Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402261/Gau-17394.inp" -scrdir="/scratch/webmo-13362/402261/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 17395. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 27-Aug-2019 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,25=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; 1/14=-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=2,16=1,25=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; 1/14=-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; ------- C10H14O ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 C 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 C 7 B7 6 A6 1 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 H 11 B11 10 A10 9 D9 0 H 10 B12 9 A11 8 D10 0 C 9 B13 8 A12 7 D11 0 C 14 B14 9 A13 8 D12 0 H 15 B15 14 A14 9 D13 0 H 15 B16 14 A15 9 D14 0 H 15 B17 14 A16 9 D15 0 O 14 B18 15 A17 16 D16 0 H 19 B19 14 A18 15 D17 0 H 14 B20 15 A19 16 D18 0 H 8 B21 7 A20 6 D19 0 H 7 B22 6 A21 11 D20 0 H 1 B23 2 A22 3 D21 0 H 1 B24 2 A23 3 D22 0 Variables: B1 1.54 B2 1.09 B3 1.09 B4 1.09 B5 1.54 B6 1.4245 B7 1.4245 B8 1.4245 B9 1.4245 B10 1.4245 B11 1.09 B12 1.09 B13 1.54 B14 1.54 B15 1.09 B16 1.09 B17 1.09 B18 1.5 B19 1.05 B20 1.09 B21 1.09 B22 1.09 B23 1.09 B24 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 120. A13 109.47122 A14 109.47122 A15 109.47122 A16 109.47122 A17 109.47122 A18 109.47122 A19 109.47122 A20 120. A21 120. A22 109.47122 A23 109.47122 D1 120. D2 -120. D3 180. D4 0. D5 180. D6 0. D7 0. D8 0. D9 180. D10 180. D11 180. D12 -180. D13 180. D14 -60. D15 60. D16 60. D17 0. D18 -60. D19 180. D20 180. D21 60. D22 -60. 13 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,6) 1.54 estimate D2E/DX2 ! ! R3 R(1,24) 1.09 estimate D2E/DX2 ! ! R4 R(1,25) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.09 estimate D2E/DX2 ! ! R6 R(2,4) 1.09 estimate D2E/DX2 ! ! R7 R(2,5) 1.09 estimate D2E/DX2 ! ! R8 R(6,7) 1.4245 estimate D2E/DX2 ! ! R9 R(6,11) 1.4245 estimate D2E/DX2 ! ! R10 R(7,8) 1.4245 estimate D2E/DX2 ! ! R11 R(7,23) 1.09 estimate D2E/DX2 ! ! R12 R(8,9) 1.4245 estimate D2E/DX2 ! ! R13 R(8,22) 1.09 estimate D2E/DX2 ! ! R14 R(9,10) 1.4245 estimate D2E/DX2 ! ! R15 R(9,14) 1.54 estimate D2E/DX2 ! ! R16 R(10,11) 1.4245 estimate D2E/DX2 ! ! R17 R(10,13) 1.09 estimate D2E/DX2 ! ! R18 R(11,12) 1.09 estimate D2E/DX2 ! ! R19 R(14,15) 1.54 estimate D2E/DX2 ! ! R20 R(14,19) 1.5 estimate D2E/DX2 ! ! R21 R(14,21) 1.09 estimate D2E/DX2 ! ! R22 R(15,16) 1.09 estimate D2E/DX2 ! ! R23 R(15,17) 1.09 estimate D2E/DX2 ! ! R24 R(15,18) 1.09 estimate D2E/DX2 ! ! R25 R(19,20) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,24) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,25) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,24) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,25) 109.4712 estimate D2E/DX2 ! ! A6 A(24,1,25) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A13 A(1,6,7) 120.0 estimate D2E/DX2 ! ! A14 A(1,6,11) 120.0 estimate D2E/DX2 ! ! A15 A(7,6,11) 120.0 estimate D2E/DX2 ! ! A16 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A17 A(6,7,23) 120.0 estimate D2E/DX2 ! ! A18 A(8,7,23) 120.0 estimate D2E/DX2 ! ! A19 A(7,8,9) 120.0 estimate D2E/DX2 ! ! A20 A(7,8,22) 120.0 estimate D2E/DX2 ! ! A21 A(9,8,22) 120.0 estimate D2E/DX2 ! ! A22 A(8,9,10) 120.0 estimate D2E/DX2 ! ! A23 A(8,9,14) 120.0 estimate D2E/DX2 ! ! A24 A(10,9,14) 120.0 estimate D2E/DX2 ! ! A25 A(9,10,11) 120.0 estimate D2E/DX2 ! ! A26 A(9,10,13) 120.0 estimate D2E/DX2 ! ! A27 A(11,10,13) 120.0 estimate D2E/DX2 ! ! A28 A(6,11,10) 120.0 estimate D2E/DX2 ! ! A29 A(6,11,12) 120.0 estimate D2E/DX2 ! ! A30 A(10,11,12) 120.0 estimate D2E/DX2 ! ! A31 A(9,14,15) 109.4712 estimate D2E/DX2 ! ! A32 A(9,14,19) 109.4712 estimate D2E/DX2 ! ! A33 A(9,14,21) 109.4712 estimate D2E/DX2 ! ! A34 A(15,14,19) 109.4712 estimate D2E/DX2 ! ! A35 A(15,14,21) 109.4712 estimate D2E/DX2 ! ! A36 A(19,14,21) 109.4712 estimate D2E/DX2 ! ! A37 A(14,15,16) 109.4712 estimate D2E/DX2 ! ! A38 A(14,15,17) 109.4712 estimate D2E/DX2 ! ! A39 A(14,15,18) 109.4712 estimate D2E/DX2 ! ! A40 A(16,15,17) 109.4712 estimate D2E/DX2 ! ! A41 A(16,15,18) 109.4712 estimate D2E/DX2 ! ! A42 A(17,15,18) 109.4712 estimate D2E/DX2 ! ! A43 A(14,19,20) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 60.0 estimate D2E/DX2 ! ! D4 D(24,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(24,1,2,4) 180.0 estimate D2E/DX2 ! ! D6 D(24,1,2,5) -60.0 estimate D2E/DX2 ! ! D7 D(25,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(25,1,2,4) 60.0 estimate D2E/DX2 ! ! D9 D(25,1,2,5) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 0.0 estimate D2E/DX2 ! ! D11 D(2,1,6,11) 180.0 estimate D2E/DX2 ! ! D12 D(24,1,6,7) 120.0 estimate D2E/DX2 ! ! D13 D(24,1,6,11) -60.0 estimate D2E/DX2 ! ! D14 D(25,1,6,7) -120.0 estimate D2E/DX2 ! ! D15 D(25,1,6,11) 60.0 estimate D2E/DX2 ! ! D16 D(1,6,7,8) 180.0 estimate D2E/DX2 ! ! D17 D(1,6,7,23) 0.0 estimate D2E/DX2 ! ! D18 D(11,6,7,8) 0.0 estimate D2E/DX2 ! ! D19 D(11,6,7,23) 180.0 estimate D2E/DX2 ! ! D20 D(1,6,11,10) 180.0 estimate D2E/DX2 ! ! D21 D(1,6,11,12) 0.0 estimate D2E/DX2 ! ! D22 D(7,6,11,10) 0.0 estimate D2E/DX2 ! ! D23 D(7,6,11,12) 180.0 estimate D2E/DX2 ! ! D24 D(6,7,8,9) 0.0 estimate D2E/DX2 ! ! D25 D(6,7,8,22) 180.0 estimate D2E/DX2 ! ! D26 D(23,7,8,9) 180.0 estimate D2E/DX2 ! ! D27 D(23,7,8,22) 0.0 estimate D2E/DX2 ! ! D28 D(7,8,9,10) 0.0 estimate D2E/DX2 ! ! D29 D(7,8,9,14) 180.0 estimate D2E/DX2 ! ! D30 D(22,8,9,10) -180.0 estimate D2E/DX2 ! ! D31 D(22,8,9,14) 0.0 estimate D2E/DX2 ! ! D32 D(8,9,10,11) 0.0 estimate D2E/DX2 ! ! D33 D(8,9,10,13) 180.0 estimate D2E/DX2 ! ! D34 D(14,9,10,11) -180.0 estimate D2E/DX2 ! ! D35 D(14,9,10,13) 0.0 estimate D2E/DX2 ! ! D36 D(8,9,14,15) 180.0 estimate D2E/DX2 ! ! D37 D(8,9,14,19) -60.0 estimate D2E/DX2 ! ! D38 D(8,9,14,21) 60.0 estimate D2E/DX2 ! ! D39 D(10,9,14,15) 0.0 estimate D2E/DX2 ! ! D40 D(10,9,14,19) 120.0 estimate D2E/DX2 ! ! D41 D(10,9,14,21) -120.0 estimate D2E/DX2 ! ! D42 D(9,10,11,6) 0.0 estimate D2E/DX2 ! ! D43 D(9,10,11,12) 180.0 estimate D2E/DX2 ! ! D44 D(13,10,11,6) 180.0 estimate D2E/DX2 ! ! D45 D(13,10,11,12) 0.0 estimate D2E/DX2 ! ! D46 D(9,14,15,16) 180.0 estimate D2E/DX2 ! ! D47 D(9,14,15,17) -60.0 estimate D2E/DX2 ! ! D48 D(9,14,15,18) 60.0 estimate D2E/DX2 ! ! D49 D(19,14,15,16) 60.0 estimate D2E/DX2 ! ! D50 D(19,14,15,17) 180.0 estimate D2E/DX2 ! ! D51 D(19,14,15,18) -60.0 estimate D2E/DX2 ! ! D52 D(21,14,15,16) -60.0 estimate D2E/DX2 ! ! D53 D(21,14,15,17) 60.0 estimate D2E/DX2 ! ! D54 D(21,14,15,18) 180.0 estimate D2E/DX2 ! ! D55 D(9,14,19,20) -120.0 estimate D2E/DX2 ! ! D56 D(15,14,19,20) 0.0 estimate D2E/DX2 ! ! D57 D(21,14,19,20) 120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 135 maximum allowed number of steps= 150. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 1 0 1.027662 0.000000 1.903333 4 1 0 -0.513831 0.889981 1.903333 5 1 0 -0.513831 -0.889981 1.903333 6 6 0 -1.451926 0.000000 -0.513333 7 6 0 -2.534659 0.000000 0.412349 8 6 0 -3.877691 0.000000 -0.062484 9 6 0 -4.137989 0.000000 -1.463000 10 6 0 -3.055255 0.000000 -2.388683 11 6 0 -1.712224 0.000000 -1.913849 12 1 0 -0.883737 0.000000 -2.622164 13 1 0 -3.254430 0.000000 -3.460331 14 6 0 -5.589915 0.000000 -1.976333 15 6 0 -5.589915 0.000000 -3.516333 16 1 0 -6.617577 0.000000 -3.879667 17 1 0 -5.076084 0.889981 -3.879667 18 1 0 -5.076084 -0.889981 -3.879667 19 8 0 -6.297022 -1.224745 -1.476333 20 1 0 -6.627005 -1.796292 -2.293000 21 1 0 -6.103746 0.889981 -1.613000 22 1 0 -4.706178 0.000000 0.645831 23 1 0 -2.335484 0.000000 1.483997 24 1 0 0.513831 -0.889981 -0.363333 25 1 0 0.513831 0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 2.163046 1.090000 0.000000 4 H 2.163046 1.090000 1.779963 0.000000 5 H 2.163046 1.090000 1.779963 1.779963 0.000000 6 C 1.540000 2.514809 3.462461 2.740870 2.740870 7 C 2.567982 2.774184 3.861757 2.664366 2.664366 8 C 3.878194 4.195765 5.284593 3.996506 3.996506 9 C 4.389000 5.112823 6.165724 5.025812 5.025812 10 C 3.878194 4.976860 5.923818 5.066785 5.066785 11 C 2.567982 3.854969 4.698708 4.098670 4.098670 12 H 2.767081 4.254950 4.912593 4.626989 4.626989 13 H 4.750285 5.966123 6.863323 6.088665 6.088665 14 C 5.929000 6.603919 7.670993 6.450621 6.450621 15 C 6.603919 7.537483 8.553660 7.478735 7.478735 16 H 7.670993 8.553660 9.586071 8.455227 8.455227 17 H 6.450621 7.478735 8.455227 7.365951 7.577962 18 H 6.450621 7.478735 8.455227 7.577962 7.365951 19 O 6.582708 7.088776 8.159236 7.024209 6.706676 20 H 7.238902 7.863571 8.912340 7.886455 7.470041 21 H 6.375700 6.927423 8.000853 6.603919 6.839592 22 H 4.750285 4.790370 5.870113 4.466447 4.466447 23 H 2.767081 2.336156 3.389188 2.070346 2.070346 24 H 1.090000 2.163046 2.488748 3.059760 2.488748 25 H 1.090000 2.163046 2.488748 2.488748 3.059760 6 7 8 9 10 6 C 0.000000 7 C 1.424500 0.000000 8 C 2.467306 1.424500 0.000000 9 C 2.849000 2.467306 1.424500 0.000000 10 C 2.467306 2.849000 2.467306 1.424500 0.000000 11 C 1.424500 2.467306 2.849000 2.467306 1.424500 12 H 2.184034 3.454536 3.939000 3.454536 2.184034 13 H 3.454536 3.939000 3.454536 2.184034 1.090000 14 C 4.389000 3.878194 2.567982 1.540000 2.567982 15 C 5.112823 4.976860 3.854969 2.514809 2.774184 16 H 6.165724 5.923818 4.698708 3.462461 3.861757 17 H 5.025812 5.066785 4.098670 2.740870 2.664366 18 H 5.025812 5.066785 4.098670 2.740870 2.664366 19 O 5.089432 4.384346 3.058125 2.482257 3.583494 20 H 5.759802 5.224258 3.969962 3.179743 3.999152 21 H 4.862177 4.199105 2.855081 2.163046 3.269104 22 H 3.454536 2.184034 1.090000 2.184034 3.454536 23 H 2.184034 1.090000 2.184034 3.454536 3.939000 24 H 2.163046 3.269104 4.490884 4.862177 4.199105 25 H 2.163046 3.269104 4.490884 4.862177 4.199105 11 12 13 14 15 11 C 0.000000 12 H 1.090000 0.000000 13 H 2.184034 2.514500 0.000000 14 C 3.878194 4.750285 2.767081 0.000000 15 C 4.195765 4.790370 2.336156 1.540000 0.000000 16 H 5.284593 5.870113 3.389188 2.163046 1.090000 17 H 3.996506 4.466447 2.070346 2.163046 1.090000 18 H 3.996506 4.466447 2.070346 2.163046 1.090000 19 O 4.765689 5.667149 3.833224 1.500000 2.482257 20 H 5.246474 6.026619 3.995446 2.098214 2.408063 21 H 4.490884 5.390637 3.510455 1.090000 2.163046 22 H 3.939000 5.029000 4.355242 2.767081 4.254950 23 H 3.454536 4.355242 5.029000 4.750285 5.966123 24 H 2.855081 2.801353 4.958150 6.375700 6.927423 25 H 2.855081 2.801353 4.958150 6.375700 6.927423 16 17 18 19 20 16 H 0.000000 17 H 1.779963 0.000000 18 H 1.779963 1.779963 0.000000 19 O 2.716389 3.426188 2.716389 0.000000 20 H 2.396720 3.484097 2.396720 1.050000 0.000000 21 H 2.488748 2.488748 3.059760 2.127933 2.819976 22 H 4.912593 4.626989 4.626989 2.921363 3.943725 23 H 6.863323 6.088665 6.088665 5.094834 5.992455 24 H 8.000853 6.839592 6.603919 6.909309 7.452285 25 H 8.000853 6.603919 6.839592 7.217932 7.869639 21 22 23 24 25 21 H 0.000000 22 H 2.801353 0.000000 23 H 4.958150 2.514500 0.000000 24 H 6.965792 5.390637 3.510455 0.000000 25 H 6.734537 5.390637 3.510455 1.779963 0.000000 Stoichiometry C10H14O Framework group C1[X(C10H14O)] Deg. of freedom 69 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 -3.250570 0.622365 0.179118 2 6 0 -4.008769 -0.708747 0.021396 3 1 0 -5.079633 -0.530794 0.119797 4 1 0 -3.799535 -1.131862 -0.961098 5 1 0 -3.683786 -1.405735 0.793856 6 6 0 -1.737606 0.370945 0.040093 7 6 0 -1.253571 -0.947545 -0.197591 8 6 0 0.145921 -1.180108 -0.326189 9 6 0 1.061378 -0.094181 -0.217102 10 6 0 0.577343 1.224309 0.020583 11 6 0 -0.822148 1.456872 0.149180 12 1 0 -1.192522 2.465756 0.331052 13 1 0 1.277834 2.055240 0.104054 14 6 0 2.574342 -0.345601 -0.356126 15 6 0 3.332541 0.985511 -0.198404 16 1 0 4.403405 0.807558 -0.296805 17 1 0 3.007558 1.682499 -0.970864 18 1 0 3.123307 1.408626 0.784090 19 8 0 3.021566 -1.304759 0.706892 20 1 0 3.747225 -0.844789 1.310504 21 1 0 2.783576 -0.768716 -1.338620 22 1 0 0.516294 -2.188992 -0.508060 23 1 0 -1.954062 -1.778476 -0.281062 24 1 0 -3.459804 1.045480 1.161612 25 1 0 -3.575553 1.319353 -0.593342 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8552753 0.5444120 0.4760914 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 403 symmetry adapted cartesian basis functions of A symmetry. There are 381 symmetry adapted basis functions of A symmetry. 381 basis functions, 574 primitive gaussians, 403 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 584.0381772185 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 381 RedAO= T EigKep= 1.13D-06 NBF= 381 NBsUse= 380 1.00D-06 EigRej= 9.62D-07 NBFU= 380 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -464.837275470 A.U. after 14 cycles NFock= 14 Conv=0.36D-08 -V/T= 2.0059 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12698 -10.23452 -10.18672 -10.18414 -10.17995 Alpha occ. eigenvalues -- -10.17838 -10.17829 -10.17609 -10.17516 -10.17229 Alpha occ. eigenvalues -- -10.16061 -0.98903 -0.84939 -0.79689 -0.75909 Alpha occ. eigenvalues -- -0.74086 -0.70922 -0.65188 -0.61359 -0.60206 Alpha occ. eigenvalues -- -0.56087 -0.50431 -0.48012 -0.47277 -0.45917 Alpha occ. eigenvalues -- -0.45733 -0.44556 -0.43513 -0.41537 -0.40075 Alpha occ. eigenvalues -- -0.38927 -0.37188 -0.36878 -0.36209 -0.34446 Alpha occ. eigenvalues -- -0.34144 -0.33647 -0.32248 -0.27882 -0.25110 Alpha occ. eigenvalues -- -0.23929 Alpha virt. eigenvalues -- -0.02339 -0.01836 0.00038 0.00831 0.01612 Alpha virt. eigenvalues -- 0.02086 0.02796 0.03052 0.04269 0.04818 Alpha virt. eigenvalues -- 0.05327 0.05789 0.06450 0.07030 0.07914 Alpha virt. eigenvalues -- 0.07992 0.08460 0.09075 0.10288 0.10650 Alpha virt. eigenvalues -- 0.11042 0.11984 0.12493 0.13499 0.13780 Alpha virt. eigenvalues -- 0.14013 0.14506 0.14620 0.15641 0.16183 Alpha virt. eigenvalues -- 0.16924 0.17504 0.18001 0.18171 0.18503 Alpha virt. eigenvalues -- 0.19086 0.19258 0.19454 0.19984 0.20178 Alpha virt. eigenvalues -- 0.21100 0.21333 0.21866 0.22003 0.22338 Alpha virt. eigenvalues -- 0.22962 0.23131 0.23695 0.24342 0.24624 Alpha virt. eigenvalues -- 0.24863 0.25803 0.26355 0.26606 0.27634 Alpha virt. eigenvalues -- 0.28184 0.28663 0.29106 0.30039 0.30240 Alpha virt. eigenvalues -- 0.31575 0.31923 0.33238 0.34114 0.35171 Alpha virt. eigenvalues -- 0.35525 0.36849 0.38434 0.39514 0.39994 Alpha virt. eigenvalues -- 0.42720 0.45230 0.46018 0.47179 0.47764 Alpha virt. eigenvalues -- 0.48836 0.49978 0.50771 0.51731 0.52432 Alpha virt. eigenvalues -- 0.53174 0.53952 0.54694 0.55018 0.55318 Alpha virt. eigenvalues -- 0.55505 0.56991 0.57789 0.59199 0.59778 Alpha virt. eigenvalues -- 0.60605 0.61312 0.62465 0.62611 0.63073 Alpha virt. eigenvalues -- 0.63388 0.64172 0.65004 0.65238 0.65764 Alpha virt. eigenvalues -- 0.66881 0.66966 0.67699 0.68353 0.68866 Alpha virt. eigenvalues -- 0.69797 0.70474 0.71090 0.71709 0.73066 Alpha virt. eigenvalues -- 0.74074 0.75439 0.76031 0.76196 0.78611 Alpha virt. eigenvalues -- 0.79852 0.80959 0.81311 0.82473 0.83135 Alpha virt. eigenvalues -- 0.84483 0.85082 0.85898 0.86640 0.89642 Alpha virt. eigenvalues -- 0.90977 0.91746 0.95500 0.97496 0.97798 Alpha virt. eigenvalues -- 0.99224 1.00464 1.01181 1.01670 1.04465 Alpha virt. eigenvalues -- 1.05780 1.06722 1.08125 1.09037 1.10054 Alpha virt. eigenvalues -- 1.11992 1.15126 1.16354 1.17173 1.18034 Alpha virt. eigenvalues -- 1.18465 1.20688 1.21686 1.23562 1.23753 Alpha virt. eigenvalues -- 1.24387 1.25714 1.26145 1.26957 1.29101 Alpha virt. eigenvalues -- 1.30053 1.30639 1.31991 1.33107 1.34918 Alpha virt. eigenvalues -- 1.36165 1.37460 1.40063 1.41333 1.42220 Alpha virt. eigenvalues -- 1.43493 1.44350 1.44619 1.46624 1.48347 Alpha virt. eigenvalues -- 1.50031 1.53640 1.55267 1.59831 1.61724 Alpha virt. eigenvalues -- 1.63583 1.64643 1.67332 1.68167 1.71973 Alpha virt. eigenvalues -- 1.73410 1.73797 1.75800 1.77367 1.77530 Alpha virt. eigenvalues -- 1.79562 1.80488 1.82412 1.84631 1.90090 Alpha virt. eigenvalues -- 1.90823 1.94270 1.96889 1.98333 1.99062 Alpha virt. eigenvalues -- 2.00281 2.04783 2.06629 2.10869 2.17606 Alpha virt. eigenvalues -- 2.18799 2.18913 2.20282 2.20682 2.22901 Alpha virt. eigenvalues -- 2.24321 2.25532 2.28746 2.30819 2.31837 Alpha virt. eigenvalues -- 2.36034 2.36209 2.36870 2.38293 2.39668 Alpha virt. eigenvalues -- 2.40167 2.42782 2.44954 2.46751 2.51678 Alpha virt. eigenvalues -- 2.52666 2.58928 2.61641 2.63293 2.63675 Alpha virt. eigenvalues -- 2.64342 2.67764 2.72530 2.74173 2.75074 Alpha virt. eigenvalues -- 2.78002 2.79602 2.80435 2.81086 2.82423 Alpha virt. eigenvalues -- 2.86378 2.87866 2.89459 2.90105 2.90783 Alpha virt. eigenvalues -- 2.92707 2.93227 2.96621 2.96846 2.98696 Alpha virt. eigenvalues -- 3.03962 3.07095 3.09741 3.12356 3.13271 Alpha virt. eigenvalues -- 3.15813 3.19959 3.21083 3.21322 3.25612 Alpha virt. eigenvalues -- 3.27094 3.28161 3.30790 3.31630 3.33065 Alpha virt. eigenvalues -- 3.34666 3.39410 3.40216 3.41461 3.42428 Alpha virt. eigenvalues -- 3.43692 3.44225 3.45020 3.47456 3.48319 Alpha virt. eigenvalues -- 3.49257 3.51567 3.52373 3.52901 3.53892 Alpha virt. eigenvalues -- 3.55086 3.56092 3.57927 3.59398 3.60441 Alpha virt. eigenvalues -- 3.62042 3.62290 3.63249 3.63906 3.65644 Alpha virt. eigenvalues -- 3.66853 3.69755 3.71066 3.72738 3.73376 Alpha virt. eigenvalues -- 3.74662 3.75945 3.77317 3.79291 3.82870 Alpha virt. eigenvalues -- 3.90729 3.92392 3.93310 3.96418 3.98828 Alpha virt. eigenvalues -- 4.01565 4.09262 4.12554 4.13765 4.14554 Alpha virt. eigenvalues -- 4.15468 4.19182 4.21821 4.23280 4.26744 Alpha virt. eigenvalues -- 4.29356 4.30438 4.45123 4.49392 4.51515 Alpha virt. eigenvalues -- 4.60660 4.61927 4.77174 4.87568 5.10187 Alpha virt. eigenvalues -- 5.19497 5.34654 5.55322 6.89146 7.03701 Alpha virt. eigenvalues -- 7.04337 7.12962 7.37136 23.69847 23.85479 Alpha virt. eigenvalues -- 23.89868 23.95406 23.99791 23.99826 24.06561 Alpha virt. eigenvalues -- 24.10204 24.14168 24.22024 49.96602 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.007887 -0.095166 -0.025041 -0.036466 -0.039184 -0.649608 2 C -0.095166 5.362744 0.379962 0.427710 0.425256 0.111460 3 H -0.025041 0.379962 0.570736 -0.025809 -0.025615 0.024279 4 H -0.036466 0.427710 -0.025809 0.570451 -0.039183 -0.024897 5 H -0.039184 0.425256 -0.025615 -0.039183 0.567998 -0.026868 6 C -0.649608 0.111460 0.024279 -0.024897 -0.026868 7.147961 7 C 0.093893 0.153656 -0.002080 -0.015718 -0.014457 0.838019 8 C 0.333070 -0.017139 -0.003283 0.008401 0.016418 -0.741678 9 C -0.021090 0.009106 -0.000192 -0.000053 0.001481 -1.107371 10 C -0.427484 0.046913 0.000790 -0.003708 -0.004222 1.297330 11 C 0.400461 -0.286398 -0.000221 0.018305 0.015006 -1.376890 12 H -0.001834 0.000956 -0.000031 0.000036 0.000030 -0.042948 13 H 0.002020 -0.000015 0.000000 0.000000 0.000000 0.027568 14 C 0.121691 -0.019560 0.000003 -0.000041 0.000455 -0.290430 15 C -0.009333 0.001354 0.000000 0.000008 -0.000029 0.012972 16 H -0.000038 0.000001 0.000000 0.000000 0.000000 0.000326 17 H 0.000160 0.000021 0.000000 0.000000 0.000000 0.006066 18 H 0.000383 -0.000035 0.000000 0.000000 0.000000 -0.005177 19 O 0.000987 -0.000184 0.000000 -0.000002 0.000001 -0.006730 20 H 0.000011 0.000010 0.000000 0.000000 0.000000 -0.000589 21 H 0.000712 -0.000098 0.000000 0.000001 0.000000 -0.000686 22 H -0.001280 0.001161 -0.000001 0.000035 0.000019 0.016805 23 H 0.019751 -0.024401 0.000594 -0.002569 -0.002457 -0.111746 24 H 0.436093 -0.033005 -0.004960 0.008364 -0.008065 -0.056478 25 H 0.426791 -0.033808 -0.004973 -0.008161 0.008271 -0.054421 7 8 9 10 11 12 1 C 0.093893 0.333070 -0.021090 -0.427484 0.400461 -0.001834 2 C 0.153656 -0.017139 0.009106 0.046913 -0.286398 0.000956 3 H -0.002080 -0.003283 -0.000192 0.000790 -0.000221 -0.000031 4 H -0.015718 0.008401 -0.000053 -0.003708 0.018305 0.000036 5 H -0.014457 0.016418 0.001481 -0.004222 0.015006 0.000030 6 C 0.838019 -0.741678 -1.107371 1.297330 -1.376890 -0.042948 7 C 9.331598 -3.422080 1.563428 2.579172 -3.057352 0.026478 8 C -3.422080 13.140849 -3.846987 -5.974679 2.752443 -0.003750 9 C 1.563428 -3.846987 10.934316 1.380591 -0.319415 0.013894 10 C 2.579172 -5.974679 1.380591 12.244034 -2.249125 -0.031522 11 C -3.057352 2.752443 -0.319415 -2.249125 8.852836 0.366992 12 H 0.026478 -0.003750 0.013894 -0.031522 0.366992 0.584449 13 H 0.001540 0.014883 -0.087198 0.403357 -0.018079 -0.004892 14 C -1.807293 3.747383 -3.693630 -2.568730 1.047605 0.001028 15 C 0.086422 -0.318521 0.311612 0.126434 -0.002505 0.000879 16 H 0.001140 -0.007656 0.010075 0.018486 -0.002600 -0.000001 17 H 0.005296 -0.029480 -0.014704 0.072248 0.007707 0.000002 18 H -0.009713 0.053321 -0.050899 -0.082105 0.009626 0.000029 19 O -0.069279 0.154970 -0.156341 -0.121609 0.035878 0.000039 20 H -0.000998 -0.057227 0.043856 0.034689 -0.003373 -0.000002 21 H -0.034925 0.149664 -0.267607 -0.129562 0.014170 0.000021 22 H -0.036129 0.353171 -0.020396 0.031278 -0.005782 0.000080 23 H 0.422614 -0.016647 0.026610 0.000218 0.010349 -0.000411 24 H -0.004094 0.004289 0.000073 -0.013825 -0.009174 0.001935 25 H -0.003552 0.007903 0.002696 -0.013819 -0.008822 0.001780 13 14 15 16 17 18 1 C 0.002020 0.121691 -0.009333 -0.000038 0.000160 0.000383 2 C -0.000015 -0.019560 0.001354 0.000001 0.000021 -0.000035 3 H 0.000000 0.000003 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 -0.000041 0.000008 0.000000 0.000000 0.000000 5 H 0.000000 0.000455 -0.000029 0.000000 0.000000 0.000000 6 C 0.027568 -0.290430 0.012972 0.000326 0.006066 -0.005177 7 C 0.001540 -1.807293 0.086422 0.001140 0.005296 -0.009713 8 C 0.014883 3.747383 -0.318521 -0.007656 -0.029480 0.053321 9 C -0.087198 -3.693630 0.311612 0.010075 -0.014704 -0.050899 10 C 0.403357 -2.568730 0.126434 0.018486 0.072248 -0.082105 11 C -0.018079 1.047605 -0.002505 -0.002600 0.007707 0.009626 12 H -0.004892 0.001028 0.000879 -0.000001 0.000002 0.000029 13 H 0.590556 0.002793 -0.023000 0.000784 -0.003095 -0.002352 14 C 0.002793 9.436431 -0.353497 -0.046887 -0.091944 0.042954 15 C -0.023000 -0.353497 5.497714 0.401396 0.409458 0.416132 16 H 0.000784 -0.046887 0.401396 0.553696 -0.020906 -0.030853 17 H -0.003095 -0.091944 0.409458 -0.020906 0.554734 -0.032775 18 H -0.002352 0.042954 0.416132 -0.030853 -0.032775 0.551037 19 O -0.000155 0.319737 -0.030564 0.002207 0.006698 -0.003940 20 H -0.000061 0.047836 -0.057133 -0.000231 0.001410 0.000433 21 H 0.000130 0.652911 -0.047603 -0.007810 -0.004584 0.007153 22 H -0.000386 -0.006963 0.001705 -0.000028 -0.000005 0.000048 23 H 0.000101 0.002474 -0.000148 0.000000 0.000000 0.000000 24 H -0.000011 0.000122 -0.000013 0.000000 0.000000 0.000000 25 H -0.000007 0.000735 -0.000050 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000987 0.000011 0.000712 -0.001280 0.019751 0.436093 2 C -0.000184 0.000010 -0.000098 0.001161 -0.024401 -0.033005 3 H 0.000000 0.000000 0.000000 -0.000001 0.000594 -0.004960 4 H -0.000002 0.000000 0.000001 0.000035 -0.002569 0.008364 5 H 0.000001 0.000000 0.000000 0.000019 -0.002457 -0.008065 6 C -0.006730 -0.000589 -0.000686 0.016805 -0.111746 -0.056478 7 C -0.069279 -0.000998 -0.034925 -0.036129 0.422614 -0.004094 8 C 0.154970 -0.057227 0.149664 0.353171 -0.016647 0.004289 9 C -0.156341 0.043856 -0.267607 -0.020396 0.026610 0.000073 10 C -0.121609 0.034689 -0.129562 0.031278 0.000218 -0.013825 11 C 0.035878 -0.003373 0.014170 -0.005782 0.010349 -0.009174 12 H 0.000039 -0.000002 0.000021 0.000080 -0.000411 0.001935 13 H -0.000155 -0.000061 0.000130 -0.000386 0.000101 -0.000011 14 C 0.319737 0.047836 0.652911 -0.006963 0.002474 0.000122 15 C -0.030564 -0.057133 -0.047603 0.001705 -0.000148 -0.000013 16 H 0.002207 -0.000231 -0.007810 -0.000028 0.000000 0.000000 17 H 0.006698 0.001410 -0.004584 -0.000005 0.000000 0.000000 18 H -0.003940 0.000433 0.007153 0.000048 0.000000 0.000000 19 O 8.142020 0.209494 -0.063541 0.002592 0.000041 -0.000003 20 H 0.209494 0.518566 0.003900 -0.000331 0.000000 0.000000 21 H -0.063541 0.003900 0.610119 0.002377 -0.000010 0.000001 22 H 0.002592 -0.000331 0.002377 0.568180 -0.004813 0.000020 23 H 0.000041 0.000000 -0.000010 -0.004813 0.580455 -0.000135 24 H -0.000003 0.000000 0.000001 0.000020 -0.000135 0.600892 25 H 0.000003 0.000000 -0.000001 0.000017 -0.000097 -0.045906 25 1 C 0.426791 2 C -0.033808 3 H -0.004973 4 H -0.008161 5 H 0.008271 6 C -0.054421 7 C -0.003552 8 C 0.007903 9 C 0.002696 10 C -0.013819 11 C -0.008822 12 H 0.001780 13 H -0.000007 14 C 0.000735 15 C -0.000050 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 O 0.000003 20 H 0.000000 21 H -0.000001 22 H 0.000017 23 H -0.000097 24 H -0.045906 25 H 0.601841 Mulliken charges: 1 1 C -0.537383 2 C -0.410501 3 H 0.115842 4 H 0.123297 5 H 0.125147 6 C 1.013730 7 C -0.625585 8 C -0.297639 9 C 1.288146 10 C -0.615150 11 C -0.191642 12 H 0.086762 13 H 0.095520 14 C -0.545183 15 C -0.423691 16 H 0.128899 17 H 0.133690 18 H 0.136733 19 O -0.422318 20 H 0.259740 21 H 0.115269 22 H 0.098626 23 H 0.100229 24 H 0.123881 25 H 0.123582 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.289920 2 C -0.046215 6 C 1.013730 7 C -0.525357 8 C -0.199013 9 C 1.288146 10 C -0.519630 11 C -0.104880 14 C -0.429914 15 C -0.024369 19 O -0.162578 Electronic spatial extent (au): = 2411.0700 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0581 Y= 1.7741 Z= -0.2673 Tot= 1.7950 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.3937 YY= -68.4905 ZZ= -69.5928 XY= 4.7899 XZ= 0.1664 YZ= 2.3067 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.4320 YY= -2.6648 ZZ= -3.7671 XY= 4.7899 XZ= 0.1664 YZ= 2.3067 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 31.4232 YYY= 2.8508 ZZZ= 5.7037 XYY= -7.5748 XXY= 14.9673 XXZ= 10.4304 XZZ= 11.6922 YZZ= -2.2199 YYZ= -2.1822 XYZ= 2.0498 