Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385083/Gau-70315.inp" -scrdir="/scratch/webmo-1704971/385083/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 70316. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 15-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------- C11H14O3 aldol addition product ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 7 B9 6 A8 5 D7 0 C 6 B10 5 A9 4 D8 0 C 11 B11 6 A10 5 D9 0 C 12 B12 11 A11 6 D10 0 C 13 B13 12 A12 11 D11 0 H 14 B14 13 A13 12 D12 0 H 14 B15 13 A14 12 D13 0 H 14 B16 13 A15 12 D14 0 O 13 B17 12 A16 11 D15 0 H 12 B18 11 A17 6 D16 0 H 12 B19 11 A18 6 D17 0 O 11 B20 12 A19 13 D18 0 H 21 B21 11 A20 12 D19 0 H 11 B22 12 A21 13 D20 0 H 5 B23 4 A22 3 D21 0 H 4 B24 3 A23 8 D22 0 H 1 B25 2 A24 3 D23 0 H 1 B26 2 A25 3 D24 0 H 1 B27 2 A26 3 D25 0 Variables: B1 1.5 B2 1.5 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.4245 B7 1.4245 B8 1.09 B9 1.09 B10 1.54 B11 1.54 B12 1.54 B13 1.54 B14 1.09 B15 1.09 B16 1.09 B17 1.275 B18 1.09 B19 1.09 B20 1.5 B21 1.05 B22 1.09 B23 1.09 B24 1.09 B25 1.09 B26 1.09 B27 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 109.47122 A11 109.47122 A12 120. A13 109.47122 A14 109.47122 A15 109.47122 A16 120. A17 109.47122 A18 109.47122 A19 109.47122 A20 109.47122 A21 109.47122 A22 120. A23 120. A24 109.47122 A25 109.47122 A26 109.47122 D1 0. D2 -180. D3 0. D4 0. D5 0. D6 180. D7 -180. D8 180. D9 -180. D10 -180. D11 -150. D12 180. D13 -60. D14 60. D15 30. D16 -60. D17 60. D18 -60. D19 60. D20 60. D21 180. D22 180. D23 -180. D24 -60. D25 60. 13 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5 estimate D2E/DX2 ! ! R2 R(1,26) 1.09 estimate D2E/DX2 ! ! R3 R(1,27) 1.09 estimate D2E/DX2 ! ! R4 R(1,28) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.5 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(3,8) 1.4245 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,25) 1.09 estimate D2E/DX2 ! ! R10 R(5,6) 1.4245 estimate D2E/DX2 ! ! R11 R(5,24) 1.09 estimate D2E/DX2 ! ! R12 R(6,7) 1.4245 estimate D2E/DX2 ! ! R13 R(6,11) 1.54 estimate D2E/DX2 ! ! R14 R(7,8) 1.4245 estimate D2E/DX2 ! ! R15 R(7,10) 1.09 estimate D2E/DX2 ! ! R16 R(8,9) 1.09 estimate D2E/DX2 ! ! R17 R(11,12) 1.54 estimate D2E/DX2 ! ! R18 R(11,21) 1.5 estimate D2E/DX2 ! ! R19 R(11,23) 1.09 estimate D2E/DX2 ! ! R20 R(12,13) 1.54 estimate D2E/DX2 ! ! R21 R(12,19) 1.09 estimate D2E/DX2 ! ! R22 R(12,20) 1.09 estimate D2E/DX2 ! ! R23 R(13,14) 1.54 estimate D2E/DX2 ! ! R24 R(13,18) 1.275 estimate D2E/DX2 ! ! R25 R(14,15) 1.09 estimate D2E/DX2 ! ! R26 R(14,16) 1.09 estimate D2E/DX2 ! ! R27 R(14,17) 1.09 estimate D2E/DX2 ! ! R28 R(21,22) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,26) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,27) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,28) 109.4712 estimate D2E/DX2 ! ! A4 A(26,1,27) 109.4712 estimate D2E/DX2 ! ! A5 A(26,1,28) 109.4712 estimate D2E/DX2 ! ! A6 A(27,1,28) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A9 A(2,3,8) 120.0 estimate D2E/DX2 ! ! A10 A(4,3,8) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A12 A(3,4,25) 120.0 estimate D2E/DX2 ! ! A13 A(5,4,25) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A15 A(4,5,24) 120.0 estimate D2E/DX2 ! ! A16 A(6,5,24) 120.0 estimate D2E/DX2 ! ! A17 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A18 A(5,6,11) 120.0 estimate D2E/DX2 ! ! A19 A(7,6,11) 120.0 estimate D2E/DX2 ! ! A20 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A21 A(6,7,10) 120.0 estimate D2E/DX2 ! ! A22 A(8,7,10) 120.0 estimate D2E/DX2 ! ! A23 A(3,8,7) 120.0 estimate D2E/DX2 ! ! A24 A(3,8,9) 120.0 estimate D2E/DX2 ! ! A25 A(7,8,9) 120.0 estimate D2E/DX2 ! ! A26 A(6,11,12) 109.4712 estimate D2E/DX2 ! ! A27 A(6,11,21) 109.4712 estimate D2E/DX2 ! ! A28 A(6,11,23) 109.4712 estimate D2E/DX2 ! ! A29 A(12,11,21) 109.4712 estimate D2E/DX2 ! ! A30 A(12,11,23) 109.4712 estimate D2E/DX2 ! ! A31 A(21,11,23) 109.4712 estimate D2E/DX2 ! ! A32 A(11,12,13) 109.4712 estimate D2E/DX2 ! ! A33 A(11,12,19) 109.4712 estimate D2E/DX2 ! ! A34 A(11,12,20) 109.4712 estimate D2E/DX2 ! ! A35 A(13,12,19) 109.4712 estimate D2E/DX2 ! ! A36 A(13,12,20) 109.4712 estimate D2E/DX2 ! ! A37 A(19,12,20) 109.4712 estimate D2E/DX2 ! ! A38 A(12,13,14) 120.0 estimate D2E/DX2 ! ! A39 A(12,13,18) 120.0 estimate D2E/DX2 ! ! A40 A(14,13,18) 120.0 estimate D2E/DX2 ! ! A41 A(13,14,15) 109.4712 estimate D2E/DX2 ! ! A42 A(13,14,16) 109.4712 estimate D2E/DX2 ! ! A43 A(13,14,17) 109.4712 estimate D2E/DX2 ! ! A44 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! A45 A(15,14,17) 109.4712 estimate D2E/DX2 ! ! A46 A(16,14,17) 109.4712 estimate D2E/DX2 ! ! A47 A(11,21,22) 109.4712 estimate D2E/DX2 ! ! D1 D(26,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(27,1,2,3) -60.0 estimate D2E/DX2 ! ! D3 D(28,1,2,3) 60.0 estimate D2E/DX2 ! ! D4 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D5 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D6 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D7 D(2,3,4,25) 0.0 estimate D2E/DX2 ! ! D8 D(8,3,4,5) 0.0 estimate D2E/DX2 ! ! D9 D(8,3,4,25) 180.0 estimate D2E/DX2 ! ! D10 D(2,3,8,7) 180.0 estimate D2E/DX2 ! ! D11 D(2,3,8,9) 0.0 estimate D2E/DX2 ! ! D12 D(4,3,8,7) 0.0 estimate D2E/DX2 ! ! D13 D(4,3,8,9) -180.0 estimate D2E/DX2 ! ! D14 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D15 D(3,4,5,24) 180.0 estimate D2E/DX2 ! ! D16 D(25,4,5,6) 180.0 estimate D2E/DX2 ! ! D17 D(25,4,5,24) 0.0 estimate D2E/DX2 ! ! D18 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D19 D(4,5,6,11) 180.0 estimate D2E/DX2 ! ! D20 D(24,5,6,7) 180.0 estimate D2E/DX2 ! ! D21 D(24,5,6,11) 0.0 estimate D2E/DX2 ! ! D22 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D23 D(5,6,7,10) 180.0 estimate D2E/DX2 ! ! D24 D(11,6,7,8) 180.0 estimate D2E/DX2 ! ! D25 D(11,6,7,10) 0.0 estimate D2E/DX2 ! ! D26 D(5,6,11,12) -180.0 estimate D2E/DX2 ! ! D27 D(5,6,11,21) 60.0 estimate D2E/DX2 ! ! D28 D(5,6,11,23) -60.0 estimate D2E/DX2 ! ! D29 D(7,6,11,12) 0.0 estimate D2E/DX2 ! ! D30 D(7,6,11,21) -120.0 estimate D2E/DX2 ! ! D31 D(7,6,11,23) 120.0 estimate D2E/DX2 ! ! D32 D(6,7,8,3) 0.0 estimate D2E/DX2 ! ! D33 D(6,7,8,9) 180.0 estimate D2E/DX2 ! ! D34 D(10,7,8,3) 180.0 estimate D2E/DX2 ! ! D35 D(10,7,8,9) 0.0 estimate D2E/DX2 ! ! D36 D(6,11,12,13) 180.0 estimate D2E/DX2 ! ! D37 D(6,11,12,19) -60.0 estimate D2E/DX2 ! ! D38 D(6,11,12,20) 60.0 estimate D2E/DX2 ! ! D39 D(21,11,12,13) -60.0 estimate D2E/DX2 ! ! D40 D(21,11,12,19) 60.0 estimate D2E/DX2 ! ! D41 D(21,11,12,20) 180.0 estimate D2E/DX2 ! ! D42 D(23,11,12,13) 60.0 estimate D2E/DX2 ! ! D43 D(23,11,12,19) 180.0 estimate D2E/DX2 ! ! D44 D(23,11,12,20) -60.0 estimate D2E/DX2 ! ! D45 D(6,11,21,22) 180.0 estimate D2E/DX2 ! ! D46 D(12,11,21,22) 60.0 estimate D2E/DX2 ! ! D47 D(23,11,21,22) -60.0 estimate D2E/DX2 ! ! D48 D(11,12,13,14) -150.0 estimate D2E/DX2 ! ! D49 D(11,12,13,18) 30.0 estimate D2E/DX2 ! ! D50 D(19,12,13,14) 90.0 estimate D2E/DX2 ! ! D51 D(19,12,13,18) -90.0 estimate D2E/DX2 ! ! D52 D(20,12,13,14) -30.0 estimate D2E/DX2 ! ! D53 D(20,12,13,18) 150.0 estimate D2E/DX2 ! ! D54 D(12,13,14,15) 180.0 estimate D2E/DX2 ! ! D55 D(12,13,14,16) -60.0 estimate D2E/DX2 ! ! D56 D(12,13,14,17) 60.0 estimate D2E/DX2 ! ! D57 D(18,13,14,15) 0.0 estimate D2E/DX2 ! ! D58 D(18,13,14,16) 120.0 estimate D2E/DX2 ! ! D59 D(18,13,14,17) -120.0 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= 144 maximum allowed number of steps= 168. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.500000 3 6 0 1.299038 0.000000 2.250000 4 6 0 2.532691 -0.000000 1.537750 5 6 0 3.766344 -0.000000 2.250000 6 6 0 3.766344 0.000000 3.674500 7 6 0 2.532691 0.000000 4.386750 8 6 0 1.299038 0.000000 3.674500 9 1 0 0.355070 0.000000 4.219500 10 1 0 2.532691 0.000000 5.476750 11 6 0 5.100024 0.000000 4.444500 12 6 0 4.818620 -0.000000 5.958571 13 6 0 6.152299 -0.000000 6.728571 14 6 0 6.241639 -0.666840 8.113831 15 1 0 7.255959 -0.567252 8.500273 16 1 0 5.543601 -0.181879 8.796220 17 1 0 5.988591 -1.723372 8.025474 18 8 0 7.182516 0.552091 6.219185 19 1 0 4.247049 0.889981 6.221895 20 1 0 4.247049 -0.889981 6.221895 21 8 0 5.886590 1.224745 4.082128 22 1 0 6.795916 1.224745 4.607128 23 1 0 5.671595 -0.889981 4.181176 24 1 0 4.710312 -0.000000 1.705000 25 1 0 2.532691 -0.000000 0.447750 26 1 0 -1.027662 0.000000 -0.363333 27 1 0 0.513831 0.889981 -0.363333 28 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.500000 0.000000 3 C 2.598076 1.500000 0.000000 4 C 2.962972 2.532973 1.424500 0.000000 5 C 4.387237 3.840293 2.467306 1.424500 0.000000 6 C 5.261872 4.349000 2.849000 2.467306 1.424500 7 C 5.065383 3.840293 2.467306 2.849000 2.467306 8 C 3.897365 2.532973 1.424500 2.467306 2.849000 9 H 4.234413 2.742582 2.184034 3.454536 3.939000 10 H 6.034013 4.714771 3.454536 3.939000 3.454536 11 C 6.764896 5.889000 4.389000 3.878194 2.567982 12 C 7.663137 6.564904 5.112823 4.976860 3.854969 13 C 9.117262 8.073955 6.603919 6.328206 5.074484 14 C 10.258508 9.118415 7.697954 7.579301 6.399709 15 H 11.190414 10.098244 8.652895 8.432542 7.180884 16 H 10.398946 9.165120 7.803999 7.860283 6.785626 17 H 10.160781 9.023029 7.636624 7.550087 6.423744 18 O 9.516911 8.611855 7.118605 6.621292 5.265877 19 H 7.585610 6.412939 5.025812 5.066785 4.098670 20 H 7.585610 6.412939 5.025812 5.066785 4.098670 21 O 7.267441 6.543647 5.089432 4.384346 3.058125 22 H 8.301211 7.572234 6.105057 5.394086 4.029188 23 H 7.102203 6.336226 4.862177 4.199105 2.855081 24 H 5.009398 4.714771 3.454536 2.184034 1.090000 25 H 2.571965 2.742582 2.184034 1.090000 2.184034 26 H 1.090000 2.127933 3.499006 4.036116 5.460037 27 H 1.090000 2.127933 2.870214 2.912384 4.266195 28 H 1.090000 2.127933 2.870214 2.912384 4.266195 6 7 8 9 10 6 C 0.000000 7 C 1.424500 0.000000 8 C 2.467306 1.424500 0.000000 9 H 3.454536 2.184034 1.090000 0.000000 10 H 2.184034 1.090000 2.184034 2.514500 0.000000 11 C 1.540000 2.567982 3.878194 4.750285 2.767081 12 C 2.514809 2.774184 4.195765 4.790370 2.336156 13 C 3.875582 4.311112 5.734239 6.316906 3.829963 14 C 5.126345 5.300198 6.676948 7.089582 4.599474 15 H 5.982246 6.289046 7.687312 8.140581 5.636730 16 H 5.424365 5.342479 6.654428 6.921004 4.485258 17 H 5.180672 5.305994 6.625171 7.013701 4.627013 18 O 4.295399 5.028269 6.433936 7.135654 4.740979 19 H 2.740870 2.664366 3.996506 4.466447 2.070345 20 H 2.740870 2.664366 3.996506 4.466447 2.070346 21 O 2.482257 3.583494 4.765689 5.667149 3.833224 22 H 3.398250 4.441132 5.708368 6.567705 4.520103 23 H 2.163046 3.269104 4.490884 5.390637 3.510455 24 H 2.184034 3.454536 3.939000 5.029000 4.355242 25 H 3.454536 3.939000 3.454536 4.355242 5.029000 26 H 6.267902 5.936279 4.660218 4.786889 6.839787 27 H 5.260704 5.237476 4.208648 4.671149 6.242951 28 H 5.260704 5.237476 4.208648 4.671149 6.242951 11 12 13 14 15 11 C 0.000000 12 C 1.540000 0.000000 13 C 2.514809 1.540000 0.000000 14 C 3.900250 2.667358 1.540000 0.000000 15 H 4.628081 3.566881 2.163046 1.090000 0.000000 16 H 4.378049 2.934438 2.163046 1.090000 1.779963 17 H 4.072215 2.934438 2.163046 1.090000 1.779963 18 O 2.791251 2.441460 1.275000 2.441460 2.541985 19 H 2.163046 1.090000 2.163046 3.159351 4.045748 20 H 2.163046 1.090000 2.163046 2.758188 3.787968 21 O 1.500000 2.482257 2.928185 4.467525 4.960488 22 H 2.098214 2.690000 2.532739 4.022721 4.310392 23 H 1.090000 2.163046 2.740870 3.980015 4.611829 24 H 2.767081 4.254950 5.226433 6.622896 7.278587 25 H 4.750285 5.966123 7.249157 8.542234 9.352762 26 H 7.788696 8.610778 10.091925 11.187034 12.145109 27 H 6.703767 7.699984 9.103818 10.348613 11.231355 28 H 6.703767 7.699984 9.103818 10.233274 11.141094 16 17 18 19 20 16 H 0.000000 17 H 1.779963 0.000000 18 O 3.140998 3.140998 0.000000 19 H 3.075237 3.621530 2.954851 0.000000 20 H 2.968098 2.642046 3.270557 1.779963 0.000000 21 O 4.931420 4.924609 2.588223 2.716389 3.426188 22 H 4.592971 4.585658 1.789036 3.035830 3.684599 23 H 4.670806 3.946347 2.918207 3.059760 2.488748 24 H 7.142329 6.674758 5.176336 4.626989 4.626989 25 H 8.876689 8.505008 7.432034 6.088665 6.088665 26 H 11.274396 11.071130 10.537617 8.484096 8.484096 27 H 10.504518 10.352522 9.376304 7.569819 7.776273 28 H 10.473654 10.051847 9.480531 7.776273 7.569819 21 22 23 24 25 21 O 0.000000 22 H 1.050000 0.000000 23 H 2.127933 2.432612 0.000000 24 H 2.921363 3.777842 2.801353 0.000000 25 H 5.094834 6.080749 4.958150 2.514500 0.000000 26 H 8.310776 9.349538 8.143996 6.099373 3.651571 27 H 6.981456 8.017615 7.100941 4.762407 2.350685 28 H 7.287025 8.285056 6.874234 4.762407 2.350685 26 27 28 26 H 0.000000 27 H 1.779963 0.000000 28 H 1.779963 1.779963 0.000000 Stoichiometry C11H14O3 Framework group C1[X(C11H14O3)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.364316 0.244805 0.119005 2 8 0 4.315905 -0.789353 -0.166216 3 6 0 2.862681 -0.433839 -0.057819 4 6 0 2.478244 0.885887 0.315988 5 6 0 1.098166 1.223507 0.418929 6 6 0 0.102525 0.241401 0.148064 7 6 0 0.486962 -1.078325 -0.225743 8 6 0 1.867041 -1.415945 -0.328684 9 1 0 2.161205 -2.425774 -0.614714 10 1 0 -0.274883 -1.829813 -0.433004 11 6 0 -1.389452 0.606396 0.259352 12 6 0 -2.246449 -0.626489 -0.082920 13 6 0 -3.738426 -0.261494 0.028368 14 6 0 -4.766870 -1.337274 0.424096 15 1 0 -5.762917 -0.895369 0.450749 16 1 0 -4.747275 -2.145185 -0.307339 17 1 0 -4.518343 -1.732697 1.408969 18 8 0 -4.122195 0.931355 -0.207125 19 1 0 -2.026620 -0.950752 -1.100086 20 1 0 -2.016846 -1.433192 0.613221 21 8 0 -1.705420 1.716538 -0.698640 22 1 0 -2.722676 1.965398 -0.622762 23 1 0 -1.609281 0.930660 1.276518 24 1 0 0.804001 2.233336 0.704959 25 1 0 3.240089 1.637376 0.523249 26 1 0 6.353206 -0.195003 -0.010479 27 1 0 5.245907 1.081673 -0.569276 28 1 0 5.255681 0.599234 1.144032 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1761107 0.2589804 0.2372005 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 490 symmetry adapted cartesian basis functions of A symmetry. There are 462 symmetry adapted basis functions of A symmetry. 462 basis functions, 700 primitive gaussians, 490 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 840.2548543941 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 462 RedAO= T EigKep= 1.00D-06 NBF= 462 NBsUse= 461 1.00D-06 EigRej= 7.75D-07 NBFU= 461 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -653.418492081 A.U. after 15 cycles NFock= 15 Conv=0.47D-08 -V/T= 2.0060 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14949 -19.13939 -19.10309 -10.29648 -10.25077 Alpha occ. eigenvalues -- -10.23911 -10.22874 -10.19829 -10.19716 -10.19198 Alpha occ. eigenvalues -- -10.19136 -10.18988 -10.18878 -10.18815 -1.04407 Alpha occ. eigenvalues -- -1.00848 -0.97033 -0.85219 -0.80292 -0.76504 Alpha occ. eigenvalues -- -0.75155 -0.73391 -0.69764 -0.64420 -0.61870 Alpha occ. eigenvalues -- -0.57817 -0.55663 -0.52540 -0.50727 -0.48572 Alpha occ. eigenvalues -- -0.47964 -0.46922 -0.46140 -0.45621 -0.45423 Alpha occ. eigenvalues -- -0.44356 -0.43205 -0.42498 -0.42220 -0.40857 Alpha occ. eigenvalues -- -0.40044 -0.37521 -0.37333 -0.36585 -0.35890 Alpha occ. eigenvalues -- -0.33134 -0.32762 -0.31321 -0.27410 -0.26309 Alpha occ. eigenvalues -- -0.25916 -0.23129 Alpha virt. eigenvalues -- -0.06150 -0.02703 -0.02158 -0.00847 0.00227 Alpha virt. eigenvalues -- 0.01454 0.01908 0.02291 0.03056 0.03572 Alpha virt. eigenvalues -- 0.03990 0.04587 0.04935 0.05629 0.06117 Alpha virt. eigenvalues -- 0.06126 0.06576 0.06827 0.08828 0.09078 Alpha virt. eigenvalues -- 0.09325 0.09764 0.10308 0.10633 0.10978 Alpha virt. eigenvalues -- 0.11055 0.12369 0.12779 0.13138 0.13518 Alpha virt. eigenvalues -- 0.13994 0.14268 0.14459 0.14736 0.15054 Alpha virt. eigenvalues -- 0.16203 0.16723 0.17045 0.17936 0.18017 Alpha virt. eigenvalues -- 0.18584 0.18807 0.19076 0.19521 0.20195 Alpha virt. eigenvalues -- 0.20508 0.20852 0.21005 0.21484 0.21608 Alpha virt. eigenvalues -- 0.21673 0.22157 0.22732 0.23095 0.23292 Alpha virt. eigenvalues -- 0.23872 0.24362 0.25030 0.25608 0.26232 Alpha virt. eigenvalues -- 0.26674 0.27059 0.27635 0.27792 0.28397 Alpha virt. eigenvalues -- 0.28614 0.29771 0.30366 0.30924 0.31526 Alpha virt. eigenvalues -- 0.31720 0.32199 0.32648 0.33986 0.34373 Alpha virt. eigenvalues -- 0.35011 0.35861 0.36232 0.37539 0.39020 Alpha virt. eigenvalues -- 0.39208 0.39593 0.40115 0.40841 0.40982 Alpha virt. eigenvalues -- 0.42317 0.43142 0.43957 0.46378 0.47151 Alpha virt. eigenvalues -- 0.48399 0.48928 0.49791 0.50669 0.51552 Alpha virt. eigenvalues -- 0.52305 0.52629 0.53242 0.54202 0.54877 Alpha virt. eigenvalues -- 0.55603 0.56025 0.56259 0.57938 0.58758 Alpha virt. eigenvalues -- 0.59541 0.59942 0.60128 0.60332 0.60757 Alpha virt. eigenvalues -- 0.61455 0.61679 0.62872 0.63133 0.64372 Alpha virt. eigenvalues -- 0.64797 0.65231 0.65669 0.66585 0.67307 Alpha virt. eigenvalues -- 0.67724 0.67783 0.68484 0.69084 0.70253 Alpha virt. eigenvalues -- 0.71103 0.71569 0.71878 0.72601 0.73530 Alpha virt. eigenvalues -- 0.74107 0.75290 0.75696 0.76058 0.77834 Alpha virt. eigenvalues -- 0.78813 0.79830 0.81074 0.82569 0.83286 Alpha virt. eigenvalues -- 0.84491 0.84692 0.85886 0.86530 0.86878 Alpha virt. eigenvalues -- 0.88299 0.90571 0.90872 0.92400 0.94975 Alpha virt. eigenvalues -- 0.96838 0.97317 0.98167 0.99701 1.01678 Alpha virt. eigenvalues -- 1.02544 1.03294 1.04209 1.04545 1.05033 Alpha virt. eigenvalues -- 1.05867 1.06819 1.08509 1.08787 1.11089 Alpha virt. eigenvalues -- 1.11562 1.13497 1.14822 1.15296 1.15763 Alpha virt. eigenvalues -- 1.17422 1.17706 1.19104 1.19825 1.21079 Alpha virt. eigenvalues -- 1.21662 1.23047 1.23294 1.24369 1.25338 Alpha virt. eigenvalues -- 1.27081 1.27784 1.29400 1.30037 1.31533 Alpha virt. eigenvalues -- 1.32471 1.32708 1.33785 1.35362 1.36999 Alpha virt. eigenvalues -- 1.37570 1.37960 1.39459 1.40021 1.41832 Alpha virt. eigenvalues -- 1.42703 1.43472 1.44458 1.45374 1.48698 Alpha virt. eigenvalues -- 1.50891 1.51911 1.53840 1.54847 1.55515 Alpha virt. eigenvalues -- 1.58793 1.60035 1.61420 1.62825 1.63324 Alpha virt. eigenvalues -- 1.64130 1.67816 1.68594 1.69563 1.70313 Alpha virt. eigenvalues -- 1.71267 1.75583 1.76157 1.76311 1.77863 Alpha virt. eigenvalues -- 1.81452 1.82455 1.82652 1.83364 1.85871 Alpha virt. eigenvalues -- 1.87236 1.89549 1.90481 1.92727 1.94540 Alpha virt. eigenvalues -- 1.96242 1.96876 1.98772 2.06939 2.09261 Alpha virt. eigenvalues -- 2.12203 2.12954 2.15231 2.15774 2.17639 Alpha virt. eigenvalues -- 2.18934 2.19298 2.20565 2.21686 2.22912 Alpha virt. eigenvalues -- 2.26644 2.27677 2.29904 2.31345 2.33355 Alpha virt. eigenvalues -- 2.34106 2.35107 2.35977 2.36526 2.38677 Alpha virt. eigenvalues -- 2.39338 2.39936 2.41847 2.43944 2.45724 Alpha virt. eigenvalues -- 2.49949 2.52038 2.55171 2.58042 2.59777 Alpha virt. eigenvalues -- 2.62148 2.62355 2.63656 2.65478 2.67564 Alpha virt. eigenvalues -- 2.73109 2.73464 2.76206 2.77172 2.78267 Alpha virt. eigenvalues -- 2.80047 2.81129 2.82834 2.84436 2.85367 Alpha virt. eigenvalues -- 2.86947 2.88910 2.90204 2.90406 2.92587 Alpha virt. eigenvalues -- 2.94410 2.96180 2.99644 3.00547 3.01738 Alpha virt. eigenvalues -- 3.03283 3.08476 3.10164 3.11636 3.11895 Alpha virt. eigenvalues -- 3.13865 3.17142 3.18032 3.19750 3.21056 Alpha virt. eigenvalues -- 3.23482 3.27313 3.28146 3.29320 3.30192 Alpha virt. eigenvalues -- 3.31556 3.32298 3.34495 3.34827 3.35482 Alpha virt. eigenvalues -- 3.37271 3.37995 3.38376 3.40760 3.42702 Alpha virt. eigenvalues -- 3.43694 3.44570 3.47025 3.47152 3.48681 Alpha virt. eigenvalues -- 3.50267 3.52327 3.53423 3.53891 3.55598 Alpha virt. eigenvalues -- 3.57230 3.57609 3.58433 3.59970 3.60128 Alpha virt. eigenvalues -- 3.60746 3.63593 3.63727 3.64868 3.66490 Alpha virt. eigenvalues -- 3.69130 3.71222 3.72223 3.74315 3.75703 Alpha virt. eigenvalues -- 3.76737 3.77847 3.78302 3.81837 3.84626 Alpha virt. eigenvalues -- 3.88454 3.89626 3.91592 3.94531 3.95823 Alpha virt. eigenvalues -- 3.99872 4.00259 4.05667 4.09408 4.12772 Alpha virt. eigenvalues -- 4.14023 4.17142 4.17806 4.18821 4.19492 Alpha virt. eigenvalues -- 4.21754 4.23744 4.27525 4.38271 4.45800 Alpha virt. eigenvalues -- 4.47813 4.54276 4.60455 4.75130 4.82177 Alpha virt. eigenvalues -- 5.04276 5.06293 5.13203 5.15097 5.31512 Alpha virt. eigenvalues -- 5.35329 5.37719 5.62390 5.63012 5.84378 Alpha virt. eigenvalues -- 6.80368 6.91464 6.93768 6.94696 7.00612 Alpha virt. eigenvalues -- 7.00710 7.04043 7.05434 7.07408 7.17910 Alpha virt. eigenvalues -- 7.20585 7.25336 7.40073 7.42918 7.49840 Alpha virt. eigenvalues -- 23.66374 23.82012 23.87168 23.92365 23.93156 Alpha virt. eigenvalues -- 23.96614 23.98072 24.04580 24.06967 24.08510 Alpha virt. eigenvalues -- 24.15246 49.96858 50.01627 50.02029 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.852039 0.188274 -0.069552 -0.146578 -0.017206 -0.012748 2 O 0.188274 8.348231 0.644768 -0.006707 0.065866 -0.063275 3 C -0.069552 0.644768 7.483518 -0.407380 0.244092 -0.923997 4 C -0.146578 -0.006707 -0.407380 8.696272 -0.928066 -0.770971 5 C -0.017206 0.065866 0.244092 -0.928066 9.305086 1.518826 6 C -0.012748 -0.063275 -0.923997 -0.770971 1.518826 8.289225 7 C 0.017953 0.043577 0.780609 -1.317323 0.008560 -0.854474 8 C 0.105480 -0.634454 -1.046774 -0.367111 -2.328604 -0.117704 9 H 0.000269 0.002358 -0.033205 0.036737 -0.001355 0.019928 10 H 0.000071 -0.000383 0.011061 0.005649 0.012216 -0.064001 11 C 0.001074 -0.007411 -0.586457 0.983236 -2.330635 -2.412636 12 C -0.001638 -0.000652 -0.008577 -0.352930 -0.047252 0.370054 13 C 0.000059 -0.000019 0.008042 0.044002 0.044722 0.020223 14 C -0.000014 -0.000004 -0.004134 0.002889 0.019533 -0.019473 15 H 0.000000 0.000000 0.000004 0.000003 0.000212 0.002209 16 H 0.000000 0.000000 0.000090 0.000008 -0.000556 -0.001906 17 H -0.000000 0.000000 -0.000051 -0.000120 -0.000568 0.001150 18 O -0.000002 -0.000000 0.000420 0.000544 0.018147 -0.012316 19 H 0.000001 -0.000000 0.001597 0.002755 0.014558 -0.010652 20 H -0.000003 -0.000002 0.000664 -0.009944 0.000550 0.034210 21 O 0.000019 -0.000009 -0.000534 0.033829 -0.051794 -0.041968 22 H 0.000002 0.000001 -0.000684 -0.003363 -0.035527 -0.010010 23 H -0.000003 -0.000009 -0.000905 0.043649 0.042220 -0.136667 24 H 0.000651 -0.000302 0.003745 -0.099961 0.427712 -0.002933 25 H 0.003451 -0.010334 -0.160393 0.461001 -0.013431 0.048530 26 H 0.393969 -0.040570 0.033539 -0.023271 -0.005180 0.000381 27 H 0.416122 -0.026430 -0.065130 0.043513 0.025314 -0.000319 28 H 0.415792 -0.027807 -0.068263 0.053165 0.018337 0.002024 7 8 9 10 11 12 1 C 0.017953 0.105480 0.000269 0.000071 0.001074 -0.001638 2 O 0.043577 -0.634454 0.002358 -0.000383 -0.007411 -0.000652 3 C 0.780609 -1.046774 -0.033205 0.011061 -0.586457 -0.008577 4 C -1.317323 -0.367111 0.036737 0.005649 0.983236 -0.352930 5 C 0.008560 -2.328604 -0.001355 0.012216 -2.330635 -0.047252 6 C -0.854474 -0.117704 0.019928 -0.064001 -2.412636 0.370054 7 C 9.555596 -2.497007 -0.077097 0.413730 0.432956 0.255964 8 C -2.497007 12.573058 0.383582 -0.053712 1.170930 -0.458830 9 H -0.077097 0.383582 0.565930 -0.004746 0.003912 0.002296 10 H 0.413730 -0.053712 -0.004746 0.589433 0.001944 -0.012917 11 C 0.432956 1.170930 0.003912 0.001944 9.276033 -1.057703 12 C 0.255964 -0.458830 0.002296 -0.012917 -1.057703 7.128587 13 C -0.209974 -0.073209 0.000090 0.007705 0.178258 -0.714170 14 C -0.017234 0.020923 -0.000024 0.001226 -0.076274 0.206176 15 H -0.000990 -0.000151 0.000000 -0.000006 -0.002343 0.003468 16 H 0.004448 0.000932 0.000000 0.000000 0.002100 0.017618 17 H -0.002377 -0.000590 -0.000000 0.000031 -0.013167 0.016656 18 O 0.035589 0.006021 0.000001 0.000001 0.014820 -0.039334 19 H -0.003435 -0.009395 0.000030 -0.001804 -0.028303 0.381340 20 H 0.023687 -0.011224 -0.000002 -0.003694 -0.149524 0.534291 21 O -0.004627 0.005152 0.000027 0.000233 0.257514 0.057064 22 H 0.029758 0.002542 -0.000001 -0.000017 0.054569 -0.026716 23 H -0.054459 -0.010893 0.000019 0.000272 0.511195 -0.096613 24 H 0.031679 -0.019912 0.000082 -0.000421 -0.011055 0.006066 25 H -0.021869 0.013101 -0.000262 0.000096 0.010167 -0.000039 26 H 0.002361 0.014290 -0.000053 -0.000000 -0.000019 0.000017 27 H -0.003352 -0.014783 0.000062 -0.000001 -0.000230 -0.000016 28 H -0.006242 -0.013914 0.000068 -0.000001 0.000253 -0.000074 13 14 15 16 17 18 1 C 0.000059 -0.000014 0.000000 0.000000 -0.000000 -0.000002 2 O -0.000019 -0.000004 0.000000 0.000000 0.000000 -0.000000 3 C 0.008042 -0.004134 0.000004 0.000090 -0.000051 0.000420 4 C 0.044002 0.002889 0.000003 0.000008 -0.000120 0.000544 5 C 0.044722 0.019533 0.000212 -0.000556 -0.000568 0.018147 6 C 0.020223 -0.019473 0.002209 -0.001906 0.001150 -0.012316 7 C -0.209974 -0.017234 -0.000990 0.004448 -0.002377 0.035589 8 C -0.073209 0.020923 -0.000151 0.000932 -0.000590 0.006021 9 H 0.000090 -0.000024 0.000000 0.000000 -0.000000 0.000001 10 H 0.007705 0.001226 -0.000006 0.000000 0.000031 0.000001 11 C 0.178258 -0.076274 -0.002343 0.002100 -0.013167 0.014820 12 C -0.714170 0.206176 0.003468 0.017618 0.016656 -0.039334 13 C 6.943209 -0.593035 -0.072777 -0.048692 -0.008348 0.322663 14 C -0.593035 5.826435 0.450797 0.389475 0.371133 -0.059624 15 H -0.072777 0.450797 0.508193 -0.023426 -0.023594 0.004227 16 H -0.048692 0.389475 -0.023426 0.540155 -0.026300 0.001699 17 H -0.008348 0.371133 -0.023594 -0.026300 0.540926 0.001915 18 O 0.322663 -0.059624 0.004227 0.001699 0.001915 8.199482 19 H 0.015124 -0.018811 -0.000200 0.000273 0.000244 -0.003647 20 H -0.143589 0.038056 0.000247 -0.000437 0.000071 0.006289 21 O -0.104819 0.018590 0.000095 0.000025 0.000009 -0.036782 22 H -0.007369 0.006379 0.000055 0.000015 0.000025 0.014832 23 H 0.000810 0.012110 0.000004 0.000011 0.000069 -0.001511 24 H -0.000898 -0.000165 -0.000000 0.000000 0.000000 0.000044 25 H 0.000008 0.000005 -0.000000 -0.000000 -0.000000 0.000001 26 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 27 H -0.000001 -0.000000 0.000000 0.000000 0.000000 0.000000 28 H -0.000003 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 19 20 21 22 23 24 1 C 0.000001 -0.000003 0.000019 0.000002 -0.000003 0.000651 2 O -0.000000 -0.000002 -0.000009 0.000001 -0.000009 -0.000302 3 C 0.001597 0.000664 -0.000534 -0.000684 -0.000905 0.003745 4 C 0.002755 -0.009944 0.033829 -0.003363 0.043649 -0.099961 5 C 0.014558 0.000550 -0.051794 -0.035527 0.042220 0.427712 6 C -0.010652 0.034210 -0.041968 -0.010010 -0.136667 -0.002933 7 C -0.003435 0.023687 -0.004627 0.029758 -0.054459 0.031679 8 C -0.009395 -0.011224 0.005152 0.002542 -0.010893 -0.019912 9 H 0.000030 -0.000002 0.000027 -0.000001 0.000019 0.000082 10 H -0.001804 -0.003694 0.000233 -0.000017 0.000272 -0.000421 11 C -0.028303 -0.149524 0.257514 0.054569 0.511195 -0.011055 12 C 0.381340 0.534291 0.057064 -0.026716 -0.096613 0.006066 13 C 0.015124 -0.143589 -0.104819 -0.007369 0.000810 -0.000898 14 C -0.018811 0.038056 0.018590 0.006379 0.012110 -0.000165 15 H -0.000200 0.000247 0.000095 0.000055 0.000004 -0.000000 16 H 0.000273 -0.000437 0.000025 0.000015 0.000011 0.000000 17 H 0.000244 0.000071 0.000009 0.000025 0.000069 0.000000 18 O -0.003647 0.006289 -0.036782 0.014832 -0.001511 0.000044 19 H 0.534501 -0.041188 -0.005778 0.001777 0.007809 0.000038 20 H -0.041188 0.582924 0.009392 -0.000926 -0.004387 0.000008 21 O -0.005778 0.009392 8.104378 0.247725 -0.060529 0.001051 22 H 0.001777 -0.000926 0.247725 0.431715 -0.001996 -0.000455 23 H 0.007809 -0.004387 -0.060529 -0.001996 0.634869 0.002002 24 H 0.000038 0.000008 0.001051 -0.000455 0.002002 0.556667 25 H 0.000000 -0.000000 0.000076 0.000000 -0.000010 -0.004740 26 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000001 27 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000021 28 H 0.000000 -0.000000 -0.000001 0.000000 0.000001 0.000032 25 26 27 28 1 C 0.003451 0.393969 0.416122 0.415792 2 O -0.010334 -0.040570 -0.026430 -0.027807 3 C -0.160393 0.033539 -0.065130 -0.068263 4 C 0.461001 -0.023271 0.043513 0.053165 5 C -0.013431 -0.005180 0.025314 0.018337 6 C 0.048530 0.000381 -0.000319 0.002024 7 C -0.021869 0.002361 -0.003352 -0.006242 8 C 0.013101 0.014290 -0.014783 -0.013914 9 H -0.000262 -0.000053 0.000062 0.000068 10 H 0.000096 -0.000000 -0.000001 -0.000001 11 C 0.010167 -0.000019 -0.000230 0.000253 12 C -0.000039 0.000017 -0.000016 -0.000074 13 C 0.000008 0.000000 -0.000001 -0.000003 14 C 0.000005 -0.000000 -0.000000 0.000000 15 H -0.000000 -0.000000 0.000000 -0.000000 16 H -0.000000 0.000000 0.000000 -0.000000 17 H -0.000000 0.000000 0.000000 -0.000000 18 O 0.000001 0.000000 0.000000 -0.000000 19 H 0.000000 -0.000000 -0.000000 0.000000 20 H -0.000000 -0.000000 0.000000 -0.000000 21 O 0.000076 0.000000 0.000000 -0.000001 22 H 0.000000 0.000000 -0.000000 0.000000 23 H -0.000010 0.000000 -0.000000 0.000001 24 H -0.004740 -0.000001 0.000021 0.000032 25 H 0.583714 0.000077 -0.000804 -0.001075 26 H 0.000077 0.538262 -0.027554 -0.027764 27 H -0.000804 -0.027554 0.567783 -0.049125 28 H -0.001075 -0.027764 -0.049125 0.571652 Mulliken charges: 1 1 C -0.147483 2 O -0.474706 3 C 0.163886 4 C 0.026472 5 C -0.005778 6 C 1.149289 7 C -0.566008 8 C -0.637746 9 H 0.101353 10 H 0.098032 11 C -0.223202 12 C -0.162138 13 C 0.391986 14 C -0.574933 15 H 0.153972 16 H 0.144467 17 H 0.142884 18 O -0.473479 19 H 0.163164 20 H 0.134529 21 O -0.428339 22 H 0.297669 23 H 0.112944 24 H 0.111046 25 H 0.092729 26 H 0.141516 27 H 0.134929 28 H 0.132944 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.261906 2 O -0.474706 3 C 0.163886 4 C 0.119202 5 C 0.105268 6 C 1.149289 7 C -0.467977 8 C -0.536393 11 C -0.110258 12 C 0.135556 13 C 0.391986 14 C -0.133609 18 O -0.473479 21 O -0.130670 Electronic spatial extent (au): = 4473.3931 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2285 Y= -2.4551 Z= 2.0144 Tot= 3.1840 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.4149 YY= -83.6229 ZZ= -86.8496 XY= 19.0425 XZ= -1.5700 YZ= 4.0031 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.2143 YY= -2.9938 ZZ= -6.2205 XY= 19.0425 XZ= -1.5700 YZ= 4.0031 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 55.6376 YYY= -0.4750 ZZZ= -0.6839 XYY= -5.4078 XXY= -7.3375 XXZ= 17.8786 XZZ= -10.9716 YZZ= -0.1978 YYZ= 1.1624 XYZ= -0.0370 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4505.0857 YYYY= -635.4604 ZZZZ= -178.4185 XXXY= 310.3758 XXXZ= 4.0159 YYYX= -16.7601 YYYZ= 12.9677 ZZZX= -0.0780 ZZZY= -3.9674 XXYY= -957.7451 XXZZ= -878.6454 YYZZ= -138.8227 XXYZ= -1.1837 YYXZ= 1.4646 ZZXY= 1.3726 N-N= 8.402548543941D+02 E-N=-3.204958673082D+03 KE= 6.494977991570D+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 0.017769512 0.000098355 0.032666339 2 8 0.034494852 -0.000123577 0.010824583 3 6 -0.014974342 0.000287530 -0.030889583 4 6 0.001706880 -0.000077522 0.021056689 5 6 -0.026500189 -0.001142657 0.012183257 6 6 -0.000986878 0.003106754 -0.005229212 7 6 -0.004652740 0.000340490 -0.034895440 8 6 0.007728331 -0.000460959 -0.012597779 9 1 0.003575387 0.000027559 -0.003975973 10 1 -0.005950378 0.000276047 -0.009722778 11 6 0.000114477 0.034715779 -0.001849239 12 6 0.030946003 -0.007142900 -0.000150017 13 6 0.048667460 0.027195182 -0.019011095 14 6 0.004362804 0.010417103 -0.018288570 15 1 -0.001038861 0.000497496 -0.001024178 16 1 -0.003169578 -0.001322166 0.001031376 17 1 -0.002873511 -0.001217697 0.001026550 18 8 -0.051072015 -0.035726185 0.040109628 19 1 0.001274779 0.001661096 0.002969598 20 1 -0.000491441 0.000251010 0.004380115 21 8 0.017880735 -0.021489012 0.015133632 22 1 -0.055424443 -0.009974657 -0.021186047 23 1 0.003213409 -0.001125053 -0.001408464 24 1 -0.004519258 0.000896254 0.003014026 25 1 0.001193534 0.000065818 0.006561210 26 1 -0.000881911 0.000001666 0.010555471 27 1 -0.000199766 0.001320932 -0.000625053 28 1 -0.000192852 -0.001356687 -0.000659046 ------------------------------------------------------------------- Cartesian Forces: Max 0.055424443 RMS 0.016675564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072761340 RMS 0.015246488 Search for a local minimum. Step number 1 out of a maximum of 144 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 0.00237 Eigenvalues --- 0.00369 0.00369 0.00369 0.01151 0.01516 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.04356 0.05068 0.05326 Eigenvalues --- 0.05410 0.07243 0.07243 0.07359 0.08669 Eigenvalues --- 0.09988 0.09988 0.12376 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17084 Eigenvalues --- 0.19698 0.21983 0.22000 0.22978 0.24000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.28519 0.28519 0.28519 0.28519 0.32377 Eigenvalues --- 0.32377 0.32377 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.38396 0.38761 0.39877 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.74643 RFO step: Lambda=-7.64239535D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.684 Iteration 1 RMS(Cart)= 0.08487833 RMS(Int)= 0.00154050 Iteration 2 RMS(Cart)= 0.00343510 RMS(Int)= 0.00026763 Iteration 3 RMS(Cart)= 0.00000402 RMS(Int)= 0.00026762 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00026762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83459 -0.04194 0.00000 -0.07166 -0.07166 2.76293 R2 2.05980 -0.00269 0.00000 -0.00433 -0.00433 2.05547 R3 2.05980 0.00119 0.00000 0.00192 0.00192 2.06172 R4 2.05980 0.00124 0.00000 0.00199 0.00199 2.06179 R5 2.83459 -0.07054 0.00000 -0.12054 -0.12054 2.71405 R6 2.69191 -0.03058 0.00000 -0.04258 -0.04257 2.64935 R7 2.69191 -0.03813 0.00000 -0.05301 -0.05300 2.63891 R8 2.69191 -0.03064 0.00000 -0.04241 -0.04240 2.64951 R9 2.05980 -0.00656 0.00000 -0.01057 -0.01057 2.04923 R10 2.69191 -0.02656 0.00000 -0.03649 -0.03649 2.65543 R11 2.05980 -0.00542 0.00000 -0.00873 -0.00873 2.05107 R12 2.69191 -0.02088 0.00000 -0.02861 -0.02862 2.66329 R13 2.91018 -0.00572 0.00000 -0.01083 -0.01083 2.89935 R14 2.69191 -0.02931 0.00000 -0.04053 -0.04054 2.65138 R15 2.05980 -0.00972 0.00000 -0.01566 -0.01566 2.04414 R16 2.05980 -0.00508 0.00000 -0.00819 -0.00819 2.05161 R17 2.91018 0.00600 0.00000 0.01134 0.01134 2.92152 R18 2.83459 -0.04391 0.00000 -0.07504 -0.07504 2.75955 R19 2.05980 0.00294 0.00000 0.00474 0.00474 2.06454 R20 2.91018 -0.00252 0.00000 -0.00476 -0.00476 2.90542 R21 2.05980 0.00141 0.00000 0.00226 0.00226 2.06207 R22 2.05980 0.00111 0.00000 0.00179 0.00179 2.06159 R23 2.91018 -0.01931 0.00000 -0.03651 -0.03651 2.87367 R24 2.40940 -0.07276 0.00000 -0.06047 -0.06047 2.34893 R25 2.05980 -0.00128 0.00000 -0.00207 -0.00207 2.05773 R26 2.05980 0.00209 0.00000 0.00336 0.00336 2.06316 R27 2.05980 0.00176 0.00000 0.00284 0.00284 2.06264 R28 1.98421 -0.05859 0.00000 -0.08432 -0.08432 1.89989 A1 1.91063 -0.01706 0.00000 -0.05150 -0.05159 1.85904 A2 1.91063 0.00349 0.00000 0.01118 0.01104 1.92167 A3 1.91063 0.00353 0.00000 0.01129 0.01115 1.92178 A4 1.91063 0.00405 0.00000 0.00956 0.00946 1.92009 A5 1.91063 0.00404 0.00000 0.00953 0.00944 1.92007 A6 1.91063 0.00195 0.00000 0.00994 0.00974 1.92037 A7 2.09440 -0.02414 0.00000 -0.05057 -0.05057 2.04383 A8 2.09440 0.01401 0.00000 0.02987 0.02987 2.12426 A9 2.09440 -0.01910 0.00000 -0.03950 -0.03951 2.05489 A10 2.09440 0.00509 0.00000 0.00963 0.00964 2.10404 A11 2.09440 -0.00313 0.00000 -0.00793 -0.00791 2.08649 A12 2.09440 0.00279 0.00000 0.00752 0.00751 2.10191 A13 2.09440 0.00034 0.00000 0.00041 0.00040 2.09479 A14 2.09440 0.00614 0.00000 0.01437 0.01437 2.10877 A15 2.09440 -0.00271 0.00000 -0.00614 -0.00614 2.08825 A16 2.09440 -0.00343 0.00000 -0.00823 -0.00823 2.08616 A17 2.09440 -0.01093 0.00000 -0.02225 -0.02226 2.07213 A18 2.09440 -0.01459 0.00000 -0.03088 -0.03087 2.06352 A19 2.09440 0.02551 0.00000 0.05313 0.05313 2.14753 A20 2.09440 0.00596 0.00000 0.01402 0.01400 2.10840 A21 2.09440 0.00315 0.00000 0.01072 0.01072 2.10512 A22 2.09440 -0.00911 0.00000 -0.02474 -0.02473 2.06967 A23 2.09440 -0.00312 0.00000 -0.00784 -0.00785 2.08655 A24 2.09440 -0.00014 0.00000 -0.00101 -0.00101 2.09339 A25 2.09440 0.00327 0.00000 0.00885 0.00885 2.10325 A26 1.91063 0.02705 0.00000 0.07288 0.07318 1.98381 A27 1.91063 -0.02012 0.00000 -0.05210 -0.05316 1.85747 A28 1.91063 -0.00513 0.00000 -0.01746 -0.01787 1.89276 A29 1.91063 0.00294 0.00000 0.01503 0.01580 1.92643 A30 1.91063 -0.00947 0.00000 -0.02032 -0.02012 1.89051 A31 1.91063 0.00473 0.00000 0.00197 0.00124 1.91187 A32 1.91063 0.03289 0.00000 0.07939 0.07937 1.99001 A33 1.91063 -0.00783 0.00000 -0.01152 -0.01167 1.89896 A34 1.91063 -0.00507 0.00000 -0.00603 -0.00540 1.90523 A35 1.91063 -0.00887 0.00000 -0.01692 -0.01760 1.89304 A36 1.91063 -0.01475 0.00000 -0.04159 -0.04199 1.86864 A37 1.91063 0.00364 0.00000 -0.00332 -0.00400 1.90664 A38 2.09440 -0.01440 0.00000 -0.03018 -0.03018 2.06422 A39 2.09440 0.02418 0.00000 0.05066 0.05066 2.14506 A40 2.09440 -0.00978 0.00000 -0.02048 -0.02048 2.07391 A41 1.91063 -0.00068 0.00000 -0.00062 -0.00062 1.91001 A42 1.91063 0.00054 0.00000 0.00082 0.00082 1.91145 A43 1.91063 0.00074 0.00000 0.00153 0.00153 1.91216 A44 1.91063 0.00096 0.00000 0.00400 0.00400 1.91463 A45 1.91063 0.00104 0.00000 0.00447 0.00447 1.91510 A46 1.91063 -0.00260 0.00000 -0.01021 -0.01021 1.90042 A47 1.91063 -0.02643 0.00000 -0.07645 -0.07645 1.83418 D1 3.14159 0.00001 0.00000 0.00008 0.00008 -3.14151 D2 -1.04720 -0.00334 0.00000 -0.01290 -0.01298 -1.06017 D3 1.04720 0.00335 0.00000 0.01303 0.01311 1.06031 D4 -0.00000 -0.00007 0.00000 -0.00060 -0.00060 -0.00060 D5 3.14159 -0.00011 0.00000 -0.00088 -0.00088 3.14071 D6 3.14159 0.00003 0.00000 0.00024 0.00023 -3.14136 D7 -0.00000 0.00010 0.00000 0.00072 0.00072 0.00072 D8 0.00000 0.00007 0.00000 0.00052 0.00052 0.00052 D9 3.14159 0.00014 0.00000 0.00100 0.00101 -3.14058 D10 3.14159 0.00012 0.00000 0.00085 0.00084 -3.14075 D11 0.00000 -0.00004 0.00000 -0.00027 -0.00027 -0.00027 D12 -0.00000 0.00008 0.00000 0.00057 0.00056 0.00056 D13 -3.14159 -0.00008 0.00000 -0.00055 -0.00055 3.14104 D14 -0.00000 -0.00009 0.00000 -0.00063 -0.00062 -0.00062 D15 3.14159 0.00034 0.00000 0.00247 0.00248 -3.13911 D16 3.14159 -0.00015 0.00000 -0.00111 -0.00111 3.14048 D17 0.00000 0.00027 0.00000 0.00198 0.00199 0.00199 D18 0.00000 -0.00005 0.00000 -0.00035 -0.00035 -0.00035 D19 3.14159 -0.00009 0.00000 -0.00063 -0.00062 3.14097 D20 -3.14159 -0.00048 0.00000 -0.00345 -0.00345 3.13815 D21 -0.00000 -0.00051 0.00000 -0.00373 -0.00372 -0.00372 D22 -0.00000 0.00020 0.00000 0.00144 0.00145 0.00145 D23 3.14159 0.00015 0.00000 0.00105 0.00104 -3.14055 D24 3.14159 0.00024 0.00000 0.00172 0.00173 -3.13986 D25 0.00000 0.00018 0.00000 0.00133 0.00133 0.00133 D26 -3.14159 0.00197 0.00000 0.00702 0.00652 -3.13508 D27 1.04720 -0.00588 0.00000 -0.02411 -0.02320 1.02400 D28 -1.04720 0.00380 0.00000 0.01608 0.01568 -1.03152 D29 0.00000 0.00193 0.00000 0.00674 0.00623 0.00623 D30 -2.09440 -0.00591 0.00000 -0.02439 -0.02348 -2.11788 D31 2.09440 0.00376 0.00000 0.01580 0.01539 2.10979 D32 0.00000 -0.00021 0.00000 -0.00155 -0.00156 -0.00156 D33 3.14159 -0.00006 0.00000 -0.00043 -0.00044 3.14116 D34 3.14159 -0.00016 0.00000 -0.00116 -0.00116 3.14043 D35 -0.00000 -0.00001 0.00000 -0.00004 -0.00004 -0.00004 D36 3.14159 -0.00085 0.00000 -0.02460 -0.02496 3.11663 D37 -1.04720 0.00362 0.00000 -0.00377 -0.00407 -1.05127 D38 1.04720 0.00018 0.00000 -0.01858 -0.01917 1.02803 D39 -1.04720 -0.00713 0.00000 -0.03458 -0.03406 -1.08126 D40 1.04720 -0.00265 0.00000 -0.01374 -0.01317 1.03403 D41 3.14159 -0.00609 0.00000 -0.02856 -0.02827 3.11333 D42 1.04720 -0.00534 0.00000 -0.03541 -0.03539 1.01180 D43 3.14159 -0.00086 0.00000 -0.01457 -0.01450 3.12709 D44 -1.04720 -0.00430 0.00000 -0.02939 -0.02960 -1.07680 D45 3.14159 0.01083 0.00000 0.02292 0.02250 -3.11909 D46 1.04720 -0.01178 0.00000 -0.04364 -0.04332 1.00388 D47 -1.04720 -0.00488 0.00000 -0.02916 -0.02906 -1.07626 D48 -2.61799 -0.00038 0.00000 -0.00112 -0.00077 -2.61876 D49 0.52360 -0.00036 0.00000 -0.00096 -0.00061 0.52299 D50 1.57080 -0.00549 0.00000 -0.02526 -0.02494 1.54585 D51 -1.57080 -0.00547 0.00000 -0.02511 -0.02478 -1.59558 D52 -0.52360 0.00452 0.00000 0.01464 0.01396 -0.50964 D53 2.61799 0.00453 0.00000 0.01480 0.01412 2.63211 D54 3.14159 0.00022 0.00000 0.00159 0.00159 -3.14001 D55 -1.04720 0.00131 0.00000 0.00661 0.00661 -1.04059 D56 1.04720 -0.00110 0.00000 -0.00445 -0.00445 1.04275 D57 -0.00000 0.00020 0.00000 0.00143 0.00143 0.00143 D58 2.09440 0.00129 0.00000 0.00645 0.00646 2.10085 D59 -2.09440 -0.00111 0.00000 -0.00461 -0.00461 -2.09900 Item Value Threshold Converged? Maximum Force 0.072761 0.000450 NO RMS Force 0.015246 0.000300 NO Maximum Displacement 0.318404 0.001800 NO RMS Displacement 0.084710 0.001200 NO Predicted change in Energy=-3.828278D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105658 -0.010813 0.054598 2 8 0 0.043685 -0.005787 1.515353 3 6 0 1.293296 0.001868 2.223253 4 6 0 2.522357 0.003732 1.548762 5 6 0 3.715285 0.011013 2.285409 6 6 0 3.693873 0.017211 3.690425 7 6 0 2.447780 0.016409 4.348855 8 6 0 1.249534 0.007821 3.619006 9 1 0 0.292258 0.006832 4.131150 10 1 0 2.395630 0.022039 5.429295 11 6 0 5.034416 0.024188 4.436673 12 6 0 4.887881 0.021415 5.975711 13 6 0 6.226341 -0.006685 6.731745 14 6 0 6.270121 -0.681308 8.093889 15 1 0 7.279284 -0.616955 8.497825 16 1 0 5.570896 -0.184734 8.769523 17 1 0 5.979969 -1.728638 7.992444 18 8 0 7.268592 0.496549 6.278404 19 1 0 4.338740 0.914490 6.278323 20 1 0 4.329285 -0.864675 6.280638 21 8 0 5.746181 1.220646 3.995849 22 1 0 6.627424 1.193902 4.479047 23 1 0 5.597752 -0.864881 4.143784 24 1 0 4.667709 0.014803 1.764907 25 1 0 2.554026 0.000045 0.464823 26 1 0 -0.923126 -0.016200 -0.298511 27 1 0 0.618168 0.883856 -0.302079 28 1 0 0.625345 -0.903886 -0.295751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.462078 0.000000 3 C 2.472591 1.436213 0.000000 4 C 2.841333 2.478916 1.401975 0.000000 5 C 4.243395 3.751522 2.422804 1.402063 0.000000 6 C 5.108357 4.249158 2.813467 2.441178 1.405192 7 C 4.891515 3.716032 2.418931 2.801115 2.421654 8 C 3.743501 2.424791 1.396452 2.430227 2.803287 9 H 4.080859 2.627612 2.154571 3.412050 3.888945 10 H 5.842295 4.566329 3.390317 3.882645 3.409637 11 C 6.595184 5.782940 4.346919 3.827647 2.523532 12 C 7.611193 6.584965 5.196379 5.019351 3.872133 13 C 9.057983 8.089251 6.682926 6.370472 5.106429 14 C 10.152850 9.083060 7.726570 7.573223 6.383176 15 H 11.095783 10.073844 8.693978 8.444115 7.189613 16 H 10.288294 9.121681 7.822169 7.840185 6.747246 17 H 10.023365 8.953233 7.631718 7.515133 6.381647 18 O 9.502673 8.668234 7.238309 6.718566 5.367098 19 H 7.583530 6.479221 5.152786 5.147570 4.141054 20 H 7.571769 6.466220 5.141060 5.139044 4.135901 21 O 6.990382 6.338411 4.945270 4.226364 2.917765 22 H 7.972485 7.319041 5.912908 5.182148 3.832992 23 H 6.900287 6.204381 4.792497 4.116634 2.786472 24 H 4.872179 4.630799 3.405424 2.156241 1.085379 25 H 2.482521 2.721298 2.163682 1.084407 2.159439 26 H 1.087710 2.055465 3.357402 3.909497 5.309637 27 H 1.091017 2.103463 2.758804 2.797529 4.129054 28 H 1.091054 2.103571 2.758973 2.797258 4.128821 6 7 8 9 10 6 C 0.000000 7 C 1.409354 0.000000 8 C 2.445400 1.403049 0.000000 9 H 3.430063 2.166509 1.085666 0.000000 10 H 2.170053 1.081712 2.142635 2.471757 0.000000 11 C 1.534271 2.588138 3.872231 4.752021 2.819308 12 C 2.578411 2.932708 4.334952 4.952006 2.551448 13 C 3.957725 4.467239 5.870090 6.478936 4.046177 14 C 5.149319 5.396516 6.760605 7.204976 4.754624 15 H 6.030625 6.399885 7.781459 8.262898 5.802953 16 H 5.418601 5.416329 6.726000 7.029596 4.613263 17 H 5.175093 5.366311 6.672276 7.090240 4.741529 18 O 4.439146 5.214779 6.598508 7.315720 4.969095 19 H 2.813926 2.846951 4.175789 4.669927 2.300652 20 H 2.809035 2.836928 4.162980 4.655901 2.291303 21 O 2.398646 3.529058 4.672556 5.589000 3.836355 22 H 3.257645 4.344291 5.573882 6.454804 4.492696 23 H 2.146713 3.277354 4.465870 5.376645 3.562689 24 H 2.157772 3.406593 3.888657 4.974309 4.311628 25 H 3.421118 3.885519 3.413301 4.307853 4.967046 26 H 6.101591 5.741261 4.479729 4.593429 6.619922 27 H 5.113817 5.072586 4.067059 4.530884 6.062239 28 H 5.114087 5.073517 4.067695 4.531867 6.063613 11 12 13 14 15 11 C 0.000000 12 C 1.546001 0.000000 13 C 2.586309 1.537483 0.000000 14 C 3.924274 2.625088 1.520680 0.000000 15 H 4.684384 3.533750 2.144798 1.088905 0.000000 16 H 4.370932 2.883469 2.147986 1.091779 1.783037 17 H 4.075534 2.884884 2.148297 1.091504 1.783106 18 O 2.933708 2.446459 1.243000 2.383333 2.483110 19 H 2.160620 1.091198 2.148765 3.094040 3.989775 20 H 2.165062 1.090947 2.130367 2.662395 3.698618 21 O 1.460290 2.468742 3.036779 4.548173 5.098526 22 H 1.976791 2.576963 2.583974 4.087928 4.455861 23 H 1.092509 2.155318 2.798065 4.011124 4.674045 24 H 2.696830 4.216561 5.205696 6.565692 7.249250 25 H 4.682788 5.984748 7.263625 8.513298 9.340121 26 H 7.610250 8.551905 10.026937 11.073281 12.042257 27 H 6.534374 7.641001 9.039875 10.241416 11.138277 28 H 6.534299 7.639151 9.031159 10.114302 11.031057 16 17 18 19 20 16 H 0.000000 17 H 1.776185 0.000000 18 O 3.090629 3.090297 0.000000 19 H 2.988741 3.552178 2.959511 0.000000 20 H 2.863296 2.530112 3.239206 1.779192 0.000000 21 O 4.979335 4.972495 2.837624 2.698946 3.402414 22 H 4.628722 4.615668 2.033490 2.924643 3.572801 23 H 4.675552 3.962871 3.033448 3.050825 2.484986 24 H 7.065423 6.598774 5.231475 4.613955 4.613007 25 H 8.837629 8.449290 7.501424 6.149650 6.141904 26 H 11.154818 10.923603 10.517745 8.473970 8.461261 27 H 10.390638 10.216318 9.363808 7.559451 7.756411 28 H 10.351563 9.901838 9.450580 7.766225 7.547822 21 22 23 24 25 21 O 0.000000 22 H 1.005379 0.000000 23 H 2.096030 2.326202 0.000000 24 H 2.755768 3.549269 2.701458 0.000000 25 H 4.914047 5.842248 4.852537 2.481550 0.000000 26 H 8.028136 9.016664 7.935748 5.959538 3.559990 27 H 6.699412 7.685471 6.900727 4.628874 2.262037 28 H 7.011022 7.951376 6.666020 4.629364 2.261720 26 27 28 26 H 0.000000 27 H 1.784853 0.000000 28 H 1.784869 1.787768 0.000000 Stoichiometry C11H14O3 Framework group C1[X(C11H14O3)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.246786 0.274411 0.154744 2 8 0 4.270466 -0.772324 -0.143279 3 6 0 2.881858 -0.418281 -0.047741 4 6 0 2.473853 0.872843 0.315669 5 6 0 1.105710 1.168887 0.395179 6 6 0 0.139316 0.188131 0.114527 7 6 0 0.570724 -1.103083 -0.250072 8 6 0 1.937925 -1.407740 -0.330652 9 1 0 2.264924 -2.404137 -0.611604 10 1 0 -0.146894 -1.881017 -0.473552 11 6 0 -1.341138 0.576672 0.220742 12 6 0 -2.311639 -0.582941 -0.101042 13 6 0 -3.797353 -0.212068 0.036649 14 6 0 -4.778733 -1.304352 0.431972 15 1 0 -5.783083 -0.887058 0.485449 16 1 0 -4.751816 -2.104878 -0.309928 17 1 0 -4.497663 -1.713828 1.403933 18 8 0 -4.227484 0.937297 -0.160828 19 1 0 -2.132450 -0.917937 -1.123970 20 1 0 -2.122863 -1.409009 0.586083 21 8 0 -1.545314 1.683576 -0.709591 22 1 0 -2.513306 1.935564 -0.608195 23 1 0 -1.537286 0.915595 1.240660 24 1 0 0.788015 2.168543 0.674115 25 1 0 3.208564 1.639952 0.534032 26 1 0 6.229514 -0.175075 0.030972 27 1 0 5.127116 1.107496 -0.539493 28 1 0 5.122022 0.622506 1.181225 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2448344 0.2597593 0.2385779 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 490 symmetry adapted cartesian basis functions of A symmetry. There are 462 symmetry adapted basis functions of A symmetry. 462 basis functions, 700 primitive gaussians, 490 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 846.7344084972 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 462 RedAO= T EigKep= 2.37D-06 NBF= 462 NBsUse= 460 1.00D-06 EigRej= 9.39D-07 NBFU= 460 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385083/Gau-70316.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000024 0.001069 0.000772 Ang= -0.15 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -653.452523019 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0050 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 0.003736381 0.000169712 0.022480943 2 8 0.027932116 -0.000000479 0.005133830 3 6 -0.022497093 0.000058661 -0.024802379 4 6 0.003302475 0.000173360 0.008556062 5 6 -0.010767315 -0.001134348 0.004836788 6 6 -0.000126685 -0.001485532 0.002938915 7 6 0.001042506 -0.000163426 -0.016141044 8 6 0.005085358 -0.000059846 -0.000148053 9 1 0.001356354 0.000060219 -0.002090997 10 1 -0.000944431 0.000099992 -0.000560859 11 6 -0.003731920 0.020703763 -0.000941265 12 6 0.013423830 -0.006288268 -0.005094184 13 6 0.030017374 0.013326548 -0.010066594 14 6 -0.000053870 0.004782290 -0.007944753 15 1 -0.000711444 0.000394070 -0.000384706 16 1 -0.002157012 -0.001825041 0.001372607 17 1 -0.002066364 -0.000738956 0.001641306 18 8 -0.033948198 -0.014244243 0.007620004 19 1 -0.000684537 0.000995575 0.003089396 20 1 -0.003595390 0.001114979 0.002071300 21 8 0.018893632 -0.016604340 0.017825827 22 1 -0.025354472 0.001381024 -0.012100736 23 1 0.002854141 -0.001366122 -0.001487063 24 1 -0.001514786 0.000628683 0.000955391 25 1 0.001583629 0.000043811 0.003368602 26 1 -0.000318829 0.000010260 0.002924540 27 1 -0.000373285 0.000661116 -0.001519330 28 1 -0.000382163 -0.000693463 -0.001533547 ------------------------------------------------------------------- Cartesian Forces: Max 0.033948198 RMS 0.009868082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040167140 RMS 0.006860030 Search for a local minimum. Step number 2 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.40D-02 DEPred=-3.83D-02 R= 8.89D-01 TightC=F SS= 1.41D+00 RLast= 3.20D-01 DXNew= 5.0454D-01 9.6104D-01 Trust test= 8.89D-01 RLast= 3.20D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00242 Eigenvalues --- 0.00369 0.00369 0.00370 0.01139 0.01518 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.03903 0.04627 0.05139 Eigenvalues --- 0.05314 0.07221 0.07248 0.07936 0.09417 Eigenvalues --- 0.09879 0.10288 0.12886 0.15838 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16426 0.18139 Eigenvalues --- 0.19867 0.21654 0.22016 0.23143 0.23606 Eigenvalues --- 0.24054 0.25000 0.25000 0.25000 0.26560 Eigenvalues --- 0.27847 0.28519 0.28519 0.28802 0.32135 Eigenvalues --- 0.32377 0.34415 0.34781 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.36123 Eigenvalues --- 0.38274 0.38589 0.40251 0.41741 0.41790 Eigenvalues --- 0.41790 0.47534 0.71714 RFO step: Lambda=-1.86361958D-02 EMin= 2.36697244D-03 Quartic linear search produced a step of 0.49671. Iteration 1 RMS(Cart)= 0.09473347 RMS(Int)= 0.00224685 Iteration 2 RMS(Cart)= 0.00395458 RMS(Int)= 0.00024358 Iteration 3 RMS(Cart)= 0.00000735 RMS(Int)= 0.00024353 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76293 -0.02222 -0.03560 -0.06558 -0.10118 2.66175 R2 2.05547 -0.00065 -0.00215 -0.00079 -0.00294 2.05254 R3 2.06172 0.00086 0.00095 0.00268 0.00364 2.06536 R4 2.06179 0.00088 0.00099 0.00271 0.00370 2.06550 R5 2.71405 -0.04017 -0.05987 -0.12243 -0.18230 2.53174 R6 2.64935 -0.00825 -0.02114 -0.01010 -0.03126 2.61809 R7 2.63891 -0.00993 -0.02633 -0.01178 -0.03813 2.60078 R8 2.64951 -0.01116 -0.02106 -0.02040 -0.04146 2.60806 R9 2.04923 -0.00332 -0.00525 -0.00898 -0.01423 2.03501 R10 2.65543 -0.01041 -0.01812 -0.02085 -0.03896 2.61647 R11 2.05107 -0.00179 -0.00434 -0.00353 -0.00787 2.04320 R12 2.66329 -0.01234 -0.01422 -0.03090 -0.04510 2.61819 R13 2.89935 -0.00835 -0.00538 -0.03604 -0.04142 2.85793 R14 2.65138 -0.01186 -0.02014 -0.02405 -0.04419 2.60719 R15 2.04414 -0.00051 -0.00778 0.00457 -0.00321 2.04093 R16 2.05161 -0.00218 -0.00407 -0.00537 -0.00944 2.04217 R17 2.92152 -0.00768 0.00563 -0.04264 -0.03700 2.88451 R18 2.75955 -0.01735 -0.03727 -0.04297 -0.08024 2.67931 R19 2.06454 0.00298 0.00236 0.01008 0.01243 2.07698 R20 2.90542 -0.01161 -0.00236 -0.05472 -0.05708 2.84834 R21 2.06207 0.00202 0.00112 0.00721 0.00834 2.07040 R22 2.06159 0.00151 0.00089 0.00538 0.00627 2.06786 R23 2.87367 -0.00606 -0.01813 -0.01346 -0.03159 2.84208 R24 2.34893 -0.03701 -0.03004 -0.04926 -0.07929 2.26964 R25 2.05773 -0.00078 -0.00103 -0.00228 -0.00331 2.05443 R26 2.06316 0.00140 0.00167 0.00425 0.00592 2.06908 R27 2.06264 0.00111 0.00141 0.00328 0.00469 2.06733 R28 1.89989 -0.02808 -0.04188 -0.06519 -0.10707 1.79282 A1 1.85904 -0.00571 -0.02563 -0.02419 -0.04981 1.80923 A2 1.92167 0.00266 0.00548 0.01829 0.02341 1.94508 A3 1.92178 0.00268 0.00554 0.01844 0.02361 1.94539 A4 1.92009 0.00020 0.00470 -0.00708 -0.00238 1.91772 A5 1.92007 0.00019 0.00469 -0.00720 -0.00250 1.91757 A6 1.92037 -0.00014 0.00484 0.00111 0.00530 1.92568 A7 2.04383 -0.00058 -0.02512 0.02003 -0.00509 2.03873 A8 2.12426 0.01236 0.01483 0.05417 0.06902 2.19328 A9 2.05489 -0.01104 -0.01962 -0.04351 -0.06312 1.99177 A10 2.10404 -0.00132 0.00479 -0.01067 -0.00591 2.09813 A11 2.08649 -0.00120 -0.00393 -0.00265 -0.00659 2.07990 A12 2.10191 0.00232 0.00373 0.01380 0.01753 2.11944 A13 2.09479 -0.00112 0.00020 -0.01115 -0.01094 2.08385 A14 2.10877 0.00265 0.00714 0.00912 0.01625 2.12501 A15 2.08825 -0.00121 -0.00305 -0.00414 -0.00723 2.08102 A16 2.08616 -0.00145 -0.00409 -0.00501 -0.00914 2.07702 A17 2.07213 -0.00267 -0.01106 -0.00646 -0.01748 2.05465 A18 2.06352 -0.00186 -0.01533 0.00483 -0.01052 2.05301 A19 2.14753 0.00453 0.02639 0.00162 0.02800 2.17553 A20 2.10840 0.00219 0.00696 0.00505 0.01203 2.12043 A21 2.10512 -0.00011 0.00533 -0.00358 0.00173 2.10685 A22 2.06967 -0.00209 -0.01228 -0.00147 -0.01376 2.05591 A23 2.08655 0.00035 -0.00390 0.00560 0.00169 2.08824 A24 2.09339 -0.00141 -0.00050 -0.01049 -0.01098 2.08240 A25 2.10325 0.00106 0.00440 0.00488 0.00929 2.11254 A26 1.98381 0.00395 0.03635 0.00061 0.03703 2.02084 A27 1.85747 0.00087 -0.02640 0.04210 0.01508 1.87256 A28 1.89276 -0.00138 -0.00888 0.00200 -0.00690 1.88586 A29 1.92643 -0.00245 0.00785 -0.02056 -0.01300 1.91342 A30 1.89051 -0.00062 -0.01000 -0.00307 -0.01320 1.87731 A31 1.91187 -0.00043 0.00062 -0.02158 -0.02156 1.89032 A32 1.99001 -0.00782 0.03943 -0.08585 -0.04670 1.94331 A33 1.89896 0.00297 -0.00580 0.01288 0.00565 1.90461 A34 1.90523 0.00390 -0.00268 0.04957 0.04745 1.95269 A35 1.89304 0.00062 -0.00874 -0.01554 -0.02523 1.86781 A36 1.86864 0.00303 -0.02086 0.05626 0.03585 1.90449 A37 1.90664 -0.00270 -0.00199 -0.01609 -0.01843 1.88820 A38 2.06422 -0.00311 -0.01499 -0.00335 -0.01835 2.04587 A39 2.14506 -0.00606 0.02516 -0.05682 -0.03166 2.11339 A40 2.07391 0.00917 -0.01017 0.06016 0.04998 2.12389 A41 1.91001 -0.00052 -0.00031 -0.00031 -0.00067 1.90934 A42 1.91145 0.00179 0.00041 0.01247 0.01286 1.92431 A43 1.91216 0.00159 0.00076 0.01071 0.01145 1.92361 A44 1.91463 -0.00001 0.00199 0.00117 0.00312 1.91775 A45 1.91510 0.00020 0.00222 0.00327 0.00544 1.92055 A46 1.90042 -0.00304 -0.00507 -0.02733 -0.03239 1.86803 A47 1.83418 -0.00052 -0.03797 0.03584 -0.00213 1.83205 D1 -3.14151 0.00001 0.00004 0.00080 0.00083 -3.14068 D2 -1.06017 -0.00164 -0.00645 -0.01187 -0.01882 -1.07900 D3 1.06031 0.00167 0.00651 0.01353 0.02055 1.08085 D4 -0.00060 -0.00007 -0.00030 -0.00324 -0.00354 -0.00414 D5 3.14071 -0.00007 -0.00044 -0.00311 -0.00355 3.13717 D6 -3.14136 0.00002 0.00011 0.00061 0.00071 -3.14066 D7 0.00072 0.00007 0.00036 0.00204 0.00240 0.00312 D8 0.00052 0.00003 0.00026 0.00048 0.00072 0.00124 D9 -3.14058 0.00008 0.00050 0.00191 0.00241 -3.13817 D10 -3.14075 0.00004 0.00042 0.00086 0.00126 -3.13949 D11 -0.00027 -0.00004 -0.00014 -0.00137 -0.00149 -0.00177 D12 0.00056 0.00004 0.00028 0.00099 0.00127 0.00183 D13 3.14104 -0.00005 -0.00027 -0.00123 -0.00148 3.13956 D14 -0.00062 -0.00010 -0.00031 -0.00338 -0.00372 -0.00434 D15 -3.13911 0.00031 0.00123 0.00934 0.01057 -3.12855 D16 3.14048 -0.00015 -0.00055 -0.00480 -0.00536 3.13512 D17 0.00199 0.00026 0.00099 0.00793 0.00892 0.01091 D18 -0.00035 0.00011 -0.00017 0.00469 0.00454 0.00419 D19 3.14097 0.00014 -0.00031 0.00672 0.00640 -3.13582 D20 3.13815 -0.00030 -0.00171 -0.00801 -0.00971 3.12844 D21 -0.00372 -0.00027 -0.00185 -0.00599 -0.00785 -0.01157 D22 0.00145 -0.00004 0.00072 -0.00319 -0.00246 -0.00101 D23 -3.14055 0.00004 0.00052 0.00051 0.00105 -3.13950 D24 -3.13986 -0.00007 0.00086 -0.00532 -0.00446 3.13887 D25 0.00133 0.00001 0.00066 -0.00162 -0.00095 0.00038 D26 -3.13508 -0.00033 0.00324 -0.00100 0.00220 -3.13288 D27 1.02400 -0.00030 -0.01152 -0.00494 -0.01629 1.00771 D28 -1.03152 0.00045 0.00779 -0.00310 0.00451 -1.02700 D29 0.00623 -0.00029 0.00309 0.00111 0.00420 0.01043 D30 -2.11788 -0.00026 -0.01166 -0.00282 -0.01429 -2.13217 D31 2.10979 0.00048 0.00765 -0.00098 0.00651 2.11630 D32 -0.00156 -0.00004 -0.00077 0.00038 -0.00039 -0.00195 D33 3.14116 0.00005 -0.00022 0.00263 0.00242 -3.13961 D34 3.14043 -0.00012 -0.00058 -0.00325 -0.00380 3.13663 D35 -0.00004 -0.00003 -0.00002 -0.00100 -0.00099 -0.00103 D36 3.11663 0.00037 -0.01240 0.04823 0.03550 -3.13106 D37 -1.05127 -0.00190 -0.00202 -0.01967 -0.02187 -1.07314 D38 1.02803 -0.00115 -0.00952 -0.00263 -0.01225 1.01578 D39 -1.08126 0.00240 -0.01692 0.08800 0.07108 -1.01018 D40 1.03403 0.00013 -0.00654 0.02010 0.01371 1.04774 D41 3.11333 0.00088 -0.01404 0.03714 0.02334 3.13666 D42 1.01180 0.00003 -0.01758 0.04747 0.02984 1.04165 D43 3.12709 -0.00224 -0.00720 -0.02042 -0.02753 3.09956 D44 -1.07680 -0.00149 -0.01470 -0.00338 -0.01790 -1.09470 D45 -3.11909 0.00074 0.01118 -0.03659 -0.02567 3.13843 D46 1.00388 -0.00318 -0.02152 -0.05204 -0.07318 0.93070 D47 -1.07626 -0.00064 -0.01444 -0.02217 -0.03672 -1.11298 D48 -2.61876 -0.00185 -0.00038 -0.08380 -0.08338 -2.70214 D49 0.52299 -0.00173 -0.00030 -0.07536 -0.07507 0.44793 D50 1.54585 -0.00092 -0.01239 -0.03210 -0.04481 1.50105 D51 -1.59558 -0.00080 -0.01231 -0.02366 -0.03649 -1.63207 D52 -0.50964 0.00031 0.00693 -0.03536 -0.02861 -0.53825 D53 2.63211 0.00043 0.00701 -0.02692 -0.02029 2.61182 D54 -3.14001 0.00030 0.00079 0.01613 0.01702 -3.12299 D55 -1.04059 0.00107 0.00328 0.02505 0.02846 -1.01213 D56 1.04275 -0.00060 -0.00221 0.00571 0.00357 1.04632 D57 0.00143 0.00018 0.00071 0.00803 0.00864 0.01007 D58 2.10085 0.00095 0.00321 0.01695 0.02008 2.12093 D59 -2.09900 -0.00072 -0.00229 -0.00239 -0.00481 -2.10381 Item Value Threshold Converged? Maximum Force 0.040167 0.000450 NO RMS Force 0.006860 0.000300 NO Maximum Displacement 0.366978 0.001800 NO RMS Displacement 0.095199 0.001200 NO Predicted change in Energy=-1.379454D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.174627 0.027429 0.138499 2 8 0 0.151570 0.007879 1.546710 3 6 0 1.337233 0.002413 2.170474 4 6 0 2.576187 0.009645 1.550504 5 6 0 3.717039 0.001462 2.327119 6 6 0 3.656851 -0.008687 3.710348 7 6 0 2.403554 -0.015557 4.300915 8 6 0 1.250114 -0.011267 3.543922 9 1 0 0.276211 -0.014844 4.012273 10 1 0 2.300371 -0.021615 5.375971 11 6 0 4.964992 -0.009351 4.469280 12 6 0 4.849695 -0.032673 5.991160 13 6 0 6.207906 -0.016589 6.644523 14 6 0 6.314004 -0.602987 8.025388 15 1 0 7.337362 -0.508751 8.380023 16 1 0 5.633629 -0.086078 8.710023 17 1 0 6.017075 -1.655831 8.012813 18 8 0 7.160102 0.454439 6.084208 19 1 0 4.322568 0.867883 6.325070 20 1 0 4.292280 -0.905484 6.344577 21 8 0 5.687912 1.140999 4.063917 22 1 0 6.496440 1.109464 4.559249 23 1 0 5.534163 -0.899374 4.166133 24 1 0 4.684435 0.019400 1.844574 25 1 0 2.667235 0.023498 0.477570 26 1 0 -0.876456 0.029377 -0.135276 27 1 0 0.659077 0.930773 -0.240710 28 1 0 0.662185 -0.863314 -0.265907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408536 0.000000 3 C 2.341196 1.339742 0.000000 4 C 2.785958 2.424621 1.385432 0.000000 5 C 4.164062 3.649883 2.384956 1.380124 0.000000 6 C 4.988516 4.119296 2.784235 2.415181 1.384574 7 C 4.721829 3.557756 2.382466 2.755939 2.370950 8 C 3.571424 2.279478 1.376276 2.394290 2.750725 9 H 3.875336 2.468815 2.125626 3.369094 3.831358 10 H 5.652637 4.391065 3.347152 3.835525 3.361990 11 C 6.457910 5.631229 4.294797 3.771737 2.479184 12 C 7.490895 6.467392 5.190016 4.988994 3.835266 13 C 8.873034 7.916281 6.613693 6.256125 4.984448 14 C 10.014608 8.962255 7.708098 7.501381 6.291251 15 H 10.932290 9.929586 8.649932 8.341454 7.071400 16 H 10.162904 9.020801 7.825124 7.785618 6.665017 17 H 9.948486 8.887213 7.667048 7.508326 6.353259 18 O 9.183172 8.361090 7.030466 6.462553 5.116208 19 H 7.495695 6.400747 5.188635 5.155862 4.135331 20 H 7.506051 6.403065 5.194201 5.173546 4.158536 21 O 6.858954 6.186387 4.879540 4.156927 2.863451 22 H 7.789683 7.109590 5.792170 5.062661 3.732981 23 H 6.767970 6.054485 4.733930 4.051845 2.737775 24 H 4.821735 4.542656 3.363074 2.128681 1.081216 25 H 2.515567 2.733473 2.152968 1.076879 2.126830 26 H 1.086155 1.971390 3.196503 3.842263 5.211944 27 H 1.092942 2.074649 2.671246 2.780689 4.099817 28 H 1.093013 2.074918 2.672288 2.779354 4.099238 6 7 8 9 10 6 C 0.000000 7 C 1.385486 0.000000 8 C 2.412486 1.379667 0.000000 9 H 3.394101 2.146835 1.080672 0.000000 10 H 2.148141 1.080014 2.111765 2.440685 0.000000 11 C 1.512352 2.566973 3.828395 4.711003 2.814684 12 C 2.574016 2.973353 4.352749 4.983279 2.622525 13 C 3.888100 4.468288 5.847517 6.489511 4.108294 14 C 5.102276 5.432162 6.787978 7.273647 4.844239 15 H 5.966748 6.420656 7.790376 8.317514 5.884973 16 H 5.376839 5.466132 6.775649 7.125719 4.714941 17 H 5.176383 5.433803 6.737915 7.187119 4.841228 18 O 4.257049 5.101547 6.449643 7.204241 4.934087 19 H 2.836958 2.925797 4.236469 4.743548 2.404429 20 H 2.854326 2.921611 4.230611 4.728815 2.384769 21 O 2.360508 3.490101 4.614344 5.534000 3.814263 22 H 3.167674 4.252544 5.459933 6.344644 4.421920 23 H 2.127290 3.255766 4.419158 5.334053 3.562524 24 H 2.130219 3.352202 3.831878 4.912487 4.261011 25 H 3.381010 3.832626 3.378158 4.267621 4.912327 26 H 5.944842 5.517270 4.249758 4.304969 6.361499 27 H 5.047781 4.956319 3.944642 4.373630 5.928575 28 H 5.050645 4.960536 3.947966 4.378549 5.934888 11 12 13 14 15 11 C 0.000000 12 C 1.526419 0.000000 13 C 2.505308 1.507275 0.000000 14 C 3.849434 2.570513 1.503964 0.000000 15 H 4.601244 3.481638 2.128345 1.087156 0.000000 16 H 4.293818 2.830128 2.144974 1.094911 1.786129 17 H 4.046529 2.843325 2.143769 1.093985 1.787118 18 O 2.764345 2.363031 1.201040 2.366899 2.495981 19 H 2.150862 1.095609 2.106855 3.003390 3.899606 20 H 2.184567 1.094264 2.133008 2.646506 3.684150 21 O 1.417829 2.407152 2.875749 4.373412 4.906234 22 H 1.898730 2.463049 2.387386 3.870386 4.233684 23 H 1.099088 2.133164 2.715816 3.948398 4.600107 24 H 2.639815 4.150205 5.036047 6.422252 7.073122 25 H 4.605922 5.930090 7.111207 8.406007 9.194680 26 H 7.438141 8.386052 9.805915 10.894908 11.843424 27 H 6.450484 7.571375 8.893449 10.132077 10.999489 28 H 6.454873 7.574701 8.900899 10.037748 10.928669 16 17 18 19 20 16 H 0.000000 17 H 1.759902 0.000000 18 O 3.084993 3.078841 0.000000 19 H 2.883908 3.476918 2.877594 0.000000 20 H 2.840067 2.514150 3.184585 1.773732 0.000000 21 O 4.805723 4.850194 2.592351 2.655480 3.367090 22 H 4.404848 4.450140 1.787457 2.811086 3.479329 23 H 4.617173 3.949985 2.855784 3.041738 2.507575 24 H 6.931558 6.529127 4.928761 4.574464 4.610773 25 H 8.751274 8.415549 7.197636 6.135664 6.158373 26 H 10.983345 10.805186 10.170984 8.334808 8.341360 27 H 10.290568 10.174444 9.082665 7.518949 7.741964 28 H 10.290125 9.891417 9.180597 7.735401 7.541742 21 22 23 24 25 21 O 0.000000 22 H 0.948718 0.000000 23 H 2.048709 2.261846 0.000000 24 H 2.681499 3.441085 2.637388 0.000000 25 H 4.820289 5.701074 4.761981 2.436763 0.000000 26 H 7.871458 8.807086 7.775649 5.902831 3.596298 27 H 6.622929 7.559521 6.821742 4.624124 2.317708 28 H 6.929832 7.823843 6.586383 4.627290 2.315042 26 27 28 26 H 0.000000 27 H 1.783674 0.000000 28 H 1.783641 1.794267 0.000000 Stoichiometry C11H14O3 Framework group C1[X(C11H14O3)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.126739 0.270617 0.114713 2 8 0 4.159958 -0.724370 -0.128825 3 6 0 2.875649 -0.356928 -0.026635 4 6 0 2.421628 0.910347 0.300935 5 6 0 1.062667 1.141074 0.369726 6 6 0 0.139915 0.140713 0.115064 7 6 0 0.624735 -1.115807 -0.210018 8 6 0 1.979004 -1.369606 -0.280888 9 1 0 2.349154 -2.352093 -0.536934 10 1 0 -0.052057 -1.930908 -0.419765 11 6 0 -1.326449 0.498538 0.209647 12 6 0 -2.306571 -0.638337 -0.067537 13 6 0 -3.735057 -0.169376 0.039145 14 6 0 -4.775490 -1.203231 0.371638 15 1 0 -5.755644 -0.733637 0.397883 16 1 0 -4.766217 -2.004085 -0.374939 17 1 0 -4.554689 -1.664281 1.338842 18 8 0 -4.025217 0.981653 -0.143708 19 1 0 -2.161913 -0.994919 -1.093346 20 1 0 -2.154759 -1.482448 0.612055 21 8 0 -1.560327 1.561315 -0.699223 22 1 0 -2.484999 1.756349 -0.615491 23 1 0 -1.522679 0.864912 1.227124 24 1 0 0.707092 2.132664 0.613333 25 1 0 3.105628 1.717780 0.500594 26 1 0 6.070329 -0.249045 -0.024292 27 1 0 5.045185 1.091123 -0.602671 28 1 0 5.059636 0.651774 1.136914 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4059909 0.2695467 0.2479792 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 490 symmetry adapted cartesian basis functions of A symmetry. There are 462 symmetry adapted basis functions of A symmetry. 462 basis functions, 700 primitive gaussians, 490 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 865.2151785932 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 462 RedAO= T EigKep= 2.00D-06 NBF= 462 NBsUse= 460 1.00D-06 EigRej= 7.79D-07 NBFU= 460 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385083/Gau-70316.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999975 0.007014 0.000673 -0.000077 Ang= 0.81 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -653.456733928 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0032 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 -0.009393326 0.000073780 -0.003777316 2 8 -0.010076869 0.000008275 -0.010162479 3 6 0.000443658 0.000004214 0.004944835 4 6 0.001748054 0.000078251 -0.006052140 5 6 0.006391759 -0.000091497 -0.002933229 6 6 0.005646340 -0.002529549 0.003516036 7 6 -0.001783484 -0.000124005 0.009154583 8 6 0.002745370 -0.000184962 0.013415888 9 1 -0.001431484 0.000020591 -0.000065085 10 1 0.000635207 0.000017024 0.002668415 11 6 -0.002261784 0.000968712 -0.002344601 12 6 -0.005258555 -0.002955281 -0.001533428 13 6 -0.016996406 -0.008860028 0.011604440 14 6 0.001658081 -0.000072868 0.002935302 15 1 0.000531639 -0.000411741 0.001680814 16 1 -0.000020883 -0.000434927 -0.000536525 17 1 0.000178761 0.000420851 -0.000010374 18 8 0.027157474 0.006712950 -0.003697799 19 1 -0.001622787 -0.000182973 0.001472298 20 1 -0.001253898 0.001628469 -0.000266534 21 8 -0.019652892 0.006100798 -0.017686480 22 1 0.020531864 0.001941713 0.009692343 23 1 -0.000221912 -0.002374466 -0.000085730 24 1 0.001451651 0.000143908 -0.000927814 25 1 0.000123547 -0.000005434 -0.002689392 26 1 -0.000305771 0.000085469 -0.005923777 27 1 0.000530074 0.000045801 -0.001194492 28 1 0.000506571 -0.000023076 -0.001197759 ------------------------------------------------------------------- Cartesian Forces: Max 0.027157474 RMS 0.006398507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026946683 RMS 0.006496999 Search for a local minimum. Step number 3 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.21D-03 DEPred=-1.38D-02 R= 3.05D-01 Trust test= 3.05D-01 RLast= 3.91D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00237 0.00237 0.00248 Eigenvalues --- 0.00369 0.00369 0.00371 0.01129 0.01516 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.04126 0.04300 0.05172 Eigenvalues --- 0.05351 0.07117 0.07150 0.08135 0.09084 Eigenvalues --- 0.09632 0.10505 0.12656 0.15745 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16046 0.16464 0.18670 Eigenvalues --- 0.20156 0.21874 0.22534 0.23129 0.23722 Eigenvalues --- 0.24412 0.25000 0.25000 0.25704 0.27836 Eigenvalues --- 0.28371 0.28519 0.28691 0.31964 0.32313 Eigenvalues --- 0.32794 0.34762 0.34781 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.35114 0.38026 Eigenvalues --- 0.38297 0.40161 0.41609 0.41719 0.41790 Eigenvalues --- 0.45233 0.49057 0.74585 RFO step: Lambda=-5.87232224D-03 EMin= 2.34320816D-03 Quartic linear search produced a step of -0.39619. Iteration 1 RMS(Cart)= 0.14446360 RMS(Int)= 0.00792017 Iteration 2 RMS(Cart)= 0.01310281 RMS(Int)= 0.00015371 Iteration 3 RMS(Cart)= 0.00014663 RMS(Int)= 0.00012974 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00012974 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66175 0.01195 0.04009 -0.02079 0.01929 2.68104 R2 2.05254 0.00179 0.00116 0.00213 0.00329 2.05583 R3 2.06536 0.00069 -0.00144 0.00276 0.00132 2.06668 R4 2.06550 0.00069 -0.00147 0.00278 0.00132 2.06681 R5 2.53174 0.02695 0.07223 -0.02897 0.04326 2.57500 R6 2.61809 0.01108 0.01238 0.00629 0.01871 2.63680 R7 2.60078 0.01980 0.01511 0.01669 0.03181 2.63260 R8 2.60806 0.01069 0.01643 0.00017 0.01661 2.62466 R9 2.03501 0.00269 0.00564 -0.00130 0.00434 2.03935 R10 2.61647 0.00955 0.01544 -0.00130 0.01412 2.63059 R11 2.04320 0.00172 0.00312 0.00010 0.00322 2.04642 R12 2.61819 0.00862 0.01787 -0.00685 0.01099 2.62918 R13 2.85793 0.00301 0.01641 -0.01428 0.00213 2.86006 R14 2.60719 0.00891 0.01751 -0.00385 0.01365 2.62084 R15 2.04093 0.00260 0.00127 0.00504 0.00631 2.04724 R16 2.04217 0.00126 0.00374 -0.00156 0.00218 2.04435 R17 2.88451 0.01135 0.01466 0.00187 0.01653 2.90104 R18 2.67931 0.00926 0.03179 -0.01418 0.01761 2.69692 R19 2.07698 0.00183 -0.00493 0.00883 0.00391 2.08088 R20 2.84834 0.01643 0.02262 0.00396 0.02657 2.87491 R21 2.07040 0.00108 -0.00330 0.00581 0.00251 2.07291 R22 2.06786 -0.00075 -0.00248 0.00174 -0.00075 2.06711 R23 2.84208 0.00410 0.01252 -0.00306 0.00945 2.85153 R24 2.26964 0.02589 0.03142 -0.00905 0.02237 2.29200 R25 2.05443 0.00101 0.00131 0.00029 0.00160 2.05603 R26 2.06908 -0.00053 -0.00234 0.00169 -0.00066 2.06843 R27 2.06733 -0.00045 -0.00186 0.00125 -0.00061 2.06673 R28 1.79282 0.02249 0.04242 -0.00913 0.03329 1.82610 A1 1.80923 0.00883 0.01973 0.01077 0.03038 1.83961 A2 1.94508 -0.00027 -0.00928 0.01055 0.00132 1.94641 A3 1.94539 -0.00027 -0.00935 0.01064 0.00134 1.94673 A4 1.91772 -0.00285 0.00094 -0.01171 -0.01089 1.90683 A5 1.91757 -0.00286 0.00099 -0.01183 -0.01096 1.90661 A6 1.92568 -0.00214 -0.00210 -0.00807 -0.00998 1.91570 A7 2.03873 0.01340 0.00202 0.03569 0.03771 2.07644 A8 2.19328 -0.00399 -0.02735 0.02340 -0.00397 2.18931 A9 1.99177 0.01039 0.02501 -0.00454 0.02044 2.01221 A10 2.09813 -0.00641 0.00234 -0.01886 -0.01647 2.08166 A11 2.07990 0.00215 0.00261 0.00309 0.00574 2.08564 A12 2.11944 -0.00118 -0.00695 0.00585 -0.00112 2.11832 A13 2.08385 -0.00097 0.00434 -0.00894 -0.00463 2.07922 A14 2.12501 0.00138 -0.00644 0.00937 0.00292 2.12793 A15 2.08102 -0.00088 0.00286 -0.00508 -0.00223 2.07879 A16 2.07702 -0.00050 0.00362 -0.00457 -0.00096 2.07606 A17 2.05465 0.00029 0.00692 -0.00682 0.00005 2.05471 A18 2.05301 0.00258 0.00417 0.00540 0.00959 2.06260 A19 2.17553 -0.00287 -0.01109 0.00142 -0.00965 2.16588 A20 2.12043 -0.00079 -0.00477 0.00189 -0.00291 2.11751 A21 2.10685 -0.00051 -0.00069 -0.00206 -0.00273 2.10412 A22 2.05591 0.00130 0.00545 0.00016 0.00563 2.06154 A23 2.08824 0.00337 -0.00067 0.01132 0.01066 2.09890 A24 2.08240 -0.00238 0.00435 -0.01337 -0.00902 2.07338 A25 2.11254 -0.00099 -0.00368 0.00204 -0.00165 2.11089 A26 2.02084 -0.00774 -0.01467 -0.01318 -0.02805 1.99278 A27 1.87256 -0.00398 -0.00598 0.00823 0.00264 1.87519 A28 1.88586 0.00162 0.00273 -0.01680 -0.01451 1.87135 A29 1.91342 0.01116 0.00515 0.03359 0.03904 1.95247 A30 1.87731 -0.00036 0.00523 -0.00971 -0.00506 1.87225 A31 1.89032 -0.00047 0.00854 -0.00243 0.00608 1.89640 A32 1.94331 0.02503 0.01850 0.03788 0.05621 1.99952 A33 1.90461 -0.00556 -0.00224 -0.00361 -0.00577 1.89884 A34 1.95269 -0.00706 -0.01880 0.00943 -0.00960 1.94309 A35 1.86781 -0.00508 0.00999 -0.01311 -0.00328 1.86453 A36 1.90449 -0.00998 -0.01420 -0.00013 -0.01473 1.88976 A37 1.88820 0.00217 0.00730 -0.03357 -0.02653 1.86167 A38 2.04587 -0.00650 0.00727 -0.02073 -0.01355 2.03232 A39 2.11339 0.01593 0.01254 0.01258 0.02503 2.13843 A40 2.12389 -0.00943 -0.01980 0.00794 -0.01193 2.11196 A41 1.90934 0.00239 0.00027 0.01051 0.01078 1.92012 A42 1.92431 -0.00066 -0.00510 0.00377 -0.00133 1.92298 A43 1.92361 -0.00042 -0.00454 0.00387 -0.00068 1.92293 A44 1.91775 -0.00059 -0.00124 0.00117 -0.00007 1.91769 A45 1.92055 -0.00070 -0.00216 0.00230 0.00014 1.92069 A46 1.86803 -0.00010 0.01283 -0.02222 -0.00941 1.85862 A47 1.83205 0.00643 0.00084 0.03197 0.03281 1.86486 D1 -3.14068 0.00002 -0.00033 0.00327 0.00294 -3.13774 D2 -1.07900 0.00161 0.00746 0.00078 0.00848 -1.07051 D3 1.08085 -0.00157 -0.00814 0.00585 -0.00254 1.07831 D4 -0.00414 -0.00003 0.00140 -0.01034 -0.00894 -0.01307 D5 3.13717 -0.00003 0.00140 -0.01041 -0.00901 3.12816 D6 -3.14066 -0.00000 -0.00028 0.00087 0.00059 -3.14007 D7 0.00312 -0.00000 -0.00095 0.00296 0.00201 0.00513 D8 0.00124 -0.00000 -0.00029 0.00094 0.00066 0.00190 D9 -3.13817 -0.00001 -0.00096 0.00303 0.00207 -3.13609 D10 -3.13949 -0.00000 -0.00050 0.00164 0.00115 -3.13835 D11 -0.00177 -0.00001 0.00059 -0.00222 -0.00163 -0.00340 D12 0.00183 -0.00000 -0.00050 0.00159 0.00108 0.00291 D13 3.13956 -0.00001 0.00059 -0.00228 -0.00170 3.13786 D14 -0.00434 0.00001 0.00147 -0.00439 -0.00290 -0.00724 D15 -3.12855 0.00005 -0.00419 0.01465 0.01047 -3.11808 D16 3.13512 0.00001 0.00212 -0.00642 -0.00429 3.13083 D17 0.01091 0.00005 -0.00353 0.01263 0.00909 0.02000 D18 0.00419 -0.00001 -0.00180 0.00508 0.00327 0.00746 D19 -3.13582 -0.00001 -0.00254 0.00802 0.00550 -3.13031 D20 3.12844 -0.00005 0.00385 -0.01393 -0.01009 3.11834 D21 -0.01157 -0.00005 0.00311 -0.01099 -0.00786 -0.01943 D22 -0.00101 0.00001 0.00097 -0.00244 -0.00148 -0.00249 D23 -3.13950 0.00002 -0.00042 0.00216 0.00172 -3.13778 D24 3.13887 0.00001 0.00177 -0.00561 -0.00383 3.13504 D25 0.00038 0.00002 0.00038 -0.00100 -0.00063 -0.00025 D26 -3.13288 0.00349 -0.00087 0.01503 0.01392 -3.11895 D27 1.00771 -0.00269 0.00645 -0.02613 -0.01957 0.98814 D28 -1.02700 -0.00090 -0.00179 -0.01899 -0.02063 -1.04763 D29 0.01043 0.00349 -0.00166 0.01820 0.01629 0.02672 D30 -2.13217 -0.00269 0.00566 -0.02296 -0.01720 -2.14937 D31 2.11630 -0.00089 -0.00258 -0.01582 -0.01826 2.09804 D32 -0.00195 -0.00000 0.00015 -0.00082 -0.00067 -0.00262 D33 -3.13961 0.00001 -0.00096 0.00315 0.00219 -3.13742 D34 3.13663 -0.00002 0.00151 -0.00530 -0.00380 3.13282 D35 -0.00103 -0.00000 0.00039 -0.00133 -0.00095 -0.00198 D36 -3.13106 -0.00410 -0.01406 -0.13659 -0.15046 3.00167 D37 -1.07314 0.00118 0.00867 -0.13226 -0.12340 -1.19654 D38 1.01578 -0.00423 0.00485 -0.17060 -0.16564 0.85014 D39 -1.01018 -0.00613 -0.02816 -0.10876 -0.13698 -1.14716 D40 1.04774 -0.00085 -0.00543 -0.10443 -0.10992 0.93782 D41 3.13666 -0.00625 -0.00925 -0.14276 -0.15216 2.98450 D42 1.04165 -0.00083 -0.01182 -0.09892 -0.11079 0.93086 D43 3.09956 0.00445 0.01091 -0.09459 -0.08372 3.01584 D44 -1.09470 -0.00095 0.00709 -0.13293 -0.12597 -1.22066 D45 3.13843 -0.00115 0.01017 -0.08154 -0.07116 3.06727 D46 0.93070 0.00390 0.02899 -0.09253 -0.06366 0.86704 D47 -1.11298 -0.00159 0.01455 -0.09814 -0.08367 -1.19665 D48 -2.70214 0.00048 0.03303 -0.19527 -0.16250 -2.86464 D49 0.44793 0.00061 0.02974 -0.16792 -0.13809 0.30984 D50 1.50105 -0.00386 0.01775 -0.20432 -0.18658 1.31447 D51 -1.63207 -0.00373 0.01446 -0.17697 -0.16217 -1.79423 D52 -0.53825 0.00152 0.01133 -0.15756 -0.14649 -0.68474 D53 2.61182 0.00165 0.00804 -0.13021 -0.12208 2.48974 D54 -3.12299 0.00022 -0.00674 0.06312 0.05620 -3.06679 D55 -1.01213 0.00060 -0.01128 0.07369 0.06223 -0.94990 D56 1.04632 -0.00018 -0.00142 0.05106 0.04947 1.09579 D57 0.01007 0.00022 -0.00342 0.03562 0.03238 0.04245 D58 2.12093 0.00060 -0.00796 0.04619 0.03841 2.15934 D59 -2.10381 -0.00018 0.00190 0.02356 0.02565 -2.07816 Item Value Threshold Converged? Maximum Force 0.026947 0.000450 NO RMS Force 0.006497 0.000300 NO Maximum Displacement 0.687602 0.001800 NO RMS Displacement 0.140619 0.001200 NO Predicted change in Energy=-7.593256D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071827 -0.002943 0.155479 2 8 0 0.129631 -0.059713 1.571909 3 6 0 1.346445 -0.030686 2.184515 4 6 0 2.578659 0.037111 1.533359 5 6 0 3.747900 0.058301 2.282693 6 6 0 3.731129 0.022316 3.674174 7 6 0 2.492944 -0.045564 4.305051 8 6 0 1.313120 -0.073581 3.576565 9 1 0 0.353474 -0.122536 4.073584 10 1 0 2.426297 -0.072201 5.386023 11 6 0 5.055140 0.064335 4.406195 12 6 0 4.931344 -0.011751 5.934469 13 6 0 6.254726 -0.163385 6.669405 14 6 0 6.176723 -0.609538 8.108794 15 1 0 7.170018 -0.610285 8.552773 16 1 0 5.516591 0.055178 8.674876 17 1 0 5.737721 -1.609321 8.170550 18 8 0 7.321383 0.090575 6.150930 19 1 0 4.470373 0.914761 6.298270 20 1 0 4.273471 -0.830492 6.240112 21 8 0 5.738750 1.244663 3.986364 22 1 0 6.550454 1.298715 4.507914 23 1 0 5.635384 -0.813256 4.081087 24 1 0 4.699740 0.133197 1.771712 25 1 0 2.643773 0.076897 0.456884 26 1 0 -0.987017 -0.036121 -0.092047 27 1 0 0.502545 0.926833 -0.226681 28 1 0 0.575817 -0.859252 -0.301611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418746 0.000000 3 C 2.396332 1.362632 0.000000 4 C 2.860833 2.451245 1.395332 0.000000 5 C 4.247623 3.689311 2.405108 1.388911 0.000000 6 C 5.076647 4.170975 2.812225 2.431356 1.392047 7 C 4.804432 3.613241 2.410675 2.774249 2.382359 8 C 3.640004 2.327979 1.393110 2.405937 2.760372 9 H 3.930035 2.512455 2.136120 3.380780 3.842150 10 H 5.736455 4.452223 3.378973 3.857225 3.375548 11 C 6.550307 5.684118 4.324269 3.793005 2.493626 12 C 7.550610 6.487733 5.187872 4.990720 3.839390 13 C 8.982495 7.969442 6.650043 6.319228 5.057328 14 C 10.044547 8.921911 7.665751 7.523334 6.347333 15 H 11.012162 9.929886 8.648968 8.412602 7.174385 16 H 10.110834 8.915418 7.715069 7.722243 6.632367 17 H 9.946063 8.797387 7.589993 7.532775 6.434843 18 O 9.407988 8.527093 7.172659 6.619536 5.266316 19 H 7.610734 6.490773 5.251265 5.201272 4.168975 20 H 7.440525 6.289486 5.065080 5.077268 4.089908 21 O 6.953145 6.244454 4.915844 4.178707 2.876358 22 H 7.912687 7.189744 5.852111 5.120037 3.787420 23 H 6.857126 6.097304 4.754408 4.069104 2.748896 24 H 4.903909 4.578541 3.382581 2.136593 1.082918 25 H 2.590777 2.753698 2.163178 1.079176 2.133780 26 H 1.087897 2.004048 3.260031 3.919356 5.297899 27 H 1.093640 2.085010 2.728164 2.863494 4.193284 28 H 1.093710 2.085287 2.731521 2.860411 4.193165 6 7 8 9 10 6 C 0.000000 7 C 1.391300 0.000000 8 C 2.421877 1.386888 0.000000 9 H 3.404271 2.153330 1.081824 0.000000 10 H 2.154518 1.083352 2.124453 2.453899 0.000000 11 C 1.513481 2.566546 3.835364 4.717118 2.808829 12 C 2.559416 2.932907 4.319152 4.942880 2.565095 13 C 3.921025 4.444667 5.830368 6.447071 4.038843 14 C 5.103531 5.325106 6.669556 7.101430 4.665609 15 H 6.002239 6.343270 7.704151 8.171065 5.728938 16 H 5.309989 5.314882 6.608973 6.918183 4.514721 17 H 5.187104 5.283559 6.560509 6.927176 4.591498 18 O 4.362214 5.171038 6.538618 7.274100 4.957162 19 H 2.868592 2.967385 4.284010 4.793127 2.446332 20 H 2.757799 2.744240 4.053526 4.534470 2.171757 21 O 2.371105 3.507350 4.635936 5.556801 3.829559 22 H 3.205138 4.279209 5.493657 6.372688 4.433865 23 H 2.118950 3.242598 4.414026 5.326886 3.542635 24 H 2.137724 3.364478 3.843104 4.924839 4.274807 25 H 3.396509 3.853067 3.394951 4.285529 4.936186 26 H 6.037278 5.607555 4.330213 4.376855 6.454553 27 H 5.143790 5.044188 4.015289 4.428959 6.016755 28 H 5.151700 5.055570 4.025064 4.442354 6.032653 11 12 13 14 15 11 C 0.000000 12 C 1.535167 0.000000 13 C 2.571573 1.521336 0.000000 14 C 3.926996 2.576045 1.508966 0.000000 15 H 4.703396 3.496486 2.141157 1.088004 0.000000 16 H 4.293561 2.803003 2.148145 1.094564 1.786496 17 H 4.175812 2.864006 2.147431 1.093664 1.787636 18 O 2.860183 2.402002 1.212877 2.373528 2.506584 19 H 2.155255 1.096937 2.117559 2.917724 3.833618 20 H 2.185171 1.093870 2.134173 2.676408 3.713068 21 O 1.427149 2.454708 3.073685 4.541400 5.132392 22 H 1.941650 2.524657 2.626258 4.092364 4.515420 23 H 1.101156 2.138483 2.739582 4.069026 4.732047 24 H 2.659239 4.171714 5.147168 6.549179 7.255193 25 H 4.627299 5.936731 7.189724 8.456042 9.300673 26 H 7.533387 8.446685 9.908394 10.904208 11.899570 27 H 6.552371 7.645585 9.046113 10.199847 11.130891 28 H 6.563595 7.653598 9.018276 10.107789 11.042897 16 17 18 19 20 16 H 0.000000 17 H 1.753225 0.000000 18 O 3.103035 3.078392 0.000000 19 H 2.735272 3.388597 2.971405 0.000000 20 H 2.873645 2.545032 3.185292 1.757288 0.000000 21 O 4.842146 5.064843 2.919245 2.657541 3.395981 22 H 4.469768 4.746799 2.180237 2.771197 3.566326 23 H 4.676664 4.167481 2.818467 3.042893 2.552742 24 H 6.951763 6.712592 5.104153 4.599259 4.590970 25 H 8.705684 8.480358 7.369015 6.177400 6.076594 26 H 10.916235 10.768823 10.393282 8.457153 8.270429 27 H 10.253690 10.215313 9.373890 7.636675 7.689440 28 H 10.287115 9.949138 9.382969 7.865947 7.514493 21 22 23 24 25 21 O 0.000000 22 H 0.966333 0.000000 23 H 2.062690 2.340931 0.000000 24 H 2.686928 3.502910 2.665411 0.000000 25 H 4.837333 5.758979 4.782985 2.441094 0.000000 26 H 7.969302 8.930559 7.866077 5.986774 3.673790 27 H 6.728195 7.689727 6.923208 4.715918 2.403021 28 H 7.033425 7.967724 6.693980 4.721267 2.393351 26 27 28 26 H 0.000000 27 H 1.778820 0.000000 28 H 1.778739 1.789157 0.000000 Stoichiometry C11H14O3 Framework group C1[X(C11H14O3)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.204407 0.174012 0.135363 2 8 0 4.176430 -0.779352 -0.081893 3 6 0 2.876693 -0.376617 -0.009423 4 6 0 2.445962 0.918499 0.280574 5 6 0 1.085132 1.192864 0.324618 6 6 0 0.128221 0.212235 0.078686 7 6 0 0.577354 -1.072929 -0.208280 8 6 0 1.931214 -1.370628 -0.251844 9 1 0 2.273728 -2.371255 -0.479381 10 1 0 -0.127522 -1.870391 -0.410407 11 6 0 -1.331498 0.608137 0.134442 12 6 0 -2.307122 -0.549570 -0.119743 13 6 0 -3.769930 -0.208485 0.121744 14 6 0 -4.719439 -1.374239 0.249921 15 1 0 -5.741565 -1.013407 0.343795 16 1 0 -4.634440 -2.028251 -0.623641 17 1 0 -4.455096 -1.982164 1.119778 18 8 0 -4.172725 0.934277 0.175779 19 1 0 -2.222231 -0.859483 -1.168560 20 1 0 -2.054026 -1.423740 0.487152 21 8 0 -1.520755 1.676156 -0.793066 22 1 0 -2.466097 1.876334 -0.800634 23 1 0 -1.528564 0.984717 1.150266 24 1 0 0.758144 2.204895 0.528537 25 1 0 3.148910 1.715386 0.468867 26 1 0 6.136563 -0.375509 0.022977 27 1 0 5.168511 0.978402 -0.604716 28 1 0 5.154124 0.596148 1.143071 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2550866 0.2658601 0.2432432 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 490 symmetry adapted cartesian basis functions of A symmetry. There are 462 symmetry adapted basis functions of A symmetry. 462 basis functions, 700 primitive gaussians, 490 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 855.8196425014 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 462 RedAO= T EigKep= 2.21D-06 NBF= 462 NBsUse= 460 1.00D-06 EigRej= 8.42D-07 NBFU= 460 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385083/Gau-70316.