.0 ! ! A4 A(15,1,26) 110.5277 -DE/DX = 0.0 ! ! A5 A(15,1,27) 110.5277 -DE/DX = 0.0 ! ! A6 A(26,1,27) 106.1113 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.1613 -DE/DX = 0.0 ! ! A8 A(1,2,13) 110.1855 -DE/DX = 0.0 ! ! A9 A(1,2,14) 110.1855 -DE/DX = 0.0 ! ! A10 A(3,2,13) 109.335 -DE/DX = 0.0 ! ! A11 A(3,2,14) 109.3349 -DE/DX = 0.0 ! ! A12 A(13,2,14) 105.4126 -DE/DX = 0.0 ! ! A13 A(2,3,4) 118.0639 -DE/DX = 0.0 ! ! A14 A(2,3,12) 123.4314 -DE/DX = 0.0 ! ! A15 A(4,3,12) 118.5047 -DE/DX = 0.0 ! ! A16 A(3,4,5) 122.1756 -DE/DX = 0.0 ! ! A17 A(4,5,6) 107.1403 -DE/DX = 0.0 ! ! A18 A(4,5,10) 110.0483 -DE/DX = 0.0 ! ! A19 A(4,5,11) 110.0483 -DE/DX = 0.0 ! ! A20 A(6,5,10) 110.7552 -DE/DX = 0.0 ! ! A21 A(6,5,11) 110.7552 -DE/DX = 0.0 ! ! A22 A(10,5,11) 108.1022 -DE/DX = 0.0 ! ! A23 A(5,6,7) 110.0425 -DE/DX = 0.0 ! ! A24 A(5,6,8) 110.591 -DE/DX = 0.0 ! ! A25 A(5,6,9) 110.591 -DE/DX = 0.0 ! ! A26 A(7,6,8) 108.6099 -DE/DX = 0.0 ! ! A27 A(7,6,9) 108.6099 -DE/DX = 0.0 ! ! A28 A(8,6,9) 108.3354 -DE/DX = 0.0 ! ! A29 A(1,15,16) 120.8528 -DE/DX = 0.0 ! ! A30 A(1,15,20) 120.8529 -DE/DX = 0.0 ! ! A31 A(16,15,20) 118.2785 -DE/DX = 0.0 ! ! A32 A(15,16,17) 120.9847 -DE/DX = 0.0 ! ! A33 A(15,16,25) 119.3448 -DE/DX = 0.0 ! ! A34 A(17,16,25) 119.6685 -DE/DX = 0.0 ! ! A35 A(16,17,18) 120.1087 -DE/DX = 0.0 ! ! A36 A(16,17,24) 119.7928 -DE/DX = 0.0 ! ! A37 A(18,17,24) 120.0974 -DE/DX = 0.0 ! ! A38 A(17,18,19) 119.5342 -DE/DX = 0.0 ! ! A39 A(17,18,23) 120.2323 -DE/DX = 0.0 ! ! A40 A(19,18,23) 120.2323 -DE/DX = 0.0 ! ! A41 A(18,19,20) 120.1088 -DE/DX = 0.0 ! ! A42 A(18,19,22) 120.0974 -DE/DX = 0.0 ! ! A43 A(20,19,22) 119.7928 -DE/DX = 0.0 ! ! A44 A(15,20,19) 120.9847 -DE/DX = 0.0 ! ! A45 A(15,20,21) 119.3449 -DE/DX = 0.0 ! ! A46 A(19,20,21) 119.6685 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -179.9998 -DE/DX = 0.0 ! ! D2 D(15,1,2,13) -57.9513 -DE/DX = 0.0 ! ! D3 D(15,1,2,14) 57.9517 -DE/DX = 0.0 ! ! D4 D(26,1,2,3) 57.5395 -DE/DX = 0.0 ! ! D5 D(26,1,2,13) 179.5879 -DE/DX = 0.0 ! ! D6 D(26,1,2,14) -64.509 -DE/DX = 0.0 ! ! D7 D(27,1,2,3) -57.5391 -DE/DX = 0.0 ! ! D8 D(27,1,2,13) 64.5094 -DE/DX = 0.0 ! ! D9 D(27,1,2,14) -179.5876 -DE/DX = 0.0 ! ! D10 D(2,1,15,16) 89.2618 -DE/DX = 0.0 ! ! D11 D(2,1,15,20) -89.2652 -DE/DX = 0.0 ! ! D12 D(26,1,15,16) -149.3225 -DE/DX = 0.0 ! ! D13 D(26,1,15,20) 32.1505 -DE/DX = 0.0 ! ! D14 D(27,1,15,16) -32.1537 -DE/DX = 0.0 ! ! D15 D(27,1,15,20) 149.3192 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 179.9999 -DE/DX = 0.0 ! ! D17 D(1,2,3,12) -0.0001 -DE/DX = 0.0 ! ! D18 D(13,2,3,4) 57.4679 -DE/DX = 0.0 ! ! D19 D(13,2,3,12) -122.5321 -DE/DX = 0.0 ! ! D20 D(14,2,3,4) -57.4681 -DE/DX = 0.0 ! ! D21 D(14,2,3,12) 122.5319 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0001 -DE/DX = 0.0 ! ! D23 D(12,3,4,5) 179.9999 -DE/DX = 0.0 ! ! D24 D(3,4,5,6) -179.9995 -DE/DX = 0.0 ! ! D25 D(3,4,5,10) -59.5144 -DE/DX = 0.0 ! ! D26 D(3,4,5,11) 59.5153 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) -180.0 -DE/DX = 0.0 ! ! D28 D(4,5,6,8) -60.0042 -DE/DX = 0.0 ! ! D29 D(4,5,6,9) 60.0043 -DE/DX = 0.0 ! ! D30 D(10,5,6,7) 59.9655 -DE/DX = 0.0 ! ! D31 D(10,5,6,8) 179.9613 -DE/DX = 0.0 ! ! D32 D(10,5,6,9) -60.0303 -DE/DX = 0.0 ! ! D33 D(11,5,6,7) -59.9655 -DE/DX = 0.0 ! ! D34 D(11,5,6,8) 60.0303 -DE/DX = 0.0 ! ! D35 D(11,5,6,9) -179.9612 -DE/DX = 0.0 ! ! D36 D(1,15,16,17) -178.3765 -DE/DX = 0.0 ! ! D37 D(1,15,16,25) 2.1403 -DE/DX = 0.0 ! ! D38 D(20,15,16,17) 0.1876 -DE/DX = 0.0 ! ! D39 D(20,15,16,25) -179.2956 -DE/DX = 0.0 ! ! D40 D(1,15,20,19) 178.3765 -DE/DX = 0.0 ! ! D41 D(1,15,20,21) -2.1403 -DE/DX = 0.0 ! ! D42 D(16,15,20,19) -0.1876 -DE/DX = 0.0 ! ! D43 D(16,15,20,21) 179.2956 -DE/DX = 0.0 ! ! D44 D(15,16,17,18) -0.0352 -DE/DX = 0.0 ! ! D45 D(15,16,17,24) -179.6522 -DE/DX = 0.0 ! ! D46 D(25,16,17,18) 179.4463 -DE/DX = 0.0 ! ! D47 D(25,16,17,24) -0.1707 -DE/DX = 0.0 ! ! D48 D(16,17,18,19) -0.1212 -DE/DX = 0.0 ! ! D49 D(16,17,18,23) -179.7362 -DE/DX = 0.0 ! ! D50 D(24,17,18,19) 179.4947 -DE/DX = 0.0 ! ! D51 D(24,17,18,23) -0.1203 -DE/DX = 0.0 ! ! D52 D(17,18,19,20) 0.1212 -DE/DX = 0.0 ! ! D53 D(17,18,19,22) -179.4947 -DE/DX = 0.0 ! ! D54 D(23,18,19,20) 179.7362 -DE/DX = 0.0 ! ! D55 D(23,18,19,22) 0.1203 -DE/DX = 0.0 ! ! D56 D(18,19,20,15) 0.0352 -DE/DX = 0.0 ! ! D57 D(18,19,20,21) -179.4463 -DE/DX = 0.0 ! ! D58 D(22,19,20,15) 179.6522 -DE/DX = 0.0 ! ! D59 D(22,19,20,21) 0.1707 -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 0.162010D+01 0.411788D+01 0.137358D+02 x -0.128778D+01 -0.327320D+01 -0.109182D+02 y -0.366914D+00 -0.932601D+00 -0.311082D+01 z 0.911989D+00 0.231805D+01 0.773217D+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 0.115692D+03 0.171438D+02 0.190751D+02 aniso 0.509438D+02 0.754909D+01 0.839950D+01 xx 0.138918D+03 