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2481.8144 YYYY= -517.9184 ZZZZ= -146.4149 XXXY= -1.1215 XXXZ= 56.1665 YYYX= 5.0814 YYYZ= 7.7866 ZZZX= 16.2333 ZZZY= -4.6906 XXYY= -563.2170 XXZZ= -430.5823 YYZZ= -116.3912 XXYZ= 0.2538 YYXZ= -5.1464 ZZXY= -9.1390 N-N= 5.840381772185D+02 E-N=-2.248463535964D+03 KE= 4.621104440360D+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 -0.023558426 0.000108963 0.011540675 2 6 0.012336413 -0.000005173 -0.010526315 3 1 -0.000097804 0.000000819 0.003647490 4 1 0.002376572 -0.000426167 0.003972248 5 1 0.002378622 0.000431962 0.004036858 6 6 -0.004709725 -0.000243804 -0.006738667 7 6 -0.013403246 -0.000300950 -0.027313692 8 6 0.022330761 0.001326834 -0.015633508 9 6 0.005334759 -0.001468739 0.006679807 10 6 0.012715174 -0.000049714 0.026577272 11 6 -0.025018827 0.000027084 0.015774473 12 1 -0.002843184 0.000056308 0.002928426 13 1 0.005788171 -0.000010144 0.008409520 14 6 0.011681134 -0.028789310 -0.013242189 15 6 -0.010641210 0.002826697 0.012646656 16 1 -0.000791693 0.001019240 -0.002186591 17 1 -0.002876325 -0.000280297 -0.003816316 18 1 -0.001061535 0.000121967 -0.002426721 19 8 -0.009851864 -0.009067112 -0.048768847 20 1 0.022342310 0.038646720 0.048336858 21 1 -0.005212730 -0.003437247 0.004367877 22 1 0.003087057 -0.000537455 -0.003627274 23 1 -0.005374371 0.000055653 -0.008630958 24 1 0.002493866 0.000413501 -0.003006665 25 1 0.002576102 -0.000419637 -0.003000415 ------------------------------------------------------------------- Cartesian Forces: Max 0.048768847 RMS 0.013289676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065649856 RMS 0.011237959 Search for a local minimum. Step number 1 out of a maximum of 135 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 0.00369 Eigenvalues --- 0.01110 0.01202 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.04356 Eigenvalues --- 0.05068 0.05326 0.05410 0.05720 0.05720 Eigenvalues --- 0.05720 0.05720 0.07359 0.08669 0.12376 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17084 0.19698 0.21983 0.22000 Eigenvalues --- 0.22978 0.24000 0.25000 0.25000 0.28519 Eigenvalues --- 0.28519 0.28519 0.28519 0.32377 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.38396 0.38761 0.39877 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 RFO step: Lambda=-4.80938187D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.814 Iteration 1 RMS(Cart)= 0.12722873 RMS(Int)= 0.00434275 Iteration 2 RMS(Cart)= 0.00701706 RMS(Int)= 0.00041667 Iteration 3 RMS(Cart)= 0.00000971 RMS(Int)= 0.00041658 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00112 0.00000 0.00274 0.00274 2.91292 R2 2.91018 0.00082 0.00000 0.00199 0.00199 2.91217 R3 2.05980 0.00184 0.00000 0.00378 0.00378 2.06358 R4 2.05980 0.00187 0.00000 0.00385 0.00385 2.06365 R5 2.05980 0.00112 0.00000 0.00231 0.00231 2.06211 R6 2.05980 -0.00015 0.00000 -0.00030 -0.00030 2.05950 R7 2.05980 -0.00013 0.00000 -0.00026 -0.00026 2.05954 R8 2.69191 -0.02314 0.00000 -0.04038 -0.04037 2.65154 R9 2.69191 -0.02634 0.00000 -0.04596 -0.04596 2.64596 R10 2.69191 -0.02769 0.00000 -0.04839 -0.04838 2.64353 R11 2.05980 -0.00947 0.00000 -0.01945 -0.01945 2.04036 R12 2.69191 -0.02793 0.00000 -0.04883 -0.04884 2.64308 R13 2.05980 -0.00470 0.00000 -0.00966 -0.00966 2.05014 R14 2.69191 -0.02352 0.00000 -0.04110 -0.04111 2.65080 R15 2.91018 -0.00168 0.00000 -0.00411 -0.00411 2.90607 R16 2.69191 -0.02790 0.00000 -0.04870 -0.04870 2.64321 R17 2.05980 -0.00933 0.00000 -0.01915 -0.01915 2.04065 R18 2.05980 -0.00406 0.00000 -0.00835 -0.00835 2.05145 R19 2.91018 -0.00423 0.00000 -0.01032 -0.01032 2.89986 R20 2.83459 -0.03018 0.00000 -0.06605 -0.06605 2.76854 R21 2.05980 0.00111 0.00000 0.00227 0.00227 2.06207 R22 2.05980 0.00148 0.00000 0.00303 0.00303 2.06283 R23 2.05980 -0.00031 0.00000 -0.00064 -0.00064 2.05916 R24 2.05980 0.00020 0.00000 0.00042 0.00042 2.06022 R25 1.98421 -0.06565 0.00000 -0.11956 -0.11956 1.86465 A1 1.91063 0.03778 0.00000 0.12377 0.12337 2.03400 A2 1.91063 -0.00881 0.00000 -0.02003 -0.02032 1.89031 A3 1.91063 -0.00886 0.00000 -0.02021 -0.02052 1.89012 A4 1.91063 -0.01150 0.00000 -0.03129 -0.03223 1.87840 A5 1.91063 -0.01143 0.00000 -0.03092 -0.03186 1.87877 A6 1.91063 0.00282 0.00000 -0.02132 -0.02273 1.88790 A7 1.91063 0.00264 0.00000 0.00810 0.00805 1.91868 A8 1.91063 0.00484 0.00000 0.02004 0.01983 1.93046 A9 1.91063 0.00494 0.00000 0.02044 0.02023 1.93086 A10 1.91063 -0.00448 0.00000 -0.01981 -0.01985 1.89078 A11 1.91063 -0.00452 0.00000 -0.01988 -0.01993 1.89070 A12 1.91063 -0.00342 0.00000 -0.00887 -0.00922 1.90141 A13 2.09440 0.02491 0.00000 0.06856 0.06855 2.16295 A14 2.09440 -0.01113 0.00000 -0.02982 -0.02983 2.06457 A15 2.09440 -0.01378 0.00000 -0.03874 -0.03873 2.05567 A16 2.09440 0.00485 0.00000 0.01335 0.01336 2.10775 A17 2.09440 0.00139 0.00000 0.00825 0.00824 2.10264 A18 2.09440 -0.00624 0.00000 -0.02160 -0.02160 2.07279 A19 2.09440 0.00832 0.00000 0.02378 0.02377 2.11817 A20 2.09440 -0.00339 0.00000 -0.00887 -0.00887 2.08552 A21 2.09440 -0.00493 0.00000 -0.01491 -0.01491 2.07949 A22 2.09440 -0.01239 0.00000 -0.03519 -0.03520 2.05919 A23 2.09440 -0.01378 0.00000 -0.03695 -0.03695 2.05745 A24 2.09440 0.02618 0.00000 0.07214 0.07215 2.16654 A25 2.09440 0.00401 0.00000 0.01079 0.01078 2.10518 A26 2.09440 0.00227 0.00000 0.01133 0.01133 2.10573 A27 2.09440 -0.00628 0.00000 -0.02212 -0.02211 2.07228 A28 2.09440 0.00899 0.00000 0.02601 0.02601 2.12041 A29 2.09440 -0.00488 0.00000 -0.01452 -0.01452 2.07987 A30 2.09440 -0.00411 0.00000 -0.01149 -0.01149 2.08290 A31 1.91063 0.02825 0.00000 0.11310 0.11266 2.02330 A32 1.91063 -0.01218 0.00000 -0.03221 -0.03469 1.87594 A33 1.91063 -0.00617 0.00000 -0.02266 -0.02407 1.88656 A34 1.91063 -0.00239 0.00000 0.00522 0.00473 1.91536 A35 1.91063 -0.00684 0.00000 -0.01926 -0.01948 1.89115 A36 1.91063 -0.00067 0.00000 -0.04418 -0.04530 1.86534 A37 1.91063 0.00063 0.00000 0.00020 0.00021 1.91084 A38 1.91063 0.00527 0.00000 0.02126 0.02113 1.93176 A39 1.91063 0.00280 0.00000 0.01258 0.01244 1.92307 A40 1.91063 -0.00400 0.00000 -0.01886 -0.01885 1.89179 A41 1.91063 -0.00214 0.00000 -0.00965 -0.00964 1.90099 A42 1.91063 -0.00256 0.00000 -0.00553 -0.00579 1.90484 A43 1.91063 -0.00861 0.00000 -0.03368 -0.03368 1.87696 D1 3.14159 -0.00001 0.00000 -0.00004 -0.00004 3.14155 D2 -1.04720 -0.00092 0.00000 -0.00708 -0.00715 -1.05435 D3 1.04720 0.00088 0.00000 0.00684 0.00692 1.05412 D4 1.04720 -0.00366 0.00000 -0.02525 -0.02531 1.02189 D5 -3.14159 -0.00457 0.00000 -0.03228 -0.03242 3.10917 D6 -1.04720 -0.00277 0.00000 -0.01837 -0.01835 -1.06554 D7 -1.04720 0.00370 0.00000 0.02551 0.02556 -1.02163 D8 1.04720 0.00279 0.00000 0.01847 0.01845 1.06565 D9 3.14159 0.00459 0.00000 0.03239 0.03252 -3.10907 D10 0.00000 0.00000 0.00000 0.00008 0.00009 0.00009 D11 -3.14159 -0.00004 0.00000 -0.00043 -0.00043 3.14116 D12 2.09440 0.00530 0.00000 0.03218 0.03164 2.12603 D13 -1.04720 0.00527 0.00000 0.03167 0.03111 -1.01608 D14 -2.09440 -0.00528 0.00000 -0.03203 -0.03148 -2.12588 D15 1.04720 -0.00532 0.00000 -0.03254 -0.03200 1.01519 D16 3.14159 -0.00009 0.00000 -0.00110 -0.00110 3.14049 D17 0.00000 -0.00005 0.00000 -0.00059 -0.00059 -0.00059 D18 0.00000 -0.00005 0.00000 -0.00060 -0.00058 -0.00058 D19 3.14159 -0.00001 0.00000 -0.00009 -0.00007 3.14152 D20 3.14159 -0.00002 0.00000 -0.00016 -0.00017 3.14142 D21 0.00000 -0.00001 0.00000 -0.00006 -0.00008 -0.00008 D22 0.00000 -0.00005 0.00000 -0.00067 -0.00066 -0.00066 D23 3.14159 -0.00004 0.00000 -0.00057 -0.00057 3.14103 D24 0.00000 0.00015 0.00000 0.00191 0.00192 0.00192 D25 3.14159 -0.00021 0.00000 -0.00263 -0.00264 3.13895 D26 3.14159 0.00011 0.00000 0.00140 0.00142 -3.14017 D27 0.00000 -0.00025 0.00000 -0.00314 -0.00315 -0.00315 D28 0.00000 -0.00015 0.00000 -0.00196 -0.00194 -0.00194 D29 3.14159 -0.00007 0.00000 -0.00084 -0.00087 3.14072 D30 -3.14159 0.00021 0.00000 0.00259 0.00261 -3.13898 D31 0.00000 0.00030 0.00000 0.00371 0.00368 0.00368 D32 0.00000 0.00005 0.00000 0.00069 0.00069 0.00069 D33 3.14159 0.00007 0.00000 0.00090 0.00090 -3.14069 D34 -3.14159 -0.00003 0.00000 -0.00043 -0.00046 3.14114 D35 0.00000 -0.00001 0.00000 -0.00022 -0.00024 -0.00024 D36 3.14159 -0.00065 0.00000 -0.00901 -0.00877 3.13283 D37 -1.04720 0.00625 0.00000 0.04692 0.04630 -1.00090 D38 1.04720 -0.00580 0.00000 -0.04080 -0.04044 1.00675 D39 0.00000 -0.00057 0.00000 -0.00788 -0.00763 -0.00763 D40 2.09440 0.00634 0.00000 0.04804 0.04744 2.14183 D41 -2.09440 -0.00572 0.00000 -0.03968 -0.03930 -2.13370 D42 0.00000 0.00005 0.00000 0.00062 0.00061 0.00061 D43 3.14159 0.00004 0.00000 0.00052 0.00051 -3.14108 D44 3.14159 0.00003 0.00000 0.00042 0.00040 -3.14119 D45 0.00000 0.00003 0.00000 0.00031 0.00031 0.00031 D46 3.14159 -0.00139 0.00000 0.00142 0.00200 -3.13959 D47 -1.04720 -0.00268 0.00000 -0.00854 -0.00804 -1.05523 D48 1.04720 -0.00088 0.00000 0.00541 0.00606 1.05326 D49 1.04720 -0.00231 0.00000 -0.03158 -0.03227 1.01493 D50 3.14159 -0.00360 0.00000 -0.04155 -0.04231 3.09929 D51 -1.04720 -0.00179 0.00000 -0.02759 -0.02821 -1.07541 D52 -1.04720 0.00416 0.00000 0.03113 0.03124 -1.01596 D53 1.04720 0.00287 0.00000 0.02117 0.02120 1.06840 D54 3.14159 0.00468 0.00000 0.03512 0.03530 -3.10630 D55 -2.09440 -0.01368 0.00000 -0.06522 -0.06393 -2.15832 D56 0.00000 0.01199 0.00000 0.05677 0.05605 0.05605 D57 2.09440 0.00174 0.00000 0.00932 0.00875 2.10315 Item Value Threshold Converged? Maximum Force 0.065650 0.000450 NO RMS Force 0.011238 0.000300 NO Maximum Displacement 0.395817 0.001800 NO RMS Displacement 0.125193 0.001200 NO Predicted change in Energy=-2.605978D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035845 0.000961 0.072513 2 6 0 0.147123 0.000509 1.603067 3 1 0 1.209877 0.003656 1.850680 4 1 0 -0.310300 0.885838 2.044322 5 1 0 -0.304794 -0.888049 2.043560 6 6 0 -1.486490 -0.003265 -0.447542 7 6 0 -2.616592 -0.007281 0.384109 8 6 0 -3.905375 -0.009660 -0.159898 9 6 0 -4.111554 -0.010426 -1.543275 10 6 0 -2.983374 -0.006331 -2.376873 11 6 0 -1.695104 -0.002464 -1.832094 12 1 0 -0.836591 0.001155 -2.496497 13 1 0 -3.092703 -0.005906 -3.451188 14 6 0 -5.562005 -0.014256 -2.054236 15 6 0 -5.736305 -0.002864 -3.578803 16 1 0 -6.800091 -0.004663 -3.823663 17 1 0 -5.285541 0.890084 -4.011027 18 1 0 -5.271175 -0.886064 -4.017207 19 8 0 -6.224613 -1.192398 -1.489173 20 1 0 -6.580378 -1.722864 -2.241286 21 1 0 -6.068128 0.861092 -1.643960 22 1 0 -4.764638 -0.015253 0.502384 23 1 0 -2.506031 -0.008115 1.458143 24 1 0 0.463288 -0.881647 -0.332864 25 1 0 0.458078 0.887155 -0.331525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541452 0.000000 3 H 2.171107 1.091222 0.000000 4 H 2.178615 1.089839 1.768242 0.000000 5 H 2.178921 1.089862 1.768210 1.773895 0.000000 6 C 1.541054 2.621775 3.542918 2.895396 2.895658 7 C 2.599503 3.020603 4.097903 2.978750 2.978916 8 C 3.876518 4.419377 5.496217 4.311040 4.311725 9 C 4.384325 5.294896 6.311636 5.303176 5.303492 10 C 3.832424 5.063594 5.954465 5.242924 5.243323 11 C 2.526000 3.897966 4.690604 4.211100 4.211640 12 H 2.690912 4.215937 4.804788 4.656038 4.656781 13 H 4.664857 6.003500 6.828036 6.223954 6.224376 14 C 5.921295 6.780135 7.817101 6.722258 6.722627 15 C 6.769591 7.840058 8.816392 7.864531 7.867390 16 H 7.806103 8.815510 9.816202 8.794522 8.797361 17 H 6.710078 7.862776 8.794079 7.837110 8.039131 18 H 6.702336 7.856937 8.787931 8.030694 7.835678 19 O 6.493367 7.182200 8.237524 7.196093 6.900514 20 H 7.152353 7.937780 8.967337 8.030295 7.644591 21 H 6.330446 7.064923 8.118932 6.837881 7.062104 22 H 4.748319 5.033602 6.124793 4.799028 4.798667 23 H 2.832291 2.657124 3.736602 2.442129 2.441811 24 H 1.091999 2.150811 2.471643 3.061610 2.497475 25 H 1.092038 2.150692 2.471394 2.497009 3.061756 6 7 8 9 10 6 C 0.000000 7 C 1.403135 0.000000 8 C 2.435936 1.398896 0.000000 9 C 2.844581 2.439207 1.398657 0.000000 10 C 2.441923 2.785238 2.401057 1.402744 0.000000 11 C 1.400180 2.400150 2.771568 2.433662 1.398728 12 H 2.149560 3.386202 3.857104 3.410887 2.150126 13 H 3.406143 3.864736 3.390138 2.162917 1.079864 14 C 4.380800 3.823746 2.516537 1.537824 2.598748 15 C 5.278799 5.043540 3.878306 2.604467 3.003877 16 H 6.295439 5.933550 4.669323 3.525398 4.081732 17 H 5.284817 5.219749 4.188746 2.877319 2.962093 18 H 5.276901 5.214466 4.184773 2.869112 2.949349 19 O 4.994881 4.234561 2.923133 2.421777 3.563761 20 H 5.667648 5.054456 3.797748 3.084600 3.987895 21 H 4.813516 4.096369 2.763720 2.144263 3.287140 22 H 3.413027 2.151315 1.084888 2.147385 3.385720 23 H 2.161278 1.079710 2.139210 3.403853 3.864609 24 H 2.141575 3.280888 4.458194 4.811788 4.101662 25 H 2.141881 3.281119 4.457965 4.812019 4.101872 11 12 13 14 15 11 C 0.000000 12 H 1.085582 0.000000 13 H 2.138869 2.449801 0.000000 14 C 3.873294 4.746090 2.837075 0.000000 15 C 4.402533 5.017828 2.646682 1.534540 0.000000 16 H 5.479712 6.109397 3.726052 2.159588 1.091605 17 H 4.293674 4.783007 2.434082 2.173314 1.089661 18 H 4.282961 4.771295 2.416774 2.167460 1.090222 19 O 4.695742 5.609818 3.881510 1.465048 2.453566 20 H 5.195491 6.002372 4.071325 1.997853 2.336624 21 H 4.461442 5.369850 3.587605 1.091202 2.144795 22 H 3.856422 4.941975 4.292573 2.678078 4.195280 23 H 3.388701 4.292586 4.944260 4.655729 5.983771 24 H 2.771157 2.674011 4.809983 6.326108 7.052895 25 H 2.771159 2.673625 4.810187 6.326269 7.050343 16 17 18 19 20 16 H 0.000000 17 H 1.769050 0.000000 18 H 1.775362 1.776216 0.000000 19 O 2.681740 3.402695 2.719161 0.000000 20 H 2.346147 3.411171 2.359691 0.986730 0.000000 21 H 2.456910 2.493249 3.052866 2.065253 2.701117 22 H 4.780989 4.632694 4.630507 2.735598 3.706828 23 H 6.807087 6.200343 6.196472 4.890506 5.764238 24 H 8.106260 7.051025 6.816046 6.794236 7.345948 25 H 8.103789 6.821137 7.039382 7.093874 7.745919 21 22 23 24 25 21 H 0.000000 22 H 2.659673 0.000000 23 H 4.802821 2.452515 0.000000 24 H 6.885892 5.364652 3.575978 0.000000 25 H 6.656916 5.365306 3.576361 1.768810 0.000000 Stoichiometry C10H14O Framework group C1[X(C10H14O)] Deg. of freedom 69 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 -3.247434 0.576907 0.157192 2 6 0 -4.174678 -0.646280 0.015393 3 1 0 -5.215820 -0.338606 0.125511 4 1 0 -4.055127 -1.106617 -0.965192 5 1 0 -3.953163 -1.387143 0.783412 6 6 0 -1.734758 0.313080 0.026605 7 6 0 -1.178087 -0.953201 -0.208851 8 6 0 0.206939 -1.117067 -0.317310 9 6 0 1.080277 -0.031636 -0.193371 10 6 0 0.526237 1.235388 0.041965 11 6 0 -0.858823 1.398579 0.148807 12 1 0 -1.265350 2.388607 0.330663 13 1 0 1.160604 2.103312 0.143906 14 6 0 2.588190 -0.303102 -0.325311 15 6 0 3.504292 0.920938 -0.193800 16 1 0 4.544860 0.610613 -0.305680 17 1 0 3.279353 1.654849 -0.967194 18 1 0 3.376536 1.382938 0.785393 19 8 0 2.946124 -1.300129 0.686710 20 1 0 3.662841 -0.913941 1.244216 21 1 0 2.765909 -0.762276 -1.299116 22 1 0 0.615297 -2.105957 -0.497090 23 1 0 -1.813350 -1.820347 -0.310196 24 1 0 -3.421154 1.027300 1.136696 25 1 0 -3.523359 1.306663 -0.606921 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0223806 0.5277821 0.4664376 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 403 symmetry adapted cartesian basis functions of A symmetry. There are 381 symmetry adapted basis functions of A symmetry. 381 basis functions, 574 primitive gaussians, 403 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 584.8667900260 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 381 RedAO= T EigKep= 1.05D-06 NBF= 381 NBsUse= 380 1.00D-06 EigRej= 7.38D-07 NBFU= 380 Initial guess from the checkpoint file: "/scratch/webmo-13362/402261/Gau-17395.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.003373 0.002242 0.002914 Ang= -0.57 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -464.857877883 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0049 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 -0.012177771 0.000040893 0.006626300 2 6 -0.002821186 -0.000039121 -0.010087476 3 1 -0.000076422 0.000006659 0.000539936 4 1 -0.000237252 0.000414230 0.002547083 5 1 -0.000258938 -0.000382019 0.002425720 6 6 0.004375695 -0.000108657 0.002786889 7 6 -0.000933242 -0.000223699 -0.009154577 8 6 0.005965834 0.001070767 -0.001130732 9 6 -0.002011047 0.001140977 -0.003047286 10 6 0.000346147 0.000061074 0.008968816 11 6 -0.006753337 -0.000126763 0.001925709 12 1 -0.000460490 -0.000003510 -0.000247579 13 1 -0.000560521 0.000112375 -0.002065668 14 6 0.005430419 -0.013427980 -0.002774296 15 6 0.002590273 0.001617961 0.010374848 16 1 -0.000187857 0.000596084 -0.000361183 17 1 0.000091892 0.000264523 -0.001943469 18 1 0.001069779 -0.000613771 -0.002377634 19 8 -0.005873138 -0.001757683 -0.019927552 20 1 0.008133176 0.011255086 0.017979918 21 1 -0.001780133 0.000489420 0.002339637 22 1 0.000741162 -0.000381914 -0.000158424 23 1 0.000764487 0.000006990 0.001989979 24 1 0.002291276 0.000878527 -0.002635988 25 1 0.002331192 -0.000890451 -0.002592969 ------------------------------------------------------------------- Cartesian Forces: Max 0.019927552 RMS 0.005100291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022690674 RMS 0.003308060 Search for a local minimum. Step number 2 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.06D-02 DEPred=-2.61D-02 R= 7.91D-01 TightC=F SS= 1.41D+00 RLast= 3.46D-01 DXNew= 5.0454D-01 1.0378D+00 Trust test= 7.91D-01 RLast= 3.46D-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 0.00369 Eigenvalues --- 0.01086 0.01183 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.03601 Eigenvalues --- 0.04236 0.05181 0.05419 0.05507 0.05575 Eigenvalues --- 0.05603 0.05666 0.08220 0.09792 0.13147 Eigenvalues --- 0.15829 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16133 0.18429 0.20391 0.22001 0.22954 Eigenvalues --- 0.23183 0.24222 0.24994 0.26527 0.28479 Eigenvalues --- 0.28519 0.28519 0.30021 0.33170 0.34648 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.35333 0.38175 0.38720 0.38796 Eigenvalues --- 0.41439 0.41790 0.41790 0.43310 RFO step: Lambda=-4.90587030D-03 EMin= 2.36823954D-03 Quartic linear search produced a step of 0.14383. Iteration 1 RMS(Cart)= 0.03109856 RMS(Int)= 0.00034816 Iteration 2 RMS(Cart)= 0.00040628 RMS(Int)= 0.00010325 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00010325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91292 -0.00494 0.00039 -0.01960 -0.01920 2.89372 R2 2.91217 -0.01138 0.00029 -0.04492 -0.04463 2.86754 R3 2.06358 0.00131 0.00054 0.00405 0.00459 2.06817 R4 2.06365 0.00129 0.00055 0.00396 0.00452 2.06817 R5 2.06211 0.00005 0.00033 0.00002 0.00036 2.06247 R6 2.05950 0.00147 -0.00004 0.00478 0.00474 2.06424 R7 2.05954 0.00140 -0.00004 0.00453 0.00449 2.06403 R8 2.65154 -0.00791 -0.00581 -0.01915 -0.02495 2.62659 R9 2.64596 -0.00437 -0.00661 -0.00929 -0.01590 2.63005 R10 2.64353 -0.00764 -0.00696 -0.01797 -0.02493 2.61861 R11 2.04036 0.00206 -0.00280 0.00773 0.00493 2.04528 R12 2.64308 -0.00437 -0.00702 -0.00912 -0.01614 2.62694 R13 2.05014 -0.00068 -0.00139 -0.00167 -0.00306 2.04708 R14 2.65080 -0.00823 -0.00591 -0.01998 -0.02589 2.62491 R15 2.90607 -0.01004 -0.00059 -0.03928 -0.03987 2.86619 R16 2.64321 -0.00751 -0.00701 -0.01761 -0.02462 2.61860 R17 2.04065 0.00211 -0.00276 0.00789 0.00513 2.04578 R18 2.05145 -0.00021 -0.00120 -0.00023 -0.00143 2.05002 R19 2.89986 -0.00604 -0.00148 -0.02321 -0.02469 2.87517 R20 2.76854 -0.00941 -0.00950 -0.02906 -0.03856 2.72998 R21 2.06207 0.00210 0.00033 0.00666 0.00698 2.06906 R22 2.06283 0.00026 0.00044 0.00068 0.00112 2.06395 R23 2.05916 0.00102 -0.00009 0.00334 0.00325 2.06241 R24 2.06022 0.00192 0.00006 0.00617 0.00624 2.06646 R25 1.86465 -0.02269 -0.01720 -0.05762 -0.07482 1.78983 A1 2.03400 -0.00397 0.01774 -0.02122 -0.00357 2.03043 A2 1.89031 0.00212 -0.00292 0.01709 0.01413 1.90444 A3 1.89012 0.00209 -0.00295 0.01732 0.01431 1.90443 A4 1.87840 0.00109 -0.00464 0.00788 0.00307 1.88147 A5 1.87877 0.00116 -0.00458 0.00894 0.00419 1.88295 A6 1.88790 -0.00256 -0.00327 -0.03245 -0.03592 1.85198 A7 1.91868 -0.00015 0.00116 -0.00229 -0.00113 1.91755 A8 1.93046 0.00248 0.00285 0.01651 0.01921 1.94968 A9 1.93086 0.00231 0.00291 0.01531 0.01807 1.94893 A10 1.89078 -0.00127 -0.00286 -0.00845 -0.01131 1.87947 A11 1.89070 -0.00120 -0.00287 -0.00809 -0.01096 1.87974 A12 1.90141 -0.00234 -0.00133 -0.01407 -0.01567 1.88574 A13 2.16295 -0.00310 0.00986 -0.01770 -0.00784 2.15511 A14 2.06457 0.00314 -0.00429 0.01570 0.01141 2.07598 A15 2.05567 -0.00004 -0.00557 0.00200 -0.00357 2.05210 A16 2.10775 0.00033 0.00192 0.00099 0.00292 2.11068 A17 2.10264 -0.00073 0.00119 -0.00525 -0.00407 2.09857 A18 2.07279 0.00040 -0.00311 0.00425 0.00114 2.07393 A19 2.11817 -0.00048 0.00342 -0.00374 -0.00035 2.11782 A20 2.08552 -0.00009 -0.00128 -0.00063 -0.00195 2.08358 A21 2.07949 0.00057 -0.00214 0.00432 0.00213 2.08162 A22 2.05919 0.00032 -0.00506 0.00342 -0.00165 2.05754 A23 2.05745 0.00235 -0.00531 0.01255 0.00723 2.06468 A24 2.16654 -0.00267 0.01038 -0.01597 -0.00560 2.16095 A25 2.10518 0.00007 0.00155 -0.00020 0.00135 2.10652 A26 2.10573 -0.00039 0.00163 -0.00328 -0.00164 2.10408 A27 2.07228 0.00032 -0.00318 0.00347 0.00030 2.07258 A28 2.12041 -0.00021 0.00374 -0.00248 0.00126 2.12167 A29 2.07987 0.00059 -0.00209 0.00471 0.00262 2.08249 A30 2.08290 -0.00038 -0.00165 -0.00223 -0.00388 2.07903 A31 2.02330 -0.00400 0.01620 -0.02014 -0.00439 2.01891 A32 1.87594 0.00151 -0.00499 0.01981 0.01418 1.89012 A33 1.88656 0.00076 -0.00346 -0.00553 -0.00917 1.87739 A34 1.91536 0.00335 0.00068 0.02905 0.02951 1.94488 A35 1.89115 0.00103 -0.00280 0.00249 -0.00020 1.89095 A36 1.86534 -0.00270 -0.00652 -0.02758 -0.03414 1.83120 A37 1.91084 -0.00022 0.00003 -0.00145 -0.00143 1.90941 A38 1.93176 0.00182 0.00304 0.00990 0.01287 1.94463 A39 1.92307 0.00207 0.00179 0.01511 0.01680 1.93987 A40 1.89179 -0.00111 -0.00271 -0.00954 -0.01223 1.87956 A41 1.90099 -0.00060 -0.00139 -0.00059 -0.00201 1.89899 A42 1.90484 -0.00205 -0.00083 -0.01401 -0.01499 1.88985 A43 1.87696 0.00205 -0.00484 0.01603 0.01119 1.88815 D1 3.14155 -0.00003 -0.00001 -0.00147 -0.00148 3.14008 D2 -1.05435 -0.00014 -0.00103 -0.00301 -0.00411 -1.05846 D3 1.05412 0.00009 0.00100 0.00038 0.00145 1.05557 D4 1.02189 -0.00038 -0.00364 -0.01059 -0.01425 1.00764 D5 3.10917 -0.00048 -0.00466 -0.01213 -0.01688 3.09229 D6 -1.06554 -0.00026 -0.00264 -0.00874 -0.01133 -1.07687 D7 -1.02163 0.00038 0.00368 0.00923 0.01292 -1.00871 D8 1.06565 0.00028 0.00265 0.00769 0.01029 1.07594 D9 -3.10907 0.00050 0.00468 0.01108 0.01585 -3.09322 D10 0.00009 0.00002 0.00001 0.00159 0.00161 0.00170 D11 3.14116 0.00000 -0.00006 0.00066 0.00060 -3.14143 D12 2.12603 0.00093 0.00455 0.01566 0.02013 2.14616 D13 -1.01608 0.00092 0.00448 0.01473 0.01912 -0.99697 D14 -2.12588 -0.00091 -0.00453 -0.01361 -0.01805 -2.14393 D15 1.01519 -0.00093 -0.00460 -0.01454 -0.01906 0.99613 D16 3.14049 -0.00003 -0.00016 -0.00164 -0.00180 3.13869 D17 -0.00059 -0.00003 -0.00009 -0.00148 -0.00156 -0.00215 D18 -0.00058 -0.00002 -0.00008 -0.00072 -0.00081 -0.00139 D19 3.14152 -0.00002 -0.00001 -0.00056 -0.00057 3.14095 D20 3.14142 -0.00001 -0.00002 -0.00032 -0.00034 3.14108 D21 -0.00008 -0.00001 -0.00001 -0.00035 -0.00036 -0.00043 D22 -0.00066 -0.00002 -0.00009 -0.00120 -0.00130 -0.00196 D23 3.14103 -0.00002 -0.00008 -0.00122 -0.00131 3.13972 D24 0.00192 0.00012 0.00028 0.00588 0.00616 0.00808 D25 3.13895 -0.00018 -0.00038 -0.00901 -0.00937 3.12958 D26 -3.14017 0.00011 0.00020 0.00572 0.00592 -3.13425 D27 -0.00315 -0.00019 -0.00045 -0.00917 -0.00961 -0.01276 D28 -0.00194 -0.00017 -0.00028 -0.00883 -0.00911 -0.01105 D29 3.14072 -0.00012 -0.00013 -0.00563 -0.00575 3.13497 D30 -3.13898 0.00013 0.00038 0.00602 0.00642 -3.13256 D31 0.00368 0.00018 0.00053 0.00922 0.00977 0.01345 D32 0.00069 0.00013 0.00010 0.00686 0.00696 0.00765 D33 -3.14069 0.00010 0.00013 0.00561 0.00573 -3.13496 D34 3.14114 0.00008 -0.00007 0.00346 0.00341 -3.13864 D35 -0.00024 0.00006 -0.00003 0.00221 0.00219 0.00194 D36 3.13283 -0.00125 -0.00126 -0.02314 -0.02433 3.10850 D37 -1.00090 0.00156 0.00666 0.01654 0.02310 -0.97780 D38 1.00675 -0.00045 -0.00582 -0.00830 -0.01409 0.99266 D39 -0.00763 -0.00120 -0.00110 -0.01974 -0.02076 -0.02839 D40 2.14183 0.00161 0.00682 0.01994 0.02667 2.16850 D41 -2.13370 -0.00040 -0.00565 -0.00490 -0.01052 -2.14422 D42 0.00061 -0.00003 0.00009 -0.00196 -0.00188 -0.00127 D43 -3.14108 -0.00004 0.00007 -0.00193 -0.00186 3.14024 D44 -3.14119 -0.00001 0.00006 -0.00073 -0.00067 3.14132 D45 0.00031 -0.00001 0.00004 -0.00070 -0.00066 -0.00035 D46 -3.13959 0.00115 0.00029 0.01999 0.02042 -3.11917 D47 -1.05523 0.00077 -0.00116 0.01341 0.01234 -1.04289 D48 1.05326 0.00075 0.00087 0.01229 0.01332 1.06658 D49 1.01493 -0.00062 -0.00464 -0.01485 -0.01961 0.99532 D50 3.09929 -0.00101 -0.00609 -0.02142 -0.02769 3.07160 D51 -1.07541 -0.00102 -0.00406 -0.02255 -0.02671 -1.10212 D52 -1.01596 0.00020 0.00449 0.00080 0.00532 -1.01064 D53 1.06840 -0.00019 0.00305 -0.00578 -0.00276 1.06563 D54 -3.10630 -0.00020 0.00508 -0.00690 -0.00178 -3.10808 D55 -2.15832 0.00091 -0.00920 0.02563 0.01637 -2.14195 D56 0.05605 -0.00084 0.00806 0.03324 0.04158 0.09762 D57 2.10315 0.00064 0.00126 0.03603 0.03707 2.14022 Item Value Threshold Converged? Maximum Force 0.022691 0.000450 NO RMS Force 0.003308 0.000300 NO Maximum Displacement 0.123802 0.001800 NO RMS Displacement 0.031341 0.001200 NO Predicted change in Energy=-2.632317D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.068872 0.002335 0.058696 2 6 0 0.099656 0.002671 1.580685 3 1 0 1.160686 0.006811 1.836373 4 1 0 -0.355185 0.884594 2.037359 5 1 0 -0.348261 -0.883263 2.036182 6 6 0 -1.494625 -0.005251 -0.460706 7 6 0 -2.611852 -0.009699 0.366152 8 6 0 -3.891497 -0.013134 -0.165524 9 6 0 -4.103669 -0.021858 -1.539326 10 6 0 -2.989579 -0.013504 -2.368887 11 6 0 -1.710625 -0.006106 -1.835607 12 1 0 -0.858665 -0.000941 -2.507162 13 1 0 -3.104917 -0.013600 -3.445305 14 6 0 -5.533205 -0.033986 -2.046015 15 6 0 -5.696923 0.002243 -3.558221 16 1 0 -6.760146 0.013041 -3.807887 17 1 0 -5.246564 0.899393 -3.986487 18 1 0 -5.233824 -0.870878 -4.026184 19 8 0 -6.209238 -1.172845 -1.468979 20 1 0 -6.542658 -1.707955 -2.175773 21 1 0 -6.041002 0.839151 -1.623433 22 1 0 -4.744382 -0.027909 0.502185 23 1 0 -2.493732 -0.009831 1.442005 24 1 0 0.443832 -0.869942 -0.358483 25 1 0 0.435988 0.879409 -0.357991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531290 0.000000 3 H 2.161473 1.091411 0.000000 4 H 2.185284 1.092347 1.763170 0.000000 5 H 2.184671 1.092239 1.763257 1.767871 0.000000 6 C 1.517434 2.590188 3.511039 2.886257 2.884355 7 C 2.561527 2.971114 4.048934 2.947073 2.945498 8 C 3.829227 4.356466 5.434386 4.261937 4.261356 9 C 4.339798 5.234789 6.253767 5.259797 5.256364 10 C 3.797887 5.014255 5.908412 5.211681 5.209383 11 C 2.506753 3.866296 4.661333 4.198861 4.197164 12 H 2.684663 4.198676 4.790004 4.657289 4.656284 13 H 4.636361 5.960715 6.789102 6.198982 6.196948 14 C 5.855772 6.699509 7.738396 6.658049 6.653514 15 C 6.690071 7.746528 8.725163 7.786092 7.790357 16 H 7.728112 8.723170 9.726113 8.714931 8.721741 17 H 6.631494 7.770430 8.703749 7.759673 7.965160 18 H 6.642701 7.787559 8.719499 7.978054 7.785959 19 O 6.435754 7.105240 8.162887 7.127229 6.835281 20 H 7.058884 7.820329 8.853205 7.921907 7.535996 21 H 6.260683 6.976657 8.032892 6.762542 6.983322 22 H 4.696594 4.962742 6.054015 4.738615 4.733990 23 H 2.791708 2.597123 3.675673 2.393287 2.391438 24 H 1.094427 2.154132 2.469811 3.075206 2.522302 25 H 1.094428 2.154125 2.470192 2.522635 3.074756 6 7 8 9 10 6 C 0.000000 7 C 1.389933 0.000000 8 C 2.414993 1.385707 0.000000 9 C 2.823262 2.420023 1.390117 0.000000 10 C 2.424069 2.761002 2.380812 1.389043 0.000000 11 C 1.391764 2.379069 2.746895 2.411368 1.385701 12 H 2.142999 3.365959 3.831643 3.386325 2.135433 13 H 3.391303 3.843219 3.372784 2.151820 1.082579 14 C 4.338682 3.788594 2.496375 1.516724 2.564117 15 C 5.220533 4.991845 3.843201 2.571960 2.957106 16 H 6.239364 5.884850 4.636446 3.493487 4.035913 17 H 5.227481 5.168522 4.155559 2.853684 2.923011 18 H 5.238659 5.187387 4.176393 2.860515 2.918622 19 O 4.960591 4.202594 2.901008 2.400653 3.538376 20 H 5.596722 4.979627 3.733922 3.032598 3.941171 21 H 4.768070 4.054388 2.733543 2.121714 3.254828 22 H 3.389483 2.136942 1.083266 2.139700 3.364907 23 H 2.149081 1.082318 2.130237 3.388271 3.843017 24 H 2.125030 3.256121 4.423396 4.774244 4.069831 25 H 2.126132 3.256413 4.422760 4.776643 4.071303 11 12 13 14 15 11 C 0.000000 12 H 1.084826 0.000000 13 H 2.129609 2.434321 0.000000 14 C 3.828468 4.697347 2.802679 0.000000 15 C 4.342585 4.951109 2.594513 1.521474 0.000000 16 H 5.421062 6.043141 3.673265 2.147507 1.092196 17 H 4.236635 4.717272 2.390207 2.172278 1.091382 18 H 4.237852 4.712349 2.367402 2.170503 1.093522 19 O 4.661889 5.574927 3.858305 1.444642 2.451169 20 H 5.134252 5.944030 4.037402 1.959082 2.356100 21 H 4.417199 5.323847 3.559073 1.094898 2.135934 22 H 3.830069 4.914844 4.274427 2.667508 4.170748 23 H 3.369868 4.274277 4.925379 4.626583 5.938253 24 H 2.751325 2.658662 4.780733 6.266702 6.979105 25 H 2.752350 2.658962 4.781943 6.270166 6.973055 16 17 18 19 20 16 H 0.000000 17 H 1.763079 0.000000 18 H 1.777252 1.770762 0.000000 19 O 2.679610 3.399817 2.753527 0.000000 20 H 2.381789 3.428820 2.416147 0.947137 0.000000 21 H 2.443658 2.493749 3.057605 2.024916 2.654145 22 H 4.758329 4.610884 4.632091 2.709643 3.637005 23 H 6.764923 6.154129 6.176617 4.861216 5.689090 24 H 8.035878 6.976644 6.759275 6.751910 7.267452 25 H 8.027248 6.742238 6.976095 7.043086 7.661611 21 22 23 24 25 21 H 0.000000 22 H 2.636525 0.000000 23 H 4.764536 2.439061 0.000000 24 H 6.824527 5.326100 3.551174 0.000000 25 H 6.599573 5.329105 3.551618 1.749368 0.000000 Stoichiometry C10H14O Framework group C1[X(C10H14O)] Deg. of freedom 69 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 -3.211817 0.573464 0.153186 2 6 0 -4.122806 -0.648995 0.009865 3 1 0 -5.166445 -0.348587 0.118274 4 1 0 -4.013521 -1.121809 -0.968769 5 1 0 -3.912434 -1.400472 0.774073 6 6 0 -1.720860 0.320219 0.028598 7 6 0 -1.173355 -0.935895 -0.204484 8 6 0 0.197561 -1.106488 -0.312516 9 6 0 1.072133 -0.033773 -0.182791 10 6 0 0.528457 1.223750 0.046321 11 6 0 -0.842909 1.393265 0.150183 12 1 0 -1.239888 2.386590 0.330630 13 1 0 1.169418 2.090235 0.148053 14 6 0 2.560229 -0.300496 -0.304784 15 6 0 3.459948 0.921784 -0.197916 16 1 0 4.501547 0.617532 -0.321986 17 1 0 3.233095 1.652903 -0.975809 18 1 0 3.348692 1.409725 0.774363 19 8 0 2.921359 -1.308252 0.665269 20 1 0 3.596610 -0.951012 1.225166 21 1 0 2.732850 -0.771387 -1.278060 22 1 0 0.597852 -2.098507 -0.483199 23 1 0 -1.816418 -1.800571 -0.305563 24 1 0 -3.391438 1.042262 1.125676 25 1 0 -3.490273 1.318100 -0.598980 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0505147 0.5396316 0.4755879 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 403 symmetry adapted cartesian basis functions of A symmetry. There are 381 symmetry adapted basis functions of A symmetry. 381 basis functions, 574 primitive gaussians, 403 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 589.9388934173 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 381 RedAO= T EigKep= 2.55D-06 NBF= 381 NBsUse= 379 1.00D-06 EigRej= 9.39D-07 NBFU= 379 Initial guess from the checkpoint file: "/scratch/webmo-13362/402261/Gau-17395.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001087 -0.000134 0.000350 Ang= -0.13 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -464.859664351 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002255250 -0.000036499 0.002703235 2 6 0.000535527 -0.000007949 -0.002509250 3 1 0.000231196 -0.000005536 0.000603404 4 1 -0.000050360 -0.000006177 0.000133708 5 1 -0.000049448 -0.000016908 0.000137297 6 6 0.004718124 0.000053229 0.000339501 7 6 -0.000295553 0.000107332 0.003837771 8 6 -0.002422003 -0.000488485 0.002591103 9 6 -0.002904010 0.000860659 -0.001253711 10 6 0.000093386 -0.000126608 -0.003577010 11 6 0.002619465 0.000078479 -0.002374583 12 1 0.000571753 0.000014018 -0.000343369 13 1 -0.000065823 -0.000016195 -0.000314744 14 6 -0.000668148 0.000391333 0.002344912 15 6 -0.000595759 -0.000410136 0.001321847 16 1 -0.000087822 -0.000170158 -0.000739113 17 1 0.000019223 -0.000134381 0.000180896 18 1 -0.000134905 0.000049147 -0.000615859 19 8 0.003945378 0.008602183 0.008692795 20 1 -0.005558981 -0.010603274 -0.010905210 21 1 0.000146116 0.001741719 -0.000660324 22 1 -0.000563809 0.000041089 0.000297188 23 1 0.000130975 0.000066338 0.000323756 24 1 0.001347641 0.000099995 -0.000108801 25 1 0.001293089 -0.000083216 -0.000105439 ------------------------------------------------------------------- Cartesian Forces: Max 0.010905210 RMS 0.002709053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016081378 RMS 0.001880784 Search for a local minimum. Step number 3 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.79D-03 DEPred=-2.63D-03 R= 6.79D-01 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 8.4853D-01 5.4780D-01 Trust test= 6.79D-01 RLast= 1.83D-01 DXMaxT set to 5.48D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00366 Eigenvalues --- 0.01085 0.01182 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01768 0.03536 Eigenvalues --- 0.04036 0.05025 0.05162 0.05316 0.05406 Eigenvalues --- 0.05534 0.05606 0.08328 0.09887 0.13178 Eigenvalues --- 0.15296 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16062 Eigenvalues --- 0.16181 0.18798 0.20642 0.21984 0.22952 Eigenvalues --- 0.23144 0.23788 0.24992 0.26683 0.28453 Eigenvalues --- 0.28519 0.28576 0.31491 0.33137 0.34673 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34826 0.36897 0.38120 0.38749 0.41228 Eigenvalues --- 0.41757 0.41790 0.42474 0.52980 RFO step: Lambda=-5.73620850D-04 EMin= 2.36796735D-03 Quartic linear search produced a step of -0.25477. Iteration 1 RMS(Cart)= 0.01579298 RMS(Int)= 0.00086987 Iteration 2 RMS(Cart)= 0.00089442 RMS(Int)= 0.00002129 Iteration 3 RMS(Cart)= 0.00000243 RMS(Int)= 0.00002120 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89372 -0.00155 0.00489 -0.00894 -0.00405 2.88967 R2 2.86754 0.00128 0.01137 -0.00862 0.00275 2.87028 R3 2.06817 0.00059 -0.00117 0.00245 0.00128 2.06945 R4 2.06817 0.00057 -0.00115 0.00238 0.00123 2.06940 R5 2.06247 0.00037 -0.00009 0.00086 0.00077 2.06324 R6 2.06424 0.00008 -0.00121 0.00140 0.00019 2.06443 R7 2.06403 0.00009 -0.00114 0.00136 0.00021 2.06425 R8 2.62659 0.00529 0.00636 0.00229 0.00865 2.63524 R9 2.63005 0.00415 0.00405 0.00268 0.00673 2.63678 R10 2.61861 0.00453 0.00635 0.00095 0.00730 2.62591 R11 2.04528 0.00034 -0.00126 0.00185 0.00060 2.04588 R12 2.62694 0.00440 0.00411 0.00302 0.00713 2.63407 R13 2.04708 0.00063 0.00078 0.00041 0.00119 2.04827 R14 2.62491 0.00515 0.00660 0.00180 0.00840 2.63331 R15 2.86619 0.00290 0.01016 -0.00337 0.00679 2.87299 R16 2.61860 0.00461 0.00627 0.00116 0.00743 2.62603 R17 2.04578 0.00032 -0.00131 0.00188 0.00057 2.04635 R18 2.05002 0.00066 0.00036 0.00092 0.00129 2.05131 R19 2.87517 -0.00007 0.00629 -0.00681 -0.00052 2.87465 R20 2.72998 0.00145 0.00982 -0.00745 0.00237 2.73235 R21 2.06906 0.00107 -0.00178 0.00404 0.00226 2.07132 R22 2.06395 0.00025 -0.00028 0.00083 0.00055 2.06450 R23 2.06241 -0.00018 -0.00083 0.00049 -0.00034 2.06207 R24 2.06646 0.00017 -0.00159 0.00200 0.00041 2.06686 R25 1.78983 0.01608 0.01906 0.00850 0.02756 1.81739 A1 2.03043 0.00016 0.00091 0.00341 0.00432 2.03475 A2 1.90444 -0.00042 -0.00360 0.00115 -0.00248 1.90196 A3 1.90443 -0.00039 -0.00365 0.00135 -0.00232 1.90211 A4 1.88147 0.00055 -0.00078 0.00612 0.00535 1.88682 A5 1.88295 0.00051 -0.00107 0.00616 0.00511 1.88806 A6 1.85198 -0.00046 0.00915 -0.02066 -0.01153 1.84045 A7 1.91755 0.00076 0.00029 0.00340 0.00369 1.92123 A8 1.94968 -0.00002 -0.00490 0.00535 0.00048 1.95016 A9 1.94893 -0.00001 -0.00460 0.00509 0.00052 1.94945 A10 1.87947 -0.00032 0.00288 -0.00461 -0.00173 1.87774 A11 1.87974 -0.00033 0.00279 -0.00453 -0.00175 1.87799 A12 1.88574 -0.00012 0.00399 -0.00551 -0.00146 1.88428 A13 2.15511 -0.00056 0.00200 -0.00299 -0.00100 2.15411 A14 2.07598 0.00114 -0.00291 0.00606 0.00315 2.07913 A15 2.05210 -0.00058 0.00091 -0.00306 -0.00215 2.04994 A16 2.11068 0.00066 -0.00074 0.00299 0.00224 2.11292 A17 2.09857 -0.00043 0.00104 -0.00242 -0.00139 2.09719 A18 2.07393 -0.00023 -0.00029 -0.00056 -0.00085 2.07308 A19 2.11782 -0.00005 0.00009 -0.00007 0.00002 2.11784 A20 2.08358 0.00014 0.00050 0.00002 0.00052 2.08410 A21 2.08162 -0.00009 -0.00054 0.00001 -0.00052 2.08110 A22 2.05754 -0.00070 0.00042 -0.00286 -0.00244 2.05511 A23 2.06468 0.00106 -0.00184 0.00465 0.00280 2.06749 A24 2.16095 -0.00035 0.00143 -0.00179 -0.00036 2.16059 A25 2.10652 0.00077 -0.00034 0.00287 0.00252 2.10905 A26 2.10408 -0.00042 0.00042 -0.00160 -0.00118 2.10290 A27 2.07258 -0.00036 -0.00008 -0.00127 -0.00134 2.07124 A28 2.12167 -0.00011 -0.00032 0.00015 -0.00017 2.12149 A29 2.08249 -0.00003 -0.00067 0.00041 -0.00026 2.08223 A30 2.07903 0.00014 0.00099 -0.00056 0.00043 2.07946 A31 2.01891 -0.00035 0.00112 -0.00154 -0.00032 2.01859 A32 1.89012 0.00173 -0.00361 0.01264 0.00910 1.89922 A33 1.87739 -0.00004 0.00234 -0.00286 -0.00056 1.87683 A34 1.94488 -0.00183 -0.00752 0.00174 -0.00575 1.93913 A35 1.89095 -0.00026 0.00005 -0.00722 -0.00720 1.88375 A36 1.83120 0.00091 0.00870 -0.00336 0.00527 1.83647 A37 1.90941 0.00093 0.00036 0.00398 0.00435 1.91376 A38 1.94463 -0.00050 -0.00328 0.00122 -0.00204 1.94259 A39 1.93987 0.00073 -0.00428 0.00820 0.00394 1.94381 A40 1.87956 -0.00022 0.00312 -0.00493 -0.00182 1.87774 A41 1.89899 -0.00076 0.00051 -0.00328 -0.00278 1.89621 A42 1.88985 -0.00024 0.00382 -0.00579 -0.00194 1.88791 A43 1.88815 0.00299 -0.00285 0.01591 0.01306 1.90121 D1 3.14008 0.00001 0.00038 -0.00143 -0.00105 3.13903 D2 -1.05846 0.00010 0.00105 -0.00152 -0.00046 -1.05892 D3 1.05557 -0.00008 -0.00037 -0.00125 -0.00163 1.05393 D4 1.00764 -0.00050 0.00363 -0.01294 -0.00930 0.99834 D5 3.09229 -0.00041 0.00430 -0.01304 -0.00871 3.08358 D6 -1.07687 -0.00059 0.00289 -0.01277 -0.00988 -1.08675 D7 -1.00871 0.00049 -0.00329 0.01032 0.00701 -1.00170 D8 1.07594 0.00058 -0.00262 0.01022 0.00760 1.08354 D9 -3.09322 0.00040 -0.00404 0.01049 0.00643 -3.08679 D10 0.00170 0.00001 -0.00041 0.00319 0.00278 0.00447 D11 -3.14143 0.00001 -0.00015 0.00299 0.00284 -3.13859 D12 2.14616 0.00001 -0.00513 0.01198 0.00686 2.15302 D13 -0.99697 0.00001 -0.00487 0.01178 0.00692 -0.99005 D14 -2.14393 0.00000 0.00460 -0.00592 -0.00134 -2.14527 D15 0.99613 0.00000 0.00486 -0.00612 -0.00128 0.99485 D16 3.13869 0.00003 0.00046 0.00011 0.00057 3.13926 D17 -0.00215 0.00004 0.00040 0.00052 0.00092 -0.00123 D18 -0.00139 0.00002 0.00021 0.00030 0.00051 -0.00088 D19 3.14095 0.00003 0.00014 0.00071 0.00085 -3.14138 D20 3.14108 0.00001 0.00009 0.00031 0.00040 3.14148 D21 -0.00043 0.00000 0.00009 0.00000 0.00009 -0.00035 D22 -0.00196 0.00002 0.00033 0.00012 0.00046 -0.00150 D23 3.13972 0.00001 0.00033 -0.00019 0.00014 3.13986 D24 0.00808 -0.00009 -0.00157 -0.00081 -0.00239 0.00570 D25 3.12958 0.00004 0.00239 -0.00323 -0.00085 3.12873 D26 -3.13425 -0.00010 -0.00151 -0.00122 -0.00273 -3.13698 D27 -0.01276 0.00003 0.00245 -0.00363 -0.00119 -0.01395 D28 -0.01105 0.00013 0.00232 0.00089 0.00321 -0.00784 D29 3.13497 0.00010 0.00147 0.00080 0.00226 3.13723 D30 -3.13256 0.00000 -0.00163 0.00330 0.00166 -3.13090 D31 0.01345 -0.00004 -0.00249 0.00321 0.00071 0.01417 D32 0.00765 -0.00009 -0.00177 -0.00044 -0.00222 0.00543 D33 -3.13496 -0.00006 -0.00146 0.00042 -0.00103 -3.13600 D34 -3.13864 -0.00005 -0.00087 -0.00033 -0.00121 -3.13984 D35 0.00194 -0.00001 -0.00056 0.00054 -0.00002 0.00192 D36 3.10850 0.00027 0.00620 -0.00930 -0.00311 3.10539 D37 -0.97780 -0.00102 -0.00589 0.00240 -0.00348 -0.98128 D38 0.99266 0.00086 0.00359 0.00320 0.00680 0.99947 D39 -0.02839 0.00023 0.00529 -0.00939 -0.00412 -0.03250 D40 2.16850 -0.00105 -0.00679 0.00230 -0.00449 2.16401 D41 -2.14422 0.00082 0.00268 0.00311 0.00580 -2.13842 D42 -0.00127 0.00002 0.00048 -0.00006 0.00042 -0.00084 D43 3.14024 0.00002 0.00047 0.00026 0.00074 3.14098 D44 3.14132 -0.00002 0.00017 -0.00091 -0.00074 3.14058 D45 -0.00035 -0.00001 0.00017 -0.00059 -0.00043 -0.00078 D46 -3.11917 0.00035 -0.00520 0.00150 -0.00372 -3.12289 D47 -1.04289 0.00037 -0.00314 -0.00130 -0.00445 -1.04735 D48 1.06658 0.00023 -0.00339 -0.00220 -0.00562 1.06096 D49 0.99532 -0.00018 0.00500 -0.01606 -0.01104 0.98428 D50 3.07160 -0.00016 0.00705 -0.01886 -0.01177 3.05982 D51 -1.10212 -0.00030 0.00681 -0.01976 -0.01294 -1.11506 D52 -1.01064 -0.00012 -0.00135 -0.00872 -0.01008 -1.02072 D53 1.06563 -0.00010 0.00070 -0.01152 -0.01081 1.05482 D54 -3.10808 -0.00025 0.00045 -0.01242 -0.01198 -3.12006 D55 -2.14195 0.00103 -0.00417 0.11365 0.10957 -2.03239 D56 0.09762 0.00055 -0.01059 0.12255 0.11186 0.20948 D57 2.14022 -0.00014 -0.00944 0.11293 0.10349 2.24371 Item Value Threshold Converged? Maximum Force 0.016081 0.000450 NO RMS Force 0.001881 0.000300 NO Maximum Displacement 0.098577 0.001800 NO RMS Displacement 0.015714 0.001200 NO Predicted change in Energy=-5.130413D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065250 0.000396 0.063026 2 6 0 0.107404 0.002085 1.582392 3 1 0 1.168627 0.004157 1.839039 4 1 0 -0.344571 0.885155 2.039941 5 1 0 -0.341570 -0.881952 2.040800 6 6 0 -1.491623 -0.006037 -0.458933 7 6 0 -2.612918 -0.005111 0.370134 8 6 0 -3.897082 -0.008420 -0.160733 9 6 0 -4.112325 -0.019557 -1.537861 10 6 0 -2.994102 -0.017637 -2.369353 11 6 0 -1.710509 -0.011496 -1.836972 12 1 0 -0.858969 -0.010720 -2.510179 13 1 0 -3.110038 -0.020759 -3.446005 14 6 0 -5.544764 -0.028398 -2.047182 15 6 0 -5.706393 0.009270 -3.559298 16 1 0 -6.768460 0.018728 -3.815125 17 1 0 -5.257009 0.908512 -3.983728 18 1 0 -5.240658 -0.860310 -4.031720 19 8 0 -6.235144 -1.164163 -1.477945 20 1 0 -6.493083 -1.760119 -2.187321 21 1 0 -6.048326 0.852183 -1.631944 22 1 0 -4.749645 -0.019746 0.508477 23 1 0 -2.493767 -0.000745 1.446183 24 1 0 0.453449 -0.869586 -0.353312 25 1 0 0.447467 0.873214 -0.354712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529146 0.000000 3 H 2.162565 1.091818 0.000000 4 H 2.183807 1.092449 1.762466 0.000000 5 H 2.183227 1.092353 1.762552 1.767109 0.000000 6 C 1.518889 2.593060 3.515353 2.890384 2.887648 7 C 2.566117 2.978216 4.056827 2.954018 2.952794 8 C 3.838370 4.367437 5.446159 4.273380 4.272174 9 C 4.352247 5.248100 6.268370 5.274006 5.269642 10 C 3.807226 5.023547 5.919405 5.222731 5.218469 11 C 2.513366 3.872601 4.669338 4.207163 4.203427 12 H 2.692861 4.205138 4.798653 4.665918 4.662419 13 H 4.645910 5.969693 6.799947 6.209999 6.205730 14 C 5.871872 6.717271 7.757150 6.676912 6.671834 15 C 6.704014 7.761267 8.741165 7.801781 7.806196 16 H 7.744250 8.741337 9.745108 8.734921 8.741166 17 H 6.644942 7.783330 8.718444 7.772849 7.978861 18 H 6.655269 7.801522 8.734532 7.992708 7.802373 19 O 6.465167 7.138187 8.196535 7.160592 6.869893 20 H 7.034239 7.802726 8.833235 7.916528 7.515936 21 H 6.276597 6.996259 8.053029 6.783557 7.004522 22 H 4.705571 4.974404 6.066046 4.750675 4.745792 23 H 2.794785 2.604736 3.683407 2.399252 2.400426 24 H 1.095104 2.150932 2.466031 3.073046 2.522693 25 H 1.095078 2.151019 2.467363 2.522266 3.072729 6 7 8 9 10 6 C 0.000000 7 C 1.394509 0.000000 8 C 2.423874 1.389572 0.000000 9 C 2.834139 2.426700 1.393892 0.000000 10 C 2.430490 2.765909 2.386097 1.393486 0.000000 11 C 1.395325 2.384470 2.755156 2.420383 1.389633 12 H 2.146598 3.372324 3.840577 3.395556 2.139783 13 H 3.397364 3.848414 3.378254 2.155363 1.082880 14 C 4.353273 3.799958 2.504784 1.520318 2.570950 15 C 5.232283 5.001024 3.850216 2.574509 2.961961 16 H 6.253771 5.897923 4.647594 3.498922 4.041949 17 H 5.238197 5.175137 4.159982 2.855500 2.929967 18 H 5.248796 5.197375 4.185146 2.863448 2.919002 19 O 4.988050 4.228395 2.921870 2.412483 3.551547 20 H 5.574830 4.967526 3.730245 3.019829 3.913086 21 H 4.782890 4.067591 2.744622 2.125296 3.260160 22 H 3.398644 2.141251 1.083898 2.143286 3.371030 23 H 2.152624 1.082634 2.133432 3.394790 3.848238 24 H 2.130769 3.267001 4.439123 4.792910 4.083607 25 H 2.131669 3.265396 4.437343 4.794641 4.086171 11 12 13 14 15 11 C 0.000000 12 H 1.085508 0.000000 13 H 2.132547 2.437864 0.000000 14 C 3.840050 4.708646 2.807962 0.000000 15 C 4.351314 4.959694 2.598999 1.521197 0.000000 16 H 5.431103 6.051928 3.677208 2.150646 1.092484 17 H 4.246486 4.728540 2.400453 2.170441 1.091202 18 H 4.242566 4.715516 2.363779 2.173235 1.093737 19 O 4.682934 5.594568 3.866124 1.445897 2.447152 20 H 5.104257 5.908288 4.006825 1.979345 2.373171 21 H 4.427712 5.333415 3.561794 1.096093 2.131224 22 H 3.838951 4.924401 4.280915 2.676505 4.178876 23 H 3.375309 4.280825 4.930891 4.638205 5.947765 24 H 2.760485 2.666865 4.794131 6.289304 6.999599 25 H 2.763451 2.670984 4.796991 6.291596 6.991835 16 17 18 19 20 16 H 0.000000 17 H 1.761994 0.000000 18 H 1.775894 1.769548 0.000000 19 O 2.673213 3.395832 2.757371 0.000000 20 H 2.426907 3.446236 2.404169 0.961723 0.000000 21 H 2.445306 2.481983 3.056777 2.030830 2.707467 22 H 4.771858 4.615082 4.643385 2.731716 3.651821 23 H 6.778993 6.160047 6.188028 4.888964 5.682630 24 H 8.057867 6.996490 6.778910 6.788877 7.239540 25 H 8.048242 6.761068 6.991442 7.076005 7.646184 21 22 23 24 25 21 H 0.000000 22 H 2.651081 0.000000 23 H 4.778833 2.443080 0.000000 24 H 6.846346 5.342012 3.560779 0.000000 25 H 6.620203 5.343449 3.557792 1.742811 0.000000 Stoichiometry C10H14O Framework group C1[X(C10H14O)] Deg. of freedom 69 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 -3.220694 0.571411 0.151593 2 6 0 -4.133068 -0.647674 0.011257 3 1 0 -5.177537 -0.348601 0.119445 4 1 0 -4.025438 -1.123146 -0.966387 5 1 0 -3.923673 -1.398943 0.776098 6 6 0 -1.727695 0.320749 0.028534 7 6 0 -1.177058 -0.938895 -0.205460 8 6 0 0.197564 -1.111878 -0.312237 9 6 0 1.075773 -0.037156 -0.183176 10 6 0 0.528836 1.223511 0.047871 11 6 0 -0.846222 1.395358 0.151622 12 1 0 -1.242575 2.389602 0.332486 13 1 0 1.169946 2.090210 0.150044 14 6 0 2.567798 -0.302006 -0.305986 15 6 0 3.464686 0.922407 -0.203792 16 1 0 4.508788 0.624022 -0.323545 17 1 0 3.236965 1.647100 -0.987172 18 1 0 3.351859 1.419481 0.763910 19 8 0 2.944675 -1.305829 0.664025 20 1 0 3.558906 -0.916508 1.293358 21 1 0 2.741332 -0.766788 -1.283372 22 1 0 0.597434 -2.104843 -0.482408 23 1 0 -1.820712 -1.803310 -0.308380 24 1 0 -3.407361 1.046197 1.120606 25 1 0 -3.504841 1.317198 -0.598244 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0440820 0.5362379 0.4729733 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 403 symmetry adapted cartesian basis functions of A symmetry. There are 381 symmetry adapted basis functions of A symmetry. 381 basis functions, 574 primitive gaussians, 403 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 588.5924412566 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 381 RedAO= T EigKep= 2.60D-06 NBF= 381 NBsUse= 379 1.00D-06 EigRej= 9.83D-07 NBFU= 379 Initial guess from the checkpoint file: "/scratch/webmo-13362/402261/Gau-17395.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000913 -0.000042 -0.000314 Ang= 0.11 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -464.860349297 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0044 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 -0.001007871 -0.000030303 0.000822238 2 6 -0.000013159 0.000000065 -0.001006512 3 1 0.000058758 0.000003106 0.000156691 4 1 -0.000093409 0.000007982 0.000116440 5 1 -0.000095966 -0.000032672 0.000110494 6 6 0.001559275 0.000032477 -0.000099316 7 6 -0.000259628 0.000073252 0.000806763 8 6 -0.000177559 -0.000330665 0.000570757 9 6 -0.000180242 0.000288995 -0.000613487 10 6 0.000164372 -0.000027868 -0.000625988 11 6 0.000349471 0.000022300 -0.000514592 12 1 0.000073379 -0.000006261 -0.000092226 13 1 -0.000045845 0.000007022 -0.000073574 14 6 -0.000588258 -0.001079185 0.000924927 15 6 -0.000381648 0.000286571 0.000266933 16 1 0.000139511 -0.000213262 0.000004611 17 1 0.000297725 -0.000013985 -0.000114082 18 1 -0.000004967 -0.000027448 -0.000315864 19 8 -0.001422225 0.002232189 -0.000214097 20 1 0.001096061 -0.001054502 -0.000389066 21 1 -0.000021210 -0.000221065 0.000266404 22 1 -0.000129240 0.000054927 0.000086616 23 1 0.000089935 0.000001461 0.000096344 24 1 0.000301730 -0.000215668 -0.000094169 25 1 0.000291010 0.000242539 -0.000076245 ------------------------------------------------------------------- Cartesian Forces: Max 0.002232189 RMS 0.000524614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001201912 RMS 0.000330591 Search for a local minimum. Step number 4 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.85D-04 DEPred=-5.13D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 1.97D-01 DXNew= 9.2128D-01 5.9017D-01 Trust test= 1.34D+00 RLast= 1.97D-01 DXMaxT set to 5.90D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00150 0.00237 0.00237 0.00238 0.00239 Eigenvalues --- 0.01083 0.01181 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01767 0.03487 Eigenvalues --- 0.04022 0.05061 0.05263 0.05314 0.05402 Eigenvalues --- 0.05508 0.05586 0.08268 0.09932 0.13217 Eigenvalues --- 0.15294 0.15992 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16075 Eigenvalues --- 0.16436 0.18669 0.20674 0.21971 0.22951 Eigenvalues --- 0.23139 0.23906 0.24990 0.26962 0.28248 Eigenvalues --- 0.28492 0.28527 0.31408 0.33643 0.34668 Eigenvalues --- 0.34795 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34839 0.37664 0.38130 0.38772 0.41424 Eigenvalues --- 0.41748 0.41790 0.43126 0.63315 RFO step: Lambda=-9.87715601D-04 EMin= 1.50342693D-03 Quartic linear search produced a step of 0.51694. Iteration 1 RMS(Cart)= 0.02520887 RMS(Int)= 0.02951793 Iteration 2 RMS(Cart)= 0.02859108 RMS(Int)= 0.00270233 Iteration 3 RMS(Cart)= 0.00260319 RMS(Int)= 0.00002087 Iteration 4 RMS(Cart)= 0.00001402 RMS(Int)= 0.00001919 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001919 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88967 -0.00063 -0.00209 -0.00863 -0.01073 2.87894 R2 2.87028 -0.00052 0.00142 -0.00753 -0.00611 2.86418 R3 2.06945 0.00035 0.00066 0.00310 0.00376 2.07321 R4 2.06940 0.00036 0.00064 0.00310 0.00374 2.07313 R5 2.06324 0.00009 0.00040 0.00100 0.00140 2.06464 R6 2.06443 0.00010 0.00010 0.00123 0.00133 2.06576 R7 2.06425 0.00011 0.00011 0.00126 0.00137 2.06562 R8 2.63524 0.00104 0.00447 0.00447 0.00894 2.64418 R9 2.63678 0.00075 0.00348 0.00336 0.00684 2.64362 R10 2.62591 0.00056 0.00378 0.00166 0.00543 2.63134 R11 2.04588 0.00011 0.00031 0.00101 0.00132 2.04720 R12 2.63407 0.00081 0.00369 0.00373 0.00742 2.64149 R13 2.04827 0.00015 0.00062 0.00070 0.00132 2.04959 R14 2.63331 0.00101 0.00434 0.00404 0.00838 2.64169 R15 2.87299 0.00069 0.00351 0.00194 0.00545 2.87844 R16 2.62603 0.00068 0.00384 0.00223 0.00607 2.63210 R17 2.04635 0.00008 0.00029 0.00091 0.00120 2.04755 R18 2.05131 0.00011 0.00067 0.00087 0.00153 2.05285 R19 2.87465 0.00016 -0.00027 -0.00341 -0.00368 2.87097 R20 2.73235 -0.00101 0.00123 -0.01074 -0.00952 2.72283 R21 2.07132 -0.00007 0.00117 0.00220 0.00337 2.07468 R22 2.06450 -0.00014 0.00028 -0.00002 0.00026 2.06476 R23 2.06207 0.00015 -0.00018 0.00091 0.00074 2.06281 R24 2.06686 0.00016 0.00021 0.00188 0.00209 2.06895 R25 1.81739 0.00064 0.01425 0.00553 0.01978 1.83718 A1 2.03475 -0.00046 0.00223 0.00306 0.00525 2.04000 A2 1.90196 0.00006 -0.00128 -0.00018 -0.00153 1.90043 A3 1.90211 0.00006 -0.00120 -0.00019 -0.00146 1.90065 A4 1.88682 0.00024 0.00276 0.00547 0.00823 1.89505 A5 1.88806 0.00023 0.00264 0.00524 0.00787 1.89594 A6 1.84045 -0.00010 -0.00596 -0.01542 -0.02142 1.81903 A7 1.92123 0.00020 