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999941 -0.010851 -0.000391 0.000093 Ang= -1.24 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -653.461041260 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000733214 -0.000071600 0.000201202 2 8 -0.000666060 -0.000010489 -0.001159929 3 6 -0.000666554 -0.000131553 0.001814391 4 6 -0.001070775 -0.000173535 -0.000381393 5 6 0.000756223 0.001114657 -0.000849270 6 6 0.001289855 0.000399671 -0.000978049 7 6 -0.003104645 0.000109106 0.002126029 8 6 0.001277457 -0.000092572 0.001171461 9 1 -0.000683688 -0.000087199 0.000110533 10 1 -0.000625650 0.000243686 -0.000818123 11 6 0.001080257 -0.005726527 0.002017032 12 6 0.001224948 0.001413008 -0.002233039 13 6 -0.002318222 0.001770591 0.001286849 14 6 -0.001152802 -0.000362463 0.001402036 15 1 -0.000070190 -0.000298657 0.000228752 16 1 0.000274196 0.000012132 -0.000216330 17 1 0.000606809 -0.000400787 0.000004774 18 8 0.001282455 0.001339304 -0.003862827 19 1 -0.000860867 -0.000260433 0.001421031 20 1 0.000436393 0.000232477 -0.000733521 21 8 -0.001485406 0.002871033 0.003415776 22 1 0.003359503 -0.002573273 -0.001330250 23 1 0.000868095 0.001009921 0.000625197 24 1 0.000283777 -0.000359399 -0.000491662 25 1 -0.000603697 -0.000061610 -0.001665834 26 1 0.000002752 0.000032723 -0.000859414 27 1 0.000666709 0.000126317 -0.000108465 28 1 0.000632342 -0.000064530 -0.000136956 ------------------------------------------------------------------- Cartesian Forces: Max 0.005726527 RMS 0.001395631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004833794 RMS 0.001446660 Search for a local minimum. Step number 4 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.31D-03 DEPred=-7.59D-03 R= 5.67D-01 TightC=F SS= 1.41D+00 RLast= 5.91D-01 DXNew= 8.4853D-01 1.7729D+00 Trust test= 5.67D-01 RLast= 5.91D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00238 0.00240 0.00310 Eigenvalues --- 0.00369 0.00369 0.00434 0.01129 0.01511 Eigenvalues --- 0.01764 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01769 0.03786 0.04379 0.05121 Eigenvalues --- 0.05407 0.07026 0.07170 0.07982 0.09571 Eigenvalues --- 0.09614 0.10323 0.13031 0.15767 0.15956 Eigenvalues --- 0.15994 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16530 0.18600 Eigenvalues --- 0.20645 0.21876 0.22530 0.23108 0.23739 Eigenvalues --- 0.24040 0.24842 0.25000 0.25853 0.27830 Eigenvalues --- 0.28171 0.28516 0.28669 0.31938 0.32339 Eigenvalues --- 0.32960 0.34739 0.34768 0.34805 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.35192 0.38147 Eigenvalues --- 0.38445 0.40148 0.41648 0.41696 0.41785 Eigenvalues --- 0.44851 0.47056 0.72323 RFO step: Lambda=-4.42821348D-03 EMin= 2.34025273D-03 Quartic linear search produced a step of -0.23110. Iteration 1 RMS(Cart)= 0.11446671 RMS(Int)= 0.01295813 Iteration 2 RMS(Cart)= 0.01497094 RMS(Int)= 0.00038818 Iteration 3 RMS(Cart)= 0.00039254 RMS(Int)= 0.00004869 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00004869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68104 0.00088 -0.00446 0.01990 0.01544 2.69648 R2 2.05583 0.00019 -0.00076 0.00212 0.00136 2.05718 R3 2.06668 0.00041 -0.00030 0.00133 0.00103 2.06771 R4 2.06681 0.00040 -0.00030 0.00131 0.00101 2.06782 R5 2.57500 0.00102 -0.01000 0.04042 0.03042 2.60542 R6 2.63680 -0.00006 -0.00432 0.00898 0.00466 2.64145 R7 2.63260 0.00139 -0.00735 0.01879 0.01143 2.64403 R8 2.62466 0.00130 -0.00384 0.01256 0.00872 2.63338 R9 2.03935 0.00162 -0.00100 0.00717 0.00616 2.04551 R10 2.63059 0.00222 -0.00326 0.01373 0.01047 2.64106 R11 2.04642 0.00046 -0.00074 0.00291 0.00216 2.04858 R12 2.62918 0.00461 -0.00254 0.01918 0.01664 2.64582 R13 2.86006 0.00379 -0.00049 0.01797 0.01748 2.87754 R14 2.62084 0.00081 -0.00315 0.01092 0.00777 2.62861 R15 2.04724 -0.00078 -0.00146 -0.00028 -0.00174 2.04550 R16 2.04435 0.00066 -0.00050 0.00319 0.00269 2.04704 R17 2.90104 -0.00282 -0.00382 0.00943 0.00561 2.90665 R18 2.69692 0.00053 -0.00407 0.01375 0.00968 2.70660 R19 2.08088 -0.00053 -0.00090 -0.00063 -0.00153 2.07935 R20 2.87491 -0.00196 -0.00614 0.01849 0.01235 2.88726 R21 2.07291 0.00061 -0.00058 0.00168 0.00110 2.07401 R22 2.06711 -0.00064 0.00017 -0.00279 -0.00262 2.06449 R23 2.85153 0.00168 -0.00218 0.00997 0.00778 2.85932 R24 2.29200 0.00306 -0.00517 0.02094 0.01577 2.30777 R25 2.05603 0.00003 -0.00037 0.00123 0.00086 2.05689 R26 2.06843 -0.00027 0.00015 -0.00155 -0.00140 2.06703 R27 2.06673 0.00012 0.00014 -0.00045 -0.00031 2.06642 R28 1.82610 0.00196 -0.00769 0.02866 0.02097 1.84707 A1 1.83961 0.00165 -0.00702 0.02644 0.01942 1.85903 A2 1.94641 -0.00047 -0.00031 -0.00488 -0.00521 1.94120 A3 1.94673 -0.00042 -0.00031 -0.00467 -0.00500 1.94173 A4 1.90683 -0.00006 0.00252 -0.00282 -0.00030 1.90653 A5 1.90661 -0.00009 0.00253 -0.00301 -0.00047 1.90614 A6 1.91570 -0.00053 0.00231 -0.00975 -0.00749 1.90821 A7 2.07644 -0.00415 -0.00871 -0.00036 -0.00907 2.06737 A8 2.18931 -0.00462 0.00092 -0.02481 -0.02389 2.16542 A9 2.01221 0.00416 -0.00472 0.03036 0.02564 2.03785 A10 2.08166 0.00046 0.00381 -0.00555 -0.00175 2.07991 A11 2.08564 0.00051 -0.00133 0.00421 0.00288 2.08852 A12 2.11832 -0.00097 0.00026 -0.00688 -0.00662 2.11170 A13 2.07922 0.00047 0.00107 0.00267 0.00374 2.08296 A14 2.12793 0.00015 -0.00067 0.00168 0.00098 2.12891 A15 2.07879 -0.00037 0.00052 -0.00255 -0.00207 2.07672 A16 2.07606 0.00023 0.00022 0.00122 0.00140 2.07747 A17 2.05471 -0.00113 -0.00001 -0.00345 -0.00345 2.05126 A18 2.06260 -0.00116 -0.00222 -0.00198 -0.00420 2.05840 A19 2.16588 0.00229 0.00223 0.00542 0.00764 2.17352 A20 2.11751 0.00000 0.00067 -0.00089 -0.00022 2.11729 A21 2.10412 0.00068 0.00063 0.00322 0.00386 2.10797 A22 2.06154 -0.00068 -0.00130 -0.00232 -0.00363 2.05791 A23 2.09890 0.00001 -0.00246 0.00405 0.00157 2.10047 A24 2.07338 -0.00023 0.00209 -0.00407 -0.00198 2.07140 A25 2.11089 0.00022 0.00038 0.00003 0.00042 2.11130 A26 1.99278 0.00238 0.00648 0.00320 0.00971 2.00250 A27 1.87519 0.00110 -0.00061 -0.00580 -0.00648 1.86871 A28 1.87135 -0.00027 0.00335 0.00164 0.00502 1.87637 A29 1.95247 -0.00330 -0.00902 0.00758 -0.00143 1.95103 A30 1.87225 0.00034 0.00117 0.00022 0.00149 1.87374 A31 1.89640 -0.00025 -0.00141 -0.00760 -0.00897 1.88743 A32 1.99952 -0.00483 -0.01299 0.03233 0.01938 2.01890 A33 1.89884 0.00276 0.00133 0.00656 0.00795 1.90679 A34 1.94309 0.00028 0.00222 -0.01524 -0.01295 1.93014 A35 1.86453 -0.00004 0.00076 -0.00754 -0.00685 1.85768 A36 1.88976 0.00296 0.00340 -0.00756 -0.00407 1.88569 A37 1.86167 -0.00093 0.00613 -0.01114 -0.00496 1.85671 A38 2.03232 0.00162 0.00313 -0.00319 -0.00022 2.03210 A39 2.13843 -0.00425 -0.00578 0.01387 0.00793 2.14636 A40 2.11196 0.00264 0.00276 -0.00985 -0.00724 2.10472 A41 1.92012 0.00035 -0.00249 0.00680 0.00432 1.92444 A42 1.92298 -0.00015 0.00031 -0.00292 -0.00261 1.92037 A43 1.92293 0.00002 0.00016 -0.00216 -0.00200 1.92093 A44 1.91769 -0.00007 0.00002 -0.00026 -0.00023 1.91745 A45 1.92069 -0.00050 -0.00003 -0.00429 -0.00432 1.91637 A46 1.85862 0.00035 0.00217 0.00259 0.00476 1.86339 A47 1.86486 -0.00133 -0.00758 -0.00164 -0.00922 1.85564 D1 -3.13774 0.00002 -0.00068 0.00186 0.00118 -3.13656 D2 -1.07051 0.00069 -0.00196 0.01171 0.00971 -1.06080 D3 1.07831 -0.00065 0.00059 -0.00789 -0.00726 1.07105 D4 -0.01307 0.00005 0.00207 0.00631 0.00838 -0.00470 D5 3.12816 0.00005 0.00208 0.00610 0.00818 3.13634 D6 -3.14007 0.00002 -0.00014 0.00076 0.00063 -3.13944 D7 0.00513 -0.00006 -0.00046 -0.00178 -0.00223 0.00290 D8 0.00190 0.00002 -0.00015 0.00097 0.00082 0.00272 D9 -3.13609 -0.00006 -0.00048 -0.00157 -0.00203 -3.13813 D10 -3.13835 -0.00007 -0.00026 -0.00232 -0.00257 -3.14092 D11 -0.00340 -0.00003 0.00038 -0.00136 -0.00098 -0.00438 D12 0.00291 -0.00007 -0.00025 -0.00251 -0.00276 0.00015 D13 3.13786 -0.00003 0.00039 -0.00156 -0.00117 3.13669 D14 -0.00724 0.00016 0.00067 0.00575 0.00643 -0.00081 D15 -3.11808 -0.00026 -0.00242 -0.00738 -0.00978 -3.12786 D16 3.13083 0.00023 0.00099 0.00821 0.00921 3.14004 D17 0.02000 -0.00018 -0.00210 -0.00491 -0.00699 0.01300 D18 0.00746 -0.00028 -0.00076 -0.01059 -0.01134 -0.00388 D19 -3.13031 -0.00026 -0.00127 -0.00932 -0.01060 -3.14092 D20 3.11834 0.00012 0.00233 0.00245 0.00481 3.12316 D21 -0.01943 0.00014 0.00182 0.00371 0.00555 -0.01388 D22 -0.00249 0.00022 0.00034 0.00894 0.00928 0.00679 D23 -3.13778 0.00019 -0.00040 0.00798 0.00757 -3.13020 D24 3.13504 0.00019 0.00088 0.00758 0.00846 -3.13968 D25 -0.00025 0.00017 0.00015 0.00662 0.00676 0.00651 D26 -3.11895 -0.00097 -0.00322 0.02664 0.02343 -3.09552 D27 0.98814 0.00082 0.00452 0.01902 0.02355 1.01169 D28 -1.04763 0.00070 0.00477 0.02995 0.03471 -1.01293 D29 0.02672 -0.00094 -0.00377 0.02801 0.02425 0.05097 D30 -2.14937 0.00085 0.00398 0.02039 0.02437 -2.12501 D31 2.09804 0.00072 0.00422 0.03132 0.03553 2.13357 D32 -0.00262 -0.00005 0.00015 -0.00257 -0.00243 -0.00504 D33 -3.13742 -0.00009 -0.00051 -0.00353 -0.00405 -3.14147 D34 3.13282 -0.00002 0.00088 -0.00162 -0.00075 3.13208 D35 -0.00198 -0.00006 0.00022 -0.00258 -0.00236 -0.00434 D36 3.00167 0.00176 0.03477 0.12094 0.15562 -3.12590 D37 -1.19654 0.00055 0.02852 0.13701 0.16554 -1.03099 D38 0.85014 0.00128 0.03828 0.11852 0.15677 1.00692 D39 -1.14716 0.00244 0.03166 0.12159 0.15321 -0.99395 D40 0.93782 0.00123 0.02540 0.13766 0.16313 1.10096 D41 2.98450 0.00195 0.03516 0.11916 0.15436 3.13887 D42 0.93086 0.00044 0.02560 0.11682 0.14237 1.07322 D43 3.01584 -0.00077 0.01935 0.13289 0.15229 -3.11506 D44 -1.22066 -0.00004 0.02911 0.11440 0.14352 -1.07715 D45 3.06727 0.00276 0.01644 0.24511 0.26150 -2.95442 D46 0.86704 0.00118 0.01471 0.24008 0.25480 1.12184 D47 -1.19665 0.00289 0.01934 0.24010 0.25948 -0.93717 D48 -2.86464 0.00082 0.03755 0.09171 0.12932 -2.73532 D49 0.30984 0.00056 0.03191 0.06321 0.09496 0.40480 D50 1.31447 0.00036 0.04312 0.06869 0.11196 1.42643 D51 -1.79423 0.00011 0.03748 0.04019 0.07760 -1.71664 D52 -0.68474 0.00003 0.03385 0.08903 0.12300 -0.56174 D53 2.48974 -0.00022 0.02821 0.06054 0.08864 2.57838 D54 -3.06679 -0.00009 -0.01299 -0.01193 -0.02480 -3.09159 D55 -0.94990 -0.00005 -0.01438 -0.00971 -0.02398 -0.97388 D56 1.09579 0.00030 -0.01143 -0.00960 -0.02092 1.07487 D57 0.04245 0.00002 -0.00748 0.01658 0.00899 0.05143 D58 2.15934 0.00006 -0.00888 0.01880 0.00981 2.16915 D59 -2.07816 0.00041 -0.00593 0.01891 0.01287 -2.06529 Item Value Threshold Converged? Maximum Force 0.004834 0.000450 NO RMS Force 0.001447 0.000300 NO Maximum Displacement 0.692943 0.001800 NO RMS Displacement 0.120026 0.001200 NO Predicted change in Energy=-2.420624D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093033 0.008309 0.107801 2 8 0 0.094061 -0.006994 1.534634 3 6 0 1.306615 0.003521 2.190760 4 6 0 2.546192 0.022965 1.545080 5 6 0 3.717225 0.029708 2.300430 6 6 0 3.696697 0.018545 3.697822 7 6 0 2.445765 0.004917 4.326538 8 6 0 1.266247 -0.005515 3.589308 9 1 0 0.301341 -0.015923 4.081525 10 1 0 2.368439 0.006459 5.406203 11 6 0 5.031255 0.028136 4.431015 12 6 0 4.924225 -0.049423 5.963459 13 6 0 6.250174 -0.019693 6.721985 14 6 0 6.245723 -0.622069 8.109988 15 1 0 7.222183 -0.502708 8.575840 16 1 0 5.479410 -0.141060 8.724678 17 1 0 5.987621 -1.683377 8.057470 18 8 0 7.272712 0.457265 6.254754 19 1 0 4.338193 0.803550 6.328901 20 1 0 4.381604 -0.948167 6.265683 21 8 0 5.736009 1.200354 4.006020 22 1 0 6.649191 1.108856 4.342316 23 1 0 5.599027 -0.853084 4.096584 24 1 0 4.672412 0.057841 1.788551 25 1 0 2.611763 0.033593 0.464683 26 1 0 -0.950848 0.001759 -0.200987 27 1 0 0.577730 0.909810 -0.278989 28 1 0 0.594362 -0.875316 -0.298704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.426916 0.000000 3 C 2.410710 1.378731 0.000000 4 C 2.843233 2.452337 1.397796 0.000000 5 C 4.235900 3.703392 2.413246 1.393527 0.000000 6 C 5.086723 4.202264 2.825589 2.440898 1.397587 7 C 4.830435 3.650394 2.420580 2.783329 2.392141 8 C 3.673897 2.365525 1.399160 2.412041 2.769430 9 H 3.979254 2.555327 2.141481 3.387391 3.852615 10 H 5.766329 4.490214 3.386230 3.865248 3.386088 11 C 6.563277 5.724171 4.346526 3.808436 2.503212 12 C 7.591606 6.553379 5.227156 5.018202 3.857576 13 C 9.036515 8.050248 6.706065 6.365662 5.095922 14 C 10.113751 9.025327 7.734559 7.563109 6.369386 15 H 11.081227 10.031671 8.718913 8.460071 7.207563 16 H 10.162969 8.984247 7.754044 7.757403 6.663739 17 H 10.040180 8.949396 7.692576 7.560838 6.421283 18 O 9.462261 8.603958 7.232996 6.686526 5.334882 19 H 7.573366 6.454040 5.191793 5.167739 4.148857 20 H 7.564800 6.453809 5.192905 5.157124 4.137737 21 O 6.961340 6.276704 4.934279 4.197309 2.890491 22 H 7.881975 7.217889 5.864646 5.083138 3.732329 23 H 6.853346 6.130587 4.773964 4.073995 2.747120 24 H 4.878328 4.585845 3.390178 2.140398 1.084063 25 H 2.544013 2.735922 2.164176 1.082437 2.142902 26 H 1.088615 2.025906 3.288860 3.908771 5.296110 27 H 1.094185 2.088946 2.729889 2.826404 4.157452 28 H 1.094244 2.089357 2.734427 2.831270 4.162552 6 7 8 9 10 6 C 0.000000 7 C 1.400107 0.000000 8 C 2.432991 1.390999 0.000000 9 H 3.417142 2.158476 1.083248 0.000000 10 H 2.164020 1.082432 2.125107 2.455233 0.000000 11 C 1.522730 2.587704 3.858094 4.743012 2.835851 12 C 2.577703 2.970729 4.361115 4.991378 2.616429 13 C 3.958190 4.495809 5.886713 6.508506 4.098760 14 C 5.135672 5.398823 6.753655 7.206358 4.768525 15 H 6.041176 6.413144 7.783692 8.266430 5.819336 16 H 5.335993 5.344900 6.643880 6.956071 4.551063 17 H 5.210701 5.414327 6.713499 7.135988 4.794084 18 O 4.417947 5.217475 6.587593 7.317570 4.997515 19 H 2.819632 2.868546 4.194855 4.692377 2.316604 20 H 2.827992 2.901056 4.213908 4.721034 2.388064 21 O 2.377067 3.515325 4.648284 5.569618 3.837503 22 H 3.212689 4.346000 5.548417 6.452002 4.546644 23 H 2.130166 3.275989 4.443949 5.363444 3.590350 24 H 2.144499 3.376704 3.853401 4.936540 4.289328 25 H 3.410351 3.865527 3.402239 4.292091 4.947582 26 H 6.066356 5.659989 4.391117 4.461861 6.516002 27 H 5.131991 5.051659 4.034302 4.466256 6.028606 28 H 5.137674 5.059186 4.040374 4.473345 6.039109 11 12 13 14 15 11 C 0.000000 12 C 1.538133 0.000000 13 C 2.595495 1.527870 0.000000 14 C 3.928427 2.584931 1.513085 0.000000 15 H 4.718213 3.508648 2.148227 1.088457 0.000000 16 H 4.320303 2.817971 2.149322 1.093823 1.786113 17 H 4.122510 2.861031 2.149487 1.093503 1.785169 18 O 2.921353 2.420119 1.221220 2.379404 2.512278 19 H 2.164156 1.097517 2.118470 2.973774 3.882324 20 H 2.177434 1.092483 2.135844 2.642488 3.688380 21 O 1.432269 2.460183 3.021481 4.519246 5.098273 22 H 1.947702 2.635378 2.663768 4.165842 4.565981 23 H 1.100345 2.141600 2.830418 4.071731 4.777147 24 H 2.666883 4.183870 5.180165 6.549667 7.272058 25 H 4.646048 5.965812 7.238419 8.490362 9.345290 26 H 7.565825 8.515839 9.989131 11.011453 12.003567 27 H 6.541816 7.666831 9.058379 10.239517 11.160284 28 H 6.547708 7.657969 9.055958 10.134501 11.082615 16 17 18 19 20 16 H 0.000000 17 H 1.755615 0.000000 18 O 3.110378 3.079544 0.000000 19 H 2.816809 3.448676 2.955810 0.000000 20 H 2.811274 2.516014 3.214633 1.753395 0.000000 21 O 4.912329 4.979303 2.823197 2.739913 3.399505 22 H 4.704867 4.694317 2.114419 3.062751 3.615610 23 H 4.684074 4.065589 3.029180 3.052438 2.489207 24 H 6.985747 6.637843 5.183441 4.613303 4.597970 25 H 8.745366 8.484976 7.445056 6.161367 6.143923 26 H 11.001642 10.917150 10.464751 8.441343 8.435356 27 H 10.305184 10.270739 9.365755 7.603721 7.794502 28 H 10.287091 9.978269 9.451134 7.794870 7.578897 21 22 23 24 25 21 O 0.000000 22 H 0.977429 0.000000 23 H 2.059994 2.238848 0.000000 24 H 2.711778 3.396175 2.648662 0.000000 25 H 4.864495 5.700268 4.785462 2.449385 0.000000 26 H 7.990595 8.923445 7.880402 5.965104 3.624408 27 H 6.712194 7.632739 6.889619 4.665511 2.336256 28 H 7.019657 7.882700 6.660759 4.675244 2.340680 26 27 28 26 H 0.000000 27 H 1.779661 0.000000 28 H 1.779462 1.785312 0.000000 Stoichiometry C11H14O3 Framework group C1[X(C11H14O3)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.222597 0.229752 0.129501 2 8 0 4.225342 -0.757108 -0.130655 3 6 0 2.899274 -0.391131 -0.038434 4 6 0 2.463067 0.892674 0.301273 5 6 0 1.097417 1.161324 0.370161 6 6 0 0.136151 0.181379 0.107625 7 6 0 0.592331 -1.096800 -0.236553 8 6 0 1.951399 -1.384640 -0.306984 9 1 0 2.298205 -2.375536 -0.573966 10 1 0 -0.106386 -1.892522 -0.460786 11 6 0 -1.331058 0.576028 0.208905 12 6 0 -2.324710 -0.573079 -0.032060 13 6 0 -3.803460 -0.196246 0.043320 14 6 0 -4.769416 -1.318414 0.354918 15 1 0 -5.793671 -0.950687 0.334456 16 1 0 -4.650495 -2.127602 -0.371389 17 1 0 -4.547553 -1.742108 1.338284 18 8 0 -4.209166 0.942056 -0.132889 19 1 0 -2.160896 -0.988896 -1.034459 20 1 0 -2.147047 -1.388735 0.672682 21 8 0 -1.539132 1.659107 -0.704899 22 1 0 -2.427523 2.016690 -0.509286 23 1 0 -1.503449 0.950571 1.229080 24 1 0 0.771292 2.164018 0.622032 25 1 0 3.170702 1.684279 0.511709 26 1 0 6.185359 -0.261130 -0.001670 27 1 0 5.145451 1.065486 -0.572522 28 1 0 5.148097 0.608642 1.153348 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2898628 0.2616767 0.2401149 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 490 symmetry adapted cartesian basis functions of A symmetry. There are 462 symmetry adapted basis functions of A symmetry. 462 basis functions, 700 primitive gaussians, 490 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 852.0339555873 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 462 RedAO= T EigKep= 2.22D-06 NBF= 462 NBsUse= 460 1.00D-06 EigRej= 8.95D-07 NBFU= 460 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385083/Gau-70316.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999993 0.003613 0.000242 -0.000055 Ang= 0.41 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -653.460377800 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0043 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 0.002323232 0.000075722 0.003122097 2 8 0.005805843 0.000001109 0.003128721 3 6 -0.003537743 -0.000046204 -0.003282525 4 6 0.000620552 -0.000016006 0.002026179 5 6 -0.001984275 -0.000436832 0.001190179 6 6 -0.001797958 -0.000439414 -0.000349190 7 6 0.000889865 -0.000094088 -0.003474877 8 6 -0.000052534 0.000127302 -0.003612725 9 1 0.000290289 0.000034098 0.000048172 10 1 0.000190386 -0.000206323 0.000112956 11 6 0.001880851 0.000967238 -0.000475723 12 6 0.001114977 0.002825711 -0.000207994 13 6 0.007798549 0.000981821 -0.005778836 14 6 -0.001256541 0.001966003 -0.000210029 15 1 -0.000229526 0.000284650 -0.000369084 16 1 -0.000239138 -0.000172509 0.000460845 17 1 0.000168264 -0.000146030 -0.000367621 18 8 -0.008870063 -0.004779371 0.000953358 19 1 0.000568094 0.000216331 0.000608946 20 1 -0.001033838 -0.000590785 -0.000481685 21 8 0.006694981 -0.003279776 0.002738815 22 1 -0.008580391 0.002860008 0.000634646 23 1 -0.000470355 -0.000202288 0.000371453 24 1 -0.000372484 0.000066466 0.000210079 25 1 0.000213384 0.000038565 0.001096730 26 1 0.000112513 -0.000008371 0.001770502 27 1 -0.000149657 0.000011637 0.000051144 28 1 -0.000097279 -0.000038666 0.000085468 ------------------------------------------------------------------- Cartesian Forces: Max 0.008870063 RMS 0.002420576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010913160 RMS 0.002284683 Search for a local minimum. Step number 5 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 4 DE= 6.63D-04 DEPred=-2.42D-03 R=-2.74D-01 Trust test=-2.74D-01 RLast= 7.05D-01 DXMaxT set to 4.24D-01 ITU= -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00237 0.00238 0.00316 Eigenvalues --- 0.00369 0.00369 0.01124 0.01278 0.01511 Eigenvalues --- 0.01763 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01773 0.03715 0.04277 0.05143 Eigenvalues --- 0.05476 0.07011 0.07172 0.08070 0.09659 Eigenvalues --- 0.09770 0.10213 0.13130 0.15703 0.15934 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16047 0.16485 0.18374 Eigenvalues --- 0.20216 0.21823 0.22385 0.23114 0.23709 Eigenvalues --- 0.24341 0.24798 0.25133 0.25771 0.27811 Eigenvalues --- 0.28312 0.28554 0.28666 0.32041 0.32330 Eigenvalues --- 0.32933 0.34722 0.34764 0.34803 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34816 0.35123 0.38001 Eigenvalues --- 0.38284 0.40185 0.41607 0.41689 0.41782 Eigenvalues --- 0.45774 0.47415 0.73739 RFO step: Lambda=-8.48805286D-04 EMin= 2.33815259D-03 Quartic linear search produced a step of -0.55871. Iteration 1 RMS(Cart)= 0.08561014 RMS(Int)= 0.00497160 Iteration 2 RMS(Cart)= 0.00840700 RMS(Int)= 0.00003920 Iteration 3 RMS(Cart)= 0.00006556 RMS(Int)= 0.00002838 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69648 -0.00503 -0.00863 -0.00304 -0.01166 2.68482 R2 2.05718 -0.00061 -0.00076 -0.00029 -0.00105 2.05614 R3 2.06771 -0.00008 -0.00058 0.00065 0.00008 2.06779 R4 2.06782 -0.00005 -0.00056 0.00068 0.00011 2.06793 R5 2.60542 -0.01091 -0.01700 -0.00790 -0.02490 2.58053 R6 2.64145 -0.00222 -0.00260 -0.00207 -0.00467 2.63678 R7 2.64403 -0.00576 -0.00639 -0.00297 -0.00936 2.63467 R8 2.63338 -0.00356 -0.00487 -0.00111 -0.00599 2.62740 R9 2.04551 -0.00108 -0.00344 0.00182 -0.00163 2.04388 R10 2.64106 -0.00356 -0.00585 0.00038 -0.00547 2.63559 R11 2.04858 -0.00043 -0.00121 0.00037 -0.00083 2.04775 R12 2.64582 -0.00385 -0.00930 0.00393 -0.00537 2.64045 R13 2.87754 -0.00317 -0.00977 0.00457 -0.00520 2.87235 R14 2.62861 -0.00348 -0.00434 -0.00173 -0.00607 2.62254 R15 2.04550 0.00010 0.00097 -0.00142 -0.00045 2.04505 R16 2.04704 -0.00024 -0.00150 0.00098 -0.00052 2.04652 R17 2.90665 -0.00527 -0.00313 -0.01038 -0.01352 2.89313 R18 2.70660 -0.00227 -0.00541 -0.00117 -0.00658 2.70002 R19 2.07935 -0.00019 0.00086 -0.00114 -0.00029 2.07906 R20 2.88726 -0.00495 -0.00690 -0.00725 -0.01415 2.87311 R21 2.07401 0.00007 -0.00061 0.00109 0.00048 2.07448 R22 2.06449 0.00087 0.00146 -0.00024 0.00122 2.06572 R23 2.85932 -0.00121 -0.00435 0.00188 -0.00247 2.85684 R24 2.30777 -0.00966 -0.00881 -0.00168 -0.01049 2.29728 R25 2.05689 -0.00033 -0.00048 -0.00021 -0.00069 2.05620 R26 2.06703 0.00035 0.00078 -0.00015 0.00063 2.06766 R27 2.06642 0.00012 0.00017 0.00026 0.00043 2.06685 R28 1.84707 -0.00807 -0.01172 -0.00332 -0.01503 1.83204 A1 1.85903 -0.00270 -0.01085 0.00169 -0.00915 1.84988 A2 1.94120 0.00047 0.00291 -0.00147 0.00146 1.94266 A3 1.94173 0.00039 0.00280 -0.00154 0.00127 1.94300 A4 1.90653 0.00070 0.00017 0.00217 0.00235 1.90888 A5 1.90614 0.00074 0.00026 0.00217 0.00244 1.90857 A6 1.90821 0.00037 0.00418 -0.00274 0.00147 1.90968 A7 2.06737 -0.00241 0.00507 -0.01373 -0.00866 2.05871 A8 2.16542 0.00247 0.01335 -0.00848 0.00486 2.17029 A9 2.03785 -0.00391 -0.01433 0.00580 -0.00853 2.02933 A10 2.07991 0.00144 0.00098 0.00268 0.00366 2.08357 A11 2.08852 -0.00063 -0.00161 0.00019 -0.00141 2.08710 A12 2.11170 0.00060 0.00370 -0.00249 0.00121 2.11291 A13 2.08296 0.00003 -0.00209 0.00230 0.00021 2.08317 A14 2.12891 -0.00092 -0.00055 -0.00086 -0.00139 2.12751 A15 2.07672 0.00047 0.00116 -0.00064 0.00054 2.07726 A16 2.07747 0.00045 -0.00078 0.00166 0.00089 2.07836 A17 2.05126 0.00082 0.00193 -0.00104 0.00088 2.05214 A18 2.05840 0.00078 0.00235 -0.00213 0.00021 2.05861 A19 2.17352 -0.00160 -0.00427 0.00319 -0.00109 2.17244 A20 2.11729 0.00021 0.00012 0.00074 0.00087 2.11816 A21 2.10797 -0.00031 -0.00215 0.00187 -0.00029 2.10768 A22 2.05791 0.00010 0.00203 -0.00260 -0.00058 2.05734 A23 2.10047 -0.00092 -0.00088 -0.00173 -0.00260 2.09787 A24 2.07140 0.00064 0.00111 0.00055 0.00166 2.07306 A25 2.11130 0.00028 -0.00023 0.00118 0.00095 2.11225 A26 2.00250 0.00060 -0.00543 0.00743 0.00201 2.00450 A27 1.86871 0.00217 0.00362 0.00223 0.00580 1.87451 A28 1.87637 -0.00049 -0.00281 0.00742 0.00461 1.88098 A29 1.95103 -0.00395 0.00080 -0.02057 -0.01978 1.93125 A30 1.87374 0.00010 -0.00083 0.00125 0.00045 1.87419 A31 1.88743 0.00176 0.00501 0.00317 0.00813 1.89555 A32 2.01890 -0.00829 -0.01083 -0.02056 -0.03138 1.98752 A33 1.90679 0.00180 -0.00444 0.01289 0.00845 1.91524 A34 1.93014 0.00255 0.00724 -0.00125 0.00592 1.93606 A35 1.85768 0.00294 0.00382 0.00334 0.00726 1.86494 A36 1.88569 0.00248 0.00227 0.00611 0.00830 1.89399 A37 1.85671 -0.00099 0.00277 0.00117 0.00385 1.86056 A38 2.03210 0.00034 0.00012 0.00261 0.00283 2.03493 A39 2.14636 -0.00300 -0.00443 -0.00910 -0.01344 2.13292 A40 2.10472 0.00266 0.00405 0.00647 0.01061 2.11533 A41 1.92444 -0.00058 -0.00241 -0.00036 -0.00278 1.92166 A42 1.92037 0.00081 0.00146 0.00191 0.00336 1.92374 A43 1.92093 -0.00053 0.00111 -0.00214 -0.00103 1.91991 A44 1.91745 -0.00002 0.00013 -0.00009 0.00005 1.91750 A45 1.91637 0.00032 0.00241 -0.00304 -0.00064 1.91573 A46 1.86339 0.00002 -0.00266 0.00382 0.00116 1.86454 A47 1.85564 0.00038 0.00515 -0.00564 -0.00049 1.85515 D1 -3.13656 -0.00002 -0.00066 0.00086 0.00020 -3.13636 D2 -1.06080 -0.00056 -0.00542 0.00370 -0.00171 -1.06251 D3 1.07105 0.00052 0.00406 -0.00193 0.00211 1.07316 D4 -0.00470 -0.00007 -0.00468 0.00182 -0.00286 -0.00756 D5 3.13634 -0.00006 -0.00457 0.00194 -0.00262 3.13372 D6 -3.13944 -0.00001 -0.00035 0.00030 -0.00005 -3.13949 D7 0.00290 0.00002 0.00124 -0.00177 -0.00053 0.00237 D8 0.00272 -0.00001 -0.00046 0.00017 -0.00029 0.00243 D9 -3.13813 0.00001 0.00113 -0.00190 -0.00078 -3.13890 D10 -3.14092 0.00001 0.00144 -0.00214 -0.00070 3.14156 D11 -0.00438 0.00002 0.00055 -0.00004 0.00051 -0.00387 D12 0.00015 0.00002 0.00154 -0.00202 -0.00048 -0.00033 D13 3.13669 0.00003 0.00066 0.00007 0.00073 3.13742 D14 -0.00081 -0.00006 -0.00359 0.00422 0.00063 -0.00019 D15 -3.12786 0.00005 0.00546 -0.00827 -0.00282 -3.13068 D16 3.14004 -0.00008 -0.00515 0.00626 0.00110 3.14115 D17 0.01300 0.00003 0.00391 -0.00624 -0.00235 0.01066 D18 -0.00388 0.00012 0.00633 -0.00650 -0.00017 -0.00405 D19 -3.14092 0.00004 0.00592 -0.00914 -0.00322 3.13905 D20 3.12316 0.00001 -0.00269 0.00598 0.00328 3.12644 D21 -0.01388 -0.00007 -0.00310 0.00334 0.00023 -0.01365 D22 0.00679 -0.00011 -0.00518 0.00457 -0.00061 0.00618 D23 -3.13020 -0.00015 -0.00423 0.00205 -0.00218 -3.13238 D24 -3.13968 -0.00002 -0.00473 0.00739 0.00266 -3.13702 D25 0.00651 -0.00006 -0.00378 0.00486 0.00109 0.00760 D26 -3.09552 -0.00109 -0.01309 0.01720 0.00411 -3.09142 D27 1.01169 0.00196 -0.01316 0.03709 0.02395 1.03564 D28 -1.01293 -0.00093 -0.01939 0.02862 0.00921 -1.00371 D29 0.05097 -0.00118 -0.01355 0.01437 0.00082 0.05180 D30 -2.12501 0.00186 -0.01361 0.03426 0.02067 -2.10434 D31 2.13357 -0.00103 -0.01985 0.02579 0.00593 2.13950 D32 -0.00504 0.00005 0.00136 -0.00042 0.00095 -0.00410 D33 -3.14147 0.00004 0.00226 -0.00256 -0.00029 3.14143 D34 3.13208 0.00009 0.00042 0.00205 0.00247 3.13455 D35 -0.00434 0.00007 0.00132 -0.00009 0.00123 -0.00311 D36 -3.12590 -0.00126 -0.08695 -0.01725 -0.10416 3.05313 D37 -1.03099 -0.00171 -0.09249 -0.01714 -0.10970 -1.14069 D38 1.00692 -0.00036 -0.08759 -0.00875 -0.09636 0.91056 D39 -0.99395 -0.00104 -0.08560 -0.02496 -0.11051 -1.10445 D40 1.10096 -0.00149 -0.09114 -0.02486 -0.11605 0.98491 D41 3.13887 -0.00014 -0.08624 -0.01647 -0.10271 3.03616 D42 1.07322 -0.00109 -0.07954 -0.03209 -0.11156 0.96166 D43 -3.11506 -0.00154 -0.08508 -0.03198 -0.11710 3.05102 D44 -1.07715 -0.00019 -0.08018 -0.02359 -0.10377 -1.18091 D45 -2.95442 -0.00303 -0.14610 0.06974 -0.07637 -3.03080 D46 1.12184 -0.00269 -0.14236 0.07260 -0.06978 1.05206 D47 -0.93717 -0.00161 -0.14498 0.08109 -0.06385 -1.00101 D48 -2.73532 -0.00125 -0.07225 -0.06443 -0.13671 -2.87203 D49 0.40480 -0.00110 -0.05306 -0.08184 -0.13484 0.26996 D50 1.42643 -0.00043 -0.06255 -0.07025 -0.13284 1.29358 D51 -1.71664 -0.00028 -0.04335 -0.08766 -0.13097 -1.84761 D52 -0.56174 -0.00189 -0.06872 -0.07609 -0.14486 -0.70660 D53 2.57838 -0.00173 -0.04952 -0.09349 -0.14299 2.43540 D54 -3.09159 0.00010 0.01386 0.02794 0.04176 -3.04984 D55 -0.97388 0.00023 0.01340 0.02884 0.04220 -0.93168 D56 1.07487 0.00042 0.01169 0.03337 0.04502 1.11988 D57 0.05143 -0.00004 -0.00502 0.04491 0.03993 0.09136 D58 2.16915 0.00008 -0.00548 0.04581 0.04037 2.20952 D59 -2.06529 0.00028 -0.00719 0.05034 0.04319 -2.02210 Item Value Threshold Converged? Maximum Force 0.010913 0.000450 NO RMS Force 0.002285 0.000300 NO Maximum Displacement 0.605329 0.001800 NO RMS Displacement 0.086104 0.001200 NO Predicted change in Energy=-1.480576D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.114911 -0.006134 0.124399 2 8 0 0.110647 -0.040333 1.544726 3 6 0 1.314150 -0.012403 2.189352 4 6 0 2.551040 0.038893 1.545614 5 6 0 3.717792 0.061162 2.301454 6 6 0 3.693317 0.033897 3.695666 7 6 0 2.444117 -0.012173 4.319947 8 6 0 1.268697 -0.037581 3.582591 9 1 0 0.303366 -0.073434 4.072163 10 1 0 2.364854 -0.026357 5.399140 11 6 0 5.022738 0.058225 4.432136 12 6 0 4.916014 -0.043603 5.955994 13 6 0 6.259142 -0.139863 6.661899 14 6 0 6.235473 -0.599897 8.101788 15 1 0 7.234336 -0.541883 8.529404 16 1 0 5.545092 0.017185 8.684679 17 1 0 5.867405 -1.628189 8.160010 18 8 0 7.304410 0.136939 6.106336 19 1 0 4.411142 0.846869 6.352556 20 1 0 4.307806 -0.903617 6.248213 21 8 0 5.699134 1.258431 4.053418 22 1 0 6.582699 1.209187 4.449357 23 1 0 5.614288 -0.802334 4.085826 24 1 0 4.673046 0.111358 1.792331 25 1 0 2.617903 0.061924 0.466352 26 1 0 -0.929650 -0.031030 -0.179162 27 1 0 0.579848 0.910992 -0.249825 28 1 0 0.634644 -0.873971 -0.293016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420745 0.000000 3 C 2.387937 1.365556 0.000000 4 C 2.820745 2.441679 1.395323 0.000000 5 C 4.210089 3.687063 2.407379 1.390360 0.000000 6 C 5.055743 4.179423 2.816303 2.434655 1.394693 7 C 4.798735 3.625979 2.411693 2.776862 2.387873 8 C 3.645724 2.343924 1.394208 2.408220 2.765705 9 H 3.952832 2.534990 2.137846 3.383505 3.848614 10 H 5.734591 4.465215 3.377412 3.858573 3.381384 11 C 6.530505 5.698727 4.334593 3.800220 2.498539 12 C 7.553773 6.523100 5.211716 5.005133 3.847384 13 C 8.972645 7.999960 6.668799 6.321262 5.050975 14 C 10.072366 8.990087 7.715016 7.547617 6.357640 15 H 11.028025 9.989205 8.690524 8.428753 7.177541 16 H 10.137346 8.973038 7.751839 7.741515 6.639767 17 H 10.014653 8.911988 7.680602 7.584700 6.465092 18 O 9.353766 8.519973 7.158791 6.588196 5.229407 19 H 7.614141 6.511268 5.259465 5.217231 4.184435 20 H 7.475756 6.362718 5.121581 5.107738 4.105584 21 O 6.944052 6.261910 4.931313 4.205574 2.903196 22 H 7.874931 7.203168 5.861528 5.104467 3.760205 23 H 6.824221 6.109657 4.765689 4.067411 2.743412 24 H 4.855140 4.571630 3.384541 2.137529 1.083621 25 H 2.527158 2.731241 2.161949 1.081576 2.139476 26 H 1.088062 2.013479 3.262644 3.885221 5.268840 27 H 1.094225 2.084606 2.709509 2.805308 4.132545 28 H 1.094303 2.084904 2.714070 2.808283 4.136611 6 7 8 9 10 6 C 0.000000 7 C 1.397265 0.000000 8 C 2.428307 1.387787 0.000000 9 H 3.412483 2.155914 1.082973 0.000000 10 H 2.161081 1.082193 2.121682 2.452104 0.000000 11 C 1.519980 2.582020 3.850159 4.734911 2.829594 12 C 2.571007 2.964441 4.351551 4.982592 2.611283 13 C 3.925837 4.478332 5.864908 6.494799 4.095477 14 C 5.126223 5.387218 6.738561 7.190614 4.755518 15 H 6.019581 6.398930 7.766216 8.253773 5.811727 16 H 5.321616 5.354231 6.657466 6.982779 4.572808 17 H 5.236369 5.392262 6.680637 7.077166 4.738790 18 O 4.343034 5.180335 6.544431 7.293609 4.992596 19 H 2.869715 2.956119 4.281345 4.787585 2.420500 20 H 2.787835 2.825989 4.134216 4.632487 2.294684 21 O 2.377135 3.504370 4.640053 5.557745 3.818255 22 H 3.209032 4.316981 5.526692 6.420078 4.496540 23 H 2.131112 3.275539 4.440975 5.360725 3.589674 24 H 2.142090 3.372273 3.849260 4.932127 4.284365 25 H 3.403788 3.858223 3.397234 4.286872 4.940063 26 H 6.032440 5.623579 4.357013 4.426725 6.478521 27 H 5.101949 5.021011 4.007707 4.441297 5.997972 28 H 5.107767 5.029545 4.015209 4.450325 6.009386 11 12 13 14 15 11 C 0.000000 12 C 1.530980 0.000000 13 C 2.557299 1.520383 0.000000 14 C 3.920484 2.579703 1.511777 0.000000 15 H 4.694560 3.499334 2.144806 1.088093 0.000000 16 H 4.284700 2.800921 2.150853 1.094156 1.786116 17 H 4.177858 2.876412 2.147768 1.093731 1.784660 18 O 2.831107 2.399924 1.215671 2.380627 2.517333 19 H 2.164261 1.097770 2.117649 2.912238 3.825927 20 H 2.175869 1.093130 2.135924 2.691447 3.728171 21 O 1.428788 2.434823 3.012144 4.486685 5.062847 22 H 1.938682 2.572407 2.611507 4.090673 4.487500 23 H 1.100193 2.135599 2.736943 4.068759 4.736852 24 H 2.663396 4.173623 5.127525 6.538831 7.237062 25 H 4.637962 5.952194 7.189169 8.474946 9.310684 26 H 7.530137 8.474201 9.924248 10.965251 11.947835 27 H 6.510549 7.630581 9.007253 10.198937 11.111611 28 H 6.515476 7.620352 8.974672 10.095402 11.022763 16 17 18 19 20 16 H 0.000000 17 H 1.756820 0.000000 18 O 3.123683 3.065655 0.000000 19 H 2.722685 3.393155 2.989252 0.000000 20 H 2.883595 2.571443 3.175299 1.756636 0.000000 21 O 4.797186 5.022448 2.837099 2.667273 3.380440 22 H 4.520558 4.725600 2.101467 2.910172 3.588170 23 H 4.671813 4.164742 2.796641 3.050491 2.528452 24 H 6.947934 6.708193 5.053253 4.626578 4.584589 25 H 8.724181 8.521040 7.333376 6.203164 6.100652 26 H 10.976898 10.876243 10.360282 8.482813 8.336876 27 H 10.260502 10.253342 9.285455 7.633765 7.708111 28 H 10.271595 9.970170 9.298356 7.834977 7.502044 21 22 23 24 25 21 O 0.000000 22 H 0.969474 0.000000 23 H 2.062766 2.261900 0.000000 24 H 2.735169 3.451346 2.642138 0.000000 25 H 4.877772 5.735865 4.777642 2.446278 0.000000 26 H 7.969832 8.910483 7.849087 5.941150 3.607002 27 H 6.696694 7.629250 6.861410 4.643714 2.321097 28 H 7.006261 7.887269 6.631459 4.650616 2.320744 26 27 28 26 H 0.000000 27 H 1.780726 0.000000 28 H 1.780598 1.786326 0.000000 Stoichiometry C11H14O3 Framework group C1[X(C11H14O3)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.188159 0.234781 0.162750 2 8 0 4.202467 -0.759158 -0.080177 3 6 0 2.889884 -0.387610 -0.018368 4 6 0 2.450158 0.903383 0.276424 5 6 0 1.086519 1.171812 0.315626 6 6 0 0.133567 0.184151 0.067479 7 6 0 0.595713 -1.100301 -0.230772 8 6 0 1.952688 -1.388168 -0.272064 9 1 0 2.304835 -2.385753 -0.503684 10 1 0 -0.098557 -1.903578 -0.440236 11 6 0 -1.333377 0.575987 0.137323 12 6 0 -2.318069 -0.576255 -0.078598 13 6 0 -3.774505 -0.185732 0.115950 14 6 0 -4.763129 -1.318104 0.276658 15 1 0 -5.777512 -0.926323 0.315156 16 1 0 -4.668367 -2.023679 -0.554221 17 1 0 -4.547214 -1.876154 1.192196 18 8 0 -4.136283 0.974565 0.142063 19 1 0 -2.224745 -0.956341 -1.104232 20 1 0 -2.091292 -1.413512 0.586612 21 8 0 -1.546318 1.608298 -0.827262 22 1 0 -2.456686 1.916216 -0.699607 23 1 0 -1.523686 0.987516 1.139745 24 1 0 0.755324 2.179900 0.535405 25 1 0 3.153448 1.700687 0.475164 26 1 0 6.149271 -0.264834 0.060153 27 1 0 5.121765 1.047322 -0.567111 28 1 0 5.098849 0.645232 1.173222 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2898964 0.2647067 0.2428919 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 490 symmetry adapted cartesian basis functions of A symmetry. There are 462 symmetry adapted basis functions of A symmetry. 462 basis functions, 700 primitive gaussians, 490 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 855.5900364565 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 462 RedAO= T EigKep= 2.19D-06 NBF= 462 NBsUse= 460 1.00D-06 EigRej= 8.23D-07 NBFU= 460 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/385083/Gau-70316.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999978 0.006588 0.000108 0.000008 Ang= 0.76 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002302 -0.000044 0.000060 Ang= 0.26 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) = -653.462438047 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0041 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 -0.000434750 0.000006848 0.000238823 2 8 0.000437297 -0.000017328 -0.000058280 3 6 -0.000583185 0.000033541 -0.000333434 4 6 0.000888040 0.000133494 0.000019816 5 6 -0.000196416 -0.000476850 0.000461507 6 6 0.000319542 -0.000307509 -0.000115776 7 6 0.000696966 0.000015251 -0.000492200 8 6 0.000128883 0.000038952 -0.000246600 9 1 0.000078688 0.000031143 0.000004523 10 1 0.000298697 0.000022268 0.000382058 11 6 -0.000821632 0.000229235 0.000414618 12 6 -0.000269553 0.000790811 -0.000633336 13 6 0.000562442 -0.001372733 -0.000712056 14 6 -0.000332465 0.001551187 0.000223198 15 1 0.000070461 -0.000163098 0.000026842 16 1 0.000041620 -0.000297027 -0.000008864 17 1 0.000224642 -0.000101698 -0.000273899 18 8 -0.000940731 0.000238214 -0.000123476 19 1 -0.000340578 -0.000500858 -0.000038396 20 1 -0.000236302 -0.000574796 0.000664769 21 8 0.001155929 0.000988803 0.000113784 22 1 -0.000437646 -0.000786269 -0.000141339 23 1 -0.000287736 0.000393323 0.000022004 24 1 0.000010198 0.000106690 0.000044200 25 1 0.000240719 0.000032059 0.000607842 26 1 0.000048881 -0.000002978 0.000174639 27 1 -0.000164160 -0.000021984 -0.000111934 28 1 -0.000157849 0.000011310 -0.000109033 ------------------------------------------------------------------- Cartesian Forces: Max 0.001551187 RMS 0.000450795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002668504 RMS 0.000546842 Search for a local minimum. Step number 6 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 4 6 DE= -1.40D-03 DEPred=-1.48D-03 R= 9.43D-01 TightC=F SS= 1.41D+00 RLast= 3.98D-01 DXNew= 7.1352D-01 1.1932D+00 Trust test= 9.43D-01 RLast= 3.98D-01 DXMaxT set to 7.14D-01 ITU= 1 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00200 0.00237 0.00238 0.00252 0.00343 Eigenvalues --- 0.00369 0.00369 0.01114 0.01147 0.01512 Eigenvalues --- 0.01764 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01766 0.01786 0.03909 0.04403 0.05173 Eigenvalues --- 0.05455 0.07005 0.07157 0.08039 0.09483 Eigenvalues --- 0.09711 0.10264 0.13078 0.15372 0.15854 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16023 0.16113 0.16340 0.18638 Eigenvalues --- 0.20177 0.21924 0.22790 0.23153 0.23638 Eigenvalues --- 0.24677 0.25093 0.25529 0.26617 0.27930 Eigenvalues --- 0.28475 0.28655 0.28887 0.32057 0.32315 Eigenvalues --- 0.33507 0.34732 0.34770 0.34803 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34814 0.34965 0.35421 0.38166 Eigenvalues --- 0.38390 0.40714 0.41300 0.41692 0.41789 Eigenvalues --- 0.42415 0.47709 0.73333 RFO step: Lambda=-4.50316567D-04 EMin= 1.99663611D-03 Quartic linear search produced a step of 0.03100. Iteration 1 RMS(Cart)= 0.06364045 RMS(Int)= 0.00244951 Iteration 2 RMS(Cart)= 0.00373689 RMS(Int)= 0.00042232 Iteration 3 RMS(Cart)= 0.00000966 RMS(Int)= 0.00042227 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68482 -0.00020 0.00012 -0.00057 -0.00045 2.68437 R2 2.05614 -0.00010 0.00001 -0.00034 -0.00033 2.05580 R3 2.06779 -0.00005 0.00003 0.00004 0.00007 2.06786 R4 2.06793 -0.00004 0.00003 0.00007 0.00010 2.06804 R5 2.58053 0.00018 0.00017 0.00094 0.00111 2.58164 R6 2.63678 0.00075 -0.00000 0.00122 0.00122 2.63800 R7 2.63467 -0.00018 0.00006 -0.00116 -0.00110 2.63357 R8 2.62740 -0.00021 0.00008 -0.00075 -0.00066 2.62674 R9 2.04388 -0.00059 0.00014 -0.00116 -0.00102 2.04287 R10 2.63559 -0.00076 0.00015 -0.00177 -0.00162 2.63397 R11 2.04775 -0.00001 0.00004 0.00004 0.00008 2.04783 R12 2.64045 -0.00132 0.00035 -0.00183 -0.00148 2.63897 R13 2.87235 -0.00163 0.00038 -0.00376 -0.00338 2.86897 R14 2.62254 -0.00031 0.00005 -0.00121 -0.00116 2.62138 R15 2.04505 0.00036 -0.00007 0.00028 0.00021 2.04526 R16 2.04652 -0.00007 0.00007 0.00006 0.00013 2.04665 R17 2.89313 -0.00076 -0.00025 -0.00245 -0.00269 2.89044 R18 2.70002 0.00052 0.00010 0.00117 0.00127 2.70128 R19 2.07906 -0.00047 -0.00006 -0.00171 -0.00177 2.07729 R20 2.87311 -0.00072 -0.00006 -0.00100 -0.00106 2.87205 R21 2.07448 -0.00026 0.00005 -0.00059 -0.00054 2.07394 R22 2.06572 0.00076 -0.00004 0.00205 0.00201 2.06773 R23 2.85684 -0.00033 0.00016 -0.00115 -0.00098 2.85586 R24 2.29728 -0.00070 0.00016 -0.00069 -0.00052 2.29676 R25 2.05620 0.00007 0.00001 0.00023 0.00024 2.05644 R26 2.06766 -0.00020 -0.00002 -0.00069 -0.00071 2.06694 R27 2.06685 0.00001 0.00000 0.00002 0.00002 2.06688 R28 1.83204 -0.00042 0.00018 -0.00095 -0.00076 1.83128 A1 1.84988 -0.00039 0.00032 -0.00223 -0.00192 1.84797 A2 1.94266 0.00026 -0.00012 0.00129 0.00117 1.94383 A3 1.94300 0.00025 -0.00012 0.00119 0.00108 1.94408 A4 1.90888 -0.00008 0.00006 -0.00026 -0.00020 1.90868 A5 1.90857 -0.00007 0.00006 -0.00024 -0.00018 1.90839 A6 1.90968 0.00001 -0.00019 0.00015 -0.00004 1.90965 A7 2.05871 0.00267 -0.00055 0.00666 0.00611 2.06482 A8 2.17029 0.00194 -0.00059 0.00446 0.00387 2.17416 A9 2.02933 -0.00138 0.00053 -0.00325 -0.00272 2.02661 A10 2.08357 -0.00056 0.00006 -0.00122 -0.00116 2.08241 A11 2.08710 -0.00003 0.00005 0.00036 0.00041 2.08751 A12 2.11291 0.00030 -0.00017 0.00075 0.00058 2.11350 A13 2.08317 -0.00027 0.00012 -0.00111 -0.00099 2.08218 A14 2.12751 -0.00009 -0.00001 -0.00045 -0.00046 2.12705 A15 2.07726 0.00009 -0.00005 0.00019 0.00014 2.07740 A16 2.07836 -0.00000 0.00007 0.00021 0.00028 2.07863 A17 2.05214 0.00043 -0.00008 0.00064 0.00056 2.05269 A18 2.05861 0.00076 -0.00012 0.00202 0.00190 2.06051 A19 2.17244 -0.00119 0.00020 -0.00266 -0.00246 2.16998 A20 2.11816 0.00002 0.00002 0.00007 0.00009 2.11825 A21 2.10768 -0.00035 0.00011 -0.00114 -0.00103 2.10665 A22 2.05734 0.00032 -0.00013 0.00107 0.00094 2.05827 A23 2.09787 0.00023 -0.00003 0.00060 0.00057 2.09844 A24 2.07306 -0.00007 -0.00001 -0.00013 -0.00014 2.07292 A25 2.11225 -0.00016 0.00004 -0.00048 -0.00044 2.11182 A26 2.00450 -0.00052 0.00036 0.00152 0.00188 2.00639 A27 1.87451 0.00086 -0.00002 0.00309 0.00308 1.87759 A28 1.88098 -0.00002 0.00030 -0.00064 -0.00034 1.88064 A29 1.93125 -0.00024 -0.00066 -0.00217 -0.00284 1.92842 A30 1.87419 0.00026 0.00006 -0.00078 -0.00073 1.87346 A31 1.89555 -0.00035 -0.00003 -0.00117 -0.00120 1.89435 A32 1.98752 -0.00218 -0.00037 -0.00598 -0.00635 1.98117 A33 1.91524 0.00041 0.00051 0.00248 0.00299 1.91823 A34 1.93606 0.00110 -0.00022 0.00468 0.00445 1.94051 A35 1.86494 0.00068 0.00001 0.00258 0.00260 1.86754 A36 1.89399 0.00056 0.00013 -0.00118 -0.00105 1.89294 A37 1.86056 -0.00049 -0.00003 -0.00251 -0.00255 1.85800 A38 2.03493 0.00061 0.00008 0.00133 -0.00140 2.03353 A39 2.13292 -0.00103 -0.00017 -0.00065 -0.00364 2.12928 A40 2.11533 0.00041 0.00010 -0.00073 -0.00345 2.11188 A41 1.92166 0.00009 0.00005 0.00089 0.00093 1.92259 A42 1.92374 0.00038 0.00002 0.00331 0.00333 1.92706 A43 1.91991 -0.00050 -0.00009 -0.00519 -0.00529 1.91462 A44 1.91750 0.00001 -0.00001 0.00171 0.00169 1.91919 A45 1.91573 -0.00005 -0.00015 -0.00280 -0.00296 1.91277 A46 1.86454 0.00008 0.00018 0.00208 0.00227 1.86681 A47 1.85515 -0.00136 -0.00030 -0.01300 -0.01330 1.84184 D1 -3.13636 -0.00000 0.00004 -0.00062 -0.00057 -3.13693 D2 -1.06251 -0.00019 0.00025 -0.00158 -0.00133 -1.06385 D3 1.07316 0.00018 -0.00016 0.00037 0.00021 1.07337 D4 -0.00756 -0.00003 0.00017 -0.00703 -0.00686 -0.01442 D5 3.13372 -0.00003 0.00017 -0.00727 -0.00710 3.12662 D6 -3.13949 0.00001 0.00002 0.00050 0.00052 -3.13897 D7 0.00237 0.00002 -0.00009 0.00085 0.00077 0.00314 D8 0.00243 0.00001 0.00002 0.00074 0.00076 0.00318 D9 -3.13890 0.00002 -0.00009 0.00110 0.00101 -3.13789 D10 3.14156 0.00002 -0.00010 0.00075 0.00064 -3.14098 D11 -0.00387 -0.00001 -0.00001 -0.00075 -0.00076 -0.00464 D12 -0.00033 0.00002 -0.00010 0.00053 0.00043 0.00010 D13 3.13742 -0.00001 -0.00001 -0.00097 -0.00098 3.13644 D14 -0.00019 -0.00007 0.00022 -0.00253 -0.00231 -0.00249 D15 -3.13068 0.00007 -0.00039 0.00232 0.00193 -3.12875 D16 3.14115 -0.00008 0.00032 -0.00288 -0.00256 3.13859 D17 0.01066 0.00006 -0.00029 0.00197 0.00168 0.01233 D18 -0.00405 0.00009 -0.00036 0.00292 0.00256 -0.00148 D19 3.13905 0.00013 -0.00043 0.00564 0.00521 -3.13892 D20 3.12644 -0.00005 0.00025 -0.00193 -0.00167 3.12476 D21 -0.01365 -0.00001 0.00018 0.00079 0.00098 -0.01268 D22 0.00618 -0.00006 0.00027 -0.00161 -0.00134 0.00485 D23 -3.13238 0.00000 0.00017 0.00096 0.00113 -3.13126 D24 -3.13702 -0.00010 0.00034 -0.00451 -0.00416 -3.14119 D25 0.00760 -0.00004 0.00024 -0.00195 -0.00170 0.00590 D26 -3.09142 0.00004 0.00085 0.02438 0.02524 -3.06618 D27 1.03564 0.00005 0.00147 0.02380 0.02527 1.06091 D28 -1.00371 0.00002 0.00136 0.02389 0.02526 -0.97846 D29 0.05180 0.00008 0.00078 0.02730 0.02808 0.07987 D30 -2.10434 0.00010 0.00140 0.02672 0.02811 -2.07622 D31 2.13950 0.00007 0.00129 0.02681 0.02810 2.16759 D32 -0.00410 0.00001 -0.00005 -0.00007 -0.00012 -0.00422 D33 3.14143 0.00004 -0.00013 0.00146 0.00132 -3.14044 D34 3.13455 -0.00005 0.00005 -0.00257 -0.00252 3.13203 D35 -0.00311 -0.00002 -0.00004 -0.00104 -0.00108 -0.00419 D36 3.05313 0.00009 0.00160 0.03012 0.03171 3.08484 D37 -1.14069 -0.00020 0.00173 0.03121 0.03294 -1.10775 D38 0.91056 0.00012 0.00187 0.03248 0.03436 0.94492 D39 -1.10445 0.00066 0.00132 0.03362 0.03495 -1.06951 D40 0.98491 0.00037 0.00146 0.03472 0.03617 1.02108 D41 3.03616 0.00068 0.00160 0.03599 0.03760 3.07376 D42 0.96166 0.00026 0.00095 0.03053 0.03149 0.99315 D43 3.05102 -0.00003 0.00109 0.03163 0.03272 3.08374 D44 -1.18091 0.00028 0.00123 0.03290 0.03414 -1.14677 D45 -3.03080 0.00003 0.00574 0.04535 0.05109 -2.97971 D46 1.05206 0.00025 0.00574 0.04273 0.04846 1.10052 D47 -1.00101 0.00028 0.00606 0.04563 0.05170 -0.94932 D48 -2.87203 -0.00054 -0.00023 -0.13714 -0.13731 -3.00934 D49 0.26996 -0.00016 -0.00124 0.00205 0.00074 0.27071 D50 1.29358 -0.00017 -0.00065 -0.13834 -0.13893 1.15465 D51 -1.84761 0.00021 -0.00165 0.00084 -0.00088 -1.84849 D52 -0.70660 -0.00021 -0.00068 -0.13616 -0.13677 -0.84337 D53 2.43540 0.00017 -0.00168 0.00302 0.00128 2.43668 D54 -3.04984 0.00006 0.00053 0.10651 0.10698 -2.94286 D55 -0.93168 0.00038 0.00056 0.11138 0.11190 -0.81978 D56 1.11988 0.00040 0.00075 0.11278 0.11347 1.23335 D57 0.09136 -0.00032 0.00152 -0.03117 -0.02960 0.06176 D58 2.20952 -0.00001 0.00156 -0.02630 -0.02468 2.18484 D59 -2.02210 0.00002 0.00174 -0.02489 -0.02311 -2.04521 Item Value Threshold Converged? Maximum Force 0.002669 0.000450 NO RMS Force 0.000547 0.000300 NO Maximum Displacement 0.378929 0.001800 NO RMS Displacement 0.063753 0.001200 NO Predicted change in Energy=-2.520107D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.101844 0.039011 0.122409 2 8 0 0.110707 -0.019577 1.541681 3 6 0 1.316897 -0.007243 2.183006 4 6 0 2.555172 0.042783 1.540436 5 6 0 3.721512 0.047636 2.296582 6 6 0 3.695688 0.006716 3.689578 7 6 0 2.446747 -0.038124 4.312711 8 6 0 1.271840 -0.047693 3.575316 9 1 0 0.306332 -0.081476 4.064837 10 1 0 2.368151 -0.061458 5.391906 11 6 0 5.021545 0.019288 4.429074 12 6 0 4.915135 -0.131878 5.947417 13 6 0 6.263191 -0.193635 6.646554 14 6 0 6.243554 -0.519287 8.122178 15 1 0 7.224450 -0.341362 8.558534 16 1 0 5.490914 0.085335 8.636294 17 1 0 5.963180 -1.566812 8.264863 18 8 0 7.291526 0.143958 6.093619 19 1 0 4.372831 0.723095 6.370970 20 1 0 4.343960 -1.025461 6.216728 21 8 0 5.691695 1.236415 4.093145 22 1 0 6.586413 1.148332 4.454832 23 1 0 5.620826 -0.823822 4.057061 24 1 0 4.677323 0.098803 1.788512 25 1 0 2.623586 0.078401 0.462152 26 1 0 -0.945958 0.022186 -0.169687 27 1 0 0.565113 0.961142 -0.241556 28 1 0 0.614187 -0.823018 -0.315804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420508 0.000000 3 C 2.392604 1.366143 0.000000 4 C 2.833660 2.445260 1.395967 0.000000 5 C 4.222451 3.689486 2.407921 1.390011 0.000000 6 C 5.063738 4.179263 2.815776 2.433288 1.393836 7 C 4.802410 3.624367 2.411049 2.775574 2.386871 8 C 3.646776 2.341942 1.393626 2.407460 2.764984 9 H 3.949565 2.531485 2.137297 3.383093 3.847967 10 H 5.737058 4.463412 3.377146 3.857417 3.380018 11 C 6.538441 5.696919 4.332429 3.798392 2.497682 12 C 7.558286 6.519636 5.208996 5.002142 3.845200 13 C 8.976680 7.996442 6.665120 6.314883 5.043868 14 C 10.100920 9.009132 7.733556 7.565673 6.373356 15 H 11.047371 9.997255 8.698170 8.438212 7.185676 16 H 10.076232 8.904559 7.686086 7.679297 6.582109 17 H 10.160387 9.046908 7.810837 7.708646 6.576617 18 O 9.346544 8.503590 7.142265 6.570751 5.212655 19 H 7.599593 6.483772 5.235567 5.205840 4.181040 20 H 7.501291 6.386572 5.144977 5.119435 4.111754 21 O 6.960384 6.263778 4.932968 4.216499 2.919325 22 H 7.877190 7.196196 5.853576 5.095768 3.751964 23 H 6.832651 6.110267 4.764734 4.059882 2.732420 24 H 4.869751 4.574814 3.385163 2.137336 1.083664 25 H 2.544829 2.736703 2.162431 1.081039 2.138112 26 H 1.087885 2.011732 3.264437 3.896518 5.279054 27 H 1.094264 2.085240 2.716883 2.824750 4.152047 28 H 1.094359 2.085488 2.720908 2.821818 4.151875 6 7 8 9 10 6 C 0.000000 7 C 1.396480 0.000000 8 C 2.427149 1.387173 0.000000 9 H 3.411206 2.155156 1.083041 0.000000 10 H 2.159844 1.082306 2.121812 2.452062 0.000000 11 C 1.518193 2.578066 3.846255 4.730334 2.823840 12 C 2.569844 2.962093 4.348281 4.978726 2.607812 13 C 3.921215 4.476187 5.862370 6.493228 4.094258 14 C 5.139673 5.399935 6.753835 7.204464 4.762640 15 H 6.023293 6.398860 7.768672 8.253557 5.804267 16 H 5.262986 5.289194 6.590279 6.914184 4.505469 17 H 5.343289 5.506513 6.805015 7.200442 4.841921 18 O 4.327621 5.164947 6.528032 7.277343 4.977371 19 H 2.856849 2.919878 4.245696 4.743627 2.364917 20 H 2.805732 2.863483 4.167854 4.671636 2.348075 21 O 2.378881 3.493186 4.631652 5.544346 3.796999 22 H 3.200812 4.308679 5.518035 6.411236 4.487253 23 H 2.128613 3.279856 4.443887 5.366096 3.597626 24 H 2.141527 3.371319 3.848563 4.931502 4.282804 25 H 3.401591 3.856378 3.396308 4.286556 4.938348 26 H 6.036476 5.621919 4.352995 4.417032 6.474692 27 H 5.115197 5.027964 4.010701 4.438360 6.002712 28 H 5.121248 5.039591 4.021747 4.453613 6.019494 11 12 13 14 15 11 C 0.000000 12 C 1.529556 0.000000 13 C 2.550341 1.519822 0.000000 14 C 3.927134 2.577666 1.511258 0.000000 15 H 4.694177 3.492098 2.145113 1.088220 0.000000 16 H 4.233836 2.758398 2.152510 1.093778 1.786970 17 H 4.256250 2.920271 2.143488 1.093744 1.782911 18 O 2.817635 2.396809 1.215394 2.377645 2.513134 19 H 2.164979 1.097483 2.118915 2.847779 3.748364 20 H 2.178607 1.094193 2.135446 2.737774 3.774820 21 O 1.429457 2.431789 2.981870 4.429463 4.977792 22 H 1.929823 2.580682 2.590173 4.043258 4.412103 23 H 1.099257 2.133128 2.741395 4.123798 4.802878 24 H 2.664091 4.172081 5.118699 6.553658 7.246710 25 H 4.635750 5.948408 7.181056 8.493374 9.321779 26 H 7.533904 8.473200 9.923687 10.988053 11.961170 27 H 6.523930 7.643349 9.013749 10.217064 11.112375 28 H 6.530555 7.629139 8.987869 10.147982 11.076165 16 17 18 19 20 16 H 0.000000 17 H 1.758006 0.000000 18 O 3.116222 3.066845 0.000000 19 H 2.605483 3.370417 2.988495 0.000000 20 H 2.898909 2.666419 3.173459 1.755583 0.000000 21 O 4.691002 5.033390 2.784747 2.681676 3.382614 22 H 4.451371 4.719826 2.047333 2.958438 3.585840 23 H 4.670420 4.286588 2.806315 3.050347 2.516983 24 H 6.895958 6.809612 5.036868 4.634800 4.580851 25 H 8.662461 8.645340 7.314874 6.195936 6.106827 26 H 10.907916 11.018291 10.348912 8.459373 8.358654 27 H 10.190524 10.386955 9.276145 7.634192 7.741816 28 H 10.234629 10.138677 9.306051 7.825012 7.525035 21 22 23 24 25 21 O 0.000000 22 H 0.969070 0.000000 23 H 2.061772 2.231586 0.000000 24 H 2.763050 3.443167 2.624452 0.000000 25 H 4.892689 5.726277 4.766637 2.444889 0.000000 26 H 7.981512 8.910163 7.855176 5.954973 3.625469 27 H 6.719171 7.638532 6.872004 4.666377 2.347711 28 H 7.032864 7.893838 6.647434 4.667651 2.335691 26 27 28 26 H 0.000000 27 H 1.780488 0.000000 28 H 1.780386 1.786379 0.000000 Stoichiometry C11H14O3 Framework group C1[X(C11H14O3)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.198536 0.235389 0.120027 2 8 0 4.203171 -0.756221 -0.089257 3 6 0 2.891146 -0.382339 -0.017507 4 6 0 2.450618 0.911783 0.265173 5 6 0 1.087149 1.177344 0.315765 6 6 0 0.135147 0.184971 0.088460 7 6 0 0.596917 -1.101583 -0.197382 8 6 0 1.953427 -1.387110 -0.248398 9 1 0 2.304979 -2.386874 -0.471694 10 1 0 -0.098504 -1.907864 -0.391512 11 6 0 -1.331112 0.571777 0.161772 12 6 0 -2.313675 -0.589758 0.003825 13 6 0 -3.768491 -0.178838 0.160409 14 6 0 -4.785291 -1.296374 0.194012 15 1 0 -5.791271 -0.890812 0.106003 16 1 0 -4.597302 -2.007646 -0.615372 17 1 0 -4.693835 -1.849938 1.132883 18 8 0 -4.117957 0.984240 0.112423 19 1 0 -2.211066 -1.032810 -0.994997 20 1 0 -2.100217 -1.388454 0.720608 21 8 0 -1.565996 1.565425 -0.838648 22 1 0 -2.460767 1.897089 -0.669881 23 1 0 -1.510382 1.020638 1.149068 24 1 0 0.755645 2.187804 0.524096 25 1 0 3.152832 1.713666 0.445522 26 1 0 6.153650 -0.274452 0.013667 27 1 0 5.128710 1.033964 -0.624832 28 1 0 5.127566 0.666565 1.123357 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3241541 0.2644215 0.2428007 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 490 symmetry adapted cartesian basis functions of A symmetry. There are 462 symmetry adapted basis functions of A symmetry. 462 basis functions, 700 primitive gaussians, 490 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 856.1274607985 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 462 RedAO= T EigKep= 2.18D-06 NBF= 462 NBsUse= 460 1.00D-06 EigRej= 8.40D-07 NBFU= 460 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385083/Gau-70316.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999990 0.004396 0.000053 0.000196 Ang= 0.50 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -653.461721002 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000147935 -0.000059866 0.000322661 2 8 0.000714851 0.000017543 0.000278485 3 6 -0.000557155 0.000075862 -0.000903501 4 6 -0.000011515 0.000025496 -0.000178946 5 6 -0.000201459 -0.000097130 0.000095332 6 6 0.000326708 -0.000486465 0.000295062 7 6 0.000570469 0.000134839 -0.000014623 8 6 -0.000381281 0.000028896 0.000163797 9 1 0.000085261 0.000000443 -0.000052631 10 1 0.000219834 -0.000125600 0.000318388 11 6 -0.001304039 0.000200034 -0.000245103 12 6 0.000146976 -0.004553840 -0.002001663 13 6 -0.002396058 0.016912771 0.004696215 14 6 0.000364475 -0.004631872 -0.000839299 15 1 0.000101177 -0.000357401 -0.000254439 16 1 0.000117372 -0.000194682 -0.000836071 17 1 -0.000018219 -0.000429964 0.001087577 18 8 0.001671227 -0.006262406 -0.001715925 19 1 0.001071701 -0.000399411 0.000483161 20 1 -0.000814505 -0.000443004 -0.000037338 21 8 0.000359982 -0.000208776 -0.000994427 22 1 0.000005829 0.000884276 0.000618119 23 1 -0.000090284 -0.000045373 -0.000270377 24 1 0.000020876 0.000012849 -0.000005367 25 1 0.000014607 0.000002565 0.000036433 26 1 -0.000027568 -0.000003891 -0.000016043 27 1 -0.000036199 -0.000003275 0.000004973 28 1 -0.000100998 0.000007383 -0.000034452 ------------------------------------------------------------------- Cartesian Forces: Max 0.016912771 RMS 0.002230379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002565737 RMS 0.000751225 Search for a local minimum. Step number 7 out of a maximum of 144 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= 7.17D-04 DEPred=-2.52D-04 R=-2.85D+00 Trust test=-2.85D+00 RLast= 3.45D-01 DXMaxT set to 3.57D-01 ITU= -1 1 -1 1 0 1 0 Eigenvalues --- 0.00153 0.00237 0.00238 0.00335 0.00369 Eigenvalues --- 0.00369 0.01052 0.01127 0.01511 0.01762 Eigenvalues --- 0.01764 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01780 0.02832 0.03924 0.04368 0.05168 Eigenvalues --- 0.05449 0.06974 0.07161 0.08040 0.09400 Eigenvalues --- 0.09670 0.10271 0.13087 0.14991 0.15810 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16044 0.16209 0.16327 0.18648 Eigenvalues --- 0.20224 0.21892 0.22669 0.23098 0.23571 Eigenvalues --- 0.24621 0.24853 0.25200 0.25946 0.27756 Eigenvalues --- 0.28407 0.28502 0.28696 0.31794 0.32312 Eigenvalues --- 0.32760 0.34595 0.34766 0.34794 0.34807 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34817 0.34872 0.35191 0.38158 Eigenvalues --- 0.38362 0.38863 0.41307 0.41686 0.41787 Eigenvalues --- 0.41847 0.47384 0.73301 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-1.83449369D-03. DidBck=T Rises=T En-DIIS coefs: 0.34846 0.65154 Iteration 1 RMS(Cart)= 0.02783433 RMS(Int)= 0.00078280 Iteration 2 RMS(Cart)= 0.00135309 RMS(Int)= 0.00019859 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00019859 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68437 -0.00028 0.00029 -0.00084 -0.00055 2.68382 R2 2.05580 0.00003 0.00022 -0.00039 -0.00017 2.05563 R3 2.06786 -0.00002 -0.00005 -0.00010 -0.00015 2.06771 R4 2.06804 -0.00004 -0.00007 -0.00007 -0.00014 2.06790 R5 2.58164 -0.00088 -0.00072 0.00117 0.00045 2.58208 R6 2.63800 0.00001 -0.00079 0.00205 0.00126 2.63925 R7 2.63357 0.00035 0.00072 -0.00086 -0.00014 2.63343 R8 2.62674 0.00009 0.00043 -0.00085 -0.00042 2.62632 R9 2.04287 -0.00004 0.00066 -0.00206 -0.00140 2.04147 R10 2.63397 0.00005 0.00105 -0.00260 -0.00154 2.63242 R11 2.04783 0.00002 -0.00005 -0.00004 -0.00009 2.04773 R12 2.63897 -0.00055 0.00097 -0.00390 -0.00294 2.63603 R13 2.86897 -0.00083 0.00220 -0.00696 -0.00476 2.86421 R14 2.62138 0.00025 0.00076 -0.00129 -0.00054 2.62084 R15 2.04526 0.00030 -0.00014 0.00096 0.00082 2.04608 R16 2.04665 -0.00010 -0.00008 -0.00023 -0.00032 2.04634 R17 2.89044 0.00059 0.00175 -0.00157 0.00019 2.89063 R18 2.70128 0.00084 -0.00082 0.00203 0.00121 2.70249 R19 2.07729 0.00008 0.00115 -0.00193 -0.00078 2.07651 R20 2.87205 0.00064 0.00069 -0.00058 0.00011 2.87216 R21 2.07394 -0.00065 0.00035 -0.00132 -0.00096 2.07298 R22 2.06773 0.00078 -0.00131 0.00325 0.00194 2.06966 R23 2.85586 0.00038 0.00064 -0.00170 -0.00106 2.85480 R24 2.29676 0.00046 0.00034 -0.00094 -0.00060 2.29616 R25 2.05644 -0.00007 -0.00016 0.00028 0.00013 2.05656 R26 2.06694 -0.00058 0.00047 -0.00115 -0.00068 2.06626 R27 2.06688 0.00056 -0.00002 0.00029 0.00028 2.06715 R28 1.83128 0.00016 0.00050 -0.00114 -0.00064 1.83064 A1 1.84797 -0.00003 0.00125 -0.00368 -0.00244 1.84553 A2 1.94383 0.00001 -0.00076 0.00219 0.00143 1.94526 A3 1.94408 0.00009 -0.00070 0.00219 0.00149 1.94556 A4 1.90868 -0.00003 0.00013 -0.00092 -0.00079 1.90789 A5 1.90839 -0.00007 0.00012 -0.00094 -0.00083 1.90757 A6 1.90965 0.00003 0.00002 0.00092 0.00094 1.91059 A7 2.06482 0.00017 -0.00398 0.01226 0.00828 2.07310 A8 2.17416 0.00030 -0.00252 0.00863 0.00610 2.18027 A9 2.02661 -0.00031 0.00177 -0.00642 -0.00465 2.02196 A10 2.08241 0.00002 0.00075 -0.00221 -0.00145 2.08096 A11 2.08751 -0.00016 -0.00027 0.00027 0.00000 2.08752 A12 2.11350 0.00010 -0.00038 0.00178 0.00140 2.11489 A13 2.08218 0.00006 0.00065 -0.00205 -0.00140 2.08077 A14 2.12705 0.00006 0.00030 -0.00037 -0.00007 2.12698 A15 2.07740 -0.00002 -0.00009 0.00038 0.00029 2.07769 A16 2.07863 -0.00003 -0.00018 -0.00012 -0.00031 2.07833 A17 2.05269 0.00021 -0.00036 0.00127 0.00091 2.05360 A18 2.06051 0.00062 -0.00124 0.00378 0.00255 2.06306 A19 2.16998 -0.00083 0.00160 -0.00507 -0.00347 2.16651 A20 2.11825 -0.00009 -0.00006 -0.00015 -0.00021 2.11804 A21 2.10665 -0.00020 0.00067 -0.00226 -0.00158 2.10507 A22 2.05827 0.00029 -0.00061 0.00240 0.00179 2.06006 A23 2.09844 -0.00003 -0.00037 0.00119 0.00082 2.09926 A24 2.07292 0.00001 0.00009 -0.00034 -0.00025 2.07267 A25 2.11182 0.00002 0.00028 -0.00086 -0.00058 2.11124 A26 2.00639 -0.00063 -0.00123 -0.00042 -0.00165 2.00473 A27 1.87759 0.00004 -0.00200 0.00483 0.00282 1.88041 A28 1.88064 0.00002 0.00022 -0.00239 -0.00217 1.87847 A29 1.92842 0.00049 0.00185 0.00124 0.00309 1.93150 A30 1.87346 0.00010 0.00048 -0.00096 -0.00049 1.87298 A31 1.89435 -0.00001 0.00078 -0.00265 -0.00186 1.89249 A32 1.98117 0.00150 0.00414 -0.00510 -0.00097 1.98020 A33 1.91823 0.00019 -0.00195 0.00120 -0.00075 1.91748 A34 1.94051 -0.00061 -0.00290 0.00732 0.00443 1.94494 A35 1.86754 -0.00110 -0.00170 0.00087 -0.00083 1.86672 A36 1.89294 -0.00024 0.00068 -0.00095 -0.00027 1.89267 A37 1.85800 0.00017 0.00166 -0.00354 -0.00187 1.85613 A38 2.03353 0.00002 0.00091 0.00392 0.00350 2.03703 A39 2.12928 0.00069 0.00237 0.00192 0.00297 2.13225 A40 2.11188 -0.00017 0.00225 0.00108 0.00200 2.11388 A41 1.92259 -0.00032 -0.00061 0.00072 0.00012 1.92271 A42 1.92706 -0.00109 -0.00217 0.00282 0.00065 1.92772 A43 1.91462 0.00169 0.00345 -0.00420 -0.00075 1.91387 A44 1.91919 0.00058 -0.00110 0.00267 0.00157 1.92076 A45 1.91277 -0.00059 0.00193 -0.00351 -0.00158 1.91119 A46 1.86681 -0.00026 -0.00148 0.00143 -0.00005 1.86676 A47 1.84184 0.00108 0.00867 -0.01408 -0.00542 1.83643 D1 -3.13693 0.00003 0.00037 0.00036 0.00073 -3.13620 D2 -1.06385 -0.00002 0.00087 -0.00178 -0.00091 -1.06476 D3 1.07337 0.00008 -0.00014 0.00253 0.00240 1.07577 D4 -0.01442 0.00003 0.00447 -0.00537 -0.00089 -0.01532 D5 3.12662 0.00006 0.00462 -0.00543 -0.00081 3.12581 D6 -3.13897 0.00001 -0.00034 0.00071 0.00038 -3.13859 D7 0.00314 0.00002 -0.00050 0.00160 0.00110 0.00423 D8 0.00318 -0.00001 -0.00049 0.00078 0.00029 0.00347 D9 -3.13789 -0.00000 -0.00066 0.00167 0.00101 -3.13688 D10 -3.14098 -0.00002 -0.00042 0.00114 0.00072 -3.14026 D11 -0.00464 0.00000 0.00050 -0.00093 -0.00044 -0.00508 D12 0.00010 0.00000 -0.00028 0.00108 0.00080 0.00090 D13 3.13644 0.00002 0.00064 -0.00099 -0.00035 3.13608 D14 -0.00249 -0.00000 0.00150 -0.00395 -0.00245 -0.00494 D15 -3.12875 0.00002 -0.00126 0.00468 0.00343 -3.12532 D16 3.13859 -0.00001 0.00167 -0.00482 -0.00315 3.13544 D17 0.01233 0.00002 -0.00109 0.00382 0.00272 0.01506 D18 -0.00148 0.00002 -0.00167 0.00504 0.00337 0.00189 D19 -3.13892 0.00005 -0.00340 0.00921 0.00582 -3.13310 D20 3.12476 -0.00000 0.00109 -0.00359 -0.00250 3.12226 D21 -0.01268 0.00002 -0.00064 0.00058 -0.00005 -0.01273 D22 0.00485 -0.00003 0.00087 -0.00311 -0.00224 0.00260 D23 -3.13126 -0.00006 -0.00073 0.00031 -0.00042 -3.13168 D24 -3.14119 -0.00005 0.00271 -0.00754 -0.00483 3.13717 D25 0.00590 -0.00009 0.00111 -0.00412 -0.00301 0.00289 D26 -3.06618 0.00015 -0.01644 0.01980 0.00335 -3.06282 D27 1.06091 -0.00008 -0.01647 0.01477 -0.00170 1.05921 D28 -0.97846 -0.00011 -0.01646 0.01659 0.00014 -0.97832 D29 0.07987 0.00018 -0.01829 0.02425 0.00596 0.08583 D30 -2.07622 -0.00006 -0.01832 0.01922 0.00091 -2.07532 D31 2.16759 -0.00008 -0.01831 0.02105 0.00275 2.17034 D32 -0.00422 0.00002 0.00008 0.00013 0.00020 -0.00401 D33 -3.14044 -0.00001 -0.00086 0.00224 0.00138 -3.13906 D34 3.13203 0.00005 0.00164 -0.00322 -0.00158 3.13045 D35 -0.00419 0.00003 0.00070 -0.00110 -0.00040 -0.00459 D36 3.08484 -0.00015 -0.02066 0.02474 0.00408 3.08892 D37 -1.10775 -0.00043 -0.02146 0.02330 0.00185 -1.10591 D38 0.94492 -0.00047 -0.02239 0.02416 0.00177 0.94669 D39 -1.06951 -0.00017 -0.02277 0.03179 0.00903 -1.06048 D40 1.02108 -0.00045 -0.02357 0.03036 0.00679 1.02787 D41 3.07376 -0.00049 -0.02450 0.03121 0.00671 3.08047 D42 0.99315 0.00015 -0.02052 0.02873 0.00821 1.00136 D43 3.08374 -0.00013 -0.02132 0.02729 0.00598 3.08972 D44 -1.14677 -0.00017 -0.02224 0.02815 0.00590 -1.14087 D45 -2.97971 -0.00068 -0.03328 0.02640 -0.00688 -2.98659 D46 1.10052 -0.00025 -0.03158 0.02274 -0.00884 1.09168 D47 -0.94932 -0.00064 -0.03368 0.02478 -0.00890 -0.95822 D48 -3.00934 0.00210 0.08946 -0.02406 0.06542 -2.94391 D49 0.27071 -0.00216 -0.00048 -0.08018 -0.08068 0.19003 D50 1.15465 0.00169 0.09052 -0.02298 0.06755 1.22221 D51 -1.84849 -0.00257 0.00057 -0.07910 -0.07855 -1.92704 D52 -0.84337 0.00217 0.08911 -0.01885 0.07027 -0.77309 D53 2.43668 -0.00209 -0.00083 -0.07497 -0.07583 2.36085 D54 -2.94286 -0.00208 -0.06970 -0.00405 -0.07373 -3.01659 D55 -0.81978 -0.00229 -0.07290 0.00164 -0.07124 -0.89103 D56 1.23335 -0.00223 -0.07393 0.00254 -0.07137 1.16198 D57 0.06176 0.00221 0.01929 0.05154 0.07081 0.13257 D58 2.18484 0.00200 0.01608 0.05723 0.07329 2.25813 D59 -2.04521 0.00206 0.01506 0.05813 0.07316 -1.97205 Item Value Threshold Converged? Maximum Force 0.002566 0.000450 NO RMS Force 0.000751 0.000300 NO Maximum Displacement 0.148517 0.001800 NO RMS Displacement 0.027881 0.001200 NO Predicted change in Energy=-9.742644D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091378 0.021631 0.123517 2 8 0 0.117690 -0.026121 1.542689 3 6 0 1.326656 -0.009225 2.179168 4 6 0 2.566897 0.034842 1.538509 5 6 0 3.731483 0.044491 2.296897 6 6 0 3.702591 0.017173 3.689349 7 6 0 2.454260 -0.023022 4.310536 8 6 0 1.280689 -0.038566 3.571651 9 1 0 0.314867 -0.067446 4.060496 10 1 0 2.375930 -0.036231 5.390357 11 6 0 5.022589 0.041664 4.433846 12 6 0 4.907120 -0.099863 5.952557 13 6 0 6.251585 -0.144299 6.659997 14 6 0 6.239600 -0.544697 8.116616 15 1 0 7.230869 -0.419954 8.548118 16 1 0 5.511340 0.053312 8.671219 17 1 0 5.930238 -1.589908 8.208387 18 8 0 7.291672 0.119280 6.089775 19 1 0 4.356332 0.754138 6.365675 20 1 0 4.340300 -0.995240 6.229179 21 8 0 5.694464 1.256306 4.089749 22 1 0 6.583409 1.170317 4.465014 23 1 0 5.624717 -0.803099 4.071529 24 1 0 4.688390 0.094187 1.790854 25 1 0 2.639026 0.062818 0.460983 26 1 0 -0.960537 0.003087 -0.152932 27 1 0 0.548767 0.940927 -0.254546 28 1 0 0.596036 -0.844245 -0.315839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420219 0.000000 3 C 2.398450 1.366378 0.000000 4 C 2.851416 2.449969 1.396632 0.000000 5 C 4.239631 3.692332 2.408306 1.389786 0.000000 6 C 5.075040 4.178700 2.815388 2.432329 1.393019 7 C 4.807945 3.622229 2.411309 2.774917 2.385497 8 C 3.647974 2.338677 1.393551 2.406945 2.763745 9 H 3.944323 2.525854 2.136938 3.382679 3.846567 10 H 5.741265 4.461423 3.378378 3.857233 3.378392 11 C 6.549517 5.693981 4.329675 3.796504 2.496700 12 C 7.561999 6.510838 5.202538 4.997860 3.842760 13 C 8.983387 7.989085 6.659655 6.311787 5.042142 14 C 10.100049 8.997956 7.725091 7.556196 6.364504 15 H 11.051753 9.991419 8.694364 8.431731 7.179079 16 H 10.121275 8.939447 7.724133 7.716582 6.618153 17 H 10.102201 8.981240 7.748742 7.644550 6.515481 18 O 9.351470 8.494889 7.133777 6.560842 5.202543 19 H 7.595455 6.468082 5.223840 5.198172 4.177198 20 H 7.507761 6.382226 5.143624 5.119415 4.112729 21 O 6.974955 6.263589 4.932508 4.216927 2.921662 22 H 7.893956 7.195621 5.852338 5.097656 3.755222 23 H 6.847249 6.109506 4.762834 4.058151 2.729846 24 H 4.890582 4.579013 3.385666 2.137272 1.083615 25 H 2.570231 2.745019 2.163252 1.080300 2.136441 26 H 1.087793 2.009616 3.266511 3.912132 5.293244 27 H 1.094185 2.085921 2.725961 2.847611 4.176499 28 H 1.094283 2.086209 2.730590 2.845294 4.176994 6 7 8 9 10 6 C 0.000000 7 C 1.394926 0.000000 8 C 2.425400 1.386889 0.000000 9 H 3.409045 2.154414 1.082874 0.000000 10 H 2.157848 1.082739 2.123028 2.453057 0.000000 11 C 1.515675 2.572101 3.840785 4.723764 2.815277 12 C 2.566456 2.952737 4.338602 4.966864 2.593654 13 C 3.917677 4.467029 5.853107 6.481353 4.079751 14 C 5.133498 5.393254 6.745641 7.195995 4.755941 15 H 6.020587 6.397707 7.766294 8.251915 5.804234 16 H 5.300181 5.326080 6.626647 6.948143 4.539039 17 H 5.288367 5.452595 6.747168 7.145298 4.794613 18 O 4.319025 5.156209 6.519032 7.268332 4.967684 19 H 2.851879 2.906106 4.230192 4.724647 2.344764 20 H 2.807560 2.860689 4.164000 4.665630 2.341382 21 O 2.379775 3.490609 4.628880 5.540148 3.791425 22 H 3.198517 4.300906 5.511654 6.402368 4.473801 23 H 2.124495 3.273750 4.439027 5.360580 3.589152 24 H 2.140564 3.369550 3.847244 4.930021 4.280292 25 H 3.399352 3.854940 3.395822 4.286627 4.937383 26 H 6.042192 5.619971 4.347108 4.402795 6.470055 27 H 5.133638 5.039849 4.016828 4.437467 6.013177 28 H 5.141426 5.052797 4.028703 4.453625 6.031715 11 12 13 14 15 11 C 0.000000 12 C 1.529655 0.000000 13 C 2.549659 1.519879 0.000000 14 C 3.922719 2.580026 1.510695 0.000000 15 H 4.692209 3.498458 2.144758 1.088287 0.000000 16 H 4.265483 2.789206 2.152215 1.093417 1.787712 17 H 4.211058 2.890636 2.142560 1.093889 1.782092 18 O 2.810135 2.398529 1.215075 2.378193 2.517523 19 H 2.164135 1.096974 2.117970 2.880879 3.795328 20 H 2.182638 1.095219 2.136052 2.715281 3.750177 21 O 1.430096 2.434986 2.979640 4.444822 5.004742 22 H 1.926392 2.576060 2.579975 4.048910 4.429437 23 H 1.098843 2.132546 2.743565 4.099705 4.771413 24 H 2.664555 4.171962 5.119473 6.544439 7.238036 25 H 4.633083 5.943744 7.177831 8.481858 9.312349 26 H 7.539086 8.468588 9.922320 10.978500 11.957691 27 H 6.542537 7.655496 9.028331 10.230788 11.135052 28 H 6.552764 7.644105 9.007633 10.151150 11.080198 16 17 18 19 20 16 H 0.000000 17 H 1.757800 0.000000 18 O 3.136525 3.043574 0.000000 19 H 2.672216 3.371545 3.015855 0.000000 20 H 2.904197 2.607450 3.157877 1.754768 0.000000 21 O 4.740317 5.011956 2.800715 2.687491 3.388272 22 H 4.482097 4.696628 2.060622 2.957294 3.582381 23 H 4.680112 4.222086 2.775399 3.049081 2.518353 24 H 6.929527 6.750044 5.025776 4.634089 4.583312 25 H 8.698175 8.578219 7.302986 6.188089 6.106218 26 H 10.943188 10.951350 10.348132 8.445437 8.356247 27 H 10.251063 10.343432 9.294745 7.639357 7.756492 28 H 10.282658 10.083261 9.316213 7.831812 7.541855 21 22 23 24 25 21 O 0.000000 22 H 0.968732 0.000000 23 H 2.060667 2.228967 0.000000 24 H 2.765434 3.449679 2.623606 0.000000 25 H 4.891632 5.728610 4.764473 2.443243 0.000000 26 H 7.991242 8.921826 7.865213 5.974695 3.652029 27 H 6.741704 7.664449 6.893607 4.694370 2.377444 28 H 7.058009 7.922352 6.673704 4.697465 2.366437 26 27 28 26 H 0.000000 27 H 1.779851 0.000000 28 H 1.779727 1.786849 0.000000 Stoichiometry C11H14O3 Framework group C1[X(C11H14O3)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.206456 0.220078 0.131575 2 8 0 4.198304 -0.756606 -0.084621 3 6 0 2.887863 -0.376135 -0.014096 4 6 0 2.445121 0.916383 0.275660 5 6 0 1.081501 1.180647 0.322686 6 6 0 0.131742 0.190353 0.082319 7 6 0 0.593887 -1.093169 -0.208901 8 6 0 1.950310 -1.378501 -0.255429 9 1 0 2.302147 -2.376690 -0.484439 10 1 0 -0.102454 -1.896881 -0.412570 11 6 0 -1.333534 0.572994 0.144157 12 6 0 -2.310177 -0.592185 -0.024284 13 6 0 -3.767786 -0.184867 0.115366 14 6 0 -4.777658 -1.302889 0.226658 15 1 0 -5.788190 -0.900222 0.194227 16 1 0 -4.636523 -2.026923 -0.580446 17 1 0 -4.628896 -1.840813 1.167457 18 8 0 -4.114124 0.979417 0.145370 19 1 0 -2.195497 -1.033387 -1.022052 20 1 0 -2.104247 -1.393946 0.692848 21 8 0 -1.564994 1.573500 -0.851127 22 1 0 -2.464802 1.892458 -0.686648 23 1 0 -1.520353 1.016061 1.132208 24 1 0 0.748225 2.190004 0.533275 25 1 0 3.144440 1.718066 0.463555 26 1 0 6.153378 -0.303921 0.021773 27 1 0 5.149905 1.024199 -0.608312 28 1 0 5.143039 0.645261 1.137881 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3149518 0.2646115 0.2430451 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 490 symmetry adapted cartesian basis functions of A symmetry. There are 462 symmetry adapted basis functions of A symmetry. 462 basis functions, 700 primitive gaussians, 490 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 856.1611187575 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 462 RedAO= T EigKep= 2.18D-06 NBF= 462 NBsUse= 460 1.00D-06 EigRej= 8.34D-07 NBFU= 460 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385083/Gau-70316.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000765 -0.000069 -0.000065 Ang= -0.09 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -653.462549926 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000632126 -0.000043167 0.000420949 2 8 0.000817981 0.000026761 0.000432628 3 6 -0.000517376 0.000016184 -0.000815315 4 6 -0.001005309 -0.000115214 -0.000161326 5 6 -0.000053821 0.000356884 -0.000366152 6 6 0.000324099 -0.000127680 0.000355153 7 6 -0.000415608 0.000243408 0.000609491 8 6 -0.000423878 -0.000034343 0.000413846 9 1 -0.000046305 -0.000039747 -0.000062644 10 1 -0.000051038 -0.000096408 -0.000087782 11 6 -0.000587473 -0.000678226 -0.000386910 12 6 0.000173595 0.001445779 0.000185934 13 6 -0.000018166 -0.001973803 -0.000169140 14 6 -0.000405054 0.001006072 0.000391142 15 1 -0.000027639 -0.000054241 -0.000082389 16 1 -0.000014487 -0.000237093 0.000218393 17 1 0.000026003 -0.000137902 -0.000044964 18 8 0.000502984 0.000394528 -0.000198939 19 1 -0.000168303 -0.000083598 0.000224186 20 1 0.000337237 0.000023566 -0.000185786 21 8 -0.000070569 -0.000631538 0.000191764 22 1 0.000726768 0.001041819 0.000110684 23 1 0.000278436 -0.000165267 -0.000098533 24 1 0.000032065 -0.000122174 -0.000106350 25 1 -0.000282945 -0.000028174 -0.000715989 26 1 -0.000073304 0.000002970 -0.000209412 27 1 0.000178184 0.000031749 0.000083442 28 1 0.000131797 -0.000021146 0.000054019 ------------------------------------------------------------------- Cartesian Forces: Max 0.001973803 RMS 0.000449962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003049114 RMS 0.000493037 Search for a local minimum. Step number 8 out of a maximum of 144 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 8 DE= -8.29D-04 DEPred=-9.74D-04 R= 8.51D-01 TightC=F SS= 1.41D+00 RLast= 2.54D-01 DXNew= 6.0000D-01 7.6265D-01 Trust test= 8.51D-01 RLast= 2.54D-01 DXMaxT set to 6.00D-01 ITU= 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00183 0.00237 0.00239 0.00335 0.00369 Eigenvalues --- 0.00370 0.01124 0.01220 0.01510 0.01764 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01769 Eigenvalues --- 0.01789 0.03016 0.04062 0.04350 0.05163 Eigenvalues --- 0.05481 0.06884 0.07159 0.08034 0.09334 Eigenvalues --- 0.09676 0.10283 0.13079 0.15631 0.15871 Eigenvalues --- 0.15987 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16028 0.16089 0.16291 0.16721 0.18797 Eigenvalues --- 0.20293 0.21925 0.22895 0.23205 0.23717 Eigenvalues --- 0.24700 0.25049 0.25774 0.27183 0.27883 Eigenvalues --- 0.28195 0.28517 0.28754 0.32254 0.32369 Eigenvalues --- 0.33768 0.34390 0.34770 0.34793 0.34807 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34815 0.34823 0.35004 0.35729 0.37956 Eigenvalues --- 0.38230 0.40377 0.41574 0.41737 0.41757 Eigenvalues --- 0.43695 0.47529 0.73403 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 RFO step: Lambda=-1.27461862D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.11422 0.08383 -0.19806 Iteration 1 RMS(Cart)= 0.01355189 RMS(Int)= 0.00007677 Iteration 2 RMS(Cart)= 0.00012065 RMS(Int)= 0.00003678 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68382 -0.00037 -0.00015 -0.00005 -0.00020 2.68363 R2 2.05563 0.00012 -0.00009 0.00036 0.00027 2.05590 R3 2.06771 0.00007 -0.00000 0.00011 0.00011 2.06782 R4 2.06790 0.00006 0.00000 0.00007 0.00008 2.06797 R5 2.58208 -0.00186 0.00027 -0.00298 -0.00271 2.57937 R6 2.63925 -0.00087 0.00038 -0.00166 -0.00127 2.63798 R7 2.63343 0.00050 -0.00023 0.00130 0.00106 2.63449 R8 2.62632 0.00029 -0.00018 0.00084 0.00066 2.62697 R9 2.04147 0.00069 -0.00036 0.00172 0.00136 2.04283 R10 2.63242 0.00088 -0.00050 0.00216 0.00166 2.63408 R11 2.04773 0.00007 0.00001 0.00016 0.00016 2.04790 R12 2.63603 0.00105 -0.00063 0.00257 0.00194 2.63797 R13 2.86421 0.00073 -0.00121 0.00322 0.00200 2.86622 R14 2.62084 0.00052 -0.00029 0.00143 0.00114 2.62198 R15 2.04608 -0.00008 0.00014 -0.00028 -0.00014 2.04594 R16 2.04634 0.00001 -0.00001 0.00006 0.00005 2.04638 R17 2.89063 0.00027 -0.00051 0.00150 0.00098 2.89161 R18 2.70249 0.00058 0.00039 0.00101 0.00139 2.70388 R19 2.07651 0.00031 -0.00044 0.00105 0.00061 2.07712 R20 2.87216 0.00014 -0.00020 0.00077 0.00057 2.87273 R21 2.07298 0.00010 -0.00022 0.00035 0.00014 2.07312 R22 2.06966 -0.00024 0.00062 -0.00117 -0.00055 2.06911 R23 2.85480 0.00031 -0.00032 0.00125 0.00093 2.85573 R24 2.29616 0.00061 -0.00017 0.00114 0.00097 2.29713 R25 2.05656 -0.00006 0.00006 -0.00017 -0.00011 2.05645 R26 2.06626 -0.00001 -0.00022 0.00017 -0.00005 2.06621 R27 2.06715 0.00012 0.00004 0.00020 0.00023 2.06739 R28 1.83064 0.00062 -0.00022 0.00178 0.00156 1.83219 A1 1.84553 0.00041 -0.00066 0.00292 0.00226 1.84779 A2 1.94526 -0.00025 0.00039 -0.00164 -0.00125 1.94401 A3 1.94556 -0.00018 0.00038 -0.00136 -0.00098 1.94459 A4 1.90789 0.00005 -0.00013 0.00058 0.00045 1.90834 A5 1.90757 0.00002 -0.00013 0.00044 0.00031 1.90787 A6 1.91059 -0.00004 0.00010 -0.00075 -0.00065 1.90994 A7 2.07310 -0.00305 0.00216 -0.00985 -0.00769 2.06541 A8 2.18027 -0.00200 0.00146 -0.00677 -0.00530 2.17496 A9 2.02196 0.00129 -0.00107 0.00477 0.00370 2.02566 A10 2.08096 0.00071 -0.00040 0.00200 0.00160 2.08257 A11 2.08752 -0.00013 0.00008 -0.00066 -0.00058 2.08694 A12 2.11489 -0.00027 0.00028 -0.00137 -0.00110 2.11380 A13 2.08077 0.00040 -0.00036 0.00203 0.00167 2.08245 A14 2.12698 0.00012 -0.00010 0.00049 0.00039 2.12737 A15 2.07769 -0.00014 0.00006 -0.00051 -0.00046 2.07723 A16 2.07833 0.00002 0.00002 0.00013 0.00015 2.07847 A17 2.05360 -0.00024 0.00021 -0.00064 -0.00042 2.05318 A18 2.06306 -0.00005 0.00067 -0.00099 -0.00033 2.06273 A19 2.16651 0.00030 -0.00088 0.00164 0.00075 2.16726 A20 2.11804 -0.00014 -0.00001 -0.00017 -0.00018 2.11786 A21 2.10507 0.00013 -0.00039 0.00075 0.00036 2.10543 A22 2.06006 0.00001 0.00039 -0.00055 -0.00017 2.05989 A23 2.09926 -0.00032 0.00021 -0.00102 -0.00081 2.09845 A24 2.07267 0.00008 -0.00006 0.00017 0.00011 2.07278 A25 2.11124 0.00024 -0.00015 0.00086 0.00071 2.11195 A26 2.00473 -0.00000 0.00018 -0.00054 -0.00035 2.00438 A27 1.88041 0.00001 0.00093 -0.00133 -0.00040 1.88001 A28 1.87847 0.00005 -0.00032 0.00122 0.00091 1.87937 A29 1.93150 -0.00013 -0.00021 -0.00023 -0.00045 1.93106 A30 1.87298 -0.00000 -0.00020 0.00051 0.00031 1.87328 A31 1.89249 0.00010 -0.00045 0.00050 0.00005 1.89255 A32 1.98020 0.00084 -0.00137 0.00437 0.00300 1.98320 A33 1.91748 -0.00004 0.00051 0.00130 0.00180 1.91927 A34 1.94494 -0.00033 0.00139 -0.00421 -0.00283 1.94211 A35 1.86672 -0.00009 0.00042 0.00084 0.00125 1.86797 A36 1.89267 -0.00053 -0.00024 -0.00307 -0.00330 1.88937 A37 1.85613 0.00011 -0.00072 0.00073 0.00001 1.85614 A38 2.03703 -0.00039 0.00012 -0.00118 -0.00081 2.03622 A39 2.13225 0.00022 -0.00038 0.00054 0.00040 2.13265 A40 2.11388 0.00018 -0.00046 0.00064 0.00043 2.11431 A41 1.92271 -0.00013 0.00020 -0.00080 -0.00060 1.92211 A42 1.92772 0.00051 0.00073 0.00107 0.00180 1.92952 A43 1.91387 -0.00018 -0.00113 0.00082 -0.00032 1.91355 A44 1.92076 -0.00006 0.00051 -0.00021 0.00030 1.92106 A45 1.91119 -0.00001 -0.00077 0.00018 -0.00059 1.91059 A46 1.86676 -0.00014 0.00044 -0.00105 -0.00060 1.86616 A47 1.83643 0.00197 -0.00325 0.01158 0.00833 1.84476 D1 -3.13620 0.00002 -0.00003 0.00397 0.00394 -3.13226 D2 -1.06476 0.00020 -0.00037 0.00554 0.00516 -1.05960 D3 1.07577 -0.00015 0.00032 0.00241 0.00273 1.07850 D4 -0.01532 0.00004 -0.00146 0.00877 0.00731 -0.00801 D5 3.12581 0.00006 -0.00150 0.00954 0.00804 3.13385 D6 -3.13859 0.00000 0.00015 0.00010 0.00024 -3.13836 D7 0.00423 -0.00001 0.00028 -0.00062 -0.00035 0.00389 D8 0.00347 -0.00001 0.00018 -0.00070 -0.00052 0.00296 D9 -3.13688 -0.00003 0.00032 -0.00142 -0.00110 -3.13799 D10 -3.14026 -0.00003 0.00021 -0.00130 -0.00110 -3.14136 D11 -0.00508 0.00002 -0.00020 0.00069 0.00049 -0.00459 D12 0.00090 -0.00001 0.00018 -0.00058 -0.00040 0.00049 D13 3.13608 0.00003 -0.00024 0.00141 0.00118 3.13726 D14 -0.00494 0.00007 -0.00074 0.00301 0.00227 -0.00267 D15 -3.12532 -0.00008 0.00077 -0.00325 -0.00248 -3.12780 D16 3.13544 0.00008 -0.00087 0.00371 0.00285 3.13829 D17 0.01506 -0.00006 0.00064 -0.00255 -0.00190 0.01316 D18 0.00189 -0.00009 0.00089 -0.00388 -0.00299 -0.00110 D19 -3.13310 -0.00010 0.00170 -0.00512 -0.00342 -3.13653 D20 3.12226 0.00005 -0.00062 0.00238 0.00176 3.12403 D21 -0.01273 0.00004 0.00019 0.00113 0.00132 -0.01141 D22 0.00260 0.00006 -0.00052 0.00255 0.00202 0.00463 D23 -3.13168 -0.00004 0.00017 -0.00134 -0.00117 -3.13285 D24 3.13717 0.00007 -0.00138 0.00386 0.00249 3.13966 D25 0.00289 -0.00002 -0.00068 -0.00003 -0.00071 0.00218 D26 -3.06282 -0.00003 0.00538 0.00655 0.01193 -3.05089 D27 1.05921 0.00014 0.00481 0.00826 0.01307 1.07228 D28 -0.97832 -0.00000 0.00502 0.00772 0.01274 -0.96557 D29 0.08583 -0.00005 0.00624 0.00523 0.01147 0.09730 D30 -2.07532 0.00013 0.00567 0.00693 0.01260 -2.06271 D31 2.17034 -0.00002 0.00588 0.00640 0.01228 2.18262 D32 -0.00401 -0.00001 -0.00000 -0.00038 -0.00038 -0.00439 D33 -3.13906 -0.00006 0.00042 -0.00241 -0.00199 -3.14105 D34 3.13045 0.00008 -0.00068 0.00342 0.00274 3.13319 D35 -0.00459 0.00004 -0.00026 0.00139 0.00113 -0.00346 D36 3.08892 -0.00031 0.00675 -0.00809 -0.00135 3.08758 D37 -1.10591 0.00011 0.00673 -0.00320 0.00354 -1.10237 D38 0.94669 0.00002 0.00701 -0.00406 0.00294 0.94963 D39 -1.06048 -0.00041 0.00795 -0.01044 -0.00249 -1.06297 D40 1.02787 0.00001 0.00794 -0.00555 0.00239 1.03027 D41 3.08047 -0.00008 0.00821 -0.00641 0.00180 3.08227 D42 1.00136 -0.00037 0.00717 -0.00966 -0.00249 0.99887 D43 3.08972 0.00005 0.00716 -0.00477 0.00239 3.09211 D44 -1.14087 -0.00004 0.00744 -0.00564 0.00180 -1.13907 D45 -2.98659 -0.00024 0.00933 -0.02223 -0.01289 -2.99948 D46 1.09168 -0.00015 0.00859 -0.02045 -0.01187 1.07982 D47 -0.95822 -0.00013 0.00922 -0.02123 -0.01201 -0.97024 D48 -2.94391 -0.00004 -0.01972 -0.00533 -0.02506 -2.96897 D49 0.19003 0.00028 -0.00907 -0.00527 -0.01434 0.17569 D50 1.22221 -0.00045 -0.01980 -0.01026 -0.03007 1.19214 D51 -1.92704 -0.00013 -0.00915 -0.01020 -0.01935 -1.94639 D52 -0.77309 -0.00028 -0.01906 -0.01004 -0.02910 -0.80220 D53 2.36085 0.00004 -0.00841 -0.00998 -0.01839 2.34246 D54 -3.01659 0.00007 0.01277 0.00527 0.01804 -2.99855 D55 -0.89103 0.00025 0.01402 0.00518 0.01921 -0.87182 D56 1.16198 0.00028 0.01432 0.00504 0.01935 1.18134 D57 0.13257 -0.00024 0.00223 0.00521 0.00744 0.14001 D58 2.25813 -0.00007 0.00348 0.00512 0.00861 2.26674 D59 -1.97205 -0.00004 0.00378 0.00498 0.00876 -1.96329 Item Value Threshold Converged? Maximum Force 0.003049 0.000450 NO RMS Force 0.000493 0.000300 NO Maximum Displacement 0.046477 0.001800 NO RMS Displacement 0.013559 0.001200 NO Predicted change in Energy=-6.413896D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.101959 0.014425 0.124817 2 8 0 0.113461 -0.020174 1.544463 3 6 0 1.319564 -0.002455 2.183267 4 6 0 2.557461 0.038484 1.539342 5 6 0 3.724019 0.049288 2.295316 6 6 0 3.698756 0.023478 3.688745 7 6 0 2.450803 -0.012726 4.313236 8 6 0 1.275208 -0.028251 3.576435 9 1 0 0.309990 -0.055846 4.066599 10 1 0 2.374507 -0.025711 5.393129 11 6 0 5.021984 0.044621 4.429765 12 6 0 4.911177 -0.111507 5.947917 13 6 0 6.255943 -0.161273 6.655082 14 6 0 6.239684 -0.543328 8.117086 15 1 0 7.228225 -0.406334 8.550974 16 1 0 5.504535 0.055058 8.662060 17 1 0 5.938008 -1.589847 8.220303 18 8 0 7.297933 0.094686 6.083772 19 1 0 4.356337 0.734552 6.372001 20 1 0 4.349857 -1.012966 6.214672 21 8 0 5.688696 1.265737 4.095614 22 1 0 6.577936 1.191335 4.474763 23 1 0 5.626471 -0.794556 4.057553 24 1 0 4.679767 0.094212 1.786460 25 1 0 2.625490 0.062596 0.460734 26 1 0 -0.946706 0.002246 -0.164596 27 1 0 0.572385 0.926092 -0.255880 28 1 0 0.604910 -0.859576 -0.300280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420114 0.000000 3 C 2.391665 1.364943 0.000000 4 C 2.833893 2.444709 1.395960 0.000000 5 C 4.222748 3.688460 2.407621 1.390134 0.000000 6 C 5.063459 4.177822 2.815616 2.433662 1.393897 7 C 4.802152 3.623442 2.411758 2.776415 2.386823 8 C 3.645820 2.340648 1.394112 2.407980 2.764770 9 H 3.947893 2.530033 2.137529 3.383348 3.847608 10 H 5.737700 4.463697 3.378855 3.858661 3.379831 11 C 6.537593 5.694099 4.330922 3.798480 2.498120 12 C 7.553339 6.512821 5.204245 4.999801 3.844046 13 C 8.974783 7.991772 6.662596 6.315810 5.046041 14 C 10.092528 9.000204 7.727247 7.560687 6.369676 15 H 11.043588 9.993007 8.696154 8.436639 7.184728 16 H 10.103168 8.929140 7.713109 7.708348 6.611029 17 H 10.107920 8.997559 7.765027 7.662558 6.534063 18 O 9.343320 8.499127 7.138927 6.567121 5.208389 19 H 7.592472 6.471224 5.225961 5.203370 4.181959 20 H 7.495766 6.383067 5.143544 5.116341 4.108699 21 O 6.967398 6.264597 4.935048 4.224371 2.929296 22 H 7.889577 7.200268 5.858888 5.109793 3.768170 23 H 6.829428 6.108074 4.763384 4.056373 2.727063 24 H 4.870703 4.574145 3.384933 2.137372 1.083701 25 H 2.546246 2.737081 2.162589 1.081020 2.138371 26 H 1.087937 2.011302 3.263197 3.896652 5.279114 27 H 1.094243 2.085010 2.714758 2.819787 4.148516 28 H 1.094323 2.085472 2.722754 2.828989 4.158364 6 7 8 9 10 6 C 0.000000 7 C 1.395953 0.000000 8 C 2.426700 1.387494 0.000000 9 H 3.410689 2.155405 1.082898 0.000000 10 H 2.158930 1.082663 2.123404 2.454144 0.000000 11 C 1.516736 2.574458 3.843411 4.727035 2.818182 12 C 2.567497 2.955568 4.341789 4.971255 2.598047 13 C 3.920776 4.470502 5.856917 6.485808 4.083680 14 C 5.136904 5.395038 6.747506 7.197594 4.756833 15 H 6.023550 6.398212 7.767071 8.251935 5.803054 16 H 5.291096 5.314334 6.614963 6.936416 4.526534 17 H 5.305854 5.469286 6.763564 7.161076 4.810195 18 O 4.323806 5.161492 6.524957 7.274819 4.973088 19 H 2.852701 2.903102 4.229706 4.723615 2.337486 20 H 2.806859 2.867464 4.169344 4.674486 2.356186 21 O 2.380884 3.487947 4.628479 5.538763 3.786189 22 H 3.204901 4.302218 5.514826 6.403843 4.471399 23 H 2.126331 3.280472 4.444343 5.367564 3.598632 24 H 2.141513 3.371100 3.848380 4.931177 4.282134 25 H 3.401982 3.857195 3.396925 4.286937 4.939566 26 H 6.035644 5.620877 4.351223 4.414257 6.474530 27 H 5.113607 5.028584 4.011405 4.440369 6.005404 28 H 5.124841 5.040735 4.021109 4.450010 6.020109 11 12 13 14 15 11 C 0.000000 12 C 1.530176 0.000000 13 C 2.552858 1.520182 0.000000 14 C 3.927444 2.580057 1.511188 0.000000 15 H 4.696300 3.497362 2.144714 1.088228 0.000000 16 H 4.259729 2.783234 2.153921 1.093391 1.787828 17 H 4.228329 2.898898 2.142854 1.094013 1.781771 18 O 2.813928 2.399495 1.215588 2.379353 2.518525 19 H 2.165958 1.097047 2.119230 2.867977 3.781175 20 H 2.180857 1.094928 2.133660 2.722349 3.756503 21 O 1.430834 2.435644 2.984795 4.443933 5.001620 22 H 1.933383 2.577919 2.585927 4.048455 4.426163 23 H 1.099165 2.133466 2.746714 4.113266 4.786143 24 H 2.665827 4.172960 5.123776 6.551078 7.245953 25 H 4.636454 5.946751 7.183331 8.488184 9.319713 26 H 7.532277 8.467026 9.920326 10.978529 11.956487 27 H 6.521594 7.641258 9.013689 10.216851 11.119184 28 H 6.534634 7.625189 8.988818 10.134237 11.064287 16 17 18 19 20 16 H 0.000000 17 H 1.757487 0.000000 18 O 3.140926 3.041679 0.000000 19 H 2.650366 3.364630 3.024151 0.000000 20 H 2.909238 2.622512 3.152012 1.754598 0.000000 21 O 4.727799 5.022905 2.813144 2.690590 3.387534 22 H 4.469538 4.708880 2.076041 2.956969 3.584768 23 H 4.683823 4.249474 2.773103 3.050915 2.516070 24 H 6.925002 6.768571 5.032065 4.641318 4.576434 25 H 8.691990 8.597340 7.311040 6.196001 6.102301 26 H 10.933030 10.965426 10.345274 8.449002 8.353400 27 H 10.228121 10.342415 9.279840 7.634383 7.739334 28 H 10.255068 10.078471 9.298564 7.818810 7.516167 21 22 23 24 25 21 O 0.000000 22 H 0.969556 0.000000 23 H 2.061583 2.241230 0.000000 24 H 2.778956 3.468962 2.616108 0.000000 25 H 4.903379 5.745286 4.762111 2.445118 0.000000 26 H 7.985884 8.919519 7.852903 5.955860 3.627018 27 H 6.725139 7.649574 6.863681 4.661949 2.339744 28 H 7.048810 7.917343 6.649136 4.676394 2.347827 26 27 28 26 H 0.000000 27 H 1.780298 0.000000 28 H 1.780072 1.786516 0.000000 Stoichiometry C11H14O3 Framework group C1[X(C11H14O3)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.196870 0.226603 0.146838 2 8 0 4.199629 -0.757770 -0.083910 3 6 0 2.889464 -0.380732 -0.017733 4 6 0 2.450008 0.912225 0.271825 5 6 0 1.086554 1.179630 0.316067 6 6 0 0.134040 0.190786 0.075539 7 6 0 0.594293 -1.094313 -0.216650 8 6 0 1.950833 -1.382295 -0.261440 9 1 0 2.301831 -2.381099 -0.489165 10 1 0 -0.103125 -1.897220 -0.419397 11 6 0 -1.331320 0.577032 0.138961 12 6 0 -2.310617 -0.588838 -0.013243 13 6 0 -3.768569 -0.182439 0.128773 14 6 0 -4.778883 -1.302406 0.221652 15 1 0 -5.789026 -0.900413 0.174189 16 1 0 -4.624852 -2.026071 -0.583387 17 1 0 -4.644812 -1.841300 1.164246 18 8 0 -4.115851 0.981963 0.163647 19 1 0 -2.199294 -1.044540 -1.004935 20 1 0 -2.102658 -1.379963 0.714590 21 8 0 -1.564757 1.566559 -0.867830 22 1 0 -2.467650 1.886133 -0.717179 23 1 0 -1.514324 1.032086 1.122627 24 1 0 0.755542 2.189347 0.528933 25 1 0 3.152575 1.711458 0.462171 26 1 0 6.150800 -0.284676 0.036303 27 1 0 5.133587 1.037802 -0.584817 28 1 0 5.123206 0.640904 1.157022 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3101193 0.2645770 0.2431039 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 490 symmetry adapted cartesian basis functions of A symmetry. There are 462 symmetry adapted basis functions of A symmetry. 462 basis functions, 700 primitive gaussians, 490 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 855.9955883081 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 462 RedAO= T EigKep= 2.17D-06 NBF= 462 NBsUse= 460 1.00D-06 EigRej= 8.50D-07 NBFU= 460 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385083/Gau-70316.