0.205855D+02 0.229045D+02 yx -0.979709D+01 -0.145178D+01 -0.161532D+01 yy 0.107914D+03 0.159911D+02 0.177926D+02 zx 0.184115D+02 0.272830D+01 0.303565D+01 zy 0.329255D+01 0.487906D+00 0.542868D+00 zz 0.100245D+03 0.148548D+02 0.165281D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.70599771 -0.65235637 -0.37042350 6 1.79464755 -1.30331593 0.95978821 6 3.90853039 -1.85394325 -0.91234915 8 6.22654589 -2.45785910 0.02343969 6 6.72116754 -2.58669169 2.69338203 6 9.48199021 -3.30510132 3.00846490 1 9.95781282 -3.42899167 5.01937736 1 9.86216613 -5.13618177 2.12640962 1 10.70648023 -1.89151444 2.12652848 1 6.33398444 -0.75174732 3.57726260 1 5.48867673 -4.00025666 3.57711888 8 3.63291493 -1.78205302 -3.17796112 1 2.36905662 0.25346942 2.20646044 1 1.53696251 -2.94226969 2.20685941 6 -2.80514952 -0.10513376 1.49497180 6 -3.20922565 2.34986107 2.40315386 6 -5.10146964 2.84917937 4.17082879 6 -6.62915303 0.89200113 5.06266053 6 -6.25229556 -1.56175631 4.17013940 6 -4.35713971 -2.05003308 2.40244167 1 -4.08631704 -3.96499610 1.70303111 1 -7.44194298 -3.09606595 4.84119968 1 -8.10905457 1.27790967 6.43316909 1 -5.38998092 4.76890872 4.84246251 1 -2.03730358 3.88861013 1.70424171 1 -1.22778980 -2.22569364 -1.60900989 1 -0.39410039 0.97507082 -1.60976204 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.162010D+01 0.411788D+01 0.137358D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.162010D+01 0.411788D+01 0.137358D+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 0.115692D+03 0.171438D+02 0.190751D+02 aniso 0.509438D+02 0.754909D+01 0.839950D+01 xx 0.132251D+03 0.195975D+02 0.218052D+02 yx -0.603914D+01 -0.894908D+00 -0.995720D+00 yy 0.110596D+03 0.163887D+02 0.182349D+02 zx -0.239531D+02 -0.354948D+01 -0.394933D+01 zy 0.625282D+01 0.926572D+00 0.103095D+01 zz 0.104230D+03 0.154452D+02 0.171851D+02 ---------------------------------------------------------------------- 1\1\GINC-COMPUTE-2-49\Freq\RB3LYP\6-31G(d)\C11H14O2\AVANAARTSEN\03-Mar -2019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq\\C11H14O2\\0,1\C,-0.0269934892,-0.2464576069,-0.4854899739\C,0 .2414890784,-0.8914647048,0.8845927093\C,1.7289334469,-1.0777583157,1. 1500828693\O,2.1028804502,-1.6402863671,2.3314911461\C,1.1436049473,-2 .0563540588,3.319440685\C,1.9252139367,-2.6300820039,4.4884861842\H,1. 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