0.00191 0.00470 0.00659 1.92782 A8 1.95016 0.00004 0.00025 0.00396 0.00420 1.95436 A9 1.94945 0.00003 0.00027 0.00373 0.00399 1.95344 A10 1.87774 -0.00009 -0.00089 -0.00386 -0.00477 1.87297 A11 1.87799 -0.00008 -0.00090 -0.00374 -0.00466 1.87333 A12 1.88428 -0.00011 -0.00075 -0.00550 -0.00626 1.87802 A13 2.15411 -0.00074 -0.00051 -0.00422 -0.00473 2.14938 A14 2.07913 0.00071 0.00163 0.00710 0.00873 2.08785 A15 2.04994 0.00002 -0.00111 -0.00288 -0.00399 2.04595 A16 2.11292 0.00012 0.00116 0.00301 0.00416 2.11708 A17 2.09719 -0.00014 -0.00072 -0.00233 -0.00304 2.09414 A18 2.07308 0.00002 -0.00044 -0.00068 -0.00112 2.07196 A19 2.11784 -0.00009 0.00001 0.00007 0.00007 2.11791 A20 2.08410 0.00006 0.00027 0.00023 0.00050 2.08460 A21 2.08110 0.00003 -0.00027 -0.00025 -0.00052 2.08058 A22 2.05511 -0.00005 -0.00126 -0.00316 -0.00442 2.05068 A23 2.06749 0.00038 0.00145 0.00402 0.00547 2.07296 A24 2.16059 -0.00032 -0.00019 -0.00086 -0.00105 2.15954 A25 2.10905 0.00017 0.00130 0.00327 0.00458 2.11362 A26 2.10290 -0.00012 -0.00061 -0.00154 -0.00215 2.10075 A27 2.07124 -0.00005 -0.00069 -0.00173 -0.00243 2.06881 A28 2.12149 -0.00017 -0.00009 -0.00028 -0.00037 2.12112 A29 2.08223 0.00011 -0.00013 0.00062 0.00048 2.08272 A30 2.07946 0.00006 0.00022 -0.00033 -0.00011 2.07935 A31 2.01859 -0.00091 -0.00016 -0.00276 -0.00296 2.01563 A32 1.89922 0.00089 0.00471 0.01542 0.02012 1.91935 A33 1.87683 0.00026 -0.00029 0.00106 0.00073 1.87756 A34 1.93913 -0.00013 -0.00297 0.00000 -0.00303 1.93610 A35 1.88375 0.00026 -0.00372 -0.00548 -0.00924 1.87451 A36 1.83647 -0.00033 0.00273 -0.00936 -0.00671 1.82976 A37 1.91376 0.00000 0.00225 0.00289 0.00511 1.91887 A38 1.94259 -0.00001 -0.00106 0.00157 0.00051 1.94310 A39 1.94381 0.00033 0.00204 0.00773 0.00975 1.95356 A40 1.87774 0.00012 -0.00094 -0.00110 -0.00204 1.87570 A41 1.89621 -0.00021 -0.00144 -0.00497 -0.00645 1.88976 A42 1.88791 -0.00024 -0.00100 -0.00668 -0.00768 1.88023 A43 1.90121 -0.00011 0.00675 0.00771 0.01446 1.91567 D1 3.13903 0.00001 -0.00054 0.00017 -0.00038 3.13865 D2 -1.05892 0.00005 -0.00024 0.00100 0.00076 -1.05816 D3 1.05393 -0.00004 -0.00084 -0.00066 -0.00151 1.05242 D4 0.99834 -0.00002 -0.00481 -0.00922 -0.01401 0.98433 D5 3.08358 0.00002 -0.00450 -0.00839 -0.01287 3.07070 D6 -1.08675 -0.00007 -0.00511 -0.01005 -0.01514 -1.10190 D7 -1.00170 0.00003 0.00362 0.00926 0.01286 -0.98883 D8 1.08354 0.00007 0.00393 0.01009 0.01400 1.09754 D9 -3.08679 -0.00002 0.00332 0.00843 0.01173 -3.07506 D10 0.00447 0.00001 0.00143 0.00613 0.00756 0.01204 D11 -3.13859 0.00001 0.00147 0.00650 0.00796 -3.13063 D12 2.15302 -0.00005 0.00355 0.01252 0.01610 2.16911 D13 -0.99005 -0.00005 0.00358 0.01288 0.01649 -0.97355 D14 -2.14527 0.00007 -0.00069 -0.00008 -0.00081 -2.14607 D15 0.99485 0.00008 -0.00066 0.00028 -0.00041 0.99444 D16 3.13926 0.00000 0.00030 0.00024 0.00053 3.13979 D17 -0.00123 0.00001 0.00047 0.00060 0.00106 -0.00017 D18 -0.00088 0.00000 0.00026 -0.00013 0.00013 -0.00075 D19 -3.14138 0.00000 0.00044 0.00023 0.00067 -3.14071 D20 3.14148 0.00001 0.00021 0.00103 0.00124 -3.14047 D21 -0.00035 0.00001 0.00004 0.00067 0.00071 0.00036 D22 -0.00150 0.00002 0.00024 0.00137 0.00161 0.00011 D23 3.13986 0.00001 0.00007 0.00101 0.00108 3.14095 D24 0.00570 -0.00004 -0.00123 -0.00337 -0.00461 0.00108 D25 3.12873 0.00004 -0.00044 0.00008 -0.00037 3.12836 D26 -3.13698 -0.00004 -0.00141 -0.00372 -0.00514 3.14107 D27 -0.01395 0.00003 -0.00062 -0.00028 -0.00090 -0.01484 D28 -0.00784 0.00006 0.00166 0.00547 0.00711 -0.00072 D29 3.13723 0.00004 0.00117 0.00313 0.00429 3.14152 D30 -3.13090 -0.00001 0.00086 0.00203 0.00287 -3.12803 D31 0.01417 -0.00003 0.00037 -0.00031 0.00005 0.01422 D32 0.00543 -0.00005 -0.00115 -0.00419 -0.00534 0.00009 D33 -3.13600 -0.00002 -0.00053 -0.00165 -0.00218 -3.13818 D34 -3.13984 -0.00002 -0.00062 -0.00171 -0.00235 3.14099 D35 0.00192 0.00000 -0.00001 0.00083 0.00081 0.00272 D36 3.10539 0.00008 -0.00161 0.01577 0.01414 3.11953 D37 -0.98128 -0.00005 -0.00180 0.02660 0.02481 -0.95648 D38 0.99947 0.00015 0.00352 0.02383 0.02736 1.02683 D39 -0.03250 0.00006 -0.00213 0.01329 0.01114 -0.02137 D40 2.16401 -0.00007 -0.00232 0.02411 0.02180 2.18581 D41 -2.13842 0.00012 0.00300 0.02134 0.02436 -2.11406 D42 -0.00084 0.00001 0.00022 0.00083 0.00106 0.00021 D43 3.14098 0.00001 0.00038 0.00120 0.00158 -3.14062 D44 3.14058 -0.00001 -0.00038 -0.00166 -0.00204 3.13854 D45 -0.00078 -0.00001 -0.00022 -0.00130 -0.00152 -0.00229 D46 -3.12289 0.00009 -0.00192 0.00734 0.00540 -3.11749 D47 -1.04735 0.00023 -0.00230 0.00881 0.00649 -1.04086 D48 1.06096 0.00015 -0.00291 0.00669 0.00375 1.06470 D49 0.98428 -0.00028 -0.00571 -0.01156 -0.01723 0.96705 D50 3.05982 -0.00014 -0.00609 -0.01009 -0.01615 3.04367 D51 -1.11506 -0.00023 -0.00669 -0.01221 -0.01889 -1.13394 D52 -1.02072 0.00003 -0.00521 0.00280 -0.00240 -1.02312 D53 1.05482 0.00017 -0.00559 0.00427 -0.00132 1.05350 D54 -3.12006 0.00009 -0.00619 0.00215 -0.00406 -3.12411 D55 -2.03239 0.00120 0.05664 0.32847 0.38509 -1.64730 D56 0.20948 0.00060 0.05782 0.33665 0.39449 0.60398 D57 2.24371 0.00065 0.05350 0.32488 0.37839 2.62210 Item Value Threshold Converged? Maximum Force 0.001202 0.000450 NO RMS Force 0.000331 0.000300 NO Maximum Displacement 0.433134 0.001800 NO RMS Displacement 0.050736 0.001200 NO Predicted change in Energy=-7.256343D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072570 -0.003647 0.064514 2 6 0 0.099399 -0.012691 1.578219 3 1 0 1.159621 -0.013260 1.842063 4 1 0 -0.351892 0.865984 2.046463 5 1 0 -0.350300 -0.898213 2.034776 6 6 0 -1.493140 -0.005797 -0.463870 7 6 0 -2.618703 -0.001418 0.367372 8 6 0 -3.907432 -0.001462 -0.159961 9 6 0 -4.128363 -0.007173 -1.540198 10 6 0 -3.005932 -0.011952 -2.373451 11 6 0 -1.717341 -0.011145 -1.844721 12 1 0 -0.867806 -0.014037 -2.521753 13 1 0 -3.123421 -0.013276 -3.450579 14 6 0 -5.562609 -0.006989 -2.053118 15 6 0 -5.716436 0.016865 -3.564373 16 1 0 -6.775821 0.039920 -3.830830 17 1 0 -5.250340 0.904089 -3.996991 18 1 0 -5.262960 -0.861267 -4.035462 19 8 0 -6.290707 -1.109851 -1.478970 20 1 0 -6.263878 -1.871317 -2.082796 21 1 0 -6.055645 0.891157 -1.658687 22 1 0 -4.758496 -0.010503 0.512317 23 1 0 -2.496795 0.003625 1.443811 24 1 0 0.458982 -0.865146 -0.358439 25 1 0 0.453326 0.866448 -0.347670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523469 0.000000 3 H 2.162884 1.092559 0.000000 4 H 2.182293 1.093155 1.760546 0.000000 5 H 2.181585 1.093080 1.760722 1.764237 0.000000 6 C 1.515656 2.589664 3.514901 2.892096 2.888896 7 C 2.564083 2.975627 4.055932 2.951299 2.954679 8 C 3.841427 4.367619 5.448236 4.273481 4.274836 9 C 4.361716 5.253430 6.277141 5.280934 5.277134 10 C 3.814231 5.025811 5.926415 5.229755 5.222098 11 C 2.520021 3.875186 4.676461 4.216054 4.207872 12 H 2.705787 4.212512 4.811793 4.680726 4.670282 13 H 4.654424 5.972887 6.808561 6.218676 6.209865 14 C 5.884293 6.726439 7.769225 6.687317 6.683810 15 C 6.709878 7.763444 8.747035 7.809021 7.809177 16 H 7.753010 8.748098 9.754782 8.745960 8.750585 17 H 6.642975 7.780949 8.719156 7.779433 7.977525 18 H 6.669742 7.809506 8.747226 8.005735 7.809185 19 O 6.501635 7.168237 8.230381 7.183462 6.905044 20 H 6.814061 7.572900 8.600304 7.713312 7.271295 21 H 6.290253 7.012779 8.070520 6.801586 7.028120 22 H 4.707279 4.973459 6.065669 4.747630 4.747431 23 H 2.789154 2.599722 3.678079 2.389029 2.402080 24 H 1.097095 2.146304 2.461465 3.072113 2.526560 25 H 1.097054 2.146439 2.463264 2.525916 3.071790 6 7 8 9 10 6 C 0.000000 7 C 1.399240 0.000000 8 C 2.433349 1.392445 0.000000 9 C 2.846556 2.432679 1.397818 0.000000 10 C 2.436201 2.768062 2.390052 1.397921 0.000000 11 C 1.398944 2.388704 2.763153 2.430181 1.392848 12 H 2.150812 3.378290 3.849356 3.405103 2.143264 13 H 3.402690 3.851185 3.382747 2.158588 1.083517 14 C 4.368785 3.811218 2.514693 1.523204 2.576671 15 C 5.239261 5.005487 3.855237 2.572905 2.960736 16 H 6.264601 5.908319 4.658824 3.501178 4.042116 17 H 5.237116 5.176207 4.164880 2.850450 2.917598 18 H 5.263044 5.207339 4.194785 2.871085 2.928786 19 O 5.026531 4.256902 2.940801 2.428041 3.577042 20 H 5.372246 4.773589 3.570222 2.886152 3.762437 21 H 4.800892 4.088298 2.767267 2.129661 3.259945 22 H 3.408154 2.144716 1.084596 2.147067 3.376261 23 H 2.155611 1.083332 2.135886 3.400947 3.851098 24 H 2.135505 3.277953 4.455437 4.814188 4.098030 25 H 2.136129 3.271367 4.450249 4.814271 4.103881 11 12 13 14 15 11 C 0.000000 12 H 1.086319 0.000000 13 H 2.134442 2.439368 0.000000 14 C 3.850913 4.718139 2.811152 0.000000 15 C 4.353246 4.959559 2.595686 1.519251 0.000000 16 H 5.434653 6.051547 3.672526 2.152752 1.092624 17 H 4.236981 4.714434 2.379897 2.169382 1.091591 18 H 4.253642 4.725091 2.374616 2.179281 1.094842 19 O 4.717691 5.629925 3.888627 1.440860 2.438890 20 H 4.918122 5.723614 3.896873 1.992078 2.461705 21 H 4.435047 5.336472 3.553423 1.097874 2.123933 22 H 3.847630 4.933869 4.286960 2.688507 4.187816 23 H 3.379676 4.287145 4.934369 4.650575 5.953837 24 H 2.770331 2.676693 4.808391 6.314106 7.013683 25 H 2.779051 2.692077 4.816127 6.313709 7.009632 16 17 18 19 20 16 H 0.000000 17 H 1.761105 0.000000 18 H 1.772783 1.765820 0.000000 19 O 2.662434 3.388031 2.766534 0.000000 20 H 2.640177 3.520551 2.415562 0.972192 0.000000 21 H 2.441611 2.473126 3.057515 2.022767 2.802587 22 H 4.789057 4.627338 4.654093 2.742528 3.530357 23 H 6.792144 6.164023 6.198560 4.916935 5.490290 24 H 8.075829 6.997544 6.801554 6.846443 7.013034 25 H 8.066977 6.771320 7.018599 7.118117 7.458341 21 22 23 24 25 21 H 0.000000 22 H 2.684930 0.000000 23 H 4.804022 2.446053 0.000000 24 H 6.871362 5.358238 3.569241 0.000000 25 H 6.639735 5.354597 3.557679 1.731637 0.000000 Stoichiometry C10H14O Framework group C1[X(C10H14O)] Deg. of freedom 69 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 -3.225732 0.567339 0.143556 2 6 0 -4.132809 -0.650023 0.016276 3 1 0 -5.180544 -0.357971 0.119435 4 1 0 -4.025823 -1.140140 -0.954974 5 1 0 -3.925217 -1.396108 0.787694 6 6 0 -1.734045 0.325777 0.026381 7 6 0 -1.179254 -0.938250 -0.202347 8 6 0 0.197953 -1.115888 -0.305543 9 6 0 1.081179 -0.039351 -0.183572 10 6 0 0.530123 1.224811 0.045375 11 6 0 -0.847707 1.401297 0.147656 12 1 0 -1.241573 2.398038 0.325042 13 1 0 1.171791 2.092281 0.144204 14 6 0 2.576793 -0.300533 -0.306335 15 6 0 3.466169 0.925841 -0.191701 16 1 0 4.513266 0.639843 -0.316680 17 1 0 3.232322 1.659644 -0.965277 18 1 0 3.358694 1.419553 0.779575 19 8 0 2.977643 -1.316703 0.633238 20 1 0 3.298767 -0.900092 1.450839 21 1 0 2.755778 -0.744733 -1.294251 22 1 0 0.596173 -2.111099 -0.470844 23 1 0 -1.824596 -1.802404 -0.304232 24 1 0 -3.425668 1.060424 1.102989 25 1 0 -3.520528 1.310261 -0.607903 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0337394 0.5345869 0.4710829 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 403 symmetry adapted cartesian basis functions of A symmetry. There are 381 symmetry adapted basis functions of A symmetry. 381 basis functions, 574 primitive gaussians, 403 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 587.7857491390 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 381 RedAO= T EigKep= 1.02D-06 NBF= 381 NBsUse= 380 1.00D-06 EigRej= 7.21D-07 NBFU= 380 Initial guess from the checkpoint file: "/scratch/webmo-13362/402261/Gau-17395.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000305 0.000426 -0.000270 Ang= -0.07 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -464.861625514 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0046 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 0.003431159 -0.000008658 -0.003034547 2 6 -0.000230545 -0.000010131 0.003235050 3 1 -0.000196204 0.000012674 -0.000598300 4 1 -0.000041426 -0.000025459 -0.000386194 5 1 -0.000064704 0.000006466 -0.000388189 6 6 -0.003701129 0.000001372 -0.001030638 7 6 0.000164539 -0.000007049 -0.001397499 8 6 0.001320063 0.000069828 -0.001397659 9 6 0.003668763 -0.000464141 0.000337344 10 6 -0.000101918 0.000226671 0.001331596 11 6 -0.000974228 -0.000025578 0.001605212 12 1 -0.000422716 -0.000040305 0.000255385 13 1 -0.000000779 0.000032546 0.000410660 14 6 0.000652279 -0.000974204 -0.000109553 15 6 -0.000837076 0.001045536 -0.003201575 16 1 0.000531381 -0.000554062 0.001084658 17 1 0.000530352 0.000125532 -0.000022137 18 1 -0.000025752 -0.000057511 0.000595150 19 8 -0.004189755 -0.003310788 -0.003559828 20 1 0.003190004 0.007125279 0.004839586 21 1 -0.000087082 -0.003114039 0.001319999 22 1 0.000284477 -0.000019400 -0.000283670 23 1 -0.000088300 -0.000079684 -0.000403816 24 1 -0.001422413 -0.000472547 0.000380637 25 1 -0.001388988 0.000517653 0.000418329 ------------------------------------------------------------------- Cartesian Forces: Max 0.007125279 RMS 0.001751828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008501601 RMS 0.001186055 Search for a local minimum. Step number 5 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.28D-03 DEPred=-7.26D-04 R= 1.76D+00 TightC=F SS= 1.41D+00 RLast= 6.75D-01 DXNew= 9.9254D-01 2.0255D+00 Trust test= 1.76D+00 RLast= 6.75D-01 DXMaxT set to 9.93D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -1.12735 0.00009 0.00237 0.00237 0.00238 Eigenvalues --- 0.00240 0.01081 0.01180 0.01764 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01780 Eigenvalues --- 0.03411 0.03997 0.05120 0.05268 0.05334 Eigenvalues --- 0.05446 0.05508 0.06165 0.08429 0.10095 Eigenvalues --- 0.13274 0.15759 0.15971 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16082 0.18361 0.19194 0.20770 0.22187 Eigenvalues --- 0.22949 0.23134 0.24774 0.25219 0.26989 Eigenvalues --- 0.28447 0.28506 0.29291 0.31213 0.33642 Eigenvalues --- 0.34762 0.34771 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34814 0.35121 0.37650 0.38135 0.38798 Eigenvalues --- 0.41728 0.41784 0.42055 0.43930 RFO step: Lambda=-1.12749791D+00 EMin=-1.12735385D+00 I= 1 Eig= -1.13D+00 Dot1= 7.65D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 7.65D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.60D-03. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09206059 RMS(Int)= 0.01460695 Iteration 2 RMS(Cart)= 0.01346018 RMS(Int)= 0.00034651 Iteration 3 RMS(Cart)= 0.00014015 RMS(Int)= 0.00032590 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00032590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87894 0.00180 0.00000 0.11252 0.11252 2.99146 R2 2.86418 -0.00005 0.00000 0.02991 0.02991 2.89409 R3 2.07321 -0.00046 0.00000 -0.03756 -0.03756 2.03565 R4 2.07313 -0.00041 0.00000 -0.03588 -0.03588 2.03725 R5 2.06464 -0.00034 0.00000 -0.01883 -0.01883 2.04580 R6 2.06576 -0.00017 0.00000 -0.01207 -0.01207 2.05369 R7 2.06562 -0.00014 0.00000 -0.01160 -0.01160 2.05402 R8 2.64418 -0.00273 0.00000 -0.15153 -0.15152 2.49266 R9 2.64362 -0.00261 0.00000 -0.13413 -0.13412 2.50950 R10 2.63134 -0.00260 0.00000 -0.12315 -0.12315 2.50819 R11 2.04720 -0.00041 0.00000 -0.02140 -0.02140 2.02580 R12 2.64149 -0.00251 0.00000 -0.13203 -0.13204 2.50946 R13 2.04959 -0.00040 0.00000 -0.02372 -0.02372 2.02587 R14 2.64169 -0.00270 0.00000 -0.14908 -0.14909 2.49260 R15 2.87844 -0.00010 0.00000 -0.03409 -0.03409 2.84435 R16 2.63210 -0.00248 0.00000 -0.12383 -0.12382 2.50828 R17 2.04755 -0.00041 0.00000 -0.01974 -0.01974 2.02781 R18 2.05285 -0.00049 0.00000 -0.02526 -0.02526 2.02759 R19 2.87097 0.00153 0.00000 0.06115 0.06115 2.93212 R20 2.72283 -0.00191 0.00000 -0.02492 -0.02492 2.69791 R21 2.07468 -0.00203 0.00000 -0.08295 -0.08295 1.99173 R22 2.06476 -0.00079 0.00000 -0.02711 -0.02711 2.03765 R23 2.06281 0.00034 0.00000 0.00632 0.00632 2.06912 R24 2.06895 -0.00022 0.00000 -0.01729 -0.01729 2.05166 R25 1.83718 -0.00850 0.00000 -0.33579 -0.33579 1.50138 A1 2.04000 -0.00049 0.00000 -0.00300 -0.00301 2.03699 A2 1.90043 0.00032 0.00000 0.01277 0.01245 1.91288 A3 1.90065 0.00028 0.00000 0.01085 0.01054 1.91119 A4 1.89505 -0.00036 0.00000 -0.03101 -0.03098 1.86407 A5 1.89594 -0.00032 0.00000 -0.02876 -0.02874 1.86720 A6 1.81903 0.00072 0.00000 0.04505 0.04448 1.86351 A7 1.92782 -0.00060 0.00000 -0.04037 -0.04082 1.88700 A8 1.95436 -0.00029 0.00000 -0.01790 -0.01816 1.93620 A9 1.95344 -0.00031 0.00000 -0.01799 -0.01825 1.93519 A10 1.87297 0.00046 0.00000 0.02792 0.02748 1.90045 A11 1.87333 0.00047 0.00000 0.02834 0.02790 1.90123 A12 1.87802 0.00036 0.00000 0.02519 0.02510 1.90313 A13 2.14938 -0.00004 0.00000 0.03565 0.03564 2.18502 A14 2.08785 -0.00070 0.00000 -0.06867 -0.06867 2.01918 A15 2.04595 0.00073 0.00000 0.03302 0.03304 2.07899 A16 2.11708 -0.00063 0.00000 -0.03526 -0.03526 2.08182 A17 2.09414 0.00036 0.00000 0.02373 0.02373 2.11787 A18 2.07196 0.00027 0.00000 0.01153 0.01153 2.08350 A19 2.11791 -0.00006 0.00000 0.00139 0.00136 2.11927 A20 2.08460 0.00008 0.00000 0.00144 0.00144 2.08605 A21 2.08058 -0.00002 0.00000 -0.00293 -0.00293 2.07765 A22 2.05068 0.00068 0.00000 0.03449 0.03447 2.08515 A23 2.07296 -0.00067 0.00000 -0.04766 -0.04766 2.02531 A24 2.15954 0.00000 0.00000 0.01317 0.01318 2.17272 A25 2.11362 -0.00063 0.00000 -0.03796 -0.03796 2.07567 A26 2.10075 0.00027 0.00000 0.01805 0.01804 2.11879 A27 2.06881 0.00036 0.00000 0.01992 0.01992 2.08873 A28 2.12112 -0.00009 0.00000 0.00431 0.00432 2.12545 A29 2.08272 0.00011 0.00000 -0.00077 -0.00078 2.08194 A30 2.07935 -0.00002 0.00000 -0.00354 -0.00355 2.07580 A31 2.01563 -0.00108 0.00000 -0.00390 -0.00393 2.01170 A32 1.91935 0.00055 0.00000 -0.01696 -0.01723 1.90211 A33 1.87756 0.00043 0.00000 0.00686 0.00602 1.88358 A34 1.93610 0.00077 0.00000 0.03878 0.03890 1.97500 A35 1.87451 0.00096 0.00000 0.03619 0.03646 1.91097 A36 1.82976 -0.00172 0.00000 -0.06732 -0.06774 1.76203 A37 1.91887 -0.00116 0.00000 -0.05544 -0.05635 1.86252 A38 1.94310 0.00023 0.00000 0.00992 0.01005 1.95315 A39 1.95356 -0.00067 0.00000 -0.05198 -0.05288 1.90068 A40 1.87570 0.00081 0.00000 0.03470 0.03486 1.91056 A41 1.88976 0.00062 0.00000 0.04064 0.03853 1.92829 A42 1.88023 0.00027 0.00000 0.02808 0.02818 1.90841 A43 1.91567 -0.00442 0.00000 -0.20491 -0.20491 1.71076 D1 3.13865 0.00000 0.00000 -0.00049 -0.00049 3.13816 D2 -1.05816 -0.00003 0.00000 -0.00424 -0.00415 -1.06231 D3 1.05242 0.00001 0.00000 0.00276 0.00266 1.05508 D4 0.98433 0.00058 0.00000 0.03284 0.03302 1.01735 D5 3.07070 0.00056 0.00000 0.02909 0.02936 3.10006 D6 -1.10190 0.00059 0.00000 0.03609 0.03617 -1.06572 D7 -0.98883 -0.00057 0.00000 -0.03240 -0.03257 -1.02141 D8 1.09754 -0.00059 0.00000 -0.03616 -0.03623 1.06131 D9 -3.07506 -0.00056 0.00000 -0.02915 -0.02942 -3.10448 D10 0.01204 0.00000 0.00000 -0.00049 -0.00051 0.01153 D11 -3.13063 0.00000 0.00000 -0.00036 -0.00035 -3.13098 D12 2.16911 -0.00024 0.00000 -0.01135 -0.01132 2.15779 D13 -0.97355 -0.00023 0.00000 -0.01122 -0.01117 -0.98472 D14 -2.14607 0.00026 0.00000 0.01111 0.01107 -2.13500 D15 0.99444 0.00026 0.00000 0.01124 0.01123 1.00567 D16 3.13979 0.00000 0.00000 -0.00013 -0.00010 3.13969 D17 -0.00017 -0.00003 0.00000 -0.00174 -0.00177 -0.00194 D18 -0.00075 -0.00001 0.00000 -0.00019 -0.00021 -0.00095 D19 -3.14071 -0.00003 0.00000 -0.00180 -0.00187 3.14060 D20 -3.14047 -0.00001 0.00000 -0.00116 -0.00114 3.14157 D21 0.00036 0.00001 0.00000 0.00013 0.00014 0.00050 D22 0.00011 0.00000 0.00000 -0.00103 -0.00099 -0.00088 D23 3.14095 0.00002 0.00000 0.00026 0.00029 3.14124 D24 0.00108 0.00004 0.00000 0.00446 0.00437 0.00545 D25 3.12836 -0.00003 0.00000 -0.00352 -0.00362 3.12474 D26 3.14107 0.00007 0.00000 0.00606 0.00602 -3.13610 D27 -0.01484 0.00000 0.00000 -0.00192 -0.00198 -0.01682 D28 -0.00072 -0.00006 0.00000 -0.00726 -0.00734 -0.00806 D29 3.14152 -0.00006 0.00000 -0.00594 -0.00601 3.13551 D30 -3.12803 0.00000 0.00000 0.00067 0.00058 -3.12745 D31 0.01422 0.00000 0.00000 0.00198 0.00191 0.01613 D32 0.00009 0.00005 0.00000 0.00600 0.00597 0.00606 D33 -3.13818 0.00002 0.00000 0.00257 0.00259 -3.13559 D34 3.14099 0.00005 0.00000 0.00459 0.00450 -3.13770 D35 0.00272 0.00002 0.00000 0.00116 0.00112 0.00384 D36 3.11953 0.00015 0.00000 0.00580 0.00589 3.12542 D37 -0.95648 0.00082 0.00000 0.04114 0.04108 -0.91540 D38 1.02683 -0.00070 0.00000 -0.04303 -0.04307 0.98377 D39 -0.02137 0.00016 0.00000 0.00719 0.00729 -0.01407 D40 2.18581 0.00082 0.00000 0.04254 0.04248 2.22829 D41 -2.11406 -0.00070 0.00000 -0.04163 -0.04167 -2.15573 D42 0.00021 -0.00002 0.00000 -0.00196 -0.00192 -0.00170 D43 -3.14062 -0.00004 0.00000 -0.00324 -0.00319 3.13937 D44 3.13854 0.00001 0.00000 0.00141 0.00140 3.13994 D45 -0.00229 -0.00001 0.00000 0.00013 0.00012 -0.00217 D46 -3.11749 -0.00030 0.00000 -0.02132 -0.02066 -3.13815 D47 -1.04086 0.00010 0.00000 -0.00774 -0.00772 -1.04859 D48 1.06470 0.00015 0.00000 -0.00083 -0.00142 1.06329 D49 0.96705 -0.00084 0.00000 -0.02838 -0.02767 0.93938 D50 3.04367 -0.00044 0.00000 -0.01479 -0.01473 3.02894 D51 -1.13394 -0.00040 0.00000 -0.00788 -0.00843 -1.14237 D52 -1.02312 0.00027 0.00000 0.01142 0.01196 -1.01117 D53 1.05350 0.00067 0.00000 0.02501 0.02489 1.07839 D54 -3.12411 0.00072 0.00000 0.03192 0.03120 -3.09292 D55 -1.64730 0.00153 0.00000 0.01398 0.01467 -1.63263 D56 0.60398 0.00114 0.00000 0.02562 0.02610 0.63007 D57 2.62210 0.00168 0.00000 0.04945 0.04828 2.67037 Item Value Threshold Converged? Maximum Force 0.008502 0.000450 NO RMS Force 0.001186 0.000300 NO Maximum Displacement 0.438148 0.001800 NO RMS Displacement 0.096282 0.001200 NO Predicted change in Energy=-2.105435D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.161384 -0.006560 0.008703 2 6 0 0.072218 -0.026067 1.574263 3 1 0 1.139549 -0.026402 1.755399 4 1 0 -0.363876 0.852131 2.042935 5 1 0 -0.361330 -0.917818 2.019528 6 6 0 -1.616026 -0.007846 -0.470316 7 6 0 -2.675248 -0.011381 0.315784 8 6 0 -3.886455 -0.009920 -0.227018 9 6 0 -4.054869 -0.011157 -1.544241 10 6 0 -2.998108 -0.004637 -2.333573 11 6 0 -1.788528 -0.004014 -1.787030 12 1 0 -0.928823 -0.000798 -2.428999 13 1 0 -3.098349 0.000089 -3.401939 14 6 0 -5.480097 -0.017481 -2.028193 15 6 0 -5.656074 0.003852 -3.569646 16 1 0 -6.717282 0.000177 -3.760706 17 1 0 -5.207355 0.895444 -4.019751 18 1 0 -5.191477 -0.883301 -3.988974 19 8 0 -6.179786 -1.090565 -1.397979 20 1 0 -6.072370 -1.639459 -1.962251 21 1 0 -5.969385 0.815537 -1.606827 22 1 0 -4.749953 -0.028504 0.408044 23 1 0 -2.577419 -0.015441 1.383312 24 1 0 0.314448 -0.863371 -0.438358 25 1 0 0.308721 0.866437 -0.414500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.583012 0.000000 3 H 2.178019 1.082593 0.000000 4 H 2.217308 1.086768 1.764875 0.000000 5 H 2.216706 1.086943 1.765510 1.770106 0.000000 6 C 1.531485 2.651566 3.542224 2.936643 2.932854 7 C 2.532555 3.022011 4.077425 3.011835 3.013069 8 C 3.732523 4.349248 5.402867 4.278362 4.277587 9 C 4.191764 5.172827 6.153848 5.218864 5.211978 10 C 3.678759 4.969762 5.817248 5.179484 5.170685 11 C 2.423275 3.842024 4.595970 4.175075 4.166751 12 H 2.555658 4.126600 4.667763 4.587467 4.577376 13 H 4.500921 5.900488 6.675224 6.152233 6.142160 14 C 5.695417 6.618607 7.624655 6.595910 6.587596 15 C 6.557157 7.698962 8.633511 7.760670 7.753879 16 H 7.562294 8.634806 9.599892 8.647187 8.640135 17 H 6.519500 7.747003 8.630490 7.759983 7.952658 18 H 6.484746 7.706551 8.591507 7.918421 7.709319 19 O 6.274949 7.003922 8.040455 7.031271 6.750083 20 H 6.441333 7.270895 8.272524 7.405164 6.999379 21 H 6.084296 6.879578 7.908879 6.689083 6.899655 22 H 4.605966 4.961190 6.041656 4.762989 4.758967 23 H 2.779722 2.656530 3.735562 2.467298 2.475905 24 H 1.077221 2.193261 2.488751 3.091906 2.549676 25 H 1.078065 2.192641 2.489156 2.547858 3.091444 6 7 8 9 10 6 C 0.000000 7 C 1.319058 0.000000 8 C 2.283428 1.327274 0.000000 9 C 2.664823 2.315826 1.327947 0.000000 10 C 2.319890 2.668965 2.286211 1.319026 0.000000 11 C 1.327971 2.282138 2.614377 2.279320 1.327326 12 H 2.075751 3.253298 3.687329 3.248857 2.071488 13 H 3.285081 3.741739 3.271290 2.089521 1.073069 14 C 4.166307 3.655330 2.404991 1.505165 2.500738 15 C 5.091951 4.897154 3.782182 2.581926 2.931336 16 H 6.070382 5.740726 4.527762 3.464287 3.983590 17 H 5.129529 5.102035 4.116951 2.877203 2.921321 18 H 5.092271 5.061876 4.076541 2.833589 2.885008 19 O 4.781291 4.047642 2.792546 2.387841 3.489649 20 H 4.974639 4.402331 3.231819 2.626101 3.501658 21 H 4.573986 3.902763 2.631321 2.086315 3.166911 22 H 3.254756 2.076826 1.072044 2.072405 3.253612 23 H 2.088126 1.072010 2.075276 3.279245 3.740632 24 H 2.111795 3.198891 4.291926 4.586958 3.911815 25 H 2.114744 3.194989 4.289832 4.592103 3.921318 11 12 13 14 15 11 C 0.000000 12 H 1.072953 0.000000 13 H 2.079322 2.377700 0.000000 14 C 3.699463 4.568919 2.749584 0.000000 15 C 4.258602 4.862921 2.563220 1.551612 0.000000 16 H 5.309240 5.939672 3.636673 2.128976 1.078277 17 H 4.181202 4.651836 2.373027 2.207741 1.094933 18 H 4.147501 4.624127 2.346524 2.162777 1.085691 19 O 4.540386 5.461063 3.834141 1.427671 2.487601 20 H 4.588756 5.418408 3.688580 1.727990 2.336127 21 H 4.264235 5.172005 3.482848 1.053978 2.147010 22 H 3.686325 4.759267 4.152660 2.543321 4.079720 23 H 3.267040 4.153530 4.813548 4.479276 5.831833 24 H 2.641954 2.500482 4.601691 6.067937 6.797365 25 H 2.653296 2.518297 4.613402 6.074186 6.802777 16 17 18 19 20 16 H 0.000000 17 H 1.774398 0.000000 18 H 1.777841 1.779082 0.000000 19 O 2.657272 3.429802 2.780821 0.000000 20 H 2.517688 3.377468 2.335669 0.794497 0.000000 21 H 2.421437 2.531655 3.027509 1.929019 2.482728 22 H 4.609737 4.546236 4.501043 2.536556 3.156305 23 H 6.603002 6.077777 6.037213 4.676379 5.103421 24 H 7.824893 6.812497 6.551525 6.568681 6.611809 25 H 7.830213 6.589824 6.789008 6.848198 7.028042 21 22 23 24 25 21 H 0.000000 22 H 2.501824 0.000000 23 H 4.597487 2.381433 0.000000 24 H 6.608374 5.202073 3.521416 0.000000 25 H 6.390528 5.202662 3.512784 1.729982 0.000000 Stoichiometry C10H14O Framework group C1[X(C10H14O)] Deg. of freedom 69 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 -3.113700 0.594581 0.142862 2 6 0 -4.108474 -0.630154 0.014902 3 1 0 -5.118235 -0.257146 0.130028 4 1 0 -4.017454 -1.104288 -0.958739 5 1 0 -3.915030 -1.368787 0.788494 6 6 0 -1.619551 0.284209 0.013889 7 6 0 -1.107679 -0.911499 -0.205618 8 6 0 0.209380 -1.046580 -0.299247 9 6 0 1.023092 -0.005057 -0.170626 10 6 0 0.514821 1.192677 0.045992 11 6 0 -0.802848 1.324096 0.136939 12 1 0 -1.216320 2.298001 0.315203 13 1 0 1.143239 2.056333 0.149274 14 6 0 2.494715 -0.297484 -0.290349 15 6 0 3.427602 0.935451 -0.159609 16 1 0 4.437347 0.573298 -0.268887 17 1 0 3.223578 1.685693 -0.930576 18 1 0 3.287486 1.380090 0.820896 19 8 0 2.832608 -1.354950 0.607336 20 1 0 3.055509 -0.908525 1.225596 21 1 0 2.657865 -0.764812 -1.220864 22 1 0 0.630426 -2.018943 -0.462067 23 1 0 -1.733633 -1.775524 -0.309768 24 1 0 -3.250985 1.073361 1.098020 25 1 0 -3.348800 1.329420 -0.610109 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1723746 0.5646186 0.4961036 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 403 symmetry adapted cartesian basis functions of A symmetry. There are 381 symmetry adapted basis functions of A symmetry. 