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000695 0.000012 0.000048 Ang= 0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -653.462614606 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030179 0.000072209 0.000060760 2 8 0.000128630 -0.000004156 0.000007180 3 6 -0.000109650 -0.000064662 -0.000107021 4 6 0.000070865 0.000008268 -0.000013836 5 6 -0.000086826 0.000011020 0.000082028 6 6 0.000197319 -0.000014830 0.000023215 7 6 -0.000174293 0.000096772 -0.000027152 8 6 0.000051044 0.000015526 0.000151707 9 1 -0.000000688 -0.000011411 -0.000026512 10 1 0.000005094 -0.000035956 -0.000031343 11 6 0.000001568 -0.000364010 0.000022931 12 6 0.000235004 0.000916161 -0.000207561 13 6 0.000373843 -0.000136577 -0.000297200 14 6 -0.000386152 0.000477659 0.000113382 15 1 0.000023008 -0.000119688 -0.000070902 16 1 0.000045464 -0.000166752 0.000050288 17 1 0.000072971 -0.000144964 -0.000011407 18 8 -0.000403954 -0.000092305 0.000099614 19 1 0.000013167 -0.000178251 0.000153900 20 1 -0.000033982 -0.000166567 -0.000038571 21 8 0.000270597 -0.000192458 0.000444355 22 1 -0.000344392 0.000122523 -0.000327937 23 1 0.000058453 0.000059749 -0.000027344 24 1 0.000036305 -0.000051463 -0.000026581 25 1 0.000012780 -0.000024326 0.000025924 26 1 -0.000004975 0.000003155 -0.000029709 27 1 -0.000050768 -0.000007091 -0.000019243 28 1 0.000029749 -0.000007574 0.000027035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000916161 RMS 0.000182743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000453882 RMS 0.000097750 Search for a local minimum. Step number 9 out of a maximum of 144 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 8 9 DE= -6.47D-05 DEPred=-6.41D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 8.06D-02 DXNew= 1.0091D+00 2.4186D-01 Trust test= 1.01D+00 RLast= 8.06D-02 DXMaxT set to 6.00D-01 ITU= 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00156 0.00237 0.00250 0.00347 0.00369 Eigenvalues --- 0.00401 0.01126 0.01297 0.01512 0.01759 Eigenvalues --- 0.01764 0.01765 0.01765 0.01765 0.01771 Eigenvalues --- 0.01787 0.03024 0.03844 0.04368 0.05136 Eigenvalues --- 0.05457 0.06770 0.07151 0.08043 0.09338 Eigenvalues --- 0.09691 0.10272 0.13224 0.15383 0.15878 Eigenvalues --- 0.15931 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16037 0.16079 0.16273 0.16382 0.18742 Eigenvalues --- 0.20133 0.21928 0.22977 0.23312 0.23708 Eigenvalues --- 0.24766 0.25060 0.25719 0.27239 0.27826 Eigenvalues --- 0.28205 0.28517 0.28752 0.32278 0.32379 Eigenvalues --- 0.34127 0.34268 0.34774 0.34792 0.34806 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34815 0.34826 0.34989 0.35782 0.38091 Eigenvalues --- 0.38249 0.40950 0.41388 0.41735 0.41807 Eigenvalues --- 0.44523 0.47440 0.73992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 RFO step: Lambda=-2.48152688D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.21470 -0.22902 0.06196 -0.04764 Iteration 1 RMS(Cart)= 0.01350820 RMS(Int)= 0.00006105 Iteration 2 RMS(Cart)= 0.00009429 RMS(Int)= 0.00002452 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68363 -0.00004 -0.00006 -0.00094 -0.00100 2.68263 R2 2.05590 0.00001 0.00004 0.00001 0.00006 2.05596 R3 2.06782 -0.00002 0.00003 -0.00005 -0.00002 2.06780 R4 2.06797 0.00001 0.00002 0.00004 0.00006 2.06803 R5 2.57937 -0.00009 -0.00054 -0.00178 -0.00232 2.57705 R6 2.63798 0.00004 -0.00023 0.00007 -0.00016 2.63782 R7 2.63449 0.00005 0.00018 0.00001 0.00019 2.63468 R8 2.62697 -0.00003 0.00012 -0.00033 -0.00022 2.62675 R9 2.04283 -0.00003 0.00026 -0.00028 -0.00002 2.04282 R10 2.63408 -0.00006 0.00030 -0.00051 -0.00021 2.63387 R11 2.04790 0.00004 0.00004 0.00008 0.00012 2.04802 R12 2.63797 0.00010 0.00039 -0.00041 -0.00002 2.63795 R13 2.86622 -0.00011 0.00034 -0.00137 -0.00103 2.86519 R14 2.62198 -0.00009 0.00020 -0.00049 -0.00030 2.62169 R15 2.04594 -0.00003 -0.00003 0.00007 0.00004 2.04598 R16 2.04638 -0.00001 0.00002 -0.00013 -0.00011 2.04627 R17 2.89161 -0.00024 0.00008 -0.00129 -0.00121 2.89041 R18 2.70388 -0.00012 0.00034 -0.00052 -0.00017 2.70371 R19 2.07712 -0.00000 0.00006 -0.00000 0.00006 2.07718 R20 2.87273 -0.00029 0.00007 -0.00159 -0.00152 2.87121 R21 2.07312 -0.00008 0.00002 -0.00029 -0.00027 2.07284 R22 2.06911 0.00015 -0.00005 0.00073 0.00068 2.06979 R23 2.85573 0.00007 0.00017 -0.00002 0.00015 2.85588 R24 2.29713 -0.00041 0.00019 -0.00114 -0.00095 2.29618 R25 2.05645 -0.00002 -0.00001 -0.00008 -0.00009 2.05636 R26 2.06621 -0.00010 -0.00003 -0.00033 -0.00037 2.06584 R27 2.06739 0.00012 0.00005 0.00042 0.00046 2.06785 R28 1.83219 -0.00045 0.00031 -0.00184 -0.00154 1.83066 A1 1.84779 0.00004 0.00043 -0.00021 0.00022 1.84801 A2 1.94401 0.00004 -0.00023 0.00057 0.00034 1.94435 A3 1.94459 -0.00006 -0.00018 -0.00004 -0.00022 1.94437 A4 1.90834 -0.00004 0.00010 -0.00040 -0.00030 1.90804 A5 1.90787 0.00001 0.00007 -0.00008 -0.00002 1.90786 A6 1.90994 0.00001 -0.00016 0.00013 -0.00003 1.90991 A7 2.06541 0.00011 -0.00148 0.00124 -0.00024 2.06518 A8 2.17496 0.00007 -0.00104 0.00135 0.00031 2.17527 A9 2.02566 -0.00005 0.00073 -0.00112 -0.00038 2.02527 A10 2.08257 -0.00002 0.00031 -0.00024 0.00007 2.08264 A11 2.08694 0.00000 -0.00010 -0.00007 -0.00017 2.08677 A12 2.11380 0.00001 -0.00023 0.00035 0.00012 2.11392 A13 2.08245 -0.00001 0.00033 -0.00028 0.00005 2.08250 A14 2.12737 0.00003 0.00006 0.00019 0.00025 2.12762 A15 2.07723 -0.00002 -0.00010 -0.00011 -0.00021 2.07702 A16 2.07847 -0.00001 0.00005 -0.00007 -0.00002 2.07845 A17 2.05318 -0.00002 -0.00008 -0.00006 -0.00013 2.05304 A18 2.06273 -0.00000 -0.00002 0.00043 0.00041 2.06314 A19 2.16726 0.00003 0.00009 -0.00037 -0.00028 2.16699 A20 2.11786 0.00002 -0.00003 0.00011 0.00008 2.11793 A21 2.10543 -0.00001 0.00005 -0.00033 -0.00028 2.10515 A22 2.05989 -0.00001 -0.00002 0.00023 0.00021 2.06010 A23 2.09845 -0.00001 -0.00016 0.00007 -0.00009 2.09836 A24 2.07278 -0.00002 0.00002 -0.00025 -0.00023 2.07255 A25 2.11195 0.00003 0.00014 0.00018 0.00032 2.11227 A26 2.00438 -0.00011 0.00004 -0.00113 -0.00109 2.00329 A27 1.88001 -0.00000 0.00002 0.00033 0.00035 1.88036 A28 1.87937 0.00003 0.00021 0.00022 0.00043 1.87980 A29 1.93106 0.00002 -0.00027 -0.00022 -0.00050 1.93056 A30 1.87328 0.00007 0.00004 0.00089 0.00093 1.87421 A31 1.89255 -0.00001 -0.00002 -0.00004 -0.00006 1.89249 A32 1.98320 0.00014 0.00036 -0.00041 -0.00006 1.98314 A33 1.91927 0.00021 0.00054 0.00357 0.00411 1.92338 A34 1.94211 -0.00018 -0.00046 -0.00163 -0.00209 1.94002 A35 1.86797 -0.00008 0.00041 0.00127 0.00167 1.86964 A36 1.88937 -0.00007 -0.00075 -0.00194 -0.00270 1.88668 A37 1.85614 -0.00001 -0.00009 -0.00085 -0.00094 1.85520 A38 2.03622 -0.00018 -0.00029 -0.00067 -0.00080 2.03543 A39 2.13265 -0.00003 -0.00013 -0.00071 -0.00068 2.13197 A40 2.11431 0.00021 -0.00010 0.00142 0.00148 2.11579 A41 1.92211 -0.00009 -0.00009 -0.00072 -0.00081 1.92131 A42 1.92952 0.00027 0.00054 0.00267 0.00321 1.93272 A43 1.91355 -0.00009 -0.00031 -0.00116 -0.00147 1.91209 A44 1.92106 0.00002 0.00012 0.00110 0.00122 1.92228 A45 1.91059 -0.00007 -0.00025 -0.00167 -0.00192 1.90867 A46 1.86616 -0.00004 -0.00002 -0.00026 -0.00028 1.86588 A47 1.84476 0.00027 0.00123 0.00180 0.00303 1.84779 D1 -3.13226 -0.00004 0.00081 -0.01016 -0.00936 3.14157 D2 -1.05960 -0.00004 0.00106 -0.01046 -0.00940 -1.06899 D3 1.07850 -0.00004 0.00056 -0.00991 -0.00935 1.06915 D4 -0.00801 -0.00006 0.00125 -0.01669 -0.01543 -0.02345 D5 3.13385 -0.00007 0.00140 -0.01708 -0.01568 3.11817 D6 -3.13836 -0.00001 0.00007 -0.00064 -0.00057 -3.13892 D7 0.00389 -0.00003 -0.00005 -0.00132 -0.00137 0.00252 D8 0.00296 -0.00000 -0.00008 -0.00024 -0.00032 0.00264 D9 -3.13799 -0.00002 -0.00020 -0.00091 -0.00112 -3.13911 D10 -3.14136 0.00002 -0.00021 0.00104 0.00082 -3.14054 D11 -0.00459 0.00002 0.00007 0.00097 0.00104 -0.00355 D12 0.00049 0.00001 -0.00008 0.00067 0.00059 0.00108 D13 3.13726 0.00001 0.00021 0.00060 0.00081 3.13807 D14 -0.00267 -0.00000 0.00041 -0.00051 -0.00010 -0.00276 D15 -3.12780 -0.00003 -0.00049 -0.00102 -0.00151 -3.12931 D16 3.13829 0.00001 0.00053 0.00016 0.00069 3.13898 D17 0.01316 -0.00001 -0.00037 -0.00036 -0.00072 0.01243 D18 -0.00110 0.00001 -0.00057 0.00080 0.00023 -0.00087 D19 -3.13653 0.00001 -0.00057 0.00116 0.00059 -3.13594 D20 3.12403 0.00003 0.00033 0.00131 0.00164 3.12567 D21 -0.01141 0.00003 0.00033 0.00167 0.00201 -0.00940 D22 0.00463 -0.00000 0.00040 -0.00035 0.00005 0.00468 D23 -3.13285 -0.00002 -0.00019 -0.00136 -0.00155 -3.13440 D24 3.13966 -0.00000 0.00040 -0.00074 -0.00033 3.13933 D25 0.00218 -0.00002 -0.00019 -0.00175 -0.00194 0.00024 D26 -3.05089 0.00000 0.00372 0.01432 0.01803 -3.03286 D27 1.07228 0.00005 0.00403 0.01514 0.01917 1.09145 D28 -0.96557 0.00004 0.00394 0.01489 0.01883 -0.94674 D29 0.09730 0.00000 0.00371 0.01471 0.01842 0.11572 D30 -2.06271 0.00005 0.00403 0.01553 0.01956 -2.04316 D31 2.18262 0.00004 0.00394 0.01528 0.01922 2.20184 D32 -0.00439 -0.00001 -0.00009 -0.00038 -0.00046 -0.00485 D33 -3.14105 -0.00001 -0.00038 -0.00030 -0.00069 3.14145 D34 3.13319 0.00001 0.00049 0.00061 0.00110 3.13429 D35 -0.00346 0.00001 0.00020 0.00068 0.00088 -0.00259 D36 3.08758 -0.00009 0.00116 -0.01187 -0.01071 3.07687 D37 -1.10237 0.00005 0.00230 -0.00796 -0.00566 -1.10803 D38 0.94963 0.00005 0.00224 -0.00776 -0.00552 0.94411 D39 -1.06297 -0.00015 0.00100 -0.01244 -0.01144 -1.07441 D40 1.03027 -0.00002 0.00214 -0.00853 -0.00639 1.02388 D41 3.08227 -0.00002 0.00208 -0.00833 -0.00625 3.07602 D42 0.99887 -0.00011 0.00085 -0.01208 -0.01123 0.98764 D43 3.09211 0.00003 0.00199 -0.00817 -0.00618 3.08593 D44 -1.13907 0.00003 0.00193 -0.00797 -0.00604 -1.14511 D45 -2.99948 0.00002 -0.00024 0.01568 0.01544 -2.98404 D46 1.07982 0.00014 -0.00011 0.01702 0.01691 1.09672 D47 -0.97024 0.00005 0.00001 0.01609 0.01610 -0.95413 D48 -2.96897 0.00019 -0.01286 0.01285 -0.00001 -2.96898 D49 0.17569 0.00017 -0.00189 0.00059 -0.00129 0.17440 D50 1.19214 -0.00009 -0.01404 0.00771 -0.00633 1.18581 D51 -1.94639 -0.00012 -0.00307 -0.00455 -0.00762 -1.95400 D52 -0.80220 -0.00000 -0.01377 0.00900 -0.00477 -0.80697 D53 2.34246 -0.00002 -0.00280 -0.00326 -0.00606 2.33641 D54 -2.99855 -0.00011 0.01002 0.00158 0.01160 -2.98695 D55 -0.87182 0.00004 0.01047 0.00426 0.01473 -0.85709 D56 1.18134 0.00009 0.01058 0.00483 0.01541 1.19675 D57 0.14001 -0.00009 -0.00083 0.01369 0.01287 0.15288 D58 2.26674 0.00006 -0.00038 0.01637 0.01600 2.28274 D59 -1.96329 0.00011 -0.00027 0.01695 0.01668 -1.94661 Item Value Threshold Converged? Maximum Force 0.000454 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.053299 0.001800 NO RMS Displacement 0.013515 0.001200 NO Predicted change in Energy=-1.247013D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.103471 0.011404 0.127668 2 8 0 0.115570 -0.027175 1.546677 3 6 0 1.320859 -0.006196 2.184299 4 6 0 2.558773 0.024077 1.540004 5 6 0 3.725144 0.040219 2.295959 6 6 0 3.699946 0.030333 3.689482 7 6 0 2.451888 0.004435 4.314250 8 6 0 1.276366 -0.016521 3.577761 9 1 0 0.311003 -0.036701 4.067873 10 1 0 2.375846 0.002493 5.394258 11 6 0 5.022503 0.056981 4.430407 12 6 0 4.911058 -0.106533 5.947091 13 6 0 6.254915 -0.165490 6.653544 14 6 0 6.235925 -0.555202 8.113575 15 1 0 7.222158 -0.413372 8.551029 16 1 0 5.493428 0.031286 8.661124 17 1 0 5.944673 -1.605710 8.208489 18 8 0 7.297210 0.087911 6.082718 19 1 0 4.355793 0.735078 6.379023 20 1 0 4.350053 -1.010614 6.207027 21 8 0 5.680797 1.284404 4.103140 22 1 0 6.575031 1.210995 4.468407 23 1 0 5.633222 -0.775954 4.054281 24 1 0 4.681079 0.075348 1.786548 25 1 0 2.626988 0.035081 0.461203 26 1 0 -0.944928 -0.014148 -0.161955 27 1 0 0.561340 0.930382 -0.250730 28 1 0 0.618250 -0.854554 -0.299805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419585 0.000000 3 C 2.389994 1.363716 0.000000 4 C 2.832553 2.443749 1.395874 0.000000 5 C 4.221236 3.687138 2.407324 1.390018 0.000000 6 C 5.061769 4.176442 2.815487 2.433633 1.393786 7 C 4.800269 3.621994 2.411645 2.776374 2.386621 8 C 3.644119 2.339415 1.394211 2.408042 2.764552 9 H 3.945960 2.528777 2.137427 3.383236 3.847331 10 H 5.735916 4.462466 3.378892 3.858653 3.379569 11 C 6.535481 5.692185 4.330262 3.798089 2.497857 12 C 7.549336 6.508966 5.201750 4.997271 3.841704 13 C 8.969872 7.986913 6.659162 6.312345 5.042876 14 C 10.084778 8.992314 7.721114 7.554393 6.364213 15 H 11.036718 9.985673 8.690591 8.431666 7.180581 16 H 10.093161 8.918527 7.704610 7.702117 6.606227 17 H 10.101206 8.991660 7.760733 7.654360 6.526362 18 O 9.339076 8.494990 7.136057 6.564534 5.205907 19 H 7.595089 6.473954 5.230299 5.210653 4.189506 20 H 7.485759 6.373136 5.134902 5.104937 4.097709 21 O 6.966453 6.263185 4.935247 4.231445 2.939129 22 H 7.884296 7.196819 5.857049 5.110249 3.769894 23 H 6.827618 6.106818 4.762965 4.051404 2.720036 24 H 4.869339 4.572955 3.384661 2.137193 1.083764 25 H 2.545573 2.736668 2.162576 1.081012 2.138294 26 H 1.087968 2.011032 3.261711 3.895388 5.277677 27 H 1.094234 2.084777 2.717243 2.831581 4.157844 28 H 1.094356 2.084884 2.717378 2.814697 4.146251 6 7 8 9 10 6 C 0.000000 7 C 1.395942 0.000000 8 C 2.426606 1.387338 0.000000 9 H 3.410661 2.155408 1.082840 0.000000 10 H 2.158768 1.082683 2.123412 2.454467 0.000000 11 C 1.516192 2.573774 3.842649 4.726356 2.817228 12 C 2.565604 2.953980 4.339678 4.969591 2.597077 13 C 3.918147 4.468130 5.853937 6.483238 4.081813 14 C 5.132898 5.391382 6.742478 7.193139 4.754569 15 H 6.019758 6.393773 7.761657 8.246492 5.798697 16 H 5.285244 5.305375 6.605034 6.925324 4.515813 17 H 5.304419 5.473318 6.764780 7.165524 4.821073 18 O 4.321019 5.158642 6.521984 7.272016 4.970020 19 H 2.856647 2.902065 4.230229 4.722010 2.329514 20 H 2.800758 2.866350 4.165191 4.673159 2.363149 21 O 2.380668 3.479762 4.622493 5.530032 3.772663 22 H 3.204185 4.298820 5.511433 6.399627 4.466636 23 H 2.126202 3.285951 4.448146 5.373332 3.607218 24 H 2.141449 3.370993 3.848240 4.930980 4.281936 25 H 3.401918 3.857145 3.397025 4.286842 4.939551 26 H 6.034103 5.619174 4.349671 4.412406 6.472968 27 H 5.117246 5.026986 4.008145 4.432635 6.001607 28 H 5.118035 5.038809 4.021310 4.454200 6.020467 11 12 13 14 15 11 C 0.000000 12 C 1.529538 0.000000 13 C 2.551601 1.519376 0.000000 14 C 3.925925 2.578804 1.511267 0.000000 15 H 4.694596 3.495114 2.144167 1.088180 0.000000 16 H 4.256924 2.779231 2.156146 1.093198 1.788393 17 H 4.229520 2.903414 2.142041 1.094259 1.780721 18 O 2.811650 2.397900 1.215085 2.379980 2.519817 19 H 2.168276 1.096902 2.119682 2.865029 3.775261 20 H 2.179065 1.095288 2.131223 2.720080 3.755000 21 O 1.430742 2.434617 2.989375 4.447012 5.004194 22 H 1.934822 2.586734 2.602308 4.064689 4.441300 23 H 1.099195 2.133630 2.741411 4.109726 4.782982 24 H 2.665877 4.170862 5.120802 6.545717 7.242522 25 H 4.636114 5.944073 7.179636 8.481254 9.314611 26 H 7.530278 8.462952 9.915224 10.970041 11.948923 27 H 6.525170 7.642527 9.015915 10.216138 11.119493 28 H 6.527117 7.616525 8.977520 10.120912 11.051855 16 17 18 19 20 16 H 0.000000 17 H 1.757344 0.000000 18 O 3.147224 3.035887 0.000000 19 H 2.645283 3.369092 3.026311 0.000000 20 H 2.900940 2.627318 3.147689 1.754154 0.000000 21 O 4.730818 5.027553 2.821899 2.690175 3.385902 22 H 4.487812 4.724341 2.094960 2.966812 3.592892 23 H 4.679122 4.247699 2.762186 3.052781 2.517122 24 H 6.922547 6.757511 5.030047 4.651009 4.563938 25 H 8.686496 8.586016 7.308570 6.204785 6.089083 26 H 10.922510 10.957373 10.341141 8.452418 8.342285 27 H 10.225214 10.342651 9.284086 7.641311 7.734626 28 H 10.239645 10.066086 9.286191 7.816835 7.502638 21 22 23 24 25 21 O 0.000000 22 H 0.968743 0.000000 23 H 2.061486 2.237514 0.000000 24 H 2.797830 3.474063 2.602673 0.000000 25 H 4.914292 5.746956 4.754517 2.444882 0.000000 26 H 7.986082 8.915773 7.850417 5.954546 3.626201 27 H 6.729811 7.649410 6.867946 4.674808 2.361210 28 H 7.042049 7.904782 6.641851 4.660919 2.324997 26 27 28 26 H 0.000000 27 H 1.780129 0.000000 28 H 1.780115 1.786517 0.000000 Stoichiometry C11H14O3 Framework group C1[X(C11H14O3)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.194125 0.225560 0.149314 2 8 0 4.196838 -0.759118 -0.076626 3 6 0 2.888118 -0.380975 -0.013526 4 6 0 2.448828 0.909732 0.285744 5 6 0 1.085576 1.178367 0.324858 6 6 0 0.133086 0.193347 0.069642 7 6 0 0.593296 -1.089588 -0.231917 8 6 0 1.949510 -1.379105 -0.271549 9 1 0 2.300702 -2.376235 -0.505941 10 1 0 -0.104294 -1.889759 -0.444751 11 6 0 -1.331669 0.580601 0.127654 12 6 0 -2.309564 -0.586643 -0.016396 13 6 0 -3.766443 -0.182616 0.134497 14 6 0 -4.773465 -1.304948 0.235514 15 1 0 -5.784401 -0.905815 0.182245 16 1 0 -4.616191 -2.038820 -0.559330 17 1 0 -4.640969 -1.831494 1.185565 18 8 0 -4.114319 0.981029 0.171185 19 1 0 -2.203598 -1.049764 -1.005074 20 1 0 -2.096977 -1.373062 0.715730 21 8 0 -1.563977 1.560663 -0.888483 22 1 0 -2.460756 1.893553 -0.735396 23 1 0 -1.516205 1.044717 1.106822 24 1 0 0.754739 2.186252 0.546804 25 1 0 3.151284 1.706052 0.488265 26 1 0 6.147869 -0.288801 0.051950 27 1 0 5.138191 1.028089 -0.592419 28 1 0 5.113866 0.652110 1.153918 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3042965 0.2647603 0.2434441 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 490 symmetry adapted cartesian basis functions of A symmetry. There are 462 symmetry adapted basis functions of A symmetry. 462 basis functions, 700 primitive gaussians, 490 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 856.1315618250 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 462 RedAO= T EigKep= 2.20D-06 NBF= 462 NBsUse= 460 1.00D-06 EigRej= 8.61D-07 NBFU= 460 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385083/Gau-70316.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000517 0.000008 -0.000025 Ang= 0.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -653.462621240 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000155067 -0.000187742 -0.000295653 2 8 -0.000505525 0.000021997 -0.000205285 3 6 0.000382971 0.000141192 0.000401228 4 6 0.000092962 0.000060379 -0.000099646 5 6 0.000024415 -0.000063333 0.000100221 6 6 0.000065896 -0.000066126 -0.000169671 7 6 -0.000196603 -0.000024204 0.000067033 8 6 0.000149583 -0.000011492 0.000130653 9 1 -0.000026235 0.000017086 0.000005461 10 1 -0.000011396 0.000024658 -0.000054587 11 6 0.000041683 -0.000134223 0.000180446 12 6 -0.000003172 -0.000072992 0.000007581 13 6 -0.000122068 0.000174655 -0.000085627 14 6 -0.000087563 0.000151329 0.000154747 15 1 0.000046105 -0.000062372 0.000041555 16 1 0.000048178 -0.000042422 -0.000037002 17 1 0.000075028 -0.000061524 -0.000054519 18 8 0.000226271 -0.000033415 -0.000037033 19 1 0.000086692 -0.000054135 -0.000077878 20 1 -0.000097448 -0.000042400 -0.000029040 21 8 -0.000044181 0.000147261 -0.000146557 22 1 0.000028338 -0.000058555 0.000165256 23 1 -0.000059169 0.000123339 0.000078056 24 1 0.000035104 -0.000016024 -0.000037341 25 1 0.000010849 0.000044706 0.000032122 26 1 0.000009321 -0.000006280 -0.000034505 27 1 0.000105761 0.000013297 0.000062525 28 1 -0.000120730 0.000017340 -0.000062541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000505525 RMS 0.000126804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000842217 RMS 0.000118048 Search for a local minimum. Step number 10 out of a maximum of 144 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 8 9 10 DE= -6.63D-06 DEPred=-1.25D-05 R= 5.32D-01 TightC=F SS= 1.41D+00 RLast= 7.63D-02 DXNew= 1.0091D+00 2.2877D-01 Trust test= 5.32D-01 RLast= 7.63D-02 DXMaxT set to 6.00D-01 ITU= 1 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00080 0.00237 0.00264 0.00345 0.00369 Eigenvalues --- 0.00703 0.01133 0.01338 0.01520 0.01749 Eigenvalues --- 0.01765 0.01765 0.01765 0.01770 0.01781 Eigenvalues --- 0.01817 0.02959 0.03882 0.04380 0.05136 Eigenvalues --- 0.05570 0.06549 0.07133 0.08109 0.09424 Eigenvalues --- 0.09688 0.10271 0.13180 0.15547 0.15875 Eigenvalues --- 0.15896 0.15998 0.16000 0.16000 0.16041 Eigenvalues --- 0.16063 0.16185 0.16236 0.16485 0.18679 Eigenvalues --- 0.21624 0.21927 0.23068 0.23446 0.23909 Eigenvalues --- 0.24779 0.25362 0.26049 0.27009 0.27760 Eigenvalues --- 0.28503 0.28740 0.29122 0.32288 0.32352 Eigenvalues --- 0.34098 0.34513 0.34776 0.34784 0.34802 Eigenvalues --- 0.34810 0.34813 0.34813 0.34813 0.34816 Eigenvalues --- 0.34818 0.34866 0.34980 0.35870 0.38204 Eigenvalues --- 0.39136 0.40936 0.41381 0.41733 0.42030 Eigenvalues --- 0.45542 0.49781 0.74247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 RFO step: Lambda=-2.46126253D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.08849 0.51174 -0.63195 -0.04196 0.07368 Iteration 1 RMS(Cart)= 0.01137778 RMS(Int)= 0.00006842 Iteration 2 RMS(Cart)= 0.00008009 RMS(Int)= 0.00001881 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68263 0.00033 -0.00016 0.00038 0.00023 2.68285 R2 2.05596 0.00000 0.00020 -0.00019 0.00001 2.05597 R3 2.06780 0.00003 0.00006 -0.00004 0.00002 2.06783 R4 2.06803 -0.00005 0.00005 -0.00008 -0.00003 2.06800 R5 2.57705 0.00084 -0.00193 0.00248 0.00055 2.57760 R6 2.63782 0.00016 -0.00091 0.00106 0.00015 2.63797 R7 2.63468 0.00014 0.00074 -0.00058 0.00016 2.63484 R8 2.62675 0.00010 0.00044 -0.00037 0.00007 2.62682 R9 2.04282 -0.00003 0.00094 -0.00096 -0.00003 2.04279 R10 2.63387 -0.00000 0.00115 -0.00117 -0.00003 2.63385 R11 2.04802 0.00005 0.00011 -0.00002 0.00009 2.04810 R12 2.63795 0.00017 0.00137 -0.00121 0.00015 2.63810 R13 2.86519 0.00020 0.00151 -0.00158 -0.00007 2.86511 R14 2.62169 -0.00001 0.00076 -0.00078 -0.00002 2.62167 R15 2.04598 -0.00005 -0.00012 0.00010 -0.00003 2.04595 R16 2.04627 0.00003 0.00002 -0.00000 0.00002 2.04629 R17 2.89041 -0.00013 0.00068 -0.00108 -0.00041 2.89000 R18 2.70371 0.00007 0.00069 -0.00042 0.00027 2.70398 R19 2.07718 -0.00015 0.00053 -0.00074 -0.00022 2.07696 R20 2.87121 0.00015 0.00028 -0.00038 -0.00010 2.87110 R21 2.07284 -0.00012 0.00013 -0.00035 -0.00022 2.07263 R22 2.06979 0.00008 -0.00048 0.00078 0.00030 2.07009 R23 2.85588 0.00010 0.00068 -0.00052 0.00016 2.85604 R24 2.29618 0.00020 0.00056 -0.00053 0.00002 2.29620 R25 2.05636 0.00005 -0.00010 0.00014 0.00004 2.05640 R26 2.06584 -0.00007 0.00001 -0.00021 -0.00020 2.06564 R27 2.06785 0.00003 0.00017 -0.00003 0.00014 2.06799 R28 1.83066 0.00009 0.00088 -0.00095 -0.00008 1.83058 A1 1.84801 0.00005 0.00159 -0.00147 0.00013 1.84813 A2 1.94435 -0.00015 -0.00085 0.00064 -0.00021 1.94414 A3 1.94437 0.00014 -0.00073 0.00094 0.00021 1.94458 A4 1.90804 0.00005 0.00028 -0.00022 0.00006 1.90810 A5 1.90786 -0.00009 0.00022 -0.00040 -0.00018 1.90768 A6 1.90991 -0.00000 -0.00042 0.00042 -0.00001 1.90990 A7 2.06518 0.00038 -0.00535 0.00584 0.00049 2.06567 A8 2.17527 0.00005 -0.00363 0.00372 0.00008 2.17536 A9 2.02527 0.00007 0.00253 -0.00251 0.00002 2.02530 A10 2.08264 -0.00011 0.00110 -0.00121 -0.00011 2.08253 A11 2.08677 0.00003 -0.00039 0.00040 0.00001 2.08677 A12 2.11392 -0.00000 -0.00074 0.00075 0.00001 2.11393 A13 2.08250 -0.00003 0.00113 -0.00114 -0.00002 2.08248 A14 2.12762 0.00005 0.00029 -0.00021 0.00008 2.12769 A15 2.07702 -0.00004 -0.00031 0.00022 -0.00010 2.07692 A16 2.07845 -0.00001 0.00007 -0.00005 0.00002 2.07847 A17 2.05304 -0.00006 -0.00033 0.00027 -0.00006 2.05298 A18 2.06314 -0.00006 -0.00038 0.00050 0.00012 2.06325 A19 2.16699 0.00012 0.00072 -0.00078 -0.00006 2.16692 A20 2.11793 0.00003 -0.00010 0.00013 0.00002 2.11796 A21 2.10515 0.00000 0.00032 -0.00041 -0.00009 2.10505 A22 2.06010 -0.00003 -0.00021 0.00028 0.00007 2.06017 A23 2.09836 0.00007 -0.00056 0.00062 0.00006 2.09842 A24 2.07255 -0.00004 0.00006 -0.00015 -0.00008 2.07247 A25 2.11227 -0.00003 0.00051 -0.00048 0.00002 2.11229 A26 2.00329 0.00031 -0.00040 0.00078 0.00038 2.00367 A27 1.88036 -0.00008 -0.00053 0.00071 0.00018 1.88054 A28 1.87980 -0.00004 0.00068 -0.00050 0.00017 1.87998 A29 1.93056 -0.00014 -0.00020 -0.00020 -0.00040 1.93016 A30 1.87421 -0.00013 0.00034 -0.00050 -0.00016 1.87405 A31 1.89249 0.00007 0.00017 -0.00036 -0.00018 1.89231 A32 1.98314 -0.00020 0.00230 -0.00272 -0.00043 1.98271 A33 1.92338 0.00003 0.00125 -0.00034 0.00089 1.92428 A34 1.94002 0.00001 -0.00235 0.00207 -0.00027 1.93974 A35 1.86964 0.00004 0.00074 -0.00035 0.00037 1.87001 A36 1.88668 0.00015 -0.00213 0.00178 -0.00035 1.88632 A37 1.85520 -0.00001 0.00017 -0.00036 -0.00018 1.85502 A38 2.03543 0.00006 -0.00056 0.00068 -0.00001 2.03542 A39 2.13197 0.00007 0.00035 -0.00026 -0.00003 2.13194 A40 2.11579 -0.00013 0.00058 -0.00042 0.00004 2.11583 A41 1.92131 0.00006 -0.00050 0.00044 -0.00006 1.92125 A42 1.93272 0.00003 0.00110 -0.00011 0.00098 1.93371 A43 1.91209 -0.00011 0.00009 -0.00091 -0.00081 1.91127 A44 1.92228 0.00000 0.00011 0.00036 0.00047 1.92275 A45 1.90867 -0.00005 -0.00026 -0.00055 -0.00081 1.90787 A46 1.86588 0.00006 -0.00055 0.00075 0.00020 1.86608 A47 1.84779 -0.00019 0.00642 -0.00656 -0.00014 1.84764 D1 3.14157 0.00010 0.00155 0.00576 0.00731 -3.13431 D2 -1.06899 0.00012 0.00240 0.00495 0.00734 -1.06165 D3 1.06915 0.00011 0.00072 0.00661 0.00733 1.07648 D4 -0.02345 0.00016 0.00355 0.00723 0.01078 -0.01266 D5 3.11817 0.00019 0.00399 0.00724 0.01122 3.12940 D6 -3.13892 0.00003 0.00004 0.00050 0.00054 -3.13838 D7 0.00252 0.00004 -0.00042 0.00098 0.00056 0.00308 D8 0.00264 0.00001 -0.00040 0.00049 0.00009 0.00273 D9 -3.13911 0.00002 -0.00087 0.00097 0.00011 -3.13900 D10 -3.14054 -0.00004 -0.00066 0.00011 -0.00054 -3.14108 D11 -0.00355 -0.00003 0.00045 -0.00086 -0.00041 -0.00395 D12 0.00108 -0.00002 -0.00025 0.00012 -0.00013 0.00095 D13 3.13807 -0.00001 0.00086 -0.00085 0.00001 3.13808 D14 -0.00276 -0.00000 0.00160 -0.00167 -0.00007 -0.00283 D15 -3.12931 0.00000 -0.00187 0.00171 -0.00016 -3.12947 D16 3.13898 -0.00001 0.00206 -0.00215 -0.00009 3.13889 D17 0.01243 -0.00001 -0.00142 0.00124 -0.00018 0.01225 D18 -0.00087 0.00001 -0.00207 0.00215 0.00008 -0.00078 D19 -3.13594 0.00004 -0.00257 0.00369 0.00111 -3.13482 D20 3.12567 -0.00000 0.00141 -0.00123 0.00018 3.12584 D21 -0.00940 0.00003 0.00090 0.00030 0.00121 -0.00820 D22 0.00468 -0.00001 0.00139 -0.00151 -0.00012 0.00456 D23 -3.13440 0.00002 -0.00091 0.00104 0.00013 -3.13428 D24 3.13933 -0.00005 0.00192 -0.00314 -0.00122 3.13811 D25 0.00024 -0.00001 -0.00038 -0.00059 -0.00097 -0.00073 D26 -3.03286 0.00002 0.00679 0.00419 0.01098 -3.02188 D27 1.09145 0.00005 0.00773 0.00337 0.01110 1.10255 D28 -0.94674 0.00003 0.00745 0.00368 0.01113 -0.93561 D29 0.11572 0.00005 0.00625 0.00583 0.01208 0.12780 D30 -2.04316 0.00008 0.00719 0.00501 0.01220 -2.03095 D31 2.20184 0.00006 0.00691 0.00532 0.01223 2.21407 D32 -0.00485 0.00002 -0.00026 0.00041 0.00015 -0.00471 D33 3.14145 0.00001 -0.00140 0.00141 0.00001 3.14146 D34 3.13429 -0.00001 0.00198 -0.00207 -0.00009 3.13420 D35 -0.00259 -0.00002 0.00085 -0.00108 -0.00023 -0.00282 D36 3.07687 0.00006 -0.00422 0.00469 0.00046 3.07733 D37 -1.10803 -0.00000 -0.00086 0.00215 0.00129 -1.10674 D38 0.94411 0.00001 -0.00131 0.00276 0.00145 0.94557 D39 -1.07441 0.00007 -0.00537 0.00604 0.00067 -1.07374 D40 1.02388 0.00001 -0.00201 0.00350 0.00149 1.02537 D41 3.07602 0.00002 -0.00245 0.00412 0.00166 3.07768 D42 0.98764 0.00000 -0.00507 0.00520 0.00012 0.98776 D43 3.08593 -0.00006 -0.00171 0.00266 0.00095 3.08688 D44 -1.14511 -0.00005 -0.00216 0.00327 0.00111 -1.14400 D45 -2.98404 0.00003 -0.00992 0.00853 -0.00139 -2.98543 D46 1.09672 -0.00021 -0.00892 0.00719 -0.00173 1.09499 D47 -0.95413 -0.00002 -0.00931 0.00812 -0.00119 -0.95532 D48 -2.96898 0.00002 -0.00700 0.00657 -0.00042 -2.96940 D49 0.17440 -0.00002 -0.00622 0.00377 -0.00245 0.17195 D50 1.18581 0.00008 -0.01051 0.00898 -0.00154 1.18427 D51 -1.95400 0.00004 -0.00973 0.00617 -0.00356 -1.95757 D52 -0.80697 0.00000 -0.01004 0.00871 -0.00134 -0.80831 D53 2.33641 -0.00004 -0.00926 0.00590 -0.00336 2.33304 D54 -2.98695 -0.00006 0.00631 -0.00191 0.00440 -2.98254 D55 -0.85709 0.00001 0.00685 -0.00123 0.00561 -0.85147 D56 1.19675 0.00003 0.00688 -0.00094 0.00595 1.20270 D57 0.15288 -0.00002 0.00554 0.00087 0.00641 0.15929 D58 2.28274 0.00005 0.00608 0.00155 0.00762 2.29036 D59 -1.94661 0.00007 0.00611 0.00185 0.00796 -1.93865 Item Value Threshold Converged? Maximum Force 0.000842 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.046612 0.001800 NO RMS Displacement 0.011378 0.001200 NO Predicted change in Energy=-8.650629D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.103642 0.000299 0.126372 2 8 0 0.115381 -0.018648 1.545902 3 6 0 1.320721 0.001593 2.184076 4 6 0 2.559107 0.025443 1.540248 5 6 0 3.725195 0.040814 2.296725 6 6 0 3.699409 0.036491 3.690252 7 6 0 2.450915 0.016953 4.314561 8 6 0 1.275664 -0.003081 3.577637 9 1 0 0.310009 -0.018308 4.067370 10 1 0 2.374470 0.019617 5.394525 11 6 0 5.021595 0.063293 4.431754 12 6 0 4.910782 -0.109049 5.947290 13 6 0 6.255113 -0.166799 6.652827 14 6 0 6.238170 -0.564163 8.110908 15 1 0 7.222991 -0.416804 8.549762 16 1 0 5.490187 0.012207 8.661516 17 1 0 5.956574 -1.617948 8.199240 18 8 0 7.296420 0.091335 6.082295 19 1 0 4.351792 0.727137 6.384628 20 1 0 4.353934 -1.017389 6.201930 21 8 0 5.676171 1.294811 4.111875 22 1 0 6.570002 1.222514 4.478238 23 1 0 5.635294 -0.765280 4.051206 24 1 0 4.681472 0.070784 1.787531 25 1 0 2.627889 0.032067 0.461462 26 1 0 -0.945039 -0.013287 -0.163054 27 1 0 0.575498 0.906876 -0.264580 28 1 0 0.605003 -0.879221 -0.289151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419705 0.000000 3 C 2.390697 1.364009 0.000000 4 C 2.833547 2.444130 1.395952 0.000000 5 C 4.222289 3.687550 2.407430 1.390056 0.000000 6 C 5.062814 4.176904 2.815659 2.433706 1.393771 7 C 4.801135 3.622356 2.411750 2.776435 2.386633 8 C 3.644843 2.339753 1.394297 2.408110 2.764573 9 H 3.946441 2.528969 2.137459 3.383298 3.847360 10 H 5.736764 4.462829 3.379007 3.858701 3.379537 11 C 6.536554 5.692608 4.330396 3.798169 2.497900 12 C 7.550075 6.509705 5.202168 4.997047 3.841184 13 C 8.970124 7.987424 6.659302 6.311567 5.041747 14 C 10.084833 8.993633 7.721963 7.553589 6.362842 15 H 11.036874 9.986526 8.691018 8.430936 7.179447 16 H 10.092755 8.917480 7.703362 7.700900 6.605042 17 H 10.101819 8.996900 7.765065 7.654129 6.524586 18 O 9.339023 8.494602 7.135344 6.563281 5.204492 19 H 7.598740 6.474306 5.230530 5.212880 4.192209 20 H 7.484189 6.375062 5.136327 5.102958 4.094598 21 O 6.972308 6.263527 4.935460 4.235640 2.945095 22 H 7.889636 7.197305 5.857369 5.113907 3.774697 23 H 6.825658 6.107654 4.763381 4.048837 2.715966 24 H 4.870415 4.573354 3.384771 2.137203 1.083809 25 H 2.546590 2.737020 2.162641 1.080997 2.138305 26 H 1.087972 2.011231 3.262348 3.896380 5.278686 27 H 1.094246 2.084742 2.714925 2.822948 4.151017 28 H 1.094339 2.085123 2.721202 2.825534 4.155577 6 7 8 9 10 6 C 0.000000 7 C 1.396023 0.000000 8 C 2.426682 1.387326 0.000000 9 H 3.410756 2.155418 1.082848 0.000000 10 H 2.158772 1.082669 2.123433 2.454542 0.000000 11 C 1.516153 2.573767 3.842645 4.726360 2.817109 12 C 2.565703 2.955101 4.340572 4.970860 2.599036 13 C 3.917883 4.469135 5.854785 6.484666 4.083805 14 C 5.133059 5.393815 6.744763 7.196614 4.758962 15 H 6.019630 6.395137 7.762982 8.248634 5.801219 16 H 5.284028 5.304075 6.603655 6.923970 4.514530 17 H 5.306877 5.482087 6.773325 7.177388 4.835237 18 O 4.320112 5.158423 6.521635 7.271993 4.970288 19 H 2.856967 2.898771 4.227882 4.718198 2.321787 20 H 2.801356 2.872892 4.170310 4.680581 2.376040 21 O 2.380908 3.475094 4.618917 5.524669 3.764644 22 H 3.204353 4.295002 5.508464 6.394995 4.459712 23 H 2.126212 3.289606 4.451021 5.377443 3.612968 24 H 2.141488 3.371077 3.848307 4.931054 4.281972 25 H 3.401949 3.857191 3.397101 4.286920 4.939583 26 H 6.035009 5.619828 4.350218 4.412671 6.473554 27 H 5.114400 5.027692 4.010099 4.437595 6.004082 28 H 5.123429 5.040306 4.021127 4.450559 6.020224 11 12 13 14 15 11 C 0.000000 12 C 1.529323 0.000000 13 C 2.551014 1.519323 0.000000 14 C 3.925548 2.578823 1.511352 0.000000 15 H 4.694105 3.494836 2.144213 1.088200 0.000000 16 H 4.255946 2.778028 2.156846 1.093092 1.788616 17 H 4.230213 2.905467 2.141576 1.094331 1.780287 18 O 2.810676 2.397842 1.215097 2.380093 2.520315 19 H 2.168650 1.096787 2.119831 2.864598 3.773617 20 H 2.178799 1.095447 2.131030 2.720286 3.755596 21 O 1.430884 2.434213 2.987962 4.445660 5.001712 22 H 1.934818 2.585378 2.599651 4.061849 4.437461 23 H 1.099079 2.133235 2.740581 4.109147 4.783223 24 H 2.666019 4.169954 5.118975 6.543055 7.240499 25 H 4.636165 5.943553 7.178391 8.479601 9.313272 26 H 7.531192 8.463812 9.915745 10.970889 11.949590 27 H 6.521884 7.642913 9.014507 10.216585 11.119079 28 H 6.533113 7.617486 8.978995 10.118934 11.051605 16 17 18 19 20 16 H 0.000000 17 H 1.757447 0.000000 18 O 3.149781 3.032868 0.000000 19 H 2.644104 3.371582 3.027620 0.000000 20 H 2.898396 2.630280 3.146713 1.754068 0.000000 21 O 4.730634 5.026862 2.820659 2.691030 3.385692 22 H 4.486720 4.721268 2.092904 2.966509 3.591551 23 H 4.677660 4.246934 2.760153 3.052793 2.516159 24 H 6.921642 6.751868 5.028257 4.655405 4.558325 25 H 8.685277 8.583467 7.307014 6.207968 6.085521 26 H 10.921805 10.960619 10.341033 8.454395 8.342683 27 H 10.228871 10.342484 9.280017 7.648835 7.732732 28 H 10.235923 10.061701 9.290444 7.820368 7.497181 21 22 23 24 25 21 O 0.000000 22 H 0.968701 0.000000 23 H 2.061389 2.237713 0.000000 24 H 2.808957 3.483236 2.594804 0.000000 25 H 4.920575 5.752556 4.750422 2.444823 0.000000 26 H 7.989153 8.918780 7.850240 5.955625 3.627381 27 H 6.732067 7.650361 6.857380 4.665751 2.346218 28 H 7.057775 7.920006 6.644961 4.672549 2.342207 26 27 28 26 H 0.000000 27 H 1.780179 0.000000 28 H 1.779992 1.786509 0.000000 Stoichiometry C11H14O3 Framework group C1[X(C11H14O3)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.194761 0.223444 0.164224 2 8 0 4.197569 -0.756885 -0.080982 3 6 0 2.888425 -0.379201 -0.017606 4 6 0 2.448404 0.909948 0.287614 5 6 0 1.084989 1.177911 0.326986 6 6 0 0.132982 0.193905 0.066190 7 6 0 0.593892 -1.087470 -0.241250 8 6 0 1.950218 -1.376345 -0.281304 9 1 0 2.301936 -2.372213 -0.520267 10 1 0 -0.103324 -1.886716 -0.458662 11 6 0 -1.331900 0.580629 0.123503 12 6 0 -2.309566 -0.587577 -0.011761 13 6 0 -3.766148 -0.182200 0.137834 14 6 0 -4.773439 -1.303654 0.246873 15 1 0 -5.784249 -0.905012 0.187475 16 1 0 -4.614318 -2.046000 -0.539545 17 1 0 -4.643564 -1.819826 1.203042 18 8 0 -4.113421 0.981785 0.169499 19 1 0 -2.204546 -1.058449 -0.996745 20 1 0 -2.096523 -1.368508 0.726319 21 8 0 -1.566363 1.553976 -0.898775 22 1 0 -2.463622 1.886177 -0.747282 23 1 0 -1.515649 1.051047 1.099679 24 1 0 0.753704 2.184625 0.553745 25 1 0 3.150393 1.705530 0.494531 26 1 0 6.148687 -0.288300 0.055473 27 1 0 5.137617 1.040924 -0.560921 28 1 0 5.115463 0.629367 1.177396 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3042654 0.2646419 0.2434935 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 490 symmetry adapted cartesian basis functions of A symmetry. There are 462 symmetry adapted basis functions of A symmetry. 462 basis functions, 700 primitive gaussians, 490 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 856.0960374602 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 462 RedAO= T EigKep= 2.22D-06 NBF= 462 NBsUse= 460 1.00D-06 EigRej= 8.76D-07 NBFU= 460 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385083/Gau-70316.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000334 -0.000014 -0.000049 Ang= 0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -653.462629842 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075496 0.000004204 -0.000218120 2 8 -0.000363049 -0.000009478 -0.000117585 3 6 0.000319024 0.000010258 0.000277828 4 6 0.000014081 0.000021966 -0.000084499 5 6 0.000019784 -0.000041187 0.000117297 6 6 0.000040966 -0.000095223 -0.000150095 7 6 -0.000152096 0.000049262 0.000024907 8 6 0.000116318 0.000023743 0.000080246 9 1 -0.000019909 0.000001162 0.000007969 10 1 -0.000006896 0.000008502 -0.000033216 11 6 0.000071111 -0.000000237 0.000115414 12 6 -0.000060337 -0.000223693 0.000073741 13 6 -0.000123634 0.000027154 -0.000046569 14 6 -0.000011788 0.000103025 0.000112985 15 1 0.000036071 -0.000034643 0.000047145 16 1 0.000030566 -0.000012850 -0.000033274 17 1 0.000054495 -0.000034209 -0.000059341 18 8 0.000220120 0.000026986 0.000038083 19 1 0.000093816 0.000007446 -0.000078065 20 1 -0.000093995 0.000015624 -0.000034740 21 8 -0.000171468 0.000180703 -0.000193537 22 1 0.000091113 -0.000077434 0.000141085 23 1 -0.000064488 0.000075223 0.000037234 24 1 0.000025700 -0.000023140 -0.000039800 25 1 -0.000000078 -0.000001615 0.000011301 26 1 0.000007859 0.000000544 -0.000005910 27 1 0.000000626 -0.000001780 0.000004606 28 1 0.000001583 -0.000000312 0.000004907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000363049 RMS 0.000100063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000534914 RMS 0.000076901 Search for a local minimum. Step number 11 out of a maximum of 144 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 8 9 10 11 DE= -8.60D-06 DEPred=-8.65D-06 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 3.91D-02 DXNew= 1.0091D+00 1.1731D-01 Trust test= 9.94D-01 RLast= 3.91D-02 DXMaxT set to 6.00D-01 ITU= 1 1 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00044 0.00239 0.00255 0.00369 0.00386 Eigenvalues --- 0.01109 0.01131 0.01367 0.01552 0.01745 Eigenvalues --- 0.01765 0.01765 0.01766 0.01770 0.01790 Eigenvalues --- 0.01909 0.03087 0.04239 0.04486 0.05184 Eigenvalues --- 0.05546 0.06630 0.07133 0.08103 0.09501 Eigenvalues --- 0.09692 0.10272 0.13129 0.15747 0.15878 Eigenvalues --- 0.15979 0.15999 0.16000 0.16039 0.16068 Eigenvalues --- 0.16095 0.16214 0.16455 0.16573 0.19020 Eigenvalues --- 0.21198 0.21927 0.23020 0.23426 0.23849 Eigenvalues --- 0.24871 0.25306 0.25972 0.27237 0.27788 Eigenvalues --- 0.28514 0.28741 0.28912 0.32310 0.32401 Eigenvalues --- 0.34327 0.34462 0.34779 0.34795 0.34802 Eigenvalues --- 0.34810 0.34813 0.34813 0.34815 0.34816 Eigenvalues --- 0.34846 0.34877 0.35004 0.35994 0.38224 Eigenvalues --- 0.38936 0.41260 0.41678 0.41739 0.43002 Eigenvalues --- 0.44813 0.47973 0.74327 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 RFO step: Lambda=-3.16257968D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.77129 -1.01052 0.14449 -0.84928 -0.14872 RFO-DIIS coefs: 0.09274 Iteration 1 RMS(Cart)= 0.03798429 RMS(Int)= 0.00041451 Iteration 2 RMS(Cart)= 0.00059369 RMS(Int)= 0.00006512 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00006512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68285 0.00021 -0.00053 0.00092 0.00039 2.68324 R2 2.05597 -0.00001 0.00032 -0.00027 0.00005 2.05602 R3 2.06783 -0.00000 0.00011 -0.00010 0.00001 2.06783 R4 2.06800 -0.00000 0.00004 -0.00004 0.00000 2.06800 R5 2.57760 0.00053 -0.00332 0.00399 0.00068 2.57828 R6 2.63797 0.00006 -0.00105 0.00126 0.00020 2.63817 R7 2.63484 0.00007 0.00148 -0.00081 0.00067 2.63551 R8 2.62682 0.00006 0.00059 -0.00034 0.00025 2.62708 R9 2.04279 -0.00001 0.00119 -0.00112 0.00007 2.04286 R10 2.63385 -0.00002 0.00136 -0.00138 -0.00002 2.63382 R11 2.04810 0.00004 0.00038 -0.00001 0.00036 2.04847 R12 2.63810 0.00011 0.00198 -0.00133 0.00066 2.63876 R13 2.86511 0.00012 0.00095 -0.00137 -0.00042 2.86469 R14 2.62167 -0.00004 0.00085 -0.00097 -0.00012 2.62155 R15 2.04595 -0.00003 -0.00012 0.00007 -0.00005 2.04589 R16 2.04629 0.00002 -0.00004 0.00008 0.00003 2.04632 R17 2.89000 0.00002 -0.00049 -0.00088 -0.00136 2.88864 R18 2.70398 0.00006 0.00156 -0.00046 0.00110 2.70508 R19 2.07696 -0.00011 0.00033 -0.00098 -0.00065 2.07631 R20 2.87110 0.00021 -0.00072 0.00024 -0.00047 2.87063 R21 2.07263 -0.00007 -0.00047 -0.00031 -0.00078 2.07184 R22 2.07009 0.00003 0.00047 0.00061 0.00109 2.07118 R23 2.85604 0.00006 0.00127 -0.00060 0.00067 2.85671 R24 2.29620 0.00018 0.00021 -0.00028 -0.00007 2.29613 R25 2.05640 0.00005 -0.00012 0.00024 0.00013 2.05653 R26 2.06564 -0.00005 -0.00065 -0.00012 -0.00077 2.06488 R27 2.06799 0.00001 0.00082 -0.00022 0.00060 2.06859 R28 1.83058 0.00014 0.00014 -0.00051 -0.00037 1.83021 A1 1.84813 0.00001 0.00247 -0.00188 0.00059 1.84873 A2 1.94414 -0.00001 -0.00128 0.00107 -0.00020 1.94393 A3 1.94458 -0.00001 -0.00069 0.00066 -0.00003 1.94455 A4 1.90810 -0.00000 0.00026 -0.00034 -0.00008 1.90802 A5 1.90768 -0.00000 -0.00008 -0.00012 -0.00020 1.90748 A6 1.90990 0.00000 -0.00057 0.00050 -0.00007 1.90983 A7 2.06567 0.00015 -0.00637 0.00676 0.00039 2.06605 A8 2.17536 -0.00002 -0.00444 0.00409 -0.00035 2.17500 A9 2.02530 0.00006 0.00309 -0.00271 0.00038 2.02568 A10 2.08253 -0.00004 0.00135 -0.00138 -0.00003 2.08250 A11 2.08677 0.00000 -0.00068 0.00050 -0.00018 2.08660 A12 2.11393 -0.00000 -0.00086 0.00082 -0.00004 2.11389 A13 2.08248 -0.00000 0.00154 -0.00132 0.00022 2.08270 A14 2.12769 0.00003 0.00072 -0.00036 0.00035 2.12805 A15 2.07692 -0.00004 -0.00074 0.00024 -0.00051 2.07641 A16 2.07847 0.00001 0.00011 0.00007 0.00018 2.07865 A17 2.05298 -0.00003 -0.00059 0.00037 -0.00022 2.05276 A18 2.06325 -0.00005 0.00019 0.00031 0.00050 2.06375 A19 2.16692 0.00008 0.00039 -0.00071 -0.00032 2.16660 A20 2.11796 0.00001 -0.00009 0.00013 0.00004 2.11800 A21 2.10505 0.00000 -0.00005 -0.00033 -0.00038 2.10467 A22 2.06017 -0.00001 0.00015 0.00019 0.00034 2.06051 A23 2.09842 0.00003 -0.00071 0.00074 0.00003 2.09845 A24 2.07247 -0.00002 -0.00022 -0.00007 -0.00029 2.07218 A25 2.11229 -0.00001 0.00094 -0.00068 0.00026 2.11255 A26 2.00367 0.00020 -0.00075 0.00151 0.00076 2.00443 A27 1.88054 -0.00012 0.00010 0.00046 0.00056 1.88110 A28 1.87998 -0.00003 0.00136 -0.00094 0.00042 1.88040 A29 1.93016 -0.00001 -0.00106 -0.00001 -0.00107 1.92908 A30 1.87405 -0.00010 0.00073 -0.00108 -0.00035 1.87370 A31 1.89231 0.00006 -0.00031 -0.00003 -0.00035 1.89196 A32 1.98271 -0.00001 0.00244 -0.00342 -0.00101 1.98170 A33 1.92428 -0.00003 0.00602 -0.00226 0.00374 1.92801 A34 1.93974 -0.00004 -0.00480 0.00319 -0.00161 1.93813 A35 1.87001 -0.00002 0.00278 -0.00147 0.00127 1.87129 A36 1.88632 0.00009 -0.00558 0.00402 -0.00157 1.88475 A37 1.85502 0.00002 -0.00090 0.00008 -0.00080 1.85422 A38 2.03542 0.00005 -0.00103 0.00124 -0.00022 2.03519 A39 2.13194 0.00013 0.00029 -0.00004 -0.00018 2.13176 A40 2.11583 -0.00018 0.00202 -0.00120 0.00039 2.11622 A41 1.92125 0.00007 -0.00134 0.00102 -0.00034 1.92091 A42 1.93371 -0.00000 0.00554 -0.00132 0.00422 1.93793 A43 1.91127 -0.00010 -0.00240 -0.00088 -0.00328 1.90799 A44 1.92275 -0.00000 0.00196 -0.00004 0.00191 1.92466 A45 1.90787 -0.00002 -0.00324 0.00000 -0.00325 1.90461 A46 1.86608 0.00006 -0.00062 0.00122 0.00060 1.86668 A47 1.84764 -0.00018 0.01052 -0.00936 0.00116 1.84880 D1 -3.13431 -0.00000 0.00949 -0.00644 0.00304 -3.13126 D2 -1.06165 0.00000 0.01060 -0.00741 0.00320 -1.05846 D3 1.07648 -0.00000 0.00846 -0.00552 0.00294 1.07942 D4 -0.01266 -0.00000 0.01456 -0.01168 0.00288 -0.00978 D5 3.12940 -0.00000 0.01584 -0.01250 0.00335 3.13275 D6 -3.13838 -0.00000 0.00072 -0.00038 0.00033 -3.13805 D7 0.00308 -0.00000 -0.00037 0.00010 -0.00028 0.00280 D8 0.00273 -0.00000 -0.00060 0.00045 -0.00015 0.00258 D9 -3.13900 -0.00000 -0.00170 0.00093 -0.00076 -3.13976 D10 -3.14108 -0.00000 -0.00135 0.00112 -0.00023 -3.14131 D11 -0.00395 -0.00000 0.00056 -0.00049 0.00006 -0.00389 D12 0.00095 0.00000 -0.00014 0.00035 0.00021 0.00117 D13 3.13808 -0.00000 0.00177 -0.00126 0.00051 3.13858 D14 -0.00283 -0.00000 0.00194 -0.00195 -0.00002 -0.00285 D15 -3.12947 -0.00000 -0.00367 0.00224 -0.00142 -3.13089 D16 3.13889 -0.00000 0.00301 -0.00243 0.00058 3.13948 D17 0.01225 -0.00000 -0.00260 0.00177 -0.00082 0.01143 D18 -0.00078 0.00001 -0.00243 0.00255 0.00012 -0.00066 D19 -3.13482 0.00003 -0.00084 0.00506 0.00422 -3.13060 D20 3.12584 0.00001 0.00317 -0.00165 0.00152 3.12737 D21 -0.00820 0.00003 0.00476 0.00086 0.00563 -0.00257 D22 0.00456 -0.00001 0.00166 -0.00171 -0.00006 0.00450 D23 -3.13428 0.00001 -0.00215 0.00190 -0.00025 -3.13453 D24 3.13811 -0.00004 -0.00004 -0.00438 -0.00442 3.13369 D25 -0.00073 -0.00002 -0.00384 -0.00077 -0.00461 -0.00534 D26 -3.02188 0.00006 0.04182 0.01022 0.05204 -2.96984 D27 1.10255 0.00002 0.04364 0.00884 0.05248 1.15503 D28 -0.93561 0.00003 0.04325 0.00913 0.05237 -0.88324 D29 0.12780 0.00009 0.04352 0.01290 0.05643 0.18423 D30 -2.03095 0.00005 0.04535 0.01152 0.05687 -1.97408 D31 2.21407 0.00006 0.04496 0.01181 0.05676 2.27083 D32 -0.00471 0.00000 -0.00041 0.00030 -0.00011 -0.00481 D33 3.14146 0.00001 -0.00236 0.00195 -0.00041 3.14105 D34 3.13420 -0.00001 0.00330 -0.00322 0.00008 3.13428 D35 -0.00282 -0.00001 0.00135 -0.00157 -0.00022 -0.00304 D36 3.07733 0.00005 -0.01126 0.00842 -0.00285 3.07448 D37 -1.10674 -0.00001 -0.00177 0.00256 0.00080 -1.10594 D38 0.94557 -0.00003 -0.00205 0.00321 0.00116 0.94673 D39 -1.07374 0.00003 -0.01251 0.01012 -0.00239 -1.07614 D40 1.02537 -0.00002 -0.00302 0.00427 0.00126 1.02663 D41 3.07768 -0.00005 -0.00330 0.00492 0.00162 3.07930 D42 0.98776 0.00004 -0.01304 0.00943 -0.00361 0.98415 D43 3.08688 -0.00002 -0.00355 0.00358 0.00004 3.08692 D44 -1.14400 -0.00004 -0.00383 0.00423 0.00040 -1.14360 D45 -2.98543 0.00004 -0.00752 0.00614 -0.00138 -2.98682 D46 1.09499 -0.00012 -0.00593 0.00392 -0.00201 1.09298 D47 -0.95532 -0.00003 -0.00602 0.00525 -0.00077 -0.95609 D48 -2.96940 -0.00001 -0.00704 0.00514 -0.00189 -2.97129 D49 0.17195 -0.00000 -0.02289 0.01593 -0.00696 0.16499 D50 1.18427 0.00006 -0.01809 0.01122 -0.00688 1.17739 D51 -1.95757 0.00006 -0.03394 0.02200 -0.01194 -1.96951 D52 -0.80831 0.00000 -0.01573 0.00990 -0.00582 -0.81413 D53 2.33304 0.00001 -0.03157 0.02068 -0.01089 2.32216 D54 -2.98254 -0.00002 0.01891 0.00262 0.02153 -2.96102 D55 -0.85147 0.00002 0.02417 0.00238 0.02656 -0.82491 D56 1.20270 0.00003 0.02526 0.00254 0.02780 1.23049 D57 0.15929 -0.00002 0.03459 -0.00805 0.02654 0.18583 D58 2.29036 0.00002 0.03986 -0.00830 0.03157 2.32194 D59 -1.93865 0.00003 0.04095 -0.00814 0.03281 -1.90584 Item Value Threshold Converged? Maximum Force 0.000535 0.000450 NO RMS Force 0.000077 0.000300 YES Maximum Displacement 0.148137 0.001800 NO RMS Displacement 0.038010 0.001200 NO Predicted change in Energy=-1.350839D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106265 -0.024679 0.123662 2 8 0 0.115641 -0.004773 1.543401 3 6 0 1.320278 0.015369 2.183667 4 6 0 2.559929 0.006693 1.541662 5 6 0 3.724964 0.025029 2.299941 6 6 0 3.697282 0.055414 3.693095 7 6 0 2.447368 0.067927 4.315517 8 6 0 1.273112 0.045469 3.577198 9 1 0 0.306466 0.054816 4.065162 10 1 0 2.369717 0.098007 5.394950 11 6 0 5.018104 0.088339 4.436322 12 6 0 4.910172 -0.116825 5.947244 13 6 0 6.255877 -0.170859 6.649913 14 6 0 6.245662 -0.596263 8.100492 15 1 0 7.223202 -0.424363 8.546798 16 1 0 5.474466 -0.061857 8.660519 17 1 0 6.005024 -1.662269 8.163588 18 8 0 7.293438 0.106420 6.081623 19 1 0 4.337618 0.698503 6.404906 20 1 0 4.368756 -1.040581 6.181351 21 8 0 5.653440 1.337202 4.143442 22 1 0 6.547573 1.272962 4.510050 23 1 0 5.645736 -0.721545 4.039607 24 1 0 4.682331 0.028231 1.791514 25 1 0 2.630369 -0.014762 0.463138 26 1 0 -0.941932 -0.027691 -0.167919 27 1 0 0.594850 0.862323 -0.290944 28 1 0 0.592653 -0.923979 -0.266550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419910 0.000000 3 C 2.391454 1.364367 0.000000 4 C 2.834109 2.444316 1.396059 0.000000 5 C 4.222989 3.687879 2.407514 1.390190 0.000000 6 C 5.063859 4.177673 2.816047 2.434052 1.393760 7 C 4.802186 3.623101 2.412028 2.776814 2.386763 8 C 3.646006 2.340639 1.394654 2.408487 2.764667 9 H 3.947382 2.529673 2.137614 3.383558 3.847469 10 H 5.738009 4.463839 3.379422 3.859061 3.379512 11 C 6.537428 5.693136 4.330553 3.798466 2.498068 12 C 7.549842 6.511061 5.202819 4.994802 3.837664 13 C 8.968336 7.987900 6.658992 6.307598 5.036483 14 C 10.082099 8.995691 7.722843 7.547611 6.355023 15 H 11.034480 9.987044 8.690645 8.426378 7.173761 16 H 10.084488 8.909188 7.694989 7.692682 6.597368 17 H 10.105318 9.014377 7.779509 7.648792 6.513678 18 O 9.336484 8.492855 7.133091 6.559519 5.200169 19 H 7.607981 6.477184 5.233533 5.223976 4.204718 20 H 7.476395 6.377497 5.137093 5.088748 4.076192 21 O 6.984590 6.263252 4.936015 4.255504 2.973098 22 H 7.900299 7.197455 5.858175 5.129919 3.795925 23 H 6.819530 6.109563 4.764152 4.036368 2.696883 24 H 4.870823 4.573544 3.384871 2.137167 1.084002 25 H 2.546849 2.736955 2.162744 1.081034 2.138589 26 H 1.088000 2.011865 3.263343 3.897035 5.279491 27 H 1.094251 2.084782 2.714273 2.819944 4.148657 28 H 1.094339 2.085282 2.723119 2.829480 4.159190 6 7 8 9 10 6 C 0.000000 7 C 1.396371 0.000000 8 C 2.426959 1.387263 0.000000 9 H 3.411168 2.155530 1.082867 0.000000 10 H 2.158832 1.082640 2.123565 2.455037 0.000000 11 C 1.515929 2.573654 3.842512 4.726353 2.816561 12 C 2.565533 2.960079 4.344153 4.976525 2.608657 13 C 3.916680 4.473384 5.858014 6.490559 4.092610 14 C 5.132648 5.403167 6.752648 7.209843 4.777542 15 H 6.018366 6.399584 7.766675 8.255659 5.810622 16 H 5.277068 5.297094 6.595684 6.916584 4.508765 17 H 5.316147 5.518889 6.807520 7.226273 4.896874 18 O 4.317407 5.158004 6.520750 7.272314 4.971379 19 H 2.859636 2.887251 4.220614 4.705201 2.291994 20 H 2.800625 2.898596 4.188572 4.709602 2.431248 21 O 2.381669 3.452472 4.601791 5.499161 3.726219 22 H 3.205308 4.278041 5.495170 6.374419 4.429226 23 H 2.126079 3.305896 4.463404 5.395479 3.638807 24 H 2.141744 3.371532 3.848603 4.931367 4.282266 25 H 3.402329 3.857609 3.397520 4.287183 4.939982 26 H 6.036277 5.621183 4.351744 4.414101 6.475209 27 H 5.113585 5.028158 4.011211 4.439695 6.005308 28 H 5.126082 5.041744 4.022095 4.450131 6.021212 11 12 13 14 15 11 C 0.000000 12 C 1.528603 0.000000 13 C 2.549363 1.519074 0.000000 14 C 3.924502 2.578734 1.511704 0.000000 15 H 4.692690 3.493189 2.144330 1.088266 0.000000 16 H 4.251431 2.771879 2.159866 1.092686 1.789531 17 H 4.234519 2.915352 2.139729 1.094649 1.778544 18 O 2.807933 2.397468 1.215060 2.380637 2.522648 19 H 2.170412 1.096373 2.120268 2.862177 3.764986 20 H 2.177439 1.096021 2.130069 2.720900 3.758048 21 O 1.431464 2.433176 2.986566 4.443789 4.995679 22 H 1.935987 2.584206 2.597830 4.059116 4.430883 23 H 1.098734 2.132092 2.736645 4.106871 4.784505 24 H 2.666714 4.164498 5.110746 6.529716 7.231509 25 H 4.636604 5.939977 7.172507 8.469808 9.306312 26 H 7.532232 8.464649 9.915230 10.970478 11.948768 27 H 6.520067 7.648250 9.016107 10.221318 11.121884 28 H 6.536544 7.609448 8.970884 10.103034 11.040330 16 17 18 19 20 16 H 0.000000 17 H 1.757768 0.000000 18 O 3.160330 3.020405 0.000000 19 H 2.637870 3.383259 3.031822 0.000000 20 H 2.885614 2.644453 3.143139 1.753671 0.000000 21 O 4.732165 5.028122 2.821518 2.693241 3.384869 22 H 4.489955 4.717868 2.094511 2.967219 3.590679 23 H 4.670904 4.245146 2.751413 3.053252 2.513867 24 H 6.915115 6.723885 5.022850 4.674556 4.528946 25 H 8.676875 8.567350 7.302483 6.223187 6.064013 26 H 10.913874 10.970234 10.339056 8.461858 8.339219 27 H 10.236867 10.350007 9.276426 7.672650 7.730072 28 H 10.211166 10.045200 9.287709 7.820840 7.473150 21 22 23 24 25 21 O 0.000000 22 H 0.968506 0.000000 23 H 2.061378 2.238903 0.000000 24 H 2.861471 3.524049 2.558170 0.000000 25 H 4.950898 5.777561 4.731079 2.444787 0.000000 26 H 7.996855 8.925681 7.847425 5.956076 3.627634 27 H 6.743784 7.658530 6.839135 4.662601 2.341208 28 H 7.083257 7.943773 6.642110 4.676302 2.347639 26 27 28 26 H 0.000000 27 H 1.780157 0.000000 28 H 1.779890 1.786470 0.000000 Stoichiometry C11H14O3 Framework group C1[X(C11H14O3)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.194355 0.221551 0.197103 2 8 0 4.199086 -0.751351 -0.084046 3 6 0 2.889001 -0.375412 -0.022052 4 6 0 2.446505 0.905938 0.311595 5 6 0 1.082631 1.172832 0.346857 6 6 0 0.132575 0.195903 0.054331 7 6 0 0.596112 -1.077857 -0.281106 8 6 0 1.952661 -1.365851 -0.317612 9 1 0 2.306545 -2.355598 -0.577934 10 1 0 -0.099608 -1.871179 -0.523436 11 6 0 -1.332454 0.582233 0.104159 12 6 0 -2.309353 -0.589251 0.004558 13 6 0 -3.764881 -0.179624 0.150266 14 6 0 -4.772126 -1.298010 0.291404 15 1 0 -5.782625 -0.903435 0.204654 16 1 0 -4.603301 -2.074810 -0.458291 17 1 0 -4.654304 -1.769880 1.272074 18 8 0 -4.110777 0.985124 0.159696 19 1 0 -2.208901 -1.090802 -0.965178 20 1 0 -2.093348 -1.347693 0.765722 21 8 0 -1.571594 1.525874 -0.945338 22 1 0 -2.469157 1.860500 -0.802475 23 1 0 -1.514818 1.080141 1.066472 24 1 0 0.749782 2.173612 0.597279 25 1 0 3.146854 1.695899 0.544204 26 1 0 6.149528 -0.286030 0.079834 27 1 0 5.141588 1.060237 -0.503758 28 1 0 5.107898 0.597159 1.221321 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3016749 0.2642619 0.2438363 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 490 symmetry adapted cartesian basis functions of A symmetry. There are 462 symmetry adapted basis functions of A symmetry. 462 basis functions, 700 primitive gaussians, 490 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 855.9902617616 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 462 RedAO= T EigKep= 2.29D-06 NBF= 462 NBsUse= 460 1.00D-06 EigRej= 9.47D-07 NBFU= 460 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385083/Gau-70316.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999998 0.002029 -0.000001 -0.000154 Ang= 0.23 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -653.462647517 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049521 0.000067397 -0.000151957 2 8 -0.000194591 -0.000025626 0.000042744 3 6 0.000314329 -0.000019240 0.000113710 4 6 -0.000103184 0.000020814 -0.000047406 5 6 0.000022787 -0.000094878 0.000233373 6 6 -0.000039952 -0.000213645 -0.000203247 7 6 -0.000005920 0.000104720 -0.000126645 8 6 0.000095669 0.000045588 -0.000078865 9 1 -0.000000425 -0.000004270 0.000022686 10 1 0.000014594 -0.000002661 0.000031624 11 6 0.000204565 0.000521227 -0.000043398 12 6 -0.000235576 -0.000977368 0.000277850 13 6 -0.000218207 -0.000123983 0.000127457 14 6 0.000307663 -0.000201095 -0.000060875 15 1 0.000003207 0.000060182 0.000084201 16 1 -0.000027706 0.000118873 -0.000049253 17 1 -0.000013114 0.000072915 -0.000066381 18 8 0.000234156 0.000158759 0.000230791 19 1 0.000141235 0.000226512 -0.000106732 20 1 -0.000119019 0.000222652 -0.000040955 21 8 -0.000552835 0.000354438 -0.000374298 22 1 0.000231361 -0.000249013 0.000142968 23 1 -0.000118857 -0.000014150 -0.000072831 24 1 -0.000004508 -0.000030883 -0.000036116 25 1 0.000003838 -0.000009756 0.000044941 26 1 0.000012745 0.000005075 0.000083583 27 1 -0.000040842 -0.000008647 -0.000010585 28 1 0.000039067 -0.000003936 0.000033613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000977368 RMS 0.000191436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000443841 RMS 0.000117734 Search for a local minimum. Step number 12 out of a maximum of 144 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 8 9 10 11 12 DE= -1.77D-05 DEPred=-1.35D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 1.0091D+00 4.5717D-01 Trust test= 1.31D+00 RLast= 1.52D-01 DXMaxT set to 6.00D-01 ITU= 1 1 1 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00003 0.00239 0.00282 0.00369 0.00463 Eigenvalues --- 0.01027 0.01119 0.01408 0.01536 0.01741 Eigenvalues --- 0.01765 0.01765 0.01766 0.01770 0.01791 Eigenvalues --- 0.01858 0.03252 0.04324 0.04992 0.05488 Eigenvalues --- 0.05742 0.07045 0.07533 0.08536 0.09650 Eigenvalues --- 0.09791 0.10269 0.13098 0.15795 0.15886 Eigenvalues --- 0.15981 0.15999 0.16000 0.16058 0.16068 Eigenvalues --- 0.16176 0.16284 0.16384 0.17005 0.19733 Eigenvalues --- 0.21831 0.21936 0.23077 0.23553 0.24145 Eigenvalues --- 0.25130 0.25497 0.26084 0.27530 0.28125 Eigenvalues --- 0.28519 0.28748 0.31494 0.32316 0.32766 Eigenvalues --- 0.34443 0.34751 0.34778 0.34799 0.34807 Eigenvalues --- 0.34809 0.34813 0.34815 0.34816 0.34827 Eigenvalues --- 0.34854 0.34979 0.35553 0.37898 0.38539 Eigenvalues --- 0.38779 0.41282 0.41737 0.41783 0.44645 Eigenvalues --- 0.47747 0.74038 0.95729 Eigenvalue 1 is 3.26D-05 Eigenvector: D30 D31 D29 D27 D28 1 -0.37521 -0.37398 -0.37291 -0.34757 -0.34634 D26 D59 D58 D56 D55 1 -0.34526 -0.20676 -0.19964 -0.17866 -0.17154 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 RFO step: Lambda=-7.97495653D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -0.83857 -0.55835 -0.48812 -0.15431 RFO-DIIS coefs: -0.01238 0.05174 Iteration 1 RMS(Cart)= 0.14480612 RMS(Int)= 0.02119188 Iteration 2 RMS(Cart)= 0.06353216 RMS(Int)= 0.00096972 Iteration 3 RMS(Cart)= 0.00154767 RMS(Int)= 0.00005235 Iteration 4 RMS(Cart)= 0.00000101 RMS(Int)= 0.00005235 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68324 0.00004 0.00046 0.00048 0.00093 2.68417 R2 2.05602 -0.00003 0.00021 0.00006 0.00026 2.05629 R3 2.06783 -0.00002 0.00005 0.00001 0.00006 2.06789 R4 2.06800 0.00001 0.00001 -0.00001 0.00000 2.06800 R5 2.57828 0.00012 0.00021 0.00077 0.00099 2.57926 R6 2.63817 -0.00011 0.00022 0.00039 0.00060 2.63877 R7 2.63551 -0.00013 0.00183 0.00144 0.00326 2.63878 R8 2.62708 -0.00000 0.00058 0.00047 0.00106 2.62814 R9 2.04286 -0.00004 0.00036 -0.00008 0.00029 2.04314 R10 2.63382 -0.00017 0.00013 -0.00062 -0.00047 2.63336 R11 2.04847 0.00001 0.00092 0.00096 0.00188 2.05035 R12 2.63876 -0.00015 0.00190 0.00102 0.00292 2.64168 R13 2.86469 -0.00011 -0.00096 -0.00223 -0.00319 2.86150 R14 2.62155 -0.00017 -0.00023 -0.00083 -0.00106 2.62049 R15 2.04589 0.00003 -0.00018 0.00005 -0.00013 2.04576 R16 2.04632 0.00001 0.00003 0.00004 0.00008 2.04640 R17 2.88864 0.00044 -0.00368 -0.00318 -0.00685 2.88179 R18 2.70508 -0.00000 0.00245 0.00270 0.00514 2.71022 R19 2.07631 -0.00003 -0.00133 -0.00175 -0.00308 2.07323 R20 2.87063 0.00037 -0.00186 -0.00124 -0.00310 2.86753 R21 2.07184 0.00005 -0.00190 -0.00199 -0.00389 2.06796 R22 2.07118 -0.00014 0.00269 0.00285 0.00554 2.07672 R23 2.85671 -0.00011 0.00181 0.00138 0.00319 2.85990 R24 2.29613 0.00013 -0.00053 -0.00060 -0.00113 2.29500 R25 2.05653 0.00005 0.00021 0.00037 0.00058 2.05711 R26 2.06488 0.00005 -0.00193 -0.00197 -0.00390 2.06097 R27 2.06859 -0.00007 0.00166 0.00154 0.00319 2.07178 R28 1.83021 0.00028 -0.00151 -0.00126 -0.00277 1.82744 A1 1.84873 -0.00012 0.00192 0.00070 0.00262 1.85135 A2 1.94393 0.00006 -0.00071 -0.00025 -0.00097 1.94296 A3 1.94455 -0.00004 -0.00017 0.00020 0.00004 1.94459 A4 1.90802 0.00001 -0.00018 -0.00019 -0.00037 1.90765 A5 1.90748 0.00007 -0.00054 -0.00050 -0.00104 1.90645 A6 1.90983 0.00002 -0.00027 0.00004 -0.00024 1.90959 A7 2.06605 -0.00002 -0.00033 0.00169 0.00136 2.06741 A8 2.17500 0.00005 -0.00147 0.00009 -0.00137 2.17363 A9 2.02568 -0.00009 0.00131 -0.00003 0.00128 2.02696 A10 2.08250 0.00005 0.00016 -0.00006 0.00009 2.08259 A11 2.08660 -0.00006 -0.00054 -0.00065 -0.00118 2.08542 A12 2.11389 0.00004 -0.00021 0.00021 -0.00000 2.11389 A13 2.08270 0.00002 0.00075 0.00043 0.00117 2.08388 A14 2.12805 -0.00003 0.00102 0.00086 0.00190 2.12994 A15 2.07641 -0.00002 -0.00133 -0.00143 -0.00279 2.07362 A16 2.07865 0.00005 0.00038 0.00061 0.00096 2.07961 A17 2.05276 0.00006 -0.00070 -0.00032 -0.00106 2.05170 A18 2.06375 0.00004 0.00115 0.00182 0.00286 2.06662 A19 2.16660 -0.00010 -0.00053 -0.00164 -0.00227 2.16433 A20 2.11800 -0.00001 0.00014 0.00006 0.00022 2.11822 A21 2.10467 -0.00001 -0.00088 -0.00128 -0.00218 2.10249 A22 2.06051 0.00002 0.00075 0.00122 0.00195 2.06247 A23 2.09845 -0.00001 -0.00008 0.00011 0.00003 2.09848 A24 2.07218 0.00002 -0.00078 -0.00073 -0.00152 2.07066 A25 2.11255 -0.00002 0.00086 0.00063 0.00149 2.11404 A26 2.00443 -0.00006 0.00124 0.00104 0.00228 2.00671 A27 1.88110 -0.00019 0.00122 0.00169 0.00291 1.88401 A28 1.88040 -0.00004 0.00151 -0.00004 0.00148 1.88187 A29 1.92908 0.00030 -0.00294 -0.00170 -0.00465 1.92443 A30 1.87370 -0.00004 -0.00024 -0.00077 -0.00102 1.87268 A31 1.89196 0.00003 -0.00080 -0.00027 -0.00108 1.89088 A32 1.98170 0.00038 -0.00184 -0.00266 -0.00463 1.97707 A33 1.92801 -0.00022 0.01107 0.00876 0.01981 1.94782 A34 1.93813 -0.00011 -0.00554 -0.00338 -0.00900 1.92913 A35 1.87129 -0.00018 0.00403 0.00201 0.00595 1.87723 A36 1.88475 0.00002 -0.00549 -0.00248 -0.00809 1.87666 A37 1.85422 0.00009 -0.00217 -0.00226 -0.00435 1.84987 A38 2.03519 0.00011 -0.00109 -0.00028 -0.00150 2.03369 A39 2.13176 0.00027 -0.00069 -0.00061 -0.00142 2.13033 A40 2.11622 -0.00038 0.00187 0.00084 0.00259 2.11881 A41 1.92091 0.00012 -0.00135 -0.00058 -0.00215 1.91876 A42 1.93793 -0.00018 0.01152 0.01072 0.02218 1.96011 A43 1.90799 -0.00006 -0.00813 -0.00886 -0.01706 1.89093 A44 1.92466 -0.00001 0.00499 0.00500 0.00980 1.93446 A45 1.90461 0.00005 -0.00846 -0.00837 -0.01706 1.88755 A46 1.86668 0.00009 0.00108 0.00166 0.00282 1.86950 A47 1.84880 -0.00042 0.00584 0.00178 0.00761 1.85642 D1 -3.13126 -0.00004 0.00939 0.00764 0.01703 -3.11424 D2 -1.05846 -0.00006 0.00995 0.00769 0.01764 -1.04082 D3 1.07942 -0.00002 0.00897 0.00770 0.01667 1.09609 D4 -0.00978 -0.00006 0.01020 0.00617 0.01637 0.00658 D5 3.13275 -0.00006 0.01160 0.00772 0.01931 -3.13113 D6 -3.13805 -0.00001 0.00094 0.00122 0.00216 -3.13589 D7 0.00280 -0.00001 -0.00086 -0.00046 -0.00131 0.00149 D8 0.00258 -0.00000 -0.00050 -0.00037 -0.00088 0.00170 D9 -3.13976 -0.00001 -0.00229 -0.00205 -0.00434 3.13909 D10 -3.14131 0.00001 -0.00079 -0.00071 -0.00150 3.14037 D11 -0.00389 0.00000 0.00039 -0.00003 0.00036 -0.00353 D12 0.00117 0.00001 0.00053 0.00075 0.00128 0.00245 D13 3.13858 0.00000 0.00171 0.00143 0.00314 -3.14146 D14 -0.00285 -0.00001 0.00031 -0.00062 -0.00031 -0.00316 D15 -3.13089 -0.00000 -0.00446 -0.00360 -0.00804 -3.13894 D16 3.13948 -0.00001 0.00207 0.00103 0.00310 -3.14061 D17 0.01143 0.00000 -0.00270 -0.00195 -0.00464 0.00679 D18 -0.00066 0.00002 -0.00014 0.00120 0.00106 0.00040 D19 -3.13060 0.00005 0.00920 0.01379 0.02302 -3.10758 D20 3.12737 0.00001 0.00463 0.00416 0.00879 3.13616 D21 -0.00257 0.00004 0.01396 0.01676 0.03075 0.02818 D22 0.00450 -0.00002 0.00017 -0.00080 -0.00064 0.00386 D23 -3.13453 0.00000 -0.00147 -0.00069 -0.00217 -3.13670 D24 3.13369 -0.00005 -0.00976 -0.01418 -0.02390 3.10979 D25 -0.00534 -0.00003 -0.01140 -0.01407 -0.02543 -0.03077 D26 -2.96984 0.00017 0.12763 0.15196 0.27959 -2.69026 D27 1.15503 -0.00003 0.12967 0.15216 0.28182 1.43685 D28 -0.88324 0.00006 0.12918 0.15161 0.28079 -0.60245 D29 0.18423 0.00021 0.13763 0.16543 0.30306 0.48729 D30 -1.97408 0.00000 0.13966 0.16562 0.30529 -1.66879 D31 2.27083 0.00009 0.13918 0.16508 0.30426 2.57510 D32 -0.00481 0.00000 -0.00037 -0.00016 -0.00052 -0.00533 D33 3.14105 0.00001 -0.00157 -0.00085 -0.00242 3.13863 D34 3.13428 -0.00002 0.00122 -0.00027 0.00097 3.13525 D35 -0.00304 -0.00001 0.00002 -0.00096 -0.00093 -0.00397 D36 3.07448 0.00007 -0.01358 -0.01229 -0.02587 3.04861 D37 -1.10594 -0.00005 -0.00168 -0.00518 -0.00682 -1.11276 D38 0.94673 -0.00015 -0.00083 -0.00457 -0.00544 0.94129 D39 -1.07614 0.00001 -0.01336 -0.01062 -0.02398 -1.10012 D40 1.02663 -0.00011 -0.00146 -0.00351 -0.00494 1.02169 D41 3.07930 -0.00021 -0.00061 -0.00290 -0.00355 3.07574 D42 0.98415 0.00018 -0.01610 -0.01234 -0.02844 0.95571 D43 3.08692 0.00006 -0.00420 -0.00523 -0.00939 3.07753 D44 -1.14360 -0.00003 -0.00335 -0.00462 -0.00801 -1.15161 D45 -2.98682 0.00007 0.00108 0.00417 0.00524 -2.98157 D46 1.09298 0.00007 0.00064 0.00282 0.00346 1.09645 D47 -0.95609 -0.00007 0.00308 0.00488 0.00796 -0.94813 D48 -2.97129 -0.00008 -0.00263 0.00007 -0.00261 -2.97390 D49 0.16499 -0.00001 -0.01605 -0.00919 -0.02525 0.13974 D50 1.17739 0.00007 -0.01829 -0.01074 -0.02906 1.14833 D51 -1.96951 0.00015 -0.03170 -0.02000 -0.05169 -2.02120 D52 -0.81413 0.00005 -0.01511 -0.00791 -0.02302 -0.83714 D53 2.32216 0.00012 -0.02853 -0.01717 -0.04565 2.27650 D54 -2.96102 0.00009 0.05461 0.05664 0.11125 -2.84977 D55 -0.82491 0.00003 0.06774 0.06982 0.13766 -0.68725 D56 1.23049 -0.00001 0.07096 0.07279 0.14360 1.37410 D57 0.18583 0.00001 0.06789 0.06581 0.13374 0.31957 D58 2.32194 -0.00005 0.08103 0.07900 0.16015 2.48209 D59 -1.90584 -0.00008 0.08424 0.08196 0.16609 -1.73975 Item Value Threshold Converged? Maximum Force 0.000444 0.000450 YES RMS Force 0.000118 0.000300 YES Maximum Displacement 0.796818 0.001800 NO RMS Displacement 0.205243 0.001200 NO Predicted change in Energy=-8.209042D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.125946 -0.162003 0.119076 2 8 0 0.125056 0.068335 1.520679 3 6 0 1.321594 0.089376 2.177012 4 6 0 2.563458 -0.093506 1.565303 5 6 0 3.719094 -0.058171 2.338245 6 6 0 3.681736 0.158988 3.714225 7 6 0 2.428719 0.342989 4.306056 8 6 0 1.263484 0.306679 3.555156 9 1 0 0.294624 0.447015 4.018088 10 1 0 2.345259 0.519665 5.370848 11 6 0 4.992843 0.225973 4.468837 12 6 0 4.906586 -0.150141 5.944184 13 6 0 6.258569 -0.194492 6.631772 14 6 0 6.287247 -0.774312 8.029391 15 1 0 7.212682 -0.493227 8.528945 16 1 0 5.420927 -0.474046 8.619970 17 1 0 6.260422 -1.867446 7.950024 18 8 0 7.273315 0.186034 6.083677 19 1 0 4.275385 0.548530 6.501830 20 1 0 4.442144 -1.138976 6.063329 21 8 0 5.518594 1.552474 4.324363 22 1 0 6.415730 1.530730 4.684700 23 1 0 5.690001 -0.475318 3.993654 24 1 0 4.678364 -0.199095 1.851252 25 1 0 2.641988 -0.266090 0.500873 26 1 0 -0.914363 -0.109187 -0.195595 27 1 0 0.702980 0.602898 -0.409519 28 1 0 0.525977 -1.151417 -0.123028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420404 0.000000 3 C 2.393296 1.364888 0.000000 4 C 2.835089 2.444175 1.396374 0.000000 5 C 4.224477 3.688025 2.407441 1.390749 0.000000 6 C 5.066732 4.179693 2.817470 2.435604 1.393512 7 C 4.805058 3.625001 2.413063 2.778563 2.387107 8 C 3.649699 2.343486 1.396380 2.410311 2.764781 9 H 3.949892 2.531641 2.138254 3.384660 3.847607 10 H 5.742049 4.467304 3.381364 3.860798 3.379053 11 C 6.538932 5.693140 4.330034 3.799275 2.498519 12 C 7.535685 6.517528 5.205874 4.966695 3.797551 13 C 8.945688 7.988262 6.655764 6.271615 4.990179 14 C 10.045379 9.002554 7.723600 7.490964 6.284696 15 H 11.002610 9.983266 8.682822 8.382564 7.121741 16 H 10.019949 8.873576 7.657263 7.620910 6.521446 17 H 10.092774 9.095409 7.845307 7.588088 6.420584 18 O 9.315711 8.481298 7.119997 6.532733 5.169176 19 H 7.646061 6.501360 5.257352 5.264238 4.244171 20 H 7.410680 6.382047 5.133239 4.985450 3.945528 21 O 7.050144 6.257282 4.936252 4.365146 3.126827 22 H 7.954348 7.191816 5.858005 5.216204 3.911816 23 H 6.787432 6.113901 4.764667 3.977178 2.607463 24 H 4.870967 4.573119 3.384855 2.136760 1.084998 25 H 2.546973 2.736200 2.163155 1.081185 2.139935 26 H 1.088140 2.014323 3.266220 3.898236 5.281275 27 H 1.094282 2.084566 2.708603 2.801120 4.133299 28 H 1.094340 2.085738 2.731805 2.849730 4.177206 6 7 8 9 10 6 C 0.000000 7 C 1.397917 0.000000 8 C 2.427974 1.386702 0.000000 9 H 3.412889 2.155947 1.082907 0.000000 10 H 2.158855 1.082571 2.124226 2.457711 0.000000 11 C 1.514242 2.571949 3.840501 4.724965 2.812397 12 C 2.562916 3.011057 4.380449 5.033551 2.708828 13 C 3.908593 4.512825 5.887921 6.543051 4.173001 14 C 5.126441 5.477209 6.813627 7.313940 4.927626 15 H 6.006205 6.435709 7.795601 8.312125 5.889935 16 H 5.243267 5.313257 6.598955 6.950154 4.583010 17 H 5.357057 5.731184 7.000792 7.510499 5.261079 18 O 4.302845 5.162817 6.521200 7.282643 4.990508 19 H 2.876613 2.876429 4.220536 4.693158 2.237261 20 H 2.789484 3.055831 4.299387 4.888793 2.761801 21 O 2.384978 3.318210 4.499962 5.348430 3.497410 22 H 3.209084 4.177362 5.414777 6.251939 4.249915 23 H 2.124513 3.376859 4.516398 5.473699 3.751526 24 H 2.142932 3.373547 3.849741 4.932525 4.283403 25 H 3.404027 3.859518 3.399556 4.288290 4.941873 26 H 6.040093 5.625435 4.357074 4.418838 6.481194 27 H 5.106398 5.028158 4.015041 4.449130 6.009713 28 H 5.138140 5.046827 4.024798 4.444924 6.023701 11 12 13 14 15 11 C 0.000000 12 C 1.524977 0.000000 13 C 2.541090 1.517433 0.000000 14 C 3.918367 2.577576 1.513391 0.000000 15 H 4.682885 3.480916 2.144491 1.088574 0.000000 16 H 4.231452 2.743955 2.175483 1.090621 1.794169 17 H 4.255329 2.967390 2.129922 1.096339 1.769300 18 O 2.794612 2.394552 1.214462 2.383359 2.538584 19 H 2.179874 1.094315 2.121788 2.851481 3.717818 20 H 2.169968 1.098952 2.124753 2.720805 3.764590 21 O 1.434186 2.428430 2.987237 4.442071 4.973262 22 H 1.942574 2.586338 2.606181 4.064073 4.416985 23 H 1.097104 2.126981 2.713263 4.090632 4.784113 24 H 2.670455 4.099582 5.034922 6.410052 7.148486 25 H 4.638252 5.896735 7.118476 8.380023 9.240821 26 H 7.534211 8.460615 9.903088 10.952441 11.929541 27 H 6.507177 7.655515 9.004453 10.212538 11.111879 28 H 6.552505 7.550056 8.910984 9.989813 10.954537 16 17 18 19 20 16 H 0.000000 17 H 1.759301 0.000000 18 O 3.209335 2.953978 0.000000 19 H 2.616189 3.445951 3.048580 0.000000 20 H 2.817190 2.719637 3.125955 1.751504 0.000000 21 O 4.750638 5.039006 2.835734 2.700895 3.380333 22 H 4.527153 4.715301 2.121508 2.974517 3.594856 23 H 4.634134 4.232761 2.704157 3.056198 2.506221 24 H 6.814876 6.517770 4.979509 4.727494 4.322125 25 H 8.584024 8.434884 7.267826 6.272405 5.911295 26 H 10.862007 10.996369 10.322523 8.498327 8.302214 27 H 10.244535 10.337781 9.246873 7.780217 7.675495 28 H 10.042876 9.928279 9.264908 7.799783 7.321716 21 22 23 24 25 21 O 0.000000 22 H 0.967040 0.000000 23 H 2.061720 2.242422 0.000000 24 H 3.144878 3.746887 2.385287 0.000000 25 H 5.118702 5.913890 4.640439 2.444349 0.000000 26 H 8.035799 8.957503 7.829526 5.956195 3.627301 27 H 6.819199 7.710217 6.739500 4.643055 2.311645 28 H 7.212249 8.062093 6.638623 4.695425 2.377091 26 27 28 26 H 0.000000 27 H 1.780063 0.000000 28 H 1.779351 1.786345 0.000000 Stoichiometry C11H14O3 Framework group C1[X(C11H14O3)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.180803 0.213515 0.376720 2 8 0 4.208163 -0.707793 -0.095203 3 6 0 2.892624 -0.347695 -0.044167 4 6 0 2.425133 0.877176 0.436464 5 6 0 1.057924 1.131776 0.446567 6 6 0 0.129155 0.200441 -0.013736 7 6 0 0.618501 -1.017902 -0.493684 8 6 0 1.977244 -1.294579 -0.508246 9 1 0 2.351895 -2.240783 -0.878410 10 1 0 -0.060971 -1.773577 -0.866823 11 6 0 -1.336537 0.580741 -0.006767 12 6 0 -2.305885 -0.592994 0.084143 13 6 0 -3.755472 -0.164626 0.217558 14 6 0 -4.755431 -1.254416 0.538172 15 1 0 -5.764386 -0.907758 0.321767 16 1 0 -4.541495 -2.182095 0.006103 17 1 0 -4.692891 -1.475534 1.610158 18 8 0 -4.098065 0.994954 0.103886 19 1 0 -2.233418 -1.244174 -0.792349 20 1 0 -2.066302 -1.224470 0.951053 21 8 0 -1.598794 1.351168 -1.187679 22 1 0 -2.493828 1.703970 -1.089645 23 1 0 -1.513785 1.218678 0.868023 24 1 0 0.706900 2.088075 0.820056 25 1 0 3.107937 1.630221 0.804788 26 1 0 6.147149 -0.260849 0.217968 27 1 0 5.143014 1.153349 -0.182510 28 1 0 5.051396 0.419688 1.443644 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2716131 0.2620551 0.2465439 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 490 symmetry adapted cartesian basis functions of A symmetry. There are 462 symmetry adapted basis functions of A symmetry. 462 basis functions, 700 primitive gaussians, 490 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 855.5667131459 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 462 RedAO= T EigKep= 1.23D-06 NBF= 462 NBsUse= 461 1.00D-06 EigRej= 7.01D-07 NBFU= 461 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385083/Gau-70316.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999929 0.011859 0.000133 -0.001372 Ang= 1.37 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -653.462772501 A.U. after 14 cycles NFock= 14 Conv=0.34D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000479201 0.000374872 -0.000147600 2 8 -0.000059851 -0.000001611 0.000560754 3 6 0.000942536 -0.000350362 -0.000621352 4 6 -0.001211366 -0.000150780 0.000125564 5 6 0.000277220 -0.000229578 0.000719051 6 6 0.000240077 -0.000708905 -0.001451400 7 6 0.000320770 0.000095517 -0.000386949 8 6 0.000364649 0.000005439 -0.000421133 9 1 0.000082147 0.000018874 0.000125761 10 1 0.000172816 0.000265014 0.000371790 11 6 0.000578952 0.003370376 -0.000638850 12 6 -0.000812556 -0.005182674 0.000944599 13 6 -0.001292639 -0.000891234 0.001075545 14 6 0.002559015 -0.001730521 -0.001142558 15 1 -0.000263908 0.000519876 0.000481492 16 1 -0.000443856 0.000899120 -0.000101007 17 1 -0.000410975 0.000602342 0.000032771 18 8 0.000783842 0.000731853 0.001035911 19 1 -0.000136626 0.001294481 -0.000296335 20 1 -0.000104924 0.001345582 0.000142626 21 8 -0.002566061 0.000966788 -0.001190114 22 1 0.001153011 -0.001036303 0.000426333 23 1 -0.000411111 -0.000376448 -0.000492179 24 1 -0.000281859 0.000157263 0.000132319 25 1 0.000018122 -0.000016207 0.000183165 26 1 0.000038663 0.000091714 0.000440739 27 1 -0.000270582 -0.000046829 -0.000104533 28 1 0.000255292 -0.000017658 0.000195588 ------------------------------------------------------------------- Cartesian Forces: Max 0.005182674 RMS 0.000996046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002704701 RMS 0.000663411 Search for a local minimum. Step number 13 out of a maximum of 144 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 12 13 DE= -1.25D-04 DEPred=-8.21D-05 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 8.08D-01 DXNew= 1.0091D+00 2.4242D+00 Trust test= 1.52D+00 RLast= 8.08D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- -9.59788 0.00000 0.00248 0.00274 0.00369 Eigenvalues --- 0.00549 0.01015 0.01138 0.01413 0.01548 Eigenvalues --- 0.01758 0.01765 0.01765 0.01768 0.01788 Eigenvalues --- 0.01853 0.02002 0.03328 0.04482 0.05052 Eigenvalues --- 0.05488 0.05746 0.06976 0.07856 0.08526 Eigenvalues --- 0.09641 0.09794 0.10255 0.13294 0.15795 Eigenvalues --- 0.15891 0.15989 0.16000 0.16027 0.16057 Eigenvalues --- 0.16071 0.16167 0.16286 0.16381 0.17294 Eigenvalues --- 0.19756 0.21784 0.21940 0.23076 0.23540 Eigenvalues --- 0.24222 0.25153 0.25554 0.27475 0.27581 Eigenvalues --- 0.28496 0.28599 0.29347 0.32194 0.32321 Eigenvalues --- 0.33849 0.34592 0.34746 0.34786 0.34798 Eigenvalues --- 0.34805 0.34809 0.34813 0.34815 0.34824 Eigenvalues --- 0.34852 0.34937 0.34985 0.36476 0.38016 Eigenvalues --- 0.38417 0.40738 0.41564 0.41708 0.43642 Eigenvalues --- 0.44819 0.49228 0.74388 Eigenvalue 2 is 2.88D-07 Eigenvector: D30 D31 D29 D27 D28 1 0.37742 0.37634 0.37485 0.34805 0.34697 D26 D59 D58 D56 D55 1 0.34548 0.20612 0.19937 0.17808 0.17132 Use linear search instead of GDIIS. RFO step: Lambda=-9.59788660D+00 EMin=-9.59788057D+00 I= 1 Eig= -9.60D+00 Dot1= 4.57D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.57D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 2.70D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.30038885 RMS(Int)= 0.02085646 Iteration 2 RMS(Cart)= 0.10147873 RMS(Int)= 0.00164335 Iteration 3 RMS(Cart)= 0.00318212 RMS(Int)= 0.00101350 Iteration 4 RMS(Cart)= 0.00000372 RMS(Int)= 0.00101350 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00101350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68417 -0.00044 0.00000 -0.04440 -0.04440 2.63977 R2 2.05629 -0.00016 0.00000 -0.01111 -0.01111 2.04518 R3 2.06789 -0.00012 0.00000 -0.00922 -0.00922 2.05867 R4 2.06800 0.00007 0.00000 0.00507 0.00507 2.07308 R5 2.57926 -0.00085 0.00000 -0.08764 -0.08764 2.49163 R6 2.63877 -0.00097 0.00000 -0.07694 -0.07702 2.56174 R7 2.63878 -0.00065 0.00000 -0.04461 -0.04461 2.59417 R8 2.62814 0.00026 0.00000 0.02586 0.02578 2.65391 R9 2.04314 -0.00018 0.00000 -0.01163 -0.01163 2.03152 R10 2.63336 -0.00077 0.00000 -0.05288 -0.05288 2.58047 R11 2.05035 -0.00033 0.00000 -0.03215 -0.03215 2.01820 R12 2.64168 -0.00105 0.00000 -0.07910 -0.07902 2.56266 R13 2.86150 -0.00102 0.00000 -0.08230 -0.08230 2.77920 R14 2.62049 -0.00097 0.00000 -0.07266 -0.07258 2.54791 R15 2.04576 0.00040 0.00000 0.03342 0.03342 2.07918 R16 2.04640 -0.00002 0.00000 -0.00263 -0.00263 2.04377 R17 2.88179 0.00270 0.00000 0.20466 0.20466 3.08645 R18 2.71022 -0.00051 0.00000 -0.04772 -0.04772 2.66250 R19 2.07323 0.00019 0.00000 0.02060 0.02060 2.09383 R20 2.86753 0.00145 0.00000 0.09562 0.09562 2.96315 R21 2.06796 0.00075 0.00000 0.06466 0.06466 2.13261 R22 2.07672 -0.00115 0.00000 -0.09261 -0.09261 1.98411 R23 2.85990 -0.00076 0.00000 -0.05851 -0.05851 2.80139 R24 2.29500 0.00042 0.00000 0.02428 0.02428 2.31928 R25 2.05711 0.00013 0.00000 0.00743 0.00743 2.06453 R26 2.06097 0.00055 0.00000 0.04490 0.04490 2.10588 R27 2.07178 -0.00059 0.00000 -0.04729 -0.04729 2.02449 R28 1.82744 0.00125 0.00000 0.08517 0.08517 1.91262 A1 1.85135 -0.00066 0.00000 -0.04868 -0.04878 1.80257 A2 1.94296 0.00041 0.00000 0.03176 0.03186 1.97483 A3 1.94459 -0.00026 0.00000 -0.01977 -0.01993 1.92466 A4 1.90765 0.00004 0.00000 0.00205 0.00225 1.90991 A5 1.90645 0.00038 0.00000 0.02854 0.02810 1.93455 A6 1.90959 0.00008 0.00000 0.00540 0.00543 1.91502 A7 2.06741 -0.00047 0.00000 -0.04009 -0.04009 2.02732 A8 2.17363 0.00047 0.00000 0.03957 0.03961 2.21324 A9 2.02696 -0.00079 0.00000 -0.06393 -0.06390 1.96306 A10 2.08259 0.00032 0.00000 0.02439 0.02430 2.10688 A11 2.08542 -0.00026 0.00000 -0.01792 -0.01810 2.06732 A12 2.11389 0.00017 0.00000 0.01160 0.01168 2.12557 A13 2.08388 0.00010 0.00000 0.00634 0.00642 2.09030 A14 2.12994 -0.00040 0.00000 -0.03445 -0.03453 2.09541 A15 2.07362 0.00020 0.00000 0.02145 0.02149 2.09511 A16 2.07961 0.00020 0.00000 0.01299 0.01303 2.09263 A17 2.05170 0.00048 0.00000 0.03795 0.03805 2.08975 A18 2.06662 0.00173 0.00000 0.16066 0.16063 2.22724 A19 2.16433 -0.00220 0.00000 -0.19858 -0.19863 1.96570 A20 2.11822 -0.00010 0.00000 -0.00791 -0.00775 2.11047 A21 2.10249 -0.00014 0.00000 -0.01255 -0.01265 2.08985 A22 2.06247 0.00024 0.00000 0.02046 0.02036 2.08283 A23 2.09848 -0.00003 0.00000 -0.00204 -0.00196 2.09652 A24 2.07066 0.00017 0.00000 0.01329 0.01325 2.08391 A25 2.11404 -0.00014 0.00000 -0.01126 -0.01130 2.10274 A26 2.00671 -0.00144 0.00000 -0.13010 -0.12909 1.87762 A27 1.88401 -0.00028 0.00000 -0.00457 -0.00071 1.88330 A28 1.88187 0.00011 0.00000 0.01499 0.01451 1.89638 A29 1.92443 0.00146 0.00000 0.10374 0.10214 2.02657 A30 1.87268 0.00024 0.00000 0.02693 0.02395 1.89663 A31 1.89088 -0.00006 0.00000 -0.00775 -0.01068 1.88020 A32 1.97707 0.00196 0.00000 0.14152 0.14172 2.11879 A33 1.94782 -0.00135 0.00000 -0.10371 -0.10212 1.84571 A34 1.92913 -0.00020 0.00000 -0.00637 -0.00936 1.91977 A35 1.87723 -0.00060 0.00000 -0.03689 -0.03273 1.84451 A36 1.87666 -0.00026 0.00000 -0.02516 -0.02811 1.84855 A37 1.84987 0.00038 0.00000 0.02522 0.02341 1.87328 A38 2.03369 0.00075 0.00000 0.05937 0.05922 2.09291 A39 2.13033 0.00087 0.00000 0.05164 0.05149 2.18182 A40 2.11881 -0.00161 0.00000 -0.11022 -0.11036 2.00845 A41 1.91876 0.00052 0.00000 0.03689 0.03546 1.95422 A42 1.96011 -0.00135 0.00000 -0.10868 -0.10882 1.85129 A43 1.89093 0.00031 0.00000 0.03628 0.03533 1.92626 A44 1.93446 -0.00013 0.00000 -0.01120 -0.01188 1.92258 A45 1.88755 0.00036 0.00000 0.02853 0.02649 1.91404 A46 1.86950 0.00036 0.00000 0.02386 0.02429 1.89379 A47 1.85642 -0.00177 0.00000 -0.12172 -0.12172 1.73469 D1 -3.11424 -0.00024 0.00000 -0.01878 -0.01824 -3.13248 D2 -1.04082 -0.00037 0.00000 -0.02845 -0.02860 -1.06942 D3 1.09609 -0.00016 0.00000 -0.01291 -0.01330 1.08279 D4 0.00658 -0.00036 0.00000 -0.02695 -0.02702 -0.02044 D5 -3.13113 -0.00042 0.00000 -0.03261 -0.03254 3.11952 D6 -3.13589 -0.00011 0.00000 -0.00995 -0.01010 3.13720 D7 0.00149 -0.00005 0.00000 -0.00342 -0.00359 -0.00210 D8 0.00170 -0.00005 0.00000 -0.00430 -0.00434 -0.00264 D9 3.13909 0.00001 0.00000 0.00223 0.00216 3.14124 D10 3.14037 0.00007 0.00000 0.00599 0.00585 -3.13696 D11 -0.00353 0.00003 0.00000 0.00192 0.00177 -0.00176 D12 0.00245 0.00002 0.00000 0.00060 0.00066 0.00311 D13 -3.14146 -0.00003 0.00000 -0.00347 -0.00341 3.13831 D14 -0.00316 0.00006 0.00000 0.00711 0.00692 0.00377 D15 -3.13894 0.00010 0.00000 0.00961 0.00946 -3.12948 D16 -3.14061 -0.00000 0.00000 0.00069 0.00054 -3.14007 D17 0.00679 0.00004 0.00000 0.00319 0.00308 0.00987 D18 0.00040 -0.00003 0.00000 -0.00583 -0.00572 -0.00532 D19 -3.10758 0.00004 0.00000 -0.00258 -0.00290 -3.11048 D20 3.13616 -0.00007 0.00000 -0.00831 -0.00823 3.12793 D21 0.02818 0.00000 0.00000 -0.00506 -0.00540 0.02278 D22 0.00386 0.00000 0.00000 0.00195 0.00194 0.00580 D23 -3.13670 0.00011 0.00000 0.01095 0.01089 -3.12581 D24 3.10979 0.00001 0.00000 0.00639 0.00634 3.11612 D25 -0.03077 0.00012 0.00000 0.01538 0.01529 -0.01548 D26 -2.69026 0.00067 0.00000 0.04506 0.04540 -2.64485 D27 1.43685 -0.00001 0.00000 0.00391 0.00261 1.43946 D28 -0.60245 0.00014 0.00000 0.00753 0.00791 -0.59453 D29 0.48729 0.00069 0.00000 0.04300 0.04373 0.53102 D30 -1.66879 0.00000 0.00000 0.00186 0.00094 -1.66785 D31 2.57510 0.00016 0.00000 0.00548 0.00624 2.58134 D32 -0.00533 0.00001 0.00000 0.00059 0.00066 -0.00467 D33 3.13863 0.00006 0.00000 0.00473 0.00475 -3.13980 D34 3.13525 -0.00010 0.00000 -0.00823 -0.00827 3.12698 D35 -0.00397 -0.00005 0.00000 -0.00408 -0.00419 -0.00816 D36 3.04861 0.00032 0.00000 0.02361 0.02665 3.07526 D37 -1.11276 -0.00005 0.00000 0.00086 0.00059 -1.11216 D38 0.94129 -0.00056 0.00000 -0.03720 -0.03596 0.90533 D39 -1.10012 0.00004 0.00000 0.00382 0.00339 -1.09673 D40 1.02169 -0.00033 0.00000 -0.01893 -0.02266 0.99903 D41 3.07574 -0.00084 0.00000 -0.05699 -0.05921 3.01653 D42 0.95571 0.00091 0.00000 0.06689 0.06938 1.02510 D43 3.07753 0.00054 0.00000 0.04415 0.04333 3.12086 D44 -1.15161 0.00003 0.00000 0.00608 0.00678 -1.14483 D45 -2.98157 -0.00017 0.00000 -0.02392 -0.02378 -3.00535 D46 1.09645 0.00086 0.00000 0.07343 0.07323 1.16968 D47 -0.94813 -0.00021 0.00000 -0.01278 -0.01272 -0.96085 D48 -2.97390 -0.00061 0.00000 -0.04980 -0.05053 -3.02443 D49 0.13974 -0.00022 0.00000 -0.01957 -0.01883 0.12091 D50 1.14833 0.00024 0.00000 0.01496 0.01407 1.16240 D51 -2.02120 0.00063 0.00000 0.04518 0.04577 -1.97543 D52 -0.83714 0.00022 0.00000 0.01588 0.01529 -0.82186 D53 2.27650 0.00061 0.00000 0.04610 0.04699 2.32349 D54 -2.84977 0.00071 0.00000 0.05822 0.05792 -2.79185 D55 -0.68725 -0.00004 0.00000 -0.00652 -0.00688 -0.69413 D56 1.37410 -0.00020 0.00000 -0.01845 -0.02024 1.35386 D57 0.31957 0.00028 0.00000 0.02544 0.02678 0.34635 D58 2.48209 -0.00047 0.00000 -0.03930 -0.03802 2.44407 D59 -1.73975 -0.00063 0.00000 -0.05122 -0.05138 -1.79113 Item Value Threshold Converged? Maximum Force 0.002705 0.000450 NO RMS Force 0.000663 0.000300 NO Maximum Displacement 1.340532 0.001800 NO RMS Displacement 0.384545 0.001200 NO Predicted change in Energy=-1.729564D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009637 -0.211415 0.528460 2 8 0 0.237841 -0.032871 1.894986 3 6 0 1.500335 0.026417 2.270577 4 6 0 2.591036 -0.089615 1.473958 5 6 0 3.862562 0.006932 2.062355 6 6 0 3.980089 0.208626 3.407781 7 6 0 2.864790 0.321293 4.170951 8 6 0 1.637019 0.230361 3.621218 9 1 0 0.752320 0.322933 4.236376 10 1 0 2.959289 0.498707 5.252688 11 6 0 5.217215 0.370000 4.186504 12 6 0 4.921806 -0.170001 5.699360 13 6 0 6.054757 -0.227907 6.781855 14 6 0 5.789908 -0.860473 8.096129 15 1 0 6.503304 -0.535756 8.857176 16 1 0 4.757158 -0.555377 8.382816 17 1 0 5.817160 -1.927843 8.008437 18 8 0 7.187464 0.222936 6.640404 19 1 0 4.131847 0.516841 6.121010 20 1 0 4.509697 -1.134966 5.662041 21 8 0 5.626128 1.713793 4.076490 22 1 0 6.529028 1.649252 4.529235 23 1 0 6.006656 -0.261128 3.732479 24 1 0 4.739045 -0.069668 1.456959 25 1 0 2.504003 -0.249840 0.414501 26 1 0 -1.070148 -0.220316 0.455816 27 1 0 0.407218 0.598866 -0.081598 28 1 0 0.431198 -1.167524 0.194383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.396908 0.000000 3 C 2.305150 1.318512 0.000000 4 C 2.751803 2.391236 1.355616 0.000000 5 C 4.152775 3.628801 2.371466 1.404389 0.000000 6 C 4.922541 4.043672 2.734156 2.399602 1.365527 7 C 4.658693 3.493752 2.357989 2.741817 2.353837 8 C 3.522597 2.237602 1.372773 2.371341 2.726356 9 H 3.819129 2.423508 2.124103 3.343954 3.807864 10 H 5.614540 4.354654 3.353296 3.841945 3.352010 11 C 6.390477 5.496137 4.195715 3.803415 2.545371 12 C 7.132274 6.035859 4.847845 4.826280 3.792244 13 C 8.697626 7.599739 6.415534 6.339579 5.209084 14 C 9.544759 8.364481 7.288626 7.394604 6.393238 15 H 10.566003 9.379819 8.290297 8.367604 7.310105 16 H 9.184126 7.923961 6.950168 7.255435 6.408176 17 H 9.624110 8.490818 7.441582 7.515742 6.551313 18 O 9.437464 8.419126 7.174778 6.922211 5.662170 19 H 6.985670 5.772758 4.689478 4.933253 4.099415 20 H 6.888915 5.801213 4.680502 4.723777 3.831509 21 O 6.916640 6.069878 4.809441 4.386027 3.174946 22 H 7.872150 7.024801 5.746554 5.278840 3.986572 23 H 6.799444 6.058688 4.746237 4.098389 2.730991 24 H 4.821774 4.522616 3.340726 2.148169 1.067986 25 H 2.497263 2.715585 2.128071 1.075033 2.151055 26 H 1.082262 1.953761 3.156203 3.802363 5.192709 27 H 1.089402 2.081986 2.656187 2.768180 4.109296 28 H 1.097025 2.053504 2.622810 2.732051 4.079574 6 7 8 9 10 6 C 0.000000 7 C 1.356102 0.000000 8 C 2.352872 1.348294 0.000000 9 H 3.334386 2.113484 1.081518 0.000000 10 H 2.128347 1.100255 2.117098 2.436083 0.000000 11 C 1.470691 2.352981 3.627238 4.465422 2.500309 12 C 2.506297 2.609353 3.907531 4.446113 2.120886 13 C 3.984870 4.158646 5.451243 5.907515 3.528207 14 C 5.137998 5.035863 6.201713 6.455652 4.236146 15 H 6.051167 5.994499 7.189084 7.427177 5.159698 16 H 5.092986 4.699937 5.746779 5.831219 3.760468 17 H 5.394939 5.338670 6.432660 6.704255 4.652926 18 O 4.553824 4.979296 6.318464 6.870257 4.458617 19 H 2.734893 2.333753 3.543332 3.874358 1.459179 20 H 2.677202 2.655138 3.779069 4.275029 2.289153 21 O 2.328550 3.094021 4.280284 5.070903 3.157832 22 H 3.135307 3.913883 5.173925 5.934243 3.819708 23 H 2.105486 3.225336 4.398598 5.310657 3.489244 24 H 2.111674 3.321361 3.794285 4.875784 4.230620 25 H 3.368790 3.816710 3.356380 4.243016 4.916876 26 H 5.865405 5.438686 4.189466 4.231919 6.305818 27 H 5.009337 4.919439 3.919062 4.340522 5.914195 28 H 4.981400 4.894083 3.892465 4.319987 5.895255 11 12 13 14 15 11 C 0.000000 12 C 1.633279 0.000000 13 C 2.791920 1.568033 0.000000 14 C 4.138504 2.640995 1.482430 0.000000 15 H 4.928448 3.550593 2.145442 1.092505 0.000000 16 H 4.321690 2.715982 2.086642 1.114382 1.809538 17 H 4.499688 3.037022 2.109677 1.071313 1.768915 18 O 3.150418 2.484586 1.227311 2.290431 2.440854 19 H 2.223039 1.128529 2.165399 2.923569 3.770726 20 H 2.223222 1.049945 2.112806 2.763887 3.813451 21 O 1.408932 2.584270 3.357517 4.776103 5.355825 22 H 1.864082 2.694816 2.970346 4.423545 4.848298 23 H 1.108006 2.248071 3.049936 4.409947 5.156025 24 H 2.805774 4.247521 5.487318 6.768180 7.621880 25 H 4.687615 5.812219 7.290510 8.377199 9.346386 26 H 7.334674 7.962462 9.528017 10.288078 11.315455 27 H 6.434683 7.375102 8.926659 9.898396 10.878939 28 H 6.419266 7.173939 8.712181 9.552364 10.597811 16 17 18 19 20 16 H 0.000000 17 H 1.774099 0.000000 18 O 3.090009 2.893976 0.000000 19 H 2.580006 3.518401 3.113350 0.000000 20 H 2.792807 2.800658 3.157772 1.755532 0.000000 21 O 4.944560 5.362668 3.351728 2.801005 3.446130 22 H 4.780166 5.040556 2.631530 3.092342 3.621162 23 H 4.824257 4.593219 3.175634 3.134521 2.593778 24 H 6.942891 6.894709 5.740076 4.739837 4.343982 25 H 8.286380 8.453435 7.805139 5.983471 5.687085 26 H 9.844139 10.363047 10.326362 7.726485 7.686094 27 H 9.586477 10.054869 9.555018 7.235464 7.268143 28 H 9.281115 9.520826 9.440959 7.187267 6.821328 21 22 23 24 25 21 O 0.000000 22 H 1.012113 0.000000 23 H 2.040455 2.134770 0.000000 24 H 3.290834 3.949380 2.611798 0.000000 25 H 5.197469 6.061222 4.824695 2.472771 0.000000 26 H 7.854309 8.822443 7.798675 5.896754 3.574511 27 H 6.765336 7.735609 6.829383 4.645301 2.315798 28 H 7.096481 7.994292 6.665239 4.621357 2.277524 26 27 28 26 H 0.000000 27 H 1.772705 0.000000 28 H 1.794321 1.787980 0.000000 Stoichiometry C11H14O3 Framework group C1[X(C11H14O3)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.029931 -0.289612 0.228447 2 8 0 3.900671 -0.973978 -0.227365 3 6 0 2.743891 -0.364293 -0.058193 4 6 0 2.538860 0.840352 0.528736 5 6 0 1.224935 1.329309 0.611385 6 6 0 0.188740 0.593878 0.111279 7 6 0 0.434826 -0.606239 -0.470249 8 6 0 1.690489 -1.089670 -0.556869 9 1 0 1.878765 -2.046941 -1.023631 10 1 0 -0.398271 -1.192060 -0.886573 11 6 0 -1.235724 0.958046 0.076373 12 6 0 -2.100218 -0.426951 0.121467 13 6 0 -3.666763 -0.410337 0.187725 14 6 0 -4.412195 -1.677601 0.377388 15 1 0 -5.454439 -1.589861 0.061799 16 1 0 -3.886400 -2.440431 -0.241866 17 1 0 -4.370645 -1.984706 1.402898 18 8 0 -4.365034 0.594213 0.089795 19 1 0 -1.840868 -0.980984 -0.826881 20 1 0 -1.784277 -1.021290 0.927276 21 8 0 -1.444503 1.783128 -1.046454 22 1 0 -2.402438 2.059600 -0.872394 23 1 0 -1.471691 1.553028 0.980803 24 1 0 1.035556 2.280445 1.058677 25 1 0 3.350921 1.422614 0.925250 26 1 0 5.843171 -0.959690 -0.018386 27 1 0 5.182854 0.665733 -0.272279 28 1 0 4.968067 -0.133646 1.312565 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9604690 0.2803496 0.2569336 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 490 symmetry adapted cartesian basis functions of A symmetry. There are 462 symmetry adapted basis functions of A symmetry. 462 basis functions, 700 primitive gaussians, 490 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 864.0688330448 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 462 RedAO= T EigKep= 1.18D-06 NBF= 462 NBsUse= 461 1.00D-06 EigRej= 8.45D-07 NBFU= 461 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385083/Gau-70316.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.997533 -0.070016 -0.003437 0.003687 Ang= -8.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -653.410209621 A.U. after 16 cycles NFock= 16 Conv=0.11D-08 -V/T= 2.0031 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 -0.012296541 -0.008036342 -0.008023244 2 8 -0.026688752 0.000802439 -0.013744265 3 6 -0.003958835 0.002821541 0.020088607 4 6 0.032093007 -0.001600133 -0.013849833 5 6 -0.008369813 -0.002349239 -0.011160122 6 6 0.010878683 -0.000777050 0.009458402 7 6 -0.029084252 0.009207955 0.028584153 8 6 -0.015871524 0.003186050 0.018852977 9 1 -0.003011410 -0.000054470 -0.001802040 10 1 -0.015260983 -0.000887838 -0.024535062 11 6 0.020192280 -0.031687314 0.012642567 12 6 0.032594819 0.049794317 0.011050475 13 6 0.031936185 0.015027660 -0.020945266 14 6 -0.035015570 0.013376798 0.012075338 15 1 -0.000858479 0.000173184 -0.005486646 16 1 0.009713068 -0.009116555 0.004958179 17 1 -0.001710800 -0.015335146 -0.000423443 18 8 -0.016274138 0.003717110 -0.019383734 19 1 0.026308862 -0.015548959 0.002395150 20 1 -0.014579769 -0.026486867 -0.003885520 21 8 0.045029062 -0.003785542 0.033540868 22 1 -0.028718628 0.017276548 -0.015646176 23 1 -0.002572160 0.000064795 0.007322203 24 1 0.008817283 -0.001338669 -0.007691161 25 1 0.001026450 -0.000379702 -0.003747231 26 1 -0.004022425 -0.002454995 -0.007725201 27 1 0.002359264 0.003100526 -0.000277921 28 1 -0.002654881 0.001289895 -0.002642053 ------------------------------------------------------------------- Cartesian Forces: Max 0.049794317 RMS 0.016468819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.100692432 RMS 0.020319907 Search for a local minimum. Step number 14 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 13 ITU= 0 1 1 1 1 1 1 -1 1 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00248 0.00270 0.00369 0.00545 Eigenvalues --- 0.01007 0.01154 0.01414 0.01552 0.01758 Eigenvalues --- 0.01765 0.01765 0.01768 0.01786 0.01852 Eigenvalues --- 0.01999 0.03269 0.04429 0.04881 0.05456 Eigenvalues --- 0.05798 0.07172 0.07558 0.07897 0.09640 Eigenvalues --- 0.10520 0.10625 0.13975 0.15653 0.15847 Eigenvalues --- 0.15975 0.15999 0.16017 0.16055 0.16069 Eigenvalues --- 0.16168 0.16266 0.16302 0.16739 0.18760 Eigenvalues --- 0.21663 0.21951 0.22708 0.23135 0.24184 Eigenvalues --- 0.24341 0.25267 0.25824 0.27526 0.28156 Eigenvalues --- 0.28546 0.29302 0.31883 0.32311 0.33495 Eigenvalues --- 0.34193 0.34675 0.34785 0.34797 0.34798 Eigenvalues --- 0.34808 0.34813 0.34815 0.34822 0.34850 Eigenvalues --- 0.34927 0.34969 0.35321 0.36463 0.37956 Eigenvalues --- 0.40675 0.40826 0.41705 0.43315 0.44789 Eigenvalues --- 0.49214 0.58319 0.74388 RFO step: Lambda=-1.04987298D-03 EMin= 1.20336444D-06 Quartic linear search produced a step of -0.95224. Iteration 1 RMS(Cart)= 0.34742055 RMS(Int)= 0.03409659 Iteration 2 RMS(Cart)= 0.11566620 RMS(Int)= 0.00248820 Iteration 3 RMS(Cart)= 0.00541797 RMS(Int)= 0.00038832 Iteration 4 RMS(Cart)= 0.00001320 RMS(Int)= 0.00038830 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00038830 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63977 0.02176 0.04228 -0.00301 0.03927 2.67905 R2 2.04518 0.00455 0.01058 -0.00099 0.00959 2.05477 R3 2.05867 0.00332 0.00878 -0.00113 0.00765 2.06632 R4 2.07308 -0.00134 -0.00483 0.00059 -0.00424 2.06884 R5 2.49163 0.05093 0.08345 -0.00542 0.07804 2.56966 R6 2.56174 0.03162 0.07334 -0.00922 0.06413 2.62587 R7 2.59417 0.02674 0.04248 -0.00070 0.04175 2.63591 R8 2.65391 -0.00065 -0.02455 0.00617 -0.01833 2.63558 R9 2.03152 0.00367 0.01107 -0.00118 0.00990 2.04141 R10 2.58047 0.02390 0.05036 -0.00657 0.04382 2.62429 R11 2.01820 0.01169 0.03061 -0.00252 0.02809 2.04630 R12 2.56266 0.06471 0.07524 -0.00250 0.07275 2.63541 R13 2.77920 0.06492 0.07837 -0.00655 0.07182 2.85102 R14 2.54791 0.03614 0.06911 -0.00947 0.05961 2.60752 R15 2.07918 -0.02558 -0.03182 0.00235 -0.02947 2.04971 R16 2.04377 0.00143 0.00250 -0.00016 0.00234 2.04611 R17 3.08645 -0.02916 -0.19489 0.02561 -0.16928 2.91718 R18 2.66250 0.01620 0.04544 -0.00206 0.04338 2.70588 R19 2.09383 -0.00487 -0.01962 0.00017 -0.01945 2.07437 R20 2.96315 -0.02927 -0.09105 0.00897 -0.08209 2.88106 R21 2.13261 -0.02698 -0.06157 0.00420 -0.05737 2.07524 R22 1.98411 0.03020 0.08819 -0.00744 0.08075 2.06486 R23 2.80139 0.01949 0.05571 -0.00362 0.05210 2.85349 R24 2.31928 -0.01142 -0.02312 0.00243 -0.02069 2.29859 R25 2.06453 -0.00433 -0.00707 0.00126 -0.00581 2.05872 R26 2.10588 -0.01022 -0.04276 0.00281 -0.03995 2.06593 R27 2.02449 0.01527 0.04503 -0.00317 0.04187 2.06636 R28 1.91262 -0.03372 -0.08111 0.00784 -0.07326 1.83935 A1 1.80257 0.01183 0.04645 -0.00295 0.04351 1.84608 A2 1.97483 -0.00589 -0.03034 0.00302 -0.02735 1.94748 A3 1.92466 0.00409 0.01898 -0.00263 0.01638 1.94104 A4 1.90991 -0.00229 -0.00215 -0.00048 -0.00267 1.90724 A5 1.93455 -0.00579 -0.02676 0.00268 -0.02400 1.91055 A6 1.91502 -0.00158 -0.00517 0.00031 -0.00488 1.91014 A7 2.02732 0.02114 0.03818 -0.00147 0.03671 2.06403 A8 2.21324 -0.00715 -0.03771 0.00482 -0.03289 2.18035 A9 1.96306 0.01895 0.06084 -0.00660 0.05425 2.01732 A10 2.10688 -0.01179 -0.02313 0.00178 -0.02137 2.08552 A11 2.06732 0.01093 0.01723 -0.00260 0.01470 2.08202 A12 2.12557 -0.00412 -0.01112 0.00168 -0.00947 2.11610 A13 2.09030 -0.00682 -0.00611 0.00091 -0.00523 2.08507 A14 2.09541 0.02142 0.03288 -0.00080 0.03215 2.12756 A15 2.09511 -0.01209 -0.02046 -0.00058 -0.02110 2.07401 A16 2.09263 -0.00933 -0.01240 0.00144 -0.01102 2.08161 A17 2.08975 -0.02797 -0.03623 0.00069 -0.03559 2.05416 A18 2.22724 -0.07281 -0.15295 0.02089 -0.13207 2.09518 A19 1.96570 0.10069 0.18915 -0.02234 0.16653 2.13223 A20 2.11047 0.00471 0.00738 0.00025 0.00763 2.11810 A21 2.08985 0.01125 0.01204 -0.00145 0.01062 2.10047 A22 2.08283 -0.01598 -0.01939 0.00112 -0.01826 2.06457 A23 2.09652 0.00269 0.00187 0.00064 0.00245 2.09897 A24 2.08391 -0.00462 -0.01261 -0.00025 -0.01284 2.07107 A25 2.10274 0.00193 0.01076 -0.00039 0.01040 2.11314 A26 1.87762 0.07086 0.12293 -0.00550 0.11751 1.99513 A27 1.88330 -0.01595 0.00068 0.00353 0.00349 1.88680 A28 1.89638 -0.02086 -0.01382 -0.00197 -0.01530 1.88109 A29 2.02657 -0.03124 -0.09726 0.00889 -0.08858 1.93799 A30 1.89663 -0.02081 -0.02281 -0.00491 -0.02711 1.86952 A31 1.88020 0.01721 0.01017 -0.00052 0.00986 1.89006 A32 2.11879 -0.03631 -0.13495 0.01456 -0.12071 1.99808 A33 1.84571 0.02041 0.09724 0.00189 0.09907 1.94478 A34 1.91977 0.00655 0.00892 -0.00746 0.00159 1.92136 A35 1.84451 -0.00013 0.03117 -0.00472 0.02600 1.87050 A36 1.84855 0.01519 0.02677 -0.00623 0.02054 1.86908 A37 1.87328 -0.00381 -0.02229 0.00120 -0.02056 1.85272 A38 2.09291 -0.01507 -0.05639 0.00679 -0.04962 2.04329 A39 2.18182 -0.01898 -0.04903 0.00407 -0.04498 2.13684 A40 2.00845 0.03404 0.10509 -0.01085 0.09423 2.10268 A41 1.95422 -0.00775 -0.03377 0.00263 -0.03147 1.92275 A42 1.85129 0.01595 0.10362 0.00271 0.10621 1.95750 A43 1.92626 0.00031 -0.03365 -0.00616 -0.03991 1.88635 A44 1.92258 -0.00286 0.01131 0.00400 0.01500 1.93758 A45 1.91404 0.00116 -0.02522 -0.00850 -0.03406 1.87998 A46 1.89379 -0.00652 -0.02313 0.00594 -0.01708 1.87670 A47 1.73469 0.02882 0.11591 -0.00564 0.11027 1.84496 D1 -3.13248 0.00020 0.01737 -0.00700 0.01026 -3.12222 D2 -1.06942 0.00177 0.02724 -0.00788 0.01938 -1.05003 D3 1.08279 -0.00147 0.01266 -0.00727 0.00547 1.08826 D4 -0.02044 0.00059 0.02573 -0.01076 0.01501 -0.00543 D5 3.11952 0.00024 0.03099 -0.01275 0.01820 3.13772 D6 3.13720 0.00022 0.00961 -0.00454 0.00537 -3.14062 D7 -0.00210 0.00011 0.00342 -0.00163 0.00170 -0.00041 D8 -0.00264 0.00057 0.00414 -0.00238 0.00201 -0.00064 D9 3.14124 0.00046 -0.00205 0.00053 -0.00167 3.13958 D10 -3.13696 -0.00024 -0.00557 0.00014 -0.00513 3.14109 D11 -0.00176 -0.00074 -0.00169 -0.00104 -0.00284 -0.00460 D12 0.00311 -0.00056 -0.00063 -0.00172 -0.00215 0.00096 D13 3.13831 -0.00107 0.00325 -0.00290 0.00014 3.13845 D14 0.00377 0.00045 -0.00659 0.00799 0.00110 0.00487 D15 -3.12948 -0.00040 -0.00901 -0.00053 -0.01022 -3.13970 D16 -3.14007 0.00056 -0.00052 0.00515 0.00470 -3.13536 D17 0.00987 -0.00029 -0.00293 -0.00338 -0.00662 0.00325 D18 -0.00532 -0.00131 0.00545 -0.00951 -0.00376 -0.00908 D19 -3.11048 -0.00040 0.00276 0.01898 0.01956 -3.09092 D20 3.12793 -0.00047 0.00783 -0.00100 0.00757 3.13550 D21 0.02278 0.00044 0.00514 0.02748 0.03089 0.05367 D22 0.00580 0.00130 -0.00185 0.00539 0.00355 0.00935 D23 -3.12581 0.00303 -0.01037 0.01420 0.00432 -3.12149 D24 3.11612 -0.00255 -0.00603 -0.01826 -0.02629 3.08983 D25 -0.01548 -0.00082 -0.01456 -0.00944 -0.02553 -0.04101 D26 -2.64485 0.00165 -0.04323 0.30521 0.26195 -2.38290 D27 1.43946 0.00525 -0.00249 0.29559 0.29303 1.73249 D28 -0.59453 0.00457 -0.00753 0.29535 0.28764 -0.30689 D29 0.53102 0.00449 -0.04164 0.33167 0.29019 0.82121 D30 -1.66785 0.00810 -0.00090 0.32205 0.32126 -1.34659 D31 2.58134 0.00741 -0.00594 0.32181 0.31588 2.89722 D32 -0.00467 -0.00046 -0.00063 0.00027 -0.00080 -0.00547 D33 -3.13980 0.00008 -0.00452 0.00147 -0.00306 3.14032 D34 3.12698 -0.00202 0.00788 -0.00852 -0.00139 3.12559 D35 -0.00816 -0.00149 0.00399 -0.00733 -0.00365 -0.01181 D36 3.07526 -0.00410 -0.02537 -0.03820 -0.06402 3.01124 D37 -1.11216 -0.01122 -0.00057 -0.03305 -0.03370 -1.14586 D38 0.90533 -0.00150 0.03424 -0.03427 -0.00046 0.90487 D39 -1.09673 0.00846 -0.00323 -0.03192 -0.03501 -1.13174 D40 0.99903 0.00135 0.02158 -0.02678 -0.00469 0.99435 D41 3.01653 0.01107 0.05639 -0.02799 0.02854 3.04507 D42 1.02510 -0.00701 -0.06607 -0.03025 -0.09639 0.92870 D43 3.12086 -0.01413 -0.04126 -0.02511 -0.06607 3.05479 D44 -1.14483 -0.00440 -0.00645 -0.02632 -0.03284 -1.17767 D45 -3.00535 0.02635 0.02264 -0.00925 0.01317 -2.99219 D46 1.16968 -0.03263 -0.06973 -0.01074 -0.08035 1.08932 D47 -0.96085 0.00255 0.01211 -0.00999 0.00222 -0.95863 D48 -3.02443 0.00301 0.04812 0.01238 0.06051 -2.96393 D49 0.12091 0.00306 0.01793 0.00963 0.02748 0.14839 D50 1.16240 0.00013 -0.01340 0.00403 -0.00935 1.15305 D51 -1.97543 0.00018 -0.04358 0.00129 -0.04238 -2.01781 D52 -0.82186 -0.00209 -0.01456 0.00742 -0.00701 -0.82887 D53 2.32349 -0.00203 -0.04474 0.00468 -0.04004 2.28345 D54 -2.79185 -0.00221 -0.05515 0.06583 0.01075 -2.78110 D55 -0.69413 0.00002 0.00655 0.07392 0.08068 -0.61345 D56 1.35386 0.00149 0.01927 0.07931 0.09845 1.45230 D57 0.34635 -0.00236 -0.02550 0.06834 0.04281 0.38916 D58 2.44407 -0.00013 0.03620 0.07642 0.11274 2.55681 D59 -1.79113 0.00133 0.04893 0.08182 0.13051 -1.66062 Item Value Threshold Converged? Maximum Force 0.100692 0.000450 NO RMS Force 0.020320 0.000300 NO Maximum Displacement 1.207857 0.001800 NO RMS Displacement 0.418990 0.001200 NO Predicted change in Energy=-6.060112D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.122968 -0.285271 0.168352 2 8 0 0.151008 0.142581 1.519649 3 6 0 1.347331 0.156330 2.165943 4 6 0 2.559478 -0.225613 1.604100 5 6 0 3.718813 -0.165823 2.377096 6 6 0 3.698483 0.260156 3.698709 7 6 0 2.470444 0.642939 4.237504 8 6 0 1.311266 0.591240 3.490783 9 1 0 0.360056 0.888454 3.914132 10 1 0 2.407984 1.000424 5.259655 11 6 0 4.986460 0.370963 4.476525 12 6 0 4.908982 -0.180759 5.916184 13 6 0 6.247267 -0.236242 6.644399 14 6 0 6.284276 -0.979038 7.958546 15 1 0 7.142474 -0.657562 8.547620 16 1 0 5.355524 -0.863742 8.523620 17 1 0 6.408648 -2.043835 7.743113 18 8 0 7.258903 0.262468 6.188971 19 1 0 4.226179 0.413954 6.537532 20 1 0 4.505678 -1.196245 5.907691 21 8 0 5.391388 1.744402 4.473469 22 1 0 6.285034 1.756532 4.859018 23 1 0 5.749278 -0.214316 3.946877 24 1 0 4.659645 -0.463530 1.931252 25 1 0 2.619730 -0.568633 0.581511 26 1 0 -0.913648 -0.197669 -0.147959 27 1 0 0.748920 0.347379 -0.466922 28 1 0 0.445791 -1.327287 0.075977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417691 0.000000 3 C 2.384208 1.359807 0.000000 4 C 2.828695 2.437915 1.389550 0.000000 5 C 4.221720 3.682331 2.402560 1.394687 0.000000 6 C 5.054229 4.164938 2.808571 2.433247 1.388716 7 C 4.788551 3.607892 2.406145 2.774369 2.381940 8 C 3.635777 2.330851 1.394865 2.405173 2.758573 9 H 3.932519 2.516660 2.137025 3.378586 3.841253 10 H 5.726752 4.451684 3.377652 3.858652 3.374545 11 C 6.530281 5.672467 4.316031 3.807489 2.510513 12 C 7.480269 6.486323 5.182981 4.910829 3.733882 13 C 8.913397 7.973140 6.649816 6.245359 4.960637 14 C 9.956413 8.962947 7.695241 7.404104 6.196411 15 H 10.937285 9.945512 8.658631 8.330840 7.073799 16 H 9.875464 8.783809 7.584604 7.490316 6.398881 17 H 9.998966 9.092303 7.846175 7.470576 6.289378 18 O 9.352511 8.505241 7.151413 6.583605 5.219777 19 H 7.608661 6.469917 5.240699 5.246493 4.231170 20 H 7.278602 6.325388 5.079891 4.821900 3.761122 21 O 7.099990 6.225148 4.919456 4.487087 3.292605 22 H 8.008893 7.168158 5.847581 5.329460 4.054735 23 H 6.777733 6.112238 4.763008 3.957721 2.566974 24 H 4.870425 4.567778 3.377978 2.138769 1.082854 25 H 2.546531 2.735054 2.157544 1.080269 2.143446 26 H 1.087336 2.007530 3.254456 3.890128 5.276041 27 H 1.093451 2.084683 2.706764 2.809906 4.143920 28 H 1.094782 2.081249 2.716957 2.831346 4.166151 6 7 8 9 10 6 C 0.000000 7 C 1.394598 0.000000 8 C 2.419020 1.379840 0.000000 9 H 3.403860 2.149089 1.082756 0.000000 10 H 2.156371 1.084661 2.121115 2.452953 0.000000 11 C 1.508695 2.541936 3.811465 4.689104 2.767319 12 C 2.564548 3.072932 4.407052 5.083714 2.842747 13 C 3.926805 4.564044 5.915583 6.586240 4.264616 14 C 5.134991 5.569765 6.867132 7.412232 5.121320 15 H 6.017908 6.488163 7.818829 8.358263 5.997918 16 H 5.223858 5.381874 6.618341 7.019421 4.776670 17 H 5.386145 5.917558 7.142074 7.735946 5.607172 18 O 4.344882 5.184817 6.539319 7.291148 4.993959 19 H 2.891545 2.902614 4.220288 4.696199 2.298423 20 H 2.766274 3.211589 4.386436 5.050389 3.105741 21 O 2.381001 3.130625 4.352338 5.134180 3.173687 22 H 3.205573 4.022121 5.288510 6.062320 3.970355 23 H 2.119545 3.401486 4.533530 5.500990 3.789885 24 H 2.138097 3.366849 3.841395 4.924036 4.276845 25 H 3.401106 3.854410 3.394296 4.282007 4.938806 26 H 6.023140 5.602766 4.337403 4.393468 6.458402 27 H 5.104900 5.018229 4.004888 4.431434 5.997720 28 H 5.120954 5.029843 4.011321 4.432639 6.011569 11 12 13 14 15 11 C 0.000000 12 C 1.543703 0.000000 13 C 2.580312 1.524593 0.000000 14 C 3.953644 2.588422 1.509999 0.000000 15 H 4.720177 3.484291 2.145030 1.089430 0.000000 16 H 4.247315 2.732140 2.172656 1.093243 1.798965 17 H 4.304005 3.009604 2.121463 1.093468 1.762806 18 O 2.847497 2.406864 1.216361 2.371209 2.534410 19 H 2.197186 1.098170 2.125788 2.862773 3.700456 20 H 2.176127 1.092675 2.120725 2.723342 3.769893 21 O 1.431890 2.453647 3.060787 4.512221 5.043257 22 H 1.937109 2.600810 2.675847 4.134056 4.490973 23 H 1.097712 2.141354 2.743192 4.118800 4.827453 24 H 2.698444 4.002726 4.978550 6.263661 7.069541 25 H 4.653535 5.818062 7.073055 8.247301 9.160895 26 H 7.518010 8.406969 9.869971 10.869042 11.862786 27 H 6.511142 7.637347 9.007958 10.167991 11.097270 28 H 6.547256 7.439262 8.831289 9.815502 10.819558 16 17 18 19 20 16 H 0.000000 17 H 1.763768 0.000000 18 O 3.215864 2.908147 0.000000 19 H 2.617723 3.501045 3.056445 0.000000 20 H 2.770537 2.776413 3.128451 1.751446 0.000000 21 O 4.817408 5.106479 2.937123 2.718117 3.389525 22 H 4.599905 4.772428 2.224730 2.976375 3.603430 23 H 4.639329 4.265362 2.744682 3.070188 2.521015 24 H 6.641064 6.271690 5.040971 4.709107 4.046313 25 H 8.405281 8.235329 7.325043 6.246626 5.684971 26 H 10.721122 10.922150 10.351763 8.455040 8.187622 27 H 10.174353 10.254515 9.310639 7.820367 7.558551 28 H 9.781770 9.739305 9.290561 7.686023 7.106951 21 22 23 24 25 21 O 0.000000 22 H 0.973343 0.000000 23 H 2.059603 2.236801 0.000000 24 H 3.445763 4.017757 2.304810 0.000000 25 H 5.308442 6.094087 4.609262 2.448285 0.000000 26 H 8.054981 8.983859 7.820649 5.954443 3.626914 27 H 6.921823 7.810243 6.693332 4.658603 2.331999 28 H 7.296036 8.153783 6.659546 4.684516 2.357358 26 27 28 26 H 0.000000 27 H 1.778468 0.000000 28 H 1.781645 1.786375 0.000000 Stoichiometry C11H14O3 Framework group C1[X(C11H14O3)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.152072 0.137626 0.537842 2 8 0 4.196089 -0.676622 -0.120144 3 6 0 2.888082 -0.309588 -0.061159 4 6 0 2.405277 0.809991 0.605393 5 6 0 1.036123 1.075231 0.590623 6 6 0 0.135483 0.248287 -0.067819 7 6 0 0.645757 -0.865891 -0.733499 8 6 0 1.996599 -1.147282 -0.731363 9 1 0 2.387666 -2.014291 -1.248781 10 1 0 -0.016912 -1.530382 -1.277383 11 6 0 -1.328567 0.609845 -0.112463 12 6 0 -2.283935 -0.574660 0.146839 13 6 0 -3.751774 -0.184868 0.280611 14 6 0 -4.704384 -1.250958 0.766496 15 1 0 -5.725844 -0.999128 0.483549 16 1 0 -4.430692 -2.245081 0.403188 17 1 0 -4.658051 -1.275218 1.858713 18 8 0 -4.152872 0.938269 0.041410 19 1 0 -2.219222 -1.324722 -0.652658 20 1 0 -2.002800 -1.088540 1.069242 21 8 0 -1.597900 1.219579 -1.379741 22 1 0 -2.507185 1.561619 -1.319683 23 1 0 -1.514431 1.352909 0.673846 24 1 0 0.668168 1.950676 1.110984 25 1 0 3.070033 1.476793 1.134974 26 1 0 6.116984 -0.325273 0.345574 27 1 0 5.154692 1.156196 0.140169 28 1 0 4.970663 0.168230 1.617055 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1951748 0.2593683 0.2503705 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 490 symmetry adapted cartesian basis functions of A symmetry. There are 462 symmetry adapted basis functions of A symmetry. 462 basis functions, 700 primitive gaussians, 490 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 854.7993387726 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 462 RedAO= T EigKep= 1.41D-06 NBF= 462 NBsUse= 461 1.00D-06 EigRej= 9.02D-07 NBFU= 461 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/385083/Gau-70316.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999977 -0.006492 0.000296 -0.001831 Ang= -0.77 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.997105 0.075717 0.004779 -0.005030 Ang= 8.72 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) = -653.463167949 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000632308 -0.000987742 -0.000754037 2 8 -0.002038444 0.000318818 -0.001296343 3 6 -0.000825368 0.000334426 0.001029535 4 6 0.002898808 -0.000984352 -0.000310922 5 6 -0.000737291 -0.001476959 -0.000582373 6 6 0.001905362 0.000476016 0.000175099 7 6 -0.001732719 0.001681099 0.004248939 8 6 -0.001973249 0.000774317 0.001437072 9 1 -0.000197033 0.000071728 -0.000140893 10 1 0.000725127 -0.000070238 -0.000649210 11 6 0.004118277 -0.001750024 0.003226172 12 6 0.002098373 0.001423843 -0.001559145 13 6 0.002037905 0.002365145 -0.003394919 14 6 -0.001140667 -0.000517378 0.001191687 15 1 -0.000876701 0.000858339 -0.000108506 16 1 0.001241957 -0.000066025 -0.000204941 17 1 -0.000888987 -0.001449852 -0.000040306 18 8 -0.003516631 0.001296605 -0.001125534 19 1 0.000642091 -0.000314831 -0.001838091 20 1 -0.002206779 -0.001819327 -0.000020310 21 8 0.004759088 -0.000460565 0.004251513 22 1 -0.004091636 0.000576081 -0.001753657 23 1 -0.000743321 -0.000512425 0.000301412 24 1 0.001049375 0.000009413 -0.000789161 25 1 0.000250091 -0.000053174 -0.000404714 26 1 -0.000331072 -0.000316204 -0.000453422 27 1 0.000343293 0.000419034 -0.000092106 28 1 -0.000137542 0.000174232 -0.000342839 ------------------------------------------------------------------- Cartesian Forces: Max 0.004759088 RMS 0.001616058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007125021 RMS 0.001508128 Search for a local minimum. Step number 15 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 15 DE= -3.95D-04 DEPred=-6.06D-03 R= 6.53D-02 Trust test= 6.53D-02 RLast= 8.00D-01 DXMaxT set to 5.05D-01 ITU= -1 0 1 1 1 1 1 1 -1 1 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00191 0.00254 0.00369 0.00565 Eigenvalues --- 0.00953 0.01169 0.01423 0.01538 0.01759 Eigenvalues --- 0.01765 0.01765 0.01769 0.01783 0.01841 Eigenvalues --- 0.01951 0.03059 0.04314 0.04753 0.05107 Eigenvalues --- 0.05677 0.06458 0.07159 0.08348 0.09571 Eigenvalues --- 0.09706 0.10283 0.13379 0.15827 0.15966 Eigenvalues --- 0.15979 0.15999 0.16014 0.16061 0.16105 Eigenvalues --- 0.16144 0.16173 0.16321 0.16668 0.19124 Eigenvalues --- 0.21936 0.22042 0.23088 0.23838 0.24114 Eigenvalues --- 0.24984 0.25417 0.27482 0.28105 0.28137 Eigenvalues --- 0.28798 0.29307 0.32299 0.32432 0.33774 Eigenvalues --- 0.34339 0.34712 0.34791 0.34797 0.34802 Eigenvalues --- 0.34810 0.34814 0.34816 0.34832 0.34850 Eigenvalues --- 0.34935 0.34982 0.35905 0.36837 0.38804 Eigenvalues --- 0.40765 0.41402 0.41706 0.44758 0.46358 Eigenvalues --- 0.52539 0.68535 0.75991 RFO step: Lambda=-6.54667391D-04 EMin= 8.27247166D-07 Quartic linear search produced a step of -0.21138. Iteration 1 RMS(Cart)= 0.09884485 RMS(Int)= 0.00286767 Iteration 2 RMS(Cart)= 0.00412539 RMS(Int)= 0.00002542 Iteration 3 RMS(Cart)= 0.00000773 RMS(Int)= 0.00002503 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67905 0.00180 0.00108 0.00149 0.00257 2.68162 R2 2.05477 0.00042 0.00032 -0.00012 0.00020 2.05497 R3 2.06632 0.00049 0.00033 0.00007 0.00040 2.06672 R4 2.06884 -0.00018 -0.00018 0.00006 -0.00012 2.06872 R5 2.56966 0.00386 0.00203 0.00270 0.00473 2.57439 R6 2.62587 0.00360 0.00273 -0.00131 0.00142 2.62728 R7 2.63591 0.00331 0.00061 0.00222 0.00283 2.63874 R8 2.63558 -0.00021 -0.00157 0.00175 0.00018 2.63575 R9 2.04141 0.00041 0.00037 0.00018 0.00055 2.04196 R10 2.62429 0.00127 0.00192 -0.00290 -0.00099 2.62331 R11 2.04630 0.00123 0.00086 0.00091 0.00177 2.04807 R12 2.63541 0.00419 0.00133 0.00167 0.00299 2.63840 R13 2.85102 0.00064 0.00222 -0.00667 -0.00445 2.84657 R14 2.60752 0.00315 0.00274 -0.00165 0.00110 2.60862 R15 2.04971 -0.00068 -0.00083 0.00103 0.00019 2.04990 R16 2.04611 0.00014 0.00006 0.00017 0.00023 2.04634 R17 2.91718 -0.00713 -0.00748 -0.00078 -0.00826 2.90891 R18 2.70588 0.00029 0.00092 0.00057 0.00149 2.70737 R19 2.07437 -0.00039 -0.00024 -0.00128 -0.00152 2.07285 R20 2.88106 -0.00461 -0.00286 -0.00070 -0.00356 2.87751 R21 2.07524 -0.00161 -0.00154 -0.00034 -0.00188 2.07336 R22 2.06486 0.00251 0.00251 0.00028 0.00279 2.06764 R23 2.85349 0.00127 0.00135 -0.00043 0.00092 2.85441 R24 2.29859 -0.00197 -0.00076 0.00090 0.00014 2.29873 R25 2.05872 -0.00050 -0.00034 0.00018 -0.00016 2.05857 R26 2.06593 -0.00117 -0.00105 -0.00111 -0.00216 2.06377 R27 2.06636 0.00132 0.00115 0.00048 0.00163 2.06798 R28 1.83935 -0.00444 -0.00252 0.00001 -0.00251 1.83685 A1 1.84608 0.00066 0.00111 -0.00034 0.00077 1.84685 A2 1.94748 -0.00057 -0.00095 -0.00091 -0.00187 1.94561 A3 1.94104 0.00050 0.00075 -0.00027 0.00048 1.94152 A4 1.90724 -0.00004 0.00009 0.00067 0.00076 1.90799 A5 1.91055 -0.00044 -0.00087 0.00085 -0.00001 1.91054 A6 1.91014 -0.00010 -0.00012 0.00004 -0.00007 1.91007 A7 2.06403 0.00107 0.00072 -0.00327 -0.00256 2.06148 A8 2.18035 -0.00093 -0.00142 -0.00257 -0.00399 2.17636 A9 2.01732 0.00135 0.00204 0.00021 0.00225 2.01957 A10 2.08552 -0.00042 -0.00062 0.00235 0.00173 2.08725 A11 2.08202 0.00089 0.00072 -0.00069 0.00002 2.08204 A12 2.11610 -0.00023 -0.00047 0.00030 -0.00017 2.11594 A13 2.08507 -0.00066 -0.00025 0.00039 0.00014 2.08520 A14 2.12756 0.00014 0.00050 -0.00210 -0.00161 2.12596 A15 2.07401 -0.00026 -0.00008 -0.00080 -0.00088 2.07313 A16 2.08161 0.00012 -0.00042 0.00291 0.00249 2.08410 A17 2.05416 0.00045 -0.00052 0.00361 0.00309 2.05725 A18 2.09518 -0.00042 -0.00604 0.01162 0.00560 2.10077 A19 2.13223 -0.00002 0.00679 -0.01502 -0.00823 2.12400 A20 2.11810 -0.00055 0.00003 -0.00144 -0.00142 2.11668 A21 2.10047 -0.00040 0.00043 -0.00392 -0.00349 2.09698 A22 2.06457 0.00095 -0.00044 0.00537 0.00493 2.06950 A23 2.09897 -0.00052 -0.00010 -0.00167 -0.00178 2.09719 A24 2.07107 0.00006 -0.00009 0.00031 0.00022 2.07129 A25 2.11314 0.00046 0.00019 0.00137 0.00156 2.11470 A26 1.99513 -0.00166 0.00245 -0.01495 -0.01252 1.98260 A27 1.88680 0.00198 -0.00059 0.00107 0.00040 1.88719 A28 1.88109 0.00040 0.00017 0.00559 0.00577 1.88686 A29 1.93799 -0.00161 -0.00287 -0.00035 -0.00327 1.93472 A30 1.86952 0.00049 0.00067 0.00238 0.00308 1.87260 A31 1.89006 0.00052 0.00017 0.00762 0.00778 1.89785 A32 1.99808 -0.00596 -0.00444 0.00002 -0.00442 1.99366 A33 1.94478 0.00065 0.00064 -0.00135 -0.00071 1.94407 A34 1.92136 0.00139 0.00164 -0.00384 -0.00219 1.91917 A35 1.87050 0.00195 0.00142 0.00107 0.00249 1.87300 A36 1.86908 0.00326 0.00160 0.00461 0.00620 1.87528 A37 1.85272 -0.00086 -0.00060 -0.00021 -0.00082 1.85190 A38 2.04329 -0.00061 -0.00203 0.00102 -0.00101 2.04228 A39 2.13684 -0.00326 -0.00138 0.00099 -0.00039 2.13645 A40 2.10268 0.00389 0.00341 -0.00206 0.00135 2.10403 A41 1.92275 -0.00067 -0.00084 -0.00109 -0.00194 1.92081 A42 1.95750 0.00023 0.00055 0.00476 0.00532 1.96282 A43 1.88635 0.00065 0.00097 -0.00539 -0.00442 1.88192 A44 1.93758 -0.00042 -0.00066 0.00223 0.00157 1.93915 A45 1.87998 0.00081 0.00160 -0.00362 -0.00203 1.87795 A46 1.87670 -0.00054 -0.00152 0.00261 0.00109 1.87779 A47 1.84496 0.00115 0.00242 -0.00514 -0.00272 1.84224 D1 -3.12222 -0.00009 0.00169 -0.00265 -0.00097 -3.12318 D2 -1.05003 -0.00004 0.00195 -0.00255 -0.00060 -1.05063 D3 1.08826 -0.00022 0.00165 -0.00333 -0.00168 1.08659 D4 -0.00543 -0.00013 0.00254 -0.00882 -0.00628 -0.01171 D5 3.13772 -0.00019 0.00303 -0.00711 -0.00408 3.13364 D6 -3.14062 -0.00005 0.00100 0.00096 0.00196 -3.13865 D7 -0.00041 0.00005 0.00040 0.00012 0.00051 0.00010 D8 -0.00064 -0.00000 0.00049 -0.00082 -0.00031 -0.00095 D9 3.13958 0.00010 -0.00010 -0.00166 -0.00177 3.13780 D10 3.14109 0.00001 -0.00015 -0.00059 -0.00073 3.14035 D11 -0.00460 -0.00001 0.00023 0.00118 0.00139 -0.00321 D12 0.00096 -0.00003 0.00032 0.00103 0.00135 0.00231 D13 3.13845 -0.00006 0.00069 0.00280 0.00348 -3.14125 D14 0.00487 0.00001 -0.00170 -0.00303 -0.00475 0.00013 D15 -3.13970 0.00013 0.00016 -0.00322 -0.00310 3.14038 D16 -3.13536 -0.00008 -0.00111 -0.00220 -0.00331 -3.13868 D17 0.00325 0.00003 0.00075 -0.00240 -0.00167 0.00158 D18 -0.00908 0.00001 0.00200 0.00643 0.00846 -0.00062 D19 -3.09092 -0.00033 -0.00352 0.00325 -0.00040 -3.09132 D20 3.13550 -0.00011 0.00014 0.00663 0.00681 -3.14087 D21 0.05367 -0.00045 -0.00539 0.00345 -0.00205 0.05162 D22 0.00935 -0.00004 -0.00116 -0.00619 -0.00735 0.00200 D23 -3.12149 0.00004 -0.00321 -0.00701 -0.01020 -3.13169 D24 3.08983 0.00029 0.00422 -0.00195 0.00215 3.09198 D25 -0.04101 0.00037 0.00216 -0.00277 -0.00070 -0.04171 D26 -2.38290 0.00012 -0.06497 0.19544 0.13047 -2.25243 D27 1.73249 0.00185 -0.06249 0.20558 0.14307 1.87556 D28 -0.30689 -0.00001 -0.06248 0.19310 0.13060 -0.17629 D29 0.82121 -0.00025 -0.07059 0.19140 0.12084 0.94205 D30 -1.34659 0.00148 -0.06811 0.20154 0.13344 -1.21315 D31 2.89722 -0.00038 -0.06809 0.18906 0.12096 3.01818 D32 -0.00547 0.00006 0.00003 0.00260 0.00260 -0.00287 D33 3.14032 0.00008 -0.00036 0.00078 0.00042 3.14074 D34 3.12559 -0.00003 0.00204 0.00335 0.00535 3.13094 D35 -0.01181 -0.00001 0.00166 0.00153 0.00317 -0.00864 D36 3.01124 0.00115 0.00790 0.00647 0.01435 3.02559 D37 -1.14586 -0.00019 0.00700 0.00686 0.01383 -1.13203 D38 0.90487 0.00003 0.00770 0.00333 0.01100 0.91587 D39 -1.13174 0.00129 0.00668 -0.00353 0.00318 -1.12856 D40 0.99435 -0.00005 0.00578 -0.00315 0.00265 0.99700 D41 3.04507 0.00017 0.00648 -0.00667 -0.00017 3.04490 D42 0.92870 0.00132 0.00571 0.00689 0.01261 0.94131 D43 3.05479 -0.00003 0.00481 0.00727 0.01208 3.06687 D44 -1.17767 0.00019 0.00551 0.00375 0.00926 -1.16841 D45 -2.99219 -0.00125 0.00224 -0.04309 -0.04087 -3.03306 D46 1.08932 0.00054 0.00151 -0.02459 -0.02308 1.06625 D47 -0.95863 0.00056 0.00222 -0.03188 -0.02966 -0.98828 D48 -2.96393 -0.00067 -0.00211 0.04240 0.04029 -2.92364 D49 0.14839 -0.00013 -0.00183 0.04017 0.03834 0.18674 D50 1.15305 0.00107 -0.00100 0.04332 0.04233 1.19538 D51 -2.01781 0.00161 -0.00072 0.04109 0.04038 -1.97743 D52 -0.82887 -0.00040 -0.00175 0.04089 0.03913 -0.78974 D53 2.28345 0.00015 -0.00147 0.03866 0.03719 2.32064 D54 -2.78110 0.00072 -0.01452 0.03763 0.02311 -2.75798 D55 -0.61345 -0.00016 -0.01560 0.04314 0.02755 -0.58591 D56 1.45230 -0.00026 -0.01653 0.04573 0.02919 1.48149 D57 0.38916 0.00032 -0.01471 0.03975 0.02505 0.41421 D58 2.55681 -0.00056 -0.01579 0.04527 0.02948 2.58629 D59 -1.66062 -0.00067 -0.01673 0.04786 0.03112 -1.62950 Item Value Threshold Converged? Maximum Force 0.007125 0.000450 NO RMS Force 0.001508 0.000300 NO Maximum Displacement 0.392693 0.001800 NO RMS Displacement 0.099387 0.001200 NO Predicted change in Energy=-4.278725D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.133818 -0.343262 0.189103 2 8 0 0.162606 0.169340 1.512024 3 6 0 1.356230 0.185345 2.168451 4 6 0 2.555913 -0.278540 1.640718 5 6 0 3.713690 -0.211102 2.415584 6 6 0 3.703162 0.307467 3.703241 7 6 0 2.486999 0.767725 4.211603 8 6 0 1.328919 0.708958 3.462632 9 1 0 0.386487 1.065750 3.859041 10 1 0 2.438255 1.188635 5.210186 11 6 0 4.983900 0.424527 4.487500 12 6 0 4.901806 -0.189541 5.896655 13 6 0 6.229180 -0.222908 6.642050 14 6 0 6.290915 -1.062696 7.896052 15 1 0 7.105729 -0.722230 8.533890 16 1 0 5.343583 -1.071546 8.439346 17 1 0 6.511430 -2.092599 7.599016 18 8 0 7.215753 0.366591 6.243449 19 1 0 4.186285 0.351956 6.528003 20 1 0 4.534284 -1.218271 5.834969 21 8 0 5.340058 1.810577 4.555189 22 1 0 6.215285 1.834454 4.977356 23 1 0 5.768165 -0.114598 3.942085 24 1 0 4.644114 -0.576094 1.996427 25 1 0 2.606780 -0.692048 0.643708 26 1 0 -0.896465 -0.244755 -0.144581 27 1 0 0.786014 0.229287 -0.476424 28 1 0 0.425465 -1.398164 0.166077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419052 0.000000 3 C 2.385694 1.362311 0.000000 4 C 2.824522 2.438254 1.390299 0.000000 5 C 4.217839 3.683932 2.403303 1.394780 0.000000 6 C 5.051023 4.166059 2.806882 2.431786 1.388194 7 C 4.790852 3.612284 2.406715 2.776485 2.385070 8 C 3.640251 2.335882 1.396360 2.408326 2.762236 9 H 3.939238 2.522332 2.138600 3.381491 3.845023 10 H 5.733098 4.460263 3.380758 3.861029 3.375766 11 C 6.526027 5.671284 4.312215 3.807045 2.512030 12 C 7.438649 6.466360 5.158601 4.860466 3.678306 13 C 8.877413 7.954518 6.627625 6.205586 4.918419 14 C 9.890627 8.934758 7.662516 7.327642 6.115785 15 H 10.880563 9.915063 8.625501 8.271246 7.014332 16 H 9.784609 8.739000 7.536770 7.390623 6.299415 17 H 9.931814 9.081597 7.826631 7.378227 6.183474 18 O 9.344132 8.495421 7.139501 6.581446 5.220223 19 H 7.555625 6.432992 5.200256 5.190490 4.177603 20 H 7.211487 6.302768 5.051091 4.731678 3.657862 21 O 7.127879 6.225795 4.920242 4.539825 3.363059 22 H 8.040774 7.170499 5.849780 5.384133 4.123706 23 H 6.773702 6.116217 4.764548 3.954962 2.561325 24 H 4.864505 4.568833 3.379285 2.139077 1.083791 25 H 2.538476 2.733121 2.158364 1.080558 2.143852 26 H 1.087443 2.009340 3.257259 3.886818 5.273434 27 H 1.093662 2.084744 2.706001 2.805838 4.138713 28 H 1.094718 2.082724 2.717227 2.822576 4.157141 6 7 8 9 10 6 C 0.000000 7 C 1.396181 0.000000 8 C 2.419941 1.380420 0.000000 9 H 3.405819 2.150644 1.082876 0.000000 10 H 2.155766 1.084762 2.124773 2.459766 0.000000 11 C 1.506339 2.535433 3.806592 4.684265 2.754350 12 C 2.548496 3.096297 4.415574 5.110356 2.905115 13 C 3.911351 4.570815 5.915203 6.598700 4.291130 14 C 5.114048 5.603159 6.885882 7.462575 5.208201 15 H 5.997743 6.498831 7.819047 8.378503 6.040177 16 H 5.198400 5.423727 6.637425 7.079551 4.896614 17 H 5.368776 5.987660 7.198389 7.840760 5.750109 18 O 4.335257 5.162405 6.519584 7.267263 4.956599 19 H 2.866124 2.902782 4.205768 4.698013 2.343562 20 H 2.750074 3.281901 4.429058 5.130816 3.252213 21 O 2.380039 3.057047 4.300753 5.057396 3.039127 22 H 3.204032 3.952771 5.238100 5.984682 3.838912 23 H 2.121185 3.408399 4.540377 5.510225 3.794047 24 H 2.139926 3.371350 3.845989 4.928730 4.278823 25 H 3.400268 3.856833 3.397363 4.284615 4.941466 26 H 6.022230 5.607966 4.344409 4.403678 6.469041 27 H 5.097594 5.016060 4.005121 4.433458 5.998982 28 H 5.115076 5.030634 4.015404 4.439637 6.015471 11 12 13 14 15 11 C 0.000000 12 C 1.539329 0.000000 13 C 2.571376 1.522711 0.000000 14 C 3.941870 2.586428 1.510488 0.000000 15 H 4.710677 3.477937 2.143997 1.089347 0.000000 16 H 4.240836 2.727339 2.175946 1.092101 1.798921 17 H 4.283783 3.018369 2.119243 1.094329 1.762127 18 O 2.840401 2.404973 1.216437 2.372610 2.538456 19 H 2.192055 1.097174 2.125299 2.881366 3.701435 20 H 2.171775 1.094149 2.124805 2.712567 3.760660 21 O 1.432677 2.447870 3.046406 4.507903 5.036146 22 H 1.934983 2.582032 2.646533 4.113148 4.469728 23 H 1.096906 2.139284 2.741181 4.099514 4.821096 24 H 2.705946 3.927799 4.921279 6.144454 6.987083 25 H 4.655339 5.754399 7.022961 8.142894 9.082755 26 H 7.515505 8.373741 9.840410 10.815695 11.814354 27 H 6.503916 7.598112 8.972470 10.103045 11.046717 28 H 6.540354 7.371426 8.775110 9.709200 10.728612 16 17 18 19 20 16 H 0.000000 17 H 1.764247 0.000000 18 O 3.224162 2.895038 0.000000 19 H 2.649327 3.539663 3.042838 0.000000 20 H 2.731167 2.790236 3.141483 1.751289 0.000000 21 O 4.836664 5.086430 2.907499 2.711228 3.385413 22 H 4.603268 4.731020 2.181411 2.952820 3.588926 23 H 4.617508 4.223514 2.761038 3.067081 2.514669 24 H 6.499688 6.097185 5.053630 4.648232 3.893438 25 H 8.270797 8.098404 7.329424 6.181400 5.562497 26 H 10.644510 10.874499 10.343537 8.409149 8.136080 27 H 10.097256 10.167806 9.301457 7.787097 7.481887 28 H 9.630242 9.631708 9.282070 7.594787 7.003649 21 22 23 24 25 21 O 0.000000 22 H 0.972017 0.000000 23 H 2.065301 2.251778 0.000000 24 H 3.567604 4.143097 2.293917 0.000000 25 H 5.388286 6.179403 4.605116 2.448270 0.000000 26 H 8.075051 9.007460 7.818893 5.949095 3.618591 27 H 6.968280 7.861123 6.668082 4.652803 2.327820 28 H 7.328952 8.192694 6.667100 4.671507 2.341979 26 27 28 26 H 0.000000 27 H 1.779205 0.000000 28 H 1.781673 1.786449 0.000000 Stoichiometry C11H14O3 Framework group C1[X(C11H14O3)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.132348 0.103200 0.604666 2 8 0 4.195407 -0.647155 -0.152182 3 6 0 2.882260 -0.291099 -0.083205 4 6 0 2.384718 0.752272 0.689299 5 6 0 1.015300 1.016811 0.678174 6 6 0 0.131195 0.265882 -0.084420 7 6 0 0.654012 -0.776247 -0.852503 8 6 0 2.005696 -1.056428 -0.855039 9 1 0 2.409121 -1.865660 -1.450869 10 1 0 -0.002309 -1.380776 -1.469347 11 6 0 -1.332370 0.620236 -0.122745 12 6 0 -2.262656 -0.571602 0.166429 13 6 0 -3.734269 -0.200216 0.289220 14 6 0 -4.662085 -1.250225 0.853325 15 1 0 -5.687013 -1.047667 0.544831 16 1 0 -4.361664 -2.263577 0.578461 17 1 0 -4.624793 -1.178787 1.944683 18 8 0 -4.157113 0.898563 -0.016729 19 1 0 -2.183588 -1.339294 -0.613436 20 1 0 -1.967791 -1.057300 1.101477 21 8 0 -1.619231 1.191711 -1.404811 22 1 0 -2.540726 1.496784 -1.353882 23 1 0 -1.520594 1.375736 0.649910 24 1 0 0.636249 1.831367 1.284325 25 1 0 3.038505 1.359169 1.299090 26 1 0 6.104723 -0.333624 0.389719 27 1 0 5.135101 1.155930 0.308271 28 1 0 4.927368 0.027256 1.677337 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1707236 0.2591231 0.2533424 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 490 symmetry adapted cartesian basis functions of A symmetry. There are 462 symmetry adapted basis functions of A symmetry. 462 basis functions, 700 primitive gaussians, 490 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 855.6116442535 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 462 RedAO= T EigKep= 1.50D-06 NBF= 462 NBsUse= 461 1.00D-06 EigRej= 8.95D-07 NBFU= 461 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385083/Gau-70316.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999912 -0.013222 -0.000147 -0.001408 Ang= -1.52 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -653.463819988 A.U. after 13 cycles NFock= 13 Conv=0.87D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000569158 -0.000529234 -0.000107995 2 8 -0.000761491 0.000243354 -0.000891566 3 6 -0.001294760 0.000075703 0.000035324 4 6 0.001796871 -0.001189546 0.000141982 5 6 -0.000538474 -0.001004326 -0.000712980 6 6 0.001119539 0.000087599 -0.000798137 7 6 -0.001526743 0.001337955 0.003167176 8 6 -0.001304623 0.000384515 0.000804175 9 1 -0.000069593 0.000076170 -0.000146864 10 1 0.000632689 0.000313461 -0.000916266 11 6 0.002605665 0.000597292 0.003238981 12 6 0.002610922 -0.000588177 -0.000825047 13 6 0.001432732 0.001646628 -0.001958375 14 6 0.000316613 -0.000811764 0.000457686 15 1 -0.000894000 0.000694540 0.000218472 16 1 0.000662992 0.000273504 -0.000062212 17 1 -0.000896630 -0.001101632 0.000027301 18 8 -0.003235262 0.000998027 -0.000786242 19 1 0.000221963 0.000147443 -0.001367653 20 1 -0.001507908 -0.001041332 0.000234760 21 8 0.003518670 -0.001553331 0.003209276 22 1 -0.002600028 0.000698025 -0.001423586 23 1 -0.000345907 -0.000334534 -0.000213253 24 1 0.000648497 0.000397743 -0.000493504 25 1 0.000229808 0.000014938 -0.000131848 26 1 -0.000269487 -0.000252351 -0.000296870 27 1 0.000185946 0.000270577 -0.000125760 28 1 -0.000168842 0.000148753 -0.000276978 ------------------------------------------------------------------- Cartesian Forces: Max 0.003518670 RMS 0.001207536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003759847 RMS 0.001060099 Search for a local minimum. Step number 16 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 DE= -6.52D-04 DEPred=-4.28D-04 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 3.48D-01 DXNew= 8.4853D-01 1.0431D+00 Trust test= 1.52D+00 RLast= 3.48D-01 DXMaxT set to 8.49D-01 ITU= 1 -1 0 1 1 1 1 1 1 -1 1 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00098 0.00267 0.00369 0.00548 Eigenvalues --- 0.00942 0.01078 0.01389 0.01524 0.01745 Eigenvalues --- 0.01765 0.01765 0.01768 0.01784 0.01841 Eigenvalues --- 0.02018 0.02859 0.03923 0.04958 0.05128 Eigenvalues --- 0.05847 0.06471 0.07165 0.08339 0.09457 Eigenvalues --- 0.09724 0.10279 0.13350 0.15826 0.15919 Eigenvalues --- 0.15991 0.15994 0.16004 0.16041 0.16072 Eigenvalues --- 0.16165 0.16218 0.16298 0.16752 0.18957 Eigenvalues --- 0.21661 0.21975 0.23046 0.23953 0.24174 Eigenvalues --- 0.24973 0.25453 0.26978 0.27938 0.28396 Eigenvalues --- 0.28931 0.30646 0.31783 0.32315 0.33229 Eigenvalues --- 0.34081 0.34650 0.34774 0.34795 0.34800 Eigenvalues --- 0.34810 0.34814 0.34819 0.34834 0.34851 Eigenvalues --- 0.34913 0.34974 0.35690 0.36289 0.39005 Eigenvalues --- 0.40116 0.40816 0.41738 0.42575 0.44808 Eigenvalues --- 0.48044 0.56461 0.74239 RFO step: Lambda=-1.39815515D-03 EMin= 9.92925274D-07 Quartic linear search produced a step of 1.73900. Iteration 1 RMS(Cart)= 0.15989326 RMS(Int)= 0.01311295 Iteration 2 RMS(Cart)= 0.03344374 RMS(Int)= 0.00039762 Iteration 3 RMS(Cart)= 0.00052845 RMS(Int)= 0.00026357 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00026357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68162 0.00090 0.00447 0.00336 0.00783 2.68945 R2 2.05497 0.00032 0.00035 0.00084 0.00119 2.05616 R3 2.06672 0.00033 0.00070 0.00124 0.00193 2.06866 R4 2.06872 -0.00018 -0.00021 -0.00072 -0.00093 2.06779 R5 2.57439 0.00221 0.00823 0.01026 0.01849 2.59288 R6 2.62728 0.00253 0.00246 0.00484 0.00720 2.63448 R7 2.63874 0.00215 0.00491 0.00436 0.00917 2.64790 R8 2.63575 0.00021 0.00030 0.00122 0.00152 2.63728 R9 2.04196 0.00013 0.00095 -0.00014 0.00082 2.04278 R10 2.62331 0.00118 -0.00172 0.00081 -0.00080 2.62251 R11 2.04807 0.00061 0.00308 0.00121 0.00429 2.05236 R12 2.63840 0.00308 0.00520 0.01027 0.01558 2.65398 R13 2.84657 0.00197 -0.00774 0.01409 0.00635 2.85292 R14 2.60862 0.00222 0.00191 0.00676 0.00867 2.61728 R15 2.04990 -0.00075 0.00033 -0.00405 -0.00372 2.04618 R16 2.04634 0.00003 0.00040 -0.00001 0.00039 2.04673 R17 2.90891 -0.00374 -0.01437 -0.00033 -0.01470 2.89421 R18 2.70737 -0.00052 0.00259 -0.00912 -0.00653 2.70084 R19 2.07285 0.00002 -0.00265 0.00296 0.00031 2.07316 R20 2.87751 -0.00335 -0.00619 -0.00869 -0.01487 2.86263 R21 2.07336 -0.00086 -0.00327 0.00026 -0.00301 2.07035 R22 2.06764 0.00147 0.00484 0.00002 0.00486 2.07251 R23 2.85441 0.00102 0.00161 0.00075 0.00235 2.85676 R24 2.29873 -0.00188 0.00025 -0.00117 -0.00092 2.29782 R25 2.05857 -0.00032 -0.00027 -0.00164 -0.00191 2.05665 R26 2.06377 -0.00061 -0.00375 0.00079 -0.00296 2.06081 R27 2.06798 0.00085 0.00283 0.00071 0.00354 2.07153 R28 1.83685 -0.00294 -0.00436 -0.00551 -0.00987 1.82697 A1 1.84685 0.00039 0.00134 -0.00093 0.00041 1.84727 A2 1.94561 -0.00030 -0.00325 -0.00199 -0.00523 1.94038 A3 1.94152 0.00041 0.00084 0.00322 0.00407 1.94559 A4 1.90799 -0.00006 0.00132 0.00067 0.00199 1.90998 A5 1.91054 -0.00037 -0.00002 -0.00120 -0.00123 1.90931 A6 1.91007 -0.00006 -0.00013 0.00016 0.00003 1.91010 A7 2.06148 0.00175 -0.00445 0.00588 0.00144 2.06291 A8 2.17636 0.00029 -0.00693 0.00246 -0.00447 2.17189 A9 2.01957 0.00034 0.00391 -0.00046 0.00345 2.02301 A10 2.08725 -0.00064 0.00301 -0.00194 0.00096 2.08821 A11 2.08204 0.00073 0.00004 0.00407 0.00409 2.08613 A12 2.11594 -0.00015 -0.00029 0.00032 -0.00004 2.11589 A13 2.08520 -0.00058 0.00024 -0.00433 -0.00416 2.08104 A14 2.12596 0.00028 -0.00279 -0.00118 -0.00375 2.12221 A15 2.07313 -0.00015 -0.00153 0.00017 -0.00150 2.07164 A16 2.08410 -0.00012 0.00433 0.00102 0.00521 2.08931 A17 2.05725 -0.00015 0.00537 0.00064 0.00553 2.06278 A18 2.10077 0.00021 0.00974 0.00709 0.01579 2.11656 A19 2.12400 -0.00005 -0.01431 -0.00509 -0.02040 2.10361 A20 2.11668 -0.00022 -0.00247 -0.00137 -0.00362 2.11306 A21 2.09698 -0.00037 -0.00606 -0.00470 -0.01093 2.08605 A22 2.06950 0.00059 0.00857 0.00592 0.01432 2.08381 A23 2.09719 -0.00000 -0.00309 -0.00021 -0.00326 2.09393 A24 2.07129 -0.00014 0.00038 -0.00063 -0.00027 2.07102 A25 2.11470 0.00014 0.00272 0.00083 0.00352 2.11823 A26 1.98260 -0.00093 -0.02178 -0.01492 -0.03688 1.94572 A27 1.88719 0.00150 0.00069 0.00347 0.00362 1.89081 A28 1.88686 0.00005 0.01004 -0.00288 0.00700 1.89386 A29 1.93472 -0.00114 -0.00568 0.00293 -0.00307 1.93165 A30 1.87260 0.00039 0.00536 -0.00061 0.00475 1.87735 A31 1.89785 0.00017 0.01354 0.01304 0.02647 1.92432 A32 1.99366 -0.00376 -0.00769 0.00129 -0.00718 1.98648 A33 1.94407 -0.00005 -0.00123 -0.04337 -0.04506 1.89901 A34 1.91917 0.00125 -0.00381 0.02007 0.01586 1.93503 A35 1.87300 0.00127 0.00434 -0.01490 -0.01150 1.86150 A36 1.87528 0.00215 0.01078 0.03679 0.04723 1.92251 A37 1.85190 -0.00060 -0.00142 0.00214 0.00093 1.85283 A38 2.04228 -0.00002 -0.00176 0.00039 -0.00167 2.04061 A39 2.13645 -0.00302 -0.00067 -0.00639 -0.00736 2.12909 A40 2.10403 0.00306 0.00234 0.00733 0.00937 2.11340 A41 1.92081 -0.00022 -0.00338 0.00108 -0.00253 1.91827 A42 1.96282 -0.00034 0.00924 -0.02653 -0.01739 1.94542 A43 1.88192 0.00084 -0.00769 0.02345 0.01569 1.89761 A44 1.93915 -0.00044 0.00272 -0.01721 -0.01473 1.92442 A45 1.87795 0.00070 -0.00353 0.02840 0.02468 1.90263 A46 1.87779 -0.00045 0.00190 -0.00539 -0.00343 1.87436 A47 1.84224 0.00143 -0.00473 -0.00032 -0.00504 1.83720 D1 -3.12318 -0.00009 -0.00168 -0.03568 -0.03736 3.12264 D2 -1.05063 -0.00009 -0.00104 -0.03650 -0.03754 -1.08817 D3 1.08659 -0.00009 -0.00291 -0.03541 -0.03833 1.04826 D4 -0.01171 -0.00003 -0.01092 -0.03041 -0.04133 -0.05303 D5 3.13364 -0.00019 -0.00709 -0.05032 -0.05742 3.07622 D6 -3.13865 -0.00020 0.00342 -0.02283 -0.01934 3.12519 D7 0.00010 0.00002 0.00088 -0.00034 0.00048 0.00058 D8 -0.00095 -0.00004 -0.00055 -0.00219 -0.00268 -0.00363 D9 3.13780 0.00019 -0.00308 0.02029 0.01714 -3.12825 D10 3.14035 0.00006 -0.00128 0.00914 0.00795 -3.13488 D11 -0.00321 -0.00002 0.00242 0.00210 0.00445 0.00124 D12 0.00231 -0.00009 0.00235 -0.00970 -0.00730 -0.00499 D13 -3.14125 -0.00017 0.00605 -0.01674 -0.01081 3.13113 D14 0.00013 0.00022 -0.00825 0.01798 0.00959 0.00971 D15 3.14038 0.00025 -0.00540 0.02528 0.01955 -3.12326 D16 -3.13868 -0.00000 -0.00576 -0.00411 -0.00984 3.13467 D17 0.00158 0.00003 -0.00290 0.00319 0.00012 0.00170 D18 -0.00062 -0.00027 0.01471 -0.02110 -0.00626 -0.00688 D19 -3.09132 -0.00057 -0.00070 -0.07882 -0.08043 3.11143 D20 -3.14087 -0.00030 0.01185 -0.02843 -0.01631 3.12600 D21 0.05162 -0.00060 -0.00357 -0.08616 -0.09049 -0.03887 D22 0.00200 0.00014 -0.01279 0.00881 -0.00397 -0.00197 D23 -3.13169 0.00036 -0.01773 0.03052 0.01284 -3.11885 D24 3.09198 0.00045 0.00373 0.06772 0.07074 -3.12046 D25 -0.04171 0.00068 -0.00121 0.08943 0.08755 0.04584 D26 -2.25243 0.00030 0.22689 0.04074 0.26759 -1.98483 D27 1.87556 0.00129 0.24880 0.04457 0.29323 2.16879 D28 -0.17629 0.00025 0.22711 0.02883 0.25579 0.07950 D29 0.94205 -0.00001 0.21014 -0.01943 0.19089 1.13294 D30 -1.21315 0.00098 0.23205 -0.01560 0.21653 -0.99662 D31 3.01818 -0.00006 0.21036 -0.03133 0.17909 -3.08591 D32 -0.00287 0.00004 0.00452 0.00636 0.01074 0.00787 D33 3.14074 0.00012 0.00073 0.01358 0.01434 -3.12810 D34 3.13094 -0.00019 0.00930 -0.01506 -0.00616 3.12478 D35 -0.00864 -0.00011 0.00551 -0.00784 -0.00255 -0.01119 D36 3.02559 0.00093 0.02496 0.06461 0.08925 3.11484 D37 -1.13203 -0.00021 0.02405 0.01237 0.03660 -1.09543 D38 0.91587 -0.00019 0.01913 0.00112 0.02008 0.93595 D39 -1.12856 0.00136 0.00553 0.06059 0.06602 -1.06254 D40 0.99700 0.00023 0.00461 0.00834 0.01338 1.01037 D41 3.04490 0.00025 -0.00030 -0.00290 -0.00315 3.04175 D42 0.94131 0.00117 0.02193 0.07763 0.09932 1.04063 D43 3.06687 0.00003 0.02101 0.02539 0.04667 3.11355 D44 -1.16841 0.00005 0.01610 0.01414 0.03014 -1.13827 D45 -3.03306 -0.00056 -0.07108 -0.04502 -0.11628 3.13384 D46 1.06625 0.00033 -0.04013 -0.03056 -0.07056 0.99569 D47 -0.98828 0.00041 -0.05157 -0.03947 -0.09098 -1.07926 D48 -2.92364 -0.00092 0.07006 0.00451 0.07454 -2.84910 D49 0.18674 -0.00033 0.06668 0.05316 0.11959 0.30633 D50 1.19538 0.00074 0.07360 0.07080 0.14449 1.33987 D51 -1.97743 0.00132 0.07022 0.11946 0.18954 -1.78789 D52 -0.78974 -0.00021 0.06805 0.05788 0.12621 -0.66352 D53 2.32064 0.00037 0.06467 0.10653 0.17126 2.49190 D54 -2.75798 0.00083 0.04020 -0.10161 -0.06132 -2.81931 D55 -0.58591 -0.00015 0.04790 -0.14250 -0.09436 -0.68026 D56 1.48149 -0.00036 0.05076 -0.14968 -0.09891 1.38258 D57 0.41421 0.00037 0.04356 -0.14906 -0.10563 0.30859 D58 2.58629 -0.00061 0.05127 -0.18994 -0.13866 2.44763 D59 -1.62950 -0.00082 0.05413 -0.19712 -0.14321 -1.77271 Item Value Threshold Converged? Maximum Force 0.003760 0.000450 NO RMS Force 0.001060 0.000300 NO Maximum Displacement 0.700741 0.001800 NO RMS Displacement 0.188236 0.001200 NO Predicted change in Energy=-1.493585D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.124783 -0.464757 0.265009 2 8 0 0.174369 0.160322 1.542626 3 6 0 1.379893 0.204529 2.196387 4 6 0 2.555550 -0.375793 1.722478 5 6 0 3.731438 -0.251153 2.463703 6 6 0 3.760007 0.429359 3.672832 7 6 0 2.566717 1.005447 4.138224 8 6 0 1.392006 0.901415 3.411951 9 1 0 0.471898 1.354350 3.760253 10 1 0 2.569052 1.559451 5.068556 11 6 0 5.027322 0.526827 4.487455 12 6 0 4.901609 -0.230011 5.812989 13 6 0 6.158727 -0.197486 6.657582 14 6 0 6.263028 -1.216799 7.769094 15 1 0 7.015559 -0.903223 8.490093 16 1 0 5.303430 -1.365672 8.265354 17 1 0 6.561364 -2.179153 7.337199 18 8 0 7.041722 0.616541 6.467268 19 1 0 4.109500 0.234075 6.410893 20 1 0 4.587633 -1.266920 5.642581 21 8 0 5.307080 1.908959 4.720096 22 1 0 6.117299 1.919387 5.247471 23 1 0 5.843523 0.064644 3.918451 24 1 0 4.643248 -0.693698 2.073468 25 1 0 2.578151 -0.908620 0.782199 26 1 0 -0.913394 -0.404413 -0.055064 27 1 0 0.759453 0.059476 -0.456594 28 1 0 0.427394 -1.514827 0.320793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423196 0.000000 3 C 2.398639 1.372095 0.000000 4 C 2.835624 2.447405 1.394107 0.000000 5 C 4.229402 3.697355 2.410159 1.395586 0.000000 6 C 5.062367 4.179349 2.809872 2.429581 1.387770 7 C 4.808985 3.629696 2.412624 2.782764 2.395755 8 C 3.657256 2.350794 1.401211 2.416488 2.774983 9 H 3.955549 2.536157 2.142946 3.389325 3.857886 10 H 5.757251 4.486006 3.391057 3.865435 3.378563 11 C 6.545776 5.688365 4.319329 3.816998 2.525894 12 C 7.324838 6.382409 5.066667 4.717787 3.547881 13 C 8.794595 7.880567 6.549895 6.113095 4.845950 14 C 9.723935 8.816867 7.544551 7.142426 5.957231 15 H 10.739044 9.808176 8.520480 8.122221 6.894057 16 H 9.572647 8.592497 7.395406 7.165189 6.113303 17 H 9.715174 8.935543 7.678381 7.129077 5.956226 18 O 9.353143 8.462906 7.103977 6.604809 5.266822 19 H 7.357869 6.260249 5.021324 4.976740 3.994833 20 H 7.034115 6.190601 4.932647 4.504517 3.445304 21 O 7.234537 6.284804 4.969606 4.666553 3.498577 22 H 8.149805 7.220706 5.890065 5.511758 4.260627 23 H 6.806754 6.147602 4.786342 3.978322 2.583974 24 H 4.872316 4.580614 3.386947 2.140733 1.086060 25 H 2.546275 2.738440 2.162140 1.080990 2.142379 26 H 1.088071 2.013645 3.270934 3.897955 5.286032 27 H 1.094685 2.085515 2.728424 2.857233 4.178196 28 H 1.094227 2.088785 2.716853 2.791267 4.135896 6 7 8 9 10 6 C 0.000000 7 C 1.404424 0.000000 8 C 2.428647 1.385006 0.000000 9 H 3.416857 2.157050 1.083080 0.000000 10 H 2.154885 1.082794 2.136069 2.480278 0.000000 11 C 1.509701 2.530931 3.809533 4.686737 2.728934 12 C 2.513622 3.127764 4.400275 5.132861 3.032684 13 C 3.880145 4.549367 5.870548 6.568313 4.300883 14 C 5.074871 5.637757 6.870108 7.497920 5.352189 15 H 5.964931 6.509530 7.789005 8.383766 6.127243 16 H 5.166774 5.490446 6.632831 7.144100 5.123737 17 H 5.299012 6.027629 7.184688 7.896948 5.921356 18 O 4.314344 5.059779 6.429262 7.143870 4.780193 19 H 2.767176 2.853107 4.101679 4.638217 2.435461 20 H 2.728047 3.392763 4.459755 5.230056 3.520305 21 O 2.383152 2.943551 4.249022 4.960632 2.782153 22 H 3.202576 3.830449 5.170473 5.865290 3.570940 23 H 2.129410 3.416265 4.557711 5.526547 3.778803 24 H 2.144606 3.385600 3.860893 4.943673 4.283634 25 H 3.397459 3.863507 3.405695 4.292567 4.946141 26 H 6.035980 5.628725 4.363513 4.423677 6.498898 27 H 5.117841 5.027268 4.009317 4.420541 6.004320 28 H 5.111001 5.049878 4.040291 4.479290 6.048069 11 12 13 14 15 11 C 0.000000 12 C 1.531550 0.000000 13 C 2.552284 1.514841 0.000000 14 C 3.916166 2.579450 1.511734 0.000000 15 H 4.692467 3.476908 2.142504 1.088335 0.000000 16 H 4.234419 2.732267 2.163591 1.090534 1.787666 17 H 4.218608 2.979457 2.133308 1.096204 1.778611 18 O 2.825866 2.392659 1.215952 2.379549 2.530255 19 H 2.151212 1.095583 2.108656 2.930431 3.749893 20 H 2.178341 1.096723 2.154589 2.707678 3.759711 21 O 1.429222 2.435983 2.986011 4.469965 5.004013 22 H 1.924811 2.533303 2.543871 4.026845 4.391879 23 H 1.097071 2.136188 2.769640 4.079894 4.817712 24 H 2.732129 3.777005 4.853555 5.944533 6.844329 25 H 4.667748 5.582814 6.917106 7.905061 8.893945 26 H 7.536165 8.263093 9.752811 10.647932 11.667768 27 H 6.548033 7.519902 8.934746 9.978986 10.959419 28 H 6.533663 7.199553 8.645141 9.466817 10.512632 16 17 18 19 20 16 H 0.000000 17 H 1.762277 0.000000 18 O 3.191228 2.967058 0.000000 19 H 2.724644 3.562772 2.957598 0.000000 20 H 2.720488 2.756722 3.201576 1.752684 0.000000 21 O 4.826186 5.013494 2.780636 2.664250 3.384493 22 H 4.534491 4.621925 2.009943 2.867941 3.556479 23 H 4.607936 4.151838 2.869973 3.041022 2.514547 24 H 6.263133 5.795913 5.174445 4.467539 3.615279 25 H 7.977070 7.774848 7.387124 5.944155 5.271594 26 H 10.430833 10.661485 10.337651 8.212535 7.966704 27 H 9.937361 9.970799 9.365741 7.643015 7.322173 28 H 9.322769 9.343279 9.277458 7.328430 6.759472 21 22 23 24 25 21 O 0.000000 22 H 0.966792 0.000000 23 H 2.081323 2.298112 0.000000 24 H 3.770827 4.367532 2.328026 0.000000 25 H 5.558132 6.360962 4.630980 2.445035 0.000000 26 H 8.176071 9.107555 7.852691 5.957399 3.625758 27 H 7.134397 8.043764 6.707370 4.695993 2.404055 28 H 7.408610 8.272907 6.691212 4.638917 2.281696 26 27 28 26 H 0.000000 27 H 1.781807 0.000000 28 H 1.781011 1.786903 0.000000 Stoichiometry C11H14O3 Framework group C1[X(C11H14O3)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.104797 -0.513052 0.453924 2 8 0 4.176648 -0.290915 -0.601860 3 6 0 2.857417 -0.100868 -0.276043 4 6 0 2.347459 -0.169771 1.019615 5 6 0 0.988319 0.060784 1.236971 6 6 0 0.123059 0.347443 0.190521 7 6 0 0.651581 0.409979 -1.109156 8 6 0 1.999433 0.194378 -1.343790 9 1 0 2.414330 0.253615 -2.342497 10 1 0 -0.000115 0.652938 -1.939039 11 6 0 -1.352773 0.557623 0.429147 12 6 0 -2.188990 -0.549876 -0.218797 13 6 0 -3.678468 -0.410643 0.019560 14 6 0 -4.529702 -1.633545 -0.235878 15 1 0 -5.571836 -1.342045 -0.351884 16 1 0 -4.189933 -2.179362 -1.116733 17 1 0 -4.441369 -2.309394 0.622661 18 8 0 -4.177201 0.636322 0.385165 19 1 0 -2.040064 -0.515992 -1.303681 20 1 0 -1.845304 -1.539511 0.105708 21 8 0 -1.715463 1.836476 -0.095892 22 1 0 -2.663581 1.921399 0.073066 23 1 0 -1.539129 0.523950 1.509750 24 1 0 0.608657 0.020732 2.253720 25 1 0 2.988266 -0.383519 1.863545 26 1 0 6.071157 -0.655852 -0.025300 27 1 0 5.154932 0.350659 1.124615 28 1 0 4.849329 -1.407390 1.030317 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0967262 0.2614509 0.2583135 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 490 symmetry adapted cartesian basis functions of A symmetry. There are 462 symmetry adapted basis functions of A symmetry. 462 basis functions, 700 primitive gaussians, 490 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 857.4153187374 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 462 RedAO= T EigKep= 1.74D-06 NBF= 462 NBsUse= 461 1.00D-06 EigRej= 8.08D-07 NBFU= 461 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385083/Gau-70316.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.906471 -0.422249 -0.000497 -0.004138 Ang= -49.96 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -653.464689289 A.U. after 15 cycles NFock= 15 Conv=0.59D-08 -V/T= 2.0041 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 0.000402849 0.000832218 0.001768612 2 8 0.003882224 -0.000737142 0.001517947 3 6 -0.002229132 0.000489145 -0.002587907 4 6 -0.001141169 0.001150850 0.000107214 5 6 -0.000206767 -0.000220907 0.000113980 6 6 -0.002892259 -0.000224595 0.001571381 7 6 0.000600777 -0.001371059 -0.003635013 8 6 0.001978931 -0.001418715 -0.000756354 9 1 0.000195235 0.000000910 0.000025042 10 1 -0.000125475 0.000531322 0.000024739 11 6 -0.002558595 0.002662055 -0.002344400 12 6 -0.000130304 -0.000402913 0.000422994 13 6 -0.000238678 -0.001253452 0.002702029 14 6 0.001592257 0.000322860 -0.000801170 15 1 0.000569270 -0.000491610 -0.000010582 16 1 -0.001090857 -0.000355973 0.000067689 17 1 -0.000439374 0.000537543 0.000575910 18 8 0.000841123 -0.000515963 -0.000140880 19 1 -0.001023493 -0.000640969 0.001345774 20 1 0.001195242 0.001132883 0.000625185 21 8 -0.001488430 -0.003071132 -0.001848779 22 1 0.002685638 0.001374240 0.001725114 23 1 0.000685924 0.001454176 -0.001325204 24 1 -0.000568833 0.000286795 0.000559235 25 1 -0.000220476 0.000147852 0.000057142 26 1 0.000139711 0.000013478 0.000047089 27 1 0.000021783 -0.000231236 0.000203589 28 1 -0.000437124 -0.000000661 -0.000010378 ------------------------------------------------------------------- Cartesian Forces: Max 0.003882224 RMS 0.001309657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005198843 RMS 0.001099151 Search for a local minimum. Step number 17 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -8.69D-04 DEPred=-1.49D-03 R= 5.82D-01 TightC=F SS= 1.41D+00 RLast= 7.99D-01 DXNew= 1.4270D+00 2.3959D+00 Trust test= 5.82D-01 RLast= 7.99D-01 DXMaxT set to 1.43D+00 ITU= 1 1 -1 0 1 1 1 1 1 1 -1 1 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00133 0.00266 0.00369 0.00569 Eigenvalues --- 0.00973 0.01163 0.01397 0.01561 0.01744 Eigenvalues --- 0.01765 0.01765 0.01776 0.01785 0.01856 Eigenvalues --- 0.02117 0.03066 0.04162 0.05202 0.05257 Eigenvalues --- 0.05989 0.06552 0.07120 0.08064 0.09424 Eigenvalues --- 0.09727 0.10278 0.13329 0.15780 0.15908 Eigenvalues --- 0.15990 0.15993 0.16024 0.16035 0.16087 Eigenvalues --- 0.16161 0.16222 0.16285 0.16787 0.18493 Eigenvalues --- 0.21528 0.21990 0.23030 0.23951 0.24115 Eigenvalues --- 0.24959 0.25460 0.27381 0.27865 0.28563 Eigenvalues --- 0.29163 0.30764 0.32187 0.32315 0.33181 Eigenvalues --- 0.34459 0.34640 0.34769 0.34797 0.34801 Eigenvalues --- 0.34811 0.34813 0.34818 0.34843 0.34854 Eigenvalues --- 0.34895 0.34948 0.35668 0.36628 0.39579 Eigenvalues --- 0.40593 0.41062 0.41737 0.44265 0.45343 Eigenvalues --- 0.49362 0.57723 0.74186 RFO step: Lambda=-1.22231752D-03 EMin= 5.65177919D-07 Quartic linear search produced a step of -0.21286. Iteration 1 RMS(Cart)= 0.14578922 RMS(Int)= 0.02003232 Iteration 2 RMS(Cart)= 0.05976311 RMS(Int)= 0.00092270 Iteration 3 RMS(Cart)= 0.00148308 RMS(Int)= 0.00006139 Iteration 4 RMS(Cart)= 0.00000104 RMS(Int)= 0.00006139 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68945 -0.00208 -0.00167 -0.00320 -0.00487 2.68459 R2 2.05616 -0.00015 -0.00025 0.00003 -0.00022 2.05594 R3 2.06866 -0.00023 -0.00041 0.00007 -0.00034 2.06832 R4 2.06779 -0.00012 0.00020 -0.00017 0.00003 2.06782 R5 2.59288 -0.00520 -0.00394 -0.00816 -0.01209 2.58079 R6 2.63448 -0.00230 -0.00153 -0.00191 -0.00343 2.63105 R7 2.64790 -0.00230 -0.00195 0.00117 -0.00077 2.64714 R8 2.63728 -0.00004 -0.00032 0.00118 0.00086 2.63813 R9 2.04278 -0.00013 -0.00017 -0.00025 -0.00042 2.04235 R10 2.62251 -0.00009 0.00017 -0.00308 -0.00293 2.61958 R11 2.05236 -0.00080 -0.00091 0.00098 0.00007 2.05242 R12 2.65398 -0.00337 -0.00332 -0.00237 -0.00570 2.64827 R13 2.85292 0.00109 -0.00135 -0.00635 -0.00770 2.84522 R14 2.61728 -0.00237 -0.00184 -0.00411 -0.00595 2.61133 R15 2.04618 0.00029 0.00079 0.00153 0.00232 2.04851 R16 2.04673 -0.00016 -0.00008 -0.00028 -0.00036 2.04636 R17 2.89421 0.00486 0.00313 -0.00028 0.00285 2.89706 R18 2.70084 -0.00143 0.00139 -0.00220 -0.00081 2.70003 R19 2.07316 0.00059 -0.00007 -0.00099 -0.00105 2.07211 R20 2.86263 0.00232 0.00317 -0.00161 0.00155 2.86419 R21 2.07035 0.00120 0.00064 -0.00005 0.00059 2.07094 R22 2.07251 -0.00151 -0.00104 0.00181 0.00077 2.07328 R23 2.85676 -0.00009 -0.00050 0.00098 0.00047 2.85724 R24 2.29782 0.00029 0.00020 -0.00146 -0.00127 2.29655 R25 2.05665 0.00024 0.00041 0.00055 0.00096 2.05761 R26 2.06081 0.00104 0.00063 -0.00157 -0.00094 2.05987 R27 2.07153 -0.00082 -0.00075 0.00123 0.00048 2.07200 R28 1.82697 0.00321 0.00210 0.00037 0.00247 1.82945 A1 1.84727 -0.00010 -0.00009 0.00027 0.00019 1.84745 A2 1.94038 0.00008 0.00111 0.00007 0.00118 1.94156 A3 1.94559 0.00009 -0.00087 0.00086 -0.00001 1.94558 A4 1.90998 0.00008 -0.00042 0.00019 -0.00024 1.90974 A5 1.90931 -0.00022 0.00026 -0.00172 -0.00146 1.90785 A6 1.91010 0.00006 -0.00001 0.00029 0.00028 1.91038 A7 2.06291 -0.00008 -0.00031 0.00122 0.00092 2.06383 A8 2.17189 0.00116 0.00095 0.00216 0.00309 2.17499 A9 2.02301 -0.00100 -0.00073 -0.00280 -0.00355 2.01946 A10 2.08821 -0.00016 -0.00021 0.00072 0.00052 2.08873 A11 2.08613 -0.00074 -0.00087 -0.00189 -0.00276 2.08337 A12 2.11589 0.00013 0.00001 0.00063 0.00065 2.11654 A13 2.08104 0.00061 0.00089 0.00131 0.00220 2.08324 A14 2.12221 0.00037 0.00080 -0.00045 0.00032 2.12253 A15 2.07164 0.00008 0.00032 -0.00157 -0.00124 2.07040 A16 2.08931 -0.00045 -0.00111 0.00203 0.00094 2.09025 A17 2.06278 -0.00085 -0.00118 0.00251 0.00138 2.06415 A18 2.11656 -0.00076 -0.00336 0.01367 0.01042 2.12699 A19 2.10361 0.00162 0.00434 -0.01602 -0.01156 2.09205 A20 2.11306 0.00045 0.00077 -0.00144 -0.00069 2.11237 A21 2.08605 -0.00000 0.00233 -0.00754 -0.00519 2.08087 A22 2.08381 -0.00046 -0.00305 0.00890 0.00588 2.08970 A23 2.09393 0.00093 0.00069 0.00058 0.00127 2.09520 A24 2.07102 -0.00035 0.00006 -0.00156 -0.00150 2.06952 A25 2.11823 -0.00058 -0.00075 0.00098 0.00024 2.11846 A26 1.94572 0.00084 0.00785 -0.01736 -0.00947 1.93625 A27 1.89081 0.00023 -0.00077 0.00932 0.00865 1.89946 A28 1.89386 -0.00093 -0.00149 0.00090 -0.00055 1.89331 A29 1.93165 0.00009 0.00065 0.00098 0.00170 1.93335 A30 1.87735 0.00046 -0.00101 0.00699 0.00598 1.88333 A31 1.92432 -0.00072 -0.00563 -0.00097 -0.00659 1.91773 A32 1.98648 0.00347 0.00153 0.00330 0.00487 1.99136 A33 1.89901 0.00011 0.00959 0.00567 0.01524 1.91425 A34 1.93503 -0.00078 -0.00338 -0.00542 -0.00871 1.92632 A35 1.86150 -0.00092 0.00245 0.00648 0.00895 1.87045 A36 1.92251 -0.00222 -0.01005 -0.00245 -0.01245 1.91006 A37 1.85283 0.00015 -0.00020 -0.00774 -0.00790 1.84492 A38 2.04061 -0.00005 0.00036 -0.00022 0.00009 2.04070 A39 2.12909 0.00064 0.00157 -0.00201 -0.00049 2.12861 A40 2.11340 -0.00059 -0.00200 0.00244 0.00040 2.11381 A41 1.91827 0.00056 0.00054 0.00149 0.00196 1.92023 A42 1.94542 -0.00037 0.00370 0.01042 0.01409 1.95951 A43 1.89761 0.00025 -0.00334 -0.01011 -0.01346 1.88416 A44 1.92442 0.00030 0.00314 0.00675 0.00980 1.93422 A45 1.90263 -0.00045 -0.00525 -0.00761 -0.01290 1.88973 A46 1.87436 -0.00032 0.00073 -0.00170 -0.00094 1.87342 A47 1.83720 0.00244 0.00107 0.00955 0.01062 1.84782 D1 3.12264 0.00029 0.00795 0.02975 0.03770 -3.12285 D2 -1.08817 0.00037 0.00799 0.03017 0.03816 -1.05001 D3 1.04826 0.00057 0.00816 0.03119 0.03935 1.08761 D4 -0.05303 0.00056 0.00880 0.04542 0.05422 0.00119 D5 3.07622 0.00084 0.01222 0.05239 0.06461 3.14084 D6 3.12519 0.00044 0.00412 0.01050 0.01461 3.13980 D7 0.00058 0.00027 -0.00010 0.00666 0.00660 0.00717 D8 -0.00363 0.00016 0.00057 0.00331 0.00386 0.00023 D9 -3.12825 -0.00001 -0.00365 -0.00053 -0.00415 -3.13240 D10 -3.13488 -0.00033 -0.00169 -0.00742 -0.00912 3.13918 D11 0.00124 -0.00034 -0.00095 -0.00775 -0.00866 -0.00742 D12 -0.00499 -0.00006 0.00155 -0.00079 0.00074 -0.00426 D13 3.13113 -0.00007 0.00230 -0.00113 0.00120 3.13233 D14 0.00971 -0.00007 -0.00204 -0.00241 -0.00439 0.00532 D15 -3.12326 -0.00009 -0.00416 -0.00332 -0.00736 -3.13061 D16 3.13467 0.00009 0.00209 0.00135 0.00345 3.13812 D17 0.00170 0.00008 -0.00003 0.00044 0.00048 0.00219 D18 -0.00688 -0.00011 0.00133 -0.00105 0.00024 -0.00664 D19 3.11143 0.00032 0.01712 0.00635 0.02380 3.13523 D20 3.12600 -0.00010 0.00347 -0.00015 0.00323 3.12924 D21 -0.03887 0.00034 0.01926 0.00725 0.02679 -0.01208 D22 -0.00197 0.00022 0.00084 0.00363 0.00446 0.00249 D23 -3.11885 0.00033 -0.00273 0.00687 0.00410 -3.11475 D24 -3.12046 -0.00018 -0.01506 -0.00412 -0.01890 -3.13937 D25 0.04584 -0.00007 -0.01864 -0.00088 -0.01927 0.02657 D26 -1.98483 0.00045 -0.05696 0.33117 0.27422 -1.71062 D27 2.16879 -0.00035 -0.06242 0.33474 0.27237 2.44115 D28 0.07950 0.00092 -0.05445 0.33003 0.27562 0.35512 D29 1.13294 0.00086 -0.04063 0.33900 0.29831 1.43125 D30 -0.99662 0.00006 -0.04609 0.34257 0.29647 -0.70016 D31 -3.08591 0.00133 -0.03812 0.33786 0.29972 -2.78619 D32 0.00787 -0.00013 -0.00229 -0.00274 -0.00498 0.00289 D33 -3.12810 -0.00012 -0.00305 -0.00238 -0.00545 -3.13355 D34 3.12478 -0.00024 0.00131 -0.00620 -0.00476 3.12002 D35 -0.01119 -0.00022 0.00054 -0.00585 -0.00523 -0.01642 D36 3.11484 -0.00132 -0.01900 -0.00207 -0.02105 3.09379 D37 -1.09543 -0.00022 -0.00779 0.01210 0.00432 -1.09111 D38 0.93595 -0.00041 -0.00427 0.00301 -0.00126 0.93469 D39 -1.06254 -0.00041 -0.01405 -0.00125 -0.01532 -1.07786 D40 1.01037 0.00070 -0.00285 0.01293 0.01005 1.02043 D41 3.04175 0.00051 0.00067 0.00383 0.00448 3.04623 D42 1.04063 -0.00096 -0.02114 0.00251 -0.01861 1.02202 D43 3.11355 0.00015 -0.00993 0.01669 0.00676 3.12030 D44 -1.13827 -0.00004 -0.00642 0.00759 0.00118 -1.13708 D45 3.13384 0.00092 0.02475 -0.01431 0.01049 -3.13885 D46 0.99569 -0.00033 0.01502 0.00049 0.01548 1.01117 D47 -1.07926 -0.00049 0.01937 -0.00818 0.01118 -1.06809 D48 -2.84910 0.00067 -0.01587 0.00860 -0.00725 -2.85634 D49 0.30633 0.00018 -0.02546 -0.00876 -0.03414 0.27218 D50 1.33987 -0.00092 -0.03076 -0.00487 -0.03568 1.30419 D51 -1.78789 -0.00141 -0.04035 -0.02223 -0.06258 -1.85047 D52 -0.66352 0.00051 -0.02687 0.00194 -0.02498 -0.68850 D53 2.49190 0.00002 -0.03645 -0.01543 -0.05188 2.44002 D54 -2.81931 -0.00057 0.01305 0.03407 0.04708 -2.77223 D55 -0.68026 -0.00006 0.02009 0.05079 0.07090 -0.60937 D56 1.38258 -0.00051 0.02105 0.04856 0.06956 1.45214 D57 0.30859 -0.00008 0.02248 0.05123 0.07373 0.38231 D58 2.44763 0.00044 0.02952 0.06795 0.09754 2.54518 D59 -1.77271 -0.00002 0.03048 0.06572 0.09620 -1.67650 Item Value Threshold Converged? Maximum Force 0.005199 0.000450 NO RMS Force 0.001099 0.000300 NO Maximum Displacement 0.646043 0.001800 NO RMS Displacement 0.201021 0.001200 NO Predicted change in Energy=-1.086763D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.141093 -0.582986 0.326250 2 8 0 0.226590 0.246374 1.476474 3 6 0 1.409497 0.286686 2.157822 4 6 0 2.549954 -0.430116 1.805645 5 6 0 3.703973 -0.304918 2.581203 6 6 0 3.742288 0.512433 3.700166 7 6 0 2.586031 1.227976 4.039288 8 6 0 1.434926 1.121808 3.282179 9 1 0 0.540624 1.677745 3.534777 10 1 0 2.606353 1.891069 4.896610 11 6 0 4.981224 0.645513 4.545292 12 6 0 4.903046 -0.261495 5.778782 13 6 0 6.144623 -0.232843 6.647632 14 6 0 6.306493 -1.355295 7.647630 15 1 0 6.989591 -1.053129 8.439873 16 1 0 5.352091 -1.680295 8.061960 17 1 0 6.744819 -2.213438 7.124490 18 8 0 6.983299 0.640364 6.542551 19 1 0 4.060153 0.044291 6.408869 20 1 0 4.690499 -1.295446 5.479670 21 8 0 5.131923 2.013083 4.930633 22 1 0 5.937319 2.049952 5.466542 23 1 0 5.844810 0.329044 3.948293 24 1 0 4.589808 -0.861552 2.289554 25 1 0 2.561562 -1.075300 0.938664 26 1 0 -0.865887 -0.448357 -0.062995 27 1 0 0.868469 -0.282396 -0.434352 28 1 0 0.293190 -1.636516 0.579844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420621 0.000000 3 C 2.391617 1.365696 0.000000 4 C 2.831006 2.442133 1.392292 0.000000 5 C 4.225666 3.690060 2.407046 1.396039 0.000000 6 C 5.054885 4.168420 2.805656 2.428841 1.386221 7 C 4.800413 3.619187 2.410431 2.782037 2.392817 8 C 3.649362 2.342441 1.400805 2.414934 2.770468 9 H 3.945273 2.526668 2.141493 3.386795 3.853185 10 H 5.752100 4.479466 3.392267 3.865895 3.374647 11 C 6.537309 5.673050 4.311150 3.817554 2.528307 12 C 7.246355 6.374717 5.061298 4.620745 3.415285 13 C 8.724956 7.873603 6.545970 6.033688 4.743186 14 C 9.602669 8.809866 7.537551 7.006877 5.791812 15 H 10.627975 9.793662 8.508627 8.006966 6.758633 16 H 9.391475 8.564545 7.366948 6.968242 5.886141 17 H 9.616842 8.968727 7.706106 7.004801 5.790565 18 O 9.324955 8.454199 7.100578 6.575618 5.228749 19 H 7.262972 6.250245 5.015589 4.867795 3.860031 20 H 6.911038 6.191064 4.929787 4.339261 3.217995 21 O 7.269684 6.254180 4.952312 4.733005 3.596108 22 H 8.182372 7.196246 5.878598 5.570201 4.342629 23 H 6.817873 6.138495 4.783261 4.002916 2.618019 24 H 4.870651 4.574524 3.383812 2.140400 1.086096 25 H 2.544818 2.736450 2.160696 1.080765 2.143951 26 H 1.087954 2.011498 3.263385 3.893600 5.281664 27 H 1.094507 2.083953 2.708492 2.804782 4.139343 28 H 1.094243 2.086542 2.726694 2.837424 4.172773 6 7 8 9 10 6 C 0.000000 7 C 1.401406 0.000000 8 C 2.422803 1.381857 0.000000 9 H 3.411153 2.154185 1.082889 0.000000 10 H 2.149992 1.084023 2.137847 2.483412 0.000000 11 C 1.505626 2.516397 3.794541 4.669644 2.704598 12 C 2.503391 3.257748 4.491593 5.275125 3.269030 13 C 3.874817 4.647691 5.944964 6.689172 4.482904 14 C 5.064191 5.790964 6.994668 7.704554 5.638974 15 H 5.954896 6.630229 7.885840 8.550253 6.358914 16 H 5.140503 5.682519 6.785446 7.410941 5.505739 17 H 5.307688 6.217501 7.354059 8.155942 6.239978 18 O 4.312733 5.093877 6.453391 7.185466 4.840562 19 H 2.767176 3.031346 4.222446 4.828630 2.794825 20 H 2.708166 3.587638 4.612032 5.462961 3.851947 21 O 2.386857 2.809352 4.144823 4.810498 2.528745 22 H 3.209705 3.734144 5.089641 5.744091 3.383106 23 H 2.125040 3.381716 4.529819 5.488569 3.718445 24 H 2.143817 3.382724 3.856462 4.939079 4.278757 25 H 3.397190 3.862583 3.404211 4.289901 4.946381 26 H 6.026589 5.617344 4.353084 4.409370 6.490535 27 H 5.097532 5.024410 4.013136 4.438876 6.013597 28 H 5.123541 5.042835 4.026726 4.447154 6.035648 11 12 13 14 15 11 C 0.000000 12 C 1.533060 0.000000 13 C 2.558288 1.515663 0.000000 14 C 3.922254 2.580437 1.511985 0.000000 15 H 4.699647 3.473005 2.144521 1.088842 0.000000 16 H 4.232479 2.725351 2.173373 1.090036 1.793757 17 H 4.235107 3.002189 2.123767 1.096455 1.771006 18 O 2.827963 2.392519 1.215282 2.379479 2.543185 19 H 2.163968 1.095893 2.116323 2.922228 3.729734 20 H 2.173684 1.097131 2.146564 2.704638 3.755974 21 O 1.428792 2.438329 3.002970 4.484157 5.016708 22 H 1.932684 2.551471 2.578585 4.060683 4.424600 23 H 1.096513 2.141575 2.773452 4.090873 4.836860 24 H 2.740949 3.554278 4.669643 5.647988 6.604701 25 H 4.671587 5.437974 6.792670 7.688506 8.710687 26 H 7.524730 8.212299 9.707018 10.569736 11.591939 27 H 6.524770 7.408190 8.831464 9.800084 10.808054 28 H 6.550580 7.083107 8.545620 9.283992 10.342253 16 17 18 19 20 16 H 0.000000 17 H 1.761472 0.000000 18 O 3.217904 2.922279 0.000000 19 H 2.715882 3.580067 2.986294 0.000000 20 H 2.693331 2.787180 3.183395 1.748039 0.000000 21 O 4.847136 5.027715 2.812513 2.685147 3.382700 22 H 4.581859 4.645142 2.058836 2.904205 3.570213 23 H 4.604614 4.166828 2.850132 3.052952 2.513267 24 H 5.879803 5.463357 5.106127 4.250863 3.221062 25 H 7.674270 7.553769 7.341581 5.781211 5.020117 26 H 10.305135 10.615945 10.316408 8.148226 7.893803 27 H 9.707951 9.767113 9.323079 7.557992 7.114059 28 H 9.031969 9.208080 9.246384 7.140914 6.592493 21 22 23 24 25 21 O 0.000000 22 H 0.968102 0.000000 23 H 2.075859 2.296772 0.000000 24 H 3.941156 4.515074 2.396656 0.000000 25 H 5.663981 6.454813 4.670093 2.446298 0.000000 26 H 8.183443 9.115972 7.856732 5.955655 3.625436 27 H 7.226986 8.121184 6.659235 4.647951 2.319577 28 H 7.460716 8.326227 6.784568 4.688775 2.364155 26 27 28 26 H 0.000000 27 H 1.781415 0.000000 28 H 1.780006 1.786947 0.000000 Stoichiometry C11H14O3 Framework group C1[X(C11H14O3)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.046164 -0.839792 0.116414 2 8 0 4.184823 0.054524 -0.573843 3 6 0 2.863318 0.074078 -0.229794 4 6 0 2.291144 -0.723652 0.757485 5 6 0 0.924822 -0.612022 1.021353 6 6 0 0.118991 0.270891 0.319420 7 6 0 0.711579 1.067393 -0.669702 8 6 0 2.063017 0.975732 -0.943090 9 1 0 2.528151 1.593668 -1.701018 10 1 0 0.100834 1.781076 -1.210769 11 6 0 -1.356627 0.390195 0.593699 12 6 0 -2.169282 -0.431881 -0.413305 13 6 0 -3.663989 -0.415295 -0.162679 14 6 0 -4.485911 -1.479657 -0.853819 15 1 0 -5.526551 -1.165337 -0.915851 16 1 0 -4.096089 -1.726235 -1.841451 17 1 0 -4.437753 -2.391312 -0.246546 18 8 0 -4.184455 0.403286 0.569407 19 1 0 -2.006498 -0.042242 -1.424573 20 1 0 -1.814051 -1.469702 -0.434139 21 8 0 -1.726125 1.769240 0.537553 22 1 0 -2.676229 1.796474 0.721350 23 1 0 -1.557411 -0.009119 1.594986 24 1 0 0.493062 -1.232655 1.801097 25 1 0 2.885946 -1.421810 1.329184 26 1 0 6.038579 -0.676066 -0.298254 27 1 0 5.060702 -0.627145 1.189967 28 1 0 4.754013 -1.881917 -0.044809 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0398278 0.2664200 0.2567724 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 490 symmetry adapted cartesian basis functions of A symmetry. There are 462 symmetry adapted basis functions of A symmetry. 462 basis functions, 700 primitive gaussians, 490 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 858.2229017449 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 462 RedAO= T EigKep= 1.86D-06 NBF= 462 NBsUse= 461 1.00D-06 EigRej= 8.30D-07 NBFU= 461 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385083/Gau-70316.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.971139 -0.238493 0.003028 0.000516 Ang= -27.60 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -653.465295167 A.U. after 13 cycles NFock= 13 Conv=0.89D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073595 0.001019446 0.000283745 2 8 0.000236941 -0.000520707 -0.000485191 3 6 -0.001162853 0.000513731 0.000749625 4 6 0.000058181 -0.000152759 0.000947306 5 6 0.000715871 -0.001270006 -0.000852989 6 6 -0.003538125 0.004792606 -0.000211109 7 6 0.000003329 -0.000092955 -0.000093454 8 6 0.000225154 -0.001777164 -0.001546827 9 1 0.000043032 0.000088211 0.000049593 10 1 0.000062054 -0.000292926 -0.001004140 11 6 0.000410804 0.001385953 0.000706278 12 6 0.000929727 -0.002071340 0.000620188 13 6 -0.000473061 -0.001926705 0.000830857 14 6 0.002538668 0.000027121 -0.000944450 15 1 -0.000180931 -0.000120256 0.000229262 16 1 -0.000958700 0.000233476 0.000268990 17 1 -0.000623707 0.000109418 0.000503304 18 8 0.000624397 0.000749119 0.000326794 19 1 -0.000996953 0.000410379 0.000311001 20 1 0.000836924 0.000935726 0.000769174 21 8 -0.000339543 -0.002816256 -0.001294957 22 1 0.000818310 -0.000107810 0.000409131 23 1 0.000985323 0.000533576 -0.000441002 24 1 -0.000170617 0.000648506 -0.000079477 25 1 -0.000041690 -0.000007954 -0.000010029 26 1 0.000056406 -0.000024593 -0.000123213 27 1 -0.000357050 -0.000177754 -0.000151551 28 1 0.000224516 -0.000088080 0.000233138 ------------------------------------------------------------------- Cartesian Forces: Max 0.004792606 RMS 0.001029760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003991664 RMS 0.000839499 Search for a local minimum. Step number 18 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 17 18 DE= -6.06D-04 DEPred=-1.09D-03 R= 5.58D-01 TightC=F SS= 1.41D+00 RLast= 7.46D-01 DXNew= 2.4000D+00 2.2376D+00 Trust test= 5.58D-01 RLast= 7.46D-01 DXMaxT set to 2.24D+00 ITU= 1 1 1 -1 0 1 1 1 1 1 1 -1 1 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00132 0.00243 0.00369 0.00569 Eigenvalues --- 0.00970 0.01241 0.01384 0.01533 0.01731 Eigenvalues --- 0.01764 0.01765 0.01773 0.01788 0.01849 Eigenvalues --- 0.02131 0.02682 0.03705 0.05084 0.05277 Eigenvalues --- 0.05952 0.06589 0.07116 0.07978 0.09318 Eigenvalues --- 0.09718 0.10273 0.13455 0.15581 0.15848 Eigenvalues --- 0.15920 0.15992 0.15996 0.16029 0.16088 Eigenvalues --- 0.16166 0.16174 0.16314 0.16413 0.17754 Eigenvalues --- 0.21613 0.21946 0.23103 0.23935 0.24131 Eigenvalues --- 0.24861 0.25359 0.25558 0.27876 0.28035 Eigenvalues --- 0.28770 0.29919 0.31171 0.32312 0.32926 Eigenvalues --- 0.33541 0.34696 0.34781 0.34796 0.34805 Eigenvalues --- 0.34808 0.34817 0.34818 0.34832 0.34849 Eigenvalues --- 0.34936 0.34952 0.35153 0.36153 0.37970 Eigenvalues --- 0.40103 0.40869 0.41782 0.42020 0.44752 Eigenvalues --- 0.47741 0.58992 0.74257 RFO step: Lambda=-7.99588202D-04 EMin= 2.96352634D-06 Quartic linear search produced a step of -0.13501. Iteration 1 RMS(Cart)= 0.14174479 RMS(Int)= 0.01346969 Iteration 2 RMS(Cart)= 0.01667612 RMS(Int)= 0.00023628 Iteration 3 RMS(Cart)= 0.00030731 RMS(Int)= 0.00007541 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00007541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68459 -0.00062 0.00066 -0.01018 -0.00952 2.67506 R2 2.05594 -0.00001 0.00003 -0.00059 -0.00056 2.05537 R3 2.06832 -0.00018 0.00005 -0.00158 -0.00153 2.06678 R4 2.06782 0.00017 -0.00000 0.00058 0.00058 2.06840 R5 2.58079 -0.00009 0.00163 -0.02072 -0.01909 2.56170 R6 2.63105 -0.00016 0.00046 -0.00543 -0.00495 2.62610 R7 2.64714 -0.00141 0.00010 -0.01003 -0.00992 2.63722 R8 2.63813 -0.00008 -0.00012 -0.00171 -0.00182 2.63631 R9 2.04235 0.00001 0.00006 -0.00036 -0.00031 2.04204 R10 2.61958 0.00104 0.00040 0.00304 0.00342 2.62300 R11 2.05242 -0.00045 -0.00001 -0.00457 -0.00458 2.04784 R12 2.64827 -0.00056 0.00077 -0.01609 -0.01533 2.63295 R13 2.84522 0.00399 0.00104 0.01063 0.01167 2.85689 R14 2.61133 0.00073 0.00080 -0.00569 -0.00489 2.60644 R15 2.04851 -0.00097 -0.00031 0.00080 0.00048 2.04899 R16 2.04636 0.00002 0.00005 -0.00041 -0.00036 2.04601 R17 2.89706 0.00324 -0.00039 0.02480 0.02442 2.92148 R18 2.70003 -0.00299 0.00011 -0.01337 -0.01326 2.68676 R19 2.07211 0.00086 0.00014 0.00519 0.00533 2.07744 R20 2.86419 0.00144 -0.00021 0.01459 0.01438 2.87857 R21 2.07094 0.00106 -0.00008 0.00835 0.00827 2.07920 R22 2.07328 -0.00125 -0.00010 -0.01009 -0.01019 2.06308 R23 2.85724 -0.00006 -0.00006 -0.00168 -0.00174 2.85549 R24 2.29655 0.00094 0.00017 0.00128 0.00145 2.29800 R25 2.05761 0.00002 -0.00013 0.00075 0.00062 2.05823 R26 2.05987 0.00087 0.00013 0.00773 0.00785 2.06772 R27 2.07200 -0.00058 -0.00006 -0.00599 -0.00606 2.06594 R28 1.82945 0.00090 -0.00033 0.01128 0.01094 1.84039 A1 1.84745 0.00016 -0.00003 0.00228 0.00225 1.84970 A2 1.94156 0.00053 -0.00016 0.00613 0.00597 1.94753 A3 1.94558 -0.00045 0.00000 -0.00344 -0.00344 1.94214 A4 1.90974 -0.00029 0.00003 -0.00284 -0.00281 1.90693 A5 1.90785 0.00012 0.00020 -0.00158 -0.00139 1.90647 A6 1.91038 -0.00006 -0.00004 -0.00062 -0.00066 1.90973 A7 2.06383 0.00035 -0.00012 0.00344 0.00332 2.06715 A8 2.17499 0.00036 -0.00042 0.00769 0.00721 2.18220 A9 2.01946 0.00031 0.00048 -0.00216 -0.00174 2.01772 A10 2.08873 -0.00067 -0.00007 -0.00549 -0.00559 2.08314 A11 2.08337 0.00033 0.00037 -0.00161 -0.00127 2.08210 A12 2.11654 -0.00021 -0.00009 -0.00045 -0.00058 2.11596 A13 2.08324 -0.00013 -0.00030 0.00219 0.00186 2.08510 A14 2.12253 0.00032 -0.00004 0.00375 0.00368 2.12621 A15 2.07040 -0.00006 0.00017 0.00205 0.00222 2.07262 A16 2.09025 -0.00027 -0.00013 -0.00582 -0.00594 2.08431 A17 2.06415 -0.00092 -0.00019 -0.00574 -0.00595 2.05821 A18 2.12699 -0.00306 -0.00141 -0.02336 -0.02475 2.10223 A19 2.09205 0.00398 0.00156 0.02910 0.03067 2.12272 A20 2.11237 0.00006 0.00009 0.00135 0.00142 2.11379 A21 2.08087 0.00001 0.00070 0.00440 0.00510 2.08597 A22 2.08970 -0.00006 -0.00079 -0.00561 -0.00641 2.08329 A23 2.09520 0.00087 -0.00017 0.00778 0.00761 2.10281 A24 2.06952 -0.00034 0.00020 -0.00160 -0.00140 2.06811 A25 2.11846 -0.00053 -0.00003 -0.00620 -0.00624 2.11223 A26 1.93625 0.00160 0.00128 0.02249 0.02360 1.95985 A27 1.89946 -0.00006 -0.00117 0.01051 0.00909 1.90855 A28 1.89331 -0.00045 0.00007 -0.01121 -0.01118 1.88213 A29 1.93335 -0.00067 -0.00023 0.00205 0.00152 1.93487 A30 1.88333 -0.00014 -0.00081 0.00320 0.00241 1.88574 A31 1.91773 -0.00028 0.00089 -0.02805 -0.02715 1.89058 A32 1.99136 0.00158 -0.00066 0.01528 0.01439 2.00575 A33 1.91425 -0.00085 -0.00206 0.01881 0.01645 1.93070 A34 1.92632 0.00017 0.00118 -0.00704 -0.00583 1.92049 A35 1.87045 -0.00010 -0.00121 0.01130 0.00970 1.88014 A36 1.91006 -0.00117 0.00168 -0.03542 -0.03370 1.87636 A37 1.84492 0.00027 0.00107 -0.00363 -0.00249 1.84243 A38 2.04070 0.00042 -0.00001 0.00009 0.00008 2.04077 A39 2.12861 0.00008 0.00007 0.00205 0.00212 2.13073 A40 2.11381 -0.00049 -0.00005 -0.00230 -0.00235 2.11145 A41 1.92023 0.00042 -0.00027 0.00761 0.00732 1.92756 A42 1.95951 -0.00100 -0.00190 -0.01093 -0.01281 1.94670 A43 1.88416 0.00075 0.00182 0.00899 0.01077 1.89493 A44 1.93422 -0.00005 -0.00132 0.00207 0.00078 1.93500 A45 1.88973 -0.00004 0.00174 0.00026 0.00192 1.89165 A46 1.87342 -0.00004 0.00013 -0.00784 -0.00770 1.86572 A47 1.84782 -0.00029 -0.00143 0.01826 0.01683 1.86465 D1 -3.12285 -0.00020 -0.00509 0.01346 0.00837 -3.11448 D2 -1.05001 -0.00017 -0.00515 0.01472 0.00957 -1.04044 D3 1.08761 -0.00019 -0.00531 0.01585 0.01053 1.09815 D4 0.00119 -0.00017 -0.00732 0.03774 0.03038 0.03158 D5 3.14084 -0.00033 -0.00872 0.05810 0.04941 -3.09294 D6 3.13980 -0.00018 -0.00197 0.03157 0.02962 -3.11376 D7 0.00717 -0.00008 -0.00089 0.01430 0.01342 0.02059 D8 0.00023 -0.00002 -0.00052 0.01045 0.00993 0.01016 D9 -3.13240 0.00008 0.00056 -0.00682 -0.00627 -3.13867 D10 3.13918 0.00014 0.00123 -0.01597 -0.01468 3.12450 D11 -0.00742 0.00006 0.00117 -0.01983 -0.01865 -0.02607 D12 -0.00426 -0.00001 -0.00010 0.00334 0.00321 -0.00105 D13 3.13233 -0.00009 -0.00016 -0.00052 -0.00076 3.13157 D14 0.00532 0.00014 0.00059 -0.01298 -0.01241 -0.00709 D15 -3.13061 0.00010 0.00099 -0.00818 -0.00724 -3.13785 D16 3.13812 0.00004 -0.00047 0.00395 0.00349 -3.14157 D17 0.00219 -0.00000 -0.00007 0.00875 0.00867 0.01085 D18 -0.00664 -0.00022 -0.00003 0.00152 0.00149 -0.00515 D19 3.13523 -0.00064 -0.00321 0.01190 0.00852 -3.13943 D20 3.12924 -0.00018 -0.00044 -0.00331 -0.00369 3.12554 D21 -0.01208 -0.00060 -0.00362 0.00708 0.00334 -0.00874 D22 0.00249 0.00020 -0.00060 0.01262 0.01200 0.01449 D23 -3.11475 0.00015 -0.00055 0.00613 0.00556 -3.10920 D24 -3.13937 0.00061 0.00255 0.00244 0.00486 -3.13451 D25 0.02657 0.00056 0.00260 -0.00405 -0.00158 0.02499 D26 -1.71062 0.00016 -0.03702 -0.14732 -0.18421 -1.89483 D27 2.44115 0.00001 -0.03677 -0.17133 -0.20820 2.23295 D28 0.35512 0.00065 -0.03721 -0.13712 -0.17438 0.18074 D29 1.43125 -0.00026 -0.04027 -0.13677 -0.17690 1.25435 D30 -0.70016 -0.00041 -0.04003 -0.16078 -0.20089 -0.90105 D31 -2.78619 0.00023 -0.04046 -0.12657 -0.16707 -2.95326 D32 0.00289 -0.00008 0.00067 -0.01511 -0.01448 -0.01159 D33 -3.13355 0.00000 0.00074 -0.01116 -0.01043 3.13921 D34 3.12002 -0.00004 0.00064 -0.00844 -0.00789 3.11213 D35 -0.01642 0.00005 0.00071 -0.00449 -0.00384 -0.02026 D36 3.09379 -0.00024 0.00284 -0.05383 -0.05109 3.04270 D37 -1.09111 0.00008 -0.00058 -0.01534 -0.01584 -1.10695 D38 0.93469 -0.00000 0.00017 -0.01276 -0.01261 0.92208 D39 -1.07786 0.00031 0.00207 -0.02405 -0.02203 -1.09989 D40 1.02043 0.00062 -0.00136 0.01444 0.01323 1.03365 D41 3.04623 0.00054 -0.00060 0.01702 0.01646 3.06269 D42 1.02202 -0.00053 0.00251 -0.05516 -0.05277 0.96924 D43 3.12030 -0.00021 -0.00091 -0.01667 -0.01752 3.10278 D44 -1.13708 -0.00029 -0.00016 -0.01409 -0.01429 -1.15137 D45 -3.13885 0.00081 -0.00142 0.03885 0.03741 -3.10144 D46 1.01117 -0.00071 -0.00209 0.00251 0.00049 1.01165 D47 -1.06809 0.00006 -0.00151 0.01509 0.01354 -1.05455 D48 -2.85634 -0.00038 0.00098 -0.01322 -0.01219 -2.86853 D49 0.27218 -0.00022 0.00461 -0.02676 -0.02211 0.25007 D50 1.30419 -0.00024 0.00482 -0.05489 -0.05013 1.25406 D51 -1.85047 -0.00008 0.00845 -0.06843 -0.06005 -1.91052 D52 -0.68850 0.00008 0.00337 -0.03897 -0.03558 -0.72408 D53 2.44002 0.00025 0.00700 -0.05251 -0.04550 2.39452 D54 -2.77223 0.00029 -0.00636 -0.18283 -0.18913 -2.96136 D55 -0.60937 -0.00017 -0.00957 -0.18233 -0.19191 -0.80127 D56 1.45214 -0.00033 -0.00939 -0.19266 -0.20208 1.25006 D57 0.38231 0.00013 -0.00995 -0.16944 -0.17936 0.20295 D58 2.54518 -0.00034 -0.01317 -0.16895 -0.18213 2.36304 D59 -1.67650 -0.00050 -0.01299 -0.17928 -0.19231 -1.86882 Item Value Threshold Converged? Maximum Force 0.003992 0.000450 NO RMS Force 0.000839 0.000300 NO Maximum Displacement 0.638492 0.001800 NO RMS Displacement 0.147621 0.001200 NO Predicted change in Energy=-5.578118D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.145143 -0.569890 0.298866 2 8 0 0.214619 0.201520 1.483761 3 6 0 1.398161 0.269764 2.141185 4 6 0 2.577993 -0.335035 1.724772 5 6 0 3.722364 -0.214153 2.513463 6 6 0 3.719526 0.502097 3.702418 7 6 0 2.529806 1.112742 4.093508 8 6 0 1.385098 0.995642 3.333037 9 1 0 0.460801 1.468957 3.639447 10 1 0 2.506286 1.703836 5.002196 11 6 0 4.978545 0.615331 4.531633 12 6 0 4.898572 -0.212009 5.835157 13 6 0 6.184398 -0.250328 6.650965 14 6 0 6.285556 -1.314161 7.719297 15 1 0 7.153771 -1.136131 8.352386 16 1 0 5.371480 -1.370299 8.318104 17 1 0 6.406943 -2.285673 7.232859 18 8 0 7.103453 0.518756 6.444507 19 1 0 4.099067 0.169413 6.487765 20 1 0 4.623415 -1.243604 5.607143 21 8 0 5.233791 1.984785 4.816036 22 1 0 6.068169 2.018045 5.317207 23 1 0 5.813169 0.225591 3.931596 24 1 0 4.638485 -0.686325 2.178617 25 1 0 2.623122 -0.901885 0.805889 26 1 0 -0.872428 -0.461633 -0.069680 27 1 0 0.844134 -0.206161 -0.459608 28 1 0 0.344922 -1.626934 0.500820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.415583 0.000000 3 C 2.381010 1.355594 0.000000 4 C 2.829686 2.435470 1.389671 0.000000 5 C 4.222262 3.679313 2.403058 1.395073 0.000000 6 C 5.050696 4.158985 2.807163 2.432071 1.388033 7 C 4.787189 3.605717 2.408900 2.776561 2.383147 8 C 3.632433 2.328191 1.395557 2.404207 2.756468 9 H 3.926324 2.512765 2.135766 3.376813 3.839074 10 H 5.732899 4.459605 3.386722 3.860524 3.369172 11 C 6.533210 5.670604 4.318890 3.813700 2.517746 12 C 7.305729 6.406642 5.111791 4.721809 3.523793 13 C 8.770626 7.908377 6.596717 6.105793 4.814752 14 C 9.660301 8.833769 7.583587 7.116111 5.905987 15 H 10.691149 9.854905 8.583858 8.093501 6.835029 16 H 9.605385 8.704715 7.525384 7.235148 6.144112 17 H 9.499174 8.808129 7.585730 6.986048 5.811270 18 O 9.347306 8.495038 7.150590 6.594289 5.236605 19 H 7.381230 6.334827 5.118371 5.025359 4.010499 20 H 6.977579 6.207104 4.970454 4.481300 3.382679 21 O 7.268116 6.283007 4.980781 4.689428 3.524426 22 H 8.183116 7.229047 5.912071 5.533886 4.283280 23 H 6.779087 6.110338 4.764432 3.956101 2.564360 24 H 4.872077 4.565269 3.378640 2.138926 1.083673 25 H 2.551014 2.734575 2.157848 1.080603 2.144089 26 H 1.087657 2.008637 3.252451 3.891207 5.276930 27 H 1.093695 2.083069 2.701402 2.791844 4.138045 28 H 1.094550 2.079999 2.719849 2.855464 4.177774 6 7 8 9 10 6 C 0.000000 7 C 1.393296 0.000000 8 C 2.414452 1.379270 0.000000 9 H 3.399716 2.147986 1.082700 0.000000 10 H 2.146055 1.084278 2.131829 2.469061 0.000000 11 C 1.511803 2.536867 3.807115 4.683448 2.741959 12 C 2.539424 3.224803 4.479232 5.228824 3.176054 13 C 3.916078 4.664181 5.966101 6.692140 4.479476 14 C 5.100846 5.756897 6.970578 7.636668 5.547416 15 H 6.008331 6.676565 7.938256 8.590351 6.394396 16 H 5.247797 5.664610 6.807335 7.352956 5.353026 17 H 5.240028 6.036302 7.155038 7.897244 6.008924 18 O 4.355490 5.176704 6.527499 7.272968 4.961716 19 H 2.830705 3.014120 4.242711 4.799866 2.664268 20 H 2.737237 3.496664 4.546699 5.343891 3.679076 21 O 2.394056 2.931559 4.241477 4.942860 2.748249 22 H 3.228276 3.851886 5.187812 5.878686 3.589565 23 H 2.124222 3.404956 4.534210 5.502649 3.777151 24 H 2.139814 3.368973 3.840081 4.922632 4.269865 25 H 3.400463 3.856925 3.394081 4.280838 4.940893 26 H 6.020261 5.602320 4.335730 4.388884 6.467526 27 H 5.108029 5.031089 4.015112 4.444684 6.020144 28 H 5.115756 5.018661 3.997665 4.410097 6.002326 11 12 13 14 15 11 C 0.000000 12 C 1.545982 0.000000 13 C 2.587472 1.523273 0.000000 14 C 3.948724 2.586204 1.511062 0.000000 15 H 4.732587 3.503765 2.149225 1.089171 0.000000 16 H 4.293540 2.780342 2.166685 1.094191 1.797935 17 H 4.213403 2.920417 2.128558 1.093250 1.769899 18 O 2.860708 2.401422 1.216049 2.377736 2.526101 19 H 2.190611 1.100267 2.133406 2.915201 3.809524 20 H 2.176805 1.091737 2.124343 2.688659 3.735052 21 O 1.421774 2.444767 3.044068 4.518649 5.092369 22 H 1.942167 2.570869 2.633995 4.113500 4.509952 23 H 1.099335 2.156740 2.785548 4.115904 4.816108 24 H 2.710467 3.696337 4.752035 5.814307 6.681648 25 H 4.661666 5.563015 6.875472 7.834450 8.805184 26 H 7.521025 8.260378 9.747333 10.612808 11.653584 27 H 6.533045 7.487493 8.892728 9.885910 10.877849 28 H 6.538017 7.154921 8.591788 9.353897 10.404250 16 17 18 19 20 16 H 0.000000 17 H 1.757228 0.000000 18 O 3.174684 2.995238 0.000000 19 H 2.709222 3.450928 3.024937 0.000000 20 H 2.815131 2.628656 3.155579 1.745581 0.000000 21 O 4.851807 5.045210 2.880416 2.716221 3.379484 22 H 4.579479 4.722973 2.142541 2.943639 3.579068 23 H 4.688646 4.190150 2.839983 3.078198 2.526165 24 H 6.220804 5.588445 5.072091 4.426287 3.473554 25 H 8.012880 7.585388 7.340681 5.967396 5.212483 26 H 10.496046 10.471076 10.344587 8.253125 7.939904 27 H 9.944863 9.718192 9.347266 7.681252 7.222514 28 H 9.297423 9.083082 9.252521 7.291364 6.672854 21 22 23 24 25 21 O 0.000000 22 H 0.973893 0.000000 23 H 2.052481 2.279876 0.000000 24 H 3.800684 4.382735 2.298784 0.000000 25 H 5.588357 6.383285 4.606261 2.447965 0.000000 26 H 8.193966 9.129033 7.821745 5.956130 3.630333 27 H 7.204286 8.099952 6.645328 4.646276 2.291356 28 H 7.454304 8.320999 6.715936 4.704724 2.410179 26 27 28 26 H 0.000000 27 H 1.778734 0.000000 28 H 1.779139 1.786122 0.000000 Stoichiometry C11H14O3 Framework group C1[X(C11H14O3)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.059541 -0.794475 0.254043 2 8 0 4.188274 -0.068560 -0.593196 3 6 0 2.882532 0.031803 -0.243053 4 6 0 2.324174 -0.496769 0.914545 5 6 0 0.955214 -0.351061 1.140257 6 6 0 0.132462 0.316068 0.243232 7 6 0 0.715622 0.850997 -0.903524 8 6 0 2.065149 0.707917 -1.149879 9 1 0 2.516404 1.122309 -2.042565 10 1 0 0.102426 1.403404 -1.606728 11 6 0 -1.346921 0.458194 0.520316 12 6 0 -2.206040 -0.423538 -0.414844 13 6 0 -3.696389 -0.430795 -0.099935 14 6 0 -4.522727 -1.530181 -0.725894 15 1 0 -5.584931 -1.334879 -0.584920 16 1 0 -4.286922 -1.655354 -1.787018 17 1 0 -4.277269 -2.474276 -0.232307 18 8 0 -4.204354 0.390442 0.639197 19 1 0 -2.086531 -0.108522 -1.462256 20 1 0 -1.857612 -1.457539 -0.378372 21 8 0 -1.717931 1.826131 0.408334 22 1 0 -2.664892 1.880556 0.629173 23 1 0 -1.528339 0.134512 1.555137 24 1 0 0.529674 -0.763579 2.047501 25 1 0 2.929203 -1.023505 1.638557 26 1 0 6.046098 -0.722034 -0.198124 27 1 0 5.091495 -0.366588 1.260056 28 1 0 4.767587 -1.847573 0.315599 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0374019 0.2616505 0.2563329 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 490 symmetry adapted cartesian basis functions of A symmetry. There are 462 symmetry adapted basis functions of A symmetry. 