381 basis functions, 574 primitive gaussians, 403 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 604.3756021101 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 381 RedAO= T EigKep= 1.85D-06 NBF= 381 NBsUse= 379 1.00D-06 EigRej= 5.61D-07 NBFU= 379 Initial guess from the checkpoint file: "/scratch/webmo-13362/402261/Gau-17395.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.005604 0.001129 0.003362 Ang= -0.76 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -464.780528455 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0004 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 -0.013678241 -0.000063073 0.031135389 2 6 -0.005300446 0.000222922 -0.030290495 3 1 0.004987530 -0.000059181 0.003555507 4 1 -0.000918098 0.002085286 0.001781904 5 1 -0.000799176 -0.002039052 0.001751121 6 6 0.087737965 0.000077731 0.022161182 7 6 -0.002894976 0.000111573 0.065399505 8 6 -0.045384879 -0.000368383 0.042427882 9 6 -0.072793864 0.000986422 -0.020785620 10 6 0.003133460 0.000341791 -0.063519225 11 6 0.046322525 0.000277852 -0.043068681 12 1 0.008646505 0.000013336 -0.005709723 13 1 -0.000706416 0.000046413 -0.007929502 14 6 0.007424432 0.010082993 -0.009214542 15 6 0.001955131 -0.000769980 0.022753895 16 1 -0.007327939 -0.000607136 -0.006827583 17 1 -0.001099034 -0.002888595 0.002390146 18 1 0.000358606 -0.003094054 -0.006532307 19 8 -0.039770057 0.205669098 0.192874865 20 1 0.030349988 -0.238555951 -0.207270316 21 1 -0.008856648 0.028773343 0.004374834 22 1 -0.007599483 -0.000039423 0.005463118 23 1 0.001866644 0.000070884 0.009032634 24 1 0.007422319 -0.008352908 -0.002135204 25 1 0.006924150 0.008078092 -0.001818782 ------------------------------------------------------------------- Cartesian Forces: Max 0.238555951 RMS 0.053738637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.316116369 RMS 0.033886474 Search for a local minimum. Step number 6 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 ITU= 0 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.94323. Iteration 1 RMS(Cart)= 0.08645668 RMS(Int)= 0.00926521 Iteration 2 RMS(Cart)= 0.00903429 RMS(Int)= 0.00011453 Iteration 3 RMS(Cart)= 0.00017994 RMS(Int)= 0.00001745 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00001745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99146 -0.02325 -0.10613 0.00000 -0.10613 2.88533 R2 2.89409 -0.00005 -0.02821 0.00000 -0.02821 2.86587 R3 2.03565 0.01081 0.03542 0.00000 0.03542 2.07108 R4 2.03725 0.01027 0.03385 0.00000 0.03385 2.07110 R5 2.04580 0.00551 0.01776 0.00000 0.01776 2.06357 R6 2.05369 0.00282 0.01138 0.00000 0.01138 2.06508 R7 2.05402 0.00271 0.01094 0.00000 0.01094 2.06496 R8 2.49266 0.08501 0.14292 0.00000 0.14292 2.63558 R9 2.50950 0.07530 0.12650 0.00000 0.12650 2.63601 R10 2.50819 0.07428 0.11616 0.00000 0.11616 2.62435 R11 2.02580 0.00916 0.02018 0.00000 0.02018 2.04599 R12 2.50946 0.07609 0.12454 0.00000 0.12454 2.63400 R13 2.02587 0.00936 0.02237 0.00000 0.02237 2.04824 R14 2.49260 0.08649 0.14063 0.00000 0.14063 2.63322 R15 2.84435 0.01847 0.03215 0.00000 0.03215 2.87650 R16 2.50828 0.07492 0.11679 0.00000 0.11679 2.62507 R17 2.02781 0.00796 0.01862 0.00000 0.01862 2.04643 R18 2.02759 0.01034 0.02382 0.00000 0.02382 2.05141 R19 2.93212 -0.01111 -0.05768 0.00000 -0.05768 2.87444 R20 2.69791 0.02298 0.02351 0.00000 0.02351 2.72142 R21 1.99173 0.02860 0.07824 0.00000 0.07824 2.06997 R22 2.03765 0.00842 0.02557 0.00000 0.02557 2.06322 R23 2.06912 -0.00379 -0.00596 0.00000 -0.00596 2.06317 R24 2.05166 0.00521 0.01631 0.00000 0.01631 2.06797 R25 1.50138 0.31612 0.31673 0.00000 0.31673 1.81811 A1 2.03699 -0.00308 0.00284 0.00000 0.00284 2.03983 A2 1.91288 -0.00154 -0.01175 0.00000 -0.01173 1.90115 A3 1.91119 -0.00136 -0.00994 0.00000 -0.00992 1.90127 A4 1.86407 0.00339 0.02922 0.00000 0.02922 1.89329 A5 1.86720 0.00315 0.02711 0.00000 0.02711 1.89430 A6 1.86351 -0.00020 -0.04196 0.00000 -0.04193 1.82159 A7 1.88700 0.00369 0.03850 0.00000 0.03852 1.92553 A8 1.93620 0.00012 0.01713 0.00000 0.01714 1.95334 A9 1.93519 0.00028 0.01721 0.00000 0.01723 1.95242 A10 1.90045 -0.00171 -0.02592 0.00000 -0.02590 1.87455 A11 1.90123 -0.00178 -0.02631 0.00000 -0.02629 1.87494 A12 1.90313 -0.00065 -0.02368 0.00000 -0.02368 1.87945 A13 2.18502 -0.00753 -0.03361 0.00000 -0.03361 2.15140 A14 2.01918 0.01275 0.06478 0.00000 0.06478 2.08395 A15 2.07899 -0.00522 -0.03116 0.00000 -0.03116 2.04783 A16 2.08182 0.00695 0.03326 0.00000 0.03326 2.11508 A17 2.11787 -0.00452 -0.02238 0.00000 -0.02238 2.09549 A18 2.08350 -0.00242 -0.01088 0.00000 -0.01088 2.07262 A19 2.11927 -0.00039 -0.00128 0.00000 -0.00128 2.11799 A20 2.08605 0.00030 -0.00136 0.00000 -0.00136 2.08468 A21 2.07765 0.00009 0.00276 0.00000 0.00276 2.08042 A22 2.08515 -0.00743 -0.03252 0.00000 -0.03252 2.05264 A23 2.02531 0.01025 0.04495 0.00000 0.04495 2.07026 A24 2.17272 -0.00283 -0.01243 0.00000 -0.01243 2.16029 A25 2.07567 0.00813 0.03580 0.00000 0.03580 2.11147 A26 2.11879 -0.00403 -0.01702 0.00000 -0.01702 2.10177 A27 2.08873 -0.00410 -0.01879 0.00000 -0.01879 2.06994 A28 2.12545 -0.00203 -0.00408 0.00000 -0.00408 2.12137 A29 2.08194 0.00041 0.00073 0.00000 0.00073 2.08267 A30 2.07580 0.00162 0.00335 0.00000 0.00335 2.07915 A31 2.01170 0.00365 0.00371 0.00000 0.00371 2.01541 A32 1.90211 0.00724 0.01625 0.00000 0.01627 1.91839 A33 1.88358 -0.00175 -0.00568 0.00000 -0.00564 1.87795 A34 1.97500 -0.01379 -0.03669 0.00000 -0.03670 1.93830 A35 1.91097 -0.00238 -0.03439 0.00000 -0.03441 1.87656 A36 1.76203 0.00787 0.06389 0.00000 0.06391 1.82594 A37 1.86252 0.00730 0.05315 0.00000 0.05321 1.91573 A38 1.95315 -0.00404 -0.00948 0.00000 -0.00949 1.94366 A39 1.90068 0.00661 0.04988 0.00000 0.04993 1.95061 A40 1.91056 -0.00217 -0.03288 0.00000 -0.03289 1.87766 A41 1.92829 -0.00551 -0.03634 0.00000 -0.03623 1.89206 A42 1.90841 -0.00210 -0.02658 0.00000 -0.02659 1.88182 A43 1.71076 0.04372 0.19327 0.00000 0.19327 1.90403 D1 3.13816 0.00006 0.00046 0.00000 0.00047 3.13862 D2 -1.06231 0.00034 0.00391 0.00000 0.00391 -1.05840 D3 1.05508 -0.00022 -0.00251 0.00000 -0.00251 1.05258 D4 1.01735 -0.00098 -0.03114 0.00000 -0.03115 0.98620 D5 3.10006 -0.00071 -0.02770 0.00000 -0.02771 3.07235 D6 -1.06572 -0.00126 -0.03412 0.00000 -0.03412 -1.09985 D7 -1.02141 0.00094 0.03072 0.00000 0.03073 -0.99067 D8 1.06131 0.00121 0.03417 0.00000 0.03418 1.09548 D9 -3.10448 0.00066 0.02775 0.00000 0.02776 -3.07672 D10 0.01153 0.00003 0.00048 0.00000 0.00048 0.01201 D11 -3.13098 0.00000 0.00033 0.00000 0.00033 -3.13065 D12 2.15779 -0.00141 0.01068 0.00000 0.01068 2.16847 D13 -0.98472 -0.00144 0.01054 0.00000 0.01053 -0.97419 D14 -2.13500 0.00142 -0.01044 0.00000 -0.01044 -2.14544 D15 1.00567 0.00139 -0.01059 0.00000 -0.01059 0.99508 D16 3.13969 0.00007 0.00010 0.00000 0.00010 3.13979 D17 -0.00194 0.00006 0.00167 0.00000 0.00167 -0.00027 D18 -0.00095 0.00009 0.00019 0.00000 0.00019 -0.00076 D19 3.14060 0.00008 0.00177 0.00000 0.00177 -3.14082 D20 3.14157 0.00007 0.00108 0.00000 0.00108 -3.14053 D21 0.00050 0.00001 -0.00013 0.00000 -0.00013 0.00037 D22 -0.00088 0.00004 0.00094 0.00000 0.00093 0.00005 D23 3.14124 -0.00002 -0.00027 0.00000 -0.00027 3.14096 D24 0.00545 -0.00017 -0.00412 0.00000 -0.00412 0.00134 D25 3.12474 0.00009 0.00342 0.00000 0.00342 3.12816 D26 -3.13610 -0.00016 -0.00567 0.00000 -0.00567 3.14141 D27 -0.01682 0.00010 0.00186 0.00000 0.00187 -0.01495 D28 -0.00806 0.00020 0.00692 0.00000 0.00693 -0.00114 D29 3.13551 0.00028 0.00567 0.00000 0.00567 3.14118 D30 -3.12745 -0.00006 -0.00055 0.00000 -0.00054 -3.12799 D31 0.01613 0.00002 -0.00180 0.00000 -0.00180 0.01433 D32 0.00606 -0.00004 -0.00563 0.00000 -0.00563 0.00043 D33 -3.13559 -0.00002 -0.00245 0.00000 -0.00245 -3.13803 D34 -3.13770 -0.00011 -0.00424 0.00000 -0.00424 3.14125 D35 0.00384 -0.00010 -0.00106 0.00000 -0.00105 0.00279 D36 3.12542 0.00246 -0.00556 0.00000 -0.00556 3.11986 D37 -0.91540 -0.00716 -0.03875 0.00000 -0.03875 -0.95414 D38 0.98377 0.00440 0.04062 0.00000 0.04063 1.02439 D39 -0.01407 0.00255 -0.00688 0.00000 -0.00688 -0.02096 D40 2.22829 -0.00707 -0.04007 0.00000 -0.04007 2.18822 D41 -2.15573 0.00449 0.03930 0.00000 0.03931 -2.11643 D42 -0.00170 -0.00007 0.00181 0.00000 0.00180 0.00010 D43 3.13937 -0.00002 0.00301 0.00000 0.00301 -3.14081 D44 3.13994 -0.00009 -0.00132 0.00000 -0.00132 3.13862 D45 -0.00217 -0.00004 -0.00012 0.00000 -0.00012 -0.00229 D46 -3.13815 0.00138 0.01949 0.00000 0.01945 -3.11869 D47 -1.04859 0.00103 0.00729 0.00000 0.00729 -1.04130 D48 1.06329 0.00027 0.00134 0.00000 0.00137 1.06465 D49 0.93938 0.00037 0.02610 0.00000 0.02606 0.96544 D50 3.02894 0.00002 0.01390 0.00000 0.01389 3.04283 D51 -1.14237 -0.00074 0.00795 0.00000 0.00798 -1.13439 D52 -1.01117 -0.00018 -0.01128 0.00000 -0.01130 -1.02247 D53 1.07839 -0.00053 -0.02348 0.00000 -0.02347 1.05492 D54 -3.09292 -0.00129 -0.02943 0.00000 -0.02939 -3.12231 D55 -1.63263 0.00294 -0.01384 0.00000 -0.01388 -1.64650 D56 0.63007 0.00291 -0.02462 0.00000 -0.02464 0.60543 D57 2.67037 -0.00132 -0.04554 0.00000 -0.04547 2.62490 Item Value Threshold Converged? Maximum Force 0.316116 0.000450 NO RMS Force 0.033886 0.000300 NO Maximum Displacement 0.412196 0.001800 NO RMS Displacement 0.090789 0.001200 NO Predicted change in Energy=-1.292629D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077565 -0.004095 0.061267 2 6 0 0.097915 -0.013410 1.577970 3 1 0 1.158727 -0.014130 1.837059 4 1 0 -0.352289 0.865431 2.046103 5 1 0 -0.350966 -0.899113 2.034147 6 6 0 -1.500154 -0.006034 -0.464255 7 6 0 -2.621881 -0.001737 0.364518 8 6 0 -3.906242 -0.001595 -0.163717 9 6 0 -4.124187 -0.007324 -1.540412 10 6 0 -3.005557 -0.011815 -2.371271 11 6 0 -1.721416 -0.011112 -1.841500 12 1 0 -0.871320 -0.013951 -2.516608 13 1 0 -3.122142 -0.013017 -3.447901 14 6 0 -5.557978 -0.007360 -2.051563 15 6 0 -5.713160 0.016058 -3.564533 16 1 0 -6.772813 0.037703 -3.826666 17 1 0 -5.247907 0.903363 -3.998371 18 1 0 -5.259292 -0.862848 -4.032583 19 8 0 -6.284685 -1.108313 -1.473878 20 1 0 -6.252267 -1.857584 -2.076526 21 1 0 -6.050735 0.887248 -1.655671 22 1 0 -4.758004 -0.010882 0.506521 23 1 0 -2.501269 0.003010 1.440458 24 1 0 0.450637 -0.865560 -0.363025 25 1 0 0.445292 0.866010 -0.351894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526849 0.000000 3 H 2.163783 1.091993 0.000000 4 H 2.184290 1.092792 1.760823 0.000000 5 H 2.183589 1.092731 1.761025 1.764585 0.000000 6 C 1.516555 2.593177 3.516499 2.894641 2.891408 7 C 2.562326 2.978237 4.057281 2.954785 2.958040 8 C 3.835283 4.366565 5.445840 4.273829 4.275059 9 C 4.352073 5.248857 6.270290 5.277500 5.273515 10 C 3.806631 5.022753 5.920414 5.227101 5.219374 11 C 2.514521 3.873338 4.671941 4.213822 4.205630 12 H 2.697329 4.207729 4.803697 4.675579 4.665153 13 H 4.645836 5.968932 6.801223 6.215129 6.206242 14 C 5.873584 6.720318 7.761156 6.682202 6.678415 15 C 6.701251 7.759820 8.740763 7.806383 7.806144 16 H 7.742359 8.741832 9.746271 8.740577 8.744534 17 H 6.636006 7.779066 8.714298 7.778443 7.976229 18 H 6.659381 7.803815 8.738649 8.001003 7.803730 19 O 6.488784 7.158923 8.219728 7.174904 6.896306 20 H 6.792093 7.555206 8.581218 7.695493 7.255457 21 H 6.278625 7.005250 8.061513 6.795284 7.020912 22 H 4.701575 4.972722 6.064490 4.748532 4.748113 23 H 2.788649 2.602871 3.681461 2.393468 2.406262 24 H 1.095967 2.148961 2.463066 3.073259 2.527870 25 H 1.095976 2.149053 2.464782 2.527158 3.072927 6 7 8 9 10 6 C 0.000000 7 C 1.394688 0.000000 8 C 2.424789 1.388746 0.000000 9 C 2.836135 2.426049 1.393852 0.000000 10 C 2.429605 2.762580 2.384247 1.393442 0.000000 11 C 1.394914 2.382738 2.754725 2.421565 1.389128 12 H 2.146542 3.371275 3.840182 3.396195 2.139180 13 H 3.396032 3.845117 3.376508 2.154678 1.082924 14 C 4.357233 3.802386 2.508431 1.522180 2.572370 15 C 5.230834 4.999377 3.851080 2.573412 2.959015 16 H 6.253691 5.898967 4.651449 3.499172 4.038917 17 H 5.230930 5.172042 4.162162 2.851957 2.917729 18 H 5.253400 5.199225 4.188153 2.869024 2.926352 19 O 5.012593 4.245038 2.932293 2.425769 3.572157 20 H 5.348853 4.752112 3.550686 2.870471 3.746314 21 H 4.788028 4.077805 2.759496 2.127235 3.254767 22 H 3.399414 2.140857 1.083884 2.142819 3.369386 23 H 2.151800 1.082689 2.132451 3.394047 3.844971 24 H 2.134156 3.273512 4.446184 4.801232 4.087446 25 H 2.134912 3.267076 4.441171 4.801607 4.093509 11 12 13 14 15 11 C 0.000000 12 H 1.085560 0.000000 13 H 2.131328 2.435879 0.000000 14 C 3.842310 4.709678 2.807683 0.000000 15 C 4.347827 4.954035 2.593804 1.521088 0.000000 16 H 5.427696 6.045374 3.670618 2.151475 1.091809 17 H 4.233733 4.710796 2.379421 2.171548 1.091781 18 H 4.247689 4.719439 2.373073 2.178420 1.094323 19 O 4.707698 5.620448 3.885630 1.440112 2.441657 20 H 4.898296 5.705019 3.883398 1.976358 2.452618 21 H 4.425448 5.327261 3.549538 1.095382 2.125249 22 H 3.838498 4.923985 4.279428 2.680255 4.181690 23 H 3.373369 4.279648 4.927655 4.640882 5.946961 24 H 2.762931 2.666595 4.796670 6.300089 7.001379 25 H 2.771803 2.682123 4.804637 6.300071 6.997857 16 17 18 19 20 16 H 0.000000 17 H 1.761871 0.000000 18 H 1.773173 1.766579 0.000000 19 O 2.662185 3.390400 2.767428 0.000000 20 H 2.631743 3.510706 2.408663 0.962103 0.000000 21 H 2.440562 2.476497 3.055966 2.017435 2.784211 22 H 4.778946 4.622759 4.645493 2.730768 3.509311 23 H 6.781584 6.159181 6.189554 4.903329 5.468178 24 H 8.061695 6.987005 6.787412 6.830629 6.989215 25 H 8.053644 6.760969 7.005619 7.102774 7.433009 21 22 23 24 25 21 H 0.000000 22 H 2.674484 0.000000 23 H 4.792348 2.442393 0.000000 24 H 6.856465 5.349442 3.566611 0.000000 25 H 6.625606 5.346036 3.555210 1.731615 0.000000 Stoichiometry C10H14O Framework group C1[X(C10H14O)] Deg. of freedom 69 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 -3.219405 0.568911 0.143505 2 6 0 -4.131441 -0.648975 0.016178 3 1 0 -5.177193 -0.352213 0.120026 4 1 0 -4.025429 -1.138211 -0.955214 5 1 0 -3.924713 -1.394651 0.787730 6 6 0 -1.727499 0.323413 0.025664 7 6 0 -1.175223 -0.936772 -0.202548 8 6 0 0.198599 -1.111952 -0.305204 9 6 0 1.077860 -0.037360 -0.182828 10 6 0 0.529314 1.223070 0.045412 11 6 0 -0.845135 1.396952 0.147047 12 1 0 -1.240101 2.392421 0.324484 13 1 0 1.170259 2.090307 0.144485 14 6 0 2.572120 -0.300394 -0.305420 15 6 0 3.463995 0.926360 -0.189911 16 1 0 4.509138 0.635949 -0.313952 17 1 0 3.231837 1.661112 -0.963364 18 1 0 3.354782 1.417309 0.781986 19 8 0 2.969415 -1.319040 0.631831 20 1 0 3.284531 -0.899203 1.438108 21 1 0 2.750261 -0.746041 -1.290066 22 1 0 0.598106 -2.105893 -0.470371 23 1 0 -1.819490 -1.800908 -0.304555 24 1 0 -3.415694 1.061319 1.102748 25 1 0 -3.510732 1.311503 -0.608060 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0413746 0.5362356 0.4724579 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 403 symmetry adapted cartesian basis functions of A symmetry. There are 381 symmetry adapted basis functions of A symmetry. 381 basis functions, 574 primitive gaussians, 403 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 588.6752992156 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 381 RedAO= T EigKep= 2.57D-06 NBF= 381 NBsUse= 379 1.00D-06 EigRej= 9.86D-07 NBFU= 379 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/402261/Gau-17395.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000300 0.000065 0.000188 Ang= -0.04 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.005303 -0.001064 -0.003174 Ang= 0.72 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) = -464.861821952 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0044 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 0.002387827 0.000006163 -0.001008091 2 6 -0.000473319 -0.000008343 0.001077490 3 1 0.000070959 0.000009338 -0.000343302 4 1 -0.000091864 0.000087508 -0.000264437 5 1 -0.000107579 -0.000101760 -0.000267490 6 6 0.000700694 -0.000007930 0.000137016 7 6 0.000170818 0.000051417 0.001527562 8 6 -0.000803279 -0.000001539 0.000686194 9 6 0.000099591 -0.000355523 -0.000696882 10 6 -0.000079158 0.000244874 -0.001500365 11 6 0.001162603 -0.000063241 -0.000524084 12 1 0.000066755 -0.000040589 -0.000073243 13 1 -0.000050986 0.000031102 -0.000043885 14 6 0.000874792 -0.000494529 -0.000510993 15 6 -0.000717719 0.000935126 -0.001606960 16 1 0.000133843 -0.000543901 0.000618570 17 1 0.000429358 -0.000055190 0.000100293 18 1 -0.000005423 -0.000211584 0.000187686 19 8 -0.004129881 0.003452484 0.000804439 20 1 0.002777628 -0.001385811 -0.000459119 21 1 -0.000466953 -0.001490653 0.001401690 22 1 -0.000148998 -0.000017232 0.000036264 23 1 0.000037339 -0.000067841 0.000107658 24 1 -0.000920465 -0.000874036 0.000285192 25 1 -0.000916586 0.000901692 0.000328801 ------------------------------------------------------------------- Cartesian Forces: Max 0.004129881 RMS 0.000970012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001929001 RMS 0.000530181 Search for a local minimum. Step number 7 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 5 7 ITU= 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00009 0.00237 0.00237 0.00238 0.00240 Eigenvalues --- 0.01082 0.01180 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01780 0.03418 Eigenvalues --- 0.03988 0.05115 0.05278 0.05352 0.05465 Eigenvalues --- 0.05523 0.05970 0.08364 0.10062 0.13270 Eigenvalues --- 0.15604 0.15966 0.15988 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16074 Eigenvalues --- 0.17111 0.18704 0.20709 0.21975 0.22949 Eigenvalues --- 0.23118 0.23740 0.25029 0.26944 0.28238 Eigenvalues --- 0.28450 0.28519 0.31213 0.33611 0.34487 Eigenvalues --- 0.34763 0.34807 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34814 Eigenvalues --- 0.34832 0.37549 0.38123 0.38772 0.41694 Eigenvalues --- 0.41772 0.41847 0.43424 0.52331 RFO step: Lambda=-2.48222677D-03 EMin= 8.98577039D-05 Quartic linear search produced a step of -0.04389. Iteration 1 RMS(Cart)= 0.03016317 RMS(Int)= 0.05371911 Iteration 2 RMS(Cart)= 0.03018848 RMS(Int)= 0.02284518 Iteration 3 RMS(Cart)= 0.02205161 RMS(Int)= 0.00162593 Iteration 4 RMS(Cart)= 0.00155564 RMS(Int)= 0.00004302 Iteration 5 RMS(Cart)= 0.00000494 RMS(Int)= 0.00004292 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88533 0.00014 -0.00028 -0.00604 -0.00633 2.87900 R2 2.86587 -0.00012 -0.00007 -0.00736 -0.00743 2.85844 R3 2.07108 0.00013 0.00009 0.00273 0.00282 2.07390 R4 2.07110 0.00015 0.00009 0.00291 0.00300 2.07409 R5 2.06357 -0.00001 0.00005 0.00037 0.00042 2.06399 R6 2.06508 0.00000 0.00003 0.00088 0.00091 2.06599 R7 2.06496 0.00001 0.00003 0.00103 0.00106 2.06603 R8 2.63558 0.00128 0.00038 0.00156 0.00194 2.63752 R9 2.63601 0.00107 0.00033 -0.00049 -0.00015 2.63586 R10 2.62435 0.00107 0.00031 -0.00171 -0.00140 2.62294 R11 2.04599 0.00011 0.00005 0.00009 0.00015 2.04613 R12 2.63400 0.00120 0.00033 0.00075 0.00108 2.63508 R13 2.04824 0.00014 0.00006 0.00019 0.00025 2.04849 R14 2.63322 0.00142 0.00037 0.00136 0.00173 2.63495 R15 2.87650 0.00086 0.00008 0.00826 0.00835 2.88485 R16 2.62507 0.00123 0.00031 -0.00037 -0.00006 2.62501 R17 2.04643 0.00005 0.00005 -0.00013 -0.00008 2.04635 R18 2.05141 0.00010 0.00006 0.00016 0.00022 2.05163 R19 2.87444 0.00072 -0.00015 0.00242 0.00227 2.87671 R20 2.72142 -0.00076 0.00006 -0.01958 -0.01952 2.70190 R21 2.06997 -0.00050 0.00021 -0.00408 -0.00387 2.06610 R22 2.06322 -0.00029 0.00007 -0.00292 -0.00285 2.06037 R23 2.06317 0.00010 -0.00002 0.00202 0.00201 2.06517 R24 2.06797 0.00009 0.00004 0.00178 0.00182 2.06979 R25 1.81811 0.00146 0.00084 -0.00276 -0.00192 1.81619 A1 2.03983 -0.00066 0.00001 0.00411 0.00408 2.04391 A2 1.90115 0.00021 -0.00003 -0.00107 -0.00115 1.90000 A3 1.90127 0.00019 -0.00003 -0.00130 -0.00137 1.89989 A4 1.89329 -0.00013 0.00008 0.00832 0.00839 1.90168 A5 1.89430 -0.00011 0.00007 0.00791 0.00798 1.90228 A6 1.82159 0.00065 -0.00011 -0.02101 -0.02114 1.80045 A7 1.92553 -0.00036 0.00010 0.00560 0.00568 1.93121 A8 1.95334 -0.00027 0.00004 0.00352 0.00356 1.95690 A9 1.95242 -0.00028 0.00004 0.00320 0.00323 1.95565 A10 1.87455 0.00033 -0.00007 -0.00349 -0.00357 1.87098 A11 1.87494 0.00034 -0.00007 -0.00321 -0.00329 1.87165 A12 1.87945 0.00030 -0.00006 -0.00638 -0.00644 1.87301 A13 2.15140 -0.00045 -0.00009 -0.00591 -0.00600 2.14540 A14 2.08395 0.00000 0.00017 0.00761 0.00779 2.09174 A15 2.04783 0.00044 -0.00008 -0.00170 -0.00179 2.04604 A16 2.11508 -0.00026 0.00009 0.00241 0.00249 2.11757 A17 2.09549 0.00010 -0.00006 -0.00228 -0.00234 2.09315 A18 2.07262 0.00015 -0.00003 -0.00012 -0.00015 2.07247 A19 2.11799 -0.00007 0.00000 0.00003 0.00001 2.11800 A20 2.08468 0.00010 0.00000 0.00123 0.00122 2.08590 A21 2.08042 -0.00003 0.00001 -0.00116 -0.00116 2.07926 A22 2.05264 0.00028 -0.00009 -0.00288 -0.00298 2.04966 A23 2.07026 -0.00019 0.00012 0.00316 0.00328 2.07354 A24 2.16029 -0.00009 -0.00003 -0.00028 -0.00031 2.15998 A25 2.11147 -0.00021 0.00009 0.00314 0.00323 2.11470 A26 2.10177 0.00006 -0.00004 -0.00148 -0.00152 2.10025 A27 2.06994 0.00015 -0.00005 -0.00168 -0.00173 2.06821 A28 2.12137 -0.00019 -0.00001 -0.00098 -0.00099 2.12037 A29 2.08267 0.00011 0.00000 0.00113 0.00113 2.08380 A30 2.07915 0.00008 0.00001 -0.00015 -0.00014 2.07901 A31 2.01541 -0.00079 0.00001 -0.00619 -0.00630 2.00911 A32 1.91839 0.00087 0.00004 0.03247 0.03252 1.95090 A33 1.87795 0.00030 -0.00002 0.00551 0.00559 1.88354 A34 1.93830 0.00001 -0.00010 -0.00160 -0.00187 1.93643 A35 1.87656 0.00078 -0.00009 -0.00695 -0.00714 1.86942 A36 1.82594 -0.00123 0.00017 -0.02655 -0.02648 1.79946 A37 1.91573 -0.00071 0.00014 0.00006 0.00019 1.91592 A38 1.94366 0.00001 -0.00002 0.00233 0.00230 1.94596 A39 1.95061 -0.00029 0.00013 0.00913 0.00926 1.95986 A40 1.87766 0.00065 -0.00009 0.00431 0.00421 1.88188 A41 1.89206 0.00025 -0.00010 -0.00696 -0.00707 1.88500 A42 1.88182 0.00014 -0.00007 -0.00938 -0.00945 1.87237 A43 1.90403 -0.00193 0.00051 -0.00349 -0.00298 1.90106 D1 3.13862 0.00000 0.00000 0.00037 0.00037 3.13900 D2 -1.05840 0.00000 0.00001 0.00204 0.00205 -1.05635 D3 1.05258 0.00000 -0.00001 -0.00142 -0.00143 1.05115 D4 0.98620 0.00049 -0.00008 -0.01299 -0.01306 0.97314 D5 3.07235 0.00049 -0.00007 -0.01132 -0.01138 3.06098 D6 -1.09985 0.00049 -0.00009 -0.01479 -0.01487 -1.11471 D7 -0.99067 -0.00049 0.00008 0.01300 0.01307 -0.97760 D8 1.09548 -0.00049 0.00009 0.01467 0.01475 1.11023 D9 -3.07672 -0.00049 0.00007 0.01121 0.01126 -3.06546 D10 0.01201 0.00000 0.00000 0.00810 0.00810 0.02011 D11 -3.13065 0.00001 0.00000 0.00858 0.00858 -3.12206 D12 2.16847 -0.00031 0.00003 0.01660 0.01665 2.18512 D13 -0.97419 -0.00031 0.00003 0.01708 0.01713 -0.95705 D14 -2.14544 0.00033 -0.00003 0.00023 0.00018 -2.14527 D15 0.99508 0.00033 -0.00003 0.00071 0.00066 0.99575 D16 3.13979 0.00001 0.00000 0.00067 0.00067 3.14046 D17 -0.00027 -0.00003 0.00000 0.00056 0.00056 0.00029 D18 -0.00076 0.00000 0.00000 0.00019 0.00019 -0.00057 D19 -3.14082 -0.00003 0.00000 0.00008 0.00008 -3.14074 D20 -3.14053 0.00001 0.00000 0.00254 0.00255 -3.13799 D21 0.00037 0.00001 0.00000 0.00164 0.00164 0.00201 D22 0.00005 0.00001 0.00000 0.00300 0.00300 0.00306 D23 3.14096 0.00002 0.00000 0.00209 0.00209 -3.14013 D24 0.00134 0.00001 -0.00001 -0.00713 -0.00715 -0.00582 D25 3.12816 -0.00003 0.00001 0.00004 0.00005 3.12820 D26 3.14141 0.00005 -0.00002 -0.00702 -0.00704 3.13437 D27 -0.01495 0.00001 0.00000 0.00016 0.00016 -0.01480 D28 -0.00114 -0.00004 0.00002 0.01052 0.01052 0.00939 D29 3.14118 -0.00004 0.00001 0.00620 0.00621 -3.13579 D30 -3.12799 0.00000 0.00000 0.00334 0.00333 -3.12466 D31 0.01433 0.00000 0.00000 -0.00097 -0.00098 0.01335 D32 0.00043 0.00005 -0.00001 -0.00730 -0.00732 -0.00689 D33 -3.13803 0.00002 -0.00001 -0.00312 -0.00312 -3.14116 D34 3.14125 0.00005 -0.00001 -0.00275 -0.00277 3.13848 D35 0.00279 0.00002 0.00000 0.00144 0.00143 0.00422 D36 3.11986 0.00029 -0.00001 0.02435 0.02427 -3.13906 D37 -0.95414 0.00042 -0.00010 0.04518 0.04509 -0.90906 D38 1.02439 -0.00042 0.00011 0.03318 0.03335 1.05774 D39 -0.02096 0.00029 -0.00002 0.01975 0.01967 -0.00129 D40 2.18822 0.00042 -0.00011 0.04058 0.04048 2.22870 D41 -2.11643 -0.00042 0.00010 0.02858 0.02874 -2.08768 D42 0.00010 -0.00004 0.00000 0.00064 0.00065 0.00075 D43 -3.14081 -0.00005 0.00001 0.00155 0.00156 -3.13925 D44 3.13862 0.00000 0.00000 -0.00347 -0.00347 3.13515 D45 -0.00229 -0.00001 0.00000 -0.00256 -0.00256 -0.00485 D46 -3.11869 -0.00020 0.00005 0.01018 0.01018 -3.10851 D47 -1.04130 0.00015 0.00002 0.01704 0.01701 -1.02429 D48 1.06465 0.00014 0.00000 0.01297 0.01293 1.07758 D49 0.96544 -0.00076 0.00007 -0.02813 -0.02802 0.93742 D50 3.04283 -0.00041 0.00004 -0.02127 -0.02119 3.02165 D51 -1.13439 -0.00042 0.00002 -0.02534 -0.02527 -1.15967 D52 -1.02247 0.00025 -0.00003 0.00817 0.00814 -1.01433 