462 basis functions, 700 primitive gaussians, 490 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 856.1164021665 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 462 RedAO= T EigKep= 1.75D-06 NBF= 462 NBsUse= 461 1.00D-06 EigRej= 8.40D-07 NBFU= 461 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385083/Gau-70316.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.997445 0.071424 -0.001242 0.000300 Ang= 8.19 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -653.464629161 A.U. after 13 cycles NFock= 13 Conv=0.86D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000614502 -0.001163818 -0.001891893 2 8 -0.004982179 0.001224501 -0.002728984 3 6 0.002092056 -0.001215257 0.003698807 4 6 0.001774282 -0.002295066 0.000006483 5 6 0.000176176 -0.000020789 -0.001054666 6 6 0.004967477 -0.000918307 -0.001025011 7 6 -0.001005022 0.002898174 0.004379857 8 6 -0.002233376 0.002599528 0.001109932 9 1 -0.000302326 0.000077169 0.000017951 10 1 -0.000049584 -0.000154118 -0.000359059 11 6 0.004327632 -0.002668710 0.002821125 12 6 0.000572381 0.000148262 -0.000206894 13 6 0.000530044 0.002393200 -0.002050885 14 6 -0.000427647 -0.000607349 0.000293486 15 1 -0.001066333 0.001081224 0.000175940 16 1 0.001050674 0.000467231 -0.000341096 17 1 -0.000491650 -0.001256633 -0.000460712 18 8 -0.001603977 0.000742747 -0.000467725 19 1 0.001615213 0.000479927 -0.002030312 20 1 -0.001685036 -0.002108665 -0.001036334 21 8 0.001919293 0.004206021 0.004126868 22 1 -0.004349817 -0.001692382 -0.002811881 23 1 -0.001418677 -0.001961390 0.001185860 24 1 0.000688169 -0.000250653 -0.000594530 25 1 0.000251461 -0.000123917 -0.000201288 26 1 -0.000212920 0.000000812 -0.000177388 27 1 0.000014148 0.000222593 -0.000356533 28 1 0.000464041 -0.000104336 -0.000021114 ------------------------------------------------------------------- Cartesian Forces: Max 0.004982179 RMS 0.001835322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007156452 RMS 0.001541683 Search for a local minimum. Step number 19 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 18 DE= 6.66D-04 DEPred=-5.58D-04 R=-1.19D+00 Trust test=-1.19D+00 RLast= 6.76D-01 DXMaxT set to 1.12D+00 ITU= -1 1 1 1 -1 0 1 1 1 1 1 1 -1 1 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00124 0.00235 0.00370 0.00563 Eigenvalues --- 0.00943 0.01086 0.01396 0.01548 0.01732 Eigenvalues --- 0.01764 0.01765 0.01769 0.01783 0.01842 Eigenvalues --- 0.02012 0.03064 0.04138 0.05029 0.05158 Eigenvalues --- 0.05889 0.06221 0.07093 0.08175 0.09580 Eigenvalues --- 0.09703 0.10258 0.13044 0.15507 0.15835 Eigenvalues --- 0.15945 0.15994 0.15999 0.16023 0.16031 Eigenvalues --- 0.16124 0.16182 0.16264 0.16685 0.18410 Eigenvalues --- 0.21574 0.21980 0.22720 0.23942 0.24146 Eigenvalues --- 0.24957 0.25404 0.26521 0.27863 0.28553 Eigenvalues --- 0.29120 0.29838 0.31099 0.32087 0.32315 Eigenvalues --- 0.33700 0.34579 0.34742 0.34795 0.34797 Eigenvalues --- 0.34807 0.34815 0.34818 0.34834 0.34850 Eigenvalues --- 0.34874 0.34944 0.35150 0.36325 0.38023 Eigenvalues --- 0.40495 0.41078 0.41696 0.42560 0.44789 Eigenvalues --- 0.47840 0.57810 0.74124 RFO step: Lambda=-1.17227431D-03 EMin= 2.25481687D-05 Quartic linear search produced a step of -0.73788. Iteration 1 RMS(Cart)= 0.15027099 RMS(Int)= 0.04943074 Iteration 2 RMS(Cart)= 0.13303905 RMS(Int)= 0.00795038 Iteration 3 RMS(Cart)= 0.02011793 RMS(Int)= 0.00046541 Iteration 4 RMS(Cart)= 0.00025683 RMS(Int)= 0.00045373 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00045373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67506 0.00263 0.00703 -0.00112 0.00590 2.68096 R2 2.05537 0.00026 0.00041 0.00003 0.00044 2.05582 R3 2.06678 0.00033 0.00113 -0.00080 0.00033 2.06711 R4 2.06840 0.00018 -0.00043 0.00137 0.00094 2.06934 R5 2.56170 0.00716 0.01409 0.00895 0.02303 2.58473 R6 2.62610 0.00365 0.00365 0.00142 0.00474 2.63083 R7 2.63722 0.00361 0.00732 -0.00481 0.00216 2.63938 R8 2.63631 0.00039 0.00135 0.00096 0.00233 2.63863 R9 2.04204 0.00025 0.00023 0.00068 0.00091 2.04295 R10 2.62300 0.00116 -0.00253 0.00406 0.00188 2.62489 R11 2.04784 0.00087 0.00338 -0.00149 0.00189 2.04973 R12 2.63295 0.00514 0.01131 -0.00290 0.00874 2.64169 R13 2.85689 -0.00135 -0.00861 0.02503 0.01641 2.87331 R14 2.60644 0.00307 0.00361 0.00578 0.00937 2.61581 R15 2.04899 -0.00038 -0.00036 -0.00481 -0.00516 2.04382 R16 2.04601 0.00030 0.00026 0.00091 0.00117 2.04718 R17 2.92148 -0.00580 -0.01802 0.02367 0.00565 2.92714 R18 2.68676 0.00225 0.00979 -0.03026 -0.02048 2.66629 R19 2.07744 -0.00103 -0.00394 0.00752 0.00358 2.08102 R20 2.87857 -0.00329 -0.01061 0.01038 -0.00023 2.87834 R21 2.07920 -0.00221 -0.00610 0.01012 0.00402 2.08323 R22 2.06308 0.00263 0.00752 -0.01126 -0.00374 2.05934 R23 2.85549 -0.00007 0.00129 -0.00259 -0.00130 2.85419 R24 2.29800 -0.00066 -0.00107 0.00604 0.00497 2.30297 R25 2.05823 -0.00057 -0.00046 -0.00083 -0.00129 2.05694 R26 2.06772 -0.00109 -0.00579 0.00752 0.00173 2.06945 R27 2.06594 0.00127 0.00447 -0.00504 -0.00057 2.06537 R28 1.84039 -0.00523 -0.00807 0.00472 -0.00335 1.83704 A1 1.84970 0.00018 -0.00166 0.00549 0.00384 1.85354 A2 1.94753 -0.00003 -0.00440 0.00590 0.00150 1.94903 A3 1.94214 -0.00001 0.00254 -0.00607 -0.00354 1.93861 A4 1.90693 -0.00020 0.00208 -0.00402 -0.00194 1.90499 A5 1.90647 0.00019 0.00102 0.00136 0.00239 1.90885 A6 1.90973 -0.00012 0.00048 -0.00250 -0.00202 1.90770 A7 2.06715 0.00062 -0.00245 0.00254 0.00009 2.06724 A8 2.18220 -0.00134 -0.00532 -0.00058 -0.00596 2.17624 A9 2.01772 0.00134 0.00129 0.00733 0.00856 2.02628 A10 2.08314 0.00001 0.00413 -0.00640 -0.00266 2.08049 A11 2.08210 0.00097 0.00094 0.00453 0.00556 2.08766 A12 2.11596 -0.00025 0.00043 -0.00186 -0.00158 2.11438 A13 2.08510 -0.00072 -0.00137 -0.00259 -0.00411 2.08099 A14 2.12621 -0.00029 -0.00272 -0.00235 -0.00420 2.12200 A15 2.07262 -0.00010 -0.00164 -0.00003 -0.00210 2.07052 A16 2.08431 0.00039 0.00438 0.00235 0.00630 2.09061 A17 2.05821 0.00070 0.00439 0.00124 0.00408 2.06228 A18 2.10223 0.00147 0.01826 -0.01986 -0.00486 2.09738 A19 2.12272 -0.00217 -0.02263 0.01947 -0.00644 2.11628 A20 2.11379 -0.00043 -0.00105 -0.00421 -0.00446 2.10933 A21 2.08597 0.00028 -0.00377 -0.00812 -0.01229 2.07368 A22 2.08329 0.00014 0.00473 0.01253 0.01685 2.10014 A23 2.10281 -0.00097 -0.00562 0.00729 0.00179 2.10460 A24 2.06811 0.00039 0.00104 -0.00224 -0.00126 2.06686 A25 2.11223 0.00058 0.00460 -0.00507 -0.00052 2.11170 A26 1.95985 -0.00033 -0.01741 -0.01160 -0.02898 1.93086 A27 1.90855 -0.00067 -0.00671 0.00921 0.00224 1.91079 A28 1.88213 0.00076 0.00825 0.01068 0.01896 1.90110 A29 1.93487 -0.00032 -0.00112 -0.00749 -0.00859 1.92628 A30 1.88574 -0.00095 -0.00178 0.00746 0.00586 1.89160 A31 1.89058 0.00162 0.02003 -0.00780 0.01215 1.90273 A32 2.00575 -0.00493 -0.01062 0.01447 0.00383 2.00957 A33 1.93070 0.00011 -0.01214 -0.02432 -0.03629 1.89441 A34 1.92049 0.00110 0.00430 0.00196 0.00605 1.92655 A35 1.88014 0.00152 -0.00716 0.00690 -0.00017 1.87997 A36 1.87636 0.00298 0.02487 -0.00406 0.02062 1.89698 A37 1.84243 -0.00036 0.00184 0.00494 0.00668 1.84911 A38 2.04077 -0.00034 -0.00006 0.00292 0.00277 2.04354 A39 2.13073 -0.00156 -0.00156 0.00084 -0.00082 2.12990 A40 2.11145 0.00191 0.00174 -0.00336 -0.00172 2.10973 A41 1.92756 -0.00082 -0.00540 0.00489 -0.00062 1.92693 A42 1.94670 -0.00038 0.00945 -0.02741 -0.01802 1.92867 A43 1.89493 0.00069 -0.00795 0.02151 0.01356 1.90849 A44 1.93500 -0.00025 -0.00058 -0.00833 -0.00908 1.92592 A45 1.89165 0.00090 -0.00142 0.01499 0.01353 1.90518 A46 1.86572 -0.00004 0.00568 -0.00393 0.00179 1.86751 A47 1.86465 -0.00280 -0.01242 -0.01177 -0.02419 1.84046 D1 -3.11448 -0.00026 -0.00618 -0.06008 -0.06625 3.10246 D2 -1.04044 -0.00041 -0.00706 -0.05836 -0.06543 -1.10587 D3 1.09815 -0.00059 -0.00777 -0.06174 -0.06950 1.02864 D4 0.03158 -0.00043 -0.02242 -0.08322 -0.10559 -0.07402 D5 -3.09294 -0.00121 -0.03646 -0.10678 -0.14328 3.04696 D6 -3.11376 -0.00102 -0.02186 -0.02666 -0.04842 3.12101 D7 0.02059 -0.00051 -0.00990 -0.01263 -0.02243 -0.00184 D8 0.01016 -0.00021 -0.00733 -0.00215 -0.00954 0.00062 D9 -3.13867 0.00031 0.00463 0.01188 0.01645 -3.12222 D10 3.12450 0.00054 0.01083 0.02088 0.03179 -3.12689 D11 -0.02607 0.00060 0.01376 0.01895 0.03281 0.00674 D12 -0.00105 -0.00018 -0.00237 -0.00131 -0.00367 -0.00472 D13 3.13157 -0.00012 0.00056 -0.00324 -0.00265 3.12892 D14 -0.00709 0.00046 0.00916 0.00041 0.00957 0.00248 D15 -3.13785 0.00026 0.00534 0.00437 0.00972 -3.12813 D16 -3.14157 -0.00005 -0.00258 -0.01338 -0.01593 3.12568 D17 0.01085 -0.00025 -0.00639 -0.00941 -0.01578 -0.00492 D18 -0.00515 -0.00030 -0.00110 0.00464 0.00368 -0.00147 D19 -3.13943 -0.00055 -0.00629 -0.12473 -0.13105 3.01270 D20 3.12554 -0.00010 0.00273 0.00064 0.00348 3.12902 D21 -0.00874 -0.00036 -0.00247 -0.12874 -0.13126 -0.14000 D22 0.01449 -0.00011 -0.00885 -0.00823 -0.01716 -0.00267 D23 -3.10920 0.00007 -0.00410 -0.02169 -0.02577 -3.13497 D24 -3.13451 0.00017 -0.00359 0.12258 0.11911 -3.01539 D25 0.02499 0.00034 0.00116 0.10912 0.11050 0.13549 D26 -1.89483 0.00034 0.13593 0.34203 0.47768 -1.41715 D27 2.23295 0.00146 0.15363 0.35300 0.50646 2.73941 D28 0.18074 -0.00054 0.12867 0.35125 0.47958 0.66032 D29 1.25435 0.00006 0.13053 0.20787 0.33866 1.59301 D30 -0.90105 0.00118 0.14823 0.21885 0.36743 -0.53362 D31 -2.95326 -0.00081 0.12328 0.21709 0.34055 -2.61271 D32 -0.01159 0.00036 0.01069 0.00667 0.01740 0.00581 D33 3.13921 0.00030 0.00770 0.00863 0.01635 -3.12762 D34 3.11213 0.00019 0.00582 0.01989 0.02584 3.13797 D35 -0.02026 0.00013 0.00283 0.02186 0.02480 0.00454 D36 3.04270 0.00175 0.03770 0.04927 0.08690 3.12960 D37 -1.10695 0.00021 0.01169 0.04998 0.06156 -1.04539 D38 0.92208 0.00050 0.00930 0.04278 0.05198 0.97407 D39 -1.09989 0.00042 0.01625 0.04744 0.06379 -1.03610 D40 1.03365 -0.00112 -0.00976 0.04814 0.03845 1.07211 D41 3.06269 -0.00083 -0.01215 0.04095 0.02887 3.09156 D42 0.96924 0.00162 0.03894 0.03818 0.07715 1.04639 D43 3.10278 0.00008 0.01293 0.03888 0.05181 -3.12859 D44 -1.15137 0.00037 0.01054 0.03169 0.04224 -1.10913 D45 -3.10144 -0.00083 -0.02760 -0.06510 -0.09275 3.08899 D46 1.01165 0.00028 -0.00036 -0.05168 -0.05204 0.95961 D47 -1.05455 0.00063 -0.00999 -0.05164 -0.06157 -1.11611 D48 -2.86853 -0.00109 0.00899 -0.03002 -0.02116 -2.88969 D49 0.25007 -0.00051 0.01631 -0.01015 0.00604 0.25611 D50 1.25406 0.00102 0.03699 -0.01371 0.02337 1.27743 D51 -1.91052 0.00160 0.04431 0.00615 0.05057 -1.85996 D52 -0.72408 -0.00074 0.02625 -0.02077 0.00550 -0.71858 D53 2.39452 -0.00016 0.03357 -0.00091 0.03270 2.42722 D54 -2.96136 0.00106 0.13955 0.01654 0.15603 -2.80532 D55 -0.80127 -0.00013 0.14160 -0.01019 0.13149 -0.66978 D56 1.25006 0.00002 0.14911 -0.01768 0.13139 1.38145 D57 0.20295 0.00054 0.13235 -0.00315 0.12916 0.33211 D58 2.36304 -0.00066 0.13439 -0.02988 0.10461 2.46765 D59 -1.86882 -0.00050 0.14190 -0.03737 0.10451 -1.76430 Item Value Threshold Converged? Maximum Force 0.007156 0.000450 NO RMS Force 0.001542 0.000300 NO Maximum Displacement 0.958430 0.001800 NO RMS Displacement 0.285143 0.001200 NO Predicted change in Energy=-9.862593D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.148095 -0.701597 0.413118 2 8 0 0.225648 0.186334 1.516880 3 6 0 1.412774 0.288673 2.188509 4 6 0 2.542208 -0.480780 1.923027 5 6 0 3.709357 -0.270276 2.659993 6 6 0 3.774532 0.691084 3.660465 7 6 0 2.632293 1.455203 3.916585 8 6 0 1.470167 1.260253 3.190260 9 1 0 0.587713 1.859881 3.378161 10 1 0 2.673195 2.211015 4.689123 11 6 0 5.000977 0.781501 4.554636 12 6 0 4.929714 -0.272969 5.687039 13 6 0 6.120006 -0.283404 6.637349 14 6 0 6.269067 -1.485371 7.539724 15 1 0 6.917032 -1.249593 8.381957 16 1 0 5.289513 -1.821838 7.895420 17 1 0 6.704392 -2.312105 6.972681 18 8 0 6.921129 0.633958 6.680075 19 1 0 4.023896 -0.083406 6.286068 20 1 0 4.808270 -1.271791 5.268497 21 8 0 5.092306 2.080355 5.098125 22 1 0 5.861118 2.058842 5.692666 23 1 0 5.899359 0.581521 3.949964 24 1 0 4.583725 -0.870021 2.431308 25 1 0 2.538204 -1.229138 1.142844 26 1 0 -0.879572 -0.656612 0.059024 27 1 0 0.819845 -0.400090 -0.395829 28 1 0 0.383401 -1.727373 0.715680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418705 0.000000 3 C 2.394172 1.367782 0.000000 4 C 2.839078 2.444677 1.392177 0.000000 5 C 4.232856 3.694784 2.410189 1.396305 0.000000 6 C 5.063187 4.176638 2.811848 2.431168 1.389030 7 C 4.805965 3.627748 2.415422 2.780363 2.390893 8 C 3.648183 2.345704 1.396698 2.405482 2.763634 9 H 3.942831 2.529075 2.136515 3.378781 3.846816 10 H 5.757053 4.489204 3.396636 3.861892 3.368651 11 C 6.549978 5.690866 4.326272 3.816315 2.522734 12 C 7.131749 6.303129 4.992396 4.462192 3.263785 13 C 8.635952 7.821977 6.502114 5.921522 4.650889 14 C 9.427041 8.694375 7.440854 6.815127 5.642725 15 H 10.470014 9.693595 8.427450 7.838873 6.632429 16 H 9.147347 8.388162 7.214721 6.709366 5.684535 17 H 9.413110 8.830747 7.592995 6.795331 5.633701 18 O 9.323757 8.466901 7.115853 6.561028 5.224383 19 H 7.063677 6.102836 4.873027 4.624871 3.644486 20 H 6.754040 6.099277 4.842599 4.117390 3.002489 21 O 7.357565 6.332219 5.021448 4.810786 3.658210 22 H 8.254228 7.259614 5.932990 5.628056 4.387707 23 H 6.872606 6.186038 4.828864 4.062932 2.680614 24 H 4.876092 4.576560 3.384738 2.139544 1.084671 25 H 2.554099 2.737038 2.159573 1.081084 2.143072 26 H 1.087891 2.014302 3.268505 3.900514 5.288910 27 H 1.093870 2.086964 2.739482 2.889661 4.207633 28 H 1.095047 2.080645 2.700606 2.769861 4.118916 6 7 8 9 10 6 C 0.000000 7 C 1.397922 0.000000 8 C 2.419741 1.384230 0.000000 9 H 3.406112 2.152666 1.083322 0.000000 10 H 2.140391 1.081545 2.144252 2.488202 0.000000 11 C 1.520488 2.543943 3.815409 4.692962 2.734990 12 C 2.524054 3.376275 4.533558 5.360312 3.501127 13 C 3.913147 4.752836 5.990518 6.769213 4.679553 14 C 5.099834 5.916099 7.034609 7.796608 5.892324 15 H 5.994499 6.753847 7.932300 8.646796 6.604770 16 H 5.152164 5.799219 6.798913 7.487830 5.778353 17 H 5.345466 6.333587 7.380079 8.230419 6.474859 18 O 4.361466 5.167730 6.502618 7.246908 4.949338 19 H 2.748783 3.149337 4.232137 4.903023 3.104673 20 H 2.739938 3.741528 4.676884 5.585144 4.126034 21 O 2.394466 2.799735 4.175214 4.826825 2.456919 22 H 3.217832 3.734187 5.116662 5.762405 3.345610 23 H 2.147255 3.382034 4.544840 5.493154 3.689138 24 H 2.145383 3.379467 3.848158 4.931228 4.270906 25 H 3.399144 3.861111 3.395538 4.282884 4.942568 26 H 6.037164 5.627943 4.358931 4.416145 6.502558 27 H 5.135597 5.032296 4.004958 4.405038 6.009120 28 H 5.101026 5.043025 4.028711 4.472018 6.045024 11 12 13 14 15 11 C 0.000000 12 C 1.548975 0.000000 13 C 2.593057 1.523152 0.000000 14 C 3.956957 2.587706 1.510372 0.000000 15 H 4.737615 3.487952 2.147656 1.088488 0.000000 16 H 4.245170 2.721286 2.153890 1.095106 1.792485 17 H 4.280066 2.993398 2.137658 1.092948 1.777697 18 O 2.868143 2.402992 1.218678 2.378179 2.538539 19 H 2.168089 1.102395 2.134731 2.928814 3.758055 20 H 2.182370 1.089758 2.138064 2.708877 3.760452 21 O 1.410937 2.431335 3.002122 4.478903 5.020133 22 H 1.914825 2.510953 2.538812 4.017399 4.392378 23 H 1.101231 2.165131 2.831752 4.158737 4.902162 24 H 2.722157 3.328057 4.516089 5.414327 6.403016 25 H 4.663501 5.223342 6.626712 7.409796 8.460456 26 H 7.540527 8.097503 9.612895 10.380306 11.419714 27 H 6.586739 7.342239 8.807436 9.687356 10.721328 28 H 6.507998 6.891928 8.370177 9.014833 10.084067 16 17 18 19 20 16 H 0.000000 17 H 1.758890 0.000000 18 O 3.189070 2.968481 0.000000 19 H 2.685879 3.552970 3.010616 0.000000 20 H 2.726696 2.753503 3.176256 1.750129 0.000000 21 O 4.805295 5.040485 2.817663 2.689715 3.368469 22 H 4.498726 4.631925 2.031969 2.883875 3.518739 23 H 4.659900 4.261216 2.915522 3.068691 2.522651 24 H 5.591119 5.215448 5.077148 3.973832 2.874279 25 H 7.315619 7.246858 7.303567 5.474737 4.709144 26 H 10.041139 10.394991 10.312848 7.946612 7.737480 27 H 9.525971 9.621780 9.400178 7.417141 6.982263 28 H 8.696409 8.913299 9.159246 6.854565 6.365152 21 22 23 24 25 21 O 0.000000 22 H 0.972118 0.000000 23 H 2.053317 2.284940 0.000000 24 H 4.009399 4.565788 2.478746 0.000000 25 H 5.755035 6.523301 4.738752 2.444026 0.000000 26 H 8.279303 9.195027 7.913678 5.959941 3.630929 27 H 7.388509 8.278318 6.756548 4.730786 2.451039 28 H 7.475186 8.313314 6.798336 4.617484 2.252528 26 27 28 26 H 0.000000 27 H 1.777840 0.000000 28 H 1.781243 1.785389 0.000000 Stoichiometry C11H14O3 Framework group C1[X(C11H14O3)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.991446 -0.960028 0.094238 2 8 0 4.169227 -0.021445 -0.580849 3 6 0 2.850380 0.061784 -0.227940 4 6 0 2.223361 -0.769877 0.695827 5 6 0 0.873645 -0.574514 0.995438 6 6 0 0.132580 0.432627 0.390546 7 6 0 0.775287 1.259062 -0.535800 8 6 0 2.114037 1.079535 -0.838471 9 1 0 2.617553 1.726778 -1.546379 10 1 0 0.209858 2.050616 -1.008529 11 6 0 -1.369677 0.513527 0.610913 12 6 0 -2.111933 -0.477726 -0.319570 13 6 0 -3.627777 -0.492975 -0.171319 14 6 0 -4.368043 -1.652934 -0.793994 15 1 0 -5.418969 -1.403802 -0.929245 16 1 0 -3.915184 -1.926763 -1.752739 17 1 0 -4.287484 -2.526072 -0.141556 18 8 0 -4.228579 0.388658 0.417694 19 1 0 -1.879790 -0.217646 -1.365392 20 1 0 -1.736478 -1.490123 -0.172406 21 8 0 -1.809642 1.832970 0.373752 22 1 0 -2.775344 1.807401 0.482283 23 1 0 -1.592592 0.243099 1.654889 24 1 0 0.404363 -1.223587 1.726868 25 1 0 2.767702 -1.556032 1.200204 26 1 0 5.975081 -0.887242 -0.364750 27 1 0 5.075151 -0.730386 1.160450 28 1 0 4.608256 -1.978571 -0.027682 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9183661 0.2719379 0.2561079 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 490 symmetry adapted cartesian basis functions of A symmetry. There are 462 symmetry adapted basis functions of A symmetry. 462 basis functions, 700 primitive gaussians, 490 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 857.6175289124 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 462 RedAO= T EigKep= 1.16D-06 NBF= 462 NBsUse= 462 1.00D-06 EigRej= -1.00D+00 NBFU= 462 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/385083/Gau-70316.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 0.010690 0.003465 -0.001258 Ang= 1.30 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.998125 -0.060985 0.004802 -0.001876 Ang= -7.02 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) = -653.464669187 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0041 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 0.000423019 -0.002220098 0.001273705 2 8 0.000619589 0.000978434 0.001159550 3 6 0.000208304 0.001327437 -0.001804565 4 6 0.002476661 -0.000288528 -0.001222643 5 6 -0.001610107 0.000814763 -0.001873697 6 6 0.001338637 -0.005398634 0.006083154 7 6 0.001328400 -0.000439243 -0.000163450 8 6 -0.001558197 0.001571999 0.000239037 9 1 0.000127587 0.000088844 0.000080599 10 1 -0.000712377 0.000604112 0.000194712 11 6 -0.000000422 -0.003534113 -0.002353467 12 6 -0.000917382 0.003626143 0.000041359 13 6 0.001671032 0.004184526 -0.001481871 14 6 -0.004603048 0.000044690 0.001049681 15 1 0.000494875 0.000102328 -0.000543798 16 1 0.001766823 -0.000154784 0.000090474 17 1 0.000636729 -0.000506678 -0.000825763 18 8 -0.002980932 -0.001809277 -0.000935314 19 1 0.002998968 -0.000885363 -0.000965725 20 1 -0.000763995 -0.003035573 -0.001010562 21 8 0.002267053 0.004772384 0.004566565 22 1 -0.001624701 0.001775597 -0.001536895 23 1 -0.001773473 -0.001761782 0.000131672 24 1 0.000276609 -0.000646883 0.000053874 25 1 0.000086390 0.000057461 -0.000037598 26 1 -0.000197585 0.000184597 0.000463126 27 1 0.000994322 0.000557886 0.000293561 28 1 -0.000972781 -0.000010246 -0.000965717 ------------------------------------------------------------------- Cartesian Forces: Max 0.006083154 RMS 0.001853109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007237180 RMS 0.001351511 Search for a local minimum. Step number 20 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 18 DE= 6.26D-04 DEPred=-9.86D-04 R=-6.35D-01 Trust test=-6.35D-01 RLast= 7.06D-01 DXMaxT set to 5.59D-01 ITU= -1 -1 1 1 1 -1 0 1 1 1 1 1 1 -1 1 -1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.63877. Iteration 1 RMS(Cart)= 0.10766705 RMS(Int)= 0.00272762 Iteration 2 RMS(Cart)= 0.00512657 RMS(Int)= 0.00012107 Iteration 3 RMS(Cart)= 0.00001206 RMS(Int)= 0.00012092 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68096 0.00009 0.00231 0.00000 0.00231 2.68328 R2 2.05582 0.00004 0.00008 0.00000 0.00008 2.05589 R3 2.06711 0.00055 0.00077 0.00000 0.00077 2.06788 R4 2.06934 -0.00047 -0.00097 0.00000 -0.00097 2.06837 R5 2.58473 -0.00181 -0.00252 0.00000 -0.00252 2.58222 R6 2.63083 0.00117 0.00014 0.00000 0.00021 2.63105 R7 2.63938 0.00047 0.00496 0.00000 0.00503 2.64441 R8 2.63863 -0.00167 -0.00032 0.00000 -0.00032 2.63831 R9 2.04295 -0.00001 -0.00038 0.00000 -0.00038 2.04257 R10 2.62489 0.00082 -0.00339 0.00000 -0.00346 2.62142 R11 2.04973 0.00057 0.00172 0.00000 0.00172 2.05145 R12 2.64169 0.00021 0.00421 0.00000 0.00413 2.64582 R13 2.87331 -0.00433 -0.01794 0.00000 -0.01794 2.85537 R14 2.61581 -0.00022 -0.00286 0.00000 -0.00287 2.61295 R15 2.04382 0.00053 0.00299 0.00000 0.00299 2.04682 R16 2.04718 -0.00004 -0.00052 0.00000 -0.00052 2.04666 R17 2.92714 -0.00434 -0.01921 0.00000 -0.01921 2.90793 R18 2.66629 0.00724 0.02155 0.00000 0.02155 2.68784 R19 2.08102 -0.00120 -0.00569 0.00000 -0.00569 2.07533 R20 2.87834 -0.00402 -0.00904 0.00000 -0.00904 2.86930 R21 2.08323 -0.00314 -0.00785 0.00000 -0.00785 2.07538 R22 2.05934 0.00326 0.00890 0.00000 0.00890 2.06824 R23 2.85419 0.00010 0.00195 0.00000 0.00195 2.85614 R24 2.30297 -0.00335 -0.00410 0.00000 -0.00410 2.29887 R25 2.05694 -0.00010 0.00043 0.00000 0.00043 2.05737 R26 2.06945 -0.00150 -0.00612 0.00000 -0.00612 2.06333 R27 2.06537 0.00107 0.00423 0.00000 0.00423 2.06961 R28 1.83704 -0.00226 -0.00485 0.00000 -0.00485 1.83219 A1 1.85354 -0.00089 -0.00389 0.00000 -0.00389 1.84965 A2 1.94903 -0.00144 -0.00477 0.00000 -0.00477 1.94426 A3 1.93861 0.00196 0.00446 0.00000 0.00445 1.94306 A4 1.90499 0.00082 0.00304 0.00000 0.00304 1.90803 A5 1.90885 -0.00057 -0.00064 0.00000 -0.00064 1.90821 A6 1.90770 0.00009 0.00171 0.00000 0.00171 1.90941 A7 2.06724 -0.00063 -0.00218 0.00000 -0.00218 2.06506 A8 2.17624 -0.00013 -0.00080 0.00000 -0.00082 2.17542 A9 2.02628 -0.00101 -0.00435 0.00000 -0.00437 2.02191 A10 2.08049 0.00115 0.00527 0.00000 0.00534 2.08582 A11 2.08766 -0.00073 -0.00274 0.00000 -0.00275 2.08491 A12 2.11438 0.00043 0.00138 0.00000 0.00139 2.11577 A13 2.08099 0.00031 0.00144 0.00000 0.00145 2.08244 A14 2.12200 0.00013 0.00033 0.00000 0.00016 2.12217 A15 2.07052 -0.00020 -0.00008 0.00000 0.00001 2.07053 A16 2.09061 0.00007 -0.00023 0.00000 -0.00015 2.09046 A17 2.06228 0.00040 0.00119 0.00000 0.00150 2.06379 A18 2.09738 0.00084 0.01891 0.00000 0.01958 2.11695 A19 2.11628 -0.00105 -0.01548 0.00000 -0.01477 2.10151 A20 2.10933 0.00005 0.00194 0.00000 0.00178 2.11110 A21 2.07368 0.00078 0.00459 0.00000 0.00469 2.07837 A22 2.10014 -0.00084 -0.00667 0.00000 -0.00658 2.09356 A23 2.10460 -0.00101 -0.00600 0.00000 -0.00603 2.09857 A24 2.06686 0.00067 0.00170 0.00000 0.00171 2.06857 A25 2.11170 0.00034 0.00432 0.00000 0.00433 2.11603 A26 1.93086 -0.00001 0.00344 0.00000 0.00344 1.93430 A27 1.91079 -0.00046 -0.00724 0.00000 -0.00724 1.90355 A28 1.90110 -0.00048 -0.00497 0.00000 -0.00498 1.89612 A29 1.92628 0.00084 0.00451 0.00000 0.00451 1.93080 A30 1.89160 -0.00068 -0.00528 0.00000 -0.00527 1.88632 A31 1.90273 0.00079 0.00958 0.00000 0.00958 1.91232 A32 2.00957 -0.00395 -0.01163 0.00000 -0.01164 1.99793 A33 1.89441 0.00178 0.01267 0.00000 0.01269 1.90710 A34 1.92655 0.00116 -0.00014 0.00000 -0.00015 1.92640 A35 1.87997 0.00033 -0.00608 0.00000 -0.00611 1.87386 A36 1.89698 0.00158 0.00836 0.00000 0.00835 1.90534 A37 1.84911 -0.00069 -0.00267 0.00000 -0.00267 1.84644 A38 2.04354 -0.00064 -0.00182 0.00000 -0.00181 2.04174 A39 2.12990 -0.00120 -0.00083 0.00000 -0.00082 2.12908 A40 2.10973 0.00184 0.00260 0.00000 0.00261 2.11234 A41 1.92693 -0.00075 -0.00428 0.00000 -0.00421 1.92272 A42 1.92867 0.00182 0.01970 0.00000 0.01970 1.94838 A43 1.90849 -0.00087 -0.01554 0.00000 -0.01551 1.89297 A44 1.92592 -0.00012 0.00530 0.00000 0.00534 1.93126 A45 1.90518 0.00004 -0.00987 0.00000 -0.00978 1.89540 A46 1.86751 -0.00012 0.00377 0.00000 0.00374 1.87125 A47 1.84046 0.00294 0.00470 0.00000 0.00470 1.84516 D1 3.10246 0.00076 0.03697 0.00000 0.03698 3.13943 D2 -1.10587 0.00041 0.03568 0.00000 0.03567 -1.07019 D3 1.02864 0.00091 0.03767 0.00000 0.03767 1.06631 D4 -0.07402 0.00093 0.04804 0.00000 0.04803 -0.02599 D5 3.04696 0.00148 0.05996 0.00000 0.05997 3.10694 D6 3.12101 0.00069 0.01201 0.00000 0.01204 3.13304 D7 -0.00184 0.00053 0.00575 0.00000 0.00571 0.00387 D8 0.00062 0.00015 -0.00025 0.00000 -0.00021 0.00041 D9 -3.12222 -0.00001 -0.00650 0.00000 -0.00654 -3.12876 D10 -3.12689 -0.00063 -0.01093 0.00000 -0.01089 -3.13779 D11 0.00674 -0.00056 -0.00905 0.00000 -0.00909 -0.00235 D12 -0.00472 -0.00013 0.00030 0.00000 0.00033 -0.00439 D13 3.12892 -0.00006 0.00218 0.00000 0.00213 3.13105 D14 0.00248 -0.00008 0.00181 0.00000 0.00174 0.00422 D15 -3.12813 0.00013 -0.00159 0.00000 -0.00175 -3.12988 D16 3.12568 0.00008 0.00795 0.00000 0.00794 3.13363 D17 -0.00492 0.00029 0.00454 0.00000 0.00446 -0.00047 D18 -0.00147 -0.00001 -0.00330 0.00000 -0.00327 -0.00474 D19 3.01270 0.00157 0.07827 0.00000 0.07783 3.09053 D20 3.12902 -0.00023 0.00014 0.00000 0.00026 3.12927 D21 -0.14000 0.00135 0.08171 0.00000 0.08135 -0.05865 D22 -0.00267 0.00003 0.00330 0.00000 0.00334 0.00067 D23 -3.13497 0.00047 0.01291 0.00000 0.01302 -3.12195 D24 -3.01539 -0.00172 -0.07919 0.00000 -0.07963 -3.09502 D25 0.13549 -0.00127 -0.06958 0.00000 -0.06995 0.06554 D26 -1.41715 -0.00038 -0.18746 0.00000 -0.18745 -1.60459 D27 2.73941 -0.00112 -0.19052 0.00000 -0.19051 2.54890 D28 0.66032 -0.00151 -0.19495 0.00000 -0.19493 0.46538 D29 1.59301 0.00137 -0.10332 0.00000 -0.10333 1.48968 D30 -0.53362 0.00063 -0.10638 0.00000 -0.10640 -0.64002 D31 -2.61271 0.00024 -0.11081 0.00000 -0.11082 -2.72353 D32 0.00581 0.00004 -0.00186 0.00000 -0.00194 0.00387 D33 -3.12762 -0.00004 -0.00378 0.00000 -0.00378 -3.13140 D34 3.13797 -0.00041 -0.01147 0.00000 -0.01164 3.12633 D35 0.00454 -0.00048 -0.01339 0.00000 -0.01348 -0.00894 D36 3.12960 0.00006 -0.02287 0.00000 -0.02288 3.10671 D37 -1.04539 -0.00084 -0.02921 0.00000 -0.02919 -1.07458 D38 0.97407 -0.00001 -0.02515 0.00000 -0.02515 0.94892 D39 -1.03610 0.00003 -0.02668 0.00000 -0.02669 -1.06279 D40 1.07211 -0.00087 -0.03301 0.00000 -0.03300 1.03910 D41 3.09156 -0.00003 -0.02896 0.00000 -0.02896 3.06260 D42 1.04639 0.00107 -0.01557 0.00000 -0.01558 1.03081 D43 -3.12859 0.00017 -0.02191 0.00000 -0.02189 3.13271 D44 -1.10913 0.00100 -0.01785 0.00000 -0.01785 -1.12698 D45 3.08899 0.00061 0.03535 0.00000 0.03535 3.12434 D46 0.95961 0.00038 0.03293 0.00000 0.03292 0.99253 D47 -1.11611 0.00022 0.03068 0.00000 0.03070 -1.08542 D48 -2.88969 0.00014 0.02130 0.00000 0.02129 -2.86840 D49 0.25611 0.00001 0.01026 0.00000 0.01024 0.26636 D50 1.27743 0.00021 0.01710 0.00000 0.01711 1.29454 D51 -1.85996 0.00008 0.00606 0.00000 0.00607 -1.85388 D52 -0.71858 0.00005 0.01921 0.00000 0.01922 -0.69936 D53 2.42722 -0.00008 0.00818 0.00000 0.00817 2.43540 D54 -2.80532 -0.00075 0.02114 0.00000 0.02112 -2.78420 D55 -0.66978 -0.00018 0.03859 0.00000 0.03857 -0.63122 D56 1.38145 0.00022 0.04515 0.00000 0.04521 1.42666 D57 0.33211 -0.00063 0.03207 0.00000 0.03204 0.36415 D58 2.46765 -0.00006 0.04952 0.00000 0.04949 2.51714 D59 -1.76430 0.00034 0.05608 0.00000 0.05613 -1.70817 Item Value Threshold Converged? Maximum Force 0.007237 0.000450 NO RMS Force 0.001352 0.000300 NO Maximum Displacement 0.378014 0.001800 NO RMS Displacement 0.107791 0.001200 NO Predicted change in Energy=-3.202151D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.141913 -0.626322 0.356061 2 8 0 0.224600 0.224690 1.489702 3 6 0 1.409089 0.287469 2.168105 4 6 0 2.545471 -0.449823 1.846376 5 6 0 3.704290 -0.293073 2.609108 6 6 0 3.752246 0.578414 3.687313 7 6 0 2.601307 1.312951 3.997309 8 6 0 1.446187 1.174094 3.250106 9 1 0 0.556223 1.746869 3.480065 10 1 0 2.629301 2.010979 4.825041 11 6 0 4.988678 0.694763 4.548012 12 6 0 4.912886 -0.266402 5.747324 13 6 0 6.138384 -0.251674 6.643639 14 6 0 6.295476 -1.403558 7.609465 15 1 0 6.967970 -1.125335 8.419183 16 1 0 5.332006 -1.731799 8.004632 17 1 0 6.730440 -2.251604 7.069963 18 8 0 6.965778 0.638479 6.589414 19 1 0 4.048066 -0.001273 6.370164 20 1 0 4.730616 -1.289719 5.404602 21 8 0 5.121256 2.039717 4.991384 22 1 0 5.914816 2.055736 5.548195 23 1 0 5.863678 0.418453 3.944597 24 1 0 4.585908 -0.866347 2.339678 25 1 0 2.551294 -1.133725 1.009389 26 1 0 -0.873261 -0.524288 -0.021572 27 1 0 0.849706 -0.324678 -0.422066 28 1 0 0.324036 -1.670735 0.628158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419929 0.000000 3 C 2.392541 1.366450 0.000000 4 C 2.833599 2.443077 1.392290 0.000000 5 C 4.228216 3.691800 2.408207 1.396135 0.000000 6 C 5.057977 4.171199 2.807673 2.429532 1.387197 7 C 4.802925 3.622312 2.412258 2.781547 2.392277 8 C 3.649401 2.343644 1.399360 2.411637 2.768120 9 H 3.945009 2.527559 2.139736 3.384007 3.851007 10 H 5.754497 4.483068 3.393923 3.864585 3.372627 11 C 6.542848 5.680728 4.317790 3.818138 2.526820 12 C 7.208152 6.352050 5.039264 4.566804 3.363007 13 C 8.696647 7.858933 6.533553 5.996834 4.712108 14 C 9.543706 8.772584 7.506315 6.941567 5.740295 15 H 10.576294 9.762853 8.483699 7.950887 6.715745 16 H 9.309124 8.506336 7.316541 6.879852 5.816448 17 H 9.546032 8.921732 7.667587 6.931540 5.735212 18 O 9.328427 8.462965 7.109710 6.574187 5.229525 19 H 7.198483 6.203939 4.970400 4.787865 3.787990 20 H 6.854492 6.158250 4.898466 4.259255 3.140291 21 O 7.306699 6.287555 4.982115 4.766923 3.622836 22 H 8.214506 7.225140 5.903673 5.597658 4.363664 23 H 6.834306 6.153312 4.797546 4.020812 2.636808 24 H 4.872519 4.575350 3.384214 2.140145 1.085581 25 H 2.547433 2.736694 2.160334 1.080880 2.143641 26 H 1.087931 2.012515 3.265387 3.896473 5.284686 27 H 1.094277 2.085046 2.719672 2.834979 4.163852 28 H 1.094534 2.084413 2.717229 2.812374 4.153099 6 7 8 9 10 6 C 0.000000 7 C 1.400108 0.000000 8 C 2.421547 1.382713 0.000000 9 H 3.409222 2.153646 1.083045 0.000000 10 H 2.146549 1.083128 2.140223 2.485229 0.000000 11 C 1.510995 2.526850 3.803099 4.679113 2.715848 12 C 2.510866 3.301561 4.508784 5.307940 3.354375 13 C 3.888774 4.686366 5.963690 6.720334 4.554181 14 C 5.077353 5.837292 7.011698 7.740553 5.731747 15 H 5.969441 6.675773 7.905493 8.588069 6.448129 16 H 5.145092 5.725894 6.793329 7.441837 5.605604 17 H 5.321745 6.260751 7.365463 8.185115 6.326818 18 O 4.330426 5.120794 6.473311 7.209644 4.878709 19 H 2.760659 3.074205 4.229187 4.858152 2.906795 20 H 2.719597 3.645315 4.636777 5.509107 3.955505 21 O 2.389602 2.804731 4.157822 4.817610 2.497666 22 H 3.212798 3.733138 5.101681 5.752136 3.364456 23 H 2.133056 3.383189 4.535145 5.490861 3.711134 24 H 2.144399 3.381675 3.853587 4.936369 4.276020 25 H 3.397791 3.862175 3.401192 4.287467 4.945144 26 H 6.030513 5.621341 4.355252 4.411694 6.495012 27 H 5.111488 5.028003 4.010855 4.427648 6.012851 28 H 5.115635 5.043761 4.028261 4.457275 6.040123 11 12 13 14 15 11 C 0.000000 12 C 1.538809 0.000000 13 C 2.570840 1.518368 0.000000 14 C 3.934866 2.583070 1.511402 0.000000 15 H 4.713419 3.478500 2.145705 1.088714 0.000000 16 H 4.237252 2.723690 2.166407 1.091868 1.793329 17 H 4.251476 2.998984 2.128850 1.095188 1.773498 18 O 2.842431 2.396308 1.216509 2.379018 2.541475 19 H 2.165515 1.098242 2.122951 2.924572 3.740031 20 H 2.176812 1.094468 2.143493 2.706136 3.757722 21 O 1.422342 2.435785 3.002494 4.482107 5.017739 22 H 1.926226 2.536896 2.564005 4.044806 4.412586 23 H 1.098217 2.150084 2.794524 4.115512 4.860521 24 H 2.734233 3.475472 4.616501 5.566137 6.534651 25 H 4.669696 5.364457 6.737210 7.592939 8.626247 26 H 7.531900 8.174727 9.677940 10.506980 11.536572 27 H 6.547673 7.387435 8.826077 9.763498 10.781553 28 H 6.536032 7.016805 8.485657 9.190654 10.253749 16 17 18 19 20 16 H 0.000000 17 H 1.760518 0.000000 18 O 3.207846 2.939199 0.000000 19 H 2.704572 3.570552 2.995062 0.000000 20 H 2.705044 2.774518 3.180830 1.748793 0.000000 21 O 4.832020 5.032435 2.814148 2.686710 3.377646 22 H 4.551832 4.640496 2.048726 2.896839 3.551763 23 H 4.624949 4.201000 2.873690 3.058757 2.516604 24 H 5.779046 5.375272 5.097896 4.157216 3.097409 25 H 7.551389 7.446172 7.332466 5.679849 4.908327 26 H 10.216818 10.539913 10.320257 8.083767 7.837900 27 H 9.647810 9.717334 9.353869 7.514552 7.067023 28 H 8.916045 9.103641 9.218556 7.044581 6.509802 21 22 23 24 25 21 O 0.000000 22 H 0.969552 0.000000 23 H 2.067716 2.292343 0.000000 24 H 3.970309 4.538629 2.420573 0.000000 25 H 5.703659 6.487427 4.690052 2.445570 0.000000 26 H 8.224238 9.151875 7.874363 5.957770 3.627929 27 H 7.289852 8.183259 6.690284 4.677589 2.366225 28 H 7.471179 8.327675 6.786096 4.662605 2.322583 26 27 28 26 H 0.000000 27 H 1.780127 0.000000 28 H 1.780452 1.786384 0.000000 Stoichiometry C11H14O3 Framework group C1[X(C11H14O3)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.028588 -0.883909 0.109446 2 8 0 4.181565 0.027182 -0.575143 3 6 0 2.860463 0.069608 -0.228623 4 6 0 2.268617 -0.742154 0.735344 5 6 0 0.907423 -0.599765 1.011149 6 6 0 0.124078 0.330236 0.343476 7 6 0 0.734523 1.139299 -0.622482 8 6 0 2.082308 1.015476 -0.905392 9 1 0 2.561166 1.645289 -1.644999 10 1 0 0.139606 1.882606 -1.138946 11 6 0 -1.361286 0.434182 0.600371 12 6 0 -2.149639 -0.449480 -0.382266 13 6 0 -3.652557 -0.444190 -0.166281 14 6 0 -4.445334 -1.543594 -0.834975 15 1 0 -5.490819 -1.252622 -0.922113 16 1 0 -4.033699 -1.798585 -1.813602 17 1 0 -4.383743 -2.442984 -0.213090 18 8 0 -4.202295 0.398029 0.518079 19 1 0 -1.964753 -0.104484 -1.408391 20 1 0 -1.784780 -1.480646 -0.344405 21 8 0 -1.759343 1.794469 0.481105 22 1 0 -2.716031 1.802966 0.638288 23 1 0 -1.567079 0.078667 1.618870 24 1 0 0.462110 -1.231979 1.773045 25 1 0 2.845875 -1.473643 1.283068 26 1 0 6.019224 -0.752885 -0.320748 27 1 0 5.067301 -0.665034 1.180911 28 1 0 4.703097 -1.918357 -0.038804 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9960172 0.2681664 0.2563147 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 490 symmetry adapted cartesian basis functions of A symmetry. There are 462 symmetry adapted basis functions of A symmetry. 462 basis functions, 700 primitive gaussians, 490 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 857.8800286277 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 462 RedAO= T EigKep= 1.90D-06 NBF= 462 NBsUse= 461 1.00D-06 EigRej= 8.99D-07 NBFU= 461 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/385083/Gau-70316.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999993 0.003431 0.001285 -0.000495 Ang= 0.42 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999971 -0.007203 -0.002184 0.000760 Ang= -0.87 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) = -653.465553474 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000155517 -0.000150963 0.000635389 2 8 0.000408267 -0.000011278 0.000093499 3 6 -0.000661965 0.000844597 -0.000150109 4 6 0.000835561 -0.000116371 0.000177277 5 6 -0.000108526 -0.000531440 -0.001015018 6 6 -0.001486624 0.001166822 0.001772841 7 6 0.000493201 -0.000191528 -0.000121454 8 6 -0.000431050 -0.000693681 -0.000839028 9 1 0.000075030 0.000085930 0.000064034 10 1 -0.000189799 0.000011560 -0.000588603 11 6 0.000008151 -0.000278071 -0.000007594 12 6 0.000385810 0.000006235 0.000238355 13 6 0.000350847 0.000216756 -0.000177390 14 6 -0.000081256 0.000047262 -0.000154654 15 1 0.000056124 -0.000053538 -0.000067035 16 1 0.000041211 0.000101061 0.000181978 17 1 -0.000167776 -0.000118105 0.000023486 18 8 -0.000726474 -0.000171835 -0.000021935 19 1 0.000407876 -0.000135116 -0.000202529 20 1 0.000166665 -0.000506258 0.000238052 21 8 0.000760307 -0.000070884 0.000570004 22 1 -0.000130333 0.000498963 -0.000307360 23 1 -0.000099597 -0.000241057 -0.000159692 24 1 -0.000000768 0.000193643 -0.000073133 25 1 -0.000011618 0.000023046 -0.000043416 26 1 -0.000035117 0.000053256 0.000095069 27 1 0.000166967 0.000062826 0.000034089 28 1 -0.000180631 -0.000041832 -0.000195124 ------------------------------------------------------------------- Cartesian Forces: Max 0.001772841 RMS 0.000435254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002167537 RMS 0.000373689 Search for a local minimum. Step number 21 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 20 18 21 ITU= 0 -1 -1 1 1 1 -1 0 1 1 1 1 1 1 -1 1 -1 1 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00008 0.00133 0.00222 0.00370 0.00569 Eigenvalues --- 0.01002 0.01318 0.01434 0.01614 0.01720 Eigenvalues --- 0.01765 0.01766 0.01779 0.01795 0.01911 Eigenvalues --- 0.02117 0.03066 0.04098 0.05169 0.05356 Eigenvalues --- 0.05947 0.06362 0.07093 0.08023 0.09480 Eigenvalues --- 0.09730 0.10261 0.12663 0.15676 0.15823 Eigenvalues --- 0.15930 0.15994 0.16007 0.16025 0.16077 Eigenvalues --- 0.16153 0.16201 0.16492 0.16755 0.17942 Eigenvalues --- 0.21407 0.21973 0.22734 0.23924 0.24135 Eigenvalues --- 0.24976 0.25415 0.26548 0.27779 0.28527 Eigenvalues --- 0.29005 0.30315 0.31610 0.32292 0.32631 Eigenvalues --- 0.33816 0.34611 0.34735 0.34796 0.34807 Eigenvalues --- 0.34811 0.34817 0.34825 0.34842 0.34855 Eigenvalues --- 0.34923 0.34972 0.35268 0.36569 0.37906 Eigenvalues --- 0.40515 0.41315 0.41839 0.42154 0.44797 Eigenvalues --- 0.47563 0.57625 0.74438 RFO step: Lambda=-4.44425934D-04 EMin= 7.54430371D-05 Quartic linear search produced a step of -0.01689. Iteration 1 RMS(Cart)= 0.15281106 RMS(Int)= 0.01348905 Iteration 2 RMS(Cart)= 0.02505165 RMS(Int)= 0.00024597 Iteration 3 RMS(Cart)= 0.00039098 RMS(Int)= 0.00008525 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00008525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68328 -0.00041 0.00002 -0.00445 -0.00443 2.67885 R2 2.05589 0.00000 0.00000 0.00007 0.00007 2.05596 R3 2.06788 0.00010 0.00001 -0.00008 -0.00007 2.06781 R4 2.06837 -0.00004 -0.00001 0.00034 0.00033 2.06870 R5 2.58222 -0.00077 -0.00002 -0.00677 -0.00679 2.57543 R6 2.63105 0.00025 0.00000 0.00221 0.00220 2.63325 R7 2.64441 -0.00076 0.00005 -0.00554 -0.00550 2.63891 R8 2.63831 -0.00061 -0.00000 -0.00409 -0.00410 2.63422 R9 2.04257 0.00002 -0.00000 0.00029 0.00028 2.04285 R10 2.62142 0.00087 -0.00003 0.00680 0.00678 2.62820 R11 2.05145 -0.00008 0.00002 -0.00200 -0.00199 2.04946 R12 2.64582 -0.00032 0.00004 -0.00578 -0.00572 2.64010 R13 2.85537 0.00083 -0.00017 0.00870 0.00852 2.86389 R14 2.61295 0.00041 -0.00003 0.00253 0.00251 2.61546 R15 2.04682 -0.00045 0.00003 -0.00169 -0.00166 2.04515 R16 2.04666 -0.00000 -0.00000 0.00005 0.00004 2.04670 R17 2.90793 0.00041 -0.00018 0.00541 0.00522 2.91315 R18 2.68784 0.00055 0.00021 -0.00325 -0.00304 2.68480 R19 2.07533 0.00007 -0.00005 0.00253 0.00247 2.07780 R20 2.86930 -0.00055 -0.00009 0.00194 0.00185 2.87115 R21 2.07538 -0.00047 -0.00007 0.00055 0.00047 2.07585 R22 2.06824 0.00037 0.00009 -0.00085 -0.00076 2.06748 R23 2.85614 -0.00001 0.00002 -0.00136 -0.00134 2.85480 R24 2.29887 -0.00062 -0.00004 -0.00094 -0.00098 2.29789 R25 2.05737 -0.00003 0.00000 -0.00069 -0.00069 2.05668 R26 2.06333 -0.00000 -0.00006 0.00336 0.00330 2.06663 R27 2.06961 0.00001 0.00004 -0.00185 -0.00181 2.06779 R28 1.83219 -0.00028 -0.00005 -0.00037 -0.00041 1.83178 A1 1.84965 -0.00022 -0.00004 -0.00056 -0.00060 1.84905 A2 1.94426 -0.00020 -0.00005 0.00229 0.00225 1.94651 A3 1.94306 0.00040 0.00004 0.00107 0.00112 1.94418 A4 1.90803 0.00013 0.00003 -0.00156 -0.00153 1.90650 A5 1.90821 -0.00011 -0.00001 -0.00108 -0.00109 1.90713 A6 1.90941 -0.00001 0.00002 -0.00029 -0.00027 1.90914 A7 2.06506 -0.00017 -0.00002 0.00154 0.00152 2.06658 A8 2.17542 0.00010 -0.00001 0.00225 0.00225 2.17768 A9 2.02191 -0.00011 -0.00004 0.00095 0.00092 2.02283 A10 2.08582 0.00001 0.00005 -0.00323 -0.00321 2.08261 A11 2.08491 -0.00006 -0.00003 0.00049 0.00044 2.08535 A12 2.11577 0.00000 0.00001 -0.00087 -0.00085 2.11493 A13 2.08244 0.00006 0.00001 0.00034 0.00036 2.08280 A14 2.12217 0.00022 0.00001 0.00213 0.00213 2.12429 A15 2.07053 -0.00008 -0.00000 0.00161 0.00162 2.07215 A16 2.09046 -0.00014 -0.00000 -0.00376 -0.00376 2.08670 A17 2.06379 -0.00038 0.00001 -0.00372 -0.00385 2.05994 A18 2.11695 -0.00178 0.00017 -0.02282 -0.02281 2.09414 A19 2.10151 0.00217 -0.00016 0.02783 0.02752 2.12903 A20 2.11110 0.00001 0.00002 0.00039 0.00042 2.11152 A21 2.07837 0.00029 0.00004 0.00585 0.00588 2.08425 A22 2.09356 -0.00030 -0.00007 -0.00637 -0.00645 2.08711 A23 2.09857 0.00019 -0.00006 0.00387 0.00380 2.10236 A24 2.06857 0.00003 0.00002 0.00041 0.00043 2.06900 A25 2.11603 -0.00022 0.00004 -0.00429 -0.00425 2.11178 A26 1.93430 0.00092 0.00003 0.01686 0.01686 1.95116 A27 1.90355 -0.00010 -0.00007 0.00187 0.00170 1.90525 A28 1.89612 -0.00048 -0.00005 -0.01166 -0.01169 1.88443 A29 1.93080 -0.00015 0.00004 0.00121 0.00117 1.93196 A30 1.88632 -0.00031 -0.00005 -0.00394 -0.00394 1.88238 A31 1.91232 0.00011 0.00009 -0.00484 -0.00476 1.90755 A32 1.99793 -0.00040 -0.00011 -0.00071 -0.00082 1.99712 A33 1.90710 0.00007 0.00012 0.00128 0.00139 1.90849 A34 1.92640 0.00051 -0.00000 0.00778 0.00776 1.93417 A35 1.87386 0.00007 -0.00006 0.00361 0.00355 1.87741 A36 1.90534 -0.00017 0.00008 -0.01187 -0.01178 1.89356 A37 1.84644 -0.00007 -0.00003 -0.00014 -0.00018 1.84626 A38 2.04174 0.00002 -0.00002 -0.00235 -0.00237 2.03937 A39 2.12908 -0.00038 -0.00001 -0.00130 -0.00131 2.12777 A40 2.11234 0.00036 0.00002 0.00367 0.00369 2.11604 A41 1.92272 -0.00002 -0.00004 0.00208 0.00196 1.92468 A42 1.94838 0.00003 0.00019 -0.01398 -0.01380 1.93457 A43 1.89297 0.00014 -0.00015 0.01445 0.01426 1.90724 A44 1.93126 -0.00007 0.00005 -0.00490 -0.00490 1.92636 A45 1.89540 -0.00002 -0.00010 0.00971 0.00950 1.90490 A46 1.87125 -0.00006 0.00004 -0.00646 -0.00638 1.86488 A47 1.84516 0.00084 0.00004 0.00861 0.00865 1.85381 D1 3.13943 0.00015 0.00035 0.01479 0.01514 -3.12861 D2 -1.07019 0.00006 0.00034 0.01381 0.01415 -1.05604 D3 1.06631 0.00020 0.00036 0.01584 0.01620 1.08251 D4 -0.02599 0.00025 0.00046 0.04466 0.04512 0.01914 D5 3.10694 0.00034 0.00057 0.03994 0.04051 -3.13574 D6 3.13304 0.00012 0.00011 0.00119 0.00134 3.13438 D7 0.00387 0.00015 0.00006 0.00511 0.00512 0.00899 D8 0.00041 0.00003 -0.00000 0.00605 0.00608 0.00649 D9 -3.12876 0.00007 -0.00006 0.00997 0.00986 -3.11890 D10 -3.13779 -0.00014 -0.00011 -0.00356 -0.00364 -3.14142 D11 -0.00235 -0.00015 -0.00009 -0.00680 -0.00693 -0.00928 D12 -0.00439 -0.00006 0.00000 -0.00799 -0.00795 -0.01234 D13 3.13105 -0.00007 0.00002 -0.01123 -0.01125 3.11980 D14 0.00422 0.00008 0.00002 0.00916 0.00909 0.01331 D15 -3.12988 0.00014 -0.00001 0.01183 0.01166 -3.11822 D16 3.13363 0.00004 0.00008 0.00531 0.00537 3.13900 D17 -0.00047 0.00011 0.00004 0.00798 0.00794 0.00747 D18 -0.00474 -0.00016 -0.00003 -0.02185 -0.02182 -0.02656 D19 3.09053 0.00020 0.00076 0.01084 0.01111 3.10164 D20 3.12927 -0.00022 -0.00000 -0.02453 -0.02438 3.10489 D21 -0.05865 0.00014 0.00079 0.00816 0.00855 -0.05010 D22 0.00067 0.00013 0.00003 0.01979 0.01982 0.02049 D23 -3.12195 0.00026 0.00012 0.02753 0.02776 -3.09419 D24 -3.09502 -0.00011 -0.00075 -0.01121 -0.01240 -3.10742 D25 0.06554 0.00001 -0.00066 -0.00347 -0.00446 0.06108 D26 -1.60459 0.00004 -0.00179 -0.22420 -0.22597 -1.83057 D27 2.54890 -0.00030 -0.00182 -0.23784 -0.23970 2.30920 D28 0.46538 -0.00009 -0.00186 -0.22624 -0.22816 0.23722 D29 1.48968 0.00034 -0.00099 -0.19168 -0.19259 1.29708 D30 -0.64002 0.00000 -0.00102 -0.20531 -0.20632 -0.84633 D31 -2.72353 0.00021 -0.00106 -0.19372 -0.19478 -2.91831 D32 0.00387 -0.00003 -0.00002 -0.00514 -0.00526 -0.00139 D33 -3.13140 -0.00001 -0.00004 -0.00183 -0.00189 -3.13329 D34 3.12633 -0.00015 -0.00011 -0.01282 -0.01307 3.11325 D35 -0.00894 -0.00013 -0.00013 -0.00951 -0.00971 -0.01865 D36 3.10671 -0.00017 -0.00022 -0.01288 -0.01312 3.09359 D37 -1.07458 -0.00029 -0.00028 -0.00777 -0.00807 -1.08265 D38 0.94892 -0.00005 -0.00024 -0.00275 -0.00300 0.94591 D39 -1.06279 0.00022 -0.00025 0.00157 0.00133 -1.06146 D40 1.03910 0.00010 -0.00032 0.00669 0.00639 1.04549 D41 3.06260 0.00034 -0.00028 0.01170 0.01145 3.07405 D42 1.03081 0.00007 -0.00015 -0.00608 -0.00623 1.02458 D43 3.13271 -0.00005 -0.00021 -0.00096 -0.00118 3.13153 D44 -1.12698 0.00019 -0.00017 0.00405 0.00389 -1.12310 D45 3.12434 0.00068 0.00034 0.06926 0.06958 -3.08927 D46 0.99253 -0.00030 0.00031 0.04620 0.04653 1.03906 D47 -1.08542 0.00011 0.00029 0.05336 0.05365 -1.03177 D48 -2.86840 -0.00018 0.00020 -0.06151 -0.06131 -2.92972 D49 0.26636 -0.00013 0.00010 -0.05771 -0.05762 0.20873 D50 1.29454 -0.00007 0.00016 -0.06531 -0.06515 1.22939 D51 -1.85388 -0.00002 0.00006 -0.06151 -0.06146 -1.91534 D52 -0.69936 0.00006 0.00018 -0.06111 -0.06091 -0.76027 D53 2.43540 0.00012 0.00008 -0.05731 -0.05722 2.37818 D54 -2.78420 -0.00009 0.00020 -0.15605 -0.15582 -2.94003 D55 -0.63122 -0.00017 0.00037 -0.17065 -0.17024 -0.80146 D56 1.42666 -0.00014 0.00043 -0.17774 -0.17737 1.24928 D57 0.36415 -0.00014 0.00031 -0.15980 -0.15947 0.20468 D58 2.51714 -0.00022 0.00047 -0.17439 -0.17388 2.34325 D59 -1.70817 -0.00019 0.00053 -0.18149 -0.18102 -1.88919 Item Value Threshold Converged? Maximum Force 0.002168 0.000450 NO RMS Force 0.000374 0.000300 NO Maximum Displacement 0.697281 0.001800 NO RMS Displacement 0.168849 0.001200 NO Predicted change in Energy=-3.319756D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.141017 -0.575552 0.306756 2 8 0 0.202074 0.190738 1.497815 3 6 0 1.388179 0.257503 2.165705 4 6 0 2.568018 -0.358870 1.753657 5 6 0 3.723354 -0.210142 2.519310 6 6 0 3.729130 0.527503 3.698346 7 6 0 2.541642 1.152047 4.087761 8 6 0 1.387396 1.020149 3.335507 9 1 0 0.468638 1.510433 3.633069 10 1 0 2.531958 1.767912 4.977636 11 6 0 4.994410 0.620697 4.527285 12 6 0 4.916809 -0.258806 5.790970 13 6 0 6.181324 -0.261439 6.633235 14 6 0 6.276216 -1.308356 7.718202 15 1 0 7.113428 -1.091853 8.379041 16 1 0 5.344914 -1.362814 8.288905 17 1 0 6.425405 -2.290824 7.260124 18 8 0 7.079875 0.536231 6.446247 19 1 0 4.094296 0.092331 6.428827 20 1 0 4.671049 -1.292654 5.530707 21 8 0 5.225614 1.978860 4.874302 22 1 0 6.064822 1.995278 5.359141 23 1 0 5.830014 0.255324 3.913096 24 1 0 4.640036 -0.676878 2.175718 25 1 0 2.607682 -0.938793 0.842207 26 1 0 -0.879021 -0.478575 -0.059027 27 1 0 0.833276 -0.195891 -0.450868 28 1 0 0.356806 -1.631302 0.499676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417585 0.000000 3 C 2.388531 1.362857 0.000000 4 C 2.833868 2.442379 1.393456 0.000000 5 C 4.226353 3.688302 2.407648 1.393968 0.000000 6 C 5.059068 4.170836 2.811039 2.432212 1.390784 7 C 4.800375 3.620154 2.413501 2.780577 2.389989 8 C 3.643220 2.338808 1.396449 2.407865 2.763421 9 H 3.939926 2.524274 2.137416 3.381402 3.846299 10 H 5.746785 4.474929 3.390652 3.862453 3.372757 11 C 6.542117 5.685863 4.325953 3.813127 2.517507 12 C 7.279088 6.392338 5.085307 4.671908 3.482881 13 C 8.752618 7.894836 6.572851 6.072541 4.792560 14 C 9.649207 8.822454 7.561418 7.087175 5.895054 15 H 10.679086 9.836825 8.555979 8.068068 6.826893 16 H 9.561120 8.659170 7.468250 7.171368 6.102978 17 H 9.528117 8.836979 7.603994 6.995217 5.840003 18 O 9.331515 8.480005 7.127141 6.571032 5.219592 19 H 7.318075 6.282830 5.052183 4.938655 3.938707 20 H 6.951625 6.199710 4.950097 4.422760 3.337435 21 O 7.296617 6.311418 5.002547 4.718710 3.548873 22 H 8.199221 7.248311 5.923587 5.546996 4.290803 23 H 6.786806 6.124660 4.773183 3.959928 2.568524 24 H 4.872828 4.572506 3.383451 2.138345 1.084529 25 H 2.550115 2.737263 2.161008 1.081030 2.142039 26 H 1.087970 2.010100 3.260588 3.896438 5.282209 27 H 1.094239 2.084530 2.712921 2.809951 4.144239 28 H 1.094711 2.083280 2.721574 2.842712 4.175196 6 7 8 9 10 6 C 0.000000 7 C 1.397079 0.000000 8 C 2.420345 1.384040 0.000000 9 H 3.406057 2.152332 1.083069 0.000000 10 H 2.146723 1.082248 2.136763 2.476176 0.000000 11 C 1.515506 2.547859 3.819744 4.698283 2.753650 12 C 2.531390 3.245435 4.485730 5.250997 3.233668 13 C 3.905030 4.660973 5.958122 6.691436 4.491898 14 C 5.100712 5.760272 6.966384 7.639493 5.567189 15 H 5.998724 6.659685 7.917400 8.570262 6.382608 16 H 5.220851 5.642027 6.773227 7.328740 5.355247 17 H 5.281963 6.082834 7.193518 7.942806 6.069763 18 O 4.333420 5.151432 6.505013 7.250621 4.935323 19 H 2.788950 3.002386 4.213879 4.792981 2.711904 20 H 2.749133 3.548667 4.577154 5.396165 3.774740 21 O 2.393485 2.916500 4.244871 4.938513 2.703879 22 H 3.219947 3.839302 5.188861 5.876366 3.560670 23 H 2.129298 3.412918 4.544823 5.513444 3.781315 24 H 2.144453 3.377001 3.847684 4.930392 4.274545 25 H 3.400765 3.861295 3.397513 4.285222 4.943052 26 H 6.030348 5.617447 4.348067 4.404986 6.484555 27 H 5.111287 5.033350 4.015276 4.441063 6.017533 28 H 5.124891 5.039335 4.016746 4.438598 6.028107 11 12 13 14 15 11 C 0.000000 12 C 1.541573 0.000000 13 C 2.573316 1.519348 0.000000 14 C 3.942870 2.581427 1.510693 0.000000 15 H 4.717954 3.495313 2.146216 1.088350 0.000000 16 H 4.266961 2.764378 2.157279 1.093613 1.791420 17 H 4.241829 2.926325 2.137983 1.094229 1.778450 18 O 2.835263 2.395898 1.215991 2.380387 2.527345 19 H 2.169156 1.098493 2.126646 2.895719 3.784282 20 H 2.184567 1.094064 2.135393 2.713289 3.757465 21 O 1.420733 2.437783 3.004357 4.471836 5.027555 22 H 1.930606 2.566185 2.594159 4.064955 4.444069 23 H 1.099527 2.150508 2.790989 4.137998 4.838047 24 H 2.709087 3.649854 4.734725 5.813345 6.691120 25 H 4.659215 5.503154 6.838548 7.802181 8.782314 26 H 7.532586 8.237864 9.730467 10.600530 11.638571 27 H 6.539409 7.459206 8.876398 9.879114 10.872459 28 H 6.542210 7.118649 8.568669 9.340815 10.393620 16 17 18 19 20 16 H 0.000000 17 H 1.757001 0.000000 18 O 3.164151 3.013796 0.000000 19 H 2.672337 3.435776 3.018449 0.000000 20 H 2.840188 2.658005 3.159980 1.748556 0.000000 21 O 4.779177 5.036055 2.826742 2.693588 3.382486 22 H 4.514263 4.702599 2.083495 2.940818 3.575267 23 H 4.690565 4.247348 2.838647 3.060749 2.521131 24 H 6.191802 5.625260 5.065755 4.356426 3.411172 25 H 7.945158 7.588983 7.319937 5.872270 5.134660 26 H 10.450225 10.498041 10.329204 8.194636 7.919036 27 H 9.904556 9.752952 9.334142 7.618893 7.191011 28 H 9.253399 9.108596 9.233611 7.217657 6.636163 21 22 23 24 25 21 O 0.000000 22 H 0.969334 0.000000 23 H 2.063926 2.274560 0.000000 24 H 3.831214 4.393702 2.302940 0.000000 25 H 5.623527 6.400257 4.608655 2.444854 0.000000 26 H 8.224554 9.148412 7.831189 5.957633 3.630581 27 H 7.237377 8.119514 6.649449 4.649917 2.317858 28 H 7.475020 8.327541 6.720625 4.697457 2.379777 26 27 28 26 H 0.000000 27 H 1.779159 0.000000 28 H 1.779943 1.786327 0.000000 Stoichiometry C11H14O3 Framework group C1[X(C11H14O3)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.059409 -0.804290 0.225352 2 8 0 4.190347 -0.049625 -0.602150 3 6 0 2.874739 0.032697 -0.256059 4 6 0 2.311982 -0.556644 0.874295 5 6 0 0.950819 -0.394001 1.127136 6 6 0 0.129597 0.331098 0.270336 7 6 0 0.713666 0.928702 -0.849289 8 6 0 2.064814 0.782764 -1.111330 9 1 0 2.519351 1.252242 -1.975058 10 1 0 0.104294 1.534816 -1.506977 11 6 0 -1.354863 0.439649 0.555561 12 6 0 -2.185502 -0.454502 -0.386235 13 6 0 -3.679307 -0.441910 -0.109097 14 6 0 -4.510136 -1.498252 -0.799068 15 1 0 -5.569698 -1.272813 -0.694131 16 1 0 -4.240411 -1.576516 -1.856003 17 1 0 -4.304059 -2.472789 -0.346137 18 8 0 -4.188286 0.374701 0.634354 19 1 0 -2.038031 -0.125902 -1.424003 20 1 0 -1.834406 -1.490041 -0.349242 21 8 0 -1.753938 1.798228 0.439443 22 1 0 -2.693530 1.825531 0.676149 23 1 0 -1.528306 0.096816 1.585775 24 1 0 0.530002 -0.839490 2.021930 25 1 0 2.915119 -1.126024 1.567589 26 1 0 6.046410 -0.722937 -0.225078 27 1 0 5.093428 -0.403485 1.242976 28 1 0 4.763548 -1.857712 0.259428 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0336073 0.2626458 0.2567590 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 490 symmetry adapted cartesian basis functions of A symmetry. There are 462 symmetry adapted basis functions of A symmetry. 462 basis functions, 700 primitive gaussians, 490 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 856.4803602762 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 462 RedAO= T EigKep= 1.83D-06 NBF= 462 NBsUse= 461 1.00D-06 EigRej= 8.01D-07 NBFU= 461 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385083/Gau-70316.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.998838 0.048142 -0.002084 0.000165 Ang= 5.52 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -653.465319711 A.U. after 14 cycles NFock= 14 Conv=0.48D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000199283 -0.000695462 -0.000963778 2 8 -0.001105692 0.000336219 0.000201365 3 6 0.001880038 -0.000306818 -0.000101284 4 6 -0.000481210 -0.000211337 -0.000835815 5 6 -0.000838805 0.000220182 0.001320450 6 6 0.004219942 -0.002135342 -0.001696395 7 6 -0.000013097 0.000111135 0.000201069 8 6 -0.000276701 0.001460964 0.001701748 9 1 -0.000025816 -0.000002790 0.000010629 10 1 -0.000340233 0.000259254 0.000799305 11 6 -0.000198557 -0.002085189 -0.000580151 12 6 -0.000758013 0.001265410 -0.000018448 13 6 0.000143956 0.001029806 -0.000964119 14 6 -0.000819491 -0.000148906 0.000422038 15 1 -0.000015004 0.000142356 -0.000052232 16 1 0.000512890 0.000028165 -0.000064852 17 1 0.000065334 -0.000173138 -0.000204350 18 8 -0.000155723 -0.000032276 0.000135336 19 1 0.000749993 -0.000343133 -0.000319710 20 1 -0.000570499 -0.000535190 -0.000759577 21 8 -0.000203230 0.002577292 0.001066280 22 1 -0.000661398 -0.000324289 -0.000006349 23 1 -0.001128685 -0.000110241 0.000549081 24 1 0.000107041 -0.000464173 0.000118858 25 1 -0.000044124 -0.000053716 0.000020234 26 1 -0.000048280 -0.000023856 0.000012135 27 1 0.000014972 0.000141267 -0.000013925 28 1 0.000189677 0.000073806 0.000022457 ------------------------------------------------------------------- Cartesian Forces: Max 0.004219942 RMS 0.000870093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003558827 RMS 0.000682027 Search for a local minimum. Step number 22 out of a maximum of 144 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 17 19 21 22 DE= 2.34D-04 DEPred=-3.32D-04 R=-7.04D-01 Trust test=-7.04D-01 RLast= 7.03D-01 DXMaxT set to 2.80D-01 ITU= -1 0 -1 -1 1 1 1 -1 0 1 1 1 1 1 1 -1 1 -1 1 0 ITU= 1 0 Eigenvalues --- 0.00025 0.00108 0.00222 0.00370 0.00567 Eigenvalues --- 0.01030 0.01282 0.01443 0.01611 0.01744 Eigenvalues --- 0.01765 0.01766 0.01781 0.01795 0.01888 Eigenvalues --- 0.02282 0.02990 0.04111 0.05093 0.05260 Eigenvalues --- 0.05950 0.06255 0.07134 0.08085 0.09446 Eigenvalues --- 0.09702 0.10257 0.13009 0.15650 0.15809 Eigenvalues --- 0.15951 0.15994 0.16007 0.16047 0.16080 Eigenvalues --- 0.16167 0.16203 0.16426 0.16568 0.18205 Eigenvalues --- 0.21837 0.22013 0.23210 0.23982 0.24274 Eigenvalues --- 0.24994 0.25489 0.26751 0.27751 0.28505 Eigenvalues --- 0.28988 0.30501 0.31931 0.32293 0.33015 Eigenvalues --- 0.33746 0.34604 0.34743 0.34799 0.34806 Eigenvalues --- 0.34812 0.34818 0.34829 0.34838 0.34885 Eigenvalues --- 0.34942 0.34984 0.35514 0.36379 0.37954 Eigenvalues --- 0.40550 0.41141 0.41830 0.42344 0.44780 Eigenvalues --- 0.47438 0.55025 0.74374 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 RFO step: Lambda=-5.79411537D-04. DidBck=T Rises=T En-DIIS coefs: 0.40892 0.59108 Iteration 1 RMS(Cart)= 0.13861423 RMS(Int)= 0.01621924 Iteration 2 RMS(Cart)= 0.04819159 RMS(Int)= 0.00058092 Iteration 3 RMS(Cart)= 0.00100211 RMS(Int)= 0.00002796 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.00002796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67885 0.00107 0.00262 -0.00188 0.00073 2.67958 R2 2.05596 0.00004 -0.00004 0.00008 0.00004 2.05600 R3 2.06781 0.00007 0.00004 0.00031 0.00035 2.06817 R4 2.06870 -0.00003 -0.00020 0.00015 -0.00005 2.06866 R5 2.57543 0.00137 0.00401 -0.00258 0.00143 2.57686 R6 2.63325 0.00013 -0.00130 0.00113 -0.00017 2.63308 R7 2.63891 0.00145 0.00325 -0.00200 0.00125 2.64016 R8 2.63422 0.00055 0.00242 -0.00151 0.00092 2.63513 R9 2.04285 0.00001 -0.00017 0.00014 -0.00003 2.04282 R10 2.62820 -0.00074 -0.00401 0.00227 -0.00174 2.62647 R11 2.04946 0.00025 0.00118 -0.00012 0.00106 2.05052 R12 2.64010 0.00094 0.00338 -0.00253 0.00085 2.64094 R13 2.86389 -0.00289 -0.00504 0.00113 -0.00391 2.85998 R14 2.61546 -0.00057 -0.00148 0.00097 -0.00051 2.61495 R15 2.04515 0.00081 0.00098 -0.00088 0.00011 2.04526 R16 2.04670 0.00002 -0.00003 0.00009 0.00006 2.04676 R17 2.91315 -0.00216 -0.00309 0.00189 -0.00120 2.91195 R18 2.68480 0.00227 0.00180 -0.00151 0.00029 2.68508 R19 2.07780 -0.00113 -0.00146 0.00016 -0.00130 2.07650 R20 2.87115 -0.00063 -0.00109 -0.00150 -0.00259 2.86856 R21 2.07585 -0.00086 -0.00028 -0.00079 -0.00107 2.07478 R22 2.06748 0.00081 0.00045 0.00110 0.00155 2.06903 R23 2.85480 0.00016 0.00079 -0.00038 0.00042 2.85521 R24 2.29789 -0.00016 0.00058 -0.00059 -0.00001 2.29788 R25 2.05668 -0.00002 0.00041 -0.00015 0.00025 2.05694 R26 2.06663 -0.00047 -0.00195 0.00029 -0.00166 2.06497 R27 2.06779 0.00025 0.00107 -0.00026 0.00081 2.06861 R28 1.83178 -0.00058 0.00024 -0.00078 -0.00054 1.83124 A1 1.84905 0.00006 0.00035 -0.00081 -0.00045 1.84860 A2 1.94651 -0.00017 -0.00133 -0.00013 -0.00146 1.94504 A3 1.94418 -0.00006 -0.00066 0.00191 0.00125 1.94542 A4 1.90650 0.00003 0.00091 -0.00023 0.00068 1.90717 A5 1.90713 0.00012 0.00064 -0.00061 0.00003 1.90716 A6 1.90914 0.00003 0.00016 -0.00019 -0.00003 1.90911 A7 2.06658 -0.00016 -0.00090 -0.00034 -0.00124 2.06534 A8 2.17768 -0.00047 -0.00133 0.00024 -0.00111 2.17657 A9 2.02283 0.00000 -0.00054 0.00010 -0.00046 2.02237 A10 2.08261 0.00048 0.00190 -0.00026 0.00164 2.08424 A11 2.08535 -0.00023 -0.00026 -0.00044 -0.00068 2.08466 A12 2.11493 0.00009 0.00050 -0.00018 0.00031 2.11523 A13 2.08280 0.00015 -0.00021 0.00060 0.00038 2.08318 A14 2.12429 -0.00015 -0.00126 -0.00016 -0.00140 2.12289 A15 2.07215 0.00005 -0.00096 -0.00032 -0.00128 2.07086 A16 2.08670 0.00010 0.00222 0.00044 0.00265 2.08935 A17 2.05994 0.00048 0.00228 0.00064 0.00296 2.06290 A18 2.09414 0.00308 0.01348 -0.00403 0.00949 2.10363 A19 2.12903 -0.00356 -0.01627 0.00338 -0.01286 2.11617 A20 2.11152 0.00012 -0.00025 -0.00126 -0.00150 2.11002 A21 2.08425 0.00021 -0.00348 -0.00145 -0.00492 2.07933 A22 2.08711 -0.00033 0.00381 0.00258 0.00640 2.09351 A23 2.10236 -0.00069 -0.00224 0.00137 -0.00087 2.10150 A24 2.06900 0.00034 -0.00025 0.00043 0.00017 2.06917 A25 2.11178 0.00035 0.00251 -0.00182 0.00069 2.11247 A26 1.95116 -0.00046 -0.00997 -0.00474 -0.01470 1.93647 A27 1.90525 -0.00022 -0.00100 0.00511 0.00413 1.90938 A28 1.88443 0.00027 0.00691 -0.00311 0.00376 1.88820 A29 1.93196 -0.00003 -0.00069 0.00065 -0.00000 1.93196 A30 1.88238 -0.00011 0.00233 -0.00001 0.00229 1.88467 A31 1.90755 0.00059 0.00281 0.00206 0.00487 1.91242 A32 1.99712 -0.00134 0.00048 -0.00041 0.00007 1.99719 A33 1.90849 0.00067 -0.00082 -0.00222 -0.00304 1.90545 A34 1.93417 -0.00027 -0.00459 0.00326 -0.00132 1.93284 A35 1.87741 0.00014 -0.00210 0.00400 0.00190 1.87931 A36 1.89356 0.00107 0.00696 -0.00331 0.00364 1.89721 A37 1.84626 -0.00015 0.00010 -0.00137 -0.00127 1.84499 A38 2.03937 -0.00017 0.00140 -0.00029 0.00110 2.04047 A39 2.12777 0.00013 0.00077 -0.00102 -0.00025 2.12753 A40 2.11604 0.00005 -0.00218 0.00132 -0.00086 2.11517 A41 1.92468 -0.00026 -0.00116 0.00028 -0.00084 1.92383 A42 1.93457 0.00029 0.00816 -0.00223 0.00593 1.94051 A43 1.90724 -0.00014 -0.00843 0.00299 -0.00543 1.90181 A44 1.92636 -0.00007 0.00290 -0.00123 0.00169 1.92805 A45 1.90490 0.00013 -0.00561 0.00138 -0.00418 1.90072 A46 1.86488 0.00006 0.00377 -0.00112 0.00263 1.86751 A47 1.85381 -0.00049 -0.00511 0.00481 -0.00030 1.85351 D1 -3.12861 -0.00015 -0.00895 -0.00007 -0.00902 -3.13763 D2 -1.05604 -0.00016 -0.00836 -0.00091 -0.00927 -1.06532 D3 1.08251 -0.00029 -0.00958 0.00011 -0.00946 1.07305 D4 0.01914 -0.00041 -0.02667 0.02104 -0.00563 0.01350 D5 -3.13574 -0.00021 -0.02395 0.02837 0.00443 -3.13131 D6 3.13438 0.00012 -0.00079 0.00815 0.00735 -3.14146 D7 0.00899 0.00001 -0.00303 0.00976 0.00675 0.01574 D8 0.00649 -0.00008 -0.00359 0.00058 -0.00303 0.00347 D9 -3.11890 -0.00020 -0.00583 0.00219 -0.00362 -3.12252 D10 -3.14142 -0.00006 0.00215 -0.00757 -0.00544 3.13633 D11 -0.00928 -0.00003 0.00410 -0.01018 -0.00607 -0.01535 D12 -0.01234 0.00012 0.00470 -0.00066 0.00403 -0.00831 D13 3.11980 0.00015 0.00665 -0.00326 0.00341 3.12320 D14 0.01331 -0.00014 -0.00537 0.00263 -0.00271 0.01060 D15 -3.11822 -0.00015 -0.00689 0.00728 0.00044 -3.11778 D16 3.13900 -0.00003 -0.00318 0.00104 -0.00213 3.13687 D17 0.00747 -0.00004 -0.00469 0.00569 0.00102 0.00849 D18 -0.02656 0.00033 0.01290 -0.00564 0.00724 -0.01931 D19 3.10164 0.00020 -0.00657 -0.00591 -0.01233 3.08931 D20 3.10489 0.00034 0.01441 -0.01033 0.00404 3.10893 D21 -0.05010 0.00021 -0.00505 -0.01060 -0.01554 -0.06564 D22 0.02049 -0.00030 -0.01172 0.00552 -0.00620 0.01429 D23 -3.09419 -0.00027 -0.01641 0.01112 -0.00533 -3.09953 D24 -3.10742 -0.00022 0.00733 0.00586 0.01334 -3.09408 D25 0.06108 -0.00019 0.00264 0.01146 0.01421 0.07528 D26 -1.83057 0.00028 0.13357 0.14431 0.27785 -1.55272 D27 2.30920 0.00078 0.14168 0.14309 0.28480 2.59400 D28 0.23722 0.00004 0.13486 0.13955 0.27442 0.51164 D29 1.29708 0.00017 0.11384 0.14400 0.25780 1.55489 D30 -0.84633 0.00068 0.12195 0.14278 0.26475 -0.58158 D31 -2.91831 -0.00007 0.11513 0.13924 0.25437 -2.66394 D32 -0.00139 0.00008 0.00311 -0.00247 0.00067 -0.00072 D33 -3.13329 0.00005 0.00112 0.00019 0.00132 -3.13198 D34 3.11325 0.00007 0.00773 -0.00814 -0.00037 3.11288 D35 -0.01865 0.00004 0.00574 -0.00548 0.00028 -0.01838 D36 3.09359 0.00036 0.00776 0.01361 0.02137 3.11496 D37 -1.08265 0.00011 0.00477 0.01685 0.02162 -1.06102 D38 0.94591 0.00017 0.00177 0.01574 0.01751 0.96343 D39 -1.06146 -0.00026 -0.00079 0.01732 0.01653 -1.04493 D40 1.04549 -0.00051 -0.00377 0.02056 0.01679 1.06228 D41 3.07405 -0.00045 -0.00677 0.01945 0.01268 3.08673 D42 1.02458 0.00037 0.00368 0.02020 0.02389 1.04846 D43 3.13153 0.00012 0.00070 0.02344 0.02414 -3.12752 D44 -1.12310 0.00018 -0.00230 0.02233 0.02003 -1.10307 D45 -3.08927 -0.00065 -0.04113 0.00470 -0.03643 -3.12570 D46 1.03906 0.00011 -0.02751 0.00676 -0.02074 1.01832 D47 -1.03177 -0.00010 -0.03171 0.00510 -0.02660 -1.05837 D48 -2.92972 0.00022 0.03624 -0.02615 0.01009 -2.91963 D49 0.20873 0.00024 0.03406 -0.02496 0.00910 0.21784 D50 1.22939 0.00014 0.03851 -0.02596 0.01255 1.24194 D51 -1.91534 0.00017 0.03633 -0.02477 0.01156 -1.90378 D52 -0.76027 -0.00028 0.03600 -0.02474 0.01125 -0.74902 D53 2.37818 -0.00025 0.03382 -0.02356 0.01026 2.38844 D54 -2.94003 -0.00001 0.09210 -0.05491 0.03718 -2.90284 D55 -0.80146 -0.00009 0.10063 -0.05780 0.04281 -0.75865 D56 1.24928 0.00007 0.10484 -0.05866 0.04621 1.29549 D57 0.20468 -0.00004 0.09426 -0.05609 0.03816 0.24285 D58 2.34325 -0.00011 0.10278 -0.05898 0.04379 2.38704 D59 -1.88919 0.00005 0.10700 -0.05984 0.04719 -1.84200 Item Value Threshold Converged? Maximum Force 0.003559 0.000450 NO RMS Force 0.000682 0.000300 NO Maximum Displacement 0.580439 0.001800 NO RMS Displacement 0.184360 0.001200 NO Predicted change in Energy=-3.993271D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.149451 -0.668851 0.377519 2 8 0 0.238904 0.236781 1.464938 3 6 0 1.415698 0.311607 2.149774 4 6 0 2.556184 -0.430970 1.850881 5 6 0 3.703535 -0.267062 2.626263 6 6 0 3.736775 0.612183 3.702158 7 6 0 2.587936 1.357199 3.981805 8 6 0 1.442880 1.210722 3.218778 9 1 0 0.554120 1.793349 3.427964 10 1 0 2.609522 2.075067 4.791486 11 6 0 4.973187 0.721045 4.568137 12 6 0 4.923508 -0.290833 5.729227 13 6 0 6.145859 -0.274307 6.629137 14 6 0 6.298734 -1.425141 7.596126 15 1 0 7.057808 -1.192676 8.340817 16 1 0 5.348457 -1.662851 8.080415 17 1 0 6.607322 -2.317119 7.041664 18 8 0 6.970256 0.618021 6.576817 19 1 0 4.046237 -0.079318 6.354602 20 1 0 4.779680 -1.308229 5.351086 21 8 0 5.087350 2.048024 5.063120 22 1 0 5.896629 2.069188 5.595733 23 1 0 5.848390 0.482950 3.947835 24 1 0 4.591309 -0.835189 2.368380 25 1 0 2.572547 -1.121825 1.019592 26 1 0 -0.858305 -0.561341 -0.018195 27 1 0 0.873259 -0.425436 -0.406457 28 1 0 0.301129 -1.702732 0.703747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417974 0.000000 3 C 2.388632 1.363614 0.000000 4 C 2.831915 2.442259 1.393365 0.000000 5 C 4.224902 3.688659 2.407509 1.394453 0.000000 6 C 5.056002 4.169074 2.808494 2.430882 1.389866 7 C 4.800205 3.620485 2.413244 2.781977 2.391711 8 C 3.643968 2.339675 1.397110 2.409510 2.765046 9 H 3.940990 2.525023 2.138141 3.382757 3.847965 10 H 5.750142 4.479403 3.393177 3.863965 3.372036 11 C 6.539229 5.681355 4.321093 3.814777 2.521754 12 C 7.181594 6.356733 5.047787 4.545924 3.334259 13 C 8.671522 7.862714 6.540826 5.978464 4.689136 14 C 9.512830 8.779237 7.518184 6.928412 5.725010 15 H 10.555279 9.788694 8.510305 7.934992 6.690593 16 H 9.346245 8.572087 7.384957 6.936960 5.865302 17 H 9.425057 8.841891 7.602220 6.849343 5.668375 18 O 9.306487 8.460955 7.109551 6.551251 5.202087 19 H 7.159470 6.205201 4.975252 4.756829 3.748760 20 H 6.825262 6.173156 4.918196 4.238509 3.109145 21 O 7.329332 6.303566 4.998376 4.782331 3.634947 22 H 8.231444 7.240929 5.919669 5.606539 4.368693 23 H 6.822881 6.139358 4.786558 4.008876 2.628587 24 H 4.870452 4.572610 3.383406 2.138442 1.085087 25 H 2.547319 2.736793 2.161097 1.081014 2.142696 26 H 1.087989 2.010111 3.260861 3.894763 5.281112 27 H 1.094426 2.084000 2.715103 2.815642 4.151257 28 H 1.094687 2.084465 2.718606 2.831708 4.163362 6 7 8 9 10 6 C 0.000000 7 C 1.397527 0.000000 8 C 2.419474 1.383770 0.000000 9 H 3.405822 2.152527 1.083101 0.000000 10 H 2.144147 1.082305 2.140456 2.482586 0.000000 11 C 1.513435 2.537301 3.810986 4.688068 2.733162 12 C 2.516502 3.350282 4.546624 5.360147 3.439677 13 C 3.893168 4.725356 5.996154 6.766849 4.626251 14 C 5.086975 5.880030 7.048990 7.793128 5.807560 15 H 5.983640 6.744079 7.971137 8.680463 6.562252 16 H 5.190611 5.791354 6.866329 7.521721 5.682505 17 H 5.288966 6.246504 7.330183 8.160639 6.351142 18 O 4.326558 5.146377 6.494582 7.243167 4.932179 19 H 2.758514 3.133749 4.274934 4.926151 3.024708 20 H 2.737627 3.712571 4.693196 5.583328 4.058256 21 O 2.395394 2.809546 4.169512 4.825843 2.492820 22 H 3.220786 3.749552 5.120816 5.772150 3.384069 23 H 2.129783 3.375800 4.524344 5.478750 3.706326 24 H 2.145712 3.379824 3.849874 4.932629 4.274168 25 H 3.399761 3.862707 3.399021 4.286321 4.944560 26 H 6.027681 5.617595 4.348984 4.406305 6.489183 27 H 5.114400 5.037336 4.017936 4.441581 6.023764 28 H 5.113997 5.033720 4.014623 4.439364 6.025783 11 12 13 14 15 11 C 0.000000 12 C 1.540939 0.000000 13 C 2.571693 1.517976 0.000000 14 C 3.941054 2.581320 1.510913 0.000000 15 H 4.716046 3.491270 2.145904 1.088485 0.000000 16 H 4.261442 2.755196 2.161045 1.092735 1.791858 17 H 4.244900 2.943392 2.134528 1.094659 1.776262 18 O 2.834377 2.394494 1.215984 2.380009 2.529424 19 H 2.165935 1.097925 2.126453 2.902821 3.775471 20 H 2.183669 1.094884 2.137487 2.713189 3.760546 21 O 1.420885 2.437375 2.994340 4.466145 5.012798 22 H 1.930334 2.556264 2.573326 4.046431 4.418550 23 H 1.098838 2.151163 2.802018 4.141697 4.854762 24 H 2.721512 3.420814 4.570040 5.531064 6.471586 25 H 4.663841 5.328999 6.704763 7.564871 8.586206 26 H 7.528961 8.156923 9.660627 10.485573 11.529810 27 H 6.547550 7.353180 8.793334 9.719904 10.740210 28 H 6.529650 6.972467 8.444615 9.140745 10.209688 16 17 18 19 20 16 H 0.000000 17 H 1.758355 0.000000 18 O 3.177014 2.993802 0.000000 19 H 2.679886 3.469722 3.014224 0.000000 20 H 2.810427 2.686296 3.164092 1.747915 0.000000 21 O 4.789869 5.027865 2.807405 2.697670 3.382606 22 H 4.516886 4.672846 2.054528 2.935288 3.565723 23 H 4.683228 4.241243 2.861534 3.058828 2.513878 24 H 5.821138 5.300944 5.047985 4.093704 3.025853 25 H 7.606156 7.346665 7.297237 5.632133 4.864980 26 H 10.262783 10.424009 10.303953 8.056018 7.821375 27 H 9.673965 9.588141 9.328895 7.476597 7.013470 28 H 8.938252 8.961849 9.184558 6.970902 6.466129 21 22 23 24 25 21 O 0.000000 22 H 0.969050 0.000000 23 H 2.067003 2.287804 0.000000 24 H 3.977512 4.533771 2.410896 0.000000 25 H 5.720341 6.494087 4.677719 2.444748 0.000000 26 H 8.244960 9.168697 7.861278 5.955588 3.627932 27 H 7.334360 8.214845 6.673601 4.657415 2.325114 28 H 7.481993 8.334779 6.787740 4.682871 2.365703 26 27 28 26 H 0.000000 27 H 1.779755 0.000000 28 H 1.779961 1.786441 0.000000 Stoichiometry C11H14O3 Framework group C1[X(C11H14O3)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.005400 -0.943845 0.082089 2 8 0 4.188266 0.029641 -0.546611 3 6 0 2.868481 0.083311 -0.207892 4 6 0 2.256012 -0.744442 0.730816 5 6 0 0.894678 -0.593926 0.992754 6 6 0 0.125613 0.355782 0.330695 7 6 0 0.757522 1.185093 -0.599904 8 6 0 2.108710 1.052673 -0.867439 9 1 0 2.602610 1.699979 -1.581698 10 1 0 0.181618 1.955952 -1.095378 11 6 0 -1.363138 0.452653 0.585097 12 6 0 -2.146324 -0.469814 -0.368931 13 6 0 -3.649404 -0.461655 -0.156950 14 6 0 -4.442887 -1.548158 -0.844524 15 1 0 -5.504517 -1.308678 -0.824792 16 1 0 -4.103235 -1.694606 -1.872754 17 1 0 -4.282781 -2.493768 -0.316825 18 8 0 -4.196020 0.374621 0.536210 19 1 0 -1.954174 -0.163259 -1.405532 20 1 0 -1.786704 -1.501182 -0.293271 21 8 0 -1.780902 1.802307 0.434020 22 1 0 -2.731817 1.813415 0.620288 23 1 0 -1.557549 0.120113 1.614206 24 1 0 0.435616 -1.230182 1.742323 25 1 0 2.820067 -1.492167 1.270574 26 1 0 6.003588 -0.805445 -0.328016 27 1 0 5.037195 -0.799589 1.166500 28 1 0 4.661350 -1.959176 -0.139436 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9778684 0.2689126 0.2558052 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 490 symmetry adapted cartesian basis functions of A symmetry. There are 462 symmetry adapted basis functions of A symmetry. 462 basis functions, 700 primitive gaussians, 490 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 857.7896221188 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 462 RedAO= T EigKep= 1.83D-06 NBF= 462 NBsUse= 461 1.00D-06 EigRej= 8.94D-07 NBFU= 461 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385083/Gau-70316.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.998645 -0.051960 0.002727 0.000157 Ang= -5.97 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -653.465670787 A.U. after 14 cycles NFock= 14 Conv=0.63D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000209590 -0.000282096 -0.000736889 2 8 -0.000891275 0.000223476 -0.000353630 3 6 0.000726708 -0.000428910 0.001153594 4 6 0.000259257 -0.000079520 -0.000349334 5 6 -0.000278882 0.000418779 0.000240217 6 6 0.001030999 -0.000159279 -0.000002585 7 6 0.000342552 0.000272151 -0.000050307 8 6 -0.000321182 0.000845301 0.000112336 9 1 -0.000028478 -0.000044969 0.000013547 10 1 -0.000340197 -0.000166338 0.000337868 11 6 0.000490917 -0.001421233 -0.000330835 12 6 -0.000349905 0.000539498 0.000107575 13 6 -0.000023615 0.000487356 -0.000259721 14 6 0.000000238 -0.000245148 0.000019190 15 1 -0.000082084 0.000146033 0.000000541 16 1 0.000147060 0.000097159 0.000000977 17 1 -0.000105964 -0.000153996 -0.000083010 18 8 0.000249056 0.000086581 0.000281493 19 1 0.000502231 -0.000048051 0.000028300 20 1 -0.000229462 -0.000020972 -0.000428090 21 8 -0.000645156 0.000781838 0.000016179 22 1 -0.000263259 -0.000509775 -0.000230500 23 1 -0.000145166 -0.000001712 0.000368392 24 1 0.000093411 -0.000374577 0.000116780 25 1 -0.000000627 -0.000005765 0.000047628 26 1 -0.000013027 -0.000032095 -0.000063911 27 1 -0.000060032 0.000001610 -0.000065136 28 1 0.000145472 0.000074652 0.000109330 ------------------------------------------------------------------- Cartesian Forces: Max 0.001421233 RMS 0.000381800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001445206 RMS 0.000277389 Search for a local minimum. Step number 23 out of a maximum of 144 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 20 18 21 22 23 DE= -3.51D-04 DEPred=-3.99D-04 R= 8.79D-01 TightC=F SS= 1.41D+00 RLast= 6.74D-01 DXNew= 4.7040D-01 2.0231D+00 Trust test= 8.79D-01 RLast= 6.74D-01 DXMaxT set to 4.70D-01 ITU= 1 -1 0 -1 -1 1 1 1 -1 0 1 1 1 1 1 1 -1 1 -1 1 ITU= 0 1 0 Eigenvalues --- 0.00082 0.00108 0.00221 0.00372 0.00556 Eigenvalues --- 0.00949 0.01157 0.01419 0.01640 0.01761 Eigenvalues --- 0.01764 0.01766 0.01785 0.01795 0.01941 Eigenvalues --- 0.02272 0.02973 0.04126 0.05141 0.05328 Eigenvalues --- 0.05986 0.06217 0.07117 0.07983 0.09448 Eigenvalues --- 0.09710 0.10259 0.13249 0.15617 0.15815 Eigenvalues --- 0.15967 0.15987 0.16006 0.16042 0.16087 Eigenvalues --- 0.16139 0.16229 0.16331 0.16557 0.18322 Eigenvalues --- 0.21791 0.21952 0.23152 0.24018 0.24147 Eigenvalues --- 0.24989 0.25478 0.26911 0.27765 0.28503 Eigenvalues --- 0.28964 0.30982 0.31916 0.32239 0.32590 Eigenvalues --- 0.33574 0.34579 0.34771 0.34790 0.34800 Eigenvalues --- 0.34807 0.34811 0.34827 0.34835 0.34847 Eigenvalues --- 0.34905 0.34941 0.35273 0.36161 0.37910 Eigenvalues --- 0.40624 0.40935 0.41793 0.42409 0.45053 Eigenvalues --- 0.47430 0.54911 0.74291 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 RFO step: Lambda=-9.51580392D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.01328 0.13629 -0.14957 Iteration 1 RMS(Cart)= 0.03374919 RMS(Int)= 0.00062549 Iteration 2 RMS(Cart)= 0.00072588 RMS(Int)= 0.00000426 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67958 0.00074 -0.00065 0.00327 0.00262 2.68220 R2 2.05600 0.00003 0.00001 -0.00002 -0.00001 2.05599 R3 2.06817 0.00001 -0.00001 -0.00003 -0.00003 2.06813 R4 2.06866 -0.00002 0.00005 -0.00016 -0.00011 2.06854 R5 2.57686 0.00145 -0.00100 0.00591 0.00492 2.58177 R6 2.63308 0.00033 0.00033 -0.00075 -0.00042 2.63266 R7 2.64016 0.00050 -0.00081 0.00176 0.00095 2.64111 R8 2.63513 0.00005 -0.00060 0.00181 0.00121 2.63635 R9 2.04282 -0.00003 0.00004 -0.00008 -0.00004 2.04278 R10 2.62647 -0.00025 0.00099 -0.00164 -0.00065 2.62581 R11 2.05052 0.00024 -0.00028 0.00015 -0.00013 2.05039 R12 2.64094 0.00054 -0.00084 0.00255 0.00171 2.64265 R13 2.85998 -0.00068 0.00122 -0.00274 -0.00151 2.85846 R14 2.61495 0.00032 0.00037 -0.00036 0.00001 2.61496 R15 2.04526 0.00014 -0.00025 0.00074 0.00050 2.04575 R16 2.04676 0.00000 0.00001 0.00006 0.00006 2.04683 R17 2.91195 -0.00084 0.00077 0.00026 0.00103 2.91298 R18 2.68508 0.00011 -0.00045 0.00085 0.00040 2.68548 R19 2.07650 -0.00032 0.00035 -0.00111 -0.00076 2.07575 R20 2.86856 0.00013 0.00024 0.00073 0.00097 2.86953 R21 2.07478 -0.00039 0.00006 -0.00032 -0.00026 2.07451 R22 2.06903 0.00020 -0.00009 -0.00116 -0.00125 2.06778 R23 2.85521 0.00007 -0.00019 -0.00001 -0.00020 2.85501 R24 2.29788 0.00022 -0.00015 0.00125 0.00111 2.29898 R25 2.05694 -0.00003 -0.00010 -0.00000 -0.00010 2.05684 R26 2.06497 -0.00015 0.00047 0.00012 0.00059 2.06556 R27 2.06861 0.00014 -0.00026 -0.00032 -0.00058 2.06803 R28 1.83124 -0.00036 -0.00007 0.00070 0.00063 1.83187 A1 1.84860 0.00014 -0.00010 0.00053 0.00043 1.84903 A2 1.94504 0.00008 0.00032 -0.00067 -0.00036 1.94468 A3 1.94542 -0.00025 0.00018 -0.00136 -0.00118 1.94424 A4 1.90717 -0.00007 -0.00022 0.00042 0.00020 1.90738 A5 1.90716 0.00010 -0.00016 0.00123 0.00107 1.90823 A6 1.90911 0.00001 -0.00004 -0.00005 -0.00009 1.90902 A7 2.06534 0.00022 0.00021 -0.00069 -0.00048 2.06486 A8 2.17657 -0.00027 0.00032 -0.00146 -0.00115 2.17542 A9 2.02237 0.00023 0.00013 0.00022 0.00034 2.02271 A10 2.08424 0.00004 -0.00046 0.00123 0.00077 2.08502 A11 2.08466 0.00006 0.00006 0.00003 0.00009 2.08475 A12 2.11523 -0.00002 -0.00012 0.00003 -0.00009 2.11514 A13 2.08318 -0.00004 0.00006 -0.00005 0.00001 2.08319 A14 2.12289 0.00009 0.00030 -0.00053 -0.00023 2.12266 A15 2.07086 -0.00007 0.00022 0.00024 0.00047 2.07133 A16 2.08935 -0.00002 -0.00053 0.00031 -0.00021 2.08914 A17 2.06290 0.00001 -0.00054 0.00041 -0.00013 2.06277 A18 2.10363 0.00031 -0.00329 0.00753 0.00425 2.10788 A19 2.11617 -0.00032 0.00395 -0.00803 -0.00408 2.11210 A20 2.11002 0.00009 0.00004 0.00066 0.00070 2.11072 A21 2.07933 0.00018 0.00081 0.00130 0.00212 2.08144 A22 2.09351 -0.00027 -0.00088 -0.00192 -0.00280 2.09070 A23 2.10150 -0.00028 0.00056 -0.00171 -0.00116 2.10034 A24 2.06917 0.00012 0.00007 0.00087 0.00093 2.07010 A25 2.11247 0.00017 -0.00063 0.00086 0.00024 2.11271 A26 1.93647 0.00070 0.00233 0.00013 0.00245 1.93892 A27 1.90938 -0.00076 0.00031 -0.00526 -0.00495 1.90443 A28 1.88820 0.00009 -0.00170 0.00408 0.00238 1.89058 A29 1.93196 -0.00001 0.00017 -0.00150 -0.00133 1.93063 A30 1.88467 -0.00031 -0.00056 -0.00083 -0.00139 1.88328 A31 1.91242 0.00029 -0.00065 0.00368 0.00304 1.91545 A32 1.99719 -0.00015 -0.00012 -0.00048 -0.00060 1.99658 A33 1.90545 0.00031 0.00017 -0.00083 -0.00067 1.90478 A34 1.93284 -0.00037 0.00114 -0.00350 -0.00235 1.93049 A35 1.87931 -0.00018 0.00056 -0.00314 -0.00258 1.87672 A36 1.89721 0.00037 -0.00171 0.00537 0.00366 1.90087 A37 1.84499 0.00004 -0.00004 0.00285 0.00281 1.84781 A38 2.04047 -0.00034 -0.00034 0.00069 0.00033 2.04081 A39 2.12753 0.00051 -0.00020 0.00145 0.00124 2.12876 A40 2.11517 -0.00017 0.00054 -0.00210 -0.00157 2.11360 A41 1.92383 -0.00017 0.00028 -0.00118 -0.00091 1.92292 A42 1.94051 -0.00002 -0.00199 -0.00274 -0.00473 1.93578 A43 1.90181 0.00008 0.00206 0.00239 0.00445 1.90626 A44 1.92805 -0.00001 -0.00071 -0.00227 -0.00300 1.92505 A45 1.90072 0.00015 0.00136 0.00264 0.00399 1.90471 A46 1.86751 -0.00002 -0.00092 0.00143 0.00051 1.86802 A47 1.85351 -0.00091 0.00129 -0.00693 -0.00564 1.84787 D1 -3.13763 -0.00011 0.00214 -0.01656 -0.01442 3.13113 D2 -1.06532 -0.00007 0.00199 -0.01610 -0.01411 -1.07942 D3 1.07305 -0.00018 0.00230 -0.01763 -0.01533 1.05772 D4 0.01350 -0.00019 0.00667 -0.03550 -0.02883 -0.01533 D5 -3.13131 -0.00035 0.00612 -0.04077 -0.03465 3.11722 D6 -3.14146 -0.00014 0.00030 -0.00549 -0.00520 3.13653 D7 0.01574 -0.00018 0.00086 -0.00630 -0.00545 0.01030 D8 0.00347 0.00003 0.00087 -0.00005 0.00082 0.00429 D9 -3.12252 -0.00001 0.00143 -0.00086 0.00057 -3.12195 D10 3.13633 0.00014 -0.00062 0.00429 0.00368 3.14000 D11 -0.01535 0.00019 -0.00112 0.00656 0.00545 -0.00990 D12 -0.00831 -0.00002 -0.00114 -0.00069 -0.00183 -0.01014 D13 3.12320 0.00003 -0.00164 0.00158 -0.00006 3.12314 D14 0.01060 -0.00009 0.00132 -0.00304 -0.00172 0.00888 D15 -3.11778 -0.00012 0.00175 -0.00561 -0.00386 -3.12164 D16 3.13687 -0.00005 0.00078 -0.00225 -0.00147 3.13540 D17 0.00849 -0.00008 0.00120 -0.00481 -0.00361 0.00488 D18 -0.01931 0.00013 -0.00317 0.00669 0.00351 -0.01580 D19 3.08931 0.00017 0.00150 0.00346 0.00496 3.09427 D20 3.10893 0.00016 -0.00359 0.00928 0.00568 3.11461 D21 -0.06564 0.00021 0.00107 0.00605 0.00713 -0.05851 D22 0.01429 -0.00012 0.00288 -0.00738 -0.00450 0.00980 D23 -3.09953 -0.00022 0.00408 -0.00905 -0.00497 -3.10450 D24 -3.09408 -0.00017 -0.00168 -0.00444 -0.00612 -3.10020 D25 0.07528 -0.00027 -0.00048 -0.00611 -0.00659 0.06870 D26 -1.55272 -0.00007 -0.03011 0.00190 -0.02821 -1.58092 D27 2.59400 -0.00001 -0.03207 0.00727 -0.02481 2.56919 D28 0.51164 0.00002 -0.03048 0.00346 -0.02702 0.48463 D29 1.55489 -0.00002 -0.02538 -0.00125 -0.02664 1.52825 D30 -0.58158 0.00004 -0.02734 0.00411 -0.02323 -0.60482 D31 -2.66394 0.00007 -0.02575 0.00031 -0.02544 -2.68938 D32 -0.00072 0.00006 -0.00078 0.00450 0.00373 0.00301 D33 -3.13198 0.00001 -0.00027 0.00218 0.00191 -3.13006 D34 3.11288 0.00017 -0.00196 0.00624 0.00428 3.11716 D35 -0.01838 0.00012 -0.00145 0.00391 0.00246 -0.01592 D36 3.11496 0.00027 -0.00168 0.00114 -0.00054 3.11441 D37 -1.06102 0.00017 -0.00092 -0.00385 -0.00477 -1.06579 D38 0.96343 0.00018 -0.00022 -0.00288 -0.00310 0.96033 D39 -1.04493 -0.00022 0.00042 -0.00648 -0.00606 -1.05099 D40 1.06228 -0.00033 0.00118 -0.01146 -0.01028 1.05199 D41 3.08673 -0.00031 0.00188 -0.01049 -0.00861 3.07811 D42 1.04846 -0.00006 -0.00061 -0.00339 -0.00400 1.04446 D43 -3.12752 -0.00017 0.00014 -0.00837 -0.00823 -3.13575 D44 -1.10307 -0.00015 0.00085 -0.00741 -0.00656 -1.10963 D45 -3.12570 0.00013 0.00992 -0.02726 -0.01732 3.14016 D46 1.01832 -0.00024 0.00668 -0.02289 -0.01621 1.00211 D47 -1.05837 -0.00003 0.00767 -0.02325 -0.01558 -1.07395 D48 -2.91963 0.00018 -0.00904 0.02213 0.01309 -2.90653 D49 0.21784 0.00019 -0.00850 0.03055 0.02206 0.23989 D50 1.24194 0.00001 -0.00958 0.02580 0.01622 1.25816 D51 -1.90378 0.00002 -0.00904 0.03422 0.02518 -1.87860 D52 -0.74902 -0.00013 -0.00896 0.02139 0.01243 -0.73659 D53 2.38844 -0.00012 -0.00842 0.02981 0.02139 2.40983 D54 -2.90284 0.00005 -0.02281 -0.02671 -0.04953 -2.95238 D55 -0.75865 -0.00009 -0.02489 -0.03231 -0.05720 -0.81585 D56 1.29549 -0.00008 -0.02592 -0.03071 -0.05664 1.23885 D57 0.24285 0.00005 -0.02334 -0.03508 -0.05842 0.18443 D58 2.38704 -0.00010 -0.02543 -0.04068 -0.06609 2.32095 D59 -1.84200 -0.00008 -0.02645 -0.03907 -0.06553 -1.90753 Item Value Threshold Converged? Maximum Force 0.001445 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.148786 0.001800 NO RMS Displacement 0.033801 0.001200 NO Predicted change in Energy=-4.891280D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.150464 -0.640058 0.351372 2 8 0 0.227925 0.226620 1.472732 3 6 0 1.407700 0.295190 2.158279 4 6 0 2.548241 -0.441974 1.847468 5 6 0 3.699566 -0.282112 2.618950 6 6 0 3.736435 0.589185 3.700731 7 6 0 2.585602 1.327697 3.993628 8 6 0 1.437311 1.186385 3.234487 9 1 0 0.548302 1.765204 3.453143 10 1 0 2.605979 2.037122 4.811095 11 6 0 4.975308 0.702652 4.561186 12 6 0 4.923697 -0.287754 5.741273 13 6 0 6.151089 -0.263026 6.634975 14 6 0 6.310346 -1.405652 7.610463 15 1 0 7.107686 -1.186625 8.318247 16 1 0 5.374570 -1.598742 8.141304 17 1 0 6.560320 -2.317545 7.059490 18 8 0 6.970926 0.634046 6.578646 19 1 0 4.053274 -0.055159 6.368486 20 1 0 4.768223 -1.309014 5.380471 21 8 0 5.093342 2.037835 5.033276 22 1 0 5.896029 2.057054 5.576441 23 1 0 5.848268 0.448381 3.944864 24 1 0 4.586439 -0.848430 2.354364 25 1 0 2.561974 -1.125692 1.010278 26 1 0 -0.864440 -0.546254 -0.029257 27 1 0 0.858161 -0.346702 -0.430188 28 1 0 0.335624 -1.680373 0.637148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419359 0.000000 3 C 2.391704 1.366216 0.000000 4 C 2.833174 2.443626 1.393143 0.000000 5 C 4.226838 3.691194 2.407933 1.395095 0.000000 6 C 5.058501 4.171939 2.808665 2.430983 1.389520 7 C 4.802914 3.622972 2.412888 2.781930 2.392099 8 C 3.647495 2.342551 1.397615 2.410298 2.766435 9 H 3.945193 2.528223 2.139200 3.383723 3.849395 10 H 5.752041 4.480818 3.392290 3.864238 3.373466 11 C 6.542516 5.683555 4.320626 3.816423 2.523798 12 C 7.208253 6.366734 5.053702 4.563803 3.353719 13 C 8.696743 7.872254 6.546156 5.994395 4.705188 14 C 9.551161 8.793855 7.526959 6.949405 5.744016 15 H 10.591165 9.807622 8.522372 7.950725 6.701896 16 H 9.428330 8.619151 7.424259 6.995615 5.919084 17 H 9.428630 8.819516 7.576130 6.839571 5.660857 18 O 9.323142 8.467846 7.113645 6.565212 5.217311 19 H 7.195811 6.219413 4.984742 4.780623 3.773014 20 H 6.860250 6.184084 4.924338 4.261712 3.134095 21 O 7.315968 6.295257 4.988624 4.772459 3.626807 22 H 8.221148 7.233140 5.910422 5.599827 4.363817 23 H 6.823698 6.144011 4.788945 4.010235 2.628419 24 H 4.871680 4.574893 3.383888 2.139252 1.085019 25 H 2.546640 2.736859 2.160825 1.080993 2.143262 26 H 1.087983 2.011608 3.264348 3.896070 5.283268 27 H 1.094409 2.084946 2.722900 2.837809 4.168333 28 H 1.094627 2.084808 2.714045 2.809658 4.147141 6 7 8 9 10 6 C 0.000000 7 C 1.398430 0.000000 8 C 2.420744 1.383776 0.000000 9 H 3.407127 2.152702 1.083134 0.000000 10 H 2.146476 1.082567 2.138979 2.480324 0.000000 11 C 1.512634 2.534462 3.809402 4.685632 2.730748 12 C 2.518417 3.336260 4.540038 5.347360 3.412052 13 C 3.894433 4.713790 5.990310 6.754924 4.602720 14 C 5.088260 5.867402 7.043741 7.780667 5.780267 15 H 5.986676 6.743396 7.976775 8.683780 6.554237 16 H 5.214326 5.791857 6.880101 7.522489 5.654635 17 H 5.263522 6.203683 7.290637 8.112887 6.297239 18 O 4.329704 5.137561 6.489173 7.231762 4.913819 19 H 2.762695 3.115494 4.266924 4.908948 2.982913 20 H 2.736653 3.693157 4.682652 5.565352 4.024440 21 O 2.390702 2.806051 4.162592 4.819599 2.497266 22 H 3.215085 3.741147 5.111064 5.761228 3.377955 23 H 2.130555 3.379432 4.528335 5.483197 3.713070 24 H 2.145215 3.380246 3.851245 4.934059 4.275998 25 H 3.399809 3.862649 3.399657 4.287160 4.944850 26 H 6.030762 5.621218 4.353404 4.412005 6.492045 27 H 5.121019 5.035654 4.014425 4.431300 6.017352 28 H 5.109007 5.037544 4.022212 4.455004 6.032919 11 12 13 14 15 11 C 0.000000 12 C 1.541484 0.000000 13 C 2.572081 1.518488 0.000000 14 C 3.940224 2.581930 1.510805 0.000000 15 H 4.715073 3.495507 2.145114 1.088431 0.000000 16 H 4.274701 2.771665 2.157810 1.093047 1.790206 17 H 4.227929 2.921692 2.137459 1.094353 1.778499 18 O 2.838546 2.396258 1.216570 2.379365 2.521856 19 H 2.165816 1.097785 2.124865 2.908730 3.796210 20 H 2.181952 1.094222 2.140138 2.712996 3.757472 21 O 1.421096 2.436884 2.996369 4.469965 5.024516 22 H 1.926882 2.543762 2.562874 4.037231 4.416681 23 H 1.098438 2.150304 2.799017 4.133711 4.835892 24 H 2.725277 3.449530 4.595048 5.559580 6.483746 25 H 4.666473 5.353708 6.727791 7.595467 8.606603 26 H 7.532237 8.177309 9.680386 10.515771 11.560523 27 H 6.554834 7.390466 8.828285 9.772398 10.784116 28 H 6.527139 7.002992 8.473632 9.186941 10.252019 16 17 18 19 20 16 H 0.000000 17 H 1.758694 0.000000 18 O 3.158416 3.018559 0.000000 19 H 2.696545 3.446905 3.005305 0.000000 20 H 2.841443 2.654779 3.172224 1.749136 0.000000 21 O 4.792037 5.022639 2.807866 2.691681 3.380480 22 H 4.496141 4.666673 2.045671 2.912820 3.555385 23 H 4.693102 4.225903 2.869083 3.057694 2.513146 24 H 5.888361 5.309682 5.072285 4.126345 3.066351 25 H 7.680235 7.348487 7.317258 5.663957 4.898952 26 H 10.333976 10.417047 10.317483 8.084319 7.846901 27 H 9.769137 9.617386 9.351551 7.517694 7.069539 28 H 9.039359 8.966566 9.202454 7.022142 6.502688 21 22 23 24 25 21 O 0.000000 22 H 0.969383 0.000000 23 H 2.069038 2.291757 0.000000 24 H 3.970396 4.531958 2.409071 0.000000 25 H 5.709662 6.488115 4.678593 2.445792 0.000000 26 H 8.234192 9.159967 7.864057 5.956932 3.627216 27 H 7.312469 8.199862 6.683891 4.680333 2.363207 28 H 7.469062 8.323645 6.772136 4.659440 2.324549 26 27 28 26 H 0.000000 27 H 1.779866 0.000000 28 H 1.780583 1.786318 0.000000 Stoichiometry C11H14O3 Framework group C1[X(C11H14O3)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.023667 -0.907436 0.100145 2 8 0 4.189750 0.031479 -0.561368 3 6 0 2.867344 0.076097 -0.221075 4 6 0 2.264517 -0.750877 0.724209 5 6 0 0.902947 -0.607413 0.992226 6 6 0 0.125750 0.335757 0.331044 7 6 0 0.748468 1.163417 -0.608534 8 6 0 2.099357 1.039122 -0.881456 9 1 0 2.585768 1.686221 -1.601071 10 1 0 0.166833 1.927388 -1.108533 11 6 0 -1.360904 0.434034 0.592319 12 6 0 -2.155045 -0.463463 -0.377224 13 6 0 -3.657279 -0.450410 -0.156025 14 6 0 -4.460118 -1.527283 -0.847637 15 1 0 -5.523677 -1.307576 -0.775170 16 1 0 -4.163262 -1.623147 -1.895224 17 1 0 -4.259338 -2.490321 -0.368206 18 8 0 -4.198591 0.387693 0.540113 19 1 0 -1.969660 -0.132667 -1.407437 20 1 0 -1.797961 -1.496501 -0.325793 21 8 0 -1.767073 1.789927 0.465459 22 1 0 -2.720614 1.798515 0.639787 23 1 0 -1.555851 0.082290 1.614491 24 1 0 0.450247 -1.245252 1.744218 25 1 0 2.835709 -1.492797 1.264433 26 1 0 6.016033 -0.778620 -0.326850 27 1 0 5.065781 -0.715724 1.176809 28 1 0 4.685076 -1.933872 -0.073035 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9972226 0.2678285 0.2555507 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 490 symmetry adapted cartesian basis functions of A symmetry. There are 462 symmetry adapted basis functions of A symmetry. 