D53 1.05492 0.00061 -0.00006 0.01503 0.01497 1.06989 D54 -3.12231 0.00060 -0.00008 0.01096 0.01088 -3.11142 D55 -1.64650 0.00162 -0.00003 0.54049 0.54021 -1.10629 D56 0.60543 0.00127 -0.00006 0.55668 0.55662 1.16205 D57 2.62490 0.00151 -0.00012 0.53309 0.53320 -3.12508 Item Value Threshold Converged? Maximum Force 0.001929 0.000450 NO RMS Force 0.000530 0.000300 NO Maximum Displacement 0.598048 0.001800 NO RMS Displacement 0.076489 0.001200 NO Predicted change in Energy=-2.366732D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093215 -0.003540 0.058558 2 6 0 0.076309 -0.036868 1.572232 3 1 0 1.134835 -0.035005 1.841406 4 1 0 -0.382056 0.829233 2.057017 5 1 0 -0.369133 -0.931493 2.015534 6 6 0 -1.507944 -0.005511 -0.476761 7 6 0 -2.632036 -0.012519 0.350520 8 6 0 -3.916038 -0.012785 -0.176630 9 6 0 -4.134971 0.000862 -1.553690 10 6 0 -3.013688 0.003189 -2.382513 11 6 0 -1.729088 0.000502 -1.853940 12 1 0 -0.879614 0.004661 -2.530010 13 1 0 -3.129406 0.014005 -3.459138 14 6 0 -5.571570 0.007544 -2.070061 15 6 0 -5.713287 0.018954 -3.585698 16 1 0 -6.768554 0.057008 -3.857218 17 1 0 -5.222659 0.889957 -4.027222 18 1 0 -5.276030 -0.871184 -4.050579 19 8 0 -6.347976 -1.044714 -1.491940 20 1 0 -5.976512 -1.889591 -1.760053 21 1 0 -6.059810 0.910859 -1.694528 22 1 0 -4.768250 -0.030951 0.493068 23 1 0 -2.510904 -0.016553 1.426481 24 1 0 0.454547 -0.848149 -0.378491 25 1 0 0.437793 0.871033 -0.338679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523502 0.000000 3 H 2.165097 1.092216 0.000000 4 H 2.184211 1.093272 1.759078 0.000000 5 H 2.183343 1.093293 1.759526 1.761262 0.000000 6 C 1.512623 2.590215 3.515544 2.895592 2.892381 7 C 2.555569 2.971246 4.051242 2.946708 2.955929 8 C 3.830062 4.358662 5.439144 4.264646 4.269678 9 C 4.351455 5.244778 6.268877 5.273308 5.271640 10 C 3.806315 5.018933 5.920573 5.226591 5.216332 11 C 2.516694 3.872921 4.675350 4.218635 4.206058 12 H 2.705397 4.212352 4.813404 4.687036 4.668935 13 H 4.646821 5.966061 6.803081 6.216148 6.203637 14 C 5.877374 6.720626 7.763843 6.681243 6.681260 15 C 6.698232 7.754146 8.738028 7.805050 7.799816 16 H 7.739323 8.737270 9.744041 8.738527 8.741793 17 H 6.618393 7.764789 8.701383 7.775158 7.961739 18 H 6.670786 7.807664 8.747221 8.009065 7.802500 19 O 6.527643 7.188626 8.253676 7.190200 6.932659 20 H 6.440320 7.153555 8.184208 7.297943 6.827570 21 H 6.285674 7.015830 8.072200 6.805707 7.038653 22 H 4.695264 4.963303 6.055117 4.735456 4.741425 23 H 2.777878 2.591395 3.669321 2.375905 2.402349 24 H 1.097461 2.146291 2.460069 3.073307 2.533131 25 H 1.097562 2.146284 2.461614 2.532442 3.072873 6 7 8 9 10 6 C 0.000000 7 C 1.395716 0.000000 8 C 2.426736 1.388002 0.000000 9 C 2.839206 2.425904 1.394422 0.000000 10 C 2.428833 2.759596 2.383361 1.394356 0.000000 11 C 1.394835 2.382253 2.756138 2.424546 1.389097 12 H 2.147263 3.371755 3.841690 3.398613 2.139166 13 H 3.394716 3.842079 3.375555 2.154546 1.082881 14 C 4.364841 3.807949 2.515210 1.526598 2.576899 15 C 5.229818 4.998891 3.853940 2.573026 2.955628 16 H 6.253432 5.900905 4.657085 3.499307 4.034436 17 H 5.216008 5.166276 4.165244 2.844628 2.893264 18 H 5.264982 5.205543 4.194509 2.880440 2.943666 19 O 5.053360 4.274143 2.951142 2.448353 3.606758 20 H 5.016443 4.377607 3.205493 2.647201 3.570491 21 H 4.800227 4.096887 2.784401 2.133760 3.252084 22 H 3.401589 2.141044 1.084016 2.142726 3.368771 23 H 2.151367 1.082766 2.131756 3.394012 3.842085 24 H 2.138005 3.279745 4.454279 4.813065 4.095062 25 H 2.138524 3.267951 4.445586 4.810782 4.104038 11 12 13 14 15 11 C 0.000000 12 H 1.085677 0.000000 13 H 2.130195 2.434118 0.000000 14 C 3.848562 4.714448 2.809581 0.000000 15 C 4.344325 4.947634 2.586984 1.522290 0.000000 16 H 5.423332 6.036873 3.661109 2.151545 1.090302 17 H 4.209432 4.678401 2.339171 2.175056 1.092843 18 H 4.262142 4.733679 2.396113 2.186769 1.095287 19 O 4.749489 5.664077 3.917901 1.429782 2.432702 20 H 4.649933 5.491758 3.823164 1.964486 2.654206 21 H 4.428241 5.324816 3.536307 1.093334 2.119456 22 H 3.840045 4.925623 4.278758 2.686343 4.187113 23 H 3.372342 4.279648 4.924709 4.646942 5.947979 24 H 2.768650 2.671386 4.803999 6.317255 7.005727 25 H 2.783741 2.699647 4.816292 6.313140 7.007493 16 17 18 19 20 16 H 0.000000 17 H 1.764227 0.000000 18 H 1.768207 1.762105 0.000000 19 O 2.642956 3.381855 2.779535 0.000000 20 H 2.968953 3.665274 2.602756 0.961087 0.000000 21 H 2.430762 2.478451 3.056299 1.987044 2.802454 22 H 4.788940 4.635470 4.648501 2.731942 3.160854 23 H 6.786050 6.157780 6.194716 4.929242 5.066824 24 H 8.068087 6.968853 6.806194 6.895849 6.659717 25 H 8.060656 6.756213 7.032872 7.144701 7.126335 21 22 23 24 25 21 H 0.000000 22 H 2.709375 0.000000 23 H 4.816174 2.442760 0.000000 24 H 6.874803 5.357708 3.569787 0.000000 25 H 6.637677 5.348669 3.549424 1.719725 0.000000 Stoichiometry C10H14O Framework group C1[X(C10H14O)] Deg. of freedom 69 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 -3.219251 0.563671 0.130648 2 6 0 -4.123987 -0.656825 0.017070 3 1 0 -5.173232 -0.368664 0.111850 4 1 0 -4.013469 -1.163085 -0.945599 5 1 0 -3.918673 -1.394030 0.797881 6 6 0 -1.728805 0.329220 0.022796 7 6 0 -1.173192 -0.932398 -0.195468 8 6 0 0.200191 -1.109525 -0.290310 9 6 0 1.079953 -0.033479 -0.178249 10 6 0 0.527765 1.227359 0.044469 11 6 0 -0.846705 1.403101 0.142140 12 1 0 -1.240974 2.399985 0.313807 13 1 0 1.167700 2.095841 0.138552 14 6 0 2.579351 -0.293561 -0.299335 15 6 0 3.462121 0.938850 -0.160596 16 1 0 4.507800 0.660485 -0.294116 17 1 0 3.218040 1.693014 -0.912904 18 1 0 3.360999 1.413967 0.821082 19 8 0 3.010377 -1.333041 0.582694 20 1 0 2.865086 -1.051940 1.490197 21 1 0 2.768718 -0.714980 -1.290257 22 1 0 0.600699 -2.104456 -0.447781 23 1 0 -1.817797 -1.796606 -0.295523 24 1 0 -3.431966 1.076126 1.077518 25 1 0 -3.520607 1.300189 -0.625242 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0364826 0.5364345 0.4713503 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 403 symmetry adapted cartesian basis functions of A symmetry. There are 381 symmetry adapted basis functions of A symmetry. 381 basis functions, 574 primitive gaussians, 403 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 588.7509274801 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 381 RedAO= T EigKep= 1.00D-06 NBF= 381 NBsUse= 380 1.00D-06 EigRej= 7.07D-07 NBFU= 380 Initial guess from the checkpoint file: "/scratch/webmo-13362/402261/Gau-17395.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003519 0.000839 -0.000361 Ang= -0.42 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -464.863447084 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0044 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 0.007051371 0.000206616 -0.003338641 2 6 -0.000929095 -0.000132056 0.003973052 3 1 0.000056663 0.000023456 -0.000941880 4 1 0.000004483 0.000200237 -0.000724086 5 1 -0.000011500 -0.000154498 -0.000728517 6 6 -0.001370192 -0.000087213 0.000760311 7 6 0.001142341 -0.000179882 0.001799683 8 6 -0.001587163 0.000434921 0.000615387 9 6 -0.001921703 -0.002332261 0.000294909 10 6 -0.000482793 0.000615167 -0.002488829 11 6 0.001195223 0.000006485 -0.000308195 12 1 -0.000050399 -0.000055631 -0.000002836 13 1 -0.000153660 -0.000078836 0.000066860 14 6 0.002077105 0.003859572 -0.002752102 15 6 0.001296579 0.000012203 -0.004352775 16 1 -0.000428233 -0.000497538 0.000968451 17 1 -0.000194243 0.000396040 0.000639670 18 1 -0.000401840 -0.000247470 0.001387028 19 8 -0.003161223 0.000702092 0.003053165 20 1 0.002627345 -0.003004331 -0.000966775 21 1 0.000381684 0.000428769 0.001568277 22 1 -0.000121348 0.000094562 -0.000021593 23 1 -0.000092120 -0.000144534 0.000016873 24 1 -0.002456924 -0.001427930 0.000681700 25 1 -0.002470357 0.001362059 0.000800863 ------------------------------------------------------------------- Cartesian Forces: Max 0.007051371 RMS 0.001695042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003923052 RMS 0.000841017 Search for a local minimum. Step number 8 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -1.63D-03 DEPred=-2.37D-03 R= 6.87D-01 TightC=F SS= 1.41D+00 RLast= 9.49D-01 DXNew= 1.6693D+00 2.8479D+00 Trust test= 6.87D-01 RLast= 9.49D-01 DXMaxT set to 1.67D+00 ITU= 1 0 0 1 1 1 1 0 Eigenvalues --- 0.00198 0.00236 0.00237 0.00238 0.00247 Eigenvalues --- 0.01081 0.01180 0.01754 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01767 0.01775 0.02862 Eigenvalues --- 0.03349 0.03991 0.05245 0.05308 0.05410 Eigenvalues --- 0.05453 0.05512 0.08257 0.10107 0.13320 Eigenvalues --- 0.13891 0.15868 0.15993 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16020 0.16086 Eigenvalues --- 0.16134 0.19187 0.20794 0.21985 0.22948 Eigenvalues --- 0.23203 0.23638 0.25082 0.26816 0.28312 Eigenvalues --- 0.28480 0.28781 0.30876 0.33665 0.34495 Eigenvalues --- 0.34706 0.34809 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34827 Eigenvalues --- 0.34842 0.37521 0.38127 0.38778 0.40970 Eigenvalues --- 0.41720 0.41795 0.42791 0.50665 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-2.24305591D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.08570 -0.08570 Iteration 1 RMS(Cart)= 0.03318535 RMS(Int)= 0.00203460 Iteration 2 RMS(Cart)= 0.00189487 RMS(Int)= 0.00004430 Iteration 3 RMS(Cart)= 0.00000642 RMS(Int)= 0.00004385 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87900 0.00148 -0.00054 0.00607 0.00552 2.88453 R2 2.85844 0.00106 -0.00064 0.00427 0.00364 2.86208 R3 2.07390 -0.00040 0.00024 -0.00059 -0.00035 2.07355 R4 2.07409 -0.00040 0.00026 -0.00046 -0.00020 2.07389 R5 2.06399 -0.00018 0.00004 -0.00062 -0.00059 2.06340 R6 2.06599 -0.00016 0.00008 -0.00072 -0.00064 2.06534 R7 2.06603 -0.00017 0.00009 -0.00064 -0.00055 2.06547 R8 2.63752 0.00080 0.00017 0.00497 0.00514 2.64266 R9 2.63586 0.00132 -0.00001 0.00486 0.00485 2.64070 R10 2.62294 0.00161 -0.00012 0.00591 0.00579 2.62873 R11 2.04613 0.00001 0.00001 -0.00045 -0.00044 2.04569 R12 2.63508 0.00142 0.00009 0.00562 0.00571 2.64079 R13 2.04849 0.00008 0.00002 0.00071 0.00073 2.04923 R14 2.63495 0.00084 0.00015 0.00560 0.00575 2.64070 R15 2.88485 -0.00191 0.00072 0.00018 0.00089 2.88574 R16 2.62501 0.00106 0.00000 0.00515 0.00514 2.63016 R17 2.04635 -0.00005 -0.00001 -0.00093 -0.00094 2.04541 R18 2.05163 -0.00004 0.00002 -0.00003 -0.00001 2.05162 R19 2.87671 0.00133 0.00019 0.01016 0.01035 2.88706 R20 2.70190 0.00283 -0.00167 0.00380 0.00213 2.70403 R21 2.06610 0.00072 -0.00033 -0.00133 -0.00167 2.06444 R22 2.06037 0.00015 -0.00024 -0.00129 -0.00153 2.05884 R23 2.06517 -0.00003 0.00017 0.00053 0.00070 2.06588 R24 2.06979 -0.00054 0.00016 -0.00157 -0.00141 2.06838 R25 1.81619 0.00392 -0.00016 0.00869 0.00853 1.82472 A1 2.04391 -0.00029 0.00035 -0.01054 -0.01033 2.03359 A2 1.90000 0.00031 -0.00010 0.00165 0.00139 1.90140 A3 1.89989 0.00025 -0.00012 0.00080 0.00052 1.90041 A4 1.90168 -0.00080 0.00072 -0.01237 -0.01169 1.88999 A5 1.90228 -0.00075 0.00068 -0.01228 -0.01165 1.89064 A6 1.80045 0.00154 -0.00181 0.03938 0.03754 1.83798 A7 1.93121 -0.00105 0.00049 -0.00792 -0.00746 1.92375 A8 1.95690 -0.00062 0.00031 -0.00549 -0.00520 1.95170 A9 1.95565 -0.00059 0.00028 -0.00518 -0.00492 1.95073 A10 1.87098 0.00080 -0.00031 0.00580 0.00547 1.87645 A11 1.87165 0.00080 -0.00028 0.00617 0.00587 1.87751 A12 1.87301 0.00082 -0.00055 0.00798 0.00743 1.88044 A13 2.14540 0.00062 -0.00051 0.00018 -0.00033 2.14507 A14 2.09174 -0.00136 0.00067 -0.00488 -0.00421 2.08753 A15 2.04604 0.00074 -0.00015 0.00469 0.00454 2.05058 A16 2.11757 -0.00082 0.00021 -0.00440 -0.00419 2.11337 A17 2.09315 0.00051 -0.00020 0.00274 0.00254 2.09569 A18 2.07247 0.00031 -0.00001 0.00166 0.00165 2.07412 A19 2.11800 -0.00015 0.00000 -0.00040 -0.00041 2.11759 A20 2.08590 0.00017 0.00010 0.00146 0.00157 2.08747 A21 2.07926 -0.00002 -0.00010 -0.00108 -0.00118 2.07808 A22 2.04966 0.00095 -0.00026 0.00464 0.00437 2.05402 A23 2.07354 -0.00043 0.00028 -0.00331 -0.00304 2.07050 A24 2.15998 -0.00052 -0.00003 -0.00130 -0.00133 2.15865 A25 2.11470 -0.00095 0.00028 -0.00457 -0.00430 2.11039 A26 2.10025 0.00031 -0.00013 0.00142 0.00128 2.10153 A27 2.06821 0.00064 -0.00015 0.00320 0.00305 2.07126 A28 2.12037 0.00024 -0.00009 0.00013 0.00004 2.12041 A29 2.08380 -0.00009 0.00010 0.00018 0.00027 2.08408 A30 2.07901 -0.00015 -0.00001 -0.00030 -0.00031 2.07870 A31 2.00911 0.00113 -0.00054 0.00180 0.00115 2.01026 A32 1.95090 -0.00222 0.00279 -0.01149 -0.00872 1.94218 A33 1.88354 -0.00038 0.00048 0.00577 0.00607 1.88961 A34 1.93643 0.00062 -0.00016 -0.00315 -0.00331 1.93311 A35 1.86942 0.00057 -0.00061 0.02150 0.02081 1.89023 A36 1.79946 0.00029 -0.00227 -0.01408 -0.01632 1.78314 A37 1.91592 -0.00121 0.00002 -0.01368 -0.01375 1.90216 A38 1.94596 -0.00021 0.00020 0.00200 0.00222 1.94818 A39 1.95986 -0.00142 0.00079 -0.01044 -0.00973 1.95013 A40 1.88188 0.00087 0.00036 0.01352 0.01390 1.89578 A41 1.88500 0.00089 -0.00061 -0.00103 -0.00181 1.88318 A42 1.87237 0.00124 -0.00081 0.01100 0.01021 1.88258 A43 1.90106 -0.00168 -0.00026 -0.02203 -0.02229 1.87877 D1 3.13900 0.00000 0.00003 -0.00119 -0.00117 3.13783 D2 -1.05635 -0.00011 0.00018 -0.00289 -0.00272 -1.05907 D3 1.05115 0.00008 -0.00012 -0.00018 -0.00031 1.05083 D4 0.97314 0.00105 -0.00112 0.02217 0.02108 0.99422 D5 3.06098 0.00094 -0.00097 0.02047 0.01953 3.08051 D6 -1.11471 0.00113 -0.00127 0.02318 0.02193 -1.09278 D7 -0.97760 -0.00104 0.00112 -0.02517 -0.02408 -1.00169 D8 1.11023 -0.00115 0.00126 -0.02688 -0.02563 1.08460 D9 -3.06546 -0.00095 0.00097 -0.02416 -0.02323 -3.08868 D10 0.02011 0.00000 0.00069 -0.00341 -0.00273 0.01738 D11 -3.12206 -0.00003 0.00074 -0.00660 -0.00586 -3.12792 D12 2.18512 -0.00049 0.00143 -0.01970 -0.01820 2.16691 D13 -0.95705 -0.00052 0.00147 -0.02288 -0.02133 -0.97839 D14 -2.14527 0.00053 0.00002 0.01397 0.01391 -2.13136 D15 0.99575 0.00050 0.00006 0.01079 0.01078 1.00653 D16 3.14046 -0.00006 0.00006 -0.00442 -0.00437 3.13609 D17 0.00029 -0.00005 0.00005 -0.00434 -0.00430 -0.00401 D18 -0.00057 -0.00003 0.00002 -0.00131 -0.00130 -0.00186 D19 -3.14074 -0.00002 0.00001 -0.00123 -0.00123 3.14122 D20 -3.13799 0.00000 0.00022 0.00221 0.00243 -3.13555 D21 0.00201 0.00005 0.00014 0.00421 0.00435 0.00636 D22 0.00306 -0.00002 0.00026 -0.00079 -0.00053 0.00253 D23 -3.14013 0.00002 0.00018 0.00120 0.00139 -3.13875 D24 -0.00582 0.00015 -0.00061 0.00791 0.00728 0.00147 D25 3.12820 0.00005 0.00000 0.00457 0.00456 3.13276 D26 3.13437 0.00014 -0.00060 0.00783 0.00722 3.14159 D27 -0.01480 0.00004 0.00001 0.00449 0.00449 -0.01030 D28 0.00939 -0.00020 0.00090 -0.01186 -0.01098 -0.00159 D29 -3.13579 -0.00010 0.00053 -0.00304 -0.00251 -3.13830 D30 -3.12466 -0.00010 0.00029 -0.00855 -0.00828 -3.13294 D31 0.01335 0.00000 -0.00008 0.00028 0.00019 0.01353 D32 -0.00689 0.00015 -0.00063 0.00975 0.00913 0.00224 D33 -3.14116 0.00003 -0.00027 0.00288 0.00262 -3.13854 D34 3.13848 0.00005 -0.00024 0.00046 0.00020 3.13868 D35 0.00422 -0.00007 0.00012 -0.00642 -0.00631 -0.00209 D36 -3.13906 0.00042 0.00208 0.02587 0.02795 -3.11111 D37 -0.90906 0.00028 0.00386 0.01263 0.01651 -0.89255 D38 1.05774 -0.00075 0.00286 -0.00686 -0.00400 1.05374 D39 -0.00129 0.00053 0.00169 0.03530 0.03697 0.03568 D40 2.22870 0.00038 0.00347 0.02206 0.02553 2.25424 D41 -2.08768 -0.00064 0.00246 0.00257 0.00502 -2.08266 D42 0.00075 -0.00004 0.00006 -0.00361 -0.00354 -0.00280 D43 -3.13925 -0.00008 0.00013 -0.00560 -0.00546 3.13848 D44 3.13515 0.00008 -0.00030 0.00314 0.00285 3.13799 D45 -0.00485 0.00003 -0.00022 0.00115 0.00093 -0.00392 D46 -3.10851 -0.00107 0.00087 -0.04832 -0.04743 3.12724 D47 -1.02429 -0.00091 0.00146 -0.03913 -0.03772 -1.06201 D48 1.07758 -0.00045 0.00111 -0.03085 -0.02984 1.04775 D49 0.93742 0.00050 -0.00240 -0.03097 -0.03332 0.90410 D50 3.02165 0.00066 -0.00182 -0.02179 -0.02361 2.99803 D51 -1.15967 0.00112 -0.00217 -0.01350 -0.01573 -1.17540 D52 -1.01433 -0.00044 0.00070 -0.02441 -0.02361 -1.03794 D53 1.06989 -0.00028 0.00128 -0.01523 -0.01389 1.05600 D54 -3.11142 0.00018 0.00093 -0.00694 -0.00601 -3.11743 D55 -1.10629 -0.00006 0.04630 0.11268 0.15897 -0.94732 D56 1.16205 0.00015 0.04770 0.10288 0.15060 1.31265 D57 -3.12508 0.00123 0.04569 0.11893 0.16461 -2.96047 Item Value Threshold Converged? Maximum Force 0.003923 0.000450 NO RMS Force 0.000841 0.000300 NO Maximum Displacement 0.233689 0.001800 NO RMS Displacement 0.033550 0.001200 NO Predicted change in Energy=-4.291028D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091486 -0.008632 0.054710 2 6 0 0.063852 -0.052231 1.572585 3 1 0 1.121522 -0.054149 1.843854 4 1 0 -0.397390 0.814198 2.053271 5 1 0 -0.388268 -0.950547 2.000687 6 6 0 -1.508433 -0.006136 -0.480181 7 6 0 -2.633788 -0.020997 0.349867 8 6 0 -3.919001 -0.011550 -0.182301 9 6 0 -4.133576 0.011333 -1.562985 10 6 0 -3.010551 0.026434 -2.394435 11 6 0 -1.725271 0.016179 -1.860475 12 1 0 -0.873681 0.025471 -2.533818 13 1 0 -3.125769 0.047176 -3.470470 14 6 0 -5.570371 0.025017 -2.080067 15 6 0 -5.714013 0.007725 -3.600969 16 1 0 -6.772998 0.004611 -3.856970 17 1 0 -5.246573 0.883028 -4.059729 18 1 0 -5.258952 -0.885229 -4.040939 19 8 0 -6.346235 -1.019955 -1.485448 20 1 0 -5.880661 -1.852325 -1.636390 21 1 0 -6.062846 0.922693 -1.699148 22 1 0 -4.774669 -0.031799 0.483549 23 1 0 -2.514206 -0.038798 1.425628 24 1 0 0.440077 -0.863245 -0.382435 25 1 0 0.424026 0.880675 -0.329725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526426 0.000000 3 H 2.162058 1.091906 0.000000 4 H 2.182858 1.092933 1.762094 0.000000 5 H 2.182226 1.093002 1.762837 1.765552 0.000000 6 C 1.514548 2.586127 3.510001 2.885437 2.881213 7 C 2.559408 2.961971 4.041714 2.932680 2.937963 8 C 3.834848 4.352516 5.432678 4.252221 4.255963 9 C 4.353829 5.239679 6.263138 5.261272 5.258545 10 C 3.810575 5.019501 5.919765 5.218359 5.210370 11 C 2.517500 3.871891 4.672390 4.209217 4.198893 12 H 2.704343 4.212784 4.811568 4.678710 4.663686 13 H 4.651547 5.967912 6.803807 6.208389 6.198622 14 C 5.880187 6.715080 7.757891 6.668360 6.667719 15 C 6.706494 7.755835 8.739248 7.803032 7.788478 16 H 7.742352 8.730739 9.737879 8.731252 8.717181 17 H 6.655718 7.797325 8.734027 7.803081 7.980837 18 H 6.651728 7.780603 8.719630 7.978862 7.760739 19 O 6.520488 7.167794 8.233131 7.160685 6.903284 20 H 6.306629 6.991072 8.023472 7.126725 6.648903 21 H 6.292895 7.013640 8.069835 6.796309 7.028417 22 H 4.702833 4.959606 6.051115 4.726553 4.731418 23 H 2.783864 2.582278 3.659737 2.366950 2.383609 24 H 1.097278 2.149742 2.464826 3.073732 2.524489 25 H 1.097455 2.149145 2.466747 2.521470 3.073111 6 7 8 9 10 6 C 0.000000 7 C 1.398437 0.000000 8 C 2.428909 1.391066 0.000000 9 C 2.839744 2.430928 1.397446 0.000000 10 C 2.433472 2.770450 2.391708 1.397399 0.000000 11 C 1.397400 2.390062 2.762153 2.426614 1.391820 12 H 2.149728 3.378724 3.847724 3.401416 2.141411 13 H 3.400065 3.852489 3.383006 2.157652 1.082385 14 C 4.365770 3.811853 2.515925 1.527070 2.579053 15 C 5.237023 5.009762 3.861312 2.578987 2.960537 16 H 6.254475 5.901796 4.652822 3.496993 4.036767 17 H 5.251425 5.204656 4.194898 2.869207 2.916634 18 H 5.245779 5.188214 4.177066 2.865407 2.932135 19 O 5.044078 4.260114 2.933691 2.442423 3.612199 20 H 4.884835 4.223880 3.057930 2.555566 3.513104 21 H 4.805339 4.104565 2.787420 2.138037 3.256258 22 H 3.405544 2.145078 1.084405 2.145032 3.376137 23 H 2.155170 1.082533 2.135328 3.399511 3.852726 24 H 2.130934 3.270213 4.446009 4.803840 4.092249 25 H 2.131541 3.259614 4.436179 4.800877 4.097448 11 12 13 14 15 11 C 0.000000 12 H 1.085672 0.000000 13 H 2.134113 2.439198 0.000000 14 C 3.851376 4.718558 2.812436 0.000000 15 C 4.351948 4.956606 2.591832 1.527768 0.000000 16 H 5.428229 6.045917 3.667898 2.145719 1.089493 17 H 4.241192 4.710201 2.354503 2.181763 1.093214 18 H 4.248984 4.725611 2.396933 2.184159 1.094541 19 O 4.750529 5.669290 3.930711 1.430909 2.435417 20 H 4.561665 5.422301 3.815938 1.953853 2.710559 21 H 4.434225 5.331897 3.539850 1.092453 2.139106 22 H 3.846502 4.932088 4.284785 2.684865 4.191327 23 H 3.379928 4.286335 4.934894 4.651249 5.958825 24 H 2.765271 2.672868 4.804174 6.308443 6.999312 25 H 2.776694 2.696932 4.812489 6.303067 7.009893 16 17 18 19 20 16 H 0.000000 17 H 1.772767 0.000000 18 H 1.765784 1.768401 0.000000 19 O 2.618392 3.384897 2.780444 0.000000 20 H 3.029101 3.709016 2.665268 0.965600 0.000000 21 H 2.450181 2.498043 3.065749 1.974806 2.781700 22 H 4.778573 4.658431 4.629673 2.706146 3.005275 23 H 6.785649 6.197155 6.175227 4.911362 4.898760 24 H 8.053199 6.993564 6.772302 6.877153 6.519387 25 H 8.062636 6.787387 7.013400 7.126327 6.994694 21 22 23 24 25 21 H 0.000000 22 H 2.708251 0.000000 23 H 4.825094 2.448928 0.000000 24 H 6.871049 5.351150 3.560420 0.000000 25 H 6.629978 5.340454 3.543996 1.744790 0.000000 Stoichiometry C10H14O Framework group C1[X(C10H14O)] Deg. of freedom 69 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 -3.219787 0.568960 0.131349 2 6 0 -4.115738 -0.661835 0.020024 3 1 0 -5.164899 -0.374857 0.115736 4 1 0 -3.998675 -1.163777 -0.943745 5 1 0 -3.900508 -1.392156 0.804219 6 6 0 -1.727940 0.331378 0.022702 7 6 0 -1.173848 -0.934912 -0.189703 8 6 0 0.202633 -1.109008 -0.289988 9 6 0 1.081597 -0.028102 -0.180814 10 6 0 0.530209 1.238282 0.031238 11 6 0 -0.847194 1.410748 0.132125 12 1 0 -1.243648 2.407417 0.299929 13 1 0 1.170215 2.106697 0.119585 14 6 0 2.581105 -0.288930 -0.304864 15 6 0 3.471231 0.940615 -0.131747 16 1 0 4.514071 0.639120 -0.224387 17 1 0 3.259247 1.701102 -0.887947 18 1 0 3.340209 1.400466 0.852830 19 8 0 2.998528 -1.344051 0.566904 20 1 0 2.710248 -1.117083 1.460080 21 1 0 2.773919 -0.715835 -1.291793 22 1 0 0.606870 -2.102988 -0.446612 23 1 0 -1.817613 -1.800485 -0.280405 24 1 0 -3.419978 1.070015 1.086799 25 1 0 -3.511291 1.291602 -0.641452 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0195932 0.5379212 0.4716486 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 403 symmetry adapted cartesian basis functions of A symmetry. There are 381 symmetry adapted basis functions of A symmetry. 381 basis functions, 574 primitive gaussians, 403 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 588.5601975540 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 381 RedAO= T EigKep= 1.01D-06 NBF= 381 NBsUse= 380 1.00D-06 EigRej= 7.20D-07 NBFU= 380 Initial guess from the checkpoint file: "/scratch/webmo-13362/402261/Gau-17395.