462 basis functions, 700 primitive gaussians, 490 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 857.5446254573 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 462 RedAO= T EigKep= 1.86D-06 NBF= 462 NBsUse= 461 1.00D-06 EigRej= 8.90D-07 NBFU= 461 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385083/Gau-70316.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.001971 -0.000581 0.000036 Ang= -0.24 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -653.465704085 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015916 -0.000169779 0.000188644 2 8 0.000388228 0.000010303 0.000148627 3 6 -0.000353068 0.000143679 -0.000351348 4 6 0.000446441 -0.000026165 -0.000076344 5 6 -0.000511513 0.000280487 0.000228057 6 6 0.000185701 -0.000127827 0.000177583 7 6 0.000084552 0.000165677 -0.000220803 8 6 -0.000278961 0.000105656 0.000091224 9 1 0.000003722 -0.000074426 -0.000042133 10 1 -0.000018409 -0.000195839 0.000092128 11 6 -0.000323370 -0.001272862 0.000191876 12 6 -0.000028614 0.000882800 -0.000288556 13 6 0.000345042 0.000865514 0.000370465 14 6 0.000063043 -0.000119145 -0.000048576 15 1 -0.000072390 0.000120810 -0.000014170 16 1 0.000075904 -0.000065641 -0.000139830 17 1 -0.000158551 -0.000226496 -0.000011933 18 8 -0.000443226 -0.000376111 -0.000234555 19 1 0.000332404 -0.000160142 -0.000024897 20 1 -0.000225917 -0.000363297 -0.000249193 21 8 0.000465756 0.000332585 0.000395996 22 1 -0.000170628 0.000211997 -0.000267608 23 1 0.000035207 0.000198100 0.000080511 24 1 0.000155863 -0.000257494 -0.000037129 25 1 0.000035784 0.000037750 0.000025490 26 1 -0.000013193 -0.000005602 0.000043727 27 1 0.000148583 0.000047429 0.000071149 28 1 -0.000184305 0.000038040 -0.000098401 ------------------------------------------------------------------- Cartesian Forces: Max 0.001272862 RMS 0.000285000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000847106 RMS 0.000173283 Search for a local minimum. Step number 24 out of a maximum of 144 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 20 21 23 24 DE= -3.33D-05 DEPred=-4.89D-05 R= 6.81D-01 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 7.9112D-01 5.3483D-01 Trust test= 6.81D-01 RLast= 1.78D-01 DXMaxT set to 5.35D-01 ITU= 1 1 -1 0 -1 -1 1 1 1 -1 0 1 1 1 1 1 1 -1 1 -1 ITU= 1 0 1 0 Eigenvalues --- 0.00086 0.00119 0.00220 0.00371 0.00580 Eigenvalues --- 0.01173 0.01305 0.01462 0.01658 0.01748 Eigenvalues --- 0.01765 0.01768 0.01783 0.01811 0.01969 Eigenvalues --- 0.02206 0.03029 0.04143 0.05214 0.05297 Eigenvalues --- 0.06057 0.06269 0.07172 0.08055 0.09449 Eigenvalues --- 0.09735 0.10264 0.13020 0.15567 0.15840 Eigenvalues --- 0.15968 0.15999 0.16010 0.16045 0.16135 Eigenvalues --- 0.16173 0.16285 0.16523 0.16727 0.18372 Eigenvalues --- 0.21852 0.21946 0.22928 0.23766 0.24243 Eigenvalues --- 0.25041 0.25464 0.26778 0.27970 0.28506 Eigenvalues --- 0.29015 0.30572 0.31559 0.32234 0.32718 Eigenvalues --- 0.33640 0.34608 0.34701 0.34776 0.34800 Eigenvalues --- 0.34811 0.34817 0.34825 0.34840 0.34860 Eigenvalues --- 0.34910 0.35052 0.35227 0.36260 0.38296 Eigenvalues --- 0.40426 0.40930 0.41832 0.42296 0.44932 Eigenvalues --- 0.47230 0.53364 0.74636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 RFO step: Lambda=-3.55422720D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.80611 0.26634 0.02023 -0.09268 Iteration 1 RMS(Cart)= 0.01040993 RMS(Int)= 0.00010458 Iteration 2 RMS(Cart)= 0.00011410 RMS(Int)= 0.00000155 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68220 -0.00010 -0.00086 0.00047 -0.00040 2.68180 R2 2.05599 -0.00000 0.00001 0.00003 0.00004 2.05603 R3 2.06813 0.00006 0.00003 0.00011 0.00014 2.06827 R4 2.06854 -0.00009 0.00005 -0.00022 -0.00017 2.06837 R5 2.58177 -0.00048 -0.00148 0.00002 -0.00146 2.58031 R6 2.63266 0.00013 0.00027 0.00024 0.00051 2.63317 R7 2.64111 0.00005 -0.00060 0.00080 0.00020 2.64131 R8 2.63635 -0.00034 -0.00055 -0.00027 -0.00082 2.63553 R9 2.04278 -0.00004 0.00003 -0.00017 -0.00014 2.04265 R10 2.62581 -0.00023 0.00063 -0.00094 -0.00031 2.62550 R11 2.05039 0.00027 -0.00008 0.00073 0.00065 2.05104 R12 2.64265 0.00006 -0.00080 0.00056 -0.00024 2.64241 R13 2.85846 -0.00022 0.00080 -0.00214 -0.00134 2.85713 R14 2.61496 0.00015 0.00019 0.00028 0.00048 2.61544 R15 2.04575 -0.00006 -0.00024 0.00028 0.00004 2.04580 R16 2.04683 -0.00005 -0.00000 -0.00018 -0.00018 2.04664 R17 2.91298 -0.00085 0.00020 -0.00392 -0.00372 2.90926 R18 2.68548 0.00058 -0.00034 0.00172 0.00138 2.68686 R19 2.07575 -0.00006 0.00028 -0.00074 -0.00046 2.07529 R20 2.86953 -0.00020 -0.00020 -0.00039 -0.00059 2.86894 R21 2.07451 -0.00031 0.00002 -0.00108 -0.00107 2.07345 R22 2.06778 0.00045 0.00028 0.00123 0.00152 2.06930 R23 2.85501 0.00007 -0.00005 0.00047 0.00041 2.85542 R24 2.29898 -0.00057 -0.00031 -0.00062 -0.00093 2.29805 R25 2.05684 -0.00004 -0.00003 0.00001 -0.00002 2.05682 R26 2.06556 -0.00012 0.00007 -0.00064 -0.00057 2.06499 R27 2.06803 0.00016 0.00000 0.00058 0.00059 2.06861 R28 1.83187 -0.00029 -0.00020 -0.00085 -0.00105 1.83082 A1 1.84903 -0.00006 -0.00017 0.00003 -0.00014 1.84889 A2 1.94468 -0.00018 0.00017 -0.00045 -0.00028 1.94440 A3 1.94424 0.00019 0.00042 -0.00005 0.00037 1.94461 A4 1.90738 0.00012 -0.00013 0.00044 0.00031 1.90769 A5 1.90823 -0.00011 -0.00031 -0.00021 -0.00051 1.90772 A6 1.90902 0.00004 -0.00001 0.00024 0.00023 1.90925 A7 2.06486 0.00002 0.00014 0.00035 0.00050 2.06536 A8 2.17542 0.00002 0.00035 -0.00014 0.00022 2.17564 A9 2.02271 -0.00005 -0.00001 -0.00023 -0.00024 2.02247 A10 2.08502 0.00003 -0.00033 0.00035 0.00002 2.08504 A11 2.08475 -0.00003 -0.00003 -0.00018 -0.00021 2.08454 A12 2.11514 0.00005 -0.00004 0.00019 0.00015 2.11530 A13 2.08319 -0.00002 0.00006 0.00001 0.00007 2.08326 A14 2.12266 0.00017 0.00014 0.00047 0.00061 2.12327 A15 2.07133 -0.00014 -0.00003 -0.00040 -0.00043 2.07090 A16 2.08914 -0.00002 -0.00012 -0.00006 -0.00017 2.08897 A17 2.06277 -0.00003 -0.00012 -0.00014 -0.00026 2.06251 A18 2.10788 -0.00032 -0.00225 0.00199 -0.00026 2.10762 A19 2.11210 0.00035 0.00241 -0.00182 0.00059 2.11268 A20 2.11072 0.00001 -0.00020 0.00043 0.00023 2.11094 A21 2.08144 -0.00005 -0.00022 0.00002 -0.00021 2.08123 A22 2.09070 0.00004 0.00041 -0.00033 0.00008 2.09078 A23 2.10034 -0.00014 0.00051 -0.00087 -0.00036 2.09998 A24 2.07010 0.00000 -0.00013 -0.00001 -0.00014 2.06996 A25 2.11271 0.00013 -0.00039 0.00090 0.00050 2.11322 A26 1.93892 -0.00001 0.00002 0.00130 0.00132 1.94024 A27 1.90443 0.00002 0.00142 -0.00134 0.00008 1.90451 A28 1.89058 -0.00002 -0.00127 0.00152 0.00025 1.89082 A29 1.93063 0.00014 0.00037 0.00001 0.00037 1.93101 A30 1.88328 0.00001 0.00007 0.00018 0.00025 1.88353 A31 1.91545 -0.00015 -0.00068 -0.00165 -0.00233 1.91312 A32 1.99658 -0.00021 0.00005 -0.00137 -0.00132 1.99526 A33 1.90478 0.00027 0.00004 0.00256 0.00260 1.90738 A34 1.93049 -0.00012 0.00108 -0.00202 -0.00094 1.92955 A35 1.87672 -0.00009 0.00097 -0.00038 0.00059 1.87731 A36 1.90087 0.00022 -0.00154 0.00184 0.00031 1.90117 A37 1.84781 -0.00006 -0.00065 -0.00052 -0.00117 1.84663 A38 2.04081 -0.00027 -0.00020 -0.00086 -0.00107 2.03974 A39 2.12876 -0.00014 -0.00038 -0.00001 -0.00039 2.12838 A40 2.11360 0.00041 0.00058 0.00088 0.00146 2.11507 A41 1.92292 -0.00013 0.00030 -0.00063 -0.00034 1.92258 A42 1.93578 -0.00003 0.00007 0.00009 0.00016 1.93593 A43 1.90626 0.00017 0.00007 0.00048 0.00054 1.90680 A44 1.92505 0.00005 0.00025 -0.00008 0.00016 1.92522 A45 1.90471 0.00010 -0.00020 0.00111 0.00091 1.90562 A46 1.86802 -0.00017 -0.00050 -0.00094 -0.00143 1.86659 A47 1.84787 0.00033 0.00187 -0.00055 0.00133 1.84920 D1 3.13113 0.00012 0.00355 0.00980 0.01335 -3.13871 D2 -1.07942 0.00013 0.00338 0.01011 0.01349 -1.06594 D3 1.05772 0.00018 0.00379 0.01006 0.01385 1.07156 D4 -0.01533 0.00017 0.00936 0.00425 0.01361 -0.00171 D5 3.11722 0.00024 0.01079 0.00176 0.01255 3.12977 D6 3.13653 0.00006 0.00166 -0.00274 -0.00108 3.13545 D7 0.01030 0.00004 0.00202 -0.00386 -0.00184 0.00846 D8 0.00429 0.00000 0.00018 -0.00017 0.00002 0.00430 D9 -3.12195 -0.00003 0.00054 -0.00128 -0.00074 -3.12269 D10 3.14000 -0.00002 -0.00144 0.00352 0.00208 -3.14110 D11 -0.00990 -0.00000 -0.00214 0.00511 0.00297 -0.00693 D12 -0.01014 0.00004 -0.00009 0.00117 0.00108 -0.00906 D13 3.12314 0.00006 -0.00078 0.00276 0.00197 3.12511 D14 0.00888 -0.00005 0.00098 -0.00268 -0.00170 0.00718 D15 -3.12164 -0.00004 0.00186 -0.00418 -0.00232 -3.12396 D16 3.13540 -0.00002 0.00063 -0.00159 -0.00096 3.13444 D17 0.00488 -0.00001 0.00151 -0.00309 -0.00158 0.00330 D18 -0.01580 0.00007 -0.00218 0.00441 0.00223 -0.01357 D19 3.09427 0.00012 -0.00083 0.00573 0.00489 3.09917 D20 3.11461 0.00006 -0.00307 0.00593 0.00286 3.11747 D21 -0.05851 0.00011 -0.00172 0.00724 0.00552 -0.05298 D22 0.00980 -0.00003 0.00226 -0.00337 -0.00111 0.00868 D23 -3.10450 -0.00011 0.00315 -0.00875 -0.00560 -3.11009 D24 -3.10020 -0.00007 0.00100 -0.00477 -0.00377 -3.10397 D25 0.06870 -0.00015 0.00189 -0.01014 -0.00825 0.06044 D26 -1.58092 0.00006 0.00466 0.00056 0.00522 -1.57571 D27 2.56919 -0.00013 0.00323 0.00060 0.00383 2.57302 D28 0.48463 0.00006 0.00397 0.00248 0.00645 0.49108 D29 1.52825 0.00010 0.00599 0.00195 0.00794 1.53620 D30 -0.60482 -0.00008 0.00457 0.00199 0.00656 -0.59826 D31 -2.68938 0.00010 0.00531 0.00387 0.00918 -2.68020 D32 0.00301 -0.00002 -0.00116 0.00064 -0.00052 0.00249 D33 -3.13006 -0.00004 -0.00045 -0.00098 -0.00144 -3.13150 D34 3.11716 0.00006 -0.00207 0.00605 0.00398 3.12114 D35 -0.01592 0.00004 -0.00136 0.00442 0.00307 -0.01285 D36 3.11441 -0.00005 0.00044 -0.00603 -0.00560 3.10882 D37 -1.06579 -0.00010 0.00174 -0.00557 -0.00383 -1.06962 D38 0.96033 -0.00009 0.00159 -0.00586 -0.00426 0.95606 D39 -1.05099 0.00007 0.00250 -0.00684 -0.00435 -1.05533 D40 1.05199 0.00002 0.00380 -0.00638 -0.00258 1.04941 D41 3.07811 0.00003 0.00365 -0.00667 -0.00302 3.07510 D42 1.04446 -0.00002 0.00193 -0.00875 -0.00682 1.03764 D43 -3.13575 -0.00007 0.00324 -0.00829 -0.00505 -3.14080 D44 -1.10963 -0.00006 0.00308 -0.00857 -0.00549 -1.11511 D45 3.14016 0.00017 0.00717 0.00815 0.01532 -3.12771 D46 1.00211 0.00007 0.00595 0.00741 0.01337 1.01547 D47 -1.07395 0.00006 0.00607 0.00822 0.01429 -1.05966 D48 -2.90653 0.00018 -0.00749 0.00359 -0.00390 -2.91043 D49 0.23989 0.00007 -0.00896 0.00141 -0.00755 0.23234 D50 1.25816 0.00003 -0.00827 0.00150 -0.00677 1.25139 D51 -1.87860 -0.00008 -0.00974 -0.00069 -0.01043 -1.88903 D52 -0.73659 0.00004 -0.00724 0.00138 -0.00586 -0.74245 D53 2.40983 -0.00007 -0.00871 -0.00081 -0.00951 2.40032 D54 -2.95238 0.00001 -0.00214 -0.00166 -0.00380 -2.95618 D55 -0.81585 -0.00003 -0.00159 -0.00214 -0.00372 -0.81957 D56 1.23885 -0.00014 -0.00211 -0.00294 -0.00505 1.23380 D57 0.18443 0.00012 -0.00069 0.00051 -0.00018 0.18425 D58 2.32095 0.00008 -0.00013 0.00003 -0.00010 2.32085 D59 -1.90753 -0.00003 -0.00065 -0.00077 -0.00143 -1.90896 Item Value Threshold Converged? Maximum Force 0.000847 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.049275 0.001800 NO RMS Displacement 0.010412 0.001200 NO Predicted change in Energy=-1.781225D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.153067 -0.643153 0.351097 2 8 0 0.233137 0.234408 1.463508 3 6 0 1.409082 0.299374 2.154424 4 6 0 2.549695 -0.440233 1.848515 5 6 0 3.697430 -0.282649 2.625016 6 6 0 3.732445 0.589704 3.705795 7 6 0 2.581800 1.330038 3.994205 8 6 0 1.435745 1.190492 3.230909 9 1 0 0.546352 1.769622 3.446686 10 1 0 2.599198 2.036591 4.814252 11 6 0 4.969781 0.704475 4.567042 12 6 0 4.922634 -0.288058 5.742949 13 6 0 6.154017 -0.264644 6.630647 14 6 0 6.314614 -1.407539 7.605938 15 1 0 7.118024 -1.191588 8.307764 16 1 0 5.381981 -1.595849 8.143371 17 1 0 6.555103 -2.321837 7.054115 18 8 0 6.976404 0.628913 6.566779 19 1 0 4.054779 -0.060566 6.374589 20 1 0 4.766837 -1.308823 5.378469 21 8 0 5.084124 2.039589 5.042422 22 1 0 5.893318 2.064343 5.574604 23 1 0 5.844089 0.456546 3.950482 24 1 0 4.583799 -0.852677 2.365342 25 1 0 2.565663 -1.124407 1.011830 26 1 0 -0.854672 -0.533318 -0.044061 27 1 0 0.877040 -0.372777 -0.423917 28 1 0 0.312875 -1.683720 0.650576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419148 0.000000 3 C 2.391217 1.365442 0.000000 4 C 2.833243 2.443320 1.393413 0.000000 5 C 4.226486 3.690227 2.407643 1.394662 0.000000 6 C 5.058249 4.171240 2.808747 2.430875 1.389355 7 C 4.802547 3.622299 2.412950 2.781883 2.391665 8 C 3.647030 2.341808 1.397720 2.410635 2.766310 9 H 3.944468 2.527445 2.139129 3.383931 3.849188 10 H 5.751898 4.480356 3.392489 3.864285 3.373090 11 C 6.541485 5.682313 4.320117 3.815437 2.522846 12 C 7.207421 6.370084 5.056445 4.562961 3.350023 13 C 8.694101 7.874337 6.547449 5.990888 4.698959 14 C 9.548909 8.798284 7.529728 6.946813 5.737997 15 H 10.588670 9.812185 8.525173 7.947078 6.694793 16 H 9.432322 8.630238 7.432583 6.998750 5.917300 17 H 9.419898 8.817966 7.573589 6.832422 5.651680 18 O 9.317230 8.465853 7.111438 6.557503 5.207697 19 H 7.200362 6.229821 4.993903 4.784848 3.773104 20 H 6.855979 6.185702 4.924965 4.258020 3.127006 21 O 7.315802 6.292804 4.987466 4.772200 3.627610 22 H 8.219856 7.231004 5.909410 5.597897 4.362380 23 H 6.822949 6.141430 4.787464 4.009427 2.628956 24 H 4.871598 4.574201 3.383864 2.138877 1.085363 25 H 2.547310 2.736981 2.161100 1.080921 2.142855 26 H 1.088004 2.011342 3.263632 3.896181 5.282845 27 H 1.094480 2.084624 2.717112 2.822459 4.154362 28 H 1.094534 2.084810 2.719539 2.825718 4.161326 6 7 8 9 10 6 C 0.000000 7 C 1.398305 0.000000 8 C 2.421011 1.384029 0.000000 9 H 3.407423 2.153151 1.083037 0.000000 10 H 2.146254 1.082588 2.139272 2.481066 0.000000 11 C 1.511926 2.534151 3.809314 4.685772 2.730441 12 C 2.517342 3.340037 4.544761 5.353384 3.415381 13 C 3.892130 4.717474 5.994808 6.761785 4.607787 14 C 5.086029 5.871358 7.049398 7.788875 5.784450 15 H 5.984418 6.748534 7.983549 8.694004 6.560911 16 H 5.214373 5.798052 6.889758 7.534491 5.658758 17 H 5.258870 6.203739 7.291172 8.115335 6.297783 18 O 4.325510 5.140259 6.491711 7.237525 4.920655 19 H 2.765720 3.125648 4.278693 4.922526 2.991895 20 H 2.733533 3.695153 4.685591 5.569659 4.026015 21 O 2.390769 2.804255 4.160916 4.817741 2.495381 22 H 3.215024 3.742061 5.111407 5.762373 3.380848 23 H 2.129940 3.377488 4.526584 5.481240 3.711059 24 H 2.145246 3.380153 3.851492 4.934241 4.275941 25 H 3.399560 3.862527 3.399968 4.287370 4.944840 26 H 6.030277 5.620412 4.352351 4.410410 6.491291 27 H 5.112165 5.032453 4.014189 4.436304 6.017416 28 H 5.118230 5.040894 4.022443 4.449529 6.033588 11 12 13 14 15 11 C 0.000000 12 C 1.539514 0.000000 13 C 2.569060 1.518176 0.000000 14 C 3.937521 2.581003 1.511025 0.000000 15 H 4.712006 3.494907 2.145054 1.088421 0.000000 16 H 4.272181 2.771884 2.157888 1.092748 1.790055 17 H 4.225795 2.918966 2.138280 1.094663 1.779320 18 O 2.833936 2.395309 1.216077 2.380116 2.522956 19 H 2.165581 1.097221 2.124620 2.904722 3.794713 20 H 2.180130 1.095024 2.140684 2.714218 3.758004 21 O 1.421826 2.436136 2.996100 4.468603 5.023913 22 H 1.928041 2.550365 2.570480 4.044474 4.423929 23 H 1.098194 2.148593 2.792750 4.130202 4.829613 24 H 2.724186 3.441196 4.583033 5.546841 6.469122 25 H 4.665204 5.351474 6.722096 7.590591 8.599951 26 H 7.531179 8.180887 9.682233 10.520714 11.565041 27 H 6.543751 7.375923 8.810507 9.752770 10.763948 28 H 6.536739 7.009281 8.479031 9.190986 10.255963 16 17 18 19 20 16 H 0.000000 17 H 1.757769 0.000000 18 O 3.158701 3.020251 0.000000 19 H 2.692053 3.439000 3.008025 0.000000 20 H 2.847011 2.651770 3.170030 1.748550 0.000000 21 O 4.787589 5.023218 2.809696 2.691629 3.380156 22 H 4.500781 4.676054 2.053764 2.921547 3.561696 23 H 4.691075 4.225812 2.856022 3.057013 2.513194 24 H 5.880053 5.294248 5.056851 4.120845 3.052951 25 H 7.681978 7.338847 7.306588 5.666428 4.893538 26 H 10.346925 10.415741 10.314056 8.094768 7.848987 27 H 9.756476 9.589588 9.331423 7.511004 7.048006 28 H 9.046852 8.965373 9.206104 7.028571 6.506251 21 22 23 24 25 21 O 0.000000 22 H 0.968827 0.000000 23 H 2.067826 2.285872 0.000000 24 H 3.972693 4.530255 2.411444 0.000000 25 H 5.709570 6.485393 4.677944 2.445139 0.000000 26 H 8.231735 9.157107 7.861908 5.956860 3.628083 27 H 7.307526 8.190534 6.670436 4.663725 2.340463 28 H 7.477711 8.332789 6.787079 4.676735 2.349125 26 27 28 26 H 0.000000 27 H 1.780138 0.000000 28 H 1.780200 1.786446 0.000000 Stoichiometry C11H14O3 Framework group C1[X(C11H14O3)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.020799 -0.915263 0.096551 2 8 0 4.192019 0.037941 -0.550372 3 6 0 2.868586 0.078588 -0.216750 4 6 0 2.261649 -0.755412 0.720090 5 6 0 0.899203 -0.614204 0.982548 6 6 0 0.124717 0.334340 0.326238 7 6 0 0.751064 1.168378 -0.605066 8 6 0 2.103203 1.046019 -0.873930 9 1 0 2.592383 1.696994 -1.588006 10 1 0 0.170282 1.933115 -1.104932 11 6 0 -1.361332 0.433589 0.586484 12 6 0 -2.156306 -0.460559 -0.382338 13 6 0 -3.657210 -0.449781 -0.154238 14 6 0 -4.461558 -1.522522 -0.850977 15 1 0 -5.525170 -1.306427 -0.769167 16 1 0 -4.171526 -1.607558 -1.901095 17 1 0 -4.254096 -2.490249 -0.383271 18 8 0 -4.194577 0.380463 0.553417 19 1 0 -1.975601 -0.128926 -1.412513 20 1 0 -1.797118 -1.493883 -0.334336 21 8 0 -1.766238 1.790883 0.462418 22 1 0 -2.716722 1.803359 0.649634 23 1 0 -1.557331 0.082359 1.608370 24 1 0 0.442930 -1.259294 1.726649 25 1 0 2.830352 -1.501346 1.257259 26 1 0 6.018418 -0.770320 -0.312718 27 1 0 5.046607 -0.753146 1.178651 28 1 0 4.690076 -1.938005 -0.109908 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9980522 0.2679762 0.2555312 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 490 symmetry adapted cartesian basis functions of A symmetry. There are 462 symmetry adapted basis functions of A symmetry. 462 basis functions, 700 primitive gaussians, 490 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 857.6617830208 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 462 RedAO= T EigKep= 1.85D-06 NBF= 462 NBsUse= 461 1.00D-06 EigRej= 8.78D-07 NBFU= 461 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385083/Gau-70316.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999997 -0.002326 0.000081 0.000155 Ang= -0.27 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -653.465722649 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035861 -0.000005829 -0.000062413 2 8 -0.000070220 -0.000050381 0.000017868 3 6 0.000096053 0.000257570 -0.000116876 4 6 0.000028150 -0.000053213 0.000020170 5 6 -0.000023716 0.000057460 0.000098524 6 6 -0.000111553 0.000110006 -0.000036723 7 6 -0.000173808 0.000061419 -0.000027544 8 6 0.000019183 -0.000080032 0.000095855 9 1 -0.000014395 -0.000015458 -0.000012900 10 1 0.000016154 -0.000040748 -0.000070627 11 6 0.000055204 -0.000530082 0.000065546 12 6 0.000002253 0.000030871 -0.000175784 13 6 0.000093531 0.000041453 0.000145312 14 6 0.000259006 -0.000103090 -0.000109903 15 1 -0.000055574 0.000031787 0.000012550 16 1 -0.000092088 -0.000002651 0.000003513 17 1 -0.000078285 0.000021631 0.000042182 18 8 -0.000027696 -0.000001720 -0.000012920 19 1 0.000030381 0.000045747 0.000069453 20 1 -0.000050947 -0.000004296 -0.000013338 21 8 -0.000030793 0.000313397 0.000063471 22 1 0.000042921 0.000003704 0.000003750 23 1 0.000037773 0.000028807 -0.000018151 24 1 0.000030979 -0.000063919 -0.000049773 25 1 -0.000010857 -0.000042861 0.000024295 26 1 0.000007900 0.000002399 0.000015391 27 1 -0.000036725 0.000004097 0.000013059 28 1 0.000021308 -0.000016069 0.000016012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000530082 RMS 0.000097513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000322435 RMS 0.000061328 Search for a local minimum. Step number 25 out of a maximum of 144 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 20 21 23 24 25 DE= -1.86D-05 DEPred=-1.78D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 5.19D-02 DXNew= 8.9948D-01 1.5582D-01 Trust test= 1.04D+00 RLast= 5.19D-02 DXMaxT set to 5.35D-01 ITU= 1 1 1 -1 0 -1 -1 1 1 1 -1 0 1 1 1 1 1 1 -1 1 ITU= -1 1 0 1 0 Eigenvalues --- 0.00084 0.00119 0.00228 0.00374 0.00543 Eigenvalues --- 0.01262 0.01322 0.01474 0.01645 0.01759 Eigenvalues --- 0.01765 0.01768 0.01796 0.01866 0.01963 Eigenvalues --- 0.02123 0.03018 0.04123 0.05208 0.05291 Eigenvalues --- 0.06045 0.06149 0.07149 0.08025 0.09435 Eigenvalues --- 0.09731 0.10267 0.12944 0.15504 0.15842 Eigenvalues --- 0.15948 0.15998 0.16020 0.16038 0.16116 Eigenvalues --- 0.16205 0.16231 0.16544 0.16722 0.18393 Eigenvalues --- 0.21854 0.21951 0.22947 0.23683 0.24238 Eigenvalues --- 0.24997 0.25455 0.26644 0.27726 0.28517 Eigenvalues --- 0.29011 0.30167 0.31476 0.32293 0.32666 Eigenvalues --- 0.33963 0.34672 0.34714 0.34798 0.34800 Eigenvalues --- 0.34811 0.34822 0.34834 0.34850 0.34863 Eigenvalues --- 0.34993 0.35051 0.35104 0.36119 0.38190 Eigenvalues --- 0.40362 0.41021 0.41797 0.42668 0.45028 Eigenvalues --- 0.46847 0.52892 0.74648 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 RFO step: Lambda=-4.25708622D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15657 -0.03890 -0.11324 -0.01566 0.01122 Iteration 1 RMS(Cart)= 0.00408365 RMS(Int)= 0.00000774 Iteration 2 RMS(Cart)= 0.00001017 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68180 0.00002 0.00030 -0.00023 0.00007 2.68187 R2 2.05603 -0.00001 0.00000 -0.00004 -0.00004 2.05599 R3 2.06827 -0.00003 0.00002 -0.00009 -0.00007 2.06820 R4 2.06837 0.00002 -0.00004 0.00007 0.00003 2.06840 R5 2.58031 0.00004 0.00043 -0.00030 0.00013 2.58044 R6 2.63317 -0.00000 0.00000 0.00002 0.00002 2.63319 R7 2.64131 -0.00001 0.00021 -0.00020 0.00001 2.64132 R8 2.63553 -0.00006 0.00006 -0.00020 -0.00013 2.63540 R9 2.04265 0.00001 -0.00003 0.00001 -0.00001 2.04263 R10 2.62550 -0.00003 -0.00021 0.00012 -0.00009 2.62541 R11 2.05104 0.00007 0.00011 0.00006 0.00018 2.05121 R12 2.64241 0.00012 0.00023 -0.00004 0.00019 2.64260 R13 2.85713 0.00019 -0.00050 0.00075 0.00025 2.85737 R14 2.61544 -0.00001 0.00005 -0.00006 -0.00001 2.61542 R15 2.04580 -0.00008 0.00008 -0.00022 -0.00014 2.04566 R16 2.04664 0.00000 -0.00002 -0.00000 -0.00002 2.04662 R17 2.90926 -0.00007 -0.00053 -0.00014 -0.00067 2.90859 R18 2.68686 0.00032 0.00030 0.00071 0.00101 2.68787 R19 2.07529 0.00003 -0.00019 0.00023 0.00003 2.07532 R20 2.86894 0.00013 -0.00001 0.00029 0.00028 2.86922 R21 2.07345 0.00003 -0.00021 0.00021 0.00000 2.07345 R22 2.06930 0.00002 0.00011 -0.00005 0.00005 2.06935 R23 2.85542 0.00001 0.00006 -0.00005 0.00000 2.85543 R24 2.29805 -0.00002 -0.00000 -0.00011 -0.00012 2.29794 R25 2.05682 -0.00003 -0.00001 -0.00009 -0.00009 2.05672 R26 2.06499 0.00008 -0.00006 0.00035 0.00029 2.06528 R27 2.06861 -0.00006 0.00005 -0.00025 -0.00020 2.06841 R28 1.83082 0.00004 -0.00009 -0.00001 -0.00010 1.83072 A1 1.84889 -0.00001 0.00003 -0.00021 -0.00017 1.84872 A2 1.94440 0.00001 -0.00012 0.00004 -0.00007 1.94433 A3 1.94461 -0.00001 -0.00009 0.00014 0.00005 1.94467 A4 1.90769 -0.00000 0.00009 -0.00005 0.00004 1.90773 A5 1.90772 0.00002 0.00006 -0.00002 0.00003 1.90775 A6 1.90925 0.00001 0.00003 0.00009 0.00011 1.90936 A7 2.06536 -0.00007 -0.00000 -0.00014 -0.00014 2.06521 A8 2.17564 -0.00008 -0.00013 -0.00002 -0.00016 2.17548 A9 2.02247 0.00007 -0.00001 0.00017 0.00015 2.02262 A10 2.08504 0.00000 0.00014 -0.00010 0.00004 2.08507 A11 2.08454 0.00001 -0.00003 0.00002 -0.00001 2.08453 A12 2.11530 0.00000 0.00002 0.00003 0.00006 2.11535 A13 2.08326 -0.00001 0.00001 -0.00005 -0.00004 2.08322 A14 2.12327 0.00004 0.00004 0.00005 0.00009 2.12336 A15 2.07090 -0.00007 -0.00004 -0.00024 -0.00028 2.07062 A16 2.08897 0.00003 0.00000 0.00019 0.00019 2.08916 A17 2.06251 -0.00004 0.00000 -0.00007 -0.00007 2.06245 A18 2.10762 -0.00027 0.00076 -0.00103 -0.00027 2.10735 A19 2.11268 0.00030 -0.00075 0.00110 0.00034 2.11303 A20 2.11094 -0.00001 0.00011 -0.00009 0.00002 2.11096 A21 2.08123 -0.00001 0.00013 -0.00020 -0.00007 2.08116 A22 2.09078 0.00001 -0.00022 0.00026 0.00005 2.09083 A23 2.09998 -0.00000 -0.00024 0.00019 -0.00005 2.09993 A24 2.06996 -0.00002 0.00008 -0.00017 -0.00009 2.06988 A25 2.11322 0.00003 0.00016 -0.00003 0.00013 2.11334 A26 1.94024 0.00012 0.00024 0.00027 0.00051 1.94074 A27 1.90451 -0.00005 -0.00057 0.00056 -0.00001 1.90449 A28 1.89082 -0.00005 0.00047 -0.00038 0.00009 1.89092 A29 1.93101 0.00002 -0.00011 0.00016 0.00005 1.93106 A30 1.88353 -0.00004 -0.00007 -0.00009 -0.00016 1.88337 A31 1.91312 0.00000 0.00007 -0.00055 -0.00048 1.91264 A32 1.99526 0.00005 -0.00027 -0.00014 -0.00040 1.99486 A33 1.90738 0.00002 0.00030 -0.00002 0.00028 1.90766 A34 1.92955 -0.00004 -0.00052 0.00030 -0.00022 1.92933 A35 1.87731 -0.00005 -0.00024 0.00025 0.00001 1.87732 A36 1.90117 0.00000 0.00063 -0.00037 0.00026 1.90143 A37 1.84663 0.00001 0.00014 -0.00002 0.00012 1.84676 A38 2.03974 -0.00005 -0.00010 -0.00005 -0.00015 2.03959 A39 2.12838 -0.00000 0.00010 -0.00039 -0.00029 2.12808 A40 2.11507 0.00005 -0.00000 0.00045 0.00044 2.11551 A41 1.92258 -0.00000 -0.00019 0.00019 0.00000 1.92259 A42 1.93593 -0.00008 -0.00035 -0.00110 -0.00145 1.93448 A43 1.90680 0.00005 0.00042 0.00087 0.00129 1.90810 A44 1.92522 0.00001 -0.00026 -0.00023 -0.00050 1.92472 A45 1.90562 0.00004 0.00049 0.00084 0.00133 1.90695 A46 1.86659 -0.00003 -0.00008 -0.00055 -0.00063 1.86596 A47 1.84920 -0.00000 -0.00055 0.00053 -0.00002 1.84918 D1 -3.13871 -0.00003 0.00018 -0.00289 -0.00271 -3.14141 D2 -1.06594 -0.00003 0.00025 -0.00306 -0.00280 -1.06874 D3 1.07156 -0.00003 0.00014 -0.00281 -0.00267 1.06889 D4 -0.00171 -0.00007 -0.00179 -0.00084 -0.00264 -0.00435 D5 3.12977 0.00002 -0.00255 0.00480 0.00226 3.13203 D6 3.13545 0.00004 -0.00076 0.00283 0.00206 3.13751 D7 0.00846 0.00003 -0.00096 0.00277 0.00182 0.01028 D8 0.00430 -0.00005 0.00002 -0.00301 -0.00299 0.00131 D9 -3.12269 -0.00006 -0.00018 -0.00306 -0.00324 -3.12593 D10 -3.14110 -0.00003 0.00077 -0.00246 -0.00168 3.14040 D11 -0.00693 -0.00004 0.00116 -0.00360 -0.00244 -0.00937 D12 -0.00906 0.00005 0.00006 0.00288 0.00294 -0.00612 D13 3.12511 0.00004 0.00044 0.00174 0.00218 3.12729 D14 0.00718 0.00001 -0.00058 0.00188 0.00129 0.00847 D15 -3.12396 0.00001 -0.00095 0.00172 0.00078 -3.12318 D16 3.13444 0.00003 -0.00039 0.00193 0.00153 3.13598 D17 0.00330 0.00002 -0.00076 0.00178 0.00102 0.00432 D18 -0.01357 0.00002 0.00104 -0.00054 0.00050 -0.01307 D19 3.09917 0.00002 0.00117 -0.00042 0.00075 3.09992 D20 3.11747 0.00002 0.00141 -0.00039 0.00102 3.11849 D21 -0.05298 0.00003 0.00154 -0.00027 0.00127 -0.05171 D22 0.00868 -0.00001 -0.00095 0.00037 -0.00058 0.00810 D23 -3.11009 -0.00001 -0.00180 0.00149 -0.00030 -3.11039 D24 -3.10397 -0.00001 -0.00111 0.00029 -0.00082 -3.10479 D25 0.06044 -0.00000 -0.00195 0.00141 -0.00054 0.05990 D26 -1.57571 0.00003 0.00127 0.00049 0.00175 -1.57395 D27 2.57302 -0.00003 0.00163 -0.00026 0.00137 2.57439 D28 0.49108 0.00003 0.00161 0.00029 0.00190 0.49298 D29 1.53620 0.00004 0.00141 0.00059 0.00200 1.53820 D30 -0.59826 -0.00003 0.00178 -0.00016 0.00162 -0.59664 D31 -2.68020 0.00003 0.00176 0.00040 0.00215 -2.67805 D32 0.00249 -0.00002 0.00042 -0.00156 -0.00114 0.00135 D33 -3.13150 -0.00001 0.00003 -0.00039 -0.00036 -3.13186 D34 3.12114 -0.00003 0.00127 -0.00269 -0.00142 3.11972 D35 -0.01285 -0.00001 0.00088 -0.00152 -0.00064 -0.01349 D36 3.10882 -0.00003 -0.00070 -0.00291 -0.00360 3.10521 D37 -1.06962 -0.00005 -0.00097 -0.00269 -0.00366 -1.07328 D38 0.95606 -0.00004 -0.00092 -0.00255 -0.00347 0.95259 D39 -1.05533 -0.00001 -0.00134 -0.00191 -0.00324 -1.05858 D40 1.04941 -0.00002 -0.00161 -0.00169 -0.00330 1.04611 D41 3.07510 -0.00002 -0.00156 -0.00155 -0.00311 3.07199 D42 1.03764 -0.00002 -0.00136 -0.00254 -0.00391 1.03374 D43 -3.14080 -0.00003 -0.00164 -0.00232 -0.00396 3.13842 D44 -1.11511 -0.00003 -0.00159 -0.00219 -0.00377 -1.11889 D45 -3.12771 0.00008 -0.00058 0.00281 0.00223 -3.12548 D46 1.01547 -0.00004 -0.00043 0.00200 0.00157 1.01705 D47 -1.05966 -0.00001 -0.00032 0.00237 0.00205 -1.05761 D48 -2.91043 0.00004 0.00166 0.00201 0.00367 -2.90675 D49 0.23234 0.00003 0.00210 0.00178 0.00388 0.23622 D50 1.25139 0.00001 0.00163 0.00194 0.00357 1.25496 D51 -1.88903 0.00000 0.00207 0.00171 0.00378 -1.88525 D52 -0.74245 0.00002 0.00128 0.00202 0.00330 -0.73916 D53 2.40032 0.00001 0.00172 0.00178 0.00350 2.40382 D54 -2.95618 0.00004 -0.00451 0.00078 -0.00374 -2.95991 D55 -0.81957 0.00000 -0.00521 -0.00013 -0.00534 -0.82492 D56 1.23380 -0.00004 -0.00526 -0.00092 -0.00618 1.22762 D57 0.18425 0.00005 -0.00494 0.00100 -0.00394 0.18031 D58 2.32085 0.00001 -0.00565 0.00010 -0.00555 2.31531 D59 -1.90896 -0.00003 -0.00569 -0.00069 -0.00638 -1.91534 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.014424 0.001800 NO RMS Displacement 0.004083 0.001200 NO Predicted change in Energy=-2.124523D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.154899 -0.644683 0.350320 2 8 0 0.234293 0.235352 1.460871 3 6 0 1.409967 0.301746 2.152246 4 6 0 2.549637 -0.440893 1.850138 5 6 0 3.696378 -0.283439 2.628006 6 6 0 3.730998 0.590569 3.707399 7 6 0 2.580567 1.332375 3.993349 8 6 0 1.435465 1.193072 3.228594 9 1 0 0.546163 1.772989 3.442558 10 1 0 2.597621 2.039962 4.812414 11 6 0 4.967920 0.705595 4.569436 12 6 0 4.920948 -0.286395 5.745344 13 6 0 6.154599 -0.265231 6.630199 14 6 0 6.317441 -1.410773 7.602010 15 1 0 7.124959 -1.198420 8.300131 16 1 0 5.386783 -1.595842 8.144279 17 1 0 6.550401 -2.325520 7.047918 18 8 0 6.976432 0.628771 6.566585 19 1 0 4.055049 -0.056985 6.378973 20 1 0 4.762159 -1.306823 5.381128 21 8 0 5.082079 2.041382 5.044564 22 1 0 5.892002 2.066782 5.575511 23 1 0 5.842715 0.457935 3.953427 24 1 0 4.582210 -0.855498 2.370589 25 1 0 2.565589 -1.127521 1.015476 26 1 0 -0.853525 -0.537700 -0.043820 27 1 0 0.877380 -0.374229 -0.426007 28 1 0 0.317232 -1.684322 0.651708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419187 0.000000 3 C 2.391205 1.365510 0.000000 4 C 2.832976 2.443288 1.393424 0.000000 5 C 4.226160 3.690174 2.407585 1.394592 0.000000 6 C 5.058094 4.171332 2.808755 2.430832 1.389308 7 C 4.802529 3.622417 2.412915 2.781867 2.391662 8 C 3.647143 2.341983 1.397725 2.410676 2.766318 9 H 3.944638 2.527582 2.139069 3.383930 3.849187 10 H 5.751913 4.480489 3.392405 3.864198 3.372995 11 C 6.541358 5.682563 4.320293 3.815378 2.522728 12 C 7.207627 6.371316 5.057989 4.562852 3.349235 13 C 8.693519 7.875441 6.548669 5.989624 4.696885 14 C 9.547295 8.799319 7.530999 6.944138 5.734245 15 H 10.587156 9.813892 8.526906 7.944170 6.690692 16 H 9.435207 8.635356 7.437767 6.999966 5.916852 17 H 9.411986 8.812854 7.569293 6.824577 5.643683 18 O 9.316489 8.466377 7.111883 6.556338 5.206082 19 H 7.204250 6.234691 4.999037 4.787901 3.774874 20 H 6.853780 6.184520 4.924466 4.255934 3.124561 21 O 7.316282 6.293300 4.987609 4.772767 3.628321 22 H 8.220038 7.231464 5.909546 5.598057 4.362579 23 H 6.822712 6.141399 4.787265 4.009499 2.629285 24 H 4.871038 4.574049 3.383787 2.138719 1.085456 25 H 2.546957 2.736922 2.161138 1.080914 2.142759 26 H 1.087985 2.011231 3.263552 3.895890 5.282511 27 H 1.094444 2.084577 2.718084 2.825194 4.157161 28 H 1.094548 2.084892 2.718483 2.822407 4.157746 6 7 8 9 10 6 C 0.000000 7 C 1.398404 0.000000 8 C 2.421103 1.384022 0.000000 9 H 3.407555 2.153210 1.083025 0.000000 10 H 2.146240 1.082515 2.139233 2.481181 0.000000 11 C 1.512056 2.534597 3.809689 4.686269 2.730914 12 C 2.517592 3.341749 4.546587 5.355617 3.417623 13 C 3.892171 4.720066 5.997316 6.765349 4.611979 14 C 5.085573 5.874651 7.052692 7.793910 5.790205 15 H 5.984367 6.753132 7.988121 8.700911 6.568720 16 H 5.216122 5.803406 6.896008 7.542335 5.665670 17 H 5.254681 6.202432 7.289053 8.114633 6.299157 18 O 4.325419 5.142006 6.493300 7.239968 4.923673 19 H 2.767968 3.129796 4.283661 4.927841 2.995896 20 H 2.732170 3.694677 4.685058 5.569373 4.026118 21 O 2.391294 2.804515 4.161150 4.817986 2.495280 22 H 3.215430 3.742752 5.111958 5.763141 3.381712 23 H 2.130134 3.377551 4.526552 5.481224 3.710971 24 H 2.145398 3.380342 3.851599 4.934343 4.276072 25 H 3.399480 3.862517 3.400033 4.287397 4.944767 26 H 6.030131 5.620400 4.352440 4.410583 6.491361 27 H 5.114588 5.034287 4.015470 4.436896 6.019020 28 H 5.115288 5.038820 4.021216 4.449073 6.031745 11 12 13 14 15 11 C 0.000000 12 C 1.539160 0.000000 13 C 2.568552 1.518325 0.000000 14 C 3.936589 2.581013 1.511026 0.000000 15 H 4.711282 3.495196 2.145021 1.088372 0.000000 16 H 4.272185 2.772461 2.156967 1.092899 1.789830 17 H 4.223124 2.917164 2.139144 1.094555 1.780030 18 O 2.833484 2.395200 1.216017 2.380360 2.523068 19 H 2.165476 1.097221 2.124757 2.906368 3.797113 20 H 2.179681 1.095053 2.141024 2.713306 3.757015 21 O 1.422359 2.436309 2.997499 4.470350 5.026768 22 H 1.928457 2.551320 2.572860 4.047356 4.427785 23 H 1.098212 2.148174 2.790224 4.126693 4.825090 24 H 2.724098 3.439127 4.578767 5.539596 6.460855 25 H 4.664991 5.350408 6.719350 7.585451 8.594131 26 H 7.531077 8.180594 9.681455 10.518732 11.563489 27 H 6.546219 7.378599 8.811979 9.752833 10.763690 28 H 6.533696 7.006677 8.475319 9.186078 10.250835 16 17 18 19 20 16 H 0.000000 17 H 1.757397 0.000000 18 O 3.156740 3.023412 0.000000 19 H 2.694049 3.438098 3.006649 0.000000 20 H 2.847577 2.648348 3.170937 1.748655 0.000000 21 O 4.788578 5.023866 2.810799 2.690462 3.380251 22 H 4.502070 4.679080 2.055746 2.920674 3.563081 23 H 4.689255 4.221885 2.853611 3.056823 2.514021 24 H 5.876304 5.283195 5.053884 4.121003 3.049495 25 H 7.681035 7.328321 7.304445 5.668478 4.890397 26 H 10.349207 10.407073 10.313406 8.097991 7.845859 27 H 9.760987 9.583854 9.332780 7.517046 7.048691 28 H 9.046922 8.954051 9.202234 7.030012 6.501330 21 22 23 24 25 21 O 0.000000 22 H 0.968775 0.000000 23 H 2.067959 2.285165 0.000000 24 H 3.973906 4.530652 2.412334 0.000000 25 H 5.710361 6.485563 4.678118 2.444809 0.000000 26 H 8.232539 9.157638 7.861864 5.956306 3.627718 27 H 7.310391 8.192874 6.672818 4.666726 2.344220 28 H 7.475414 8.330227 6.783921 4.672423 2.344666 26 27 28 26 H 0.000000 27 H 1.780118 0.000000 28 H 1.780217 1.786499 0.000000 Stoichiometry C11H14O3 Framework group C1[X(C11H14O3)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.019780 -0.918245 0.096508 2 8 0 4.192902 0.038453 -0.547769 3 6 0 2.869379 0.080251 -0.214367 4 6 0 2.260373 -0.757778 0.717539 5 6 0 0.897720 -0.616735 0.978628 6 6 0 0.124597 0.334514 0.324730 7 6 0 0.752586 1.171170 -0.603263 8 6 0 2.105029 1.049095 -0.870679 9 1 0 2.595468 1.701747 -1.582336 10 1 0 0.172825 1.937749 -1.101333 11 6 0 -1.361675 0.433922 0.584402 12 6 0 -2.156967 -0.458065 -0.385589 13 6 0 -3.657506 -0.450029 -0.154007 14 6 0 -4.461249 -1.524614 -0.848603 15 1 0 -5.525198 -1.312630 -0.761262 16 1 0 -4.176067 -1.604584 -1.900604 17 1 0 -4.246936 -2.493225 -0.386095 18 8 0 -4.194481 0.379688 0.554458 19 1 0 -1.979054 -0.122918 -1.415113 20 1 0 -1.795972 -1.490961 -0.341459 21 8 0 -1.766074 1.792131 0.462601 22 1 0 -2.716198 1.804955 0.651348 23 1 0 -1.558394 0.081403 1.605726 24 1 0 0.440189 -1.264726 1.719564 25 1 0 2.827580 -1.506918 1.251806 26 1 0 6.017152 -0.775524 -0.314090 27 1 0 5.047666 -0.757749 1.178760 28 1 0 4.685757 -1.939710 -0.111033 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9970170 0.2680290 0.2554600 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 490 symmetry adapted cartesian basis functions of A symmetry. There are 462 symmetry adapted basis functions of A symmetry. 462 basis functions, 700 primitive gaussians, 490 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 857.6277287738 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 462 RedAO= T EigKep= 1.85D-06 NBF= 462 NBsUse= 461 1.00D-06 EigRej= 8.76D-07 NBFU= 461 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385083/Gau-70316.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000605 0.000038 0.000052 Ang= -0.07 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -653.465724896 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007119 0.000018616 -0.000029528 2 8 0.000020045 0.000033936 -0.000023057 3 6 -0.000093712 -0.000148122 0.000167307 4 6 0.000023796 0.000061332 -0.000069993 5 6 0.000048279 -0.000025136 0.000074470 6 6 -0.000102167 0.000191688 0.000018208 7 6 -0.000064293 0.000034750 -0.000063583 8 6 0.000076560 0.000037336 -0.000067291 9 1 -0.000013985 -0.000003731 -0.000000170 10 1 0.000004142 -0.000030151 -0.000015026 11 6 0.000069353 -0.000194547 0.000037897 12 6 0.000022466 -0.000086675 -0.000095981 13 6 0.000035929 -0.000042269 0.000033657 14 6 0.000047743 0.000008931 0.000008065 15 1 -0.000002252 -0.000016044 0.000001198 16 1 -0.000036804 -0.000011613 0.000010600 17 1 0.000000351 0.000039015 -0.000001834 18 8 0.000024889 0.000017890 0.000018339 19 1 0.000019915 0.000055586 0.000051994 20 1 -0.000035368 0.000016718 0.000014840 21 8 -0.000097512 0.000070761 -0.000051557 22 1 0.000054834 -0.000027390 0.000036965 23 1 -0.000007413 0.000031148 -0.000031897 24 1 -0.000002459 -0.000021589 -0.000018919 25 1 0.000003061 -0.000000025 -0.000011195 26 1 -0.000000000 -0.000003381 -0.000005185 27 1 -0.000004081 -0.000007149 0.000001928 28 1 0.000001563 0.000000114 0.000009748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194547 RMS 0.000055197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000231562 RMS 0.000038220 Search for a local minimum. Step number 26 out of a maximum of 144 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 20 21 23 24 25 26 DE= -2.25D-06 DEPred=-2.12D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.24D-02 DXNew= 8.9948D-01 6.7104D-02 Trust test= 1.06D+00 RLast= 2.24D-02 DXMaxT set to 5.35D-01 ITU= 1 1 1 1 -1 0 -1 -1 1 1 1 -1 0 1 1 1 1 1 1 -1 ITU= 1 -1 1 0 1 0 Eigenvalues --- 0.00084 0.00120 0.00223 0.00378 0.00448 Eigenvalues --- 0.01262 0.01306 0.01483 0.01746 0.01764 Eigenvalues --- 0.01767 0.01781 0.01805 0.01884 0.02068 Eigenvalues --- 0.02644 0.03031 0.04181 0.05218 0.05312 Eigenvalues --- 0.06002 0.06096 0.07102 0.07945 0.09417 Eigenvalues --- 0.09734 0.10270 0.12910 0.15452 0.15845 Eigenvalues --- 0.15893 0.15994 0.16016 0.16044 0.16076 Eigenvalues --- 0.16191 0.16214 0.16537 0.16708 0.18416 Eigenvalues --- 0.21711 0.21941 0.23022 0.23389 0.24131 Eigenvalues --- 0.24916 0.25481 0.26215 0.27344 0.28576 Eigenvalues --- 0.29085 0.29870 0.31323 0.32287 0.32798 Eigenvalues --- 0.33393 0.34648 0.34707 0.34762 0.34802 Eigenvalues --- 0.34810 0.34812 0.34831 0.34838 0.34861 Eigenvalues --- 0.34875 0.35051 0.35130 0.35916 0.38393 Eigenvalues --- 0.40285 0.41063 0.41719 0.42151 0.45054 Eigenvalues --- 0.45929 0.52230 0.74735 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 RFO step: Lambda=-1.82105380D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13168 0.04644 -0.12070 -0.05711 -0.02767 RFO-DIIS coefs: 0.02737 Iteration 1 RMS(Cart)= 0.00481435 RMS(Int)= 0.00000540 Iteration 2 RMS(Cart)= 0.00000897 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68187 0.00001 0.00021 -0.00023 -0.00002 2.68185 R2 2.05599 0.00000 -0.00000 -0.00001 -0.00001 2.05598 R3 2.06820 -0.00001 0.00002 -0.00005 -0.00004 2.06816 R4 2.06840 0.00000 -0.00004 0.00006 0.00001 2.06841 R5 2.58044 -0.00000 0.00022 -0.00033 -0.00011 2.58033 R6 2.63319 -0.00001 0.00001 -0.00004 -0.00003 2.63316 R7 2.64132 -0.00002 0.00024 -0.00030 -0.00006 2.64126 R8 2.63540 0.00000 0.00002 -0.00004 -0.00002 2.63538 R9 2.04263 0.00001 -0.00004 0.00004 0.00001 2.04264 R10 2.62541 0.00000 -0.00029 0.00027 -0.00002 2.62539 R11 2.05121 0.00001 0.00019 -0.00012 0.00007 2.05128 R12 2.64260 0.00002 0.00024 -0.00028 -0.00004 2.64256 R13 2.85737 0.00009 -0.00053 0.00070 0.00017 2.85754 R14 2.61542 -0.00000 0.00002 -0.00007 -0.00005 2.61537 R15 2.04566 -0.00003 0.00006 -0.00013 -0.00006 2.04559 R16 2.04662 0.00001 -0.00003 0.00004 0.00001 2.04663 R17 2.90859 0.00004 -0.00084 0.00069 -0.00015 2.90844 R18 2.68787 0.00003 0.00048 -0.00021 0.00028 2.68815 R19 2.07532 0.00000 -0.00019 0.00024 0.00005 2.07537 R20 2.86922 0.00010 -0.00006 0.00039 0.00032 2.86954 R21 2.07345 0.00003 -0.00022 0.00033 0.00011 2.07356 R22 2.06935 -0.00002 0.00023 -0.00030 -0.00007 2.06928 R23 2.85543 -0.00000 0.00010 -0.00010 -0.00001 2.85542 R24 2.29794 0.00003 -0.00009 0.00007 -0.00002 2.29791 R25 2.05672 -0.00000 -0.00000 -0.00003 -0.00003 2.05669 R26 2.06528 0.00004 -0.00012 0.00032 0.00020 2.06548 R27 2.06841 -0.00003 0.00009 -0.00026 -0.00016 2.06825 R28 1.83072 0.00006 -0.00015 0.00025 0.00009 1.83081 A1 1.84872 0.00001 -0.00001 0.00005 0.00004 1.84876 A2 1.94433 0.00001 -0.00014 0.00017 0.00003 1.94436 A3 1.94467 -0.00002 -0.00002 -0.00004 -0.00007 1.94460 A4 1.90773 -0.00000 0.00011 -0.00011 0.00001 1.90774 A5 1.90775 0.00000 0.00000 -0.00003 -0.00003 1.90773 A6 1.90936 -0.00000 0.00006 -0.00004 0.00001 1.90937 A7 2.06521 -0.00002 0.00000 -0.00006 -0.00006 2.06515 A8 2.17548 -0.00002 -0.00011 0.00005 -0.00006 2.17542 A9 2.02262 0.00003 -0.00003 0.00011 0.00008 2.02270 A10 2.08507 -0.00000 0.00014 -0.00017 -0.00003 2.08504 A11 2.08453 -0.00000 -0.00005 0.00002 -0.00003 2.08450 A12 2.11535 0.00000 0.00005 -0.00001 0.00004 2.11539 A13 2.08322 0.00000 -0.00000 -0.00000 -0.00001 2.08321 A14 2.12336 0.00002 0.00005 -0.00002 0.00003 2.12338 A15 2.07062 -0.00003 -0.00013 -0.00008 -0.00021 2.07042 A16 2.08916 0.00002 0.00009 0.00009 0.00018 2.08934 A17 2.06245 -0.00002 0.00004 -0.00003 0.00001 2.06246 A18 2.10735 -0.00021 0.00079 -0.00124 -0.00045 2.10690 A19 2.11303 0.00023 -0.00084 0.00128 0.00044 2.11347 A20 2.11096 -0.00001 0.00007 -0.00014 -0.00007 2.11089 A21 2.08116 -0.00000 -0.00009 -0.00010 -0.00019 2.08098 A22 2.09083 0.00001 0.00004 0.00022 0.00026 2.09109 A23 2.09993 0.00002 -0.00024 0.00033 0.00009 2.10002 A24 2.06988 -0.00002 0.00001 -0.00012 -0.00011 2.06977 A25 2.11334 -0.00000 0.00024 -0.00021 0.00003 2.11337 A26 1.94074 0.00013 -0.00002 0.00030 0.00028 1.94102 A27 1.90449 -0.00005 -0.00032 0.00034 0.00002 1.90452 A28 1.89092 -0.00006 0.00051 -0.00051 0.00000 1.89092 A29 1.93106 -0.00002 -0.00004 -0.00007 -0.00011 1.93095 A30 1.88337 -0.00001 0.00005 0.00021 0.00026 1.88363 A31 1.91264 0.00002 -0.00017 -0.00029 -0.00047 1.91217 A32 1.99486 0.00004 -0.00030 0.00019 -0.00011 1.99474 A33 1.90766 -0.00001 0.00042 -0.00032 0.00010 1.90776 A34 1.92933 -0.00001 -0.00055 0.00054 -0.00000 1.92933 A35 1.87732 -0.00004 -0.00014 0.00005 -0.00009 1.87723 A36 1.90143 -0.00000 0.00062 -0.00057 0.00005 1.90148 A37 1.84676 0.00001 -0.00003 0.00009 0.00006 1.84682 A38 2.03959 -0.00000 -0.00013 0.00014 0.00001 2.03960 A39 2.12808 0.00002 -0.00000 -0.00016 -0.00016 2.12792 A40 2.11551 -0.00002 0.00013 0.00002 0.00015 2.11566 A41 1.92259 0.00003 -0.00017 0.00032 0.00015 1.92274 A42 1.93448 0.00000 -0.00006 -0.00038 -0.00044 1.93405 A43 1.90810 -0.00004 0.00013 0.00012 0.00025 1.90835 A44 1.92472 -0.00000 -0.00007 0.00001 -0.00006 1.92466 A45 1.90695 -0.00000 0.00031 -0.00000 0.00031 1.90725 A46 1.86596 0.00001 -0.00013 -0.00008 -0.00021 1.86575 A47 1.84918 -0.00005 -0.00033 0.00027 -0.00006 1.84912 D1 -3.14141 -0.00000 0.00078 0.00006 0.00084 -3.14058 D2 -1.06874 0.00001 0.00083 0.00005 0.00089 -1.06786 D3 1.06889 -0.00000 0.00079 0.00009 0.00088 1.06977 D4 -0.00435 0.00002 -0.00081 0.00094 0.00012 -0.00422 D5 3.13203 -0.00005 -0.00056 -0.00136 -0.00193 3.13010 D6 3.13751 -0.00003 -0.00025 -0.00077 -0.00103 3.13649 D7 0.01028 -0.00004 -0.00054 -0.00088 -0.00142 0.00885 D8 0.00131 0.00004 -0.00051 0.00160 0.00109 0.00240 D9 -3.12593 0.00003 -0.00080 0.00149 0.00069 -3.12523 D10 3.14040 0.00003 0.00046 0.00073 0.00119 3.14159 D11 -0.00937 0.00004 0.00071 0.00070 0.00141 -0.00796 D12 -0.00612 -0.00003 0.00069 -0.00144 -0.00075 -0.00687 D13 3.12729 -0.00002 0.00094 -0.00147 -0.00053 3.12676 D14 0.00847 -0.00003 -0.00048 -0.00026 -0.00074 0.00773 D15 -3.12318 -0.00001 -0.00085 0.00043 -0.00042 -3.12361 D16 3.13598 -0.00002 -0.00020 -0.00015 -0.00035 3.13562 D17 0.00432 -0.00001 -0.00057 0.00054 -0.00004 0.00428 D18 -0.01307 0.00000 0.00126 -0.00124 0.00003 -0.01304 D19 3.09992 0.00001 0.00095 -0.00074 0.00021 3.10013 D20 3.11849 -0.00001 0.00164 -0.00193 -0.00029 3.11819 D21 -0.05171 -0.00000 0.00132 -0.00143 -0.00011 -0.05182 D22 0.00810 0.00001 -0.00108 0.00141 0.00033 0.00843 D23 -3.11039 -0.00000 -0.00208 0.00202 -0.00006 -3.11046 D24 -3.10479 0.00001 -0.00079 0.00095 0.00016 -3.10463 D25 0.05990 -0.00000 -0.00179 0.00156 -0.00023 0.05967 D26 -1.57395 0.00001 0.00581 -0.00005 0.00576 -1.56819 D27 2.57439 -0.00001 0.00609 -0.00039 0.00570 2.58009 D28 0.49298 0.00003 0.00618 0.00007 0.00625 0.49923 D29 1.53820 0.00001 0.00550 0.00044 0.00594 1.54414 D30 -0.59664 -0.00001 0.00578 0.00011 0.00588 -0.59076 D31 -2.67805 0.00003 0.00587 0.00056 0.00643 -2.67162 D32 0.00135 0.00001 0.00012 -0.00008 0.00003 0.00138 D33 -3.13186 -0.00000 -0.00014 -0.00005 -0.00019 -3.13205 D34 3.11972 0.00001 0.00113 -0.00071 0.00042 3.12014 D35 -0.01349 0.00001 0.00087 -0.00067 0.00020 -0.01330 D36 3.10521 -0.00000 -0.00114 -0.00110 -0.00224 3.10297 D37 -1.07328 -0.00003 -0.00121 -0.00114 -0.00236 -1.07564 D38 0.95259 -0.00002 -0.00131 -0.00092 -0.00222 0.95037 D39 -1.05858 -0.00000 -0.00158 -0.00052 -0.00210 -1.06068 D40 1.04611 -0.00003 -0.00165 -0.00056 -0.00221 1.04390 D41 3.07199 -0.00002 -0.00175 -0.00033 -0.00208 3.06990 D42 1.03374 0.00000 -0.00178 -0.00079 -0.00257 1.03117 D43 3.13842 -0.00003 -0.00185 -0.00083 -0.00268 3.13574 D44 -1.11889 -0.00002 -0.00195 -0.00060 -0.00255 -1.12144 D45 -3.12548 0.00006 0.00011 0.00036 0.00047 -3.12501 D46 1.01705 -0.00005 0.00038 -0.00020 0.00018 1.01723 D47 -1.05761 -0.00003 0.00044 -0.00023 0.00021 -1.05740 D48 -2.90675 -0.00001 0.00222 0.00019 0.00241 -2.90434 D49 0.23622 -0.00000 0.00201 0.00035 0.00236 0.23858 D50 1.25496 0.00001 0.00198 0.00044 0.00242 1.25738 D51 -1.88525 0.00001 0.00177 0.00059 0.00237 -1.88288 D52 -0.73916 0.00001 0.00177 0.00059 0.00237 -0.73679 D53 2.40382 0.00002 0.00156 0.00075 0.00231 2.40613 D54 -2.95991 -0.00000 0.00026 0.00027 0.00053 -2.95938 D55 -0.82492 0.00002 0.00002 0.00025 0.00027 -0.82465 D56 1.22762 0.00001 -0.00010 -0.00000 -0.00010 1.22752 D57 0.18031 -0.00001 0.00047 0.00011 0.00058 0.18089 D58 2.31531 0.00001 0.00023 0.00009 0.00032 2.31562 D59 -1.91534 0.00000 0.00011 -0.00016 -0.00005 -1.91539 Item Value Threshold Converged? Maximum Force 0.000232 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.014563 0.001800 NO RMS Displacement 0.004814 0.001200 NO Predicted change in Energy=-8.803834D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.156456 -0.646341 0.350106 2 8 0 0.235266 0.236009 1.458848 3 6 0 1.409727 0.301853 2.152221 4 6 0 2.548633 -0.443376 1.853705 5 6 0 3.694612 -0.285366 2.632564 6 6 0 3.729478 0.592363 3.708910 7 6 0 2.580116 1.337352 3.990737 8 6 0 1.435690 1.197202 3.225174 9 1 0 0.547112 1.779392 3.435962 10 1 0 2.597627 2.047669 4.807382 11 6 0 4.965953 0.707781 4.571694 12 6 0 4.920093 -0.285667 5.746312 13 6 0 6.155019 -0.265894 6.629714 14 6 0 6.320487 -1.414348 7.597633 15 1 0 7.128284 -1.203197 8.295770 16 1 0 5.390387 -1.602085 8.140152 17 1 0 6.553684 -2.327129 7.040577 18 8 0 6.975637 0.629319 6.567716 19 1 0 4.055071 -0.056819 6.381443 20 1 0 4.760584 -1.305540 5.380972 21 8 0 5.078310 2.043215 5.048679 22 1 0 5.888250 2.068947 5.579673 23 1 0 5.841396 0.462536 3.955592 24 1 0 4.579707 -0.859907 2.378009 25 1 0 2.564509 -1.132736 1.021291 26 1 0 -0.850743 -0.537889 -0.046739 27 1 0 0.881459 -0.379421 -0.425063 28 1 0 0.315557 -1.685666 0.654312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419176 0.000000 3 C 2.391104 1.365453 0.000000 4 C 2.832757 2.443183 1.393407 0.000000 5 C 4.225928 3.690057 2.407541 1.394582 0.000000 6 C 5.057908 4.171245 2.808722 2.430830 1.389296 7 C 4.802432 3.622394 2.412925 2.781885 2.391641 8 C 3.647068 2.341969 1.397695 2.410614 2.766210 9 H 3.944528 2.527501 2.138976 3.383832 3.849082 10 H 5.751896 4.480574 3.392471 3.864183 3.372871 11 C 6.541155 5.682586 4.320344 3.815241 2.522474 12 C 7.207035 6.371978 5.058195 4.560821 3.346226 13 C 8.692581 7.876118 6.548898 5.987302 4.693739 14 C 9.545247 8.799902 7.530830 6.939912 5.729024 15 H 10.585370 9.814710 8.527031 7.940450 6.686136 16 H 9.433572 8.636764 7.438141 6.995540 5.911254 17 H 9.408081 8.811799 7.567553 6.818549 5.636814 18 O 9.315965 8.466866 7.112185 6.555222 5.204535 19 H 7.205814 6.237676 5.001281 4.787400 3.773097 20 H 6.851434 6.183683 4.923087 4.251784 3.119423 21 O 7.316757 6.293485 4.988016 4.773914 3.629671 22 H 8.220379 7.231673 5.909925 5.598897 4.363518 23 H 6.822586 6.141151 4.787238 4.010099 2.630292 24 H 4.870642 4.573845 3.383701 2.138611 1.085490 25 H 2.546721 2.736840 2.161150 1.080918 2.142749 26 H 1.087979 2.011250 3.263483 3.895687 5.282300 27 H 1.094423 2.084571 2.717645 2.824241 4.155931 28 H 1.094555 2.084840 2.718671 2.822845 4.158406 6 7 8 9 10 6 C 0.000000 7 C 1.398381 0.000000 8 C 2.421011 1.383993 0.000000 9 H 3.407491 2.153202 1.083028 0.000000 10 H 2.146076 1.082482 2.139339 2.481406 0.000000 11 C 1.512147 2.534973 3.809909 4.686619 2.731267 12 C 2.517838 3.345404 4.549297 5.359585 3.423433 13 C 3.892422 4.723826 6.000300 6.769923 4.618279 14 C 5.085507 5.879789 7.056899 7.800726 5.799202 15 H 5.984581 6.758220 7.992402 8.707778 6.577525 16 H 5.216333 5.809953 6.901640 7.551232 5.676933 17 H 5.253531 6.206384 7.291918 8.120079 6.306854 18 O 4.325700 5.144195 6.495082 7.242685 4.927217 19 H 2.769456 3.136030 4.289028 4.934907 3.005109 20 H 2.731485 3.697577 4.686800 5.572541 4.031302 21 O 2.391505 2.803294 4.160479 4.816867 2.492395 22 H 3.215642 3.742152 5.111643 5.762560 3.380102 23 H 2.130235 3.376757 4.525868 5.480289 3.709478 24 H 2.145524 3.380414 3.851523 4.934267 4.276037 25 H 3.399473 3.862537 3.399992 4.287310 4.944751 26 H 6.029991 5.620368 4.352440 4.410556 6.491445 27 H 5.113248 5.033093 4.014616 4.436189 6.017846 28 H 5.116136 5.039701 4.021810 4.449474 6.032712 11 12 13 14 15 11 C 0.000000 12 C 1.539080 0.000000 13 C 2.568533 1.518496 0.000000 14 C 3.936305 2.581165 1.511024 0.000000 15 H 4.711290 3.495384 2.145117 1.088356 0.000000 16 H 4.271945 2.772112 2.156732 1.093004 1.789865 17 H 4.222198 2.917415 2.139260 1.094469 1.780140 18 O 2.833564 2.395238 1.216003 2.380446 2.523408 19 H 2.165528 1.097282 2.124884 2.907595 3.797825 20 H 2.179580 1.095015 2.141184 2.712696 3.756665 21 O 1.422505 2.436271 2.998492 4.471566 5.028438 22 H 1.928581 2.551334 2.573953 4.048744 4.429649 23 H 1.098238 2.148320 2.789246 4.125127 4.823680 24 H 2.723800 3.433814 4.572904 5.530116 6.452363 25 H 4.664740 5.347161 6.715473 7.578585 8.587844 26 H 7.530974 8.180807 9.681410 10.518133 11.563087 27 H 6.544668 7.375989 8.808700 9.747704 10.758920 28 H 6.534574 7.006441 8.474697 9.183817 10.248801 16 17 18 19 20 16 H 0.000000 17 H 1.757274 0.000000 18 O 3.156697 3.023612 0.000000 19 H 2.695176 3.439744 3.005859 0.000000 20 H 2.845639 2.648234 3.171514 1.748713 0.000000 21 O 4.789865 5.024370 2.811837 2.689502 3.380167 22 H 4.503376 4.680014 2.056980 2.919291 3.563465 23 H 4.687921 4.219801 2.852632 3.057031 2.515145 24 H 5.866031 5.271515 5.050932 4.116756 3.041232 25 H 7.673595 7.319283 7.302446 5.666623 4.884611 26 H 10.349367 10.404661 10.313370 8.100615 7.844509 27 H 9.756446 9.576194 9.330354 7.516941 7.043816 28 H 9.044262 8.950424 9.202400 7.031155 6.499544 21 22 23 24 25 21 O 0.000000 22 H 0.968824 0.000000 23 H 2.067772 2.284817 0.000000 24 H 3.976078 4.532232 2.414432 0.000000 25 H 5.711892 6.486670 4.678996 2.444615 0.000000 26 H 8.232803 9.157846 7.861567 5.955912 3.627462 27 H 7.310579 8.192638 6.670832 4.665310 2.343519 28 H 7.476551 8.331339 6.785876 4.672899 2.344822 26 27 28 26 H 0.000000 27 H 1.780103 0.000000 28 H 1.780202 1.786497 0.000000 Stoichiometry C11H14O3 Framework group C1[X(C11H14O3)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.018637 -0.921225 0.096420 2 8 0 4.193590 0.038964 -0.544980 3 6 0 2.869530 0.079997 -0.213856 4 6 0 2.258417 -0.761924 0.713124 5 6 0 0.895630 -0.620517 0.973264 6 6 0 0.124619 0.335479 0.323836 7 6 0 0.754873 1.176545 -0.598583 8 6 0 2.107382 1.053850 -0.865234 9 1 0 2.599637 1.709722 -1.572670 10 1 0 0.176602 1.946608 -1.092923 11 6 0 -1.361847 0.435063 0.582853 12 6 0 -2.157126 -0.456654 -0.387271 13 6 0 -3.657575 -0.450452 -0.153937 14 6 0 -4.460609 -1.527032 -0.846256 15 1 0 -5.524755 -1.316294 -0.758492 16 1 0 -4.176003 -1.607756 -1.898464 17 1 0 -4.244509 -2.494821 -0.383064 18 8 0 -4.194720 0.379430 0.554184 19 1 0 -1.980828 -0.120118 -1.416684 20 1 0 -1.794953 -1.489163 -0.344694 21 8 0 -1.766090 1.793462 0.460952 22 1 0 -2.716261 1.806384 0.649712 23 1 0 -1.559015 0.083025 1.604284 24 1 0 0.436512 -1.272018 1.710180 25 1 0 2.823983 -1.514656 1.244080 26 1 0 6.017062 -0.776701 -0.310960 27 1 0 5.043877 -0.766333 1.179533 28 1 0 4.684840 -1.941509 -0.117243 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9957974 0.2681354 0.2553723 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 490 symmetry adapted cartesian basis functions of A symmetry. There are 462 symmetry adapted basis functions of A symmetry. 462 basis functions, 700 primitive gaussians, 490 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 857.6143233210 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 462 RedAO= T EigKep= 1.84D-06 NBF= 462 NBsUse= 461 1.00D-06 EigRej= 8.79D-07 NBFU= 461 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385083/Gau-70316.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000752 0.000073 0.000063 Ang= -0.09 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) = -653.465726088 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011127 -0.000007625 -0.000009403 2 8 -0.000036977 -0.000000686 -0.000010925 3 6 -0.000002279 0.000019569 0.000047258 4 6 0.000029882 -0.000007524 -0.000014790 5 6 0.000042742 -0.000048522 0.000010584 6 6 -0.000054881 0.000174897 0.000039383 7 6 -0.000010843 -0.000005673 -0.000003306 8 6 0.000002410 -0.000004832 -0.000040954 9 1 -0.000006478 0.000008236 -0.000000174 10 1 -0.000007926 -0.000012211 -0.000015691 11 6 0.000072333 -0.000027385 0.000046708 12 6 0.000055788 -0.000131072 -0.000037878 13 6 0.000003716 -0.000037295 -0.000040465 14 6 -0.000083192 0.000061977 0.000075166 15 1 0.000014070 -0.000021229 -0.000006563 16 1 0.000018340 -0.000009709 0.000000736 17 1 0.000031846 0.000012358 -0.000036765 18 8 0.000018623 0.000024063 0.000026545 19 1 0.000038776 0.000059542 0.000013324 20 1 -0.000033838 -0.000000173 0.000014908 21 8 -0.000053322 0.000001739 -0.000027264 22 1 0.000008208 -0.000032327 0.000002227 23 1 -0.000032220 -0.000010810 -0.000016230 24 1 -0.000007745 -0.000004617 -0.000003095 25 1 0.000003063 0.000001771 -0.000005257 26 1 -0.000004769 -0.000001909 -0.000003012 27 1 0.000003000 0.000000363 -0.000004177 28 1 0.000002800 -0.000000916 -0.000000891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174897 RMS 0.000036995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000173289 RMS 0.000029549 Search for a local minimum. Step number 27 out of a maximum of 144 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 20 21 23 24 25 26 27 DE= -1.19D-06 DEPred=-8.80D-07 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.78D-02 DXNew= 8.9948D-01 5.3548D-02 Trust test= 1.35D+00 RLast= 1.78D-02 DXMaxT set to 5.35D-01 ITU= 1 1 1 1 1 -1 0 -1 -1 1 1 1 -1 0 1 1 1 1 1 1 ITU= -1 1 -1 1 0 1 0 Eigenvalues --- 0.00087 0.00108 0.00194 0.00380 0.00425 Eigenvalues --- 0.01282 0.01361 0.01472 0.01742 0.01765 Eigenvalues --- 0.01767 0.01781 0.01849 0.01877 0.02076 Eigenvalues --- 0.02892 0.03038 0.04328 0.05206 0.05331 Eigenvalues --- 0.05973 0.06552 0.07072 0.07840 0.09440 Eigenvalues --- 0.09736 0.10271 0.12938 0.15548 0.15817 Eigenvalues --- 0.15888 0.15984 0.16005 0.16046 0.16066 Eigenvalues --- 0.16208 0.16295 0.16515 0.16728 0.18369 Eigenvalues --- 0.21226 0.21955 0.22604 0.23023 0.24144 Eigenvalues --- 0.24730 0.25421 0.25537 0.26974 0.28589 Eigenvalues --- 0.28883 0.29949 0.30988 0.32236 0.32511 Eigenvalues --- 0.33797 0.34676 0.34710 0.34791 0.34802 Eigenvalues --- 0.34811 0.34820 0.34831 0.34841 0.34862 Eigenvalues --- 0.34967 0.35087 0.35184 0.35909 0.38472 Eigenvalues --- 0.39808 0.41140 0.41365 0.41906 0.45505 Eigenvalues --- 0.45734 0.52361 0.74696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 RFO step: Lambda=-9.74822138D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.55094 -0.33403 -0.23949 0.00229 0.00891 RFO-DIIS coefs: -0.00539 0.01677 Iteration 1 RMS(Cart)= 0.00407774 RMS(Int)= 0.00000432 Iteration 2 RMS(Cart)= 0.00000686 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68185 0.00002 0.00003 0.00000 0.00003 2.68188 R2 2.05598 0.00001 -0.00002 0.00003 0.00001 2.05599 R3 2.06816 0.00001 -0.00004 0.00003 -0.00001 2.06815 R4 2.06841 0.00000 0.00001 -0.00000 0.00001 2.06842 R5 2.58033 0.00005 -0.00000 0.00004 0.00004 2.58037 R6 2.63316 0.00003 -0.00005 0.00010 0.00004 2.63320 R7 2.64126 -0.00001 0.00003 -0.00004 -0.00002 2.64124 R8 2.63538 0.00000 0.00001 0.00001 0.00002 2.63540 R9 2.04264 0.00000 0.00000 0.00001 0.00001 2.04265 R10 2.62539 0.00003 -0.00011 0.00017 0.00006 2.62545 R11 2.05128 -0.00000 0.00008 -0.00006 0.00002 2.05130 R12 2.64256 0.00002 0.00007 -0.00007 -0.00000 2.64255 R13 2.85754 0.00005 0.00011 0.00005 0.00017 2.85771 R14 2.61537 0.00004 -0.00008 0.00013 0.00005 2.61542 R15 2.04559 -0.00002 -0.00005 -0.00001 -0.00006 2.04553 R16 2.04663 0.00001 -0.00000 0.00002 0.00002 2.04665 R17 2.90844 0.00003 -0.00024 0.00012 -0.00012 2.90832 R18 2.68815 -0.00004 0.00038 -0.00032 0.00006 2.68820 R19 2.07537 -0.00001 0.00003 -0.00003 -0.00000 2.07537 R20 2.86954 0.00001 0.00023 -0.00005 0.00018 2.86973 R21 2.07356 -0.00001 0.00010 -0.00004 0.00006 2.07362 R22 2.06928 0.00000 -0.00004 -0.00001 -0.00005 2.06923 R23 2.85542 -0.00001 0.00001 -0.00005 -0.00004 2.85538 R24 2.29791 0.00003 -0.00002 0.00002 0.00000 2.29791 R25 2.05669 0.00000 -0.00003 0.00001 -0.00001 2.05668 R26 2.06548 -0.00001 0.00014 -0.00007 0.00006 2.06554 R27 2.06825 0.00002 -0.00011 0.00007 -0.00004 2.06821 R28 1.83081 0.00001 0.00005 -0.00002 0.00003 1.83084 A1 1.84876 0.00001 -0.00000 0.00008 0.00008 1.84884 A2 1.94436 -0.00000 -0.00001 -0.00001 -0.00002 1.94434 A3 1.94460 0.00000 -0.00004 0.00002 -0.00002 1.94458 A4 1.90774 -0.00000 0.00002 -0.00001 0.00001 1.90775 A5 1.90773 -0.00000 0.00000 -0.00003 -0.00002 1.90770 A6 1.90937 -0.00000 0.00003 -0.00005 -0.00002 1.90936 A7 2.06515 0.00001 -0.00008 0.00008 0.00001 2.06516 A8 2.17542 -0.00000 -0.00008 0.00006 -0.00002 2.17540 A9 2.02270 0.00001 0.00007 0.00001 0.00007 2.02277 A10 2.08504 -0.00001 0.00001 -0.00006 -0.00005 2.08499 A11 2.08450 0.00000 -0.00002 0.00001 -0.00001 2.08449 A12 2.11539 0.00000 0.00004 -0.00001 0.00003 2.11543 A13 2.08321 -0.00000 -0.00003 0.00000 -0.00002 2.08319 A14 2.12338 0.00001 0.00000 0.00002 0.00003 2.12341 A15 2.07042 -0.00001 -0.00019 0.00002 -0.00017 2.07025 A16 2.08934 0.00000 0.00018 -0.00004 0.00014 2.08948 A17 2.06246 -0.00002 0.00003 -0.00003 0.00000 2.06246 A18 2.10690 -0.00016 -0.00011 -0.00047 -0.00059 2.10631 A19 2.11347 0.00017 0.00007 0.00049 0.00057 2.11404 A20 2.11089 -0.00000 -0.00004 -0.00002 -0.00007 2.11083 A21 2.08098 0.00001 -0.00020 0.00005 -0.00015 2.08083 A22 2.09109 -0.00001 0.00025 -0.00003 0.00021 2.09131 A23 2.10002 0.00001 0.00002 0.00008 0.00010 2.10012 A24 2.06977 -0.00001 -0.00010 0.00000 -0.00010 2.06967 A25 2.11337 -0.00001 0.00009 -0.00008 0.00000 2.11337 A26 1.94102 0.00011 0.00007 0.00030 0.00036 1.94138 A27 1.90452 -0.00004 0.00003 -0.00009 -0.00006 1.90446 A28 1.89092 -0.00005 0.00012 -0.00031 -0.00019 1.89073 A29 1.93095 -0.00003 -0.00005 -0.00013 -0.00018 1.93077 A30 1.88363 -0.00002 0.00017 0.00005 0.00023 1.88386 A31 1.91217 0.00003 -0.00035 0.00018 -0.00017 1.91200 A32 1.99474 -0.00001 -0.00010 -0.00008 -0.00018 1.99456 A33 1.90776 -0.00002 0.00008 -0.00048 -0.00039 1.90737 A34 1.92933 0.00002 -0.00010 0.00051 0.00042 1.92974 A35 1.87723 -0.00002 -0.00009 -0.00041 -0.00050 1.87673 A36 1.90148 0.00002 0.00016 0.00033 0.00049 1.90198 A37 1.84682 0.00001 0.00005 0.00011 0.00016 1.84698 A38 2.03960 0.00001 0.00002 0.00003 0.00005 2.03965 A39 2.12792 0.00002 -0.00014 0.00003 -0.00011 2.12781 A40 2.11566 -0.00002 0.00013 -0.00006 0.00006 2.11573 A41 1.92274 0.00002 0.00009 0.00008 0.00017 1.92291 A42 1.93405 0.00004 -0.00030 0.00036 0.00006 1.93411 A43 1.90835 -0.00007 0.00014 -0.00042 -0.00028 1.90807 A44 1.92466 -0.00001 -0.00002 0.00010 0.00008 1.92474 A45 1.90725 -0.00001 0.00024 -0.00031 -0.00006 1.90719 A46 1.86575 0.00002 -0.00015 0.00017 0.00002 1.86577 A47 1.84912 -0.00006 -0.00009 -0.00014 -0.00023 1.84889 D1 -3.14058 -0.00000 -0.00029 0.00010 -0.00018 -3.14076 D2 -1.06786 -0.00000 -0.00027 0.00013 -0.00014 -1.06799 D3 1.06977 -0.00001 -0.00026 0.00007 -0.00019 1.06958 D4 -0.00422 -0.00000 -0.00092 0.00067 -0.00025 -0.00447 D5 3.13010 -0.00001 -0.00088 0.00066 -0.00023 3.12988 D6 3.13649 0.00001 -0.00009 0.00035 0.00025 3.13674 D7 0.00885 0.00000 -0.00040 0.00040 -0.00000 0.00885 D8 0.00240 0.00001 -0.00013 0.00036 0.00023 0.00263 D9 -3.12523 0.00000 -0.00044 0.00041 -0.00003 -3.12526 D10 3.14159 -0.00001 0.00029 -0.00045 -0.00016 3.14142 D11 -0.00796 -0.00000 0.00025 -0.00019 0.00006 -0.00790 D12 -0.00687 -0.00001 0.00032 -0.00046 -0.00014 -0.00701 D13 3.12676 -0.00000 0.00029 -0.00020 0.00008 3.12685 D14 0.00773 -0.00001 -0.00018 -0.00018 -0.00035 0.00738 D15 -3.12361 -0.00000 -0.00014 -0.00007 -0.00021 -3.12382 D16 3.13562 -0.00000 0.00012 -0.00023 -0.00010 3.13552 D17 0.00428 0.00000 0.00017 -0.00012 0.00004 0.00433 D18 -0.01304 0.00000 0.00029 0.00009 0.00038 -0.01266 D19 3.10013 0.00001 0.00002 -0.00021 -0.00018 3.09995 D20 3.11819 0.00000 0.00024 -0.00002 0.00023 3.11842 D21 -0.05182 0.00000 -0.00002 -0.00031 -0.00033 -0.05215 D22 0.00843 -0.00000 -0.00009 -0.00019 -0.00028 0.00814 D23 -3.11046 -0.00000 -0.00028 -0.00013 -0.00041 -3.11087 D24 -3.10463 -0.00000 0.00017 0.00012 0.00030 -3.10433 D25 0.05967 0.00000 -0.00001 0.00018 0.00017 0.05984 D26 -1.56819 0.00000 0.00464 0.00010 0.00473 -1.56346 D27 2.58009 -0.00000 0.00463 0.00013 0.00476 2.58485 D28 0.49923 0.00001 0.00496 0.00015 0.00511 0.50434 D29 1.54414 0.00000 0.00436 -0.00021 0.00415 1.54829 D30 -0.59076 -0.00000 0.00436 -0.00019 0.00418 -0.58658 D31 -2.67162 0.00001 0.00469 -0.00017 0.00452 -2.66710 D32 0.00138 0.00001 -0.00021 0.00038 0.00017 0.00155 D33 -3.13205 0.00000 -0.00017 0.00012 -0.00006 -3.13211 D34 3.12014 0.00000 -0.00003 0.00033 0.00030 3.12043 D35 -0.01330 -0.00000 0.00001 0.00006 0.00007 -0.01323 D36 3.10297 0.00002 -0.00190 0.00047 -0.00143 3.10154 D37 -1.07564 -0.00003 -0.00202 -0.00046 -0.00248 -1.07812 D38 0.95037 -0.00002 -0.00197 -0.00031 -0.00228 0.94809 D39 -1.06068 0.00002 -0.00185 0.00047 -0.00138 -1.06206 D40 1.04390 -0.00003 -0.00197 -0.00046 -0.00243 1.04146 D41 3.06990 -0.00002 -0.00192 -0.00031 -0.00223 3.06767 D42 1.03117 0.00003 -0.00220 0.00064 -0.00156 1.02961 D43 3.13574 -0.00002 -0.00231 -0.00029 -0.00260 3.13314 D44 -1.12144 -0.00001 -0.00226 -0.00014 -0.00240 -1.12384 D45 -3.12501 0.00005 -0.00000 0.00003 0.00002 -3.12499 D46 1.01723 -0.00004 -0.00008 -0.00020 -0.00028 1.01695 D47 -1.05740 -0.00002 -0.00004 -0.00030 -0.00034 -1.05774 D48 -2.90434 -0.00003 0.00286 -0.00063 0.00223 -2.90211 D49 0.23858 -0.00002 0.00273 -0.00028 0.00244 0.24102 D50 1.25738 0.00002 0.00288 0.00033 0.00321 1.26059 D51 -1.88288 0.00003 0.00275 0.00067 0.00342 -1.87946 D52 -0.73679 0.00001 0.00279 0.00024 0.00303 -0.73375 D53 2.40613 0.00002 0.00266 0.00059 0.00324 2.40938 D54 -2.95938 -0.00002 0.00276 -0.00020 0.00256 -2.95682 D55 -0.82465 0.00002 0.00260 0.00022 0.00282 -0.82183 D56 1.22752 0.00003 0.00232 0.00039 0.00271 1.23024 D57 0.18089 -0.00003 0.00290 -0.00054 0.00235 0.18325 D58 2.31562 0.00001 0.00273 -0.00012 0.00261 2.31824 D59 -1.91539 0.00001 0.00245 0.00005 0.00250 -1.91288 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.014385 0.001800 NO RMS Displacement 0.004077 0.001200 NO Predicted change in Energy=-4.840729D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.157337 -0.648370 0.350545 2 8 0 0.236141 0.236741 1.457103 3 6 0 1.410006 0.302914 2.151496 4 6 0 2.548197 -0.444726 1.856196 5 6 0 3.693521 -0.286342 2.635962 6 6 0 3.728581 0.594429 3.709856 7 6 0 2.579971 1.341772 3.988494 8 6 0 1.436192 1.201165 3.222004 9 1 0 0.548147 1.785092 3.430288 10 1 0 2.597721 2.054054 4.803377 11 6 0 4.964634 0.709511 4.573443 12 6 0 4.919257 -0.285156 5.746964 13 6 0 6.154977 -0.266544 6.629446 14 6 0 6.322550 -1.417504 7.593983 15 1 0 7.128970 -1.206452 8.293731 16 1 0 5.392307 -1.609698 8.134760 17 1 0 6.558998 -2.327709 7.034130 18 8 0 6.974396 0.629898 6.569350 19 1 0 4.055224 -0.055714 6.383283 20 1 0 4.758325 -1.304598 5.381125 21 8 0 5.075913 2.044469 5.052096 22 1 0 5.885629 2.069857 5.583481 23 1 0 5.840431 0.465849 3.957217 24 1 0 4.577941 -0.863031 2.383877 25 1 0 2.563987 -1.136438 1.025724 26 1 0 -0.849378 -0.539881 -0.047530 27 1 0 0.883353 -0.384248 -0.424627 28 1 0 0.315031 -1.687084 0.657575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419191 0.000000 3 C 2.391139 1.365474 0.000000 4 C 2.832785 2.443210 1.393430 0.000000 5 C 4.225966 3.690094 2.407566 1.394592 0.000000 6 C 5.057994 4.171327 2.808782 2.430886 1.389329 7 C 4.802551 3.622509 2.413008 2.781956 2.391671 8 C 3.647125 2.342031 1.397686 2.410590 2.766163 9 H 3.944526 2.527488 2.138915 3.383793 3.849048 10 H 5.752068 4.480763 3.392584 3.864224 3.372821 11 C 6.541163 5.682757 4.320478 3.815083 2.522159 12 C 7.206188 6.372350 5.058464 4.559108 3.343765 13 C 8.691495 7.876487 6.549128 5.985359 4.691170 14 C 9.542998 8.800124 7.530842 6.936442 5.724796 15 H 10.583445 9.814956 8.527120 7.937604 6.682758 16 H 9.429902 8.636346 7.437489 6.990457 5.905415 17 H 9.405942 8.812386 7.567854 6.814921 5.632231 18 O 9.315568 8.467214 7.112439 6.554378 5.203382 19 H 7.206850 6.240045 5.003380 4.787168 3.771794 20 H 6.848830 6.182542 4.921975 4.248432 3.115538 21 O 7.317674 6.294064 4.988524 4.774853 3.630619 22 H 8.221052 7.232151 5.910313 5.599485 4.364044 23 H 6.822545 6.140938 4.787049 4.010267 2.630728 24 H 4.870551 4.573799 3.383673 2.138525 1.085503 25 H 2.546771 2.736891 2.161197 1.080925 2.142750 26 H 1.087984 2.011322 3.263562 3.895735 5.282362 27 H 1.094419 2.084567 2.717713 2.824449 4.156180 28 H 1.094560 2.084843 2.718614 2.822619 4.158159 6 7 8 9 10 6 C 0.000000 7 C 1.398380 0.000000 8 C 2.420987 1.384019 0.000000 9 H 3.407491 2.153238 1.083040 0.000000 10 H 2.145958 1.082448 2.139465 2.481626 0.000000 11 C 1.512234 2.535456 3.810252 4.687114 2.731839 12 C 2.518171 3.348338 4.551518 5.362790 3.428088 13 C 3.892644 4.726730 6.002647 6.773505 4.623178 14 C 5.085567 5.883880 7.060320 7.806196 5.806336 15 H 5.984791 6.761797 7.995420 8.712613 6.583743 16 H 5.215930 5.814802 6.905575 7.557945 5.686026 17 H 5.253660 6.210768 7.295779 8.126077 6.314097 18 O 4.325885 5.145731 6.496367 7.244643 4.929722 19 H 2.770666 3.140757 4.293339 4.940479 3.011900 20 H 2.731266 3.699719 4.687987 5.574724 4.035163 21 O 2.391553 2.802634 4.160285 4.816451 2.490660 22 H 3.215620 3.741853 5.111623 5.762468 3.379223 23 H 2.130171 3.376213 4.525323 5.479628 3.708577 24 H 2.145652 3.380509 3.851487 4.934245 4.276054 25 H 3.399521 3.862614 3.399993 4.287293 4.944799 26 H 6.030118 5.620547 4.352577 4.410646 6.491710 27 H 5.113421 5.033219 4.014608 4.436076 6.018006 28 H 5.116058 5.039737 4.021850 4.449527 6.032782 11 12 13 14 15 11 C 0.000000 12 C 1.539017 0.000000 13 C 2.568414 1.518594 0.000000 14 C 3.935961 2.581264 1.511000 0.000000 15 H 4.711242 3.495374 2.145211 1.088349 0.000000 16 H 4.271371 2.771237 2.156780 1.093037 1.789937 17 H 4.221573 2.918487 2.139019 1.094448 1.780078 18 O 2.833571 2.395254 1.216004 2.380468 2.523799 19 H 2.165206 1.097314 2.124619 2.908785 3.797620 20 H 2.179805 1.094987 2.141611 2.712247 3.756708 21 O 1.422534 2.436090 2.998865 4.472197 5.029087 22 H 1.928458 2.550821 2.573978 4.049038 4.430074 23 H 1.098237 2.148433 2.788575 4.123776 4.823098 24 H 2.723347 3.429401 4.568117 5.522346 6.446088 25 H 4.664434 5.344351 6.712200 7.572834 8.583000 26 H 7.531077 8.180354 9.680791 10.516629 11.561790 27 H 6.544758 7.374745 8.807032 9.744259 10.756091 28 H 6.534256 7.004725 8.472671 9.180235 10.245567 16 17 18 19 20 16 H 0.000000 17 H 1.757297 0.000000 18 O 3.157420 3.022583 0.000000 19 H 2.696354 3.443028 3.004371 0.000000 20 H 2.842098 2.649831 3.172557 1.748822 0.000000 21 O 4.791227 5.024334 2.811994 2.687868 3.380143 22 H 4.504610 4.679358 2.056899 2.916867 3.563524 23 H 4.686211 4.217547 2.852373 3.056924 2.516536 24 H 5.856053 5.262577 5.048764 4.113422 3.034966 25 H 7.665622 7.313015 7.300921 5.665262 4.879848 26 H 10.346642 10.403378 10.313241 8.102154 7.842285 27 H 9.751691 9.571992 9.329791 7.517734 7.040540 28 H 9.038418 8.947512 9.201339 7.030942 6.496236 21 22 23 24 25 21 O 0.000000 22 H 0.968841 0.000000 23 H 2.067677 2.284648 0.000000 24 H 3.977553 4.533138 2.415616 0.000000 25 H 5.713109 6.487432 4.679323 2.444452 0.000000 26 H 8.233719 9.158566 7.861491 5.955835 3.627509 27 H 7.312367 8.194068 6.670520 4.665502 2.343893 28 H 7.476784 8.331309 6.786222 4.672428 2.344472 26 27 28 26 H 0.000000 27 H 1.780108 0.000000 28 H 1.780196 1.786486 0.000000 Stoichiometry C11H14O3 Framework group C1[X(C11H14O3)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.017556 -0.924407 0.095617 2 8 0 4.194154 0.039182 -0.542823 3 6 0 2.869821 0.080431 -0.212733 4 6 0 2.256877 -0.764581 0.710253 5 6 0 0.893948 -0.622832 0.969519 6 6 0 0.124628 0.336812 0.323404 7 6 0 0.756666 1.180904 -0.595019 8 6 0 2.109340 1.057793 -0.860776 9 1 0 2.603037 1.715914 -1.565131 10 1 0 0.179547 1.953397 -1.086835 11 6 0 -1.362084 0.436022 0.581664 12 6 0 -2.157067 -0.455821 -0.388487 13 6 0 -3.657445 -0.451004 -0.154034 14 6 0 -4.459770 -1.529604 -0.843974 15 1 0 -5.524031 -1.318725 -0.758061 16 1 0 -4.173904 -1.613709 -1.895609 17 1 0 -4.244120 -2.495835 -0.377381 18 8 0 -4.194948 0.379577 0.552996 19 1 0 -1.982283 -0.117502 -1.417606 20 1 0 -1.793639 -1.487933 -0.347695 21 8 0 -1.766578 1.794340 0.459350 22 1 0 -2.716857 1.806854 0.647671 23 1 0 -1.559427 0.084370 1.603193 24 1 0 0.433511 -1.277023 1.703241 25 1 0 2.821056 -1.520163 1.238643 26 1 0 6.016504 -0.779620 -0.310399 27 1 0 5.042089 -0.773619 1.179321 28 1 0 4.682678 -1.943477 -0.122136 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9945651 0.2682272 0.2553027 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 490 symmetry adapted cartesian basis functions of A symmetry. There are 462 symmetry adapted basis functions of A symmetry. 462 basis functions, 700 primitive gaussians, 490 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 857.6034249802 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 462 RedAO= T EigKep= 1.84D-06 NBF= 462 NBsUse= 461 1.00D-06 EigRej= 8.81D-07 NBFU= 461 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385083/Gau-70316.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000466 0.000065 0.000042 Ang= -0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -653.465726788 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003131 -0.000013623 0.000003741 2 8 -0.000036032 0.000005432 -0.000012544 3 6 0.000015607 0.000022181 0.000040956 4 6 0.000037238 -0.000015495 0.000007928 5 6 0.000002319 -0.000027657 -0.000043737 6 6 -0.000043756 0.000064904 0.000063721 7 6 0.000050171 -0.000020812 -0.000009274 8 6 -0.000028236 -0.000009855 -0.000038929 9 1 0.000003507 0.000009672 0.000003940 10 1 -0.000020236 0.000004009 -0.000010149 11 6 0.000027846 0.000087365 0.000001703 12 6 0.000055268 -0.000119148 0.000019154 13 6 -0.000025924 -0.000027957 -0.000063710 14 6 -0.000128673 0.000069452 0.000087937 15 1 0.000022539 -0.000016195 -0.000010928 16 1 0.000042513 -0.000007932 -0.000008599 17 1 0.000037413 -0.000008701 -0.000042536 18 8 0.000019366 0.000018020 0.000024934 19 1 0.000027314 0.000037198 -0.000001643 20 1 -0.000012987 0.000001380 0.000012831 21 8 -0.000017216 -0.000032721 -0.000013240 22 1 0.000000750 -0.000007269 -0.000002687 23 1 -0.000025330 -0.000031750 -0.000006200 24 1 -0.000004419 0.000006046 0.000006763 25 1 0.000001053 0.000006101 -0.000002673 26 1 -0.000002224 0.000004948 0.000003765 27 1 0.000005458 0.000001326 -0.000007110 28 1 -0.000000197 0.000001085 -0.000003415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128673 RMS 0.000034314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081143 RMS 0.000019223 Search for a local minimum. Step number 28 out of a maximum of 144 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 20 21 23 24 25 26 27 28 DE= -7.00D-07 DEPred=-4.84D-07 R= 1.45D+00 Trust test= 1.45D+00 RLast= 1.63D-02 DXMaxT set to 5.35D-01 ITU= 0 1 1 1 1 1 -1 0 -1 -1 1 1 1 -1 0 1 1 1 1 1 ITU= 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00084 0.00106 0.00165 0.00380 0.00445 Eigenvalues --- 0.01278 0.01356 0.01507 0.01745 0.01765 Eigenvalues --- 0.01772 0.01784 0.01847 0.01884 0.02107 Eigenvalues --- 0.02938 0.03032 0.04219 0.05198 0.05322 Eigenvalues --- 0.05957 0.06597 0.07156 0.07780 0.09446 Eigenvalues --- 0.09738 0.10272 0.12941 0.15510 0.15839 Eigenvalues --- 0.15965 0.15983 0.16002 0.16044 0.16108 Eigenvalues --- 0.16230 0.16406 0.16547 0.16978 0.18141 Eigenvalues --- 0.20050 0.21986 0.22384 0.23038 0.24080 Eigenvalues --- 0.24477 0.25088 0.25512 0.26877 0.28567 Eigenvalues --- 0.28664 0.29864 0.30618 0.32294 0.32829 Eigenvalues --- 0.33764 0.34693 0.34762 0.34801 0.34808 Eigenvalues --- 0.34811 0.34816 0.34830 0.34861 0.34872 Eigenvalues --- 0.35033 0.35134 0.35222 0.36107 0.38301 Eigenvalues --- 0.39277 0.41153 0.41844 0.41938 0.45577 Eigenvalues --- 0.46367 0.52416 0.74597 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 RFO step: Lambda=-4.65579082D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18563 0.14665 -0.25804 -0.12593 0.03117 RFO-DIIS coefs: 0.00650 0.00093 0.01310 Iteration 1 RMS(Cart)= 0.00257077 RMS(Int)= 0.00000308 Iteration 2 RMS(Cart)= 0.00000374 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68188 0.00001 0.00002 -0.00002 0.00000 2.68188 R2 2.05599 0.00000 -0.00001 0.00001 0.00000 2.05599 R3 2.06815 0.00001 -0.00003 0.00004 0.00001 2.06816 R4 2.06842 -0.00000 0.00002 -0.00001 0.00001 2.06842 R5 2.58037 0.00004 0.00002 0.00001 0.00004 2.58041 R6 2.63320 0.00002 -0.00005 0.00006 0.00002 2.63322 R7 2.64124 -0.00002 0.00000 -0.00004 -0.00004 2.64120 R8 2.63540 -0.00002 0.00005 -0.00005 -0.00001 2.63539 R9 2.04265 -0.00000 0.00001 -0.00000 0.00000 2.04266 R10 2.62545 0.00003 -0.00004 0.00010 0.00006 2.62551 R11 2.05130 -0.00001 0.00002 -0.00003 -0.00001 2.05129 R12 2.64255 -0.00002 0.00004 -0.00008 -0.00004 2.64251 R13 2.85771 0.00001 0.00015 -0.00005 0.00010 2.85781 R14 2.61542 0.00003 -0.00006 0.00008 0.00002 2.61544 R15 2.04553 -0.00001 -0.00004 0.00001 -0.00003 2.04551 R16 2.04665 0.00000 0.00001 0.00000 0.00001 2.04666 R17 2.90832 0.00005 -0.00000 0.00009 0.00009 2.90841 R18 2.68820 -0.00004 0.00013 -0.00017 -0.00004 2.68816 R19 2.07537 -0.00001 0.00004 -0.00004 0.00000 2.07537 R20 2.86973 -0.00003 0.00019 -0.00016 0.00003 2.86975 R21 2.07362 -0.00001 0.00012 -0.00007 0.00005 2.07367 R22 2.06923 -0.00000 -0.00009 0.00002 -0.00007 2.06915 R23 2.85538 -0.00001 -0.00002 -0.00004 -0.00005 2.85532 R24 2.29791 0.00003 0.00002 0.00001 0.00003 2.29795 R25 2.05668 0.00001 -0.00001 0.00002 0.00001 2.05669 R26 2.06554 -0.00004 0.00010 -0.00014 -0.00005 2.06549 R27 2.06821 0.00004 -0.00008 0.00013 0.00005 2.06826 R28 1.83084 -0.00000 0.00008 -0.00004 0.00005 1.83089 A1 1.84884 -0.00001 0.00003 -0.00004 -0.00001 1.84882 A2 1.94434 0.00000 0.00001 -0.00000 0.00001 1.94435 A3 1.94458 0.00001 -0.00005 0.00006 0.00001 1.94459 A4 1.90775 0.00000 -0.00000 0.00000 0.00000 1.90775 A5 1.90770 0.00000 0.00001 -0.00001 0.00000 1.90771 A6 1.90936 -0.00000 0.00000 -0.00001 -0.00001 1.90935 A7 2.06516 0.00001 -0.00005 0.00002 -0.00002 2.06514 A8 2.17540 0.00001 -0.00004 0.00003 -0.00000 2.17539 A9 2.02277 -0.00000 0.00005 -0.00003 0.00002 2.02280 A10 2.08499 -0.00000 -0.00001 -0.00000 -0.00002 2.08497 A11 2.08449 -0.00000 0.00000 -0.00001 -0.00001 2.08448 A12 2.11543 -0.00000 0.00002 -0.00001 0.00001 2.11544 A13 2.08319 0.00000 -0.00002 0.00002 -0.00000 2.08318 A14 2.12341 0.00001 -0.00002 0.00003 0.00001 2.12342 A15 2.07025 0.00000 -0.00011 0.00006 -0.00006 2.07019 A16 2.08948 -0.00001 0.00013 -0.00008 0.00004 2.08953 A17 2.06246 -0.00001 0.00002 -0.00003 -0.00000 2.06246 A18 2.10631 -0.00007 -0.00019 -0.00015 -0.00033 2.10597 A19 2.11404 0.00008 0.00015 0.00019 0.00034 2.11438 A20 2.11083 0.00000 -0.00004 0.00002 -0.00003 2.11080 A21 2.08083 0.00002 -0.00013 0.00012 -0.00002 2.08082 A22 2.09131 -0.00003 0.00018 -0.00013 0.00004 2.09135 A23 2.10012 0.00000 0.00005 0.00000 0.00005 2.10017 A24 2.06967 0.00001 -0.00008 0.00006 -0.00002 2.06964 A25 2.11337 -0.00001 0.00003 -0.00006 -0.00003 2.11335 A26 1.94138 0.00006 0.00006 0.00012 0.00019 1.94157 A27 1.90446 -0.00002 0.00001 0.00002 0.00004 1.90450 A28 1.89073 -0.00003 0.00001 -0.00023 -0.00021 1.89052 A29 1.93077 -0.00001 -0.00007 -0.00000 -0.00007 1.93070 A30 1.88386 -0.00002 0.00015 -0.00014 0.00001 1.88387 A31 1.91200 0.00003 -0.00017 0.00022 0.00005 1.91205 A32 1.99456 -0.00001 -0.00001 -0.00004 -0.00005 1.99451 A33 1.90737 -0.00002 -0.00011 -0.00025 -0.00037 1.90700 A34 1.92974 0.00002 0.00007 0.00027 0.00034 1.93008 A35 1.87673 -0.00001 -0.00017 -0.00023 -0.00040 1.87633 A36 1.90198 0.00001 0.00014 0.00019 0.00033 1.90230 A37 1.84698 0.00001 0.00008 0.00007 0.00015 1.84713 A38 2.03965 0.00000 0.00006 -0.00002 0.00004 2.03969 A39 2.12781 0.00002 -0.00008 0.00009 0.00001 2.12782 A40 2.11573 -0.00002 0.00002 -0.00007 -0.00005 2.11568 A41 1.92291 0.00001 0.00010 -0.00002 0.00008 1.92299 A42 1.93411 0.00005 -0.00005 0.00043 0.00038 1.93449 A43 1.90807 -0.00006 -0.00010 -0.00040 -0.00050 1.90756 A44 1.92474 -0.00000 0.00005 0.00014 0.00019 1.92494 A45 1.90719 -0.00001 -0.00001 -0.00030 -0.00031 1.90688 A46 1.86577 0.00002 -0.00000 0.00014 0.00014 1.86591 A47 1.84889 -0.00001 -0.00013 0.00009 -0.00004 1.84885 D1 -3.14076 0.00000 -0.00042 0.00032 -0.00011 -3.14087 D2 -1.06799 -0.00000 -0.00040 0.00029 -0.00011 -1.06810 D3 1.06958 0.00000 -0.00042 0.00032 -0.00011 1.06947 D4 -0.00447 -0.00000 -0.00083 0.00062 -0.00021 -0.00468 D5 3.12988 -0.00000 -0.00105 0.00068 -0.00036 3.12951 D6 3.13674 -0.00000 -0.00010 0.00008 -0.00002 3.13672 D7 0.00885 0.00000 -0.00029 0.00035 0.00006 0.00891 D8 0.00263 0.00000 0.00013 0.00001 0.00014 0.00277 D9 -3.12526 0.00001 -0.00007 0.00028 0.00022 -3.12504 D10 3.14142 -0.00000 0.00018 -0.00016 0.00002 3.14145 D11 -0.00790 -0.00000 0.00021 -0.00021 -0.00000 -0.00791 D12 -0.00701 -0.00000 -0.00003 -0.00009 -0.00012 -0.00713 D13 3.12685 -0.00000 -0.00000 -0.00015 -0.00015 3.12670 D14 0.00738 0.00000 -0.00017 0.00014 -0.00003 0.00735 D15 -3.12382 0.00000 -0.00008 0.00014 0.00006 -3.12375 D16 3.13552 -0.00000 0.00002 -0.00012 -0.00010 3.13542 D17 0.00433 -0.00000 0.00011 -0.00012 -0.00001 0.00432 D18 -0.01266 -0.00000 0.00011 -0.00021 -0.00010 -0.01276 D19 3.09995 0.00001 -0.00023 0.00034 0.00011 3.10006 D20 3.11842 -0.00000 0.00002 -0.00021 -0.00019 3.11822 D21 -0.05215 0.00001 -0.00033 0.00034 0.00001 -0.05214 D22 0.00814 0.00000 -0.00001 0.00013 0.00012 0.00826 D23 -3.11087 0.00000 -0.00002 0.00016 0.00014 -3.11073 D24 -3.10433 -0.00001 0.00034 -0.00042 -0.00008 -3.10441 D25 0.05984 -0.00000 0.00033 -0.00039 -0.00006 0.05978 D26 -1.56346 0.00000 0.00230 -0.00024 0.00205 -1.56141 D27 2.58485 -0.00001 0.00234 -0.00034 0.00200 2.58685 D28 0.50434 -0.00001 0.00253 -0.00048 0.00204 0.50638 D29 1.54829 0.00001 0.00194 0.00032 0.00226 1.55055 D30 -0.58658 0.00000 0.00198 0.00023 0.00220 -0.58438 D31 -2.66710 0.00000 0.00217 0.00008 0.00225 -2.66485 D32 0.00155 0.00000 -0.00003 0.00002 -0.00001 0.00154 D33 -3.13211 0.00000 -0.00006 0.00008 0.00002 -3.13209 D34 3.12043 -0.00000 -0.00003 -0.00000 -0.00003 3.12040 D35 -0.01323 -0.00000 -0.00006 0.00005 -0.00000 -0.01323 D36 3.10154 0.00001 -0.00111 0.00045 -0.00066 3.10088 D37 -1.07812 -0.00002 -0.00142 -0.00006 -0.00148 -1.07960 D38 0.94809 -0.00001 -0.00134 0.00002 -0.00132 0.94677 D39 -1.06206 0.00002 -0.00110 0.00056 -0.00054 -1.06260 D40 1.04146 -0.00001 -0.00141 0.00005 -0.00136 1.04011 D41 3.06767 -0.00001 -0.00133 0.00014 -0.00120 3.06648 D42 1.02961 0.00002 -0.00125 0.00074 -0.00051 1.02910 D43 3.13314 -0.00001 -0.00156 0.00023 -0.00134 3.13180 D44 -1.12384 0.00000 -0.00149 0.00031 -0.00117 -1.12501 D45 -3.12499 0.00003 -0.00051 0.00006 -0.00045 -3.12544 D46 1.01695 -0.00002 -0.00055 -0.00011 -0.00066 1.01629 D47 -1.05774 -0.00000 -0.00059 -0.00007 -0.00066 -1.05840 D48 -2.90211 -0.00002 0.00208 0.00004 0.00213 -2.89998 D49 0.24102 -0.00001 0.00209 0.00011 0.00220 0.24323 D50 1.26059 0.00001 0.00236 0.00056 0.00292 1.26351 D51 -1.87946 0.00002 0.00237 0.00063 0.00300 -1.87647 D52 -0.73375 0.00001 0.00228 0.00051 0.00279 -0.73097 D53 2.40938 0.00001 0.00229 0.00058 0.00286 2.41224 D54 -2.95682 -0.00002 0.00311 -0.00038 0.00273 -2.95409 D55 -0.82183 0.00001 0.00321 0.00008 0.00329 -0.81854 D56 1.23024 0.00003 0.00311 0.00026 0.00338 1.23361 D57 0.18325 -0.00003 0.00310 -0.00044 0.00266 0.18590 D58 2.31824 0.00000 0.00320 0.00001 0.00322 2.32145 D59 -1.91288 0.00002 0.00310 0.00020 0.00330 -1.90958 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.011591 0.001800 NO RMS Displacement 0.002571 0.001200 NO Predicted change in Energy=-2.215822D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.157767 -0.649224 0.350612 2 8 0 0.236554 0.237272 1.456063 3 6 0 1.410051 0.303403 2.151122 4 6 0 2.547755 -0.445718 1.857653 5 6 0 3.692720 -0.287202 2.637911 6 6 0 3.727917 0.595186 3.710513 7 6 0 2.579882 1.344090 3.987205 8 6 0 1.436460 1.203330 3.220187 9 1 0 0.548855 1.788478 3.426952 10 1 0 2.597835 2.057673 4.800926 11 6 0 4.963852 0.710187 4.574373 12 6 0 4.918655 -0.284751 5.747733 13 6 0 6.154765 -0.266603 6.629705 14 6 0 6.323970 -1.419200 7.591956 15 1 0 7.128665 -1.207541 8.293512 16 1 0 5.393440 -1.615832 8.130588 17 1 0 6.564472 -2.327106 7.030049 18 8 0 6.973238 0.630818 6.571027 19 1 0 4.055291 -0.054377 6.384669 20 1 0 4.756653 -1.304072 5.382149 21 8 0 5.074963 2.045010 5.053379 22 1 0 5.884394 2.070173 5.585254 23 1 0 5.839645 0.466765 3.958043 24 1 0 4.576763 -0.865045 2.387175 25 1 0 2.563473 -1.138639 1.028184 26 1 0 -0.848642 -0.540532 -0.048181 27 1 0 0.884420 -0.386632 -0.424488 28 1 0 0.314546 -1.687654 0.659078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419192 0.000000 3 C 2.391140 1.365494 0.000000 4 C 2.832778 2.443235 1.393441 0.000000 5 C 4.225954 3.690111 2.407562 1.394588 0.000000 6 C 5.058010 4.171362 2.808797 2.430916 1.389360 7 C 4.802577 3.622555 2.413034 2.781984 2.391676 8 C 3.647119 2.342045 1.397665 2.410568 2.766124 9 H 3.944517 2.527483 2.138889 3.383775 3.849016 10 H 5.752088 4.480804 3.392603 3.864237 3.372809 11 C 6.541148 5.682855 4.320546 3.814998 2.521992 12 C 7.206095 6.372833 5.058837 4.558486 3.342741 13 C 8.691226 7.876908 6.549422 5.984571 4.690044 14 C 9.542117 8.800551 7.531044 6.934673 5.722539 15 H 10.582760 9.815263 8.527277 7.936334 6.681210 16 H 9.427335 8.635783 7.436724 6.986903 5.901458 17 H 9.406170 8.814073 7.569119 6.813759 5.630190 18 O 9.315725 8.467623 7.112792 6.554367 5.203265 19 H 7.207940 6.241712 5.004820 4.787452 3.771454 20 H 6.847988 6.182328 4.921713 4.247125 3.113972 21 O 7.318042 6.294346 4.988775 4.775267 3.631018 22 H 8.221366 7.232416 5.910540 5.599811 4.364342 23 H 6.822224 6.140619 4.786748 4.010088 2.630685 24 H 4.870492 4.573782 3.383645 2.138481 1.085497 25 H 2.546773 2.736926 2.161217 1.080928 2.142747 26 H 1.087984 2.011314 3.263565 3.895729 5.282352 27 H 1.094422 2.084577 2.717757 2.824596 4.156287 28 H 1.094563 2.084853 2.718573 2.822448 4.158017 6 7 8 9 10 6 C 0.000000 7 C 1.398356 0.000000 8 C 2.420957 1.384031 0.000000 9 H 3.407461 2.153238 1.083048 0.000000 10 H 2.145916 1.082435 2.139492 2.481651 0.000000 11 C 1.512288 2.535727 3.810447 4.687375 2.732230 12 C 2.518414 3.349991 4.552862 5.364649 3.430685 13 C 3.892808 4.728311 6.003992 6.775486 4.625845 14 C 5.085552 5.886272 7.062420 7.809508 5.810557 15 H 5.984881 6.763618 7.997007 8.715127 6.586973 16 H 5.215327 5.817634 6.907778 7.561979 5.691809 17 H 5.254060 6.213979 7.299009 8.130682 6.318978 18 O 4.326190 5.146501 6.497062 7.245556 4.930855 19 H 2.771321 3.143307 4.295818 4.943612 3.015489 20 H 2.731272 3.700941 4.688798 5.576041 4.037282 21 O 2.391613 2.802400 4.160255 4.816299 2.489992 22 H 3.215686 3.741759 5.111661 5.762430 3.378876 23 H 2.130061 3.375886 4.524931 5.479183 3.708204 24 H 2.145702 3.380518 3.851440 4.934203 4.276053 25 H 3.399553 3.862643 3.399979 4.287282 4.944812 26 H 6.030135 5.620580 4.352583 4.410650 6.491742 27 H 5.113480 5.033192 4.014522 4.435910 6.017921 28 H 5.116025 5.039806 4.021911 4.449666 6.032892 11 12 13 14 15 11 C 0.000000 12 C 1.539064 0.000000 13 C 2.568421 1.518609 0.000000 14 C 3.935736 2.581287 1.510972 0.000000 15 H 4.711273 3.495237 2.145250 1.088354 0.000000 16 H 4.271016 2.770415 2.157008 1.093012 1.790043 17 H 4.221075 2.919634 2.138646 1.094474 1.779909 18 O 2.833824 2.395285 1.216021 2.380424 2.524020 19 H 2.164998 1.097341 2.124352 2.909843 3.797249 20 H 2.180063 1.094949 2.141835 2.711639 3.756567 21 O 1.422514 2.436051 2.999055 4.472711 5.029438 22 H 1.928430 2.550435 2.573811 4.049173 4.430157 23 H 1.098240 2.148485 2.788352 4.122712 4.822983 24 H 2.723055 3.427387 4.565883 5.518113 6.443161 25 H 4.664272 5.343233 6.710802 7.569884 8.580834 26 H 7.531095 8.180450 9.680750 10.516184 11.561409 27 H 6.544722 7.374398 8.806395 9.742601 10.754907 28 H 6.534159 7.004311 8.472068 9.178782 10.244380 16 17 18 19 20 16 H 0.000000 17 H 1.757388 0.000000 18 O 3.158390 3.021110 0.000000 19 H 2.697595 3.446418 3.003104 0.000000 20 H 2.838417 2.651487 3.173402 1.748912 0.000000 21 O 4.792954 5.024068 2.811875 2.686911 3.380202 22 H 4.506262 4.678248 2.056471 2.915201 3.563507 23 H 4.684703 4.215247 2.853004 3.056799 2.517302 24 H 5.849568 5.257841 5.048299 4.112065 3.032322 25 H 7.660324 7.310460 7.300692 5.665075 4.877952 26 H 10.344667 10.404204 10.313476 8.103486 7.841608 27 H 9.748412 9.570714 9.329853 7.518607 7.039384 28 H 9.034589 8.947611 9.201339 7.031584 6.495141 21 22 23 24 25 21 O 0.000000 22 H 0.968867 0.000000 23 H 2.067694 2.284893 0.000000 24 H 3.978099 4.533555 2.415826 0.000000 25 H 5.713615 6.487825 4.679177 2.444390 0.000000 26 H 8.234078 9.158884 7.861150 5.955778 3.627510 27 H 7.313041 8.194671 6.670017 4.665590 2.344140 28 H 7.476914 8.331368 6.786120 4.672205 2.344212 26 27 28 26 H 0.000000 27 H 1.780112 0.000000 28 H 1.780200 1.786486 0.000000 Stoichiometry C11H14O3 Framework group C1[X(C11H14O3)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.017131 -0.925850 0.095287 2 8 0 4.194549 0.039435 -0.541652 3 6 0 2.870027 0.080596 -0.212225 4 6 0 2.256133 -0.766207 0.708500 5 6 0 0.893133 -0.624344 0.967310 6 6 0 0.124654 0.337201 0.322956 7 6 0 0.757662 1.183144 -0.593057 8 6 0 2.110432 1.059901 -0.858324 9 1 0 2.604893 1.719462 -1.560805 10 1 0 0.181239 1.957132 -1.083307 11 6 0 -1.362151 0.436285 0.581040 12 6 0 -2.157229 -0.455259 -0.389382 13 6 0 -3.657525 -0.451033 -0.154290 14 6 0 -4.459508 -1.531123 -0.842233 15 1 0 -5.523782 -1.319374 -0.758582 16 1 0 -4.172010 -1.619205 -1.893071 17 1 0 -4.245334 -2.495789 -0.371678 18 8 0 -4.195271 0.380322 0.551673 19 1 0 -1.983369 -0.115427 -1.418189 20 1 0 -1.793262 -1.487197 -0.350106 21 8 0 -1.766711 1.794599 0.459137 22 1 0 -2.717124 1.806886 0.646929 23 1 0 -1.559399 0.084287 1.602471 24 1 0 0.432009 -1.279946 1.699331 25 1 0 2.819635 -1.523235 1.235547 26 1 0 6.016356 -0.780754 -0.309937 27 1 0 5.041194 -0.777242 1.179305 28 1 0 4.681850 -1.944317 -0.124665 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9941681 0.2682632 0.2552509 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 490 symmetry adapted cartesian basis functions of A symmetry. There are 462 symmetry adapted basis functions of A symmetry. 