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001502 0.000651 0.000509 Ang= -0.20 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -464.863766448 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0045 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 0.002300545 0.000039003 -0.001083454 2 6 -0.000053589 -0.000111276 0.001086710 3 1 -0.000012546 -0.000024010 -0.000043511 4 1 0.000138833 -0.000055692 -0.000160521 5 1 0.000190008 0.000088706 -0.000164573 6 6 -0.002810160 0.000086056 0.000323977 7 6 0.000247138 0.000002002 -0.001980800 8 6 0.000699930 -0.000186042 -0.000659559 9 6 -0.000997261 -0.000065182 0.000552211 10 6 -0.000095287 -0.000173098 0.001302578 11 6 -0.001315261 -0.000012349 0.000836267 12 1 -0.000026124 0.000090819 0.000144568 13 1 -0.000199593 0.000026464 -0.000105458 14 6 0.002118345 0.003113028 -0.002198078 15 6 0.001023502 -0.000189098 0.000457946 16 1 -0.000527032 0.000471830 -0.000171057 17 1 -0.000709631 -0.000032659 0.000433219 18 1 -0.000086201 0.000029443 0.000801327 19 8 0.000809179 -0.005229214 0.000642540 20 1 -0.001179561 -0.000542737 0.000620792 21 1 0.001229121 0.002648590 -0.000839100 22 1 0.000212008 0.000056239 -0.000185225 23 1 -0.000076096 0.000050345 -0.000048632 24 1 -0.000398454 0.000749228 0.000245310 25 1 -0.000481813 -0.000830395 0.000192523 ------------------------------------------------------------------- Cartesian Forces: Max 0.005229214 RMS 0.001095511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004943482 RMS 0.000798324 Search for a local minimum. Step number 9 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -3.19D-04 DEPred=-4.29D-04 R= 7.44D-01 TightC=F SS= 1.41D+00 RLast= 3.08D-01 DXNew= 2.8073D+00 9.2329D-01 Trust test= 7.44D-01 RLast= 3.08D-01 DXMaxT set to 1.67D+00 ITU= 1 1 0 0 1 1 1 1 0 Eigenvalues --- 0.00185 0.00236 0.00237 0.00238 0.00248 Eigenvalues --- 0.01085 0.01182 0.01760 0.01763 0.01765 Eigenvalues --- 0.01765 0.01765 0.01767 0.01777 0.03488 Eigenvalues --- 0.03648 0.04454 0.04865 0.05298 0.05370 Eigenvalues --- 0.05482 0.05588 0.08369 0.09920 0.13214 Eigenvalues --- 0.14506 0.15838 0.15968 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16019 0.16066 Eigenvalues --- 0.16392 0.18554 0.20682 0.21891 0.22938 Eigenvalues --- 0.23048 0.23591 0.25053 0.26825 0.27711 Eigenvalues --- 0.28484 0.28787 0.32036 0.33561 0.34450 Eigenvalues --- 0.34743 0.34808 0.34810 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34830 Eigenvalues --- 0.34924 0.37474 0.38138 0.38775 0.41671 Eigenvalues --- 0.41719 0.41845 0.43097 0.50776 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-1.79859481D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.81880 0.05849 0.12270 Iteration 1 RMS(Cart)= 0.01648719 RMS(Int)= 0.00020543 Iteration 2 RMS(Cart)= 0.00019245 RMS(Int)= 0.00002580 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88453 0.00075 -0.00022 0.00475 0.00452 2.88905 R2 2.86208 0.00160 0.00025 0.00671 0.00696 2.86904 R3 2.07355 -0.00088 -0.00028 -0.00276 -0.00305 2.07051 R4 2.07389 -0.00097 -0.00033 -0.00297 -0.00330 2.07059 R5 2.06340 -0.00002 0.00005 -0.00035 -0.00029 2.06311 R6 2.06534 -0.00017 0.00000 -0.00067 -0.00067 2.06468 R7 2.06547 -0.00022 -0.00003 -0.00082 -0.00085 2.06462 R8 2.64266 -0.00178 -0.00117 -0.00464 -0.00580 2.63686 R9 2.64070 -0.00119 -0.00086 -0.00295 -0.00381 2.63690 R10 2.62873 -0.00096 -0.00088 -0.00199 -0.00287 2.62586 R11 2.04569 -0.00006 0.00006 -0.00066 -0.00059 2.04510 R12 2.64079 -0.00126 -0.00117 -0.00291 -0.00408 2.63671 R13 2.04923 -0.00028 -0.00016 -0.00087 -0.00103 2.04820 R14 2.64070 -0.00199 -0.00125 -0.00520 -0.00645 2.63425 R15 2.88574 -0.00244 -0.00119 -0.01075 -0.01194 2.87381 R16 2.63016 -0.00141 -0.00093 -0.00377 -0.00469 2.62546 R17 2.04541 0.00013 0.00018 -0.00025 -0.00007 2.04534 R18 2.05162 -0.00011 -0.00003 -0.00062 -0.00065 2.05097 R19 2.88706 -0.00148 -0.00215 -0.00213 -0.00428 2.88278 R20 2.70403 0.00494 0.00201 0.01599 0.01800 2.72203 R21 2.06444 0.00133 0.00078 0.00400 0.00477 2.06921 R22 2.05884 0.00055 0.00063 0.00149 0.00212 2.06096 R23 2.06588 -0.00052 -0.00037 -0.00119 -0.00157 2.06431 R24 2.06838 -0.00037 0.00003 -0.00184 -0.00180 2.06658 R25 1.82472 -0.00020 -0.00131 0.00043 -0.00088 1.82384 A1 2.03359 0.00048 0.00137 0.00307 0.00446 2.03804 A2 1.90140 -0.00009 -0.00011 0.00014 0.00004 1.90144 A3 1.90041 -0.00001 0.00007 0.00037 0.00046 1.90087 A4 1.88999 -0.00017 0.00109 -0.00357 -0.00248 1.88751 A5 1.89064 -0.00025 0.00113 -0.00403 -0.00289 1.88774 A6 1.83798 -0.00001 -0.00421 0.00421 0.00000 1.83798 A7 1.92375 -0.00005 0.00065 -0.00259 -0.00194 1.92181 A8 1.95170 -0.00009 0.00051 -0.00103 -0.00052 1.95117 A9 1.95073 -0.00005 0.00049 -0.00071 -0.00021 1.95052 A10 1.87645 0.00004 -0.00055 0.00077 0.00022 1.87667 A11 1.87751 0.00001 -0.00066 0.00062 -0.00004 1.87748 A12 1.88044 0.00015 -0.00056 0.00316 0.00260 1.88304 A13 2.14507 0.00135 0.00080 0.00678 0.00757 2.15264 A14 2.08753 -0.00095 -0.00019 -0.00581 -0.00600 2.08153 A15 2.05058 -0.00040 -0.00060 -0.00097 -0.00157 2.04900 A16 2.11337 0.00007 0.00045 -0.00074 -0.00029 2.11309 A17 2.09569 0.00004 -0.00017 0.00118 0.00100 2.09669 A18 2.07412 -0.00011 -0.00028 -0.00044 -0.00072 2.07340 A19 2.11759 0.00001 0.00007 0.00025 0.00032 2.11791 A20 2.08747 0.00001 -0.00043 0.00028 -0.00016 2.08732 A21 2.07808 -0.00002 0.00036 -0.00051 -0.00016 2.07792 A22 2.05402 0.00000 -0.00043 0.00103 0.00060 2.05463 A23 2.07050 0.00061 0.00015 0.00116 0.00131 2.07181 A24 2.15865 -0.00062 0.00028 -0.00220 -0.00192 2.15673 A25 2.11039 -0.00013 0.00038 -0.00215 -0.00176 2.10863 A26 2.10153 -0.00012 -0.00005 -0.00012 -0.00017 2.10136 A27 2.07126 0.00026 -0.00034 0.00227 0.00193 2.07319 A28 2.12041 0.00045 0.00011 0.00258 0.00270 2.12311 A29 2.08408 -0.00032 -0.00019 -0.00171 -0.00190 2.08217 A30 2.07870 -0.00012 0.00007 -0.00087 -0.00080 2.07790 A31 2.01026 0.00137 0.00056 0.00189 0.00236 2.01262 A32 1.94218 -0.00135 -0.00241 -0.01740 -0.01982 1.92237 A33 1.88961 -0.00062 -0.00179 -0.00873 -0.01042 1.87919 A34 1.93311 -0.00034 0.00083 -0.00267 -0.00195 1.93117 A35 1.89023 -0.00086 -0.00289 -0.00107 -0.00403 1.88620 A36 1.78314 0.00185 0.00621 0.03186 0.03807 1.82121 A37 1.90216 0.00017 0.00247 -0.00259 -0.00012 1.90205 A38 1.94818 -0.00013 -0.00069 -0.00080 -0.00149 1.94669 A39 1.95013 -0.00087 0.00063 -0.00605 -0.00541 1.94472 A40 1.89578 -0.00025 -0.00304 -0.00238 -0.00543 1.89035 A41 1.88318 0.00042 0.00120 0.00296 0.00418 1.88736 A42 1.88258 0.00068 -0.00069 0.00911 0.00842 1.89100 A43 1.87877 0.00260 0.00440 0.01302 0.01742 1.89619 D1 3.13783 0.00001 0.00017 -0.00068 -0.00051 3.13732 D2 -1.05907 -0.00003 0.00024 -0.00211 -0.00187 -1.06094 D3 1.05083 0.00006 0.00023 0.00073 0.00096 1.05180 D4 0.99422 -0.00004 -0.00222 0.00173 -0.00049 0.99373 D5 3.08051 -0.00008 -0.00214 0.00030 -0.00185 3.07866 D6 -1.09278 0.00001 -0.00215 0.00314 0.00099 -1.09179 D7 -1.00169 0.00002 0.00276 -0.00351 -0.00075 -1.00244 D8 1.08460 -0.00002 0.00283 -0.00495 -0.00211 1.08249 D9 -3.08868 0.00007 0.00283 -0.00211 0.00072 -3.08796 D10 0.01738 0.00002 -0.00050 0.00779 0.00729 0.02467 D11 -3.12792 0.00003 0.00001 0.00749 0.00750 -3.12042 D12 2.16691 0.00011 0.00126 0.00729 0.00853 2.17545 D13 -0.97839 0.00012 0.00176 0.00700 0.00875 -0.96964 D14 -2.13136 -0.00012 -0.00254 0.00835 0.00582 -2.12554 D15 1.00653 -0.00010 -0.00203 0.00806 0.00604 1.01256 D16 3.13609 0.00003 0.00071 -0.00063 0.00008 3.13617 D17 -0.00401 0.00005 0.00071 0.00189 0.00260 -0.00141 D18 -0.00186 0.00002 0.00021 -0.00034 -0.00013 -0.00199 D19 3.14122 0.00004 0.00021 0.00218 0.00240 -3.13957 D20 -3.13555 -0.00005 -0.00075 -0.00141 -0.00217 -3.13772 D21 0.00636 -0.00005 -0.00099 -0.00100 -0.00199 0.00437 D22 0.00253 -0.00003 -0.00027 -0.00167 -0.00194 0.00058 D23 -3.13875 -0.00004 -0.00051 -0.00126 -0.00177 -3.14051 D24 0.00147 -0.00001 -0.00044 0.00212 0.00167 0.00314 D25 3.13276 0.00003 -0.00083 0.00397 0.00314 3.13589 D26 3.14159 -0.00003 -0.00044 -0.00037 -0.00082 3.14077 D27 -0.01030 0.00001 -0.00083 0.00148 0.00065 -0.00966 D28 -0.00159 0.00002 0.00070 -0.00182 -0.00112 -0.00272 D29 -3.13830 -0.00001 -0.00031 -0.00035 -0.00066 -3.13896 D30 -3.13294 -0.00002 0.00109 -0.00367 -0.00257 -3.13552 D31 0.01353 -0.00005 0.00009 -0.00220 -0.00211 0.01142 D32 0.00224 -0.00003 -0.00076 -0.00019 -0.00094 0.00130 D33 -3.13854 0.00000 -0.00009 0.00012 0.00003 -3.13851 D34 3.13868 0.00000 0.00030 -0.00173 -0.00142 3.13726 D35 -0.00209 0.00004 0.00097 -0.00142 -0.00045 -0.00254 D36 -3.11111 -0.00002 -0.00804 0.01591 0.00784 -3.10327 D37 -0.89255 -0.00054 -0.00852 -0.00160 -0.01011 -0.90266 D38 1.05374 0.00063 -0.00337 0.02260 0.01924 1.07298 D39 0.03568 -0.00006 -0.00911 0.01746 0.00832 0.04400 D40 2.25424 -0.00057 -0.00959 -0.00005 -0.00962 2.24462 D41 -2.08266 0.00060 -0.00444 0.02415 0.01973 -2.06294 D42 -0.00280 0.00004 0.00056 0.00196 0.00252 -0.00027 D43 3.13848 0.00005 0.00080 0.00155 0.00235 3.14083 D44 3.13799 0.00000 -0.00009 0.00166 0.00157 3.13956 D45 -0.00392 0.00001 0.00015 0.00124 0.00139 -0.00253 D46 3.12724 -0.00005 0.00735 -0.01937 -0.01204 3.11520 D47 -1.06201 -0.00032 0.00475 -0.02453 -0.01980 -1.08181 D48 1.04775 -0.00014 0.00382 -0.01764 -0.01382 1.03392 D49 0.90410 0.00098 0.00948 0.00552 0.01500 0.91909 D50 2.99803 0.00071 0.00688 0.00035 0.00724 3.00528 D51 -1.17540 0.00089 0.00595 0.00725 0.01322 -1.16218 D52 -1.03794 -0.00057 0.00328 -0.03021 -0.02693 -1.06487 D53 1.05600 -0.00085 0.00068 -0.03538 -0.03469 1.02131 D54 -3.11743 -0.00067 -0.00025 -0.02848 -0.02871 3.13704 D55 -0.94732 -0.00032 -0.09509 0.14276 0.04752 -0.89980 D56 1.31265 0.00014 -0.09559 0.12898 0.03339 1.34604 D57 -2.96047 -0.00002 -0.09525 0.14321 0.04811 -2.91236 Item Value Threshold Converged? Maximum Force 0.004943 0.000450 NO RMS Force 0.000798 0.000300 NO Maximum Displacement 0.076240 0.001800 NO RMS Displacement 0.016487 0.001200 NO Predicted change in Energy=-2.465808D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.098838 -0.008415 0.053743 2 6 0 0.070777 -0.063104 1.572139 3 1 0 1.131259 -0.066350 1.831535 4 1 0 -0.385250 0.800155 2.062600 5 1 0 -0.375531 -0.965188 1.997255 6 6 0 -1.521765 -0.003203 -0.475666 7 6 0 -2.646992 -0.016514 0.349398 8 6 0 -3.929132 -0.004541 -0.186151 9 6 0 -4.139520 0.017428 -1.565310 10 6 0 -3.017422 0.030374 -2.392306 11 6 0 -1.736556 0.020039 -1.854226 12 1 0 -0.883112 0.029860 -2.524654 13 1 0 -3.130453 0.050390 -3.468549 14 6 0 -5.568233 0.033100 -2.086101 15 6 0 -5.709274 0.003953 -3.604790 16 1 0 -6.768943 -0.008963 -3.862420 17 1 0 -5.254501 0.883218 -4.066719 18 1 0 -5.244119 -0.888775 -4.032105 19 8 0 -6.327063 -1.033507 -1.484953 20 1 0 -5.840316 -1.859400 -1.596596 21 1 0 -6.046129 0.946965 -1.718071 22 1 0 -4.786359 -0.020687 0.476913 23 1 0 -2.531573 -0.032737 1.425322 24 1 0 0.428708 -0.857979 -0.393939 25 1 0 0.411077 0.882825 -0.328684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528819 0.000000 3 H 2.162646 1.091750 0.000000 4 H 2.184336 1.092579 1.761824 0.000000 5 H 2.183853 1.092552 1.762326 1.766579 0.000000 6 C 1.518231 2.594858 3.516491 2.894797 2.890434 7 C 2.565261 2.980526 4.058866 2.952539 2.962254 8 C 3.837801 4.369701 5.448159 4.273584 4.279974 9 C 4.353058 5.251350 6.271100 5.279104 5.274942 10 C 3.808254 5.026185 5.921296 5.231356 5.219097 11 C 2.514613 3.874706 4.670831 4.216176 4.202019 12 H 2.695307 4.207405 4.800347 4.678047 4.657834 13 H 4.647654 5.972377 6.801963 6.220281 6.204514 14 C 5.873239 6.722382 7.761505 6.683069 6.680908 15 C 6.697911 7.759773 8.737933 7.816552 7.795573 16 H 7.734768 8.736083 9.738461 8.747119 8.725014 17 H 6.659886 7.813504 8.744657 7.828478 7.999546 18 H 6.628960 7.767716 8.700811 7.975370 7.749978 19 O 6.496860 7.156805 8.219553 7.159092 6.895735 20 H 6.254146 6.943241 7.973078 7.086657 6.601459 21 H 6.278722 7.018708 8.071023 6.808861 7.043838 22 H 4.706599 4.979266 6.070856 4.749520 4.760139 23 H 2.792851 2.606665 3.685441 2.388836 2.417662 24 H 1.095665 2.150675 2.464344 3.073519 2.525095 25 H 1.095707 2.150283 2.467011 2.521748 3.073093 6 7 8 9 10 6 C 0.000000 7 C 1.395365 0.000000 8 C 2.424713 1.389547 0.000000 9 C 2.835558 2.427942 1.395287 0.000000 10 C 2.431383 2.767013 2.387374 1.393985 0.000000 11 C 1.395386 2.384573 2.755080 2.420272 1.389336 12 H 2.146467 3.372476 3.840315 3.394804 2.138410 13 H 3.398248 3.849016 3.378615 2.154442 1.082347 14 C 4.355309 3.803652 2.509558 1.520753 2.569126 15 C 5.227494 5.001359 3.854357 2.573672 2.952437 16 H 6.245239 5.893213 4.645374 3.491601 4.029478 17 H 5.254971 5.206795 4.195656 2.872251 2.921562 18 H 5.223831 5.167541 4.159618 2.850688 2.914096 19 O 5.017078 4.235805 2.914744 2.428222 3.592889 20 H 4.832373 4.168986 3.013716 2.533016 3.489001 21 H 4.787093 4.093514 2.780975 2.126625 3.235398 22 H 3.400777 2.143168 1.083860 2.142552 3.371077 23 H 2.152752 1.082219 2.133263 3.395864 3.848937 24 H 2.131118 3.274223 4.445480 4.796577 4.081477 25 H 2.131321 3.258894 4.432285 4.794381 4.091432 11 12 13 14 15 11 C 0.000000 12 H 1.085328 0.000000 13 H 2.133051 2.437601 0.000000 14 C 3.838709 4.705604 2.802541 0.000000 15 C 4.341338 4.945625 2.582835 1.525503 0.000000 16 H 5.418358 6.036070 3.660229 2.144478 1.090614 17 H 4.244542 4.713304 2.358600 2.178068 1.092385 18 H 4.227540 4.704751 2.380591 2.177576 1.093587 19 O 4.724307 5.643433 3.915074 1.440434 2.439610 20 H 4.521007 5.385580 3.807212 1.973626 2.742644 21 H 4.410232 5.305507 3.516986 1.094979 2.135990 22 H 3.838901 4.924154 4.279456 2.680161 4.184815 23 H 3.374948 4.280614 4.931079 4.642815 5.949887 24 H 2.755308 2.655009 4.790196 6.294500 6.980495 25 H 2.772004 2.687891 4.805635 6.289889 6.997427 16 17 18 19 20 16 H 0.000000 17 H 1.769537 0.000000 18 H 1.768602 1.772362 0.000000 19 O 2.626271 3.389652 2.771588 0.000000 20 H 3.069270 3.737197 2.688730 0.965135 0.000000 21 H 2.456520 2.479292 3.060705 2.013836 2.816522 22 H 4.770806 4.656264 4.614582 2.692302 2.964985 23 H 6.776141 6.198051 6.154203 4.886408 4.839057 24 H 8.034760 6.987127 6.739300 6.845550 6.461415 25 H 8.052035 6.787612 6.988214 7.100128 6.943149 21 22 23 24 25 21 H 0.000000 22 H 2.709488 0.000000 23 H 4.815895 2.446157 0.000000 24 H 6.850887 5.353163 3.571274 0.000000 25 H 6.605303 5.336540 3.545981 1.742116 0.000000 Stoichiometry C10H14O Framework group C1[X(C10H14O)] Deg. of freedom 69 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 -3.213497 0.572435 0.131600 2 6 0 -4.123817 -0.651499 0.028692 3 1 0 -5.168833 -0.351517 0.128041 4 1 0 -4.016709 -1.156906 -0.934024 5 1 0 -3.913531 -1.379897 0.815385 6 6 0 -1.719803 0.325182 0.018598 7 6 0 -1.165705 -0.936898 -0.198592 8 6 0 0.209418 -1.108465 -0.300765 9 6 0 1.086052 -0.028963 -0.186689 10 6 0 0.535642 1.233170 0.030713 11 6 0 -0.839733 1.402208 0.130824 12 1 0 -1.237447 2.397593 0.301032 13 1 0 1.175512 2.101228 0.122998 14 6 0 2.579917 -0.284757 -0.311700 15 6 0 3.469483 0.940032 -0.122689 16 1 0 4.513627 0.636343 -0.206211 17 1 0 3.271501 1.700420 -0.881582 18 1 0 3.323940 1.391191 0.862808 19 8 0 2.978073 -1.344093 0.579439 20 1 0 2.651581 -1.141556 1.464802 21 1 0 2.765432 -0.688088 -1.312643 22 1 0 0.614391 -2.100431 -0.464329 23 1 0 -1.807642 -1.802897 -0.294295 24 1 0 -3.404464 1.078682 1.084348 25 1 0 -3.499684 1.293911 -0.641797 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0242155 0.5391874 0.4731644 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 403 symmetry adapted cartesian basis functions of A symmetry. There are 381 symmetry adapted basis functions of A symmetry. 381 basis functions, 574 primitive gaussians, 403 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 589.1088366137 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 381 RedAO= T EigKep= 2.61D-06 NBF= 381 NBsUse= 379 1.00D-06 EigRej= 9.97D-07 NBFU= 379 Initial guess from the checkpoint file: "/scratch/webmo-13362/402261/Gau-17395.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000752 0.000353 0.000687 Ang= -0.12 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -464.863811089 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0044 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 0.000065832 -0.000053877 0.000107845 2 6 -0.000449273 0.000037314 -0.000511671 3 1 0.000072881 0.000000028 0.000020400 4 1 -0.000063169 -0.000011841 -0.000009073 5 1 -0.000092394 -0.000023337 -0.000031324 6 6 0.000722424 -0.000044628 0.000566047 7 6 0.000152054 0.000117318 0.000293688 8 6 -0.000129408 0.000006501 0.000708714 9 6 -0.000248916 0.000765194 0.000110045 10 6 0.000503124 0.000016961 -0.000528790 11 6 0.000818103 -0.000111938 -0.000594239 12 1 0.000217630 0.000012455 -0.000092882 13 1 -0.000027236 0.000083601 -0.000128982 14 6 0.002088702 -0.002296650 -0.000753349 15 6 -0.000668035 -0.000316308 0.000593738 16 1 0.000104914 -0.000014400 -0.000013817 17 1 0.000052551 0.000088622 0.000009150 18 1 -0.000134135 0.000085615 -0.000102594 19 8 -0.002184421 0.002428894 -0.000115738 20 1 0.000632028 0.001060098 -0.000663386 21 1 -0.001550852 -0.001818112 0.000654998 22 1 -0.000046315 -0.000009284 0.000067267 23 1 0.000117566 -0.000043036 0.000392402 24 1 0.000013731 -0.000005797 0.000005434 25 1 0.000032614 0.000046606 0.000016119 ------------------------------------------------------------------- Cartesian Forces: Max 0.002428894 RMS 0.000677524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002363106 RMS 0.000535610 Search for a local minimum. Step number 10 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -4.46D-05 DEPred=-2.47D-04 R= 1.81D-01 Trust test= 1.81D-01 RLast= 1.20D-01 DXMaxT set to 1.67D+00 ITU= 0 1 1 0 0 1 1 1 1 0 Eigenvalues --- 0.00205 0.00237 0.00237 0.00238 0.00248 Eigenvalues --- 0.01085 0.01182 0.01751 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01769 0.01776 0.03463 Eigenvalues --- 0.03623 0.04321 0.05296 0.05323 0.05500 Eigenvalues --- 0.05593 0.06409 0.08356 0.09937 0.13239 Eigenvalues --- 0.13898 0.15903 0.15986 0.15997 0.16000 Eigenvalues --- 0.16000 0.16001 0.16011 0.16027 0.16065 Eigenvalues --- 0.17664 0.19120 0.20336 0.21990 0.22967 Eigenvalues --- 0.23381 0.23673 0.24973 0.26853 0.28437 Eigenvalues --- 0.28612 0.29049 0.32150 0.33675 0.34541 Eigenvalues --- 0.34678 0.34808 0.34811 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34828 0.34862 Eigenvalues --- 0.34936 0.37444 0.38148 0.38888 0.41697 Eigenvalues --- 0.41753 0.42193 0.44012 0.50623 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-7.84202430D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.53830 0.43411 -0.01989 0.04748 Iteration 1 RMS(Cart)= 0.01183168 RMS(Int)= 0.00019295 Iteration 2 RMS(Cart)= 0.00018176 RMS(Int)= 0.00000487 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88905 -0.00058 -0.00194 0.00041 -0.00153 2.88752 R2 2.86904 -0.00054 -0.00296 0.00173 -0.00123 2.86781 R3 2.07051 0.00001 0.00128 -0.00118 0.00010 2.07061 R4 2.07059 0.00005 0.00139 -0.00123 0.00015 2.07074 R5 2.06311 0.00007 0.00013 0.00004 0.00018 2.06328 R6 2.06468 0.00002 0.00028 -0.00022 0.00006 2.06473 R7 2.06462 0.00004 0.00036 -0.00026 0.00009 2.06472 R8 2.63686 0.00057 0.00245 -0.00100 0.00145 2.63830 R9 2.63690 0.00066 0.00163 -0.00023 0.00140 2.63830 R10 2.62586 0.00063 0.00123 0.00005 0.00128 2.62715 R11 2.04510 0.00040 0.00028 0.00055 0.00083 2.04593 R12 2.63671 0.00101 0.00167 0.00022 0.00190 2.63861 R13 2.04820 0.00008 0.00044 -0.00021 0.00023 2.04843 R14 2.63425 0.00158 0.00274 0.00016 0.00290 2.63714 R15 2.87381 0.00168 0.00509 -0.00070 0.00439 2.87820 R16 2.62546 0.00091 0.00203 -0.00009 0.00194 2.62741 R17 2.04534 0.00013 0.00006 0.00036 0.00042 2.04576 R18 2.05097 0.00023 0.00029 0.00021 0.00050 2.05148 R19 2.88278 -0.00041 0.00158 -0.00267 -0.00108 2.88170 R20 2.72203 -0.00209 -0.00744 0.00380 -0.00365 2.71838 R21 2.06921 -0.00062 -0.00197 0.00066 -0.00131 2.06790 R22 2.06096 -0.00010 -0.00080 0.00049 -0.00032 2.06065 R23 2.06431 0.00008 0.00061 -0.00053 0.00008 2.06439 R24 2.06658 -0.00008 0.00079 -0.00067 0.00012 2.06670 R25 1.82384 -0.00051 0.00026 -0.00060 -0.00033 1.82351 A1 2.03804 -0.00110 -0.00197 -0.00248 -0.00445 2.03359 A2 1.90144 0.00030 0.00000 0.00074 0.00074 1.90218 A3 1.90087 0.00028 -0.00016 0.00087 0.00070 1.90157 A4 1.88751 0.00036 0.00107 -0.00015 0.00092 1.88843 A5 1.88774 0.00037 0.00128 -0.00037 0.00091 1.88865 A6 1.83798 -0.00013 -0.00003 0.00183 0.00180 1.83977 A7 1.92181 0.00005 0.00083 -0.00039 0.00044 1.92225 A8 1.95117 -0.00004 0.00022 -0.00068 -0.00047 1.95071 A9 1.95052 -0.00008 0.00008 -0.00071 -0.00063 1.94989 A10 1.87667 0.00002 -0.00008 0.00052 0.00044 1.87711 A11 1.87748 0.00005 0.00001 0.00050 0.00051 1.87799 A12 1.88304 0.00001 -0.00110 0.00087 -0.00023 1.88281 A13 2.15264 -0.00063 -0.00320 0.00106 -0.00214 2.15050 A14 2.08153 0.00036 0.00252 -0.00111 0.00141 2.08294 A15 2.04900 0.00027 0.00069 0.00005 0.00073 2.04974 A16 2.11309 0.00019 0.00013 0.00027 0.00040 2.11349 A17 2.09669 -0.00017 -0.00042 -0.00018 -0.00061 2.09609 A18 2.07340 -0.00002 0.00029 -0.00009 0.00021 2.07360 A19 2.11791 0.00001 -0.00014 -0.00001 -0.00014 2.11776 A20 2.08732 -0.00003 -0.00003 0.00003 0.00000 2.08732 A21 2.07792 0.00002 0.00016 -0.00002 0.00014 2.07807 A22 2.05463 -0.00040 -0.00026 -0.00048 -0.00074 2.05389 A23 2.07181 0.00036 -0.00068 0.00170 0.00103 2.07284 A24 2.15673 0.00004 0.00094 -0.00122 -0.00028 2.15645 A25 2.10863 0.00029 0.00078 0.00024 0.00101 2.10964 A26 2.10136 -0.00016 0.00011 -0.00077 -0.00065 2.10071 A27 2.07319 -0.00013 -0.00089 0.00053 -0.00036 2.07283 A28 2.12311 -0.00036 -0.00120 -0.00007 -0.00127 2.12184 A29 2.08217 0.00012 0.00082 -0.00045 0.00036 2.08254 A30 2.07790 0.00025 0.00038 0.00052 0.00091 2.07881 A31 2.01262 -0.00020 -0.00082 0.00330 0.00249 2.01511 A32 1.92237 0.00170 0.00785 0.00269 0.01053 1.93290 A33 1.87919 0.00022 0.00438 -0.00010 0.00427 1.88346 A34 1.93117 -0.00084 0.00108 -0.00253 -0.00147 1.92970 A35 1.88620 0.00043 0.00163 -0.00187 -0.00025 1.88595 A36 1.82121 -0.00144 -0.01587 -0.00208 -0.01797 1.80324 A37 1.90205 0.00003 0.00042 -0.00046 -0.00004 1.90201 A38 1.94669 -0.00011 0.00052 -0.00080 -0.00028 1.94641 A39 1.94472 0.00023 0.00233 -0.00173 0.00060 1.94532 A40 1.89035 0.00001 0.00192 -0.00101 0.00092 1.89126 A41 1.88736 -0.00012 -0.00155 0.00112 -0.00042 1.88694 A42 1.89100 -0.00004 -0.00372 0.00296 -0.00076 1.89024 A43 1.89619 -0.00236 -0.00729 -0.00143 -0.00872 1.88748 D1 3.13732 0.00000 0.00025 -0.00036 -0.00010 3.13721 D2 -1.06094 0.00003 0.00084 -0.00040 0.00044 -1.06050 D3 1.05180 -0.00004 -0.00037 -0.00026 -0.00063 1.05117 D4 0.99373 0.00008 0.00026 0.00106 0.00132 0.99506 D5 3.07866 0.00011 0.00085 0.00101 0.00187 3.08053 D6 -1.09179 0.00004 -0.00035 0.00115 0.00080 -1.09099 D7 -1.00244 -0.00008 0.00039 -0.00196 -0.00157 -1.00401 D8 1.08249 -0.00005 0.00098 -0.00201 -0.00103 1.08146 D9 -3.08796 -0.00012 -0.00023 -0.00187 -0.00209 -3.09005 D10 0.02467 0.00000 -0.00367 0.00162 -0.00205 0.02261 D11 -3.12042 -0.00001 -0.00371 0.00203 -0.00168 -3.12210 D12 2.17545 -0.00010 -0.00423 0.00069 -0.00353 2.17191 D13 -0.96964 -0.00011 -0.00426 0.00110 -0.00316 -0.97280 D14 -2.12554 0.00011 -0.00308 0.00256 -0.00052 -2.12606 D15 1.01256 0.00011 -0.00312 0.00297 -0.00015 1.01241 D16 3.13617 0.00003 0.00005 0.00170 0.00176 3.13793 D17 -0.00141 -0.00002 -0.00111 0.00073 -0.00037 -0.00179 D18 -0.00199 0.00004 0.00009 0.00131 0.00139 -0.00060 D19 -3.13957 -0.00001 -0.00108 0.00034 -0.00074 -3.14031 D20 -3.13772 0.00001 0.00081 -0.00074 0.00007 -3.13765 D21 0.00437 -0.00002 0.00072 -0.00173 -0.00101 0.00335 D22 0.00058 0.00001 0.00077 -0.00036 0.00041 0.00100 D23 -3.14051 -0.00002 0.00068 -0.00135 -0.00067 -3.14118 D24 0.00314 -0.00004 -0.00063 -0.00122 -0.00186 0.00129 D25 3.13589 -0.00004 -0.00158 -0.00020 -0.00178 3.13412 D26 3.14077 0.00001 0.00051 -0.00026 0.00025 3.14102 D27 -0.00966 0.00001 -0.00043 0.00075 0.00032 -0.00933 D28 -0.00272 -0.00001 0.00032 0.00013 0.00045 -0.00226 D29 -3.13896 -0.00002 0.00008 -0.00118 -0.00111 -3.14007 D30 -3.13552 -0.00001 0.00126 -0.00088 0.00038 -3.13514 D31 0.01142 -0.00002 0.00102 -0.00220 -0.00118 0.01024 D32 0.00130 0.00005 0.00053 0.00082 0.00135 0.00264 D33 -3.13851 0.00004 0.00006 0.00099 0.00106 -3.13745 D34 3.13726 0.00006 0.00078 0.00221 0.00299 3.14025 D35 -0.00254 0.00004 0.00031 0.00239 0.00270 0.00016 D36 -3.10327 0.00012 -0.00554 -0.00377 -0.00932 -3.11259 D37 -0.90266 0.00026 0.00207 -0.00230 -0.00022 -0.90287 D38 1.07298 -0.00047 -0.01036 -0.00345 -0.01381 1.05917 D39 0.04400 0.00011 -0.00580 -0.00517 -0.01098 0.03303 D40 2.24462 0.00025 0.00182 -0.00370 -0.00187 2.24274 D41 -2.06294 -0.00047 -0.01061 -0.00485 -0.01547 -2.07840 D42 -0.00027 -0.00005 -0.00110 -0.00071 -0.00181 -0.00208 D43 3.14083 -0.00003 -0.00101 0.00028 -0.00073 3.14010 D44 3.13956 -0.00004 -0.00064 -0.00089 -0.00152 3.13804 D45 -0.00253 -0.00001 -0.00055 0.00010 -0.00044 -0.00297 D46 3.11520 0.00035 0.00639 0.00360 0.00998 3.12518 D47 -1.08181 0.00032 0.00937 0.00155 0.01092 -1.07089 D48 1.03392 0.00035 0.00659 0.00357 0.01016 1.04409 D49 0.91909 -0.00109 -0.00467 -0.00058 -0.00525 0.91385 D50 3.00528 -0.00113 -0.00169 -0.00263 -0.00431 3.00097 D51 -1.16218 -0.00110 -0.00447 -0.00060 -0.00507 -1.16725 D52 -1.06487 0.00082 0.01270 0.00425 0.01695 -1.04793 D53 1.02131 0.00078 0.01569 0.00220 0.01788 1.03919 D54 3.13704 0.00081 0.01291 0.00423 0.01713 -3.12902 D55 -0.89980 -0.00011 -0.05197 0.00190 -0.05004 -0.94984 D56 1.34604 0.00030 -0.04600 0.00638 -0.03962 1.30642 D57 -2.91236 -0.00038 -0.05207 0.00188 -0.05021 -2.96257 Item Value Threshold Converged? Maximum Force 0.002363 0.000450 NO RMS Force 0.000536 0.000300 NO Maximum Displacement 0.085204 0.001800 NO RMS Displacement 0.011853 0.001200 NO Predicted change in Energy=-1.033480D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092964 -0.008890 0.054046 2 6 0 0.068606 -0.057210 1.572719 3 1 0 1.127699 -0.061410 1.838100 4 1 0 -0.388870 0.809018 2.056622 5 1 0 -0.382355 -0.956525 1.998919 6 6 0 -1.514884 -0.003588 -0.476197 7 6 0 -2.639578 -0.013751 0.350931 8 6 0 -3.923305 -0.003967 -0.182620 9 6 0 -4.136119 0.014810 -1.562471 10 6 0 -3.013542 0.026259 -2.391420 11 6 0 -1.730695 0.015974 -1.855406 12 1 0 -0.877725 0.023911 -2.526894 13 1 0 -3.128276 0.044782 -3.467734 14 6 0 -5.567352 0.026768 -2.083236 15 6 0 -5.712766 0.007169 -3.601090 16 1 0 -6.773056 0.000964 -3.855691 17 1 0 -5.254041 0.886531 -4.059008 18 1 0 -5.253537 -0.885271 -4.035516 19 8 0 -6.334941 -1.034474 -1.488368 20 1 0 -5.868450 -1.865151 -1.641685 21 1 0 -6.054716 0.931605 -1.707460 22 1 0 -4.779438 -0.019257 0.482080 23 1 0 -2.521963 -0.027752 1.427090 24 1 0 0.433864 -0.862002 -0.387828 25 1 0 0.419147 0.880400 -0.330217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528008 0.000000 3 H 2.162319 1.091843 0.000000 4 H 2.183311 1.092610 1.762208 0.000000 5 H 2.182725 1.092602 1.762769 1.766498 0.000000 6 C 1.517578 2.590053 3.513198 2.888496 2.883906 7 C 2.563866 2.971349 4.050471 2.941431 2.949533 8 C 3.837649 4.361124 5.440519 4.262321 4.266709 9 C 4.354399 5.245409 6.267174 5.269769 5.264763 10 C 3.809372 5.022052 5.920000 5.223666 5.211918 11 C 2.515709 3.872323 4.671016 4.211101 4.197571 12 H 2.697810 4.208201 4.804392 4.675895 4.657213 13 H 4.649617 5.969642 6.802681 6.213445 6.198951 14 C 5.876918 6.718413 7.759404 6.675852 6.671960 15 C 6.703913 7.758654 8.739648 7.810027 7.791155 16 H 7.740141 8.733806 9.738844 8.738777 8.719766 17 H 6.660008 7.806252 8.740771 7.815166 7.989284 18 H 6.642595 7.775808 8.711961 7.978078 7.755507 19 O 6.511002 7.164546 8.228198 7.163880 6.899314 20 H 6.299004 6.989254 8.019257 7.131230 6.646566 21 H 6.287282 7.016580 8.071193 6.803318 7.034057 22 H 4.705992 4.969353 6.060927 4.737331 4.744851 23 H 2.790276 2.594826 3.672886 2.376253 2.401568 24 H 1.095719 2.150546 2.465179 3.073196 2.524224 25 H 1.095789 2.150153 2.467924 2.520909 3.072714 6 7 8 9 10 6 C 0.000000 7 C 1.396130 0.000000 8 C 2.426248 1.390226 0.000000 9 C 2.837464 2.429312 1.396292 0.000000 10 C 2.432066 2.768020 2.389013 1.395517 0.000000 11 C 1.396129 2.386393 2.757926 2.423195 1.390364 12 H 2.147577 3.374525 3.843431 3.398136 2.140110 13 H 3.399215 3.850253 3.380299 2.155614 1.082570 14 C 4.359586 3.807712 2.513200 1.523078 2.572338 15 C 5.233286 5.006335 3.858527 2.577177 2.957952 16 H 6.250550 5.897587 4.648931 3.494638 4.034685 17 H 5.254535 5.205140 4.194071 2.870948 2.922457 18 H 5.236758 5.180081 4.170254 2.859147 2.924297 19 O 5.031915 4.252129 2.929661 2.437480 3.601715 20 H 4.876198 4.221826 3.062101 2.557636 3.505715 21 H 4.795901 4.098029 2.782686 2.131325 3.245950 22 H 3.402330 2.143883 1.083984 2.143643 3.373049 23 H 2.153437 1.082658 2.134360 3.397762 3.850401 24 H 2.131268 3.272818 4.445589 4.799305 4.085094 25 H 2.131484 3.258722 4.434048 4.797723 4.094077 11 12 13 14 15 11 C 0.000000 12 H 1.085595 0.000000 13 H 2.133931 2.439384 0.000000 14 C 3.843430 4.710567 2.804683 0.000000 15 C 4.347917 4.952959 2.588202 1.524930 0.000000 16 H 5.424645 6.043274 3.665631 2.143826 1.090447 17 H 4.245903 4.716315 2.361572 2.177391 1.092426 18 H 4.239756 4.717020 2.388327 2.177543 1.093649 19 O 4.736797 5.655080 3.919870 1.438505 2.436333 20 H 4.550310 5.409204 3.806685 1.965957 2.714606 21 H 4.422377 5.319456 3.528323 1.094285 2.134794 22 H 3.841864 4.927388 4.281526 2.683984 4.188565 23 H 3.376803 4.282543 4.932766 4.647553 5.955253 24 H 2.758613 2.660961 4.795510 6.299120 6.990105 25 H 2.774033 2.690882 4.809000 6.296025 7.004392 16 17 18 19 20 16 H 0.000000 17 H 1.770021 0.000000 18 H 1.768245 1.771958 0.000000 19 O 2.620744 3.386266 2.771220 0.000000 20 H 3.033566 3.713853 2.658704 0.964958 0.000000 21 H 2.448878 2.484529 3.059864 1.997998 2.803724 22 H 4.774011 4.654801 4.624221 2.707936 3.017225 23 H 6.780885 6.196566 6.167406 4.904303 4.898203 24 H 8.044283 6.991937 6.756677 6.859858 6.503662 25 H 8.057926 6.788887 7.001870 7.115179 6.985118 21 22 23 24 25 21 H 0.000000 22 H 2.706392 0.000000 23 H 4.819348 2.447307 0.000000 24 H 6.860038 5.352147 3.567465 0.000000 25 H 6.618937 5.338024 3.544431 1.743417 0.000000 Stoichiometry C10H14O Framework group C1[X(C10H14O)] Deg. of freedom 69 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 -3.217676 0.571898 0.133168 2 6 0 -4.120313 -0.656366 0.026292 3 1 0 -5.167340 -0.363184 0.125794 4 1 0 -4.008930 -1.158397 -0.937739 5 1 0 -3.905411 -1.385606 0.811025 6 6 0 -1.724262 0.327134 0.019808 7 6 0 -1.170675 -0.935861 -0.198279 8 6 0 0.205013 -1.109098 -0.299278 9 6 0 1.083215 -0.029568 -0.185225 10 6 0 0.532313 1.234150 0.031551 11 6 0 -0.843834 1.404765 0.132657 12 1 0 -1.241412 2.400492 0.302883 13 1 0 1.172938 2.102041 0.122776 14 6 0 2.579581 -0.285972 -0.307339 15 6 0 3.470951 0.938774 -0.131650 16 1 0 4.514050 0.634127 -0.222264 17 1 0 3.266244 1.695825 -0.892153 18 1 0 3.334306 1.395158 0.852783 19 8 0 2.989898 -1.341035 0.580229 20 1 0 2.702498 -1.111939 1.472451 21 1 0 2.769491 -0.704023 -1.300631 22 1 0 0.609073 -2.101735 -0.461850 23 1 0 -1.813912 -1.801487 -0.293604 24 1 0 -3.410652 1.074146 1.087687 25 1 0 -3.506003 1.293731 -0.639216 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0237290 0.5381649 0.4723667 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 403 symmetry adapted cartesian basis functions of A symmetry. There are 381 symmetry adapted basis functions of A symmetry. 