462 basis functions, 700 primitive gaussians, 490 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 857.5925907635 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 462 RedAO= T EigKep= 1.84D-06 NBF= 462 NBsUse= 461 1.00D-06 EigRej= 8.82D-07 NBFU= 461 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385083/Gau-70316.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000256 0.000033 0.000027 Ang= -0.03 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) = -653.465727082 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005476 -0.000015431 0.000006040 2 8 -0.000022917 0.000002577 -0.000007204 3 6 0.000014672 0.000030394 0.000026174 4 6 0.000042652 -0.000015722 0.000011687 5 6 -0.000025832 -0.000018974 -0.000049982 6 6 -0.000011431 0.000027725 0.000051410 7 6 0.000066286 -0.000024261 0.000002628 8 6 -0.000043316 -0.000005209 -0.000032873 9 1 0.000007324 0.000007135 0.000004529 10 1 -0.000021731 0.000005338 -0.000003134 11 6 0.000007179 0.000097574 -0.000006011 12 6 0.000040521 -0.000067734 0.000041566 13 6 -0.000028613 -0.000000460 -0.000053754 14 6 -0.000102492 0.000047634 0.000067668 15 1 0.000016738 -0.000007116 -0.000009042 16 1 0.000039187 -0.000005204 -0.000011005 17 1 0.000024069 -0.000017985 -0.000031473 18 8 0.000008524 0.000006111 0.000013292 19 1 0.000020724 0.000015152 -0.000007778 20 1 -0.000005736 -0.000003282 0.000001257 21 8 0.000000723 -0.000044447 -0.000006933 22 1 -0.000010225 -0.000002597 -0.000011107 23 1 -0.000012492 -0.000028254 -0.000000082 24 1 0.000001075 0.000003196 0.000010303 25 1 -0.000000495 0.000005386 0.000000359 26 1 -0.000001976 0.000003848 0.000002640 27 1 0.000005709 0.000002002 -0.000004856 28 1 -0.000002650 0.000002605 -0.000004322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102492 RMS 0.000028397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049719 RMS 0.000013481 Search for a local minimum. Step number 29 out of a maximum of 144 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 20 21 23 24 25 26 27 28 29 DE= -2.94D-07 DEPred=-2.22D-07 R= 1.33D+00 Trust test= 1.33D+00 RLast= 1.19D-02 DXMaxT set to 5.35D-01 ITU= 0 0 1 1 1 1 1 -1 0 -1 -1 1 1 1 -1 0 1 1 1 1 ITU= 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00081 0.00114 0.00160 0.00380 0.00440 Eigenvalues --- 0.01282 0.01366 0.01541 0.01749 0.01765 Eigenvalues --- 0.01771 0.01792 0.01857 0.01871 0.02089 Eigenvalues --- 0.02960 0.03020 0.04004 0.05151 0.05274 Eigenvalues --- 0.05945 0.06015 0.07080 0.07789 0.09458 Eigenvalues --- 0.09739 0.10271 0.12925 0.15504 0.15823 Eigenvalues --- 0.15883 0.15975 0.16001 0.16036 0.16064 Eigenvalues --- 0.16238 0.16386 0.16462 0.16801 0.18112 Eigenvalues --- 0.19443 0.21951 0.22352 0.23087 0.23946 Eigenvalues --- 0.24289 0.25030 0.25548 0.26719 0.28312 Eigenvalues --- 0.28667 0.29872 0.30374 0.32287 0.32732 Eigenvalues --- 0.34000 0.34696 0.34739 0.34790 0.34807 Eigenvalues --- 0.34812 0.34814 0.34832 0.34847 0.34861 Eigenvalues --- 0.35055 0.35170 0.35236 0.35790 0.38035 Eigenvalues --- 0.39181 0.41153 0.41859 0.41988 0.45567 Eigenvalues --- 0.46497 0.52224 0.74555 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.80424390D-07. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 2.20853 -1.52324 -0.01510 0.29126 0.07901 RFO-DIIS coefs: -0.02408 -0.01638 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00101816 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68188 0.00001 0.00003 -0.00001 0.00002 2.68191 R2 2.05599 0.00000 0.00000 -0.00000 0.00000 2.05600 R3 2.06816 0.00001 0.00003 -0.00001 0.00002 2.06818 R4 2.06842 -0.00000 -0.00001 -0.00000 -0.00001 2.06841 R5 2.58041 0.00003 0.00009 -0.00003 0.00006 2.58047 R6 2.63322 0.00002 0.00003 0.00002 0.00006 2.63328 R7 2.64120 -0.00002 -0.00000 -0.00006 -0.00006 2.64115 R8 2.63539 -0.00003 -0.00002 -0.00006 -0.00008 2.63531 R9 2.04266 -0.00000 -0.00001 -0.00000 -0.00001 2.04265 R10 2.62551 0.00003 0.00004 0.00005 0.00009 2.62560 R11 2.05129 -0.00000 -0.00003 0.00001 -0.00002 2.05128 R12 2.64251 -0.00002 -0.00003 -0.00005 -0.00008 2.64243 R13 2.85781 -0.00001 -0.00007 0.00004 -0.00003 2.85778 R14 2.61544 0.00003 0.00005 0.00003 0.00008 2.61552 R15 2.04551 0.00000 0.00002 -0.00001 0.00001 2.04552 R16 2.04666 -0.00000 0.00000 -0.00001 -0.00001 2.04666 R17 2.90841 0.00003 0.00009 0.00011 0.00020 2.90861 R18 2.68816 -0.00005 -0.00013 -0.00008 -0.00021 2.68795 R19 2.07537 -0.00000 -0.00004 0.00005 0.00001 2.07538 R20 2.86975 -0.00005 -0.00015 -0.00004 -0.00019 2.86957 R21 2.07367 -0.00002 -0.00004 0.00003 -0.00002 2.07366 R22 2.06915 0.00000 -0.00001 -0.00002 -0.00003 2.06912 R23 2.85532 -0.00001 -0.00004 0.00002 -0.00002 2.85530 R24 2.29795 0.00001 0.00003 0.00000 0.00003 2.29798 R25 2.05669 0.00001 0.00003 -0.00000 0.00003 2.05672 R26 2.06549 -0.00004 -0.00017 0.00000 -0.00016 2.06533 R27 2.06826 0.00004 0.00015 0.00001 0.00016 2.06841 R28 1.83089 -0.00002 -0.00001 0.00001 -0.00000 1.83089 A1 1.84882 -0.00001 -0.00005 0.00001 -0.00004 1.84879 A2 1.94435 -0.00000 -0.00001 0.00000 -0.00000 1.94434 A3 1.94459 0.00001 0.00003 0.00001 0.00004 1.94463 A4 1.90775 0.00000 0.00001 -0.00002 -0.00001 1.90774 A5 1.90771 0.00000 0.00001 -0.00000 0.00001 1.90772 A6 1.90935 -0.00000 -0.00001 -0.00000 -0.00001 1.90934 A7 2.06514 0.00001 0.00001 0.00002 0.00002 2.06516 A8 2.17539 0.00001 0.00002 -0.00002 0.00000 2.17539 A9 2.02280 -0.00001 -0.00003 0.00002 -0.00001 2.02278 A10 2.08497 0.00000 0.00002 -0.00000 0.00001 2.08499 A11 2.08448 -0.00000 -0.00001 -0.00000 -0.00001 2.08447 A12 2.11544 -0.00000 -0.00000 -0.00001 -0.00002 2.11543 A13 2.08318 0.00000 0.00001 0.00002 0.00003 2.08321 A14 2.12342 0.00001 0.00001 0.00002 0.00003 2.12345 A15 2.07019 0.00001 0.00005 0.00002 0.00007 2.07027 A16 2.08953 -0.00001 -0.00007 -0.00004 -0.00011 2.08942 A17 2.06246 -0.00001 -0.00002 -0.00003 -0.00005 2.06242 A18 2.10597 -0.00002 -0.00000 -0.00008 -0.00008 2.10590 A19 2.11438 0.00003 0.00003 0.00010 0.00014 2.11452 A20 2.11080 0.00001 0.00003 0.00001 0.00004 2.11084 A21 2.08082 0.00002 0.00012 0.00007 0.00018 2.08100 A22 2.09135 -0.00003 -0.00014 -0.00008 -0.00022 2.09113 A23 2.10017 -0.00001 -0.00003 0.00000 -0.00003 2.10014 A24 2.06964 0.00001 0.00006 0.00004 0.00009 2.06974 A25 2.11335 -0.00001 -0.00002 -0.00004 -0.00007 2.11328 A26 1.94157 0.00003 0.00009 0.00004 0.00013 1.94170 A27 1.90450 -0.00001 -0.00002 -0.00000 -0.00002 1.90447 A28 1.89052 -0.00001 -0.00016 -0.00004 -0.00019 1.89033 A29 1.93070 -0.00000 -0.00000 0.00003 0.00002 1.93072 A30 1.88387 -0.00002 -0.00015 -0.00004 -0.00019 1.88368 A31 1.91205 0.00002 0.00024 0.00001 0.00025 1.91230 A32 1.99451 -0.00002 -0.00002 0.00000 -0.00002 1.99449 A33 1.90700 -0.00000 -0.00027 0.00003 -0.00024 1.90676 A34 1.93008 0.00001 0.00021 -0.00003 0.00019 1.93027 A35 1.87633 -0.00000 -0.00032 0.00001 -0.00031 1.87603 A36 1.90230 0.00001 0.00028 -0.00004 0.00025 1.90255 A37 1.84713 0.00000 0.00011 0.00002 0.00012 1.84725 A38 2.03969 -0.00000 0.00000 -0.00001 -0.00000 2.03969 A39 2.12782 0.00001 0.00011 -0.00001 0.00010 2.12792 A40 2.11568 -0.00001 -0.00011 0.00002 -0.00010 2.11558 A41 1.92299 -0.00000 -0.00003 0.00000 -0.00003 1.92296 A42 1.93449 0.00004 0.00057 -0.00002 0.00055 1.93504 A43 1.90756 -0.00003 -0.00056 0.00002 -0.00054 1.90702 A44 1.92494 -0.00000 0.00020 0.00003 0.00024 1.92517 A45 1.90688 -0.00000 -0.00040 0.00003 -0.00038 1.90651 A46 1.86591 0.00001 0.00020 -0.00006 0.00014 1.86605 A47 1.84885 -0.00000 0.00001 0.00003 0.00003 1.84888 D1 -3.14087 0.00000 0.00006 -0.00004 0.00003 -3.14084 D2 -1.06810 -0.00000 0.00004 -0.00005 -0.00000 -1.06811 D3 1.06947 0.00000 0.00005 -0.00004 0.00001 1.06948 D4 -0.00468 0.00000 -0.00003 0.00011 0.00008 -0.00461 D5 3.12951 0.00000 0.00012 0.00001 0.00014 3.12965 D6 3.13672 0.00000 0.00003 0.00004 0.00007 3.13679 D7 0.00891 0.00000 0.00030 -0.00012 0.00019 0.00910 D8 0.00277 -0.00000 -0.00013 0.00014 0.00001 0.00278 D9 -3.12504 0.00000 0.00014 -0.00002 0.00013 -3.12492 D10 3.14145 -0.00000 -0.00010 -0.00001 -0.00011 3.14134 D11 -0.00791 -0.00000 -0.00018 0.00004 -0.00014 -0.00805 D12 -0.00713 -0.00000 0.00004 -0.00010 -0.00006 -0.00719 D13 3.12670 -0.00000 -0.00004 -0.00005 -0.00009 3.12661 D14 0.00735 0.00000 0.00017 -0.00012 0.00005 0.00739 D15 -3.12375 0.00000 0.00009 -0.00004 0.00005 -3.12371 D16 3.13542 -0.00000 -0.00010 0.00003 -0.00007 3.13534 D17 0.00432 -0.00000 -0.00018 0.00011 -0.00007 0.00425 D18 -0.01276 -0.00000 -0.00012 0.00007 -0.00005 -0.01281 D19 3.10006 0.00001 0.00037 0.00004 0.00041 3.10047 D20 3.11822 -0.00000 -0.00004 -0.00001 -0.00005 3.11818 D21 -0.05214 0.00001 0.00045 -0.00004 0.00041 -0.05173 D22 0.00826 -0.00000 0.00003 -0.00003 -0.00000 0.00826 D23 -3.11073 0.00000 0.00002 0.00005 0.00007 -3.11066 D24 -3.10441 -0.00001 -0.00046 -0.00000 -0.00046 -3.10487 D25 0.05978 -0.00001 -0.00047 0.00008 -0.00039 0.05939 D26 -1.56141 0.00000 -0.00123 0.00001 -0.00122 -1.56262 D27 2.58685 -0.00000 -0.00127 -0.00005 -0.00132 2.58553 D28 0.50638 -0.00001 -0.00145 -0.00004 -0.00149 0.50489 D29 1.55055 0.00001 -0.00073 -0.00002 -0.00075 1.54980 D30 -0.58438 0.00000 -0.00077 -0.00008 -0.00085 -0.58523 D31 -2.66485 -0.00000 -0.00095 -0.00007 -0.00102 -2.66587 D32 0.00154 0.00000 0.00001 0.00005 0.00006 0.00160 D33 -3.13209 0.00000 0.00009 -0.00000 0.00008 -3.13201 D34 3.12040 -0.00000 0.00002 -0.00003 -0.00001 3.12039 D35 -0.01323 0.00000 0.00010 -0.00008 0.00002 -0.01322 D36 3.10088 0.00001 0.00030 -0.00010 0.00020 3.10108 D37 -1.07960 -0.00001 -0.00032 -0.00005 -0.00038 -1.07998 D38 0.94677 -0.00000 -0.00023 -0.00003 -0.00026 0.94651 D39 -1.06260 0.00001 0.00033 -0.00006 0.00028 -1.06232 D40 1.04011 -0.00001 -0.00029 -0.00001 -0.00030 1.03981 D41 3.06648 -0.00000 -0.00020 0.00001 -0.00019 3.06629 D42 1.02910 0.00002 0.00052 -0.00005 0.00047 1.02957 D43 3.13180 -0.00000 -0.00010 -0.00001 -0.00010 3.13170 D44 -1.12501 0.00000 -0.00000 0.00002 0.00001 -1.12500 D45 -3.12544 0.00001 -0.00046 0.00007 -0.00039 -3.12584 D46 1.01629 -0.00001 -0.00056 0.00000 -0.00056 1.01573 D47 -1.05840 0.00000 -0.00052 0.00003 -0.00050 -1.05890 D48 -2.89998 -0.00001 0.00099 0.00008 0.00107 -2.89891 D49 0.24323 -0.00001 0.00102 0.00002 0.00104 0.24427 D50 1.26351 0.00001 0.00157 0.00003 0.00161 1.26512 D51 -1.87647 0.00001 0.00161 -0.00003 0.00158 -1.87489 D52 -0.73097 0.00000 0.00147 0.00002 0.00150 -0.72947 D53 2.41224 0.00000 0.00151 -0.00004 0.00147 2.41371 D54 -2.95409 -0.00002 0.00150 -0.00002 0.00148 -2.95261 D55 -0.81854 0.00001 0.00212 0.00002 0.00214 -0.81640 D56 1.23361 0.00001 0.00237 -0.00006 0.00230 1.23592 D57 0.18590 -0.00002 0.00146 0.00004 0.00151 0.18741 D58 2.32145 0.00000 0.00209 0.00008 0.00216 2.32362 D59 -1.90958 0.00001 0.00233 -0.00000 0.00233 -1.90725 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.005562 0.001800 NO RMS Displacement 0.001018 0.001200 YES Predicted change in Energy=-7.539015D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.157620 -0.648759 0.350201 2 8 0 0.236467 0.237560 1.455805 3 6 0 1.409956 0.303459 2.150961 4 6 0 2.547649 -0.445696 1.857389 5 6 0 3.692510 -0.287481 2.637784 6 6 0 3.727691 0.594596 3.710704 7 6 0 2.579712 1.343487 3.987454 8 6 0 1.436325 1.203084 3.220242 9 1 0 0.548820 1.788345 3.427098 10 1 0 2.597443 2.056922 4.801317 11 6 0 4.963800 0.709538 4.574295 12 6 0 4.918462 -0.284622 5.748445 13 6 0 6.154603 -0.266165 6.630196 14 6 0 6.324350 -1.418842 7.592237 15 1 0 7.128084 -1.206334 8.294659 16 1 0 5.393698 -1.617724 8.129655 17 1 0 6.567415 -2.325836 7.029797 18 8 0 6.972834 0.631505 6.571614 19 1 0 4.055513 -0.052997 6.385476 20 1 0 4.755684 -1.304152 5.383833 21 8 0 5.075680 2.044550 5.052263 22 1 0 5.884998 2.069615 5.584314 23 1 0 5.839233 0.464980 3.957895 24 1 0 4.576582 -0.865253 2.387021 25 1 0 2.563406 -1.138304 1.027666 26 1 0 -0.848759 -0.539833 -0.048608 27 1 0 0.884347 -0.386125 -0.424835 28 1 0 0.314239 -1.687265 0.658471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419203 0.000000 3 C 2.391192 1.365526 0.000000 4 C 2.832858 2.443291 1.393472 0.000000 5 C 4.225991 3.690119 2.407542 1.394545 0.000000 6 C 5.058094 4.171414 2.808817 2.430943 1.389408 7 C 4.802622 3.622585 2.413026 2.781974 2.391649 8 C 3.647128 2.342037 1.397634 2.410577 2.766119 9 H 3.944592 2.527547 2.138917 3.383820 3.849007 10 H 5.752033 4.480708 3.392513 3.864232 3.372873 11 C 6.541201 5.682906 4.320562 3.814961 2.521964 12 C 7.206889 6.373422 5.059382 4.559278 3.343528 13 C 8.691865 7.877334 6.549785 5.985151 4.690598 14 C 9.542991 8.801238 7.531605 6.935342 5.723038 15 H 10.583604 9.815760 8.527689 7.937090 6.681893 16 H 9.427370 8.635936 7.436795 6.986771 5.901206 17 H 9.408244 8.815968 7.570707 6.815222 5.631141 18 O 9.316232 8.467900 7.113044 6.554887 5.203852 19 H 7.209233 6.242692 5.005712 4.788678 3.772526 20 H 6.849028 6.183010 4.922375 4.248314 3.115244 21 O 7.317828 6.294260 4.988635 4.774880 3.630597 22 H 8.221213 7.232352 5.910433 5.599523 4.364051 23 H 6.821774 6.140291 4.786397 4.009487 2.630078 24 H 4.870598 4.573834 3.383656 2.138482 1.085488 25 H 2.546845 2.736961 2.161232 1.080924 2.142722 26 H 1.087986 2.011296 3.263593 3.895802 5.282377 27 H 1.094435 2.084595 2.717815 2.824654 4.156338 28 H 1.094557 2.084884 2.718659 2.822591 4.158100 6 7 8 9 10 6 C 0.000000 7 C 1.398315 0.000000 8 C 2.420985 1.384074 0.000000 9 H 3.407446 2.153234 1.083044 0.000000 10 H 2.145995 1.082440 2.139400 2.481425 0.000000 11 C 1.512272 2.535774 3.810528 4.687422 2.732513 12 C 2.518600 3.349862 4.553060 5.364663 3.430307 13 C 3.892845 4.728097 6.004050 6.775370 4.625463 14 C 5.085555 5.886190 7.062693 7.809685 5.810336 15 H 5.984869 6.763230 7.996945 8.714813 6.586272 16 H 5.215080 5.817655 6.907973 7.562287 5.692090 17 H 5.254458 6.214624 7.300279 8.131999 6.319443 18 O 4.326328 5.146292 6.497024 7.245288 4.930497 19 H 2.771506 3.143034 4.296114 4.943626 3.014512 20 H 2.731551 3.700638 4.688870 5.575846 4.036601 21 O 2.391489 2.802706 4.160441 4.816561 2.490940 22 H 3.215598 3.741943 5.111791 5.762593 3.379535 23 H 2.129910 3.375963 4.524879 5.479189 3.708752 24 H 2.145673 3.380445 3.851427 4.934187 4.276087 25 H 3.399588 3.862629 3.399971 4.287320 4.944803 26 H 6.030195 5.620596 4.352557 4.410689 6.491627 27 H 5.113619 5.033300 4.014580 4.436021 6.017960 28 H 5.116119 5.039837 4.021924 4.449741 6.032838 11 12 13 14 15 11 C 0.000000 12 C 1.539168 0.000000 13 C 2.568411 1.518509 0.000000 14 C 3.935616 2.581191 1.510961 0.000000 15 H 4.711241 3.495023 2.145232 1.088368 0.000000 16 H 4.271012 2.770049 2.157329 1.092925 1.790130 17 H 4.220730 2.920182 2.138303 1.094558 1.779750 18 O 2.834006 2.395274 1.216037 2.380363 2.524013 19 H 2.164906 1.097333 2.124030 2.910228 3.796822 20 H 2.180277 1.094934 2.141917 2.711257 3.756429 21 O 1.422402 2.436068 2.998891 4.472776 5.029288 22 H 1.928355 2.550209 2.573407 4.048966 4.429794 23 H 1.098245 2.148439 2.788408 4.122204 4.823064 24 H 2.722880 3.428292 4.566573 5.518644 6.444121 25 H 4.664225 5.344232 6.711606 7.570799 8.581964 26 H 7.531136 8.181185 9.681342 10.517065 11.562195 27 H 6.544747 7.375213 8.807011 9.743386 10.755769 28 H 6.534276 7.005292 8.472950 9.179902 10.245543 16 17 18 19 20 16 H 0.000000 17 H 1.757477 0.000000 18 O 3.159145 3.019961 0.000000 19 H 2.698382 3.448274 3.002324 0.000000 20 H 2.836358 2.652433 3.173853 1.748976 0.000000 21 O 4.794134 5.023563 2.811461 2.686614 3.380257 22 H 4.507395 4.677083 2.055799 2.914508 3.563404 23 H 4.683987 4.213726 2.853823 3.056649 2.517380 24 H 5.849080 5.258526 5.049072 4.113261 3.034072 25 H 7.660199 7.312174 7.301413 5.666604 4.879527 26 H 10.344762 10.406405 10.313907 8.104711 7.842537 27 H 9.748352 9.572422 9.330356 7.519814 7.040643 28 H 9.034619 8.950072 9.202111 7.033247 6.496327 21 22 23 24 25 21 O 0.000000 22 H 0.968866 0.000000 23 H 2.067775 2.285210 0.000000 24 H 3.977382 4.533000 2.414841 0.000000 25 H 5.713096 6.487431 4.678441 2.444438 0.000000 26 H 8.233887 9.158740 7.860723 5.955880 3.627590 27 H 7.312595 8.194330 6.669603 4.665693 2.344093 28 H 7.476842 8.331353 6.785568 4.672382 2.344444 26 27 28 26 H 0.000000 27 H 1.780120 0.000000 28 H 1.780204 1.786488 0.000000 Stoichiometry C11H14O3 Framework group C1[X(C11H14O3)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.017501 -0.925379 0.095388 2 8 0 4.194740 0.039708 -0.541644 3 6 0 2.870167 0.080654 -0.212266 4 6 0 2.256391 -0.766153 0.708582 5 6 0 0.893378 -0.624567 0.967238 6 6 0 0.124656 0.336666 0.322604 7 6 0 0.757544 1.182561 -0.593475 8 6 0 2.110418 1.059649 -0.858589 9 1 0 2.604713 1.719296 -1.561100 10 1 0 0.181156 1.956406 -1.084004 11 6 0 -1.362076 0.435662 0.581048 12 6 0 -2.157635 -0.455079 -0.389882 13 6 0 -3.657786 -0.450562 -0.154519 14 6 0 -4.460034 -1.530818 -0.841867 15 1 0 -5.524217 -1.318089 -0.759378 16 1 0 -4.171657 -1.621270 -1.892174 17 1 0 -4.247291 -2.494776 -0.369022 18 8 0 -4.195399 0.381093 0.551220 19 1 0 -1.984170 -0.114067 -1.418356 20 1 0 -1.793788 -1.487090 -0.351830 21 8 0 -1.766469 1.794020 0.460396 22 1 0 -2.716918 1.806236 0.648012 23 1 0 -1.558984 0.082596 1.602181 24 1 0 0.432284 -1.280073 1.699351 25 1 0 2.820070 -1.522869 1.235879 26 1 0 6.016701 -0.780067 -0.309824 27 1 0 5.041509 -0.776684 1.179409 28 1 0 4.682466 -1.943937 -0.124488 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9947768 0.2682273 0.2552331 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 490 symmetry adapted cartesian basis functions of A symmetry. There are 462 symmetry adapted basis functions of A symmetry. 462 basis functions, 700 primitive gaussians, 490 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 857.5857281002 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 462 RedAO= T EigKep= 1.84D-06 NBF= 462 NBsUse= 461 1.00D-06 EigRej= 8.81D-07 NBFU= 461 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385083/Gau-70316.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000025 -0.000010 0.000007 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -653.465727201 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000047 -0.000001363 0.000000086 2 8 -0.000001387 -0.000000896 -0.000002645 3 6 -0.000002314 0.000010648 0.000006284 4 6 0.000010816 -0.000005682 0.000004046 5 6 -0.000009656 -0.000001756 -0.000009699 6 6 -0.000000051 0.000000116 0.000006693 7 6 0.000018046 -0.000002110 0.000001232 8 6 -0.000009893 -0.000003988 -0.000008571 9 1 0.000002488 0.000001833 0.000001497 10 1 -0.000002556 0.000001781 -0.000000661 11 6 -0.000002663 0.000012795 -0.000002837 12 6 0.000003530 -0.000002352 0.000009516 13 6 -0.000005690 0.000002543 -0.000007969 14 6 -0.000001090 0.000000454 0.000004816 15 1 -0.000000247 0.000000192 -0.000000562 16 1 0.000000681 0.000000332 -0.000000340 17 1 -0.000000730 -0.000001007 -0.000000137 18 8 0.000001497 -0.000001245 0.000001232 19 1 0.000001199 -0.000000083 -0.000001354 20 1 -0.000002163 -0.000000809 -0.000003071 21 8 0.000002784 -0.000005657 -0.000000750 22 1 -0.000000966 0.000000245 -0.000001862 23 1 0.000000915 -0.000005192 0.000000430 24 1 0.000001785 -0.000000869 0.000001732 25 1 -0.000002048 -0.000000139 0.000000616 26 1 -0.000000616 0.000001204 0.000001090 27 1 -0.000000252 0.000000071 0.000000316 28 1 -0.000001373 0.000000934 0.000000870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018046 RMS 0.000004422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007758 RMS 0.000001939 Search for a local minimum. Step number 30 out of a maximum of 144 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 20 21 23 24 25 26 27 28 29 30 DE= -1.19D-07 DEPred=-7.54D-08 R= 1.58D+00 Trust test= 1.58D+00 RLast= 6.91D-03 DXMaxT set to 5.35D-01 ITU= 0 0 0 1 1 1 1 1 -1 0 -1 -1 1 1 1 -1 0 1 1 1 ITU= 1 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00080 0.00110 0.00159 0.00380 0.00440 Eigenvalues --- 0.01290 0.01359 0.01499 0.01747 0.01765 Eigenvalues --- 0.01772 0.01785 0.01859 0.01907 0.02094 Eigenvalues --- 0.02976 0.03037 0.03986 0.05055 0.05228 Eigenvalues --- 0.05821 0.06010 0.07084 0.07856 0.09467 Eigenvalues --- 0.09736 0.10270 0.12949 0.15083 0.15605 Eigenvalues --- 0.15854 0.15983 0.16002 0.16028 0.16051 Eigenvalues --- 0.16215 0.16246 0.16467 0.16683 0.18238 Eigenvalues --- 0.19929 0.21948 0.22368 0.22994 0.23862 Eigenvalues --- 0.24208 0.25012 0.25600 0.26511 0.27888 Eigenvalues --- 0.28707 0.29757 0.30195 0.32216 0.32520 Eigenvalues --- 0.33808 0.34652 0.34706 0.34790 0.34807 Eigenvalues --- 0.34812 0.34818 0.34828 0.34838 0.34865 Eigenvalues --- 0.34950 0.35068 0.35203 0.35406 0.37880 Eigenvalues --- 0.38929 0.40917 0.41400 0.41943 0.45297 Eigenvalues --- 0.45649 0.52284 0.74582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.78869794D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.97825 0.06451 -0.04276 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00014406 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68191 -0.00000 -0.00000 -0.00000 -0.00000 2.68190 R2 2.05600 -0.00000 -0.00000 0.00000 0.00000 2.05600 R3 2.06818 0.00000 -0.00000 0.00000 0.00000 2.06818 R4 2.06841 -0.00000 0.00000 -0.00000 -0.00000 2.06841 R5 2.58047 0.00000 0.00000 0.00001 0.00001 2.58048 R6 2.63328 0.00001 -0.00000 0.00002 0.00002 2.63330 R7 2.64115 -0.00001 -0.00000 -0.00001 -0.00002 2.64113 R8 2.63531 -0.00001 0.00000 -0.00002 -0.00002 2.63529 R9 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R10 2.62560 0.00000 0.00000 0.00001 0.00001 2.62561 R11 2.05128 0.00000 -0.00000 0.00000 0.00000 2.05128 R12 2.64243 -0.00001 -0.00000 -0.00002 -0.00002 2.64241 R13 2.85778 -0.00000 0.00000 -0.00002 -0.00001 2.85777 R14 2.61552 0.00001 -0.00000 0.00002 0.00002 2.61554 R15 2.04552 0.00000 -0.00000 0.00000 0.00000 2.04552 R16 2.04666 -0.00000 0.00000 -0.00000 -0.00000 2.04665 R17 2.90861 0.00000 -0.00000 0.00002 0.00002 2.90862 R18 2.68795 -0.00000 0.00000 -0.00002 -0.00002 2.68793 R19 2.07538 0.00000 -0.00000 0.00000 0.00000 2.07539 R20 2.86957 -0.00001 0.00001 -0.00003 -0.00002 2.86954 R21 2.07366 -0.00000 0.00000 -0.00001 -0.00000 2.07365 R22 2.06912 0.00000 -0.00000 0.00001 0.00000 2.06913 R23 2.85530 0.00000 -0.00000 0.00001 0.00000 2.85531 R24 2.29798 0.00000 0.00000 0.00000 0.00000 2.29798 R25 2.05672 -0.00000 -0.00000 -0.00000 -0.00000 2.05672 R26 2.06533 -0.00000 0.00000 -0.00001 -0.00001 2.06532 R27 2.06841 0.00000 -0.00000 0.00001 0.00001 2.06842 R28 1.83089 -0.00000 0.00000 -0.00001 -0.00000 1.83089 A1 1.84879 -0.00000 0.00000 -0.00001 -0.00001 1.84878 A2 1.94434 -0.00000 0.00000 -0.00000 -0.00000 1.94434 A3 1.94463 0.00000 -0.00000 0.00000 0.00000 1.94463 A4 1.90774 0.00000 0.00000 0.00000 0.00000 1.90775 A5 1.90772 0.00000 -0.00000 0.00000 0.00000 1.90772 A6 1.90934 0.00000 -0.00000 0.00001 0.00000 1.90935 A7 2.06516 0.00000 -0.00000 0.00000 0.00000 2.06516 A8 2.17539 -0.00000 -0.00000 -0.00001 -0.00001 2.17539 A9 2.02278 0.00000 0.00000 0.00001 0.00001 2.02279 A10 2.08499 -0.00000 -0.00000 0.00000 0.00000 2.08499 A11 2.08447 0.00000 -0.00000 -0.00000 -0.00000 2.08447 A12 2.11543 -0.00000 0.00000 -0.00001 -0.00001 2.11542 A13 2.08321 0.00000 -0.00000 0.00001 0.00001 2.08322 A14 2.12345 0.00000 -0.00000 0.00000 0.00000 2.12345 A15 2.07027 0.00000 -0.00000 0.00002 0.00001 2.07028 A16 2.08942 -0.00000 0.00000 -0.00002 -0.00002 2.08940 A17 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06241 A18 2.10590 0.00000 -0.00001 0.00002 0.00001 2.10590 A19 2.11452 -0.00000 0.00001 -0.00001 -0.00000 2.11451 A20 2.11084 0.00000 -0.00000 0.00001 0.00000 2.11084 A21 2.08100 0.00000 -0.00000 0.00003 0.00002 2.08102 A22 2.09113 -0.00000 0.00001 -0.00003 -0.00003 2.09110 A23 2.10014 -0.00000 0.00000 -0.00001 -0.00000 2.10014 A24 2.06974 0.00000 -0.00000 0.00002 0.00002 2.06976 A25 2.11328 -0.00000 0.00000 -0.00002 -0.00002 2.11326 A26 1.94170 -0.00000 0.00001 -0.00002 -0.00001 1.94169 A27 1.90447 0.00000 0.00000 0.00001 0.00001 1.90448 A28 1.89033 0.00000 -0.00001 -0.00000 -0.00001 1.89032 A29 1.93072 0.00000 -0.00000 0.00001 0.00001 1.93073 A30 1.88368 -0.00000 0.00000 -0.00004 -0.00003 1.88365 A31 1.91230 0.00000 -0.00000 0.00003 0.00003 1.91233 A32 1.99449 -0.00000 -0.00000 -0.00001 -0.00001 1.99448 A33 1.90676 0.00000 -0.00001 0.00001 -0.00000 1.90676 A34 1.93027 -0.00000 0.00001 -0.00003 -0.00002 1.93025 A35 1.87603 0.00000 -0.00001 0.00001 -0.00000 1.87603 A36 1.90255 0.00000 0.00001 0.00002 0.00003 1.90258 A37 1.84725 -0.00000 0.00000 0.00000 0.00000 1.84726 A38 2.03969 0.00000 0.00000 0.00001 0.00001 2.03970 A39 2.12792 0.00000 -0.00000 0.00001 0.00001 2.12793 A40 2.11558 -0.00000 -0.00000 -0.00002 -0.00002 2.11556 A41 1.92296 -0.00000 0.00000 -0.00001 -0.00000 1.92296 A42 1.93504 0.00000 0.00000 0.00002 0.00002 1.93506 A43 1.90702 -0.00000 -0.00001 -0.00001 -0.00002 1.90700 A44 1.92517 0.00000 0.00000 0.00001 0.00001 1.92519 A45 1.90651 0.00000 -0.00000 -0.00001 -0.00002 1.90649 A46 1.86605 -0.00000 0.00000 0.00000 0.00001 1.86605 A47 1.84888 0.00000 -0.00000 0.00001 0.00001 1.84889 D1 -3.14084 0.00000 -0.00001 0.00002 0.00001 -3.14083 D2 -1.06811 -0.00000 -0.00000 0.00001 0.00001 -1.06810 D3 1.06948 0.00000 -0.00000 0.00002 0.00002 1.06950 D4 -0.00461 -0.00000 -0.00001 0.00002 0.00001 -0.00460 D5 3.12965 0.00000 -0.00002 0.00004 0.00002 3.12967 D6 3.13679 -0.00000 -0.00000 -0.00002 -0.00002 3.13677 D7 0.00910 0.00000 -0.00000 0.00001 0.00001 0.00911 D8 0.00278 -0.00000 0.00001 -0.00004 -0.00003 0.00274 D9 -3.12492 -0.00000 0.00001 -0.00001 -0.00000 -3.12492 D10 3.14134 0.00000 0.00000 0.00001 0.00001 3.14135 D11 -0.00805 0.00000 0.00000 0.00000 0.00000 -0.00805 D12 -0.00719 0.00000 -0.00000 0.00003 0.00002 -0.00717 D13 3.12661 0.00000 -0.00000 0.00002 0.00002 3.12663 D14 0.00739 0.00000 -0.00000 0.00004 0.00004 0.00743 D15 -3.12371 0.00000 0.00000 0.00002 0.00002 -3.12369 D16 3.13534 0.00000 -0.00000 0.00002 0.00001 3.13536 D17 0.00425 -0.00000 0.00000 -0.00001 -0.00001 0.00424 D18 -0.01281 -0.00000 -0.00000 -0.00004 -0.00004 -0.01285 D19 3.10047 -0.00000 -0.00000 -0.00000 -0.00001 3.10046 D20 3.11818 -0.00000 -0.00001 -0.00001 -0.00002 3.11816 D21 -0.05173 0.00000 -0.00001 0.00002 0.00001 -0.05172 D22 0.00826 0.00000 0.00001 0.00003 0.00003 0.00829 D23 -3.11066 -0.00000 0.00000 0.00000 0.00001 -3.11066 D24 -3.10487 0.00000 0.00001 -0.00001 -0.00000 -3.10487 D25 0.05939 -0.00000 0.00001 -0.00003 -0.00003 0.05937 D26 -1.56262 0.00000 0.00011 0.00004 0.00015 -1.56247 D27 2.58553 0.00000 0.00011 0.00003 0.00014 2.58567 D28 0.50489 -0.00000 0.00012 -0.00002 0.00010 0.50499 D29 1.54980 0.00000 0.00011 0.00007 0.00019 1.54999 D30 -0.58523 0.00000 0.00011 0.00006 0.00017 -0.58506 D31 -2.66587 -0.00000 0.00012 0.00001 0.00013 -2.66573 D32 0.00160 -0.00000 -0.00000 -0.00002 -0.00002 0.00157 D33 -3.13201 -0.00000 -0.00000 -0.00001 -0.00002 -3.13202 D34 3.12039 0.00000 -0.00000 0.00000 0.00000 3.12039 D35 -0.01322 0.00000 -0.00000 0.00001 0.00001 -0.01321 D36 3.10108 -0.00000 -0.00003 0.00003 0.00000 3.10108 D37 -1.07998 -0.00000 -0.00006 0.00005 -0.00001 -1.07999 D38 0.94651 -0.00000 -0.00005 0.00003 -0.00002 0.94649 D39 -1.06232 0.00000 -0.00003 0.00004 0.00001 -1.06231 D40 1.03981 0.00000 -0.00005 0.00005 0.00000 1.03981 D41 3.06629 -0.00000 -0.00005 0.00004 -0.00000 3.06629 D42 1.02957 0.00000 -0.00003 0.00007 0.00003 1.02961 D43 3.13170 0.00000 -0.00005 0.00008 0.00002 3.13172 D44 -1.12500 0.00000 -0.00005 0.00007 0.00002 -1.12498 D45 -3.12584 -0.00000 -0.00001 -0.00004 -0.00005 -3.12589 D46 1.01573 -0.00000 -0.00002 -0.00004 -0.00005 1.01568 D47 -1.05890 0.00000 -0.00002 -0.00002 -0.00004 -1.05893 D48 -2.89891 0.00000 0.00007 0.00000 0.00007 -2.89884 D49 0.24427 0.00000 0.00007 0.00001 0.00008 0.24435 D50 1.26512 0.00000 0.00009 -0.00001 0.00008 1.26520 D51 -1.87489 0.00000 0.00009 -0.00000 0.00009 -1.87480 D52 -0.72947 -0.00000 0.00009 -0.00002 0.00006 -0.72941 D53 2.41371 -0.00000 0.00009 -0.00002 0.00007 2.41378 D54 -2.95261 -0.00000 0.00008 -0.00001 0.00008 -2.95253 D55 -0.81640 0.00000 0.00009 0.00001 0.00011 -0.81630 D56 1.23592 0.00000 0.00009 0.00002 0.00011 1.23603 D57 0.18741 -0.00000 0.00008 -0.00001 0.00007 0.18748 D58 2.32362 0.00000 0.00009 0.00001 0.00010 2.32371 D59 -1.90725 0.00000 0.00009 0.00001 0.00010 -1.90715 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000582 0.001800 YES RMS Displacement 0.000144 0.001200 YES Predicted change in Energy=-1.372212D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 -DE/DX = 0.0 ! ! R2 R(1,26) 1.088 -DE/DX = 0.0 ! ! R3 R(1,27) 1.0944 -DE/DX = 0.0 ! ! R4 R(1,28) 1.0946 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3655 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3935 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3976 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3945 -DE/DX = 0.0 ! ! R9 R(4,25) 1.0809 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3894 -DE/DX = 0.0 ! ! R11 R(5,24) 1.0855 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3983 -DE/DX = 0.0 ! ! R13 R(6,11) 1.5123 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3841 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0824 -DE/DX = 0.0 ! ! R16 R(8,9) 1.083 -DE/DX = 0.0 ! ! R17 R(11,12) 1.5392 -DE/DX = 0.0 ! ! R18 R(11,21) 1.4224 -DE/DX = 0.0 ! ! R19 R(11,23) 1.0982 -DE/DX = 0.0 ! ! R20 R(12,13) 1.5185 -DE/DX = 0.0 ! ! R21 R(12,19) 1.0973 -DE/DX = 0.0 ! ! R22 R(12,20) 1.0949 -DE/DX = 0.0 ! ! R23 R(13,14) 1.511 -DE/DX = 0.0 ! ! R24 R(13,18) 1.216 -DE/DX = 0.0 ! ! R25 R(14,15) 1.0884 -DE/DX = 0.0 ! ! R26 R(14,16) 1.0929 -DE/DX = 0.0 ! ! R27 R(14,17) 1.0946 -DE/DX = 0.0 ! ! R28 R(21,22) 0.9689 -DE/DX = 0.0 ! ! A1 A(2,1,26) 105.9277 -DE/DX = 0.0 ! ! A2 A(2,1,27) 111.4028 -DE/DX = 0.0 ! ! A3 A(2,1,28) 111.4189 -DE/DX = 0.0 ! ! A4 A(26,1,27) 109.3056 -DE/DX = 0.0 ! ! A5 A(26,1,28) 109.3041 -DE/DX = 0.0 ! ! A6 A(27,1,28) 109.3972 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.3247 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.6409 -DE/DX = 0.0 ! ! A9 A(2,3,8) 115.8969 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.4609 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.4311 -DE/DX = 0.0 ! ! A12 A(3,4,25) 121.2049 -DE/DX = 0.0 ! ! A13 A(5,4,25) 119.3593 -DE/DX = 0.0 ! ! A14 A(4,5,6) 121.6648 -DE/DX = 0.0 ! ! A15 A(4,5,24) 118.6175 -DE/DX = 0.0 ! ! A16 A(6,5,24) 119.715 -DE/DX = 0.0 ! ! A17 A(5,6,7) 118.1678 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.659 -DE/DX = 0.0 ! ! A19 A(7,6,11) 121.1529 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.9421 -DE/DX = 0.0 ! ! A21 A(6,7,10) 119.2323 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.8129 -DE/DX = 0.0 ! ! A23 A(3,8,7) 120.3292 -DE/DX = 0.0 ! ! A24 A(3,8,9) 118.5872 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.082 -DE/DX = 0.0 ! ! A26 A(6,11,12) 111.2512 -DE/DX = 0.0 ! ! A27 A(6,11,21) 109.1183 -DE/DX = 0.0 ! ! A28 A(6,11,23) 108.3077 -DE/DX = 0.0 ! ! A29 A(12,11,21) 110.6221 -DE/DX = 0.0 ! ! A30 A(12,11,23) 107.9269 -DE/DX = 0.0 ! ! A31 A(21,11,23) 109.5665 -DE/DX = 0.0 ! ! A32 A(11,12,13) 114.276 -DE/DX = 0.0 ! ! A33 A(11,12,19) 109.2493 -DE/DX = 0.0 ! ! A34 A(11,12,20) 110.5961 -DE/DX = 0.0 ! ! A35 A(13,12,19) 107.4884 -DE/DX = 0.0 ! ! A36 A(13,12,20) 109.008 -DE/DX = 0.0 ! ! A37 A(19,12,20) 105.8398 -DE/DX = 0.0 ! ! A38 A(12,13,14) 116.8655 -DE/DX = 0.0 ! ! A39 A(12,13,18) 121.9208 -DE/DX = 0.0 ! ! A40 A(14,13,18) 121.2137 -DE/DX = 0.0 ! ! A41 A(13,14,15) 110.1777 -DE/DX = 0.0 ! ! A42 A(13,14,16) 110.8697 -DE/DX = 0.0 ! ! A43 A(13,14,17) 109.2642 -DE/DX = 0.0 ! ! A44 A(15,14,16) 110.3044 -DE/DX = 0.0 ! ! A45 A(15,14,17) 109.2347 -DE/DX = 0.0 ! ! A46 A(16,14,17) 106.9166 -DE/DX = 0.0 ! ! A47 A(11,21,22) 105.9331 -DE/DX = 0.0 ! ! D1 D(26,1,2,3) -179.9571 -DE/DX = 0.0 ! ! D2 D(27,1,2,3) -61.1981 -DE/DX = 0.0 ! ! D3 D(28,1,2,3) 61.2769 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -0.2639 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 179.3157 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 179.7248 -DE/DX = 0.0 ! ! D7 D(2,3,4,25) 0.5212 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) 0.1591 -DE/DX = 0.0 ! ! D9 D(8,3,4,25) -179.0445 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) 179.9853 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) -0.4611 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) -0.412 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) 179.1416 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 0.4235 -DE/DX = 0.0 ! ! D15 D(3,4,5,24) -178.9752 -DE/DX = 0.0 ! ! D16 D(25,4,5,6) 179.642 -DE/DX = 0.0 ! ! D17 D(25,4,5,24) 0.2433 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) -0.7339 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) 177.6439 -DE/DX = 0.0 ! ! D20 D(24,5,6,7) 178.6584 -DE/DX = 0.0 ! ! D21 D(24,5,6,11) -2.9639 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.4733 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) -178.2278 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) -177.896 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 3.4028 -DE/DX = 0.0 ! ! D26 D(5,6,11,12) -89.5318 -DE/DX = 0.0 ! ! D27 D(5,6,11,21) 148.14 -DE/DX = 0.0 ! ! D28 D(5,6,11,23) 28.9282 -DE/DX = 0.0 ! ! D29 D(7,6,11,12) 88.7971 -DE/DX = 0.0 ! ! D30 D(7,6,11,21) -33.5311 -DE/DX = 0.0 ! ! D31 D(7,6,11,23) -152.743 -DE/DX = 0.0 ! ! D32 D(6,7,8,3) 0.0915 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) -179.4509 -DE/DX = 0.0 ! ! D34 D(10,7,8,3) 178.7851 -DE/DX = 0.0 ! ! D35 D(10,7,8,9) -0.7572 -DE/DX = 0.0 ! ! D36 D(6,11,12,13) 177.6788 -DE/DX = 0.0 ! ! D37 D(6,11,12,19) -61.8783 -DE/DX = 0.0 ! ! D38 D(6,11,12,20) 54.2308 -DE/DX = 0.0 ! ! D39 D(21,11,12,13) -60.8665 -DE/DX = 0.0 ! ! D40 D(21,11,12,19) 59.5765 -DE/DX = 0.0 ! ! D41 D(21,11,12,20) 175.6856 -DE/DX = 0.0 ! ! D42 D(23,11,12,13) 58.9901 -DE/DX = 0.0 ! ! D43 D(23,11,12,19) 179.433 -DE/DX = 0.0 ! ! D44 D(23,11,12,20) -64.4579 -DE/DX = 0.0 ! ! D45 D(6,11,21,22) -179.0972 -DE/DX = 0.0 ! ! D46 D(12,11,21,22) 58.197 -DE/DX = 0.0 ! ! D47 D(23,11,21,22) -60.6704 -DE/DX = 0.0 ! ! D48 D(11,12,13,14) -166.0953 -DE/DX = 0.0 ! ! D49 D(11,12,13,18) 13.9956 -DE/DX = 0.0 ! ! D50 D(19,12,13,14) 72.4859 -DE/DX = 0.0 ! ! D51 D(19,12,13,18) -107.4232 -DE/DX = 0.0 ! ! D52 D(20,12,13,14) -41.7956 -DE/DX = 0.0 ! ! D53 D(20,12,13,18) 138.2954 -DE/DX = 0.0 ! ! D54 D(12,13,14,15) -169.1719 -DE/DX = 0.0 ! ! D55 D(12,13,14,16) -46.7764 -DE/DX = 0.0 ! ! D56 D(12,13,14,17) 70.8127 -DE/DX = 0.0 ! ! D57 D(18,13,14,15) 10.7379 -DE/DX = 0.0 ! ! D58 D(18,13,14,16) 133.1334 -DE/DX = 0.0 ! ! D59 D(18,13,14,17) -109.2775 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.157620 -0.648759 0.350201 2 8 0 0.236467 0.237560 1.455805 3 6 0 1.409956 0.303459 2.150961 4 6 0 2.547649 -0.445696 1.857389 5 6 0 3.692510 -0.287481 2.637784 6 6 0 3.727691 0.594596 3.710704 7 6 0 2.579712 1.343487 3.987454 8 6 0 1.436325 1.203084 3.220242 9 1 0 0.548820 1.788345 3.427098 10 1 0 2.597443 2.056922 4.801317 11 6 0 4.963800 0.709538 4.574295 12 6 0 4.918462 -0.284622 5.748445 13 6 0 6.154603 -0.266165 6.630196 14 6 0 6.324350 -1.418842 7.592237 15 1 0 7.128084 -1.206334 8.294659 16 1 0 5.393698 -1.617724 8.129655 17 1 0 6.567415 -2.325836 7.029797 18 8 0 6.972834 0.631505 6.571614 19 1 0 4.055513 -0.052997 6.385476 20 1 0 4.755684 -1.304152 5.383833 21 8 0 5.075680 2.044550 5.052263 22 1 0 5.884998 2.069615 5.584314 23 1 0 5.839233 0.464980 3.957895 24 1 0 4.576582 -0.865253 2.387021 25 1 0 2.563406 -1.138304 1.027666 26 1 0 -0.848759 -0.539833 -0.048608 27 1 0 0.884347 -0.386125 -0.424835 28 1 0 0.314239 -1.687265 0.658471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419203 0.000000 3 C 2.391192 1.365526 0.000000 4 C 2.832858 2.443291 1.393472 0.000000 5 C 4.225991 3.690119 2.407542 1.394545 0.000000 6 C 5.058094 4.171414 2.808817 2.430943 1.389408 7 C 4.802622 3.622585 2.413026 2.781974 2.391649 8 C 3.647128 2.342037 1.397634 2.410577 2.766119 9 H 3.944592 2.527547 2.138917 3.383820 3.849007 10 H 5.752033 4.480708 3.392513 3.864232 3.372873 11 C 6.541201 5.682906 4.320562 3.814961 2.521964 12 C 7.206889 6.373422 5.059382 4.559278 3.343528 13 C 8.691865 7.877334 6.549785 5.985151 4.690598 14 C 9.542991 8.801238 7.531605 6.935342 5.723038 15 H 10.583604 9.815760 8.527689 7.937090 6.681893 16 H 9.427370 8.635936 7.436795 6.986771 5.901206 17 H 9.408244 8.815968 7.570707 6.815222 5.631141 18 O 9.316232 8.467900 7.113044 6.554887 5.203852 19 H 7.209233 6.242692 5.005712 4.788678 3.772526 20 H 6.849028 6.183010 4.922375 4.248314 3.115244 21 O 7.317828 6.294260 4.988635 4.774880 3.630597 22 H 8.221213 7.232352 5.910433 5.599523 4.364051 23 H 6.821774 6.140291 4.786397 4.009487 2.630078 24 H 4.870598 4.573834 3.383656 2.138482 1.085488 25 H 2.546845 2.736961 2.161232 1.080924 2.142722 26 H 1.087986 2.011296 3.263593 3.895802 5.282377 27 H 1.094435 2.084595 2.717815 2.824654 4.156338 28 H 1.094557 2.084884 2.718659 2.822591 4.158100 6 7 8 9 10 6 C 0.000000 7 C 1.398315 0.000000 8 C 2.420985 1.384074 0.000000 9 H 3.407446 2.153234 1.083044 0.000000 10 H 2.145995 1.082440 2.139400 2.481425 0.000000 11 C 1.512272 2.535774 3.810528 4.687422 2.732513 12 C 2.518600 3.349862 4.553060 5.364663 3.430307 13 C 3.892845 4.728097 6.004050 6.775370 4.625463 14 C 5.085555 5.886190 7.062693 7.809685 5.810336 15 H 5.984869 6.763230 7.996945 8.714813 6.586272 16 H 5.215080 5.817655 6.907973 7.562287 5.692090 17 H 5.254458 6.214624 7.300279 8.131999 6.319443 18 O 4.326328 5.146292 6.497024 7.245288 4.930497 19 H 2.771506 3.143034 4.296114 4.943626 3.014512 20 H 2.731551 3.700638 4.688870 5.575846 4.036601 21 O 2.391489 2.802706 4.160441 4.816561 2.490940 22 H 3.215598 3.741943 5.111791 5.762593 3.379535 23 H 2.129910 3.375963 4.524879 5.479189 3.708752 24 H 2.145673 3.380445 3.851427 4.934187 4.276087 25 H 3.399588 3.862629 3.399971 4.287320 4.944803 26 H 6.030195 5.620596 4.352557 4.410689 6.491627 27 H 5.113619 5.033300 4.014580 4.436021 6.017960 28 H 5.116119 5.039837 4.021924 4.449741 6.032838 11 12 13 14 15 11 C 0.000000 12 C 1.539168 0.000000 13 C 2.568411 1.518509 0.000000 14 C 3.935616 2.581191 1.510961 0.000000 15 H 4.711241 3.495023 2.145232 1.088368 0.000000 16 H 4.271012 2.770049 2.157329 1.092925 1.790130 17 H 4.220730 2.920182 2.138303 1.094558 1.779750 18 O 2.834006 2.395274 1.216037 2.380363 2.524013 19 H 2.164906 1.097333 2.124030 2.910228 3.796822 20 H 2.180277 1.094934 2.141917 2.711257 3.756429 21 O 1.422402 2.436068 2.998891 4.472776 5.029288 22 H 1.928355 2.550209 2.573407 4.048966 4.429794 23 H 1.098245 2.148439 2.788408 4.122204 4.823064 24 H 2.722880 3.428292 4.566573 5.518644 6.444121 25 H 4.664225 5.344232 6.711606 7.570799 8.581964 26 H 7.531136 8.181185 9.681342 10.517065 11.562195 27 H 6.544747 7.375213 8.807011 9.743386 10.755769 28 H 6.534276 7.005292 8.472950 9.179902 10.245543 16 17 18 19 20 16 H 0.000000 17 H 1.757477 0.000000 18 O 3.159145 3.019961 0.000000 19 H 2.698382 3.448274 3.002324 0.000000 20 H 2.836358 2.652433 3.173853 1.748976 0.000000 21 O 4.794134 5.023563 2.811461 2.686614 3.380257 22 H 4.507395 4.677083 2.055799 2.914508 3.563404 23 H 4.683987 4.213726 2.853823 3.056649 2.517380 24 H 5.849080 5.258526 5.049072 4.113261 3.034072 25 H 7.660199 7.312174 7.301413 5.666604 4.879527 26 H 10.344762 10.406405 10.313907 8.104711 7.842537 27 H 9.748352 9.572422 9.330356 7.519814 7.040643 28 H 9.034619 8.950072 9.202111 7.033247 6.496327 21 22 23 24 25 21 O 0.000000 22 H 0.968866 0.000000 23 H 2.067775 2.285210 0.000000 24 H 3.977382 4.533000 2.414841 0.000000 25 H 5.713096 6.487431 4.678441 2.444438 0.000000 26 H 8.233887 9.158740 7.860723 5.955880 3.627590 27 H 7.312595 8.194330 6.669603 4.665693 2.344093 28 H 7.476842 8.331353 6.785568 4.672382 2.344444 26 27 28 26 H 0.000000 27 H 1.780120 0.000000 28 H 1.780204 1.786488 0.000000 Stoichiometry C11H14O3 Framework group C1[X(C11H14O3)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.017501 -0.925379 0.095388 2 8 0 4.194740 0.039708 -0.541644 3 6 0 2.870167 0.080654 -0.212266 4 6 0 2.256391 -0.766153 0.708582 5 6 0 0.893378 -0.624567 0.967238 6 6 0 0.124656 0.336666 0.322604 7 6 0 0.757544 1.182561 -0.593475 8 6 0 2.110418 1.059649 -0.858589 9 1 0 2.604713 1.719296 -1.561100 10 1 0 0.181156 1.956406 -1.084004 11 6 0 -1.362076 0.435662 0.581048 12 6 0 -2.157635 -0.455079 -0.389882 13 6 0 -3.657786 -0.450562 -0.154519 14 6 0 -4.460034 -1.530818 -0.841867 15 1 0 -5.524217 -1.318089 -0.759378 16 1 0 -4.171657 -1.621270 -1.892174 17 1 0 -4.247291 -2.494776 -0.369022 18 8 0 -4.195399 0.381093 0.551220 19 1 0 -1.984170 -0.114067 -1.418356 20 1 0 -1.793788 -1.487090 -0.351830 21 8 0 -1.766469 1.794020 0.460396 22 1 0 -2.716918 1.806236 0.648012 23 1 0 -1.558984 0.082596 1.602181 24 1 0 0.432284 -1.280073 1.699351 25 1 0 2.820070 -1.522869 1.235879 26 1 0 6.016701 -0.780067 -0.309824 27 1 0 5.041509 -0.776684 1.179409 28 1 0 4.682466 -1.943937 -0.124488 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9947768 0.2682273 0.2552331 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15779 -19.13337 -19.11427 -10.28022 -10.23435 Alpha occ. eigenvalues -- -10.23233 -10.22741 -10.18951 -10.18770 -10.17774 Alpha occ. eigenvalues -- -10.17479 -10.17461 -10.17153 -10.16913 -1.07178 Alpha occ. eigenvalues -- -1.06806 -1.02016 -0.86153 -0.80186 -0.77212 Alpha occ. eigenvalues -- -0.75413 -0.74005 -0.70602 -0.64602 -0.61918 Alpha occ. eigenvalues -- -0.58112 -0.55108 -0.54091 -0.52338 -0.49533 Alpha occ. eigenvalues -- -0.48092 -0.47771 -0.47527 -0.46753 -0.45781 Alpha occ. eigenvalues -- -0.44937 -0.42875 -0.42836 -0.41842 -0.41165 Alpha occ. eigenvalues -- -0.40272 -0.38222 -0.37889 -0.37143 -0.36243 Alpha occ. eigenvalues -- -0.34203 -0.33218 -0.32520 -0.27791 -0.27145 Alpha occ. eigenvalues -- -0.25908 -0.22465 Alpha virt. eigenvalues -- -0.04175 -0.01642 -0.00788 -0.00336 0.00188 Alpha virt. eigenvalues -- 0.01556 0.02241 0.02932 0.03188 0.03606 Alpha virt. eigenvalues -- 0.04214 0.04525 0.04958 0.05396 0.06070 Alpha virt. eigenvalues -- 0.06540 0.06827 0.07577 0.08090 0.08942 Alpha virt. eigenvalues -- 0.09597 0.09953 0.10488 0.10718 0.11170 Alpha virt. eigenvalues -- 0.12787 0.13051 0.13261 0.13795 0.14247 Alpha virt. eigenvalues -- 0.14533 0.14685 0.15048 0.15130 0.15926 Alpha virt. eigenvalues -- 0.17075 0.17167 0.17844 0.17980 0.18593 Alpha virt. eigenvalues -- 0.18824 0.19186 0.19874 0.20061 0.20498 Alpha virt. eigenvalues -- 0.20935 0.21359 0.21468 0.21779 0.22192 Alpha virt. eigenvalues -- 0.22427 0.22738 0.23202 0.23816 0.24196 Alpha virt. eigenvalues -- 0.24626 0.25065 0.25487 0.25736 0.26558 Alpha virt. eigenvalues -- 0.27008 0.27047 0.27458 0.28501 0.28825 Alpha virt. eigenvalues -- 0.29383 0.29650 0.30689 0.31125 0.31628 Alpha virt. eigenvalues -- 0.32221 0.32997 0.33706 0.34328 0.34504 Alpha virt. eigenvalues -- 0.35503 0.36681 0.37525 0.38443 0.38959 Alpha virt. eigenvalues -- 0.39387 0.40678 0.41349 0.42204 0.42888 Alpha virt. eigenvalues -- 0.43584 0.44586 0.45350 0.47472 0.48485 Alpha virt. eigenvalues -- 0.49237 0.50484 0.50994 0.51138 0.52123 Alpha virt. eigenvalues -- 0.52506 0.53109 0.54052 0.54136 0.55392 Alpha virt. eigenvalues -- 0.55869 0.56152 0.56759 0.58674 0.59734 Alpha virt. eigenvalues -- 0.59978 0.60208 0.60909 0.61497 0.61845 Alpha virt. eigenvalues -- 0.62541 0.63412 0.63830 0.64508 0.64842 Alpha virt. eigenvalues -- 0.65506 0.66652 0.67289 0.67552 0.68205 Alpha virt. eigenvalues -- 0.68672 0.69783 0.70702 0.71144 0.71518 Alpha virt. eigenvalues -- 0.71950 0.72647 0.73416 0.73610 0.74709 Alpha virt. eigenvalues -- 0.75351 0.76562 0.77209 0.77759 0.78090 Alpha virt. eigenvalues -- 0.79130 0.81093 0.82290 0.83247 0.83819 Alpha virt. eigenvalues -- 0.84838 0.85699 0.86614 0.87334 0.87650 Alpha virt. eigenvalues -- 0.88946 0.90268 0.92436 0.93827 0.95499 Alpha virt. eigenvalues -- 0.96313 0.96573 0.99151 1.00601 1.00899 Alpha virt. eigenvalues -- 1.01976 1.02807 1.03993 1.05322 1.06033 Alpha virt. eigenvalues -- 1.07994 1.08511 1.09377 1.10856 1.11432 Alpha virt. eigenvalues -- 1.12336 1.13181 1.14582 1.16106 1.17054 Alpha virt. eigenvalues -- 1.17220 1.18570 1.18767 1.19717 1.20790 Alpha virt. eigenvalues -- 1.21200 1.22646 1.24936 1.25277 1.26232 Alpha virt. eigenvalues -- 1.28153 1.29541 1.30532 1.32257 1.33631 Alpha virt. eigenvalues -- 1.34264 1.34924 1.36083 1.36771 1.37782 Alpha virt. eigenvalues -- 1.39915 1.40941 1.42351 1.42799 1.43461 Alpha virt. eigenvalues -- 1.43718 1.44743 1.45633 1.48407 1.52758 Alpha virt. eigenvalues -- 1.53393 1.54790 1.55381 1.56516 1.59133 Alpha virt. eigenvalues -- 1.60722 1.61979 1.63817 1.65214 1.66634 Alpha virt. eigenvalues -- 1.68027 1.70027 1.70947 1.71127 1.73933 Alpha virt. eigenvalues -- 1.75814 1.77480 1.78975 1.79866 1.81769 Alpha virt. eigenvalues -- 1.83921 1.85424 1.87283 1.88305 1.89193 Alpha virt. eigenvalues -- 1.90640 1.92522 1.93345 1.95262 1.97000 Alpha virt. eigenvalues -- 1.98649 1.99610 2.03124 2.06877 2.08548 Alpha virt. eigenvalues -- 2.12656 2.16285 2.17221 2.18305 2.19959 Alpha virt. eigenvalues -- 2.22363 2.23244 2.24430 2.25428 2.27785 Alpha virt. eigenvalues -- 2.29250 2.29685 2.31136 2.32619 2.33561 Alpha virt. eigenvalues -- 2.35187 2.35680 2.37246 2.39115 2.39513 Alpha virt. eigenvalues -- 2.41072 2.43770 2.46915 2.49160 2.49893 Alpha virt. eigenvalues -- 2.54401 2.57452 2.60086 2.61650 2.63357 Alpha virt. eigenvalues -- 2.64117 2.64611 2.66221 2.67266 2.69146 Alpha virt. eigenvalues -- 2.72633 2.75266 2.76663 2.77437 2.79297 Alpha virt. eigenvalues -- 2.80733 2.81692 2.82217 2.83914 2.85572 Alpha virt. eigenvalues -- 2.89263 2.91368 2.92040 2.94385 2.96436 Alpha virt. eigenvalues -- 2.97025 2.98003 3.04020 3.04756 3.05580 Alpha virt. eigenvalues -- 3.08116 3.10594 3.12182 3.13606 3.14133 Alpha virt. eigenvalues -- 3.15161 3.18741 3.20735 3.21244 3.24531 Alpha virt. eigenvalues -- 3.26132 3.27662 3.28124 3.29681 3.31060 Alpha virt. eigenvalues -- 3.31743 3.33087 3.34784 3.36212 3.37570 Alpha virt. eigenvalues -- 3.38382 3.39348 3.41289 3.42250 3.43235 Alpha virt. eigenvalues -- 3.44835 3.46577 3.47621 3.49623 3.50612 Alpha virt. eigenvalues -- 3.51793 3.53295 3.54585 3.56906 3.58038 Alpha virt. eigenvalues -- 3.58772 3.59378 3.60310 3.61184 3.61591 Alpha virt. eigenvalues -- 3.63899 3.64987 3.66111 3.69543 3.69807 Alpha virt. eigenvalues -- 3.71930 3.76010 3.76640 3.77486 3.78763 Alpha virt. eigenvalues -- 3.80041 3.81673 3.83852 3.84769 3.87241 Alpha virt. eigenvalues -- 3.91254 3.93934 3.95997 3.96274 3.98507 Alpha virt. eigenvalues -- 4.00688 4.03321 4.06012 4.10957 4.13029 Alpha virt. eigenvalues -- 4.16611 4.17440 4.18387 4.22044 4.23735 Alpha virt. eigenvalues -- 4.24777 4.26435 4.28702 4.41327 4.48544 Alpha virt. eigenvalues -- 4.54779 4.56505 4.69326 4.82983 4.89313 Alpha virt. eigenvalues -- 5.03949 5.08389 5.14175 5.28172 5.33759 Alpha virt. eigenvalues -- 5.49323 5.51818 5.85205 5.90149 5.97777 Alpha virt. eigenvalues -- 6.82487 6.86516 6.93773 6.98473 7.03752 Alpha virt. eigenvalues -- 7.04494 7.06389 7.08379 7.09757 7.19446 Alpha virt. eigenvalues -- 7.22425 7.26236 7.39933 7.45123 7.51941 Alpha virt. eigenvalues -- 23.70674 23.90546 23.92799 23.97682 23.99569 Alpha virt. eigenvalues -- 24.03663 24.08202 24.09276 24.13747 24.17222 Alpha virt. eigenvalues -- 24.20532 49.98422 50.02845 50.05071 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.876543 0.216030 -0.074965 -0.179599 -0.022414 -0.026355 2 O 0.216030 8.423156 0.523416 0.080669 0.061818 -0.070215 3 C -0.074965 0.523416 6.586393 0.019180 0.126460 -0.466611 4 C -0.179599 0.080669 0.019180 8.193270 -0.825561 -1.219949 5 C -0.022414 0.061818 0.126460 -0.825561 8.644511 1.370111 6 C -0.026355 -0.070215 -0.466611 -1.219949 1.370111 8.962962 7 C 0.038847 0.083926 0.406078 -1.182055 -0.632769 -0.133195 8 C 0.109616 -0.739887 -0.694129 -0.440644 -1.077182 0.052330 9 H -0.002181 0.005823 -0.073324 0.030838 -0.007386 0.026472 10 H 0.000288 -0.000777 0.043980 -0.000777 0.032603 0.001658 11 C -0.004434 -0.005381 -0.435663 1.063087 -1.907927 -1.985535 12 C -0.001304 -0.001101 -0.020708 -0.012227 0.091538 -0.615038 13 C -0.000084 -0.000012 -0.004702 0.001411 -0.059545 0.181125 14 C -0.000029 -0.000008 -0.008381 0.038764 0.040725 -0.326913 15 H 0.000000 0.000000 0.000009 0.000009 0.000123 0.000771 16 H -0.000000 0.000000 -0.000080 -0.000083 -0.002399 -0.003895 17 H 0.000001 0.000000 0.000061 0.000391 0.002761 0.002546 18 O -0.000002 0.000000 0.000112 -0.003995 0.006649 0.034518 19 H 0.000001 0.000005 0.002847 -0.011786 -0.000690 0.041069 20 H 0.000001 0.000005 0.003710 0.018328 0.024931 -0.070819 21 O -0.000068 -0.000007 0.000715 -0.006649 0.027960 0.100796 22 H -0.000004 0.000001 -0.001791 0.003744 0.005021 -0.029457 23 H 0.000060 -0.000012 -0.002759 0.061156 0.049612 -0.211848 24 H 0.000726 -0.000577 0.010776 -0.063782 0.395857 -0.033650 25 H -0.003499 -0.008054 -0.133147 0.422965 0.018841 0.039537 26 H 0.404588 -0.054665 0.029008 -0.016871 -0.004854 0.000407 27 H 0.413380 -0.031360 -0.053087 0.035194 0.010381 0.002002 28 H 0.418411 -0.032249 -0.052663 0.023379 0.026320 -0.002891 7 8 9 10 11 12 1 C 0.038847 0.109616 -0.002181 0.000288 -0.004434 -0.001304 2 O 0.083926 -0.739887 0.005823 -0.000777 -0.005381 -0.001101 3 C 0.406078 -0.694129 -0.073324 0.043980 -0.435663 -0.020708 4 C -1.182055 -0.440644 0.030838 -0.000777 1.063087 -0.012227 5 C -0.632769 -1.077182 -0.007386 0.032603 -1.907927 0.091538 6 C -0.133195 0.052330 0.026472 0.001658 -1.985535 -0.615038 7 C 9.170800 -1.838519 -0.115885 0.435114 0.153403 0.120422 8 C -1.838519 9.798414 0.471925 -0.101712 0.484431 0.067547 9 H -0.115885 0.471925 0.570445 -0.005978 0.008530 0.000386 10 H 0.435114 -0.101712 -0.005978 0.549718 -0.045915 -0.012549 11 C 0.153403 0.484431 0.008530 -0.045915 8.332157 -0.529021 12 C 0.120422 0.067547 0.000386 -0.012549 -0.529021 6.542794 13 C -0.026689 0.037420 -0.000029 -0.001473 0.601252 -0.753830 14 C -0.046299 0.023888 0.000007 -0.000379 -0.376638 0.546180 15 H 0.000098 -0.000020 -0.000000 -0.000001 -0.000494 0.004996 16 H 0.002056 0.000107 -0.000000 0.000002 0.016388 -0.005763 17 H -0.001782 -0.000105 0.000000 -0.000000 -0.003909 -0.006721 18 O -0.001219 0.000725 0.000000 0.000151 -0.146602 0.045076 19 H 0.021020 -0.004173 0.000016 0.000569 -0.055372 0.400263 20 H 0.013098 -0.003903 -0.000000 0.000077 -0.091736 0.489493 21 O -0.157053 0.106769 0.000099 -0.002111 0.067416 -0.009217 22 H -0.010504 -0.018320 0.000002 -0.001490 0.080073 0.007684 23 H -0.070331 0.009226 0.000021 -0.000297 0.466011 -0.022969 24 H 0.051567 -0.026045 0.000115 -0.000494 -0.005024 0.001159 25 H -0.016605 0.011746 -0.000395 0.000102 0.005213 0.000058 26 H -0.000053 0.011240 -0.000065 -0.000001 0.000042 -0.000003 27 H -0.007144 0.004824 0.000103 -0.000001 0.000170 -0.000000 28 H 0.002429 -0.009137 0.000095 -0.000002 -0.000490 0.000038 13 14 15 16 17 18 1 C -0.000084 -0.000029 0.000000 -0.000000 0.000001 -0.000002 2 O -0.000012 -0.000008 0.000000 0.000000 0.000000 0.000000 3 C -0.004702 -0.008381 0.000009 -0.000080 0.000061 0.000112 4 C 0.001411 0.038764 0.000009 -0.000083 0.000391 -0.003995 5 C -0.059545 0.040725 0.000123 -0.002399 0.002761 0.006649 6 C 0.181125 -0.326913 0.000771 -0.003895 0.002546 0.034518 7 C -0.026689 -0.046299 0.000098 0.002056 -0.001782 -0.001219 8 C 0.037420 0.023888 -0.000020 0.000107 -0.000105 0.000725 9 H -0.000029 0.000007 -0.000000 -0.000000 0.000000 0.000000 10 H -0.001473 -0.000379 -0.000001 0.000002 -0.000000 0.000151 11 C 0.601252 -0.376638 -0.000494 0.016388 -0.003909 -0.146602 12 C -0.753830 0.546180 0.004996 -0.005763 -0.006721 0.045076 13 C 6.469438 -1.075388 -0.076315 -0.020437 -0.002386 0.349295 14 C -1.075388 6.553049 0.449439 0.377485 0.369683 -0.037812 15 H -0.076315 0.449439 0.512612 -0.023972 -0.021525 0.005837 16 H -0.020437 0.377485 -0.023972 0.548822 -0.028194 0.002385 17 H -0.002386 0.369683 -0.021525 -0.028194 0.541911 0.000174 18 O 0.349295 -0.037812 0.005837 0.002385 0.000174 8.197970 19 H -0.020462 -0.022540 -0.000276 0.001029 0.000374 -0.003837 20 H -0.101993 0.043238 0.000278 -0.000808 0.000498 0.003623 21 O -0.039130 0.039077 0.000107 -0.000179 0.000057 -0.007501 22 H -0.030562 0.004267 0.000023 0.000026 -0.000036 0.023077 23 H 0.000198 0.026957 -0.000002 -0.000023 0.000070 0.002966 24 H -0.001470 0.000389 -0.000001 -0.000002 0.000006 0.000066 25 H -0.000046 -0.000011 -0.000000 0.000000 -0.000000 0.000000 26 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 27 H 0.000005 -0.000000 0.000000 0.000000 0.000000 -0.000000 28 H -0.000009 0.000001 -0.000000 -0.000000 -0.000000 -0.000000 19 20 21 22 23 24 1 C 0.000001 0.000001 -0.000068 -0.000004 0.000060 0.000726 2 O 0.000005 0.000005 -0.000007 0.000001 -0.000012 -0.000577 3 C 0.002847 0.003710 0.000715 -0.001791 -0.002759 0.010776 4 C -0.011786 0.018328 -0.006649 0.003744 0.061156 -0.063782 5 C -0.000690 0.024931 0.027960 0.005021 0.049612 0.395857 6 C 0.041069 -0.070819 0.100796 -0.029457 -0.211848 -0.033650 7 C 0.021020 0.013098 -0.157053 -0.010504 -0.070331 0.051567 8 C -0.004173 -0.003903 0.106769 -0.018320 0.009226 -0.026045 9 H 0.000016 -0.000000 0.000099 0.000002 0.000021 0.000115 10 H 0.000569 0.000077 -0.002111 -0.001490 -0.000297 -0.000494 11 C -0.055372 -0.091736 0.067416 0.080073 0.466011 -0.005024 12 C 0.400263 0.489493 -0.009217 0.007684 -0.022969 0.001159 13 C -0.020462 -0.101993 -0.039130 -0.030562 0.000198 -0.001470 14 C -0.022540 0.043238 0.039077 0.004267 0.026957 0.000389 15 H -0.000276 0.000278 0.000107 0.000023 -0.000002 -0.000001 16 H 0.001029 -0.000808 -0.000179 0.000026 -0.000023 -0.000002 17 H 0.000374 0.000498 0.000057 -0.000036 0.000070 0.000006 18 O -0.003837 0.003623 -0.007501 0.023077 0.002966 0.000066 19 H 0.536764 -0.031771 -0.002959 0.000163 0.006845 0.000050 20 H -0.031771 0.570228 0.011475 -0.000585 -0.000747 0.000652 21 O -0.002959 0.011475 8.102990 0.228879 -0.036651 0.000328 22 H 0.000163 -0.000585 0.228879 0.457617 -0.007703 -0.000080 23 H 0.006845 -0.000747 -0.036651 -0.007703 0.635702 0.004841 24 H 0.000050 0.000652 0.000328 -0.000080 0.004841 0.596227 25 H 0.000002 -0.000003 0.000030 -0.000001 -0.000068 -0.006603 26 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000002 27 H 0.000000 0.000000 0.000000 -0.000000 0.000001 0.000053 28 H -0.000000 -0.000001 -0.000000 0.000000 -0.000001 0.000038 25 26 27 28 1 C -0.003499 0.404588 0.413380 0.418411 2 O -0.008054 -0.054665 -0.031360 -0.032249 3 C -0.133147 0.029008 -0.053087 -0.052663 4 C 0.422965 -0.016871 0.035194 0.023379 5 C 0.018841 -0.004854 0.010381 0.026320 6 C 0.039537 0.000407 0.002002 -0.002891 7 C -0.016605 -0.000053 -0.007144 0.002429 8 C 0.011746 0.011240 0.004824 -0.009137 9 H -0.000395 -0.000065 0.000103 0.000095 10 H 0.000102 -0.000001 -0.000001 -0.000002 11 C 0.005213 0.000042 0.000170 -0.000490 12 C 0.000058 -0.000003 -0.000000 0.000038 13 C -0.000046 -0.000000 0.000005 -0.000009 14 C -0.000011 -0.000000 -0.000000 0.000001 15 H -0.000000 -0.000000 0.000000 -0.000000 16 H 0.000000 0.000000 0.000000 -0.000000 17 H -0.000000 -0.000000 0.000000 -0.000000 18 O 0.000000 0.000000 -0.000000 -0.000000 19 H 0.000002 0.000000 0.000000 -0.000000 20 H -0.000003 0.000000 0.000000 -0.000001 21 O 0.000030 0.000000 0.000000 -0.000000 22 H -0.000001 -0.000000 -0.000000 0.000000 23 H -0.000068 -0.000000 0.000001 -0.000001 24 H -0.006603 -0.000002 0.000053 0.000038 25 H 0.588482 0.000243 -0.001321 -0.001493 26 H 0.000243 0.551485 -0.028009 -0.028593 27 H -0.001321 -0.028009 0.573794 -0.051740 28 H -0.001493 -0.028593 -0.051740 0.577382 Mulliken charges: 1 1 C -0.163556 2 O -0.450545 3 C 0.269264 4 C -0.028409 5 C -0.395496 6 C 0.380068 7 C -0.258756 8 C -0.236436 9 H 0.090365 10 H 0.109694 11 C 0.315969 12 C -0.327182 13 C 0.574419 14 C -0.618750 15 H 0.148301 16 H 0.137533 17 H 0.146128 18 O -0.471657 19 H 0.142850 20 H 0.122731 21 O -0.425175 22 H 0.289957 23 H 0.089743 24 H 0.074882 25 H 0.084028 26 H 0.136102 27 H 0.132755 28 H 0.131174 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.236475 2 O -0.450545 3 C 0.269264 4 C 0.055619 5 C -0.320614 6 C 0.380068 7 C -0.149062 8 C -0.146070 11 C 0.405712 12 C -0.061601 13 C 0.574419 14 C -0.186788 18 O -0.471657 21 O -0.135219 Electronic spatial extent (au): = 4270.2436 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6454 Y= -4.2410 Z= -0.8632 Tot= 4.3759 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.6367 YY= -83.6996 ZZ= -83.3741 XY= 3.1419 XZ= 8.8529 YZ= -3.4974 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9335 YY= -2.1295 ZZ= -1.8040 XY= 3.1419 XZ= 8.8529 YZ= -3.4974 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 63.3000 YYY= -4.4024 ZZZ= -0.0896 XYY= -3.4698 XXY= -53.4946 XXZ= -13.4657 XZZ= -7.4530 YZZ= 0.7032 YYZ= -3.0149 XYZ= -6.0115 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4495.7029 YYYY= -579.6625 ZZZZ= -322.7372 XXXY= -32.2515 XXXZ= 157.0100 YYYX= -7.6902 YYYZ= -10.5913 ZZZX= -8.7143 ZZZY= -2.6353 XXYY= -829.1852 XXZZ= -848.0696 YYZZ= -143.4214 XXYZ= -0.5391 YYXZ= -10.9662 ZZXY= -1.5494 N-N= 8.575857281002D+02 E-N=-3.240504769625D+03 KE= 6.508364938073D+02 B after Tr= -0.141055 -0.433155 0.088384 Rot= 0.999277 0.029513 -0.012286 0.020571 Ang= 4.36 deg. Final structure in terms of initial Z-matrix: C O,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 H,8,B8,7,A7,6,D6,0 H,7,B9,6,A8,5,D7,0 C,6,B10,5,A9,4,D8,0 C,11,B11,6,A10,5,D9,0 C,12,B12,11,A11,6,D10,0 C,13,B13,12,A12,11,D11,0 H,14,B14,13,A13,12,D12,0 H,14,B15,13,A14,12,D13,0 H,14,B16,13,A15,12,D14,0 O,13,B17,12,A16,11,D15,0 H,12,B18,11,A17,6,D16,0 H,12,B19,11,A18,6,D17,0 O,11,B20,12,A19,13,D18,0 H,21,B21,11,A20,12,D19,0 H,11,B22,12,A21,13,D20,0 H,5,B23,4,A22,3,D21,0 H,4,B24,3,A23,8,D22,0 H,1,B25,2,A24,3,D23,0 H,1,B26,2,A25,3,D24,0 H,1,B27,2,A26,3,D25,0 Variables: B1=1.41920316 B2=1.36552617 B3=1.39347156 B4=1.39454485 B5=1.38940822 B6=1.39831461 B7=1.38407397 B8=1.08304396 B9=1.0824403 B10=1.51227199 B11=1.53916754 B12=1.51850883 B13=1.51096121 B14=1.08836778 B15=1.09292549 B16=1.09455784 B17=1.21603687 B18=1.09733266 B19=1.09493353 B20=1.42240152 B21=0.96886636 B22=1.0982446 B23=1.08548837 B24=1.08092369 B25=1.08798575 B26=1.09443485 B27=1.09455686 A1=118.3247446 A2=124.64090238 A3=119.43107912 A4=121.66478265 A5=118.16779048 A6=120.9420722 A7=121.08197956 A8=119.23233169 A9=120.65895407 A10=111.25122578 A11=114.2759652 A12=116.86549197 A13=110.17773627 A14=110.8696521 A15=109.26418391 A16=121.92076206 A17=109.24932125 A18=110.59611219 A19=110.62207094 A20=105.9330674 A21=107.92693781 A22=118.61754706 A23=121.20493069 A24=105.92770367 A25=111.40275046 A26=111.41885868 D1=-0.26392057 D2=179.72475737 D3=0.42354588 D4=-0.73387981 D5=0.47331212 D6=-179.45085121 D7=-178.22782121 D8=177.64386775 D9=-89.53181451 D10=177.67877609 D11=-166.09534339 D12=-169.17188126 D13=-46.77636837 D14=70.81274949 D15=13.99560723 D16=-61.87828114 D17=54.23083023 D18=-60.86648154 D19=58.19699062 D20=58.99006889 D21=-178.97516925 D22=-179.04451533 D23=-179.95710514 D24=-61.19806459 D25=61.27692812 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-311+G(2d,p)\C11H14O3\ESSELMAN\15-Ma y-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C11H14O3 aldol addition pro duct\\0,1\C,0.1576202842,-0.648758533,0.3502010047\O,0.2364667175,0.23 75604147,1.4558047193\C,1.4099556285,0.3034589084,2.1509614622\C,2.547 6487999,-0.4456956187,1.8573891146\C,3.6925101484,-0.2874805699,2.6377 837728\C,3.7276908522,0.5945960533,3.7107042544\C,2.5797117453,1.34348 6617,3.9874543774\C,1.4363250945,1.2030843624,3.2202419447\H,0.5488204 74,1.7883452533,3.4270980531\H,2.5974434776,2.0569219858,4.8013171158\ C,4.9637998405,0.7095381179,4.574295286\C,4.9184619853,-0.2846218629,5 .7484448135\C,6.1546027258,-0.2661647108,6.6301956104\C,6.3243500943,- 1.4188424529,7.592236997\H,7.1280838127,-1.2063338472,8.294658973\H,5. 3936975061,-1.617723649,8.1296550531\H,6.5674148198,-2.3258360866,7.02 97968268\O,6.9728339079,0.631505357,6.5716135382\H,4.0555133912,-0.052 9968531,6.3854758593\H,4.7556844803,-1.3041516899,5.3838328843\O,5.075 6796504,2.0445495362,5.0522633863\H,5.8849981093,2.0696154861,5.584313 5242\H,5.8392332868,0.4649802938,3.9578952868\H,4.5765815081,-0.865252 727,2.3870206039\H,2.5634064266,-1.1383040896,1.027665536\H,-0.8487591 475,-0.539832598,-0.0486079405\H,0.8843466267,-0.3861249966,-0.4248345 31\H,0.3142387582,-1.6872648141,0.6584705024\\Version=ES64L-G16RevC.01 \State=1-A\HF=-653.4657272\RMSD=3.470e-09\RMSF=4.422e-06\Dipole=-0.303 162,-1.6932156,-0.0707702\Quadrupole=-5.2313087,-2.0830395,7.3143482,- 3.9118496,1.9817058,-0.3687684\PG=C01 [X(C11H14O3)]\\@ The archive entry for this job was punched. EDUCATION WITHOUT COMMON SENSE IS A LOAD OF BOOKS ON THE BACK OF AN ASS. Job cpu time: 0 days 10 hours 42 minutes 30.1 seconds. Elapsed time: 0 days 0 hours 40 minutes 29.0 seconds. File lengths (MBytes): RWF= 139 Int= 0 D2E= 0 Chk= 21 Scr= 1 Normal termination of Gaussian 16 at Fri May 15 17:49:44 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/385083/Gau-70316.chk" ------------------------------- C11H14O3 aldol addition product ------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.1576202842,-0.648758533,0.3502010047 O,0,0.2364667175,0.2375604147,1.4558047193 C,0,1.4099556285,0.3034589084,2.1509614622 C,0,2.5476487999,-0.4456956187,1.8573891146 C,0,3.6925101484,-0.2874805699,2.6377837728 C,0,3.7276908522,0.5945960533,3.7107042544 C,0,2.5797117453,1.343486617,3.9874543774 C,0,1.4363250945,1.2030843624,3.2202419447 H,0,0.548820474,1.7883452533,3.4270980531 H,0,2.5974434776,2.0569219858,4.8013171158 C,0,4.9637998405,0.7095381179,4.574295286 C,0,4.9184619853,-0.2846218629,5.7484448135 C,0,6.1546027258,-0.2661647108,6.6301956104 C,0,6.3243500943,-1.4188424529,7.592236997 H,0,7.1280838127,-1.2063338472,8.294658973 H,0,5.3936975061,-1.617723649,8.1296550531 H,0,6.5674148198,-2.3258360866,7.0297968268 O,0,6.9728339079,0.631505357,6.5716135382 H,0,4.0555133912,-0.0529968531,6.3854758593 H,0,4.7556844803,-1.3041516899,5.3838328843 O,0,5.0756796504,2.0445495362,5.0522633863 H,0,5.8849981093,2.0696154861,5.5843135242 H,0,5.8392332868,0.4649802938,3.9578952868 H,0,4.5765815081,-0.865252727,2.3870206039 H,0,2.5634064266,-1.1383040896,1.027665536 H,0,-0.8487591475,-0.539832598,-0.0486079405 H,0,0.8843466267,-0.3861249966,-0.424834531 H,0,0.3142387582,-1.6872648141,0.6584705024 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 calculate D2E/DX2 analytically ! ! R2 R(1,26) 1.088 calculate D2E/DX2 analytically ! ! R3 R(1,27) 1.0944 calculate D2E/DX2 analytically ! ! R4 R(1,28) 1.0946 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3655 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3935 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.3976 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3945 calculate D2E/DX2 analytically ! ! R9 R(4,25) 1.0809 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3894 calculate D2E/DX2 analytically ! ! R11 R(5,24) 1.0855 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3983 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.5123 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3841 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0824 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.083 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.5392 calculate D2E/DX2 analytically ! ! R18 R(11,21) 1.4224 calculate D2E/DX2 analytically ! ! R19 R(11,23) 1.0982 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.5185 calculate D2E/DX2 analytically ! ! R21 R(12,19) 1.0973 calculate D2E/DX2 analytically ! ! R22 R(12,20) 1.0949 calculate D2E/DX2 analytically ! ! R23 R(13,14) 1.511 calculate D2E/DX2 analytically ! ! R24 R(13,18) 1.216 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.0884 calculate D2E/DX2 analytically ! ! R26 R(14,16) 1.0929 calculate D2E/DX2 analytically ! ! R27 R(14,17) 1.0946 calculate D2E/DX2 analytically ! ! R28 R(21,22) 0.9689 calculate D2E/DX2 analytically ! ! A1 A(2,1,26) 105.9277 calculate D2E/DX2 analytically ! ! A2 A(2,1,27) 111.4028 calculate D2E/DX2 analytically ! ! A3 A(2,1,28) 111.4189 calculate D2E/DX2 analytically ! ! A4 A(26,1,27) 109.3056 calculate D2E/DX2 analytically ! ! A5 A(26,1,28) 109.3041 calculate D2E/DX2 analytically ! ! A6 A(27,1,28) 109.3972 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.3247 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 124.6409 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 115.8969 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 119.4609 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 119.4311 calculate D2E/DX2 analytically ! ! A12 A(3,4,25) 121.2049 calculate D2E/DX2 analytically ! ! A13 A(5,4,25) 119.3593 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 121.6648 calculate D2E/DX2 analytically ! ! A15 A(4,5,24) 118.6175 calculate D2E/DX2 analytically ! ! A16 A(6,5,24) 119.715 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 118.1678 calculate D2E/DX2 analytically ! ! A18 A(5,6,11) 120.659 calculate D2E/DX2 analytically ! ! A19 A(7,6,11) 121.1529 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 120.9421 calculate D2E/DX2 analytically ! ! A21 A(6,7,10) 119.2323 calculate D2E/DX2 analytically ! ! A22 A(8,7,10) 119.8129 calculate D2E/DX2 analytically ! ! A23 A(3,8,7) 120.3292 calculate D2E/DX2 analytically ! ! A24 A(3,8,9) 118.5872 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 121.082 calculate D2E/DX2 analytically ! ! A26 A(6,11,12) 111.2512 calculate D2E/DX2 analytically ! ! A27 A(6,11,21) 109.1183 calculate D2E/DX2 analytically ! ! A28 A(6,11,23) 108.3077 calculate D2E/DX2 analytically ! ! A29 A(12,11,21) 110.6221 calculate D2E/DX2 analytically ! ! A30 A(12,11,23) 107.9269 calculate D2E/DX2 analytically ! ! A31 A(21,11,23) 109.5665 calculate D2E/DX2 analytically ! ! A32 A(11,12,13) 114.276 calculate D2E/DX2 analytically ! ! A33 A(11,12,19) 109.2493 calculate D2E/DX2 analytically ! ! A34 A(11,12,20) 110.5961 calculate D2E/DX2 analytically ! ! A35 A(13,12,19) 107.4884 calculate D2E/DX2 analytically ! ! A36 A(13,12,20) 109.008 calculate D2E/DX2 analytically ! ! A37 A(19,12,20) 105.8398 calculate D2E/DX2 analytically ! ! A38 A(12,13,14) 116.8655 calculate D2E/DX2 analytically ! ! A39 A(12,13,18) 121.9208 calculate D2E/DX2 analytically ! ! A40 A(14,13,18) 121.2137 calculate D2E/DX2 analytically ! ! A41 A(13,14,15) 110.1777 calculate D2E/DX2 analytically ! ! A42 A(13,14,16) 110.8697 calculate D2E/DX2 analytically ! ! A43 A(13,14,17) 109.2642 calculate D2E/DX2 analytically ! ! A44 A(15,14,16) 110.3044 calculate D2E/DX2 analytically ! ! A45 A(15,14,17) 109.2347 calculate D2E/DX2 analytically ! ! A46 A(16,14,17) 106.9166 calculate D2E/DX2 analytically ! ! A47 A(11,21,22) 105.9331 calculate D2E/DX2 analytically ! ! D1 D(26,1,2,3) -179.9571 calculate D2E/DX2 analytically ! ! D2 D(27,1,2,3) -61.1981 calculate D2E/DX2 analytically ! ! D3 D(28,1,2,3) 61.2769 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) -0.2639 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,8) 179.3157 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) 179.7248 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,25) 0.5212 calculate D2E/DX2 analytically ! ! D8 D(8,3,4,5) 0.1591 calculate D2E/DX2 analytically ! ! D9 D(8,3,4,25) -179.0445 calculate D2E/DX2 analytically ! ! D10 D(2,3,8,7) 179.9853 calculate D2E/DX2 analytically ! ! D11 D(2,3,8,9) -0.4611 calculate D2E/DX2 analytically ! ! D12 D(4,3,8,7) -0.412 calculate D2E/DX2 analytically ! ! D13 D(4,3,8,9) 179.1416 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,6) 0.4235 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,24) -178.9752 calculate D2E/DX2 analytically ! ! D16 D(25,4,5,6) 179.642 calculate D2E/DX2 analytically ! ! D17 D(25,4,5,24) 0.2433 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) -0.7339 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,11) 177.6439 calculate D2E/DX2 analytically ! ! D20 D(24,5,6,7) 178.6584 calculate D2E/DX2 analytically ! ! D21 D(24,5,6,11) -2.9639 calculate D2E/DX2 analytically ! ! D22 D(5,6,7,8) 0.4733 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,10) -178.2278 calculate D2E/DX2 analytically ! ! D24 D(11,6,7,8) -177.896 calculate D2E/DX2 analytically ! ! D25 D(11,6,7,10) 3.4028 calculate D2E/DX2 analytically ! ! D26 D(5,6,11,12) -89.5318 calculate D2E/DX2 analytically ! ! D27 D(5,6,11,21) 148.14 calculate D2E/DX2 analytically ! ! D28 D(5,6,11,23) 28.9282 calculate D2E/DX2 analytically ! ! D29 D(7,6,11,12) 88.7971 calculate D2E/DX2 analytically ! ! D30 D(7,6,11,21) -33.5311 calculate D2E/DX2 analytically ! ! D31 D(7,6,11,23) -152.743 calculate D2E/DX2 analytically ! ! D32 D(6,7,8,3) 0.0915 calculate D2E/DX2 analytically ! ! D33 D(6,7,8,9) -179.4509 calculate D2E/DX2 analytically ! ! D34 D(10,7,8,3) 178.7851 calculate D2E/DX2 analytically ! ! D35 D(10,7,8,9) -0.7572 calculate D2E/DX2 analytically ! ! D36 D(6,11,12,13) 177.6788 calculate D2E/DX2 analytically ! ! D37 D(6,11,12,19) -61.8783 calculate D2E/DX2 analytically ! ! D38 D(6,11,12,20) 54.2308 calculate D2E/DX2 analytically ! ! D39 D(21,11,12,13) -60.8665 calculate D2E/DX2 analytically ! ! D40 D(21,11,12,19) 59.5765 calculate D2E/DX2 analytically ! ! D41 D(21,11,12,20) 175.6856 calculate D2E/DX2 analytically ! ! D42 D(23,11,12,13) 58.9901 calculate D2E/DX2 analytically ! ! D43 D(23,11,12,19) 179.433 calculate D2E/DX2 analytically ! ! D44 D(23,11,12,20) -64.4579 calculate D2E/DX2 analytically ! ! D45 D(6,11,21,22) -179.0972 calculate D2E/DX2 analytically ! ! D46 D(12,11,21,22) 58.197 calculate D2E/DX2 analytically ! ! D47 D(23,11,21,22) -60.6704 calculate D2E/DX2 analytically ! ! D48 D(11,12,13,14) -166.0953 calculate D2E/DX2 analytically ! ! D49 D(11,12,13,18) 13.9956 calculate D2E/DX2 analytically ! ! D50 D(19,12,13,14) 72.4859 calculate D2E/DX2 analytically ! ! D51 D(19,12,13,18) -107.4232 calculate D2E/DX2 analytically ! ! D52 D(20,12,13,14) -41.7956 calculate D2E/DX2 analytically ! ! D53 D(20,12,13,18) 138.2954 calculate D2E/DX2 analytically ! ! D54 D(12,13,14,15) -169.1719 calculate D2E/DX2 analytically ! ! D55 D(12,13,14,16) -46.7764 calculate D2E/DX2 analytically ! ! D56 D(12,13,14,17) 70.8127 calculate D2E/DX2 analytically ! ! D57 D(18,13,14,15) 10.7379 calculate D2E/DX2 analytically ! ! D58 D(18,13,14,16) 133.1334 calculate D2E/DX2 analytically ! ! D59 D(18,13,14,17) -109.2775 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 0.157620 -0.648759 0.350201 2 8 0 0.236467 0.237560 1.455805 3 6 0 1.409956 0.303459 2.150961 4 6 0 2.547649 -0.445696 1.857389 5 6 0 3.692510 -0.287481 2.637784 6 6 0 3.727691 0.594596 3.710704 7 6 0 2.579712 1.343487 3.987454 8 6 0 1.436325 1.203084 3.220242 9 1 0 0.548820 1.788345 3.427098 10 1 0 2.597443 2.056922 4.801317 11 6 0 4.963800 0.709538 4.574295 12 6 0 4.918462 -0.284622 5.748445 13 6 0 6.154603 -0.266165 6.630196 14 6 0 6.324350 -1.418842 7.592237 15 1 0 7.128084 -1.206334 8.294659 16 1 0 5.393698 -1.617724 8.129655 17 1 0 6.567415 -2.325836 7.029797 18 8 0 6.972834 0.631505 6.571614 19 1 0 4.055513 -0.052997 6.385476 20 1 0 4.755684 -1.304152 5.383833 21 8 0 5.075680 2.044550 5.052263 22 1 0 5.884998 2.069615 5.584314 23 1 0 5.839233 0.464980 3.957895 24 1 0 4.576582 -0.865253 2.387021 25 1 0 2.563406 -1.138304 1.027666 26 1 0 -0.848759 -0.539833 -0.048608 27 1 0 0.884347 -0.386125 -0.424835 28 1 0 0.314239 -1.687265 0.658471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419203 0.000000 3 C 2.391192 1.365526 0.000000 4 C 2.832858 2.443291 1.393472 0.000000 5 C 4.225991 3.690119 2.407542 1.394545 0.000000 6 C 5.058094 4.171414 2.808817 2.430943 1.389408 7 C 4.802622 3.622585 2.413026 2.781974 2.391649 8 C 3.647128 2.342037 1.397634 2.410577 2.766119 9 H 3.944592 2.527547 2.138917 3.383820 3.849007 10 H 5.752033 4.480708 3.392513 3.864232 3.372873 11 C 6.541201 5.682906 4.320562 3.814961 2.521964 12 C 7.206889 6.373422 5.059382 4.559278 3.343528 13 C 8.691865 7.877334 6.549785 5.985151 4.690598 14 C 9.542991 8.801238 7.531605 6.935342 5.723038 15 H 10.583604 9.815760 8.527689 7.937090 6.681893 16 H 9.427370 8.635936 7.436795 6.986771 5.901206 17 H 9.408244 8.815968 7.570707 6.815222 5.631141 18 O 9.316232 8.467900 7.113044 6.554887 5.203852 19 H 7.209233 6.242692 5.005712 4.788678 3.772526 20 H 6.849028 6.183010 4.922375 4.248314 3.115244 21 O 7.317828 6.294260 4.988635 4.774880 3.630597 22 H 8.221213 7.232352 5.910433 5.599523 4.364051 23 H 6.821774 6.140291 4.786397 4.009487 2.630078 24 H 4.870598 4.573834 3.383656 2.138482 1.085488 25 H 2.546845 2.736961 2.161232 1.080924 2.142722 26 H 1.087986 2.011296 3.263593 3.895802 5.282377 27 H 1.094435 2.084595 2.717815 2.824654 4.156338 28 H 1.094557 2.084884 2.718659 2.822591 4.158100 6 7 8 9 10 6 C 0.000000 7 C 1.398315 0.000000 8 C 2.420985 1.384074 0.000000 9 H 3.407446 2.153234 1.083044 0.000000 10 H 2.145995 1.082440 2.139400 2.481425 0.000000 11 C 1.512272 2.535774 3.810528 4.687422 2.732513 12 C 2.518600 3.349862 4.553060 5.364663 3.430307 13 C 3.892845 4.728097 6.004050 6.775370 4.625463 14 C 5.085555 5.886190 7.062693 7.809685 5.810336 15 H 5.984869 6.763230 7.996945 8.714813 6.586272 16 H 5.215080 5.817655 6.907973 7.562287 5.692090 17 H 5.254458 6.214624 7.300279 8.131999 6.319443 18 O 4.326328 5.146292 6.497024 7.245288 4.930497 19 H 2.771506 3.143034 4.296114 4.943626 3.014512 20 H 2.731551 3.700638 4.688870 5.575846 4.036601 21 O 2.391489 2.802706 4.160441 4.816561 2.490940 22 H 3.215598 3.741943 5.111791 5.762593 3.379535 23 H 2.129910 3.375963 4.524879 5.479189 3.708752 24 H 2.145673 3.380445 3.851427 4.934187 4.276087 25 H 3.399588 3.862629 3.399971 4.287320 4.944803 26 H 6.030195 5.620596 4.352557 4.410689 6.491627 27 H 5.113619 5.033300 4.014580 4.436021 6.017960 28 H 5.116119 5.039837 4.021924 4.449741 6.032838 11 12 13 14 15 11 C 0.000000 12 C 1.539168 0.000000 13 C 2.568411 1.518509 0.000000 14 C 3.935616 2.581191 1.510961 0.000000 15 H 4.711241 3.495023 2.145232 1.088368 0.000000 16 H 4.271012 2.770049 2.157329 1.092925 1.790130 17 H 4.220730 2.920182 2.138303 1.094558 1.779750 18 O 2.834006 2.395274 1.216037 2.380363 2.524013 19 H 2.164906 1.097333 2.124030 2.910228 3.796822 20 H 2.180277 1.094934 2.141917 2.711257 3.756429 21 O 1.422402 2.436068 2.998891 4.472776 5.029288 22 H 1.928355 2.550209 2.573407 4.048966 4.429794 23 H 1.098245 2.148439 2.788408 4.122204 4.823064 24 H 2.722880 3.428292 4.566573 5.518644 6.444121 25 H 4.664225 5.344232 6.711606 7.570799 8.581964 26 H 7.531136 8.181185 9.681342 10.517065 11.562195 27 H 6.544747 7.375213 8.807011 9.743386 10.755769 28 H 6.534276 7.005292 8.472950 9.179902 10.245543 16 17 18 19 20 16 H 0.000000 17 H 1.757477 0.000000 18 O 3.159145 3.019961 0.000000 19 H 2.698382 3.448274 3.002324 0.000000 20 H 2.836358 2.652433 3.173853 1.748976 0.000000 21 O 4.794134 5.023563 2.811461 2.686614 3.380257 22 H 4.507395 4.677083 2.055799 2.914508 3.563404 23 H 4.683987 4.213726 2.853823 3.056649 2.517380 24 H 5.849080 5.258526 5.049072 4.113261 3.034072 25 H 7.660199 7.312174 7.301413 5.666604 4.879527 26 H 10.344762 10.406405 10.313907 8.104711 7.842537 27 H 9.748352 9.572422 9.330356 7.519814 7.040643 28 H 9.034619 8.950072 9.202111 7.033247 6.496327 21 22 23 24 25 21 O 0.000000 22 H 0.968866 0.000000 23 H 2.067775 2.285210 0.000000 24 H 3.977382 4.533000 2.414841 0.000000 25 H 5.713096 6.487431 4.678441 2.444438 0.000000 26 H 8.233887 9.158740 7.860723 5.955880 3.627590 27 H 7.312595 8.194330 6.669603 4.665693 2.344093 28 H 7.476842 8.331353 6.785568 4.672382 2.344444 26 27 28 26 H 0.000000 27 H 1.780120 0.000000 28 H 1.780204 1.786488 0.000000 Stoichiometry C11H14O3 Framework group C1[X(C11H14O3)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.017501 -0.925379 0.095388 2 8 0 4.194740 0.039708 -0.541644 3 6 0 2.870167 0.080654 -0.212266 4 6 0 2.256391 -0.766153 0.708582 5 6 0 0.893378 -0.624567 0.967238 6 6 0 0.124656 0.336666 0.322604 7 6 0 0.757544 1.182561 -0.593475 8 6 0 2.110418 1.059649 -0.858589 9 1 0 2.604713 1.719296 -1.561100 10 1 0 0.181156 1.956406 -1.084004 11 6 0 -1.362076 0.435662 0.581048 12 6 0 -2.157635 -0.455079 -0.389882 13 6 0 -3.657786 -0.450562 -0.154519 14 6 0 -4.460034 -1.530818 -0.841867 15 1 0 -5.524217 -1.318089 -0.759378 16 1 0 -4.171657 -1.621270 -1.892174 17 1 0 -4.247291 -2.494776 -0.369022 18 8 0 -4.195399 0.381093 0.551220 19 1 0 -1.984170 -0.114067 -1.418356 20 1 0 -1.793788 -1.487090 -0.351830 21 8 0 -1.766469 1.794020 0.460396 22 1 0 -2.716918 1.806236 0.648012 23 1 0 -1.558984 0.082596 1.602181 24 1 0 0.432284 -1.280073 1.699351 25 1 0 2.820070 -1.522869 1.235879 26 1 0 6.016701 -0.780067 -0.309824 27 1 0 5.041509 -0.776684 1.179409 28 1 0 4.682466 -1.943937 -0.124488 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9947768 0.2682273 0.2552331 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 490 symmetry adapted cartesian basis functions of A symmetry. There are 462 symmetry adapted basis functions of A symmetry. 462 basis functions, 700 primitive gaussians, 490 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 857.5857281002 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 462 RedAO= T EigKep= 1.84D-06 NBF= 462 NBsUse= 461 1.00D-06 EigRej= 8.81D-07 NBFU= 461 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385083/Gau-70316.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) = -653.465727201 A.U. after 1 cycles NFock= 1 Conv=0.31D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 461 NBasis= 462 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 461 NOA= 52 NOB= 52 NVA= 409 NVB= 409 **** Warning!!: The largest alpha MO coefficient is 0.14784957D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 29 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=5778726504. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.44D-14 1.15D-09 XBig12= 1.69D+02 7.21D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.44D-14 1.15D-09 XBig12= 4.57D+01 1.51D+00. 84 vectors produced by pass 2 Test12= 2.44D-14 1.15D-09 XBig12= 4.66D-01 8.09D-02. 84 vectors produced by pass 3 Test12= 2.44D-14 1.15D-09 XBig12= 1.70D-03 2.78D-03. 84 vectors produced by pass 4 Test12= 2.44D-14 1.15D-09 XBig12= 4.70D-06 1.91D-04. 72 vectors produced by pass 5 Test12= 2.44D-14 1.15D-09 XBig12= 7.04D-09 7.86D-06. 27 vectors produced by pass 6 Test12= 2.44D-14 1.15D-09 XBig12= 1.17D-11 4.13D-07. 3 vectors produced by pass 7 Test12= 2.44D-14 1.15D-09 XBig12= 1.59D-14 1.73D-08. InvSVY: IOpt=1 It= 1 EMax= 1.80D-15 Solved reduced A of dimension 522 with 87 vectors. Isotropic polarizability for W= 0.000000 144.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15779 -19.13337 -19.11427 -10.28022 -10.23435 Alpha occ. eigenvalues -- -10.23233 -10.22741 -10.18951 -10.18770 -10.17774 Alpha occ. eigenvalues -- -10.17479 -10.17461 -10.17153 -10.16913 -1.07178 Alpha occ. eigenvalues -- -1.06806 -1.02016 -0.86153 -0.80186 -0.77212 Alpha occ. eigenvalues -- -0.75413 -0.74005 -0.70602 -0.64602 -0.61918 Alpha occ. eigenvalues -- -0.58112 -0.55108 -0.54091 -0.52338 -0.49533 Alpha occ. eigenvalues -- -0.48092 -0.47771 -0.47527 -0.46753 -0.45781 Alpha occ. eigenvalues -- -0.44937 -0.42875 -0.42836 -0.41842 -0.41165 Alpha occ. eigenvalues -- -0.40272 -0.38222 -0.37889 -0.37143 -0.36243 Alpha occ. eigenvalues -- -0.34203 -0.33218 -0.32520 -0.27791 -0.27145 Alpha occ. eigenvalues -- -0.25908 -0.22465 Alpha virt. eigenvalues -- -0.04175 -0.01642 -0.00788 -0.00336 0.00188 Alpha virt. eigenvalues -- 0.01556 0.02241 0.02932 0.03188 0.03606 Alpha virt. eigenvalues -- 0.04214 0.04525 0.04958 0.05396 0.06070 Alpha virt. eigenvalues -- 0.06540 0.06827 0.07577 0.08090 0.08942 Alpha virt. eigenvalues -- 0.09597 0.09953 0.10488 0.10718 0.11170 Alpha virt. eigenvalues -- 0.12787 0.13051 0.13261 0.13795 0.14247 Alpha virt. eigenvalues -- 0.14533 0.14685 0.15048 0.15130 0.15926 Alpha virt. eigenvalues -- 0.17075 0.17167 0.17844 0.17980 0.18593 Alpha virt. eigenvalues -- 0.18824 0.19186 0.19874 0.20061 0.20498 Alpha virt. eigenvalues -- 0.20935 0.21359 0.21468 0.21779 0.22192 Alpha virt. eigenvalues -- 0.22427 0.22738 0.23202 0.23816 0.24196 Alpha virt. eigenvalues -- 0.24626 0.25065 0.25487 0.25736 0.26558 Alpha virt. eigenvalues -- 0.27008 0.27047 0.27458 0.28501 0.28825 Alpha virt. eigenvalues -- 0.29383 0.29650 0.30689 0.31125 0.31628 Alpha virt. eigenvalues -- 0.32221 0.32997 0.33706 0.34328 0.34504 Alpha virt. eigenvalues -- 0.35503 0.36681 0.37525 0.38443 0.38959 Alpha virt. eigenvalues -- 0.39387 0.40678 0.41349 0.42204 0.42888 Alpha virt. eigenvalues -- 0.43584 0.44586 0.45350 0.47472 0.48485 Alpha virt. eigenvalues -- 0.49237 0.50484 0.50994 0.51138 0.52123 Alpha virt. eigenvalues -- 0.52506 0.53109 0.54052 0.54136 0.55392 Alpha virt. eigenvalues -- 0.55869 0.56152 0.56759 0.58674 0.59734 Alpha virt. eigenvalues -- 0.59978 0.60208 0.60909 0.61497 0.61845 Alpha virt. eigenvalues -- 0.62541 0.63412 0.63830 0.64508 0.64842 Alpha virt. eigenvalues -- 0.65506 0.66652 0.67289 0.67552 0.68205 Alpha virt. eigenvalues -- 0.68672 0.69783 0.70702 0.71144 0.71518 Alpha virt. eigenvalues -- 0.71950 0.72647 0.73416 0.73610 0.74709 Alpha virt. eigenvalues -- 0.75351 0.76562 0.77209 0.77759 0.78090 Alpha virt. eigenvalues -- 0.79130 0.81093 0.82290 0.83247 0.83819 Alpha virt. eigenvalues -- 0.84838 0.85699 0.86614 0.87334 0.87650 Alpha virt. eigenvalues -- 0.88946 0.90268 0.92436 0.93827 0.95499 Alpha virt. eigenvalues -- 0.96313 0.96573 0.99151 1.00601 1.00899 Alpha virt. eigenvalues -- 1.01976 1.02807 1.03993 1.05322 1.06033 Alpha virt. eigenvalues -- 1.07994 1.08511 1.09377 1.10856 1.11432 Alpha virt. eigenvalues -- 1.12336 1.13181 1.14582 1.16106 1.17054 Alpha virt. eigenvalues -- 1.17220 1.18570 1.18767 1.19717 1.20790 Alpha virt. eigenvalues -- 1.21200 1.22646 1.24936 1.25277 1.26232 Alpha virt. eigenvalues -- 1.28153 1.29541 1.30532 1.32257 1.33631 Alpha virt. eigenvalues -- 1.34264 1.34924 1.36083 1.36771 1.37782 Alpha virt. eigenvalues -- 1.39915 1.40941 1.42351 1.42799 1.43461 Alpha virt. eigenvalues -- 1.43718 1.44743 1.45633 1.48407 1.52758 Alpha virt. eigenvalues -- 1.53393 1.54790 1.55381 1.56516 1.59133 Alpha virt. eigenvalues -- 1.60722 1.61979 1.63817 1.65214 1.66634 Alpha virt. eigenvalues -- 1.68027 1.70027 1.70947 1.71127 1.73933 Alpha virt. eigenvalues -- 1.75814 1.77480 1.78975 1.79866 1.81769 Alpha virt. eigenvalues -- 1.83921 1.85424 1.87283 1.88305 1.89193 Alpha virt. eigenvalues -- 1.90640 1.92522 1.93345 1.95262 1.97000 Alpha virt. eigenvalues -- 1.98649 1.99610 2.03124 2.06877 2.08548 Alpha virt. eigenvalues -- 2.12656 2.16285 2.17221 2.18305 2.19959 Alpha virt. eigenvalues -- 2.22363 2.23244 2.24430 2.25428 2.27785 Alpha virt. eigenvalues -- 2.29250 2.29685 2.31136 2.32619 2.33561 Alpha virt. eigenvalues -- 2.35187 2.35680 2.37246 2.39115 2.39513 Alpha virt. eigenvalues -- 2.41072 2.43770 2.46915 2.49160 2.49893 Alpha virt. eigenvalues -- 2.54401 2.57452 2.60086 2.61650 2.63357 Alpha virt. eigenvalues -- 2.64117 2.64611 2.66221 2.67266 2.69146 Alpha virt. eigenvalues -- 2.72633 2.75266 2.76663 2.77437 2.79297 Alpha virt. eigenvalues -- 2.80733 2.81692 2.82217 2.83914 2.85572 Alpha virt. eigenvalues -- 2.89263 2.91368 2.92040 2.94385 2.96436 Alpha virt. eigenvalues -- 2.97025 2.98003 3.04020 3.04756 3.05580 Alpha virt. eigenvalues -- 3.08116 3.10594 3.12182 3.13606 3.14133 Alpha virt. eigenvalues -- 3.15161 3.18741 3.20735 3.21244 3.24531 Alpha virt. eigenvalues -- 3.26132 3.27662 3.28124 3.29681 3.31060 Alpha virt. eigenvalues -- 3.31743 3.33087 3.34784 3.36212 3.37570 Alpha virt. eigenvalues -- 3.38382 3.39348 3.41289 3.42250 3.43235 Alpha virt. eigenvalues -- 3.44835 3.46577 3.47621 3.49623 3.50612 Alpha virt. eigenvalues -- 3.51793 3.53295 3.54585 3.56906 3.58038 Alpha virt. eigenvalues -- 3.58772 3.59378 3.60310 3.61184 3.61591 Alpha virt. eigenvalues -- 3.63899 3.64987 3.66111 3.69543 3.69807 Alpha virt. eigenvalues -- 3.71930 3.76010 3.76640 3.77486 3.78763 Alpha virt. eigenvalues -- 3.80041 3.81673 3.83852 3.84769 3.87241 Alpha virt. eigenvalues -- 3.91254 3.93934 3.95997 3.96274 3.98507 Alpha virt. eigenvalues -- 4.00688 4.03321 4.06012 4.10957 4.13029 Alpha virt. eigenvalues -- 4.16611 4.17440 4.18387 4.22044 4.23735 Alpha virt. eigenvalues -- 4.24777 4.26435 4.28702 4.41327 4.48544 Alpha virt. eigenvalues -- 4.54779 4.56505 4.69326 4.82983 4.89313 Alpha virt. eigenvalues -- 5.03949 5.08389 5.14175 5.28172 5.33759 Alpha virt. eigenvalues -- 5.49323 5.51818 5.85205 5.90149 5.97777 Alpha virt. eigenvalues -- 6.82487 6.86516 6.93773 6.98473 7.03752 Alpha virt. eigenvalues -- 7.04494 7.06389 7.08379 7.09757 7.19446 Alpha virt. eigenvalues -- 7.22425 7.26236 7.39933 7.45123 7.51941 Alpha virt. eigenvalues -- 23.70674 23.90546 23.92799 23.97682 23.99569 Alpha virt. eigenvalues -- 24.03663 24.08202 24.09276 24.13747 24.17222 Alpha virt. eigenvalues -- 24.20532 49.98422 50.02845 50.05071 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.876543 0.216031 -0.074965 -0.179599 -0.022414 -0.026355 2 O 0.216031 8.423156 0.523416 0.080669 0.061818 -0.070215 3 C -0.074965 0.523416 6.586393 0.019180 0.126460 -0.466611 4 C -0.179599 0.080669 0.019180 8.193270 -0.825561 -1.219949 5 C -0.022414 0.061818 0.126460 -0.825561 8.644511 1.370111 6 C -0.026355 -0.070215 -0.466611 -1.219949 1.370111 8.962962 7 C 0.038847 0.083926 0.406078 -1.182055 -0.632769 -0.133195 8 C 0.109616 -0.739887 -0.694129 -0.440644 -1.077182 0.052330 9 H -0.002181 0.005823 -0.073324 0.030838 -0.007386 0.026472 10 H 0.000288 -0.000777 0.043980 -0.000777 0.032603 0.001658 11 C -0.004434 -0.005381 -0.435663 1.063087 -1.907927 -1.985536 12 C -0.001304 -0.001101 -0.020708 -0.012227 0.091538 -0.615038 13 C -0.000084 -0.000012 -0.004702 0.001411 -0.059545 0.181125 14 C -0.000029 -0.000008 -0.008381 0.038764 0.040725 -0.326913 15 H 0.000000 0.000000 0.000009 0.000009 0.000123 0.000771 16 H -0.000000 0.000000 -0.000080 -0.000083 -0.002399 -0.003895 17 H 0.000001 0.000000 0.000061 0.000391 0.002761 0.002546 18 O -0.000002 0.000000 0.000112 -0.003995 0.006649 0.034518 19 H 0.000001 0.000005 0.002847 -0.011786 -0.000690 0.041069 20 H 0.000001 0.000005 0.003710 0.018328 0.024931 -0.070819 21 O -0.000068 -0.000007 0.000715 -0.006649 0.027960 0.100796 22 H -0.000004 0.000001 -0.001791 0.003744 0.005021 -0.029457 23 H 0.000060 -0.000012 -0.002759 0.061156 0.049612 -0.211848 24 H 0.000726 -0.000577 0.010776 -0.063782 0.395857 -0.033650 25 H -0.003499 -0.008054 -0.133147 0.422964 0.018841 0.039537 26 H 0.404588 -0.054665 0.029008 -0.016871 -0.004854 0.000407 27 H 0.413380 -0.031360 -0.053087 0.035194 0.010381 0.002002 28 H 0.418411 -0.032249 -0.052663 0.023379 0.026320 -0.002891 7 8 9 10 11 12 1 C 0.038847 0.109616 -0.002181 0.000288 -0.004434 -0.001304 2 O 0.083926 -0.739887 0.005823 -0.000777 -0.005381 -0.001101 3 C 0.406078 -0.694129 -0.073324 0.043980 -0.435663 -0.020708 4 C -1.182055 -0.440644 0.030838 -0.000777 1.063087 -0.012227 5 C -0.632769 -1.077182 -0.007386 0.032603 -1.907927 0.091538 6 C -0.133195 0.052330 0.026472 0.001658 -1.985536 -0.615038 7 C 9.170800 -1.838520 -0.115885 0.435114 0.153403 0.120422 8 C -1.838520 9.798414 0.471925 -0.101712 0.484431 0.067547 9 H -0.115885 0.471925 0.570445 -0.005978 0.008530 0.000386 10 H 0.435114 -0.101712 -0.005978 0.549718 -0.045915 -0.012549 11 C 0.153403 0.484431 0.008530 -0.045915 8.332158 -0.529020 12 C 0.120422 0.067547 0.000386 -0.012549 -0.529020 6.542794 13 C -0.026689 0.037420 -0.000029 -0.001473 0.601252 -0.753830 14 C -0.046299 0.023888 0.000007 -0.000379 -0.376638 0.546180 15 H 0.000098 -0.000020 -0.000000 -0.000001 -0.000494 0.004996 16 H 0.002056 0.000107 -0.000000 0.000002 0.016388 -0.005763 17 H -0.001782 -0.000105 0.000000 -0.000000 -0.003909 -0.006721 18 O -0.001219 0.000725 0.000000 0.000151 -0.146602 0.045076 19 H 0.021020 -0.004173 0.000016 0.000569 -0.055372 0.400263 20 H 0.013098 -0.003903 -0.000000 0.000077 -0.091736 0.489493 21 O -0.157053 0.106769 0.000099 -0.002111 0.067416 -0.009217 22 H -0.010504 -0.018320 0.000002 -0.001490 0.080073 0.007684 23 H -0.070331 0.009226 0.000021 -0.000297 0.466011 -0.022969 24 H 0.051567 -0.026045 0.000115 -0.000494 -0.005024 0.001159 25 H -0.016605 0.011746 -0.000395 0.000102 0.005213 0.000058 26 H -0.000053 0.011240 -0.000065 -0.000001 0.000042 -0.000003 27 H -0.007144 0.004824 0.000103 -0.000001 0.000170 -0.000000 28 H 0.002429 -0.009137 0.000095 -0.000002 -0.000490 0.000038 13 14 15 16 17 18 1 C -0.000084 -0.000029 0.000000 -0.000000 0.000001 -0.000002 2 O -0.000012 -0.000008 0.000000 0.000000 0.000000 0.000000 3 C -0.004702 -0.008381 0.000009 -0.000080 0.000061 0.000112 4 C 0.001411 0.038764 0.000009 -0.000083 0.000391 -0.003995 5 C -0.059545 0.040725 0.000123 -0.002399 0.002761 0.006649 6 C 0.181125 -0.326913 0.000771 -0.003895 0.002546 0.034518 7 C -0.026689 -0.046299 0.000098 0.002056 -0.001782 -0.001219 8 C 0.037420 0.023888 -0.000020 0.000107 -0.000105 0.000725 9 H -0.000029 0.000007 -0.000000 -0.000000 0.000000 0.000000 10 H -0.001473 -0.000379 -0.000001 0.000002 -0.000000 0.000151 11 C 0.601252 -0.376638 -0.000494 0.016388 -0.003909 -0.146602 12 C -0.753830 0.546180 0.004996 -0.005763 -0.006721 0.045076 13 C 6.469437 -1.075389 -0.076315 -0.020437 -0.002386 0.349295 14 C -1.075389 6.553049 0.449439 0.377485 0.369683 -0.037812 15 H -0.076315 0.449439 0.512612 -0.023972 -0.021525 0.005837 16 H -0.020437 0.377485 -0.023972 0.548822 -0.028194 0.002385 17 H -0.002386 0.369683 -0.021525 -0.028194 0.541911 0.000174 18 O 0.349295 -0.037812 0.005837 0.002385 0.000174 8.197971 19 H -0.020462 -0.022540 -0.000276 0.001029 0.000374 -0.003837 20 H -0.101993 0.043238 0.000278 -0.000808 0.000498 0.003623 21 O -0.039130 0.039077 0.000107 -0.000179 0.000057 -0.007501 22 H -0.030562 0.004267 0.000023 0.000026 -0.000036 0.023077 23 H 0.000198 0.026957 -0.000002 -0.000023 0.000070 0.002966 24 H -0.001470 0.000389 -0.000001 -0.000002 0.000006 0.000066 25 H -0.000046 -0.000011 -0.000000 0.000000 -0.000000 0.000000 26 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 27 H 0.000005 -0.000000 0.000000 0.000000 0.000000 -0.000000 28 H -0.000009 0.000001 -0.000000 -0.000000 -0.000000 -0.000000 19 20 21 22 23 24 1 C 0.000001 0.000001 -0.000068 -0.000004 0.000060 0.000726 2 O 0.000005 0.000005 -0.000007 0.000001 -0.000012 -0.000577 3 C 0.002847 0.003710 0.000715 -0.001791 -0.002759 0.010776 4 C -0.011786 0.018328 -0.006649 0.003744 0.061156 -0.063782 5 C -0.000690 0.024931 0.027960 0.005021 0.049612 0.395857 6 C 0.041069 -0.070819 0.100796 -0.029457 -0.211848 -0.033650 7 C 0.021020 0.013098 -0.157053 -0.010504 -0.070331 0.051567 8 C -0.004173 -0.003903 0.106769 -0.018320 0.009226 -0.026045 9 H 0.000016 -0.000000 0.000099 0.000002 0.000021 0.000115 10 H 0.000569 0.000077 -0.002111 -0.001490 -0.000297 -0.000494 11 C -0.055372 -0.091736 0.067416 0.080073 0.466011 -0.005024 12 C 0.400263 0.489493 -0.009217 0.007684 -0.022969 0.001159 13 C -0.020462 -0.101993 -0.039130 -0.030562 0.000198 -0.001470 14 C -0.022540 0.043238 0.039077 0.004267 0.026957 0.000389 15 H -0.000276 0.000278 0.000107 0.000023 -0.000002 -0.000001 16 H 0.001029 -0.000808 -0.000179 0.000026 -0.000023 -0.000002 17 H 0.000374 0.000498 0.000057 -0.000036 0.000070 0.000006 18 O -0.003837 0.003623 -0.007501 0.023077 0.002966 0.000066 19 H 0.536764 -0.031771 -0.002959 0.000163 0.006845 0.000050 20 H -0.031771 0.570228 0.011475 -0.000585 -0.000747 0.000652 21 O -0.002959 0.011475 8.102990 0.228879 -0.036651 0.000328 22 H 0.000163 -0.000585 0.228879 0.457617 -0.007703 -0.000080 23 H 0.006845 -0.000747 -0.036651 -0.007703 0.635703 0.004841 24 H 0.000050 0.000652 0.000328 -0.000080 0.004841 0.596227 25 H 0.000002 -0.000003 0.000030 -0.000001 -0.000068 -0.006603 26 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000002 27 H 0.000000 0.000000 0.000000 -0.000000 0.000001 0.000053 28 H -0.000000 -0.000001 -0.000000 0.000000 -0.000001 0.000038 25 26 27 28 1 C -0.003499 0.404588 0.413380 0.418411 2 O -0.008054 -0.054665 -0.031360 -0.032249 3 C -0.133147 0.029008 -0.053087 -0.052663 4 C 0.422964 -0.016871 0.035194 0.023379 5 C 0.018841 -0.004854 0.010381 0.026320 6 C 0.039537 0.000407 0.002002 -0.002891 7 C -0.016605 -0.000053 -0.007144 0.002429 8 C 0.011746 0.011240 0.004824 -0.009137 9 H -0.000395 -0.000065 0.000103 0.000095 10 H 0.000102 -0.000001 -0.000001 -0.000002 11 C 0.005213 0.000042 0.000170 -0.000490 12 C 0.000058 -0.000003 -0.000000 0.000038 13 C -0.000046 -0.000000 0.000005 -0.000009 14 C -0.000011 -0.000000 -0.000000 0.000001 15 H -0.000000 -0.000000 0.000000 -0.000000 16 H 0.000000 0.000000 0.000000 -0.000000 17 H -0.000000 -0.000000 0.000000 -0.000000 18 O 0.000000 0.000000 -0.000000 -0.000000 19 H 0.000002 0.000000 0.000000 -0.000000 20 H -0.000003 0.000000 0.000000 -0.000001 21 O 0.000030 0.000000 0.000000 -0.000000 22 H -0.000001 -0.000000 -0.000000 0.000000 23 H -0.000068 -0.000000 0.000001 -0.000001 24 H -0.006603 -0.000002 0.000053 0.000038 25 H 0.588482 0.000243 -0.001321 -0.001493 26 H 0.000243 0.551486 -0.028009 -0.028593 27 H -0.001321 -0.028009 0.573794 -0.051740 28 H -0.001493 -0.028593 -0.051740 0.577382 Mulliken charges: 1 1 C -0.163556 2 O -0.450545 3 C 0.269264 4 C -0.028409 5 C -0.395496 6 C 0.380068 7 C -0.258756 8 C -0.236436 9 H 0.090365 10 H 0.109694 11 C 0.315969 12 C -0.327182 13 C 0.574419 14 C -0.618751 15 H 0.148301 16 H 0.137533 17 H 0.146128 18 O -0.471658 19 H 0.142850 20 H 0.122731 21 O -0.425175 22 H 0.289957 23 H 0.089743 24 H 0.074882 25 H 0.084028 26 H 0.136102 27 H 0.132755 28 H 0.131174 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.236475 2 O -0.450545 3 C 0.269264 4 C 0.055619 5 C -0.320614 6 C 0.380068 7 C -0.149062 8 C -0.146070 11 C 0.405712 12 C -0.061601 13 C 0.574419 14 C -0.186788 18 O -0.471658 21 O -0.135219 APT charges: 1 1 C 0.520441 2 O -0.928915 3 C 0.632180 4 C -0.179058 5 C 0.034821 6 C -0.100987 7 C 0.019932 8 C -0.142109 9 H 0.046937 10 H 0.065059 11 C 0.573995 12 C -0.189029 13 C 0.853991 14 C -0.143613 15 H 0.008238 16 H 0.023264 17 H 0.025214 18 O -0.736058 19 H 0.018761 20 H 0.005833 21 O -0.673699 22 H 0.337604 23 H -0.071829 24 H 0.025317 25 H 0.045477 26 H -0.003138 27 H -0.033949 28 H -0.034682 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.448672 2 O -0.928915 3 C 0.632180 4 C -0.133581 5 C 0.060138 6 C -0.100987 7 C 0.084992 8 C -0.095172 11 C 0.502166 12 C -0.164435 13 C 0.853991 14 C -0.086896 18 O -0.736058 21 O -0.336095 Electronic spatial extent (au): = 4270.2436 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6454 Y= -4.2410 Z= -0.8632 Tot= 4.3759 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.6367 YY= -83.6996 ZZ= -83.3741 XY= 3.1419 XZ= 8.8529 YZ= -3.4974 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9334 YY= -2.1295 ZZ= -1.8040 XY= 3.1419 XZ= 8.8529 YZ= -3.4974 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 63.3000 YYY= -4.4025 ZZZ= -0.0896 XYY= -3.4698 XXY= -53.4947 XXZ= -13.4657 XZZ= -7.4530 YZZ= 0.7032 YYZ= -3.0149 XYZ= -6.0115 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4495.7036 YYYY= -579.6626 ZZZZ= -322.7372 XXXY= -32.2514 XXXZ= 157.0101 YYYX= -7.6901 YYYZ= -10.5913 ZZZX= -8.7143 ZZZY= -2.6353 XXYY= -829.1852 XXZZ= -848.0696 YYZZ= -143.4214 XXYZ= -0.5391 YYXZ= -10.9662 ZZXY= -1.5494 N-N= 8.575857281002D+02 E-N=-3.240504767397D+03 KE= 6.508364941455D+02 Exact polarizability: 196.184 -6.091 125.335 -4.430 -8.972 112.833 Approx polarizability: 247.217 -14.406 202.393 -16.396 -24.090 186.729 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 --- -3.7938 -0.0008 -0.0008 0.0004 2.3700 2.5588 Low frequencies --- 26.1938 49.5086 54.4338 Diagonal vibrational polarizability: 39.5587342 66.6915133 45.3945019 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 -- 26.1849 49.5086 54.4337 Red. masses -- 3.5280 4.5681 4.7133 Frc consts -- 0.0014 0.0066 0.0082 IR Inten -- 1.3665 1.5903 1.1412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.11 -0.07 0.07 0.13 0.19 -0.08 -0.15 -0.05 2 8 0.01 0.01 0.06 0.06 0.06 0.10 -0.02 -0.06 0.01 3 6 0.00 0.02 0.03 0.03 -0.00 -0.00 -0.01 0.01 0.02 4 6 -0.05 -0.08 -0.10 -0.01 -0.08 -0.10 -0.03 0.06 0.05 5 6 -0.05 -0.06 -0.11 -0.03 -0.11 -0.16 -0.03 0.11 0.04 6 6 -0.00 0.05 -0.01 -0.00 -0.07 -0.13 -0.00 0.10 0.01 7 6 0.05 0.14 0.12 0.03 -0.01 -0.05 0.03 0.07 -0.00 8 6 0.06 0.13 0.14 0.05 0.02 0.01 0.02 0.02 0.01 9 1 0.10 0.20 0.23 0.08 0.07 0.08 0.05 -0.01 -0.01 10 1 0.09 0.22 0.20 0.05 0.02 -0.03 0.05 0.07 -0.03 11 6 -0.01 0.06 -0.03 0.00 -0.03 -0.10 -0.01 0.10 -0.03 12 6 0.01 -0.03 0.03 -0.07 -0.03 -0.04 0.04 -0.01 0.03 13 6 0.01 -0.04 0.03 -0.05 0.01 0.08 0.05 -0.08 0.05 14 6 0.04 -0.14 0.16 -0.16 0.11 0.06 0.05 0.06 -0.17 15 1 0.03 -0.15 0.12 -0.15 0.13 0.21 0.05 -0.03 -0.02 16 1 0.05 -0.27 0.17 -0.29 0.23 0.01 -0.04 0.38 -0.22 17 1 0.05 -0.07 0.28 -0.13 0.05 -0.09 0.16 -0.07 -0.47 18 8 -0.01 0.03 -0.07 0.04 -0.03 0.21 0.05 -0.23 0.24 19 1 0.01 -0.09 0.01 -0.14 -0.04 -0.06 0.03 -0.08 0.01 20 1 0.03 -0.02 0.10 -0.10 -0.04 -0.06 0.09 0.01 0.11 21 8 -0.02 0.04 -0.14 0.04 -0.02 -0.13 -0.05 0.07 -0.17 22 1 -0.02 0.04 -0.15 0.06 0.02 -0.01 -0.03 0.08 -0.04 23 1 -0.01 0.13 -0.01 0.02 0.00 -0.09 -0.02 0.19 -0.00 24 1 -0.09 -0.14 -0.21 -0.05 -0.16 -0.22 -0.05 0.14 0.06 25 1 -0.09 -0.16 -0.18 -0.03 -0.11 -0.12 -0.06 0.05 0.07 26 1 -0.03 -0.10 -0.03 0.10 0.22 0.31 -0.08 -0.23 -0.09 27 1 -0.06 -0.27 -0.04 -0.08 0.13 0.19 -0.01 -0.18 -0.05 28 1 -0.09 -0.07 -0.22 0.18 0.10 0.15 -0.18 -0.12 -0.06 4 5 6 A A A Frequencies -- 77.8257 96.1625 110.9717 Red. masses -- 2.8249 3.5002 1.1147 Frc consts -- 0.0101 0.0191 0.0081 IR Inten -- 1.6155 4.3781 0.0675 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.08 -0.02 -0.14 -0.17 0.01 0.01 -0.01 2 8 0.00 0.05 -0.01 0.06 0.15 0.16 -0.00 -0.00 -0.01 3 6 0.01 0.02 0.01 0.04 0.08 0.09 -0.00 -0.00 -0.00 4 6 0.03 -0.00 0.01 0.05 0.10 0.11 0.00 -0.01 0.00 5 6 0.03 -0.03 0.03 0.03 0.03 0.04 0.00 -0.01 0.01 6 6 0.01 -0.04 0.05 0.00 -0.06 -0.05 0.00 -0.01 0.01 7 6 -0.02 -0.02 0.05 -0.01 -0.07 -0.07 -0.00 -0.00 0.01 8 6 -0.02 0.01 0.03 0.01 -0.00 0.00 -0.01 -0.00 0.01 9 1 -0.04 0.03 0.03 0.01 -0.02 -0.02 -0.01 0.00 0.01 10 1 -0.04 -0.02 0.07 -0.03 -0.13 -0.15 -0.01 -0.00 0.02 11 6 0.01 -0.03 0.06 -0.00 -0.07 -0.07 0.00 -0.00 0.01 12 6 0.01 -0.18 0.19 -0.05 -0.00 -0.10 0.00 -0.02 0.02 13 6 -0.02 0.01 0.01 -0.04 0.01 -0.01 -0.00 -0.00 0.00 14 6 -0.07 0.12 -0.10 -0.10 0.01 0.06 -0.00 -0.01 0.02 15 1 -0.05 0.29 -0.26 -0.09 0.01 0.16 -0.02 -0.28 0.47 16 1 0.07 0.07 -0.05 -0.20 0.01 0.04 -0.38 0.41 -0.13 17 1 -0.29 0.09 -0.06 -0.06 0.01 0.04 0.43 -0.12 -0.40 18 8 -0.00 0.07 -0.05 0.01 0.03 0.01 -0.01 0.05 -0.05 19 1 0.15 -0.43 0.12 -0.10 0.06 -0.08 0.02 -0.04 0.02 20 1 -0.10 -0.20 0.46 -0.06 -0.01 -0.18 -0.00 -0.02 0.05 21 8 -0.01 -0.06 -0.13 0.02 -0.05 -0.00 0.00 -0.01 -0.01 22 1 -0.00 -0.04 -0.13 0.02 -0.05 0.01 -0.00 -0.01 -0.03 23 1 0.02 0.11 0.11 -0.01 -0.11 -0.09 -0.00 0.01 0.02 24 1 0.06 -0.05 0.03 0.04 0.05 0.07 0.01 -0.01 0.01 25 1 0.06 0.00 -0.01 0.07 0.17 0.19 0.01 -0.01 -0.00 26 1 0.01 0.06 -0.10 -0.04 -0.20 -0.24 0.00 0.02 -0.01 27 1 0.06 -0.01 -0.07 0.13 -0.43 -0.13 0.01 0.02 -0.01 28 1 0.03 0.04 -0.11 -0.22 -0.03 -0.40 0.02 0.01 0.00 7 8 9 A A A Frequencies -- 168.9577 193.5118 209.9877 Red. masses -- 3.4411 4.1068 5.1992 Frc consts -- 0.0579 0.0906 0.1351 IR Inten -- 1.3400 2.7130 6.3503 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.02 -0.11 -0.13 0.15 -0.19 0.00 0.05 2 8 0.04 0.12 0.16 0.07 -0.07 -0.01 -0.10 0.06 0.04 3 6 -0.01 -0.01 -0.04 0.06 0.07 -0.06 -0.11 0.01 -0.03 4 6 -0.03 -0.06 -0.10 0.03 0.10 -0.06 -0.07 -0.02 -0.04 5 6 -0.02 -0.03 -0.08 0.04 0.11 -0.09 -0.04 -0.02 0.03 6 6 -0.00 0.01 -0.04 0.03 0.09 -0.10 -0.02 0.00 0.05 7 6 -0.03 -0.07 -0.12 0.06 0.10 -0.08 -0.10 -0.01 0.00 8 6 -0.03 -0.08 -0.13 0.08 0.10 -0.06 -0.12 -0.01 -0.05 9 1 -0.03 -0.11 -0.15 0.09 0.11 -0.04 -0.13 -0.02 -0.08 10 1 -0.03 -0.09 -0.16 0.08 0.12 -0.09 -0.15 -0.04 0.02 11 6 0.02 0.07 0.08 0.03 -0.06 0.01 0.02 -0.04 0.00 12 6 0.01 0.02 0.15 0.00 -0.12 0.07 0.16 -0.06 -0.08 13 6 0.00 0.00 0.05 -0.01 -0.03 0.01 0.20 0.00 -0.04 14 6 0.13 -0.03 -0.06 -0.08 0.02 0.00 0.04 0.07 0.07 15 1 0.10 -0.12 -0.13 -0.06 0.08 0.04 0.07 0.18 0.16 16 1 0.21 0.06 -0.04 -0.11 0.05 -0.01 -0.06 -0.00 0.05 17 1 0.18 -0.04 -0.10 -0.11 -0.01 -0.04 -0.02 0.07 0.09 18 8 -0.09 -0.01 -0.01 -0.00 0.03 -0.05 0.35 0.06 0.00 19 1 0.06 -0.08 0.13 0.04 -0.25 0.03 0.21 -0.04 -0.07 20 1 0.01 0.03 0.25 -0.04 -0.13 0.19 0.17 -0.06 -0.07 21 8 0.03 0.07 0.07 -0.13 -0.11 0.16 -0.02 -0.06 -0.01 22 1 0.03 0.09 0.06 -0.14 -0.25 0.15 -0.02 -0.12 -0.03 23 1 0.09 0.11 0.11 0.19 -0.15 0.01 -0.05 -0.08 -0.03 24 1 -0.03 -0.02 -0.08 0.03 0.12 -0.08 -0.04 -0.02 0.03 25 1 -0.04 -0.07 -0.10 0.00 0.10 -0.04 -0.05 -0.02 -0.07 26 1 0.03 0.12 0.26 -0.07 -0.34 0.18 -0.10 0.14 0.31 27 1 -0.25 -0.38 0.07 -0.14 0.00 0.13 -0.44 -0.20 0.08 28 1 0.03 0.02 -0.36 -0.26 -0.10 0.26 -0.08 0.02 -0.22 10 11 12 A A A Frequencies -- 241.6179 268.9656 324.3140 Red. masses -- 1.3465 3.2598 3.8585 Frc consts -- 0.0463 0.1389 0.2391 IR Inten -- 0.4067 5.3150 2.2215 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.00 0.02 -0.18 -0.05 0.08 0.03 0.03 -0.03 2 8 -0.02 0.04 0.03 -0.02 -0.02 -0.10 -0.04 -0.01 0.02 3 6 -0.02 0.03 0.01 0.00 0.09 -0.04 -0.04 -0.02 0.03 4 6 -0.01 -0.00 -0.02 0.08 0.09 0.01 -0.06 -0.01 0.03 5 6 -0.01 -0.05 -0.04 0.08 -0.02 0.04 -0.06 0.04 -0.01 6 6 -0.01 -0.04 -0.02 0.03 -0.09 0.02 -0.01 0.05 -0.04 7 6 -0.03 -0.02 -0.01 -0.03 -0.01 0.05 0.01 0.04 -0.04 8 6 -0.03 0.02 -0.01 -0.03 0.10 0.02 0.01 -0.00 0.01 9 1 -0.03 0.03 0.00 -0.09 0.15 0.03 0.06 -0.03 0.02 10 1 -0.05 -0.03 0.00 -0.10 -0.03 0.10 0.04 0.06 -0.05 11 6 0.01 -0.00 0.01 0.03 -0.05 -0.00 0.01 0.08 -0.00 12 6 0.01 0.00 0.02 -0.04 0.01 -0.00 0.03 -0.07 0.03 13 6 0.02 0.01 0.01 -0.05 -0.00 0.01 0.01 -0.14 -0.07 14 6 0.05 -0.00 -0.01 -0.01 -0.03 -0.02 -0.22 -0.05 -0.01 15 1 0.04 -0.03 -0.03 -0.02 -0.07 -0.05 -0.16 0.18 0.14 16 1 0.07 0.01 -0.00 0.03 -0.01 -0.01 -0.40 -0.12 -0.05 17 1 0.06 -0.00 -0.01 0.02 -0.03 -0.02 -0.37 -0.10 -0.03 18 8 0.01 0.01 0.01 -0.08 -0.02 0.01 0.07 -0.10 -0.09 19 1 0.02 -0.01 0.02 -0.07 0.06 0.01 0.11 -0.29 -0.03 20 1 0.01 0.00 0.03 -0.06 0.01 -0.07 0.12 -0.04 0.27 21 8 0.07 0.01 -0.00 0.22 0.01 -0.05 0.21 0.15 0.14 22 1 0.07 0.06 -0.00 0.23 0.18 -0.05 0.20 0.28 0.05 23 1 0.01 0.02 0.01 -0.01 0.00 0.01 0.03 0.06 -0.01 24 1 -0.01 -0.07 -0.06 0.15 -0.04 0.06 -0.11 0.07 -0.02 25 1 0.01 0.03 -0.00 0.13 0.11 -0.02 -0.08 -0.01 0.04 26 1 -0.17 -0.41 -0.37 -0.05 0.04 0.46 0.01 0.10 -0.08 27 1 0.34 0.32 -0.03 -0.57 -0.16 0.11 0.07 0.01 -0.03 28 1 -0.42 0.03 0.45 -0.07 -0.04 -0.14 0.09 0.01 -0.04 13 14 15 A A A Frequencies -- 335.9656 424.7707 429.8120 Red. masses -- 3.8880 3.5187 4.2893 Frc consts -- 0.2586 0.3741 0.4669 IR Inten -- 0.8853 0.7145 2.9453 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.06 -0.02 0.03 -0.01 -0.06 0.06 -0.02 2 8 0.11 0.09 0.05 -0.05 0.03 0.05 -0.08 0.07 0.07 3 6 0.05 -0.03 -0.14 -0.06 -0.08 -0.04 -0.09 -0.13 -0.05 4 6 0.07 -0.05 -0.14 0.00 0.08 0.14 -0.08 -0.19 -0.11 5 6 0.11 -0.01 0.07 -0.04 -0.04 -0.09 0.04 0.20 0.18 6 6 0.04 0.06 0.21 0.04 0.06 -0.00 0.09 0.10 0.01 7 6 0.01 -0.00 0.13 0.08 0.22 0.16 0.05 0.06 -0.07 8 6 -0.03 -0.08 -0.12 -0.03 -0.15 -0.18 0.05 0.03 0.04 9 1 -0.14 -0.09 -0.20 0.00 -0.30 -0.30 0.20 0.08 0.19 10 1 -0.02 0.01 0.18 0.15 0.40 0.36 0.06 0.03 -0.12 11 6 -0.03 0.05 0.08 0.05 -0.06 -0.03 0.11 -0.09 -0.04 12 6 0.02 0.06 -0.04 -0.01 -0.03 -0.02 -0.00 -0.03 -0.03 13 6 -0.01 -0.05 -0.06 -0.02 0.01 0.03 -0.03 0.01 0.05 14 6 -0.16 -0.01 0.02 0.02 0.00 -0.00 0.00 0.01 0.00 15 1 -0.12 0.15 0.14 0.01 -0.04 -0.05 -0.00 -0.00 -0.04 16 1 -0.31 -0.08 -0.02 0.07 0.03 0.01 0.05 0.05 0.01 17 1 -0.25 -0.02 0.03 0.04 0.00 -0.02 -0.00 -0.00 -0.03 18 8 -0.02 -0.07 -0.04 -0.05 0.02 0.01 -0.09 0.01 0.00 19 1 0.01 0.23 0.01 -0.06 -0.01 -0.02 -0.10 0.07 -0.01 20 1 0.10 0.08 -0.19 -0.06 -0.05 -0.06 -0.05 -0.05 -0.16 21 8 -0.06 0.05 -0.05 0.07 -0.08 -0.01 0.10 -0.12 -0.03 22 1 -0.08 0.02 -0.12 0.08 -0.03 0.02 0.10 -0.09 -0.03 23 1 -0.15 0.09 0.06 0.07 -0.09 -0.04 0.15 -0.13 -0.04 24 1 0.20 -0.06 0.08 -0.14 -0.12 -0.22 -0.01 0.44 0.36 25 1 0.09 -0.06 -0.19 0.04 0.22 0.31 -0.11 -0.27 -0.19 26 1 -0.02 -0.28 -0.01 -0.03 0.07 -0.03 -0.10 0.02 -0.13 27 1 0.06 0.03 0.05 0.01 -0.02 -0.01 0.05 0.07 -0.02 28 1 -0.25 0.02 0.15 -0.01 0.03 -0.05 -0.11 0.07 0.03 16 17 18 A A A Frequencies -- 457.8406 466.0982 509.5762 Red. masses -- 2.0629 3.2870 3.5262 Frc consts -- 0.2548 0.4207 0.5395 IR Inten -- 1.7892 2.0606 16.5876 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 -0.02 0.19 -0.09 0.03 -0.07 0.03 -0.00 2 8 -0.05 0.01 -0.03 0.04 -0.10 0.09 0.07 0.09 -0.06 3 6 -0.00 0.01 0.07 -0.02 0.05 -0.08 0.04 -0.10 -0.07 4 6 0.02 -0.02 0.06 -0.07 0.09 -0.09 0.03 -0.04 0.01 5 6 -0.00 -0.05 -0.05 -0.04 0.07 0.00 0.01 0.03 0.05 6 6 0.04 0.00 -0.03 -0.08 0.01 0.02 -0.05 -0.05 -0.04 7 6 0.03 -0.01 -0.05 -0.11 0.04 0.02 0.05 -0.02 0.07 8 6 0.03 -0.01 0.02 -0.08 0.08 -0.05 0.04 -0.07 0.05 9 1 0.08 -0.07 0.00 -0.17 0.15 -0.04 0.06 0.03 0.15 10 1 0.03 -0.03 -0.09 -0.13 0.05 0.06 0.13 0.09 0.14 11 6 0.06 0.02 0.06 -0.05 -0.07 0.06 -0.10 0.04 -0.11 12 6 0.04 0.05 0.06 -0.04 -0.02 0.02 -0.12 -0.07 -0.03 13 6 0.05 -0.12 0.12 0.00 -0.09 0.11 -0.05 -0.12 0.14 14 6 -0.04 0.02 -0.00 0.01 -0.02 -0.03 0.02 -0.08 -0.06 15 1 -0.00 0.24 -0.04 0.01 0.03 -0.17 -0.02 -0.14 -0.34 16 1 -0.01 0.17 -0.01 0.16 0.15 -0.00 0.31 0.19 -0.01 17 1 -0.28 -0.11 -0.18 -0.09 -0.11 -0.17 -0.05 -0.18 -0.26 18 8 -0.02 0.01 -0.08 0.06 0.06 -0.03 0.13 0.12 -0.00 19 1 -0.22 0.51 0.16 -0.24 0.33 0.10 -0.35 -0.12 -0.09 20 1 0.26 0.12 -0.41 0.11 0.03 -0.34 0.03 -0.02 -0.01 21 8 -0.04 -0.01 -0.03 0.10 -0.05 -0.03 -0.03 0.10 0.06 22 1 -0.06 -0.10 -0.11 0.08 0.09 -0.13 -0.04 0.10 -0.02 23 1 0.13 0.07 0.10 -0.06 -0.03 0.07 -0.12 -0.00 -0.12 24 1 -0.06 -0.07 -0.10 0.02 0.07 0.05 0.06 0.12 0.16 25 1 0.00 -0.03 0.05 -0.03 0.11 -0.10 -0.00 0.04 0.15 26 1 -0.05 0.03 0.02 0.12 0.04 -0.09 -0.01 -0.12 0.09 27 1 -0.10 0.04 -0.02 0.30 -0.12 0.03 -0.15 0.05 -0.00 28 1 -0.05 0.03 -0.02 0.28 -0.12 0.03 -0.19 0.07 -0.01 19 20 21 A A A Frequencies -- 555.2006 583.0814 587.9710 Red. masses -- 2.3260 1.0945 3.3701 Frc consts -- 0.4224 0.2192 0.6864 IR Inten -- 29.3218 104.3943 24.8066 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.02 0.01 -0.00 2 8 0.00 -0.01 -0.04 -0.01 -0.01 0.01 0.11 0.07 -0.09 3 6 0.05 0.12 0.16 -0.01 0.01 -0.00 0.08 -0.08 0.02 4 6 -0.01 -0.03 -0.03 0.00 0.00 -0.01 -0.02 -0.01 0.03 5 6 -0.01 0.01 -0.02 0.01 -0.01 0.02 -0.05 0.11 -0.09 6 6 0.03 0.15 0.15 0.01 -0.00 0.01 -0.11 0.06 -0.05 7 6 0.01 -0.00 -0.02 -0.00 -0.00 0.01 -0.03 0.03 -0.03 8 6 0.01 -0.03 -0.02 -0.00 0.01 -0.01 -0.00 -0.10 0.10 9 1 -0.07 -0.32 -0.35 -0.02 0.00 -0.02 0.04 -0.08 0.15 10 1 -0.03 -0.22 -0.32 -0.02 -0.02 0.00 0.13 0.11 -0.09 11 6 -0.02 -0.03 -0.03 0.01 0.01 -0.03 -0.07 -0.06 0.19 12 6 -0.04 -0.05 -0.05 0.01 -0.02 -0.00 -0.03 0.03 0.08 13 6 -0.05 -0.01 0.03 0.01 -0.01 0.02 -0.03 0.05 -0.11 14 6 -0.00 -0.04 -0.03 0.00 -0.00 0.00 -0.03 -0.05 -0.04 15 1 -0.03 -0.14 -0.14 0.01 0.03 -0.00 -0.05 -0.18 0.04 16 1 0.12 0.03 -0.00 0.00 0.02 0.00 -0.11 -0.21 -0.05 17 1 0.04 -0.05 -0.06 -0.03 -0.02 -0.02 0.13 0.07 0.13 18 8 0.03 0.05 0.02 -0.01 0.01 -0.03 0.08 -0.00 0.02 19 1 -0.10 -0.09 -0.07 -0.05 0.01 -0.00 0.12 0.35 0.22 20 1 -0.07 -0.06 -0.02 0.03 -0.01 -0.04 -0.04 0.02 -0.19 21 8 0.05 -0.02 0.01 -0.02 0.01 -0.04 0.06 -0.09 -0.07 22 1 0.04 0.05 -0.02 0.18 0.13 0.96 0.14 0.15 0.30 23 1 -0.09 -0.07 -0.05 0.01 0.03 -0.02 0.01 0.05 0.24 24 1 -0.10 -0.23 -0.29 0.01 -0.03 0.01 -0.08 0.16 -0.06 25 1 -0.13 -0.33 -0.34 0.02 -0.00 -0.03 -0.19 -0.04 0.17 26 1 -0.00 -0.02 0.01 -0.00 0.01 -0.01 0.05 -0.15 0.12 27 1 -0.05 0.04 -0.01 0.02 -0.01 0.00 -0.15 0.04 -0.00 28 1 -0.01 -0.00 0.02 0.02 -0.01 0.00 -0.14 0.05 -0.00 22 23 24 A A A Frequencies -- 612.5889 653.6953 740.4776 Red. masses -- 4.2083 6.8482 3.5402 Frc consts -- 0.9305 1.7242 1.1437 IR Inten -- 1.2784 2.0556 0.0416 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.01 0.03 -0.05 0.04 0.00 0.00 0.00 2 8 -0.14 -0.06 0.09 -0.04 -0.04 0.05 0.01 0.02 0.02 3 6 -0.08 0.02 -0.01 -0.02 -0.07 0.08 -0.05 -0.16 -0.18 4 6 0.07 -0.02 0.01 0.30 -0.18 0.06 0.02 0.09 0.09 5 6 0.10 -0.06 0.02 0.29 0.11 -0.17 -0.03 -0.08 -0.11 6 6 0.11 -0.03 -0.02 0.03 0.06 -0.07 0.05 0.18 0.20 7 6 0.06 0.02 -0.04 -0.29 0.19 -0.08 -0.03 -0.09 -0.12 8 6 0.05 0.08 -0.08 -0.28 -0.09 0.15 0.03 0.08 0.10 9 1 0.12 0.07 -0.03 -0.18 -0.16 0.15 0.11 0.30 0.36 10 1 -0.02 0.02 0.03 -0.26 0.20 -0.11 -0.06 -0.21 -0.28 11 6 0.06 0.04 0.10 0.02 0.01 -0.05 0.01 0.00 0.01 12 6 -0.09 0.05 0.08 0.00 -0.00 -0.04 0.05 -0.03 -0.07 13 6 -0.14 0.04 -0.10 0.00 -0.01 0.03 -0.03 0.01 0.03 14 6 -0.12 -0.18 -0.13 0.00 0.00 0.01 -0.02 -0.03 -0.00 15 1 -0.18 -0.49 -0.21 0.01 0.03 -0.03 -0.04 -0.08 -0.10 16 1 -0.04 -0.27 -0.10 0.04 0.06 0.01 0.07 0.05 0.01 17 1 0.13 -0.06 0.01 -0.04 -0.03 -0.04 -0.02 -0.05 -0.06 18 8 0.17 0.09 0.08 -0.01 0.01 -0.00 -0.03 0.03 0.02 19 1 0.01 0.20 0.14 -0.03 -0.13 -0.09 0.05 -0.08 -0.08 20 1 -0.10 0.04 -0.07 0.00 -0.00 0.07 0.01 -0.04 -0.00 21 8 -0.06 0.02 -0.02 -0.02 0.06 0.00 0.02 -0.01 -0.00 22 1 -0.05 -0.10 0.03 -0.03 -0.00 -0.02 0.02 0.02 0.01 23 1 0.15 0.14 0.15 -0.00 -0.01 -0.07 -0.11 -0.04 -0.02 24 1 0.09 -0.03 0.04 0.21 0.14 -0.19 -0.08 -0.25 -0.29 25 1 0.20 0.06 -0.04 0.23 -0.21 0.08 0.08 0.29 0.33 26 1 -0.09 0.17 -0.13 -0.00 0.01 -0.01 0.00 0.00 0.00 27 1 0.11 -0.03 -0.00 0.08 -0.06 0.03 0.01 -0.02 0.00 28 1 0.11 -0.03 -0.01 0.08 -0.06 0.03 -0.01 0.01 -0.01 25 26 27 A A A Frequencies -- 753.4098 813.6605 818.6205 Red. masses -- 4.0405 1.6021 2.1183 Frc consts -- 1.3513 0.6249 0.8364 IR Inten -- 7.6611 22.4830 1.2950 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.06 0.03 -0.02 0.01 -0.01 -0.03 0.03 -0.01 2 8 0.14 0.06 -0.10 -0.03 -0.03 0.01 -0.05 -0.02 0.04 3 6 -0.01 0.02 0.02 0.03 0.05 0.05 0.03 -0.01 -0.01 4 6 -0.11 -0.03 0.04 -0.02 -0.04 -0.12 0.02 0.11 -0.01 5 6 -0.12 -0.07 0.09 0.00 -0.01 -0.09 0.04 0.11 -0.03 6 6 0.07 -0.02 -0.03 -0.03 0.02 0.02 -0.06 -0.03 -0.02 7 6 -0.12 0.04 0.01 0.02 -0.02 0.04 0.03 -0.08 0.04 8 6 -0.13 0.00 0.02 0.02 -0.02 0.04 0.00 -0.09 0.02 9 1 -0.19 0.01 -0.02 -0.06 -0.16 -0.15 0.00 0.13 0.22 10 1 -0.23 0.01 0.11 0.05 -0.09 -0.09 0.15 0.10 0.17 11 6 0.24 0.07 -0.09 -0.01 0.00 0.02 -0.01 0.01 0.00 12 6 0.13 0.09 -0.01 0.06 0.03 -0.04 0.08 0.13 -0.03 13 6 -0.04 0.03 0.04 -0.01 0.01 0.03 0.01 0.01 0.04 14 6 -0.10 -0.13 -0.06 -0.03 -0.04 0.00 -0.04 -0.09 -0.00 15 1 -0.12 -0.18 -0.17 -0.03 -0.02 -0.09 -0.02 0.05 -0.11 16 1 -0.02 -0.04 -0.05 0.05 0.08 0.01 0.03 0.12 -0.01 17 1 -0.12 -0.16 -0.13 -0.09 -0.10 -0.10 -0.22 -0.22 -0.20 18 8 -0.02 0.07 0.05 -0.02 0.02 0.01 -0.01 0.03 0.02 19 1 0.15 -0.08 -0.06 0.17 -0.07 -0.06 0.29 -0.14 -0.07 20 1 0.07 0.07 0.15 0.04 0.03 0.12 0.01 0.11 0.32 21 8 -0.02 -0.03 -0.00 0.01 -0.03 -0.01 0.01 -0.06 -0.01 22 1 -0.02 -0.35 0.04 0.02 0.01 0.03 0.02 -0.04 0.04 23 1 0.34 0.01 -0.08 -0.07 -0.05 -0.01 -0.03 -0.07 -0.02 24 1 -0.23 0.04 0.12 0.17 0.35 0.34 0.06 -0.15 -0.25 25 1 -0.12 -0.03 0.07 0.12 0.49 0.49 -0.15 -0.28 -0.40 26 1 0.15 -0.21 0.15 -0.03 0.07 -0.01 -0.07 0.08 -0.08 27 1 -0.06 -0.01 0.02 0.00 -0.00 -0.01 0.02 0.01 -0.01 28 1 -0.05 -0.01 0.03 0.02 0.00 -0.02 0.02 0.01 -0.01 28 29 30 A A A Frequencies -- 840.5549 850.1813 873.9706 Red. masses -- 2.0261 2.3645 2.4209 Frc consts -- 0.8434 1.0069 1.0895 IR Inten -- 10.8523 35.3556 13.0943 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.00 -0.02 0.02 -0.01 0.01 -0.00 0.00 2 8 0.01 0.02 0.01 -0.03 -0.01 0.04 0.02 0.02 -0.00 3 6 -0.03 -0.07 -0.08 0.01 -0.05 -0.07 -0.03 -0.05 -0.05 4 6 0.01 -0.00 0.02 -0.02 0.11 -0.05 0.03 -0.03 0.08 5 6 0.00 -0.01 0.01 0.02 0.08 -0.05 -0.00 -0.03 0.05 6 6 0.00 -0.01 -0.01 -0.02 -0.03 -0.04 -0.03 -0.08 -0.08 7 6 0.01 0.05 0.04 0.02 -0.06 0.13 0.01 0.10 -0.02 8 6 0.02 0.08 0.07 -0.02 -0.03 0.15 0.06 0.11 -0.00 9 1 -0.11 -0.36 -0.43 -0.25 -0.33 -0.29 0.03 -0.31 -0.42 10 1 -0.12 -0.32 -0.39 -0.01 -0.31 -0.22 -0.06 -0.08 -0.22 11 6 -0.02 0.00 -0.03 0.11 0.02 -0.06 -0.11 -0.04 0.10 12 6 -0.12 0.16 0.07 0.06 -0.11 0.03 0.16 -0.05 -0.09 13 6 0.05 -0.02 -0.01 -0.02 0.02 -0.01 -0.04 0.02 0.03 14 6 0.04 -0.03 0.00 -0.02 0.03 -0.04 -0.05 -0.01 0.03 15 1 0.09 0.23 0.10 -0.06 -0.19 0.03 -0.09 -0.14 -0.19 16 1 -0.11 0.02 -0.04 -0.05 -0.18 -0.02 0.19 0.17 0.08 17 1 -0.18 -0.11 -0.08 0.20 0.17 0.17 -0.00 -0.07 -0.11 18 8 0.05 -0.02 -0.03 -0.02 0.01 0.02 -0.05 0.03 0.03 19 1 -0.07 -0.13 -0.02 -0.15 0.17 0.08 0.41 0.06 -0.00 20 1 -0.20 0.14 0.30 0.18 -0.07 -0.28 0.20 -0.03 -0.02 21 8 0.01 -0.07 -0.01 -0.01 0.06 0.02 -0.01 0.03 -0.00 22 1 0.02 -0.06 0.03 -0.03 -0.13 -0.04 -0.00 0.21 -0.01 23 1 0.03 -0.06 -0.04 0.22 0.08 -0.02 -0.20 -0.00 0.09 24 1 -0.03 -0.06 -0.05 0.07 -0.03 -0.12 -0.04 -0.02 0.04 25 1 0.02 0.01 0.03 -0.11 -0.01 -0.13 0.01 -0.23 -0.17 26 1 0.01 -0.01 0.01 -0.05 0.07 -0.06 0.02 -0.04 0.02 27 1 0.00 -0.00 0.00 0.03 0.01 -0.01 -0.01 0.00 0.00 28 1 -0.00 0.00 0.00 0.02 0.00 -0.01 -0.01 0.00 0.01 31 32 33 A A A Frequencies -- 941.4140 956.6853 975.5078 Red. masses -- 1.4202 1.9916 1.8973 Frc consts -- 0.7416 1.0739 1.0638 IR Inten -- 0.3800 7.0318 14.5763 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 8 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 6 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.01 0.00 4 6 0.01 0.07 0.07 -0.04 0.02 -0.03 0.01 -0.01 0.01 5 6 -0.03 -0.09 -0.10 0.00 0.04 0.02 0.00 -0.01 -0.00 6 6 0.02 0.03 0.03 0.03 -0.02 -0.02 -0.00 0.01 -0.00 7 6 -0.00 -0.02 -0.01 -0.00 -0.02 0.01 0.00 0.01 0.02 8 6 -0.00 0.00 0.02 -0.01 -0.02 0.04 -0.01 -0.01 -0.02 9 1 -0.03 -0.07 -0.06 -0.05 -0.07 -0.03 0.00 0.09 0.09 10 1 0.02 0.07 0.09 -0.00 0.01 0.06 -0.03 -0.10 -0.11 11 6 0.03 0.02 0.02 0.11 0.01 0.11 -0.02 0.08 -0.04 12 6 -0.04 -0.01 -0.02 -0.09 -0.03 -0.09 0.01 0.08 0.03 13 6 -0.01 -0.01 -0.01 -0.05 -0.02 -0.08 -0.09 -0.11 -0.02 14 6 0.01 0.01 0.02 0.01 0.02 0.13 -0.07 0.13 0.06 15 1 0.01 0.03 -0.01 -0.00 0.06 -0.22 -0.18 -0.38 -0.20 16 1 0.04 0.06 0.02 0.35 0.45 0.17 0.37 0.12 0.18 17 1 -0.01 -0.02 -0.02 -0.06 -0.15 -0.22 0.40 0.26 0.13 18 8 0.01 -0.01 -0.01 0.03 -0.05 -0.03 0.04 -0.05 -0.05 19 1 -0.03 -0.04 -0.03 0.23 -0.04 -0.03 0.02 -0.03 -0.00 20 1 -0.10 -0.03 -0.01 -0.40 -0.14 -0.08 0.36 0.21 0.24 21 8 0.00 -0.00 -0.00 -0.01 0.05 -0.01 0.02 -0.09 0.00 22 1 0.00 -0.04 0.02 -0.01 -0.13 0.03 0.03 -0.08 0.04 23 1 0.02 0.01 0.02 0.21 0.12 0.16 0.01 0.01 -0.04 24 1 0.16 0.53 0.57 -0.06 -0.13 -0.18 0.00 0.01 0.02 25 1 -0.11 -0.34 -0.39 -0.03 0.11 0.09 0.02 -0.01 -0.01 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 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 28 1 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 34 35 36 A A A Frequencies -- 981.3628 1029.5367 1059.8187 Red. masses -- 1.3645 2.6605 6.8541 Frc consts -- 0.7743 1.6615 4.5359 IR Inten -- 0.8411 0.5586 56.2996 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.25 -0.30 0.20 2 8 0.00 0.00 0.00 0.00 -0.00 0.00 -0.22 0.28 -0.19 3 6 -0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.24 0.05 0.03 4 6 0.00 -0.01 -0.01 -0.03 0.15 -0.13 -0.01 0.02 -0.02 5 6 0.01 0.02 0.02 -0.01 -0.13 0.12 0.07 0.05 -0.07 6 6 0.00 0.02 0.02 0.03 -0.01 -0.00 0.02 0.01 -0.01 7 6 -0.03 -0.08 -0.10 -0.04 0.15 -0.12 0.14 -0.09 0.04 8 6 0.02 0.06 0.07 -0.01 -0.14 0.13 -0.01 -0.05 0.05 9 1 -0.11 -0.36 -0.41 0.35 -0.34 0.20 0.22 -0.20 0.09 10 1 0.14 0.48 0.60 0.20 0.24 -0.26 0.31 -0.01 -0.02 11 6 -0.01 0.02 -0.01 -0.01 -0.02 0.00 -0.04 -0.02 -0.00 12 6 -0.00 0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.01 13 6 -0.01 -0.02 0.01 0.00 -0.01 0.01 0.00 0.00 -0.00 14 6 -0.01 0.02 -0.01 -0.00 0.01 -0.01 -0.00 -0.00 0.00 15 1 -0.02 -0.05 0.01 -0.01 -0.03 0.01 -0.00 0.00 -0.00 16 1 0.01 -0.04 0.00 -0.00 -0.02 -0.00 0.00 0.01 0.00 17 1 0.07 0.06 0.05 0.03 0.03 0.02 -0.01 -0.01 -0.01 18 8 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 19 1 -0.05 -0.02 -0.02 -0.01 -0.01 -0.00 0.04 0.03 0.03 20 1 0.07 0.04 0.04 0.03 0.02 0.03 0.04 0.01 0.01 21 8 0.01 -0.03 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 22 1 0.01 -0.01 0.01 -0.00 0.02 -0.00 -0.00 0.10 -0.01 23 1 -0.03 -0.00 -0.02 -0.07 -0.02 -0.01 -0.04 -0.04 -0.01 24 1 -0.02 -0.09 -0.09 0.26 -0.27 0.17 0.10 0.05 -0.05 25 1 0.02 0.05 0.05 0.26 0.26 -0.30 0.14 0.08 -0.12 26 1 -0.00 0.00 -0.00 -0.02 0.02 -0.01 0.19 -0.19 0.11 27 1 0.00 -0.00 -0.00 0.02 -0.01 0.00 0.17 -0.19 0.16 28 1 -0.00 0.00 -0.00 0.02 -0.01 -0.00 0.16 -0.22 0.12 37 38 39 A A A Frequencies -- 1076.2733 1089.6654 1135.9252 Red. masses -- 3.0151 3.4564 1.3638 Frc consts -- 2.0578 2.4180 1.0368 IR Inten -- 7.2930 47.1728 9.3375 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 -0.01 -0.01 0.01 0.02 0.01 -0.01 2 8 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 3 6 -0.01 -0.00 0.00 -0.00 0.02 -0.02 -0.02 -0.02 0.03 4 6 -0.00 -0.00 0.00 0.07 -0.03 0.01 -0.07 0.03 -0.01 5 6 0.01 0.02 0.01 -0.02 -0.04 0.05 0.07 0.02 -0.04 6 6 -0.02 -0.05 -0.04 -0.07 0.03 -0.03 0.00 -0.03 0.02 7 6 0.01 0.02 0.01 0.01 -0.00 0.00 -0.07 0.02 0.01 8 6 0.01 0.00 -0.01 -0.02 -0.01 0.01 0.06 0.01 -0.03 9 1 0.05 -0.01 0.01 -0.12 0.05 -0.01 0.53 -0.22 0.06 10 1 -0.01 -0.06 -0.10 0.18 0.05 -0.12 -0.45 -0.13 0.21 11 6 0.05 0.19 0.22 -0.07 0.30 -0.07 -0.01 0.05 -0.02 12 6 -0.04 -0.02 -0.21 0.00 -0.14 0.02 0.00 -0.02 0.01 13 6 0.03 -0.08 0.13 -0.01 0.10 -0.12 -0.01 0.02 -0.03 14 6 0.02 0.04 -0.10 0.04 -0.07 0.06 0.01 -0.01 0.01 15 1 0.03 -0.06 0.22 0.09 0.24 -0.08 0.02 0.05 -0.02 16 1 -0.20 -0.35 -0.12 0.01 0.25 0.02 0.00 0.05 0.01 17 1 0.10 0.20 0.22 -0.24 -0.25 -0.21 -0.04 -0.04 -0.04 18 8 -0.02 0.04 -0.00 -0.02 0.00 0.04 -0.00 -0.00 0.01 19 1 -0.27 -0.39 -0.36 -0.08 0.18 0.10 -0.07 0.01 0.01 20 1 -0.14 -0.05 0.08 0.14 -0.08 -0.28 0.08 0.01 -0.03 21 8 0.02 -0.08 -0.01 0.05 -0.17 0.05 0.01 -0.02 0.01 22 1 0.02 -0.13 0.04 0.05 -0.04 -0.02 0.01 -0.06 0.01 23 1 -0.08 0.14 0.18 0.04 0.41 0.00 -0.07 0.08 -0.02 24 1 -0.00 -0.07 -0.08 -0.04 -0.06 0.02 0.37 -0.13 0.01 25 1 -0.01 0.00 0.01 0.28 0.04 -0.11 -0.36 -0.07 0.16 26 1 0.01 -0.01 0.01 -0.03 0.04 -0.03 0.06 -0.08 0.05 27 1 0.00 -0.01 0.01 0.04 -0.01 0.01 -0.06 0.01 -0.01 28 1 0.00 -0.00 0.00 0.04 -0.02 -0.00 -0.06 0.03 0.01 40 41 42 A A A Frequencies -- 1171.1536 1181.0473 1195.3485 Red. masses -- 1.2733 2.0711 1.2390 Frc consts -- 1.0290 1.7021 1.0431 IR Inten -- 0.9298 88.6840 48.2001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 -0.10 0.00 -0.01 0.00 0.02 -0.01 0.01 2 8 0.01 0.04 0.05 -0.01 0.01 -0.00 -0.03 0.01 -0.00 3 6 -0.00 0.00 0.00 0.01 -0.01 0.00 0.04 -0.01 -0.00 4 6 0.00 0.00 -0.00 0.01 -0.01 0.01 -0.03 -0.02 0.02 5 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.03 -0.03 0.02 6 6 -0.00 0.00 0.00 -0.05 -0.01 0.01 -0.07 -0.01 0.02 7 6 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.02 0.04 -0.04 8 6 -0.00 -0.00 -0.00 0.01 0.01 -0.01 -0.01 0.03 -0.02 9 1 0.00 0.00 0.01 -0.01 0.02 -0.02 -0.31 0.19 -0.08 10 1 -0.00 0.00 0.00 0.10 0.05 -0.07 0.38 0.18 -0.24 11 6 0.00 0.00 0.00 0.01 0.02 0.00 0.03 -0.01 -0.01 12 6 -0.00 -0.00 -0.00 0.01 0.01 0.04 -0.00 -0.00 0.00 13 6 -0.00 -0.00 0.00 0.23 0.11 0.03 -0.04 -0.02 -0.01 14 6 0.00 0.00 -0.00 -0.14 -0.00 0.03 0.02 -0.00 -0.00 15 1 0.00 0.00 0.00 -0.25 -0.43 -0.36 0.04 0.07 0.05 16 1 -0.00 -0.00 -0.00 0.17 0.00 0.10 -0.02 0.01 -0.01 17 1 -0.00 0.00 0.00 0.14 -0.04 -0.15 -0.02 0.00 0.02 18 8 -0.00 0.00 0.00 -0.02 -0.05 -0.03 0.00 0.01 0.01 19 1 0.00 0.00 -0.00 -0.41 -0.09 -0.07 0.05 0.01 0.01 20 1 0.00 0.00 0.00 -0.41 -0.14 -0.12 0.06 0.02 0.02 21 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.01 -0.00 22 1 0.00 -0.00 0.00 -0.00 0.01 -0.02 0.00 -0.18 0.02 23 1 0.00 0.00 0.00 -0.13 -0.03 -0.04 0.00 -0.00 -0.01 24 1 0.00 -0.00 -0.00 0.12 -0.07 0.02 0.50 -0.26 0.10 25 1 0.00 0.01 0.01 -0.06 -0.04 0.05 -0.40 -0.14 0.24 26 1 0.06 0.18 0.21 -0.00 0.01 -0.01 0.01 -0.00 -0.00 27 1 -0.30 0.57 -0.19 -0.00 0.00 0.00 -0.03 0.01 0.00 28 1 0.37 -0.34 0.45 -0.00 -0.00 0.00 -0.03 0.01 0.00 43 44 45 A A A Frequencies -- 1203.4699 1213.5282 1223.2431 Red. masses -- 1.4749 1.9726 1.4976 Frc consts -- 1.2585 1.7115 1.3203 IR Inten -- 10.7886 17.1840 37.4329 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.06 0.08 -0.02 -0.01 0.02 0.00 0.01 -0.01 2 8 0.01 0.05 -0.04 0.01 0.01 -0.01 0.01 -0.01 0.00 3 6 0.08 0.02 -0.04 0.04 -0.00 -0.01 -0.02 0.02 -0.01 4 6 0.01 -0.02 0.02 -0.08 0.04 -0.01 -0.05 0.00 0.01 5 6 -0.02 -0.02 0.02 0.04 -0.01 0.00 0.05 -0.03 0.01 6 6 -0.04 0.02 0.00 0.22 -0.03 -0.05 0.07 0.05 -0.04 7 6 -0.04 0.01 0.00 0.04 0.01 -0.02 0.00 -0.02 0.01 8 6 0.04 -0.01 -0.01 -0.05 -0.03 0.04 -0.01 -0.02 0.02 9 1 0.14 -0.06 0.01 -0.38 0.14 -0.01 -0.15 0.05 0.00 10 1 -0.13 -0.02 0.05 -0.06 -0.03 0.03 -0.05 -0.04 0.05 11 6 0.01 -0.00 -0.01 -0.06 0.01 0.06 -0.08 0.04 -0.06 12 6 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.02 -0.00 -0.02 13 6 -0.00 -0.01 0.01 -0.00 0.04 -0.05 0.05 -0.03 0.08 14 6 0.00 0.00 -0.01 0.00 -0.02 0.02 -0.02 0.02 -0.03 15 1 0.00 -0.01 0.02 0.01 0.05 -0.07 -0.04 -0.12 0.05 16 1 -0.00 -0.02 -0.00 0.00 0.08 0.01 0.00 -0.12 -0.01 17 1 0.01 0.02 0.02 -0.03 -0.06 -0.06 0.04 0.07 0.05 18 8 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.02 19 1 0.10 0.02 0.02 -0.39 -0.13 -0.10 0.52 0.19 0.14 20 1 -0.05 -0.02 -0.01 0.28 0.09 0.05 -0.37 -0.13 -0.07 21 8 0.00 0.00 -0.00 -0.02 -0.03 -0.00 -0.01 -0.04 0.02 22 1 0.00 -0.04 0.01 -0.01 0.36 -0.04 -0.00 0.42 -0.07 23 1 0.08 0.02 0.01 -0.27 -0.12 -0.02 0.33 0.18 0.07 24 1 -0.01 -0.02 0.02 -0.08 0.05 -0.04 0.19 -0.09 0.05 25 1 -0.11 -0.07 0.10 -0.37 -0.06 0.16 -0.14 -0.03 0.06 26 1 -0.36 0.51 -0.35 -0.09 0.14 -0.10 0.02 -0.03 0.02 27 1 0.41 -0.06 0.07 0.09 -0.01 0.01 -0.02 0.00 -0.01 28 1 0.37 -0.18 -0.06 0.08 -0.04 -0.01 -0.02 0.01 0.01 46 47 48 A A A Frequencies -- 1252.8127 1275.0168 1335.0258 Red. masses -- 1.3623 2.9345 2.2533 Frc consts -- 1.2598 2.8107 2.3662 IR Inten -- 36.0755 237.1272 21.3373 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.01 0.10 -0.05 0.02 0.05 0.00 -0.02 2 8 0.04 -0.01 -0.00 -0.20 0.04 0.02 -0.05 -0.02 0.03 3 6 -0.07 0.03 -0.01 0.26 -0.07 -0.01 0.04 0.17 -0.16 4 6 -0.02 -0.03 0.03 0.10 0.03 -0.05 -0.03 -0.03 0.04 5 6 0.02 -0.02 0.01 -0.10 -0.03 0.05 0.10 -0.07 0.04 6 6 -0.07 0.07 -0.04 -0.03 0.01 0.01 -0.01 0.04 -0.04 7 6 -0.02 -0.04 0.03 -0.03 0.05 -0.03 -0.11 -0.04 0.06 8 6 0.02 -0.00 -0.00 0.04 -0.00 -0.01 0.06 -0.04 0.02 9 1 0.05 -0.02 0.00 -0.09 0.08 -0.04 0.31 -0.18 0.07 10 1 0.05 -0.01 0.01 -0.45 -0.11 0.20 0.36 0.14 -0.20 11 6 0.01 -0.01 0.05 0.00 0.01 0.01 0.01 0.01 0.01 12 6 0.01 -0.00 -0.02 -0.01 -0.00 -0.02 0.02 0.01 0.01 13 6 -0.01 0.03 -0.03 0.00 0.01 -0.00 -0.02 -0.01 -0.00 14 6 0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 15 1 0.01 0.03 -0.04 0.00 0.00 -0.01 0.01 0.03 0.02 16 1 -0.01 0.04 0.01 -0.00 0.00 -0.00 0.01 0.03 -0.00 17 1 -0.01 -0.03 -0.03 -0.00 -0.01 -0.01 0.01 0.01 0.03 18 8 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 19 1 -0.30 -0.15 -0.12 -0.04 -0.05 -0.04 -0.03 -0.00 0.00 20 1 0.23 0.08 0.07 0.10 0.04 0.02 -0.10 -0.04 -0.04 21 8 -0.02 0.00 -0.02 -0.02 -0.01 -0.01 0.00 0.00 -0.00 22 1 -0.01 0.38 -0.06 -0.01 0.34 -0.05 0.00 0.00 0.00 23 1 0.60 -0.38 0.04 0.47 -0.14 0.05 -0.15 -0.13 -0.07 24 1 0.25 -0.15 0.05 -0.13 -0.02 0.05 -0.49 0.21 -0.06 25 1 0.13 0.02 -0.05 -0.05 -0.03 0.05 -0.30 -0.14 0.20 26 1 0.00 -0.02 0.02 0.09 -0.06 0.03 0.08 -0.06 0.04 27 1 0.04 -0.01 -0.00 -0.27 0.07 -0.01 -0.15 0.02 -0.02 28 1 0.04 -0.01 -0.00 -0.27 0.09 0.01 -0.14 0.06 0.03 49 50 51 A A A Frequencies -- 1339.5032 1351.3994 1368.2456 Red. masses -- 1.5644 1.7984 1.2984 Frc consts -- 1.6539 1.9351 1.4322 IR Inten -- 45.0474 33.5717 17.1955 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 2 8 -0.00 -0.00 0.00 -0.03 0.01 -0.00 -0.01 0.00 0.00 3 6 0.00 0.02 -0.02 0.03 0.02 -0.02 0.00 0.01 -0.01 4 6 -0.01 -0.00 0.00 -0.08 -0.04 0.05 -0.01 -0.01 0.01 5 6 0.02 -0.01 0.00 0.04 -0.03 0.02 0.00 -0.01 0.00 6 6 0.02 0.01 0.01 -0.01 0.13 -0.12 -0.00 0.02 -0.00 7 6 -0.01 -0.01 0.00 -0.04 -0.01 0.02 -0.01 -0.00 0.00 8 6 0.00 -0.01 0.01 0.11 -0.07 0.03 0.02 -0.01 0.00 9 1 0.02 -0.02 0.01 -0.38 0.20 -0.06 -0.02 0.01 -0.01 10 1 0.05 0.02 -0.02 -0.36 -0.13 0.19 0.02 0.01 -0.00 11 6 -0.04 -0.06 0.00 -0.01 -0.02 0.03 -0.04 -0.09 -0.02 12 6 -0.14 -0.04 -0.06 0.00 0.00 0.01 0.09 0.06 -0.00 13 6 0.11 0.05 0.01 0.00 -0.00 -0.00 -0.04 -0.00 -0.01 14 6 -0.01 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.02 -0.00 15 1 -0.05 -0.13 -0.12 -0.00 0.00 -0.00 0.02 0.09 0.01 16 1 -0.05 -0.15 0.01 0.00 -0.00 0.00 0.02 0.11 -0.01 17 1 -0.04 -0.09 -0.16 0.00 -0.00 -0.00 0.04 0.04 0.09 18 8 -0.03 0.00 0.01 -0.00 0.00 0.00 0.01 -0.00 -0.00 19 1 0.19 0.03 0.02 -0.00 0.02 0.02 -0.35 -0.23 -0.18 20 1 0.61 0.24 0.20 -0.02 -0.01 0.01 -0.12 -0.02 -0.05 21 8 0.02 0.02 -0.00 0.02 0.02 -0.01 -0.00 -0.01 0.02 22 1 0.01 -0.33 0.03 0.02 -0.37 0.06 -0.00 0.02 -0.01 23 1 0.23 0.35 0.19 -0.39 -0.03 -0.05 0.17 0.77 0.30 24 1 -0.10 0.06 -0.01 0.25 -0.14 0.06 0.01 0.00 0.01 25 1 -0.06 -0.02 0.03 0.35 0.11 -0.20 0.02 0.00 -0.01 26 1 0.01 -0.01 0.00 0.03 -0.05 0.03 0.01 -0.01 0.00 27 1 -0.02 0.00 -0.00 -0.02 0.01 -0.00 -0.01 -0.00 -0.00 28 1 -0.01 0.01 0.00 -0.02 0.01 -0.01 -0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1390.2603 1428.7068 1443.5547 Red. masses -- 1.3557 1.1970 1.5183 Frc consts -- 1.5439 1.4396 1.8641 IR Inten -- 46.9034 39.9633 57.7475 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 -0.01 0.01 2 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 3 6 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.02 -0.03 0.02 4 6 -0.00 0.00 -0.00 0.02 0.01 -0.01 -0.05 -0.01 0.02 5 6 0.00 -0.00 -0.00 -0.01 -0.01 0.01 0.03 0.01 -0.02 6 6 0.00 -0.00 0.00 0.02 0.01 -0.01 -0.04 -0.03 0.02 7 6 0.00 0.00 -0.00 0.02 -0.00 -0.01 -0.06 0.01 0.01 8 6 -0.00 0.00 0.00 -0.02 -0.00 0.01 0.06 0.00 -0.02 9 1 0.00 -0.00 0.00 0.02 -0.02 0.02 -0.04 0.06 -0.04 10 1 -0.00 -0.00 0.00 -0.04 -0.02 0.03 0.10 0.07 -0.09 11 6 -0.00 0.00 0.00 -0.08 0.01 0.01 0.14 -0.02 -0.02 12 6 -0.04 -0.02 -0.01 0.06 -0.03 -0.05 -0.03 -0.03 -0.04 13 6 0.06 0.03 0.02 -0.01 0.00 -0.00 -0.00 0.02 0.00 14 6 -0.09 -0.11 -0.06 0.00 -0.00 -0.00 -0.00 -0.00 0.00 15 1 0.05 0.44 0.17 0.01 0.02 0.05 0.01 0.04 0.03 16 1 0.31 0.49 0.00 0.04 -0.01 0.01 0.04 -0.05 0.02 17 1 0.37 0.24 0.43 -0.01 -0.01 -0.01 0.03 -0.02 -0.05 18 8 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 19 1 0.08 0.02 0.02 -0.33 0.54 0.09 -0.09 0.39 0.10 20 1 0.10 0.04 0.03 -0.25 -0.10 0.58 0.06 0.03 0.47 21 8 0.00 0.00 -0.00 0.02 0.02 -0.01 -0.04 -0.03 0.02 22 1 -0.00 -0.04 0.00 0.01 -0.30 0.04 -0.03 0.55 -0.08 23 1 0.02 -0.05 -0.01 0.21 -0.10 0.03 -0.30 0.27 -0.02 24 1 -0.01 0.00 -0.00 -0.02 -0.00 0.01 -0.01 0.03 -0.03 25 1 -0.01 0.00 0.00 -0.07 -0.02 0.04 0.17 0.07 -0.11 26 1 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.01 0.01 27 1 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.02 0.04 -0.00 28 1 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.01 0.00 -0.04 55 56 57 A A A Frequencies -- 1454.0277 1463.6320 1475.5154 Red. masses -- 2.4531 1.0613 1.1780 Frc consts -- 3.0557 1.3395 1.5110 IR Inten -- 1.5805 17.2282 5.9284 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 0.00 -0.00 0.00 0.06 -0.06 0.04 2 8 -0.01 0.03 -0.02 0.00 -0.00 0.00 0.03 -0.02 0.01 3 6 0.02 -0.10 0.08 -0.00 0.00 -0.00 -0.01 -0.01 0.01 4 6 -0.14 0.04 0.00 0.00 -0.00 0.00 -0.04 -0.01 0.02 5 6 0.14 -0.00 -0.04 -0.01 0.00 0.00 0.01 0.01 -0.01 6 6 0.01 -0.10 0.10 -0.00 0.00 -0.00 0.02 -0.00 -0.00 7 6 -0.13 0.04 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 8 6 0.14 -0.00 -0.04 -0.00 0.00 0.00 -0.02 0.02 -0.01 9 1 -0.26 0.22 -0.12 0.01 -0.01 0.00 0.06 -0.03 0.01 10 1 0.16 0.17 -0.17 -0.00 -0.01 0.01 0.07 0.01 -0.03 11 6 -0.09 0.05 -0.02 0.01 -0.00 0.00 -0.01 0.00 0.00 12 6 0.03 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 13 6 -0.00 -0.00 -0.00 0.01 0.02 0.01 0.00 -0.00 -0.00 14 6 0.01 0.00 -0.00 0.05 -0.01 -0.01 -0.00 0.00 -0.00 15 1 -0.01 -0.06 -0.00 -0.06 -0.45 -0.09 0.00 0.00 0.01 16 1 -0.03 0.06 -0.02 -0.25 0.49 -0.12 0.01 -0.01 0.00 17 1 -0.06 0.02 0.06 -0.46 0.13 0.47 -0.00 -0.00 -0.01 18 8 -0.00 0.00 0.00 0.01 -0.02 -0.02 -0.00 0.00 0.00 19 1 -0.00 -0.08 -0.03 0.00 0.05 0.02 0.00 -0.01 -0.00 20 1 -0.08 -0.04 -0.13 0.04 0.02 0.06 -0.01 -0.00 -0.02 21 8 0.02 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 22 1 0.01 -0.20 0.03 -0.00 0.02 -0.01 0.00 -0.03 0.00 23 1 0.45 -0.21 0.01 -0.04 0.01 -0.00 0.02 -0.01 0.00 24 1 -0.34 0.25 -0.13 0.02 -0.01 0.00 0.07 -0.01 -0.01 25 1 0.18 0.16 -0.19 0.00 -0.00 0.00 0.13 0.05 -0.08 26 1 0.01 -0.06 0.05 -0.00 0.01 -0.01 -0.18 0.43 -0.35 27 1 0.10 0.04 0.00 -0.01 0.00 -0.00 -0.36 0.41 -0.03 28 1 0.08 -0.02 -0.07 -0.01 0.00 -0.00 -0.43 0.18 -0.29 58 59 60 A A A Frequencies -- 1476.7671 1493.7030 1505.1237 Red. masses -- 1.0526 1.0460 1.0550 Frc consts -- 1.3525 1.3751 1.4081 IR Inten -- 11.0835 8.5920 31.0408 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.01 -0.04 -0.04 0.04 0.02 -0.03 2 8 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.02 0.01 -0.01 3 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 4 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 5 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 6 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 7 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 8 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.02 -0.00 -0.00 9 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.04 0.02 -0.01 10 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 11 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 12 6 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 13 6 0.01 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.02 0.02 -0.05 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 1 -0.02 -0.26 0.66 0.00 0.00 0.00 -0.00 -0.00 0.00 16 1 0.56 -0.04 0.13 0.00 -0.00 0.00 0.00 0.00 0.00 17 1 -0.37 -0.09 -0.07 0.00 -0.00 -0.00 -0.00 0.00 0.00 18 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 19 1 -0.04 -0.05 -0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 20 1 0.04 0.01 -0.04 0.00 0.00 -0.00 0.00 0.00 0.00 21 8 -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 0.01 -0.00 23 1 0.00 0.01 0.01 0.00 0.00 0.00 0.01 -0.00 -0.00 24 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 25 1 -0.00 -0.00 0.00 -0.00 -0.02 -0.02 0.04 0.02 -0.03 26 1 0.00 -0.01 0.01 0.14 0.48 0.52 -0.11 0.29 -0.24 27 1 0.01 -0.01 0.00 0.48 -0.01 -0.03 -0.32 -0.56 0.08 28 1 0.01 -0.00 0.00 -0.46 0.10 0.13 -0.17 -0.07 0.62 61 62 63 A A A Frequencies -- 1548.1088 1616.2721 1652.8804 Red. masses -- 2.4798 6.3190 5.6999 Frc consts -- 3.5016 9.7259 9.1749 IR Inten -- 122.6280 13.2905 54.4204 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.01 0.01 0.01 -0.01 -0.02 0.01 -0.01 2 8 -0.04 0.01 0.00 -0.02 -0.02 0.03 -0.01 0.01 -0.00 3 6 0.17 -0.04 -0.02 0.04 0.27 -0.25 0.18 -0.06 0.01 4 6 -0.09 -0.05 0.07 -0.13 -0.17 0.18 -0.23 0.00 0.06 5 6 -0.08 0.07 -0.04 -0.08 0.16 -0.12 0.30 -0.12 0.03 6 6 0.15 0.00 -0.04 -0.00 -0.25 0.22 -0.22 0.07 -0.01 7 6 -0.08 -0.07 0.08 0.14 0.15 -0.16 0.27 0.01 -0.08 8 6 -0.11 0.09 -0.05 0.02 -0.15 0.12 -0.29 0.10 -0.01 9 1 0.41 -0.17 0.03 -0.18 -0.05 0.09 0.28 -0.21 0.10 10 1 0.40 0.10 -0.18 -0.34 -0.03 0.10 -0.25 -0.19 0.22 11 6 -0.05 0.00 0.01 -0.01 0.03 -0.03 0.03 -0.01 -0.00 12 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 13 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 14 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 15 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 16 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 1 0.01 -0.01 -0.00 0.00 0.01 0.00 -0.01 -0.01 -0.00 20 1 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.00 0.00 0.00 21 8 0.01 0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 22 1 0.00 -0.08 0.01 -0.01 0.06 -0.01 0.00 0.02 0.00 23 1 -0.01 -0.03 0.00 0.22 -0.04 -0.00 -0.03 0.04 0.01 24 1 0.38 -0.15 0.04 0.31 -0.02 -0.06 -0.38 0.21 -0.09 25 1 0.40 0.10 -0.20 0.41 0.00 -0.12 0.17 0.14 -0.18 26 1 0.03 -0.10 0.08 0.05 -0.08 0.05 0.00 -0.04 0.03 27 1 0.09 -0.16 0.01 0.01 -0.01 -0.01 0.05 -0.07 0.00 28 1 0.11 -0.06 0.12 0.01 0.00 0.00 0.06 -0.03 0.06 64 65 66 A A A Frequencies -- 1754.8325 2978.3884 3003.4162 Red. masses -- 9.5427 1.0830 1.0346 Frc consts -- 17.3138 5.6605 5.4984 IR Inten -- 172.1660 28.7920 56.5148 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 0.04 -0.03 2 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 4 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 5 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 6 6 0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 7 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 8 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 9 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 11 6 -0.03 0.03 0.01 0.02 0.02 -0.08 0.00 0.00 -0.00 12 6 0.01 -0.04 -0.02 -0.00 -0.01 0.01 0.00 -0.00 -0.00 13 6 -0.31 0.48 0.41 0.00 -0.00 -0.00 0.00 -0.00 -0.00 14 6 0.01 -0.03 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 0.00 15 1 0.06 0.23 0.14 0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 1 -0.02 -0.23 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.03 -0.08 -0.16 0.00 0.00 -0.00 -0.00 0.00 -0.00 18 8 0.20 -0.31 -0.26 -0.00 0.00 0.00 -0.00 0.00 0.00 19 1 0.13 -0.08 -0.00 0.03 0.06 -0.16 -0.00 -0.00 0.00 20 1 0.22 0.05 -0.13 -0.01 0.01 -0.00 -0.00 0.00 -0.00 21 8 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 22 1 0.03 -0.19 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 23 1 -0.01 -0.07 0.00 -0.18 -0.30 0.92 -0.00 -0.00 0.01 24 1 0.01 -0.00 0.00 0.01 0.01 -0.01 -0.00 0.00 -0.00 25 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.02 -0.01 26 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.27 0.04 -0.11 27 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.11 0.66 28 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.22 -0.63 -0.15 67 68 69 A A A Frequencies -- 3014.7277 3028.9799 3053.3922 Red. masses -- 1.0616 1.0395 1.0963 Frc consts -- 5.6848 5.6193 6.0222 IR Inten -- 7.5657 3.1617 8.7151 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 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 3 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 4 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 5 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 6 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 7 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 8 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 9 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 11 6 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.01 12 6 0.02 -0.02 -0.06 0.00 0.00 -0.02 0.02 -0.08 0.04 13 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 14 6 0.00 0.01 0.00 -0.01 -0.05 -0.02 -0.00 0.00 -0.01 15 1 -0.08 0.02 0.01 0.38 -0.09 -0.03 0.04 -0.01 -0.01 16 1 0.04 -0.01 -0.14 -0.14 0.03 0.52 -0.03 0.01 0.10 17 1 0.03 -0.14 0.07 -0.14 0.62 -0.31 0.01 -0.02 0.01 18 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 19 1 -0.13 -0.27 0.77 -0.03 -0.07 0.20 0.09 0.13 -0.44 20 1 -0.16 0.46 -0.03 -0.02 0.06 -0.01 -0.29 0.82 -0.03 21 8 -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 -0.03 -0.04 0.13 -0.01 -0.01 0.03 0.02 0.03 -0.09 24 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 25 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 26 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 70 71 72 A A A Frequencies -- 3059.3469 3083.3471 3128.8896 Red. masses -- 1.1061 1.0974 1.0990 Frc consts -- 6.0997 6.1468 6.3390 IR Inten -- 36.1061 6.9023 22.5199 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 -0.07 -0.00 -0.00 0.00 -0.08 -0.02 0.04 2 8 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 3 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 5 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 6 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 7 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 8 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 9 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 10 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 11 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 12 6 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 13 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 14 6 -0.00 -0.00 -0.00 -0.00 0.04 -0.08 -0.00 0.00 0.00 15 1 0.00 -0.00 -0.00 0.13 -0.02 -0.03 0.00 -0.00 -0.00 16 1 -0.00 0.00 0.00 -0.20 0.07 0.71 0.00 -0.00 -0.00 17 1 -0.00 0.00 -0.00 0.13 -0.57 0.27 0.00 -0.00 0.00 18 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 19 1 0.00 0.00 -0.00 -0.01 -0.02 0.06 0.00 0.00 -0.00 20 1 -0.00 0.00 -0.00 0.03 -0.08 0.00 -0.00 0.00 0.00 21 8 -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 0.01 0.00 0.00 -0.00 24 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 25 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.02 -0.02 0.01 26 1 0.00 -0.01 -0.02 0.00 0.00 -0.00 0.88 0.14 -0.36 27 1 -0.00 0.10 0.71 -0.00 0.00 0.00 -0.01 -0.04 -0.19 28 1 0.23 0.64 0.13 0.00 0.00 0.00 0.05 0.17 0.05 73 74 75 A A A Frequencies -- 3136.9856 3148.6865 3179.6432 Red. masses -- 1.1024 1.0889 1.0880 Frc consts -- 6.3918 6.3606 6.4807 IR Inten -- 10.1506 14.1437 3.5949 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 8 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 6 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 5 6 -0.00 -0.00 0.00 0.04 0.05 -0.06 -0.00 -0.00 0.00 6 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 7 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.03 0.02 8 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 0.05 -0.05 9 1 0.00 0.00 -0.00 -0.01 -0.02 0.02 -0.38 -0.52 0.55 10 1 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.27 0.37 -0.24 11 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 12 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 6 -0.08 0.03 0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 15 1 0.89 -0.18 -0.07 0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 1 0.08 -0.02 -0.33 -0.00 0.00 0.00 0.00 -0.00 -0.00 17 1 0.03 -0.19 0.10 0.00 -0.00 0.00 0.00 -0.00 0.00 18 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 19 1 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 20 1 0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 21 8 -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 -0.01 -0.01 0.02 -0.00 0.00 -0.00 24 1 0.00 0.00 -0.00 -0.42 -0.60 0.66 0.01 0.02 -0.02 25 1 0.00 -0.00 0.00 -0.07 0.10 -0.07 -0.01 0.01 -0.01 26 1 -0.00 -0.00 0.00 0.02 0.00 -0.01 0.00 0.00 -0.00 27 1 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 28 1 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 76 77 78 A A A Frequencies -- 3195.5401 3203.0073 3737.4114 Red. masses -- 1.0935 1.0907 1.0655 Frc consts -- 6.5789 6.5929 8.7686 IR Inten -- 3.7195 7.9642 148.6457 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 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 3 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 4 6 0.00 -0.00 0.00 0.04 -0.06 0.04 0.00 0.00 -0.00 5 6 -0.00 0.00 -0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 6 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 7 6 0.04 -0.05 0.03 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 6 -0.02 -0.03 0.03 0.00 0.00 -0.00 0.00 -0.00 0.00 9 1 0.23 0.32 -0.34 -0.00 -0.01 0.01 0.00 0.00 -0.00 10 1 -0.45 0.61 -0.39 0.03 -0.05 0.03 -0.00 -0.00 0.00 11 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 12 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 13 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 14 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 15 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 16 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 17 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 18 8 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 19 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 20 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 8 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.06 0.00 0.01 22 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.98 -0.05 -0.19 23 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 24 1 0.00 0.00 -0.00 0.06 0.09 -0.10 -0.00 0.00 0.00 25 1 -0.03 0.04 -0.03 -0.52 0.69 -0.48 0.00 -0.00 0.00 26 1 0.00 -0.00 -0.00 0.02 0.00 -0.01 0.00 0.00 -0.00 27 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.00 -0.00 0.00 28 1 0.00 0.00 0.00 0.01 0.02 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 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Molecular mass: 194.09429 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 904.733412 6728.403491 7070.952101 X 0.999952 0.003120 0.009286 Y -0.002907 0.999735 -0.022844 Z -0.009355 0.022816 0.999696 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09573 0.01287 0.01225 Rotational constants (GHZ): 1.99478 0.26823 0.25523 Zero-point vibrational energy 604957.8 (Joules/Mol) 144.58839 (Kcal/Mol) Warning -- explicit consideration of 22 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 37.67 71.23 78.32 111.97 138.36 (Kelvin) 159.66 243.09 278.42 302.13 347.63 386.98 466.62 483.38 611.15 618.40 658.73 670.61 733.17 798.81 838.92 845.96 881.38 940.52 1065.38 1083.99 1170.68 1177.81 1209.37 1223.22 1257.45 1354.48 1376.46 1403.54 1411.96 1481.27 1524.84 1548.52 1567.79 1634.34 1685.03 1699.26 1719.84 1731.52 1746.00 1759.97 1802.52 1834.46 1920.80 1927.25 1944.36 1968.60 2000.27 2055.59 2076.95 2092.02 2105.84 2122.94 2124.74 2149.11 2165.54 2227.38 2325.46 2378.13 2524.81 4285.24 4321.25 4337.52 4358.03 4393.15 4401.72 4436.25 4501.77 4513.42 4530.26 4574.80 4597.67 4608.41 5377.30 Zero-point correction= 0.230416 (Hartree/Particle) Thermal correction to Energy= 0.244650 Thermal correction to Enthalpy= 0.245594 Thermal correction to Gibbs Free Energy= 0.187797 Sum of electronic and zero-point Energies= -653.235311 Sum of electronic and thermal Energies= -653.221077 Sum of electronic and thermal Enthalpies= -653.220133 Sum of electronic and thermal Free Energies= -653.277930 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 153.520 52.600 121.644 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.695 Rotational 0.889 2.981 32.132 Vibrational 151.743 46.639 47.817 Vibration 1 0.593 1.985 6.099 Vibration 2 0.595 1.978 4.837 Vibration 3 0.596 1.976 4.649 Vibration 4 0.599 1.964 3.945 Vibration 5 0.603 1.952 3.531 Vibration 6 0.607 1.940 3.252 Vibration 7 0.625 1.881 2.447 Vibration 8 0.635 1.849 2.194 Vibration 9 0.642 1.826 2.044 Vibration 10 0.658 1.777 1.791 Vibration 11 0.673 1.730 1.603 Vibration 12 0.709 1.627 1.288 Vibration 13 0.717 1.604 1.231 Vibration 14 0.787 1.416 0.876 Vibration 15 0.791 1.405 0.859 Vibration 16 0.816 1.344 0.772 Vibration 17 0.823 1.325 0.749 Vibration 18 0.865 1.229 0.635 Vibration 19 0.911 1.128 0.533 Vibration 20 0.940 1.068 0.480 Vibration 21 0.945 1.057 0.471 Vibration 22 0.972 1.005 0.429 Q Log10(Q) Ln(Q) Total Bot 0.416247D-86 -86.380649 -198.898794 Total V=0 0.401217D+20 19.603380 45.138450 Vib (Bot) 0.166754-100 -100.777922 -232.049742 Vib (Bot) 1 0.790865D+01 0.898102 2.067956 Vib (Bot) 2 0.417569D+01 0.620729 1.429281 Vib (Bot) 3 0.379600D+01 0.579326 1.333947 Vib (Bot) 4 0.264709D+01 0.422769 0.973461 Vib (Bot) 5 0.213573D+01 0.329546 0.758808 Vib (Bot) 6 0.184524D+01 0.266052 0.612607 Vib (Bot) 7 0.119316D+01 0.076700 0.176608 Vib (Bot) 8 0.103292D+01 0.014067 0.032391 Vib (Bot) 9 0.945851D+00 -0.024177 -0.055670 Vib (Bot) 10 0.810932D+00 -0.091016 -0.209571 Vib (Bot) 11 0.718914D+00 -0.143323 -0.330014 Vib (Bot) 12 0.578128D+00 -0.237976 -0.547959 Vib (Bot) 13 0.554093D+00 -0.256417 -0.590423 Vib (Bot) 14 0.411862D+00 -0.385248 -0.887067 Vib (Bot) 15 0.405442D+00 -0.392071 -0.902776 Vib (Bot) 16 0.372163D+00 -0.429267 -0.988424 Vib (Bot) 17 0.363072D+00 -0.440007 -1.013154 Vib (Bot) 18 0.319777D+00 -0.495153 -1.140131 Vib (Bot) 19 0.281246D+00 -0.550914 -1.268526 Vib (Bot) 20 0.260532D+00 -0.584139 -1.345030 Vib (Bot) 21 0.257094D+00 -0.589908 -1.358314 Vib (Bot) 22 0.240590D+00 -0.618722 -1.424659 Vib (V=0) 0.160733D+06 5.206106 11.987502 Vib (V=0) 1 0.842443D+01 0.925541 2.131136 Vib (V=0) 2 0.470552D+01 0.672608 1.548737 Vib (V=0) 3 0.432878D+01 0.636366 1.465287 Vib (V=0) 4 0.319390D+01 0.504321 1.161242 Vib (V=0) 5 0.269348D+01 0.430313 0.990832 Vib (V=0) 6 0.241178D+01 0.382337 0.880364 Vib (V=0) 7 0.179369D+01 0.253748 0.584276 Vib (V=0) 8 0.164757D+01 0.216845 0.499304 Vib (V=0) 9 0.156988D+01 0.195865 0.450996 Vib (V=0) 10 0.145269D+01 0.162172 0.373414 Vib (V=0) 11 0.137569D+01 0.138521 0.318957 Vib (V=0) 12 0.126435D+01 0.101868 0.234559 Vib (V=0) 13 0.124634D+01 0.095636 0.220209 Vib (V=0) 14 0.114779D+01 0.059862 0.137837 Vib (V=0) 15 0.114373D+01 0.058322 0.134292 Vib (V=0) 16 0.112330D+01 0.050496 0.116272 Vib (V=0) 17 0.111792D+01 0.048410 0.111467 Vib (V=0) 18 0.109351D+01 0.038824 0.089395 Vib (V=0) 19 0.107367D+01 0.030871 0.071084 Vib (V=0) 20 0.106381D+01 0.026862 0.061853 Vib (V=0) 21 0.106223D+01 0.026217 0.060366 Vib (V=0) 22 0.105487D+01 0.023200 0.053420 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.106285D+09 8.026473 18.481637 Rotational 0.234856D+07 6.370801 14.669311 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000046 -0.000001365 0.000000089 2 8 -0.000001417 -0.000000900 -0.000002664 3 6 -0.000002225 0.000010637 0.000006301 4 6 0.000010868 -0.000005664 0.000004075 5 6 -0.000009694 -0.000001717 -0.000009716 6 6 -0.000000105 0.000000086 0.000006642 7 6 0.000018094 -0.000002161 0.000001230 8 6 -0.000009880 -0.000004010 -0.000008585 9 1 0.000002465 0.000001848 0.000001503 10 1 -0.000002559 0.000001787 -0.000000654 11 6 -0.000002653 0.000012785 -0.000002811 12 6 0.000003541 -0.000002360 0.000009523 13 6 -0.000005761 0.000002490 -0.000007981 14 6 -0.000001092 0.000000476 0.000004796 15 1 -0.000000244 0.000000191 -0.000000559 16 1 0.000000693 0.000000336 -0.000000347 17 1 -0.000000732 -0.000000995 -0.000000131 18 8 0.000001506 -0.000001237 0.000001238 19 1 0.000001219 -0.000000086 -0.000001365 20 1 -0.000002157 -0.000000787 -0.000003060 21 8 0.000002789 -0.000005659 -0.000000747 22 1 -0.000000973 0.000000247 -0.000001866 23 1 0.000000908 -0.000005191 0.000000433 24 1 0.000001756 -0.000000849 0.000001743 25 1 -0.000002053 -0.000000116 0.000000641 26 1 -0.000000622 0.000001206 0.000001089 27 1 -0.000000252 0.000000071 0.000000317 28 1 -0.000001374 0.000000938 0.000000870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018094 RMS 0.000004427 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007741 RMS 0.000001942 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 --- 0.00079 0.00107 0.00160 0.00377 0.00404 Eigenvalues --- 0.01298 0.01532 0.01569 0.01696 0.01772 Eigenvalues --- 0.01988 0.02167 0.02458 0.02743 0.02831 Eigenvalues --- 0.02850 0.03086 0.03507 0.04103 0.05062 Eigenvalues --- 0.05307 0.05546 0.06342 0.07397 0.07732 Eigenvalues --- 0.08638 0.08702 0.10890 0.10930 0.11437 Eigenvalues --- 0.11815 0.12062 0.12607 0.12778 0.12941 Eigenvalues --- 0.13244 0.16803 0.17675 0.17909 0.18296 Eigenvalues --- 0.18617 0.18945 0.19341 0.19490 0.19685 Eigenvalues --- 0.20653 0.21721 0.21991 0.22903 0.26842 Eigenvalues --- 0.27186 0.29285 0.30198 0.30980 0.32279 Eigenvalues --- 0.32407 0.32435 0.32890 0.33112 0.33227 Eigenvalues --- 0.33780 0.34161 0.34695 0.35067 0.35462 Eigenvalues --- 0.35941 0.36138 0.37051 0.37507 0.39234 Eigenvalues --- 0.40662 0.40941 0.45068 0.46252 0.48935 Eigenvalues --- 0.50701 0.52611 0.81094 Angle between quadratic step and forces= 69.27 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013486 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68191 -0.00000 0.00000 -0.00000 -0.00000 2.68190 R2 2.05600 -0.00000 0.00000 0.00000 0.00000 2.05600 R3 2.06818 0.00000 0.00000 0.00000 0.00000 2.06818 R4 2.06841 -0.00000 0.00000 -0.00000 -0.00000 2.06841 R5 2.58047 0.00000 0.00000 0.00001 0.00001 2.58048 R6 2.63328 0.00001 0.00000 0.00003 0.00003 2.63331 R7 2.64115 -0.00001 0.00000 -0.00003 -0.00003 2.64112 R8 2.63531 -0.00001 0.00000 -0.00003 -0.00003 2.63528 R9 2.04265 -0.00000 0.00000 -0.00000 -0.00000 2.04265 R10 2.62560 0.00000 0.00000 0.00002 0.00002 2.62562 R11 2.05128 0.00000 0.00000 0.00000 0.00000 2.05128 R12 2.64243 -0.00001 0.00000 -0.00003 -0.00003 2.64240 R13 2.85778 -0.00000 0.00000 -0.00001 -0.00001 2.85777 R14 2.61552 0.00001 0.00000 0.00003 0.00003 2.61555 R15 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R16 2.04666 -0.00000 0.00000 -0.00000 -0.00000 2.04665 R17 2.90861 0.00000 0.00000 0.00003 0.00003 2.90863 R18 2.68795 -0.00000 0.00000 -0.00003 -0.00003 2.68792 R19 2.07538 0.00000 0.00000 0.00001 0.00001 2.07539 R20 2.86957 -0.00001 0.00000 -0.00003 -0.00003 2.86954 R21 2.07366 -0.00000 0.00000 -0.00001 -0.00001 2.07365 R22 2.06912 0.00000 0.00000 0.00001 0.00001 2.06913 R23 2.85530 0.00000 0.00000 0.00001 0.00001 2.85531 R24 2.29798 0.00000 0.00000 0.00000 0.00000 2.29798 R25 2.05672 -0.00000 0.00000 -0.00000 -0.00000 2.05672 R26 2.06533 -0.00000 0.00000 -0.00001 -0.00001 2.06532 R27 2.06841 0.00000 0.00000 0.00000 0.00000 2.06842 R28 1.83089 -0.00000 0.00000 -0.00000 -0.00000 1.83089 A1 1.84879 -0.00000 0.00000 -0.00001 -0.00001 1.84878 A2 1.94434 -0.00000 0.00000 -0.00000 -0.00000 1.94434 A3 1.94463 0.00000 0.00000 0.00000 0.00000 1.94463 A4 1.90774 0.00000 0.00000 0.00000 0.00000 1.90774 A5 1.90772 0.00000 0.00000 0.00000 0.00000 1.90772 A6 1.90934 0.00000 0.00000 0.00001 0.00001 1.90935 A7 2.06516 0.00000 0.00000 0.00001 0.00001 2.06516 A8 2.17539 -0.00000 0.00000 -0.00002 -0.00002 2.17538 A9 2.02278 0.00000 0.00000 0.00002 0.00002 2.02280 A10 2.08499 -0.00000 0.00000 -0.00000 -0.00000 2.08498 A11 2.08447 0.00000 0.00000 0.00000 0.00000 2.08447 A12 2.11543 -0.00000 0.00000 -0.00002 -0.00002 2.11541 A13 2.08321 0.00000 0.00000 0.00002 0.00002 2.08323 A14 2.12345 0.00000 0.00000 0.00000 0.00000 2.12345 A15 2.07027 0.00000 0.00000 0.00002 0.00002 2.07029 A16 2.08942 -0.00000 0.00000 -0.00002 -0.00002 2.08940 A17 2.06242 -0.00000 0.00000 -0.00001 -0.00001 2.06241 A18 2.10590 0.00000 0.00000 0.00001 0.00001 2.10590 A19 2.11452 -0.00000 0.00000 -0.00000 -0.00000 2.11452 A20 2.11084 0.00000 0.00000 0.00001 0.00001 2.11085 A21 2.08100 0.00000 0.00000 0.00003 0.00003 2.08103 A22 2.09113 -0.00000 0.00000 -0.00004 -0.00004 2.09109 A23 2.10014 -0.00000 0.00000 -0.00001 -0.00001 2.10014 A24 2.06974 0.00000 0.00000 0.00003 0.00003 2.06977 A25 2.11328 -0.00000 0.00000 -0.00003 -0.00003 2.11325 A26 1.94170 -0.00000 0.00000 -0.00002 -0.00002 1.94168 A27 1.90447 0.00000 0.00000 0.00001 0.00001 1.90449 A28 1.89033 0.00000 0.00000 0.00000 0.00000 1.89033 A29 1.93072 0.00000 0.00000 0.00002 0.00002 1.93074 A30 1.88368 -0.00000 0.00000 -0.00005 -0.00005 1.88363 A31 1.91230 0.00000 0.00000 0.00003 0.00003 1.91233 A32 1.99449 -0.00000 0.00000 -0.00001 -0.00001 1.99448 A33 1.90676 0.00000 0.00000 0.00001 0.00001 1.90677 A34 1.93027 -0.00000 0.00000 -0.00004 -0.00004 1.93023 A35 1.87603 0.00000 0.00000 0.00001 0.00001 1.87604 A36 1.90255 0.00000 0.00000 0.00003 0.00003 1.90258 A37 1.84725 -0.00000 0.00000 0.00000 0.00000 1.84725 A38 2.03969 0.00000 0.00000 0.00001 0.00001 2.03970 A39 2.12792 0.00000 0.00000 0.00001 0.00001 2.12792 A40 2.11558 -0.00000 0.00000 -0.00002 -0.00002 2.11556 A41 1.92296 -0.00000 0.00000 -0.00001 -0.00001 1.92296 A42 1.93504 0.00000 0.00000 0.00002 0.00002 1.93506 A43 1.90702 -0.00000 0.00000 -0.00001 -0.00001 1.90701 A44 1.92517 0.00000 0.00000 0.00001 0.00001 1.92519 A45 1.90651 0.00000 0.00000 -0.00000 -0.00000 1.90650 A46 1.86605 -0.00000 0.00000 -0.00000 -0.00000 1.86605 A47 1.84888 0.00000 0.00000 0.00001 0.00001 1.84889 D1 -3.14084 0.00000 0.00000 0.00001 0.00001 -3.14083 D2 -1.06811 -0.00000 0.00000 0.00001 0.00001 -1.06810 D3 1.06948 0.00000 0.00000 0.00002 0.00002 1.06950 D4 -0.00461 -0.00000 0.00000 0.00000 0.00000 -0.00461 D5 3.12965 0.00000 0.00000 0.00002 0.00002 3.12967 D6 3.13679 -0.00000 0.00000 -0.00002 -0.00002 3.13677 D7 0.00910 0.00000 0.00000 0.00000 0.00000 0.00910 D8 0.00278 -0.00000 0.00000 -0.00004 -0.00004 0.00274 D9 -3.12492 -0.00000 0.00000 -0.00002 -0.00002 -3.12493 D10 3.14134 0.00000 0.00000 0.00001 0.00001 3.14135 D11 -0.00805 -0.00000 0.00000 0.00001 0.00001 -0.00804 D12 -0.00719 0.00000 0.00000 0.00003 0.00003 -0.00716 D13 3.12661 0.00000 0.00000 0.00003 0.00003 3.12664 D14 0.00739 0.00000 0.00000 0.00003 0.00003 0.00742 D15 -3.12371 0.00000 0.00000 0.00002 0.00002 -3.12369 D16 3.13534 0.00000 0.00000 0.00001 0.00001 3.13535 D17 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00424 D18 -0.01281 -0.00000 0.00000 -0.00002 -0.00002 -0.01283 D19 3.10047 -0.00000 0.00000 -0.00001 -0.00001 3.10047 D20 3.11818 -0.00000 0.00000 -0.00000 -0.00000 3.11817 D21 -0.05173 0.00000 0.00000 0.00001 0.00001 -0.05172 D22 0.00826 0.00000 0.00000 0.00001 0.00001 0.00828 D23 -3.11066 -0.00000 0.00000 -0.00002 -0.00002 -3.11068 D24 -3.10487 0.00000 0.00000 -0.00000 -0.00000 -3.10487 D25 0.05939 -0.00000 0.00000 -0.00003 -0.00003 0.05936 D26 -1.56262 0.00000 0.00000 0.00016 0.00016 -1.56247 D27 2.58553 0.00000 0.00000 0.00014 0.00014 2.58567 D28 0.50489 -0.00000 0.00000 0.00009 0.00009 0.50498 D29 1.54980 0.00000 0.00000 0.00017 0.00017 1.54997 D30 -0.58523 0.00000 0.00000 0.00015 0.00015 -0.58508 D31 -2.66587 -0.00000 0.00000 0.00011 0.00011 -2.66576 D32 0.00160 -0.00000 0.00000 -0.00002 -0.00002 0.00158 D33 -3.13201 -0.00000 0.00000 -0.00001 -0.00001 -3.13202 D34 3.12039 0.00000 0.00000 0.00001 0.00001 3.12040 D35 -0.01322 0.00000 0.00000 0.00002 0.00002 -0.01320 D36 3.10108 -0.00000 0.00000 -0.00000 -0.00000 3.10108 D37 -1.07998 -0.00000 0.00000 0.00001 0.00001 -1.07997 D38 0.94651 -0.00000 0.00000 -0.00001 -0.00001 0.94650 D39 -1.06232 0.00000 0.00000 0.00002 0.00002 -1.06231 D40 1.03981 0.00000 0.00000 0.00003 0.00003 1.03983 D41 3.06629 -0.00000 0.00000 0.00001 0.00001 3.06630 D42 1.02957 0.00000 0.00000 0.00003 0.00003 1.02960 D43 3.13170 0.00000 0.00000 0.00004 0.00004 3.13174 D44 -1.12500 0.00000 0.00000 0.00003 0.00003 -1.12497 D45 -3.12584 -0.00000 0.00000 -0.00005 -0.00005 -3.12589 D46 1.01573 -0.00000 0.00000 -0.00005 -0.00005 1.01568 D47 -1.05890 0.00000 0.00000 -0.00002 -0.00002 -1.05892 D48 -2.89891 0.00000 0.00000 0.00006 0.00006 -2.89885 D49 0.24427 0.00000 0.00000 0.00007 0.00007 0.24433 D50 1.26512 0.00000 0.00000 0.00005 0.00005 1.26517 D51 -1.87489 0.00000 0.00000 0.00006 0.00006 -1.87483 D52 -0.72947 -0.00000 0.00000 0.00003 0.00003 -0.72944 D53 2.41371 -0.00000 0.00000 0.00003 0.00003 2.41374 D54 -2.95261 -0.00000 0.00000 0.00006 0.00006 -2.95254 D55 -0.81640 0.00000 0.00000 0.00008 0.00008 -0.81632 D56 1.23592 0.00000 0.00000 0.00008 0.00008 1.23600 D57 0.18741 -0.00000 0.00000 0.00006 0.00006 0.18747 D58 2.32362 0.00000 0.00000 0.00008 0.00008 2.32370 D59 -1.90725 0.00000 0.00000 0.00008 0.00008 -1.90717 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000524 0.001800 YES RMS Displacement 0.000135 0.001200 YES Predicted change in Energy=-1.825816D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 -DE/DX = 0.0 ! ! R2 R(1,26) 1.088 -DE/DX = 0.0 ! ! R3 R(1,27) 1.0944 -DE/DX = 0.0 ! ! R4 R(1,28) 1.0946 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3655 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3935 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3976 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3945 -DE/DX = 0.0 ! ! R9 R(4,25) 1.0809 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3894 -DE/DX = 0.0 ! ! R11 R(5,24) 1.0855 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3983 -DE/DX = 0.0 ! ! R13 R(6,11) 1.5123 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3841 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0824 -DE/DX = 0.0 ! ! R16 R(8,9) 1.083 -DE/DX = 0.0 ! ! R17 R(11,12) 1.5392 -DE/DX = 0.0 ! ! R18 R(11,21) 1.4224 -DE/DX = 0.0 ! ! R19 R(11,23) 1.0982 -DE/DX = 0.0 ! ! R20 R(12,13) 1.5185 -DE/DX = 0.0 ! ! R21 R(12,19) 1.0973 -DE/DX = 0.0 ! ! R22 R(12,20) 1.0949 -DE/DX = 0.0 ! ! R23 R(13,14) 1.511 -DE/DX = 0.0 ! ! R24 R(13,18) 1.216 -DE/DX = 0.0 ! ! R25 R(14,15) 1.0884 -DE/DX = 0.0 ! ! R26 R(14,16) 1.0929 -DE/DX = 0.0 ! ! R27 R(14,17) 1.0946 -DE/DX = 0.0 ! ! R28 R(21,22) 0.9689 -DE/DX = 0.0 ! ! A1 A(2,1,26) 105.9277 -DE/DX = 0.0 ! ! A2 A(2,1,27) 111.4028 -DE/DX = 0.0 ! ! A3 A(2,1,28) 111.4189 -DE/DX = 0.0 ! ! A4 A(26,1,27) 109.3056 -DE/DX = 0.0 ! ! A5 A(26,1,28) 109.3041 -DE/DX = 0.0 ! ! A6 A(27,1,28) 109.3972 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.3247 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.6409 -DE/DX = 0.0 ! ! A9 A(2,3,8) 115.8969 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.4609 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.4311 -DE/DX = 0.0 ! ! A12 A(3,4,25) 121.2049 -DE/DX = 0.0 ! ! A13 A(5,4,25) 119.3593 -DE/DX = 0.0 ! ! A14 A(4,5,6) 121.6648 -DE/DX = 0.0 ! ! A15 A(4,5,24) 118.6175 -DE/DX = 0.0 ! ! A16 A(6,5,24) 119.715 -DE/DX = 0.0 ! ! A17 A(5,6,7) 118.1678 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.659 -DE/DX = 0.0 ! ! A19 A(7,6,11) 121.1529 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.9421 -DE/DX = 0.0 ! ! A21 A(6,7,10) 119.2323 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.8129 -DE/DX = 0.0 ! ! A23 A(3,8,7) 120.3292 -DE/DX = 0.0 ! ! A24 A(3,8,9) 118.5872 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.082 -DE/DX = 0.0 ! ! A26 A(6,11,12) 111.2512 -DE/DX = 0.0 ! ! A27 A(6,11,21) 109.1183 -DE/DX = 0.0 ! ! A28 A(6,11,23) 108.3077 -DE/DX = 0.0 ! ! A29 A(12,11,21) 110.6221 -DE/DX = 0.0 ! ! A30 A(12,11,23) 107.9269 -DE/DX = 0.0 ! ! A31 A(21,11,23) 109.5665 -DE/DX = 0.0 ! ! A32 A(11,12,13) 114.276 -DE/DX = 0.0 ! ! A33 A(11,12,19) 109.2493 -DE/DX = 0.0 ! ! A34 A(11,12,20) 110.5961 -DE/DX = 0.0 ! ! A35 A(13,12,19) 107.4884 -DE/DX = 0.0 ! ! A36 A(13,12,20) 109.008 -DE/DX = 0.0 ! ! A37 A(19,12,20) 105.8398 -DE/DX = 0.0 ! ! A38 A(12,13,14) 116.8655 -DE/DX = 0.0 ! ! A39 A(12,13,18) 121.9208 -DE/DX = 0.0 ! ! A40 A(14,13,18) 121.2137 -DE/DX = 0.0 ! ! A41 A(13,14,15) 110.1777 -DE/DX = 0.0 ! ! A42 A(13,14,16) 110.8697 -DE/DX = 0.0 ! ! A43 A(13,14,17) 109.2642 -DE/DX = 0.0 ! ! A44 A(15,14,16) 110.3044 -DE/DX = 0.0 ! ! A45 A(15,14,17) 109.2347 -DE/DX = 0.0 ! ! A46 A(16,14,17) 106.9166 -DE/DX = 0.0 ! ! A47 A(11,21,22) 105.9331 -DE/DX = 0.0 ! ! D1 D(26,1,2,3) -179.9571 -DE/DX = 0.0 ! ! D2 D(27,1,2,3) -61.1981 -DE/DX = 0.0 ! ! D3 D(28,1,2,3) 61.2769 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -0.2639 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 179.3157 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 179.7248 -DE/DX = 0.0 ! ! D7 D(2,3,4,25) 0.5212 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) 0.1591 -DE/DX = 0.0 ! ! D9 D(8,3,4,25) -179.0445 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) 179.9853 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) -0.4611 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) -0.412 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) 179.1416 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 0.4235 -DE/DX = 0.0 ! ! D15 D(3,4,5,24) -178.9752 -DE/DX = 0.0 ! ! D16 D(25,4,5,6) 179.642 -DE/DX = 0.0 ! ! D17 D(25,4,5,24) 0.2433 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) -0.7339 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) 177.6439 -DE/DX = 0.0 ! ! D20 D(24,5,6,7) 178.6584 -DE/DX = 0.0 ! ! D21 D(24,5,6,11) -2.9639 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.4733 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) -178.2278 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) -177.896 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 3.4028 -DE/DX = 0.0 ! ! D26 D(5,6,11,12) -89.5318 -DE/DX = 0.0 ! ! D27 D(5,6,11,21) 148.14 -DE/DX = 0.0 ! ! D28 D(5,6,11,23) 28.9282 -DE/DX = 0.0 ! ! D29 D(7,6,11,12) 88.7971 -DE/DX = 0.0 ! ! D30 D(7,6,11,21) -33.5311 -DE/DX = 0.0 ! ! D31 D(7,6,11,23) -152.743 -DE/DX = 0.0 ! ! D32 D(6,7,8,3) 0.0915 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) -179.4509 -DE/DX = 0.0 ! ! D34 D(10,7,8,3) 178.7851 -DE/DX = 0.0 ! ! D35 D(10,7,8,9) -0.7572 -DE/DX = 0.0 ! ! D36 D(6,11,12,13) 177.6788 -DE/DX = 0.0 ! ! D37 D(6,11,12,19) -61.8783 -DE/DX = 0.0 ! ! D38 D(6,11,12,20) 54.2308 -DE/DX = 0.0 ! ! D39 D(21,11,12,13) -60.8665 -DE/DX = 0.0 ! ! D40 D(21,11,12,19) 59.5765 -DE/DX = 0.0 ! ! D41 D(21,11,12,20) 175.6856 -DE/DX = 0.0 ! ! D42 D(23,11,12,13) 58.9901 -DE/DX = 0.0 ! ! D43 D(23,11,12,19) 179.433 -DE/DX = 0.0 ! ! D44 D(23,11,12,20) -64.4579 -DE/DX = 0.0 ! ! D45 D(6,11,21,22) -179.0972 -DE/DX = 0.0 ! ! D46 D(12,11,21,22) 58.197 -DE/DX = 0.0 ! ! D47 D(23,11,21,22) -60.6704 -DE/DX = 0.0 ! ! D48 D(11,12,13,14) -166.0953 -DE/DX = 0.0 ! ! D49 D(11,12,13,18) 13.9956 -DE/DX = 0.0 ! ! D50 D(19,12,13,14) 72.4859 -DE/DX = 0.0 ! ! D51 D(19,12,13,18) -107.4232 -DE/DX = 0.0 ! ! D52 D(20,12,13,14) -41.7956 -DE/DX = 0.0 ! ! D53 D(20,12,13,18) 138.2954 -DE/DX = 0.0 ! ! D54 D(12,13,14,15) -169.1719 -DE/DX = 0.0 ! ! D55 D(12,13,14,16) -46.7764 -DE/DX = 0.0 ! ! D56 D(12,13,14,17) 70.8127 -DE/DX = 0.0 ! ! D57 D(18,13,14,15) 10.7379 -DE/DX = 0.0 ! ! D58 D(18,13,14,16) 133.1334 -DE/DX = 0.0 ! ! D59 D(18,13,14,17) -109.2775 -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 0.172160D+01 0.437587D+01 0.145963D+02 x -0.303162D+00 -0.770561D+00 -0.257031D+01 y -0.169322D+01 -0.430373D+01 -0.143557D+02 z -0.707707D-01 -0.179881D+00 -0.600019D+00 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 0.144784D+03 0.214548D+02 0.238717D+02 aniso 0.804565D+02 0.119224D+02 0.132655D+02 xx 0.160178D+03 0.237359D+02 0.264098D+02 yx -0.278282D+01 -0.412371D+00 -0.458825D+00 yy 0.123218D+03 0.182590D+02 0.203159D+02 zx 0.406138D+02 0.601835D+01 0.669632D+01 zy 0.114213D+02 0.169247D+01 0.188312D+01 zz 0.150956D+03 0.223694D+02 0.248893D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.62619233 0.60782749 1.12611015 8 0.83576975 2.62107426 -0.63330189 6 3.19046410 3.51145526 -1.20027994 6 5.42887238 2.58993482 -0.16370388 6 7.72807355 3.64697787 -0.89935416 6 7.84837515 5.61445444 -2.63381206 6 5.58565004 6.50822463 -3.66516791 6 3.28745241 5.47488319 -2.96413878 1 1.53362548 6.15255853 -3.77262494 1 5.64539744 8.00297354 -5.06026305 6 10.35688792 6.79569718 -3.32586348 6 11.00402157 9.00988971 -1.55426728 6 13.55156694 10.22647179 -2.06841564 6 14.57553015 11.97566128 -0.05729905 1 16.20646203 13.00331790 -0.77428442 1 13.12044045 13.29543180 0.58028011 1 15.14240861 10.86239410 1.59122262 8 14.72191678 9.82344397 -4.00453199 1 9.55894717 10.48455586 -1.74708345 1 10.93301151 8.40468497 0.42309485 8 10.26486904 7.62372670 -5.88143995 1 11.91329554 8.33593481 -6.23867296 1 11.83607181 5.35532843 -3.11476794 1 9.45845550 2.88874575 -0.10023309 1 5.41797767 1.05393189 1.18277085 1 -1.38397772 0.20829693 1.28953455 1 1.60754826 -1.08502642 0.45636133 1 1.36962520 1.14452288 2.98018585 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.172160D+01 0.437587D+01 0.145963D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.172160D+01 0.437587D+01 0.145963D+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 0.144784D+03 0.214548D+02 0.238717D+02 aniso 0.804565D+02 0.119224D+02 0.132655D+02 xx 0.172774D+03 0.256024D+02 0.284865D+02 yx 0.335915D+02 0.497775D+01 0.553849D+01 yy 0.136620D+03 0.202450D+02 0.225256D+02 zx -0.870697D+01 -0.129024D+01 -0.143558D+01 zy -0.182207D+02 -0.270003D+01 -0.300418D+01 zz 0.124959D+03 0.185170D+02 0.206029D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-311+G(2d,p)\C11H14O3\ESSELMAN\15-Ma y-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C11H14O3 aldol addition product\\0,1\C,0.1576202842,-0. 648758533,0.3502010047\O,0.2364667175,0.2375604147,1.4558047193\C,1.40 99556285,0.3034589084,2.1509614622\C,2.5476487999,-0.4456956187,1.8573 891146\C,3.6925101484,-0.2874805699,2.6377837728\C,3.7276908522,0.5945 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punched. THE IRISH PIG 'TWAS AN EVENING IN NOVEMBER, AS I VERY WELL REMEMBER I WAS STROLLING DOWN THE STREET IN DRUNKEN PRIDE, BUT MY KNEES WERE ALL A'FLUTTER SO I LANDED IN THE GUTTER, AND A PIG CAME UP AND LAY DOWN BY MY SIDE. YES, I LAY THERE IN THE GUTTER THINKING THOUGHTS I COULD NOT UTTER WHEN A COLLEEN PASSING BY DID SOFTLY SAY, 'YE CAN TELL A MAN THAT BOOZES BY THE COMPANY THAT HE CHOOSES.' - AT THAT, THE PIG GOT UP AND WALKED AWAY! -- THE ECONOMIST, AUGUST 23, 1986 Job cpu time: 0 days 2 hours 37 minutes 33.1 seconds. Elapsed time: 0 days 0 hours 9 minutes 54.1 seconds. File lengths (MBytes): RWF= 492 Int= 0 D2E= 0 Chk= 21 Scr= 1 Normal termination of Gaussian 16 at Fri May 15 17:59:38 2026.