381 basis functions, 574 primitive gaussians, 403 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 588.7854504448 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 381 RedAO= T EigKep= 1.00D-06 NBF= 381 NBsUse= 380 1.00D-06 EigRej= 7.12D-07 NBFU= 380 Initial guess from the checkpoint file: "/scratch/webmo-13362/402261/Gau-17395.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000802 -0.000269 -0.000384 Ang= 0.11 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -464.863925856 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0044 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 -0.000092067 -0.000002890 0.000091192 2 6 0.000015509 -0.000001452 -0.000137549 3 1 0.000008685 -0.000006956 0.000074661 4 1 0.000020788 -0.000023893 0.000017246 5 1 0.000010359 0.000001600 -0.000001833 6 6 -0.000076118 -0.000026758 0.000109869 7 6 -0.000033911 -0.000024676 -0.000175122 8 6 0.000080248 0.000044698 -0.000050922 9 6 -0.000337429 0.000004932 0.000177216 10 6 0.000139319 -0.000082904 0.000064186 11 6 -0.000069937 0.000042320 -0.000121527 12 1 0.000009719 0.000010395 0.000004271 13 1 -0.000030170 0.000021403 -0.000019984 14 6 0.000551118 0.000010659 -0.000205481 15 6 -0.000033840 -0.000112675 0.000289121 16 1 0.000049925 0.000037050 -0.000017252 17 1 0.000001414 0.000014569 -0.000068107 18 1 -0.000011977 0.000032709 -0.000125288 19 8 -0.000203476 0.000306974 0.000021191 20 1 0.000128009 0.000003768 -0.000028503 21 1 -0.000200602 -0.000223992 0.000155794 22 1 -0.000004795 -0.000045118 -0.000001899 23 1 -0.000027670 0.000000809 0.000006915 24 1 0.000043956 0.000097717 -0.000034129 25 1 0.000062941 -0.000078290 -0.000024065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000551118 RMS 0.000119323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000273934 RMS 0.000060862 Search for a local minimum. Step number 11 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -1.15D-04 DEPred=-1.03D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 9.62D-02 DXNew= 2.8073D+00 2.8866D-01 Trust test= 1.11D+00 RLast= 9.62D-02 DXMaxT set to 1.67D+00 ITU= 1 0 1 1 0 0 1 1 1 1 0 Eigenvalues --- 0.00210 0.00236 0.00237 0.00238 0.00250 Eigenvalues --- 0.01085 0.01182 0.01762 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01773 0.01778 0.03492 Eigenvalues --- 0.03875 0.04580 0.05301 0.05322 0.05498 Eigenvalues --- 0.05589 0.05926 0.08408 0.09916 0.13212 Eigenvalues --- 0.14479 0.15902 0.15971 0.15994 0.15999 Eigenvalues --- 0.16000 0.16001 0.16011 0.16025 0.16065 Eigenvalues --- 0.17437 0.19158 0.20312 0.21936 0.22970 Eigenvalues --- 0.23349 0.23625 0.24921 0.26876 0.28406 Eigenvalues --- 0.28482 0.29475 0.31990 0.33688 0.34537 Eigenvalues --- 0.34620 0.34806 0.34811 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34824 0.34852 Eigenvalues --- 0.34940 0.37434 0.38137 0.38916 0.41694 Eigenvalues --- 0.41755 0.42191 0.44779 0.50940 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.26903163D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96675 -0.00453 0.03612 0.02208 -0.02042 Iteration 1 RMS(Cart)= 0.00208148 RMS(Int)= 0.00001007 Iteration 2 RMS(Cart)= 0.00001032 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88752 -0.00004 -0.00026 0.00005 -0.00021 2.88731 R2 2.86781 0.00006 -0.00038 0.00048 0.00010 2.86791 R3 2.07061 -0.00004 0.00017 -0.00027 -0.00010 2.07050 R4 2.07074 -0.00003 0.00018 -0.00024 -0.00006 2.07068 R5 2.06328 0.00003 0.00001 0.00006 0.00007 2.06336 R6 2.06473 -0.00001 0.00004 -0.00006 -0.00002 2.06471 R7 2.06472 -0.00001 0.00005 -0.00007 -0.00002 2.06470 R8 2.63830 -0.00004 0.00020 -0.00027 -0.00007 2.63823 R9 2.63830 0.00003 0.00009 0.00003 0.00012 2.63842 R10 2.62715 -0.00009 0.00003 -0.00023 -0.00020 2.62695 R11 2.04593 0.00000 0.00000 0.00004 0.00004 2.04597 R12 2.63861 -0.00015 0.00010 -0.00038 -0.00028 2.63833 R13 2.04843 0.00000 0.00003 -0.00002 0.00001 2.04845 R14 2.63714 0.00005 0.00017 -0.00005 0.00013 2.63727 R15 2.87820 -0.00027 0.00047 -0.00155 -0.00107 2.87713 R16 2.62741 -0.00010 0.00010 -0.00033 -0.00023 2.62718 R17 2.04576 0.00002 -0.00001 0.00011 0.00010 2.04586 R18 2.05148 0.00001 0.00001 0.00001 0.00002 2.05150 R19 2.88170 -0.00007 0.00023 -0.00047 -0.00025 2.88145 R20 2.71838 -0.00019 -0.00096 0.00036 -0.00060 2.71778 R21 2.06790 -0.00004 -0.00021 0.00014 -0.00008 2.06782 R22 2.06065 -0.00005 -0.00013 -0.00003 -0.00015 2.06050 R23 2.06439 0.00004 0.00010 0.00003 0.00012 2.06451 R24 2.06670 0.00003 0.00010 -0.00002 0.00008 2.06678 R25 1.82351 0.00006 -0.00001 0.00034 0.00033 1.82384 A1 2.03359 0.00000 0.00008 0.00008 0.00017 2.03376 A2 1.90218 0.00002 -0.00005 0.00019 0.00014 1.90232 A3 1.90157 0.00000 -0.00007 0.00020 0.00013 1.90171 A4 1.88843 0.00001 0.00025 -0.00004 0.00022 1.88864 A5 1.88865 0.00003 0.00026 0.00020 0.00046 1.88911 A6 1.83977 -0.00006 -0.00055 -0.00073 -0.00128 1.83850 A7 1.92225 0.00010 0.00019 0.00050 0.00069 1.92293 A8 1.95071 0.00001 0.00012 -0.00002 0.00010 1.95080 A9 1.94989 -0.00001 0.00010 -0.00014 -0.00004 1.94985 A10 1.87711 -0.00005 -0.00010 -0.00021 -0.00032 1.87679 A11 1.87799 -0.00004 -0.00009 -0.00014 -0.00023 1.87775 A12 1.88281 -0.00001 -0.00023 0.00001 -0.00023 1.88259 A13 2.15050 0.00006 -0.00034 0.00048 0.00014 2.15064 A14 2.08294 -0.00003 0.00035 -0.00037 -0.00003 2.08292 A15 2.04974 -0.00003 -0.00001 -0.00011 -0.00012 2.04962 A16 2.11349 0.00007 0.00006 0.00024 0.00030 2.11379 A17 2.09609 0.00000 -0.00007 0.00008 0.00001 2.09610 A18 2.07360 -0.00006 0.00001 -0.00032 -0.00030 2.07330 A19 2.11776 -0.00002 -0.00001 -0.00016 -0.00017 2.11760 A20 2.08732 0.00002 0.00003 0.00012 0.00015 2.08747 A21 2.07807 0.00001 -0.00002 0.00004 0.00002 2.07808 A22 2.05389 0.00000 -0.00007 0.00005 -0.00002 2.05387 A23 2.07284 0.00013 -0.00001 0.00068 0.00066 2.07350 A24 2.15645 -0.00012 0.00008 -0.00072 -0.00065 2.15580 A25 2.10964 0.00004 0.00011 0.00009 0.00020 2.10985 A26 2.10071 -0.00005 -0.00001 -0.00031 -0.00032 2.10040 A27 2.07283 0.00001 -0.00010 0.00021 0.00011 2.07294 A28 2.12184 -0.00005 -0.00008 -0.00011 -0.00019 2.12165 A29 2.08254 0.00001 0.00008 -0.00004 0.00005 2.08258 A30 2.07881 0.00004 0.00000 0.00015 0.00015 2.07896 A31 2.01511 -0.00003 -0.00030 0.00057 0.00027 2.01538 A32 1.93290 0.00005 0.00108 -0.00052 0.00056 1.93346 A33 1.88346 0.00006 0.00036 0.00062 0.00097 1.88443 A34 1.92970 0.00002 0.00009 -0.00015 -0.00006 1.92964 A35 1.88595 0.00007 -0.00002 0.00078 0.00076 1.88670 A36 1.80324 -0.00018 -0.00135 -0.00147 -0.00282 1.80042 A37 1.90201 0.00000 0.00003 -0.00015 -0.00011 1.90190 A38 1.94641 0.00005 0.00011 0.00014 0.00025 1.94666 A39 1.94532 0.00016 0.00039 0.00078 0.00117 1.94649 A40 1.89126 -0.00005 0.00024 -0.00072 -0.00048 1.89079 A41 1.88694 -0.00007 -0.00029 -0.00006 -0.00034 1.88660 A42 1.89024 -0.00011 -0.00050 -0.00005 -0.00055 1.88969 A43 1.88748 -0.00019 -0.00039 -0.00045 -0.00084 1.88664 D1 3.13721 -0.00001 0.00003 -0.00078 -0.00075 3.13646 D2 -1.06050 0.00000 0.00010 -0.00074 -0.00063 -1.06113 D3 1.05117 -0.00001 -0.00004 -0.00084 -0.00089 1.05028 D4 0.99506 -0.00003 -0.00033 -0.00095 -0.00128 0.99378 D5 3.08053 -0.00002 -0.00026 -0.00090 -0.00116 3.07937 D6 -1.09099 -0.00004 -0.00040 -0.00101 -0.00141 -1.09240 D7 -1.00401 0.00003 0.00039 -0.00030 0.00009 -1.00391 D8 1.08146 0.00004 0.00046 -0.00025 0.00021 1.08168 D9 -3.09005 0.00002 0.00031 -0.00036 -0.00004 -3.09010 D10 0.02261 0.00000 -0.00004 0.00113 0.00110 0.02371 D11 -3.12210 0.00000 -0.00004 0.00104 0.00100 -3.12110 D12 2.17191 0.00003 0.00017 0.00141 0.00158 2.17349 D13 -0.97280 0.00003 0.00016 0.00132 0.00148 -0.97132 D14 -2.12606 -0.00002 -0.00022 0.00065 0.00042 -2.12564 D15 1.01241 -0.00003 -0.00023 0.00055 0.00033 1.01274 D16 3.13793 -0.00001 -0.00004 -0.00051 -0.00055 3.13737 D17 -0.00179 0.00000 -0.00007 0.00009 0.00002 -0.00176 D18 -0.00060 -0.00001 -0.00004 -0.00042 -0.00045 -0.00105 D19 -3.14031 0.00000 -0.00006 0.00018 0.00012 -3.14019 D20 -3.13765 0.00000 0.00013 -0.00021 -0.00008 -3.13773 D21 0.00335 0.00000 0.00013 0.00007 0.00021 0.00356 D22 0.00100 0.00000 0.00012 -0.00029 -0.00017 0.00082 D23 -3.14118 0.00000 0.00013 -0.00001 0.00012 -3.14107 D24 0.00129 0.00001 -0.00016 0.00039 0.00024 0.00152 D25 3.13412 -0.00001 -0.00007 -0.00022 -0.00028 3.13383 D26 3.14102 0.00000 -0.00013 -0.00020 -0.00033 3.14069 D27 -0.00933 -0.00002 -0.00004 -0.00081 -0.00085 -0.01018 D28 -0.00226 0.00001 0.00026 0.00034 0.00060 -0.00166 D29 -3.14007 0.00001 0.00019 0.00020 0.00039 -3.13968 D30 -3.13514 0.00002 0.00017 0.00095 0.00112 -3.13402 D31 0.01024 0.00002 0.00010 0.00081 0.00091 0.01114 D32 0.00264 -0.00002 -0.00017 -0.00105 -0.00122 0.00142 D33 -3.13745 0.00000 -0.00010 0.00010 0.00000 -3.13745 D34 3.14025 -0.00002 -0.00010 -0.00089 -0.00100 3.13926 D35 0.00016 0.00000 -0.00003 0.00026 0.00022 0.00038 D36 -3.11259 0.00002 0.00046 -0.00282 -0.00235 -3.11494 D37 -0.90287 0.00006 0.00128 -0.00300 -0.00172 -0.90459 D38 1.05917 -0.00010 0.00042 -0.00466 -0.00424 1.05493 D39 0.03303 0.00001 0.00039 -0.00297 -0.00258 0.03045 D40 2.24274 0.00006 0.00121 -0.00315 -0.00194 2.24080 D41 -2.07840 -0.00010 0.00035 -0.00481 -0.00447 -2.08287 D42 -0.00208 0.00002 -0.00002 0.00105 0.00103 -0.00105 D43 3.14010 0.00001 -0.00002 0.00077 0.00075 3.14084 D44 3.13804 0.00000 -0.00008 -0.00008 -0.00017 3.13787 D45 -0.00297 -0.00001 -0.00009 -0.00036 -0.00046 -0.00343 D46 3.12518 0.00001 0.00041 0.00131 0.00172 3.12690 D47 -1.07089 -0.00002 0.00080 0.00042 0.00121 -1.06967 D48 1.04409 -0.00001 0.00050 0.00100 0.00150 1.04559 D49 0.91385 -0.00005 -0.00091 0.00168 0.00077 0.91462 D50 3.00097 -0.00008 -0.00052 0.00079 0.00026 3.00123 D51 -1.16725 -0.00007 -0.00082 0.00137 0.00055 -1.16670 D52 -1.04793 0.00011 0.00066 0.00307 0.00373 -1.04419 D53 1.03919 0.00008 0.00104 0.00217 0.00322 1.04241 D54 -3.12902 0.00009 0.00075 0.00276 0.00351 -3.12551 D55 -0.94984 0.00002 0.01063 0.00110 0.01173 -0.93811 D56 1.30642 0.00003 0.01117 0.00133 0.01250 1.31891 D57 -2.96257 0.00003 0.01046 0.00139 0.01186 -2.95071 Item Value Threshold Converged? Maximum Force 0.000274 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.011111 0.001800 NO RMS Displacement 0.002081 0.001200 NO Predicted change in Energy=-2.397736D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093373 -0.008367 0.053884 2 6 0 0.068548 -0.056888 1.572403 3 1 0 1.127561 -0.061199 1.838263 4 1 0 -0.388839 0.809194 2.056626 5 1 0 -0.382482 -0.956174 1.998565 6 6 0 -1.515375 -0.003939 -0.476304 7 6 0 -2.640105 -0.013773 0.350714 8 6 0 -3.923851 -0.004170 -0.182523 9 6 0 -4.136706 0.013814 -1.562227 10 6 0 -3.014101 0.023910 -2.391268 11 6 0 -1.731243 0.014553 -1.855581 12 1 0 -0.878316 0.022101 -2.527149 13 1 0 -3.129211 0.041780 -3.467605 14 6 0 -5.567082 0.026145 -2.083678 15 6 0 -5.711939 0.008876 -3.601484 16 1 0 -6.772092 0.004530 -3.856352 17 1 0 -5.252295 0.888448 -4.058234 18 1 0 -5.253934 -0.883133 -4.038190 19 8 0 -6.335430 -1.035269 -1.490863 20 1 0 -5.863091 -1.864347 -1.635805 21 1 0 -6.056427 0.928951 -1.705720 22 1 0 -4.779944 -0.019465 0.482239 23 1 0 -2.522582 -0.026839 1.426918 24 1 0 0.434336 -0.860630 -0.388439 25 1 0 0.418715 0.880836 -0.330524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527898 0.000000 3 H 2.162748 1.091882 0.000000 4 H 2.183274 1.092600 1.762026 0.000000 5 H 2.182592 1.092593 1.762642 1.766335 0.000000 6 C 1.517632 2.590138 3.513631 2.888945 2.883604 7 C 2.563978 2.971731 4.050970 2.942042 2.949643 8 C 3.837768 4.361398 5.440917 4.262822 4.266702 9 C 4.354406 5.245481 6.267492 5.270222 5.264439 10 C 3.809260 5.021946 5.920265 5.224216 5.211201 11 C 2.515790 3.872393 4.671507 4.211753 4.197131 12 H 2.697924 4.208220 4.804924 4.676548 4.656711 13 H 4.649700 5.969680 6.803157 6.214153 6.198342 14 C 5.876381 6.718196 7.759348 6.676038 6.671562 15 C 6.703006 7.758058 8.739251 7.809616 7.790698 16 H 7.739212 8.733242 9.738453 8.738233 8.719525 17 H 6.657948 7.804429 8.739168 7.813514 7.987649 18 H 6.643920 7.777548 8.713882 7.979969 7.757499 19 O 6.511839 7.166014 8.229709 7.165798 6.900721 20 H 6.292008 6.981680 8.011848 7.123855 6.638562 21 H 6.287510 7.016644 8.071548 6.803759 7.033426 22 H 4.706120 4.969682 6.061283 4.737844 4.744928 23 H 2.790452 2.595385 3.673408 2.376624 2.402181 24 H 1.095663 2.150512 2.465330 3.073154 2.524700 25 H 1.095758 2.150133 2.468507 2.521064 3.072650 6 7 8 9 10 6 C 0.000000 7 C 1.396092 0.000000 8 C 2.426327 1.390121 0.000000 9 C 2.837415 2.428975 1.396143 0.000000 10 C 2.431881 2.767627 2.388930 1.395583 0.000000 11 C 1.396190 2.386330 2.758079 2.423285 1.390242 12 H 2.147670 3.374505 3.843597 3.398271 2.140104 13 H 3.399183 3.849919 3.380138 2.155526 1.082623 14 C 4.359001 3.807237 2.513070 1.522510 2.571444 15 C 5.232405 5.005651 3.858332 2.576810 2.956887 16 H 6.249630 5.896868 4.648610 3.494046 4.033527 17 H 5.252728 5.203496 4.193170 2.870466 2.921595 18 H 5.238019 5.181734 4.172274 2.860612 2.924369 19 O 5.032485 4.253267 2.930978 2.437222 3.600529 20 H 4.869107 4.214086 3.054987 2.552118 3.500426 21 H 4.796134 4.097427 2.781857 2.131524 3.247279 22 H 3.402419 2.143884 1.083992 2.143526 3.372999 23 H 2.153425 1.082680 2.134096 3.397357 3.850027 24 H 2.131435 3.273485 4.446315 4.799673 4.084783 25 H 2.131850 3.258956 4.434300 4.797988 4.094535 11 12 13 14 15 11 C 0.000000 12 H 1.085608 0.000000 13 H 2.133935 2.439544 0.000000 14 C 3.842632 4.709693 2.803339 0.000000 15 C 4.346740 4.951594 2.586405 1.524800 0.000000 16 H 5.423407 6.041828 3.663754 2.143569 1.090367 17 H 4.244194 4.714496 2.360757 2.177505 1.092493 18 H 4.240162 4.716856 2.386520 2.178293 1.093692 19 O 4.736421 5.654379 3.917573 1.438189 2.435918 20 H 4.544308 5.403810 3.803014 1.965241 2.719505 21 H 4.423324 5.320710 3.529859 1.094244 2.135211 22 H 3.842023 4.927560 4.281348 2.684325 4.188820 23 H 3.376792 4.282598 4.932450 4.647157 5.954670 24 H 2.758294 2.660141 4.795256 6.298986 6.989735 25 H 2.774629 2.691631 4.809686 6.295539 7.003172 16 17 18 19 20 16 H 0.000000 17 H 1.769703 0.000000 18 H 1.767997 1.771695 0.000000 19 O 2.620571 3.386039 2.771579 0.000000 20 H 3.041350 3.717407 2.665578 0.965133 0.000000 21 H 2.447846 2.486482 3.060728 1.995537 2.800854 22 H 4.774160 4.654388 4.626540 2.710079 3.010467 23 H 6.780285 6.194835 6.169354 4.905933 4.890369 24 H 8.044099 6.990311 6.758521 6.861163 6.497766 25 H 8.056494 6.786475 7.002666 7.115920 6.978602 21 22 23 24 25 21 H 0.000000 22 H 2.704824 0.000000 23 H 4.818196 2.447071 0.000000 24 H 6.860600 5.352976 3.568486 0.000000 25 H 6.619739 5.338275 3.544531 1.742499 0.000000 Stoichiometry C10H14O Framework group C1[X(C10H14O)] Deg. of freedom 69 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 -3.217534 0.572196 0.132269 2 6 0 -4.120524 -0.655722 0.025969 3 1 0 -5.167684 -0.362868 0.125466 4 1 0 -4.009449 -1.158255 -0.937823 5 1 0 -3.905608 -1.384791 0.810844 6 6 0 -1.724068 0.327014 0.019783 7 6 0 -1.170551 -0.935967 -0.198324 8 6 0 0.204981 -1.109685 -0.299168 9 6 0 1.083302 -0.030496 -0.184637 10 6 0 0.532626 1.233214 0.033189 11 6 0 -0.843387 1.404436 0.133406 12 1 0 -1.240756 2.400234 0.303785 13 1 0 1.173714 2.100789 0.124791 14 6 0 2.579227 -0.286025 -0.306908 15 6 0 3.470125 0.939267 -0.133775 16 1 0 4.513120 0.635073 -0.226123 17 1 0 3.264094 1.695640 -0.894690 18 1 0 3.335737 1.397324 0.850239 19 8 0 2.991143 -1.339560 0.581223 20 1 0 2.694451 -1.114254 1.471555 21 1 0 2.769771 -0.707505 -1.298582 22 1 0 0.608863 -2.102441 -0.461504 23 1 0 -1.813871 -1.801480 -0.294362 24 1 0 -3.411007 1.075651 1.085987 25 1 0 -3.505702 1.293971 -0.640185 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0246800 0.5381711 0.4724051 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 403 symmetry adapted cartesian basis functions of A symmetry. There are 381 symmetry adapted basis functions of A symmetry. 381 basis functions, 574 primitive gaussians, 403 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 588.8191019671 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 381 RedAO= T EigKep= 1.00D-06 NBF= 381 NBsUse= 380 1.00D-06 EigRej= 7.10D-07 NBFU= 380 Initial guess from the checkpoint file: "/scratch/webmo-13362/402261/Gau-17395.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000132 0.000002 0.000002 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -464.863927938 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0044 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 -0.000006681 -0.000005453 0.000026134 2 6 -0.000005100 -0.000007183 -0.000030771 3 1 -0.000000295 -0.000005799 0.000005888 4 1 0.000003267 -0.000008296 0.000006669 5 1 0.000003070 -0.000014173 -0.000004615 6 6 -0.000022753 -0.000001364 0.000068869 7 6 0.000053896 0.000002469 -0.000011343 8 6 0.000010395 -0.000007293 -0.000041037 9 6 -0.000151789 -0.000003714 0.000064874 10 6 0.000088144 0.000037477 -0.000018461 11 6 -0.000020715 -0.000022346 -0.000057278 12 1 -0.000002639 0.000005739 0.000009172 13 1 -0.000006740 0.000008013 0.000024151 14 6 0.000182336 0.000190940 -0.000119294 15 6 -0.000029258 -0.000010098 0.000094396 16 1 -0.000007927 0.000010782 -0.000017011 17 1 -0.000007677 0.000023005 -0.000014652 18 1 -0.000011688 0.000023114 -0.000000842 19 8 0.000002349 -0.000331364 0.000061304 20 1 -0.000081997 0.000057181 0.000003785 21 1 0.000020632 0.000059986 -0.000036979 22 1 0.000002124 0.000003079 0.000015215 23 1 -0.000003091 -0.000016235 -0.000001513 24 1 -0.000002684 -0.000002551 -0.000019645 25 1 -0.000005177 0.000014085 -0.000007016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331364 RMS 0.000061108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000274227 RMS 0.000033490 Search for a local minimum. Step number 12 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -2.08D-06 DEPred=-2.40D-06 R= 8.68D-01 TightC=F SS= 1.41D+00 RLast= 2.40D-02 DXNew= 2.8073D+00 7.2043D-02 Trust test= 8.68D-01 RLast= 2.40D-02 DXMaxT set to 1.67D+00 ITU= 1 1 0 1 1 0 0 1 1 1 1 0 Eigenvalues --- 0.00211 0.00223 0.00237 0.00238 0.00271 Eigenvalues --- 0.01084 0.01180 0.01762 0.01764 0.01765 Eigenvalues --- 0.01765 0.01769 0.01775 0.01828 0.03488 Eigenvalues --- 0.03827 0.04728 0.05295 0.05301 0.05493 Eigenvalues --- 0.05577 0.05785 0.08430 0.09917 0.13212 Eigenvalues --- 0.14589 0.15675 0.15919 0.15986 0.15999 Eigenvalues --- 0.16000 0.16002 0.16007 0.16041 0.16076 Eigenvalues --- 0.17008 0.19389 0.20378 0.21940 0.22988 Eigenvalues --- 0.23384 0.23588 0.24750 0.26836 0.28160 Eigenvalues --- 0.28478 0.29365 0.33088 0.33960 0.34502 Eigenvalues --- 0.34783 0.34804 0.34810 0.34811 0.34813 Eigenvalues --- 0.34813 0.34813 0.34817 0.34839 0.34899 Eigenvalues --- 0.36137 0.37402 0.38108 0.38943 0.41551 Eigenvalues --- 0.41697 0.42074 0.44704 0.50846 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.69428108D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92754 0.14781 -0.03920 -0.03942 0.00327 Iteration 1 RMS(Cart)= 0.00249239 RMS(Int)= 0.00000301 Iteration 2 RMS(Cart)= 0.00000376 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88731 -0.00002 0.00005 -0.00010 -0.00005 2.88726 R2 2.86791 -0.00002 0.00014 -0.00016 -0.00002 2.86789 R3 2.07050 0.00001 -0.00009 0.00007 -0.00002 2.07048 R4 2.07068 0.00001 -0.00010 0.00010 0.00000 2.07068 R5 2.06336 0.00000 0.00000 0.00001 0.00001 2.06337 R6 2.06471 0.00000 -0.00002 0.00001 0.00000 2.06471 R7 2.06470 0.00000 -0.00002 0.00002 0.00000 2.06470 R8 2.63823 -0.00005 -0.00011 -0.00001 -0.00012 2.63811 R9 2.63842 0.00003 -0.00006 0.00015 0.00010 2.63851 R10 2.62695 0.00001 -0.00001 0.00004 0.00003 2.62698 R11 2.04597 0.00000 0.00004 -0.00003 0.00001 2.04598 R12 2.63833 -0.00001 0.00000 -0.00005 -0.00005 2.63828 R13 2.04845 0.00001 -0.00002 0.00005 0.00002 2.04847 R14 2.63727 0.00006 -0.00004 0.00022 0.00018 2.63745 R15 2.87713 -0.00006 -0.00003 -0.00032 -0.00035 2.87678 R16 2.62718 -0.00003 -0.00002 -0.00005 -0.00008 2.62710 R17 2.04586 -0.00002 0.00003 -0.00006 -0.00004 2.04582 R18 2.05150 -0.00001 0.00001 -0.00002 -0.00001 2.05149 R19 2.88145 -0.00005 -0.00025 0.00002 -0.00023 2.88122 R20 2.71778 0.00027 0.00041 0.00036 0.00077 2.71856 R21 2.06782 0.00003 0.00008 -0.00003 0.00006 2.06788 R22 2.06050 0.00001 0.00007 -0.00004 0.00003 2.06052 R23 2.06451 0.00002 -0.00006 0.00011 0.00005 2.06456 R24 2.06678 -0.00002 -0.00006 0.00002 -0.00004 2.06674 R25 1.82384 -0.00009 -0.00011 -0.00006 -0.00016 1.82367 A1 2.03376 0.00000 -0.00015 0.00005 -0.00010 2.03365 A2 1.90232 0.00001 0.00004 0.00009 0.00014 1.90245 A3 1.90171 0.00001 0.00006 0.00005 0.00011 1.90182 A4 1.88864 -0.00001 0.00000 -0.00011 -0.00010 1.88854 A5 1.88911 -0.00001 -0.00003 -0.00004 -0.00007 1.88904 A6 1.83850 0.00000 0.00011 -0.00007 0.00003 1.83853 A7 1.92293 0.00001 -0.00006 0.00019 0.00013 1.92306 A8 1.95080 0.00000 -0.00004 0.00004 -0.00001 1.95080 A9 1.94985 0.00000 -0.00004 -0.00002 -0.00006 1.94979 A10 1.87679 -0.00001 0.00005 -0.00011 -0.00006 1.87673 A11 1.87775 0.00000 0.00003 -0.00005 -0.00002 1.87773 A12 1.88259 0.00000 0.00007 -0.00005 0.00002 1.88260 A13 2.15064 0.00001 0.00010 -0.00003 0.00008 2.15072 A14 2.08292 -0.00002 -0.00010 -0.00001 -0.00011 2.08281 A15 2.04962 0.00001 -0.00001 0.00004 0.00003 2.04965 A16 2.11379 0.00000 0.00001 0.00001 0.00003 2.11381 A17 2.09610 0.00000 -0.00002 0.00006 0.00004 2.09614 A18 2.07330 0.00000 0.00001 -0.00007 -0.00007 2.07323 A19 2.11760 0.00002 0.00001 0.00002 0.00003 2.11763 A20 2.08747 -0.00002 -0.00002 -0.00007 -0.00009 2.08738 A21 2.07808 0.00000 0.00001 0.00005 0.00006 2.07814 A22 2.05387 -0.00003 -0.00005 -0.00004 -0.00009 2.05379 A23 2.07350 0.00002 0.00009 0.00007 0.00015 2.07366 A24 2.15580 0.00001 -0.00004 -0.00003 -0.00006 2.15574 A25 2.10985 0.00001 0.00001 0.00006 0.00007 2.10991 A26 2.10040 -0.00001 -0.00004 -0.00007 -0.00011 2.10029 A27 2.07294 0.00000 0.00002 0.00002 0.00004 2.07298 A28 2.12165 0.00000 0.00002 -0.00008 -0.00007 2.12158 A29 2.08258 0.00000 -0.00005 0.00002 -0.00002 2.08256 A30 2.07896 0.00001 0.00003 0.00006 0.00009 2.07905 A31 2.01538 0.00010 0.00025 0.00026 0.00051 2.01589 A32 1.93346 -0.00005 0.00006 -0.00039 -0.00032 1.93314 A33 1.88443 -0.00002 -0.00015 0.00022 0.00008 1.88451 A34 1.92964 -0.00005 -0.00017 -0.00009 -0.00026 1.92938 A35 1.88670 -0.00005 -0.00029 0.00013 -0.00016 1.88654 A36 1.80042 0.00007 0.00028 -0.00015 0.00013 1.80055 A37 1.90190 0.00002 0.00005 0.00005 0.00009 1.90199 A38 1.94666 0.00002 -0.00010 0.00023 0.00013 1.94679 A39 1.94649 0.00000 -0.00020 0.00034 0.00014 1.94663 A40 1.89079 -0.00002 -0.00014 -0.00011 -0.00025 1.89054 A41 1.88660 -0.00001 0.00015 -0.00022 -0.00007 1.88653 A42 1.88969 -0.00001 0.00025 -0.00031 -0.00006 1.88963 A43 1.88664 0.00007 0.00011 -0.00004 0.00007 1.88671 D1 3.13646 0.00000 0.00003 -0.00014 -0.00011 3.13635 D2 -1.06113 0.00000 0.00002 -0.00012 -0.00010 -1.06124 D3 1.05028 0.00000 0.00005 -0.00018 -0.00013 1.05015 D4 0.99378 0.00000 0.00011 -0.00011 -0.00001 0.99377 D5 3.07937 0.00000 0.00009 -0.00010 0.00000 3.07937 D6 -1.09240 0.00000 0.00013 -0.00016 -0.00003 -1.09243 D7 -1.00391 0.00000 -0.00007 -0.00011 -0.00018 -1.00410 D8 1.08168 0.00000 -0.00009 -0.00009 -0.00018 1.08150 D9 -3.09010 0.00000 -0.00005 -0.00015 -0.00020 -3.09030 D10 0.02371 0.00000 0.00004 0.00110 0.00114 0.02485 D11 -3.12110 0.00000 0.00009 0.00096 0.00105 -3.12006 D12 2.17349 0.00001 -0.00001 0.00117 0.00116 2.17465 D13 -0.97132 0.00001 0.00004 0.00103 0.00107 -0.97025 D14 -2.12564 0.00000 0.00009 0.00102 0.00111 -2.12452 D15 1.01274 0.00000 0.00015 0.00088 0.00103 1.01376 D16 3.13737 0.00000 0.00019 -0.00020 -0.00001 3.13736 D17 -0.00176 0.00000 0.00008 -0.00024 -0.00016 -0.00193 D18 -0.00105 0.00000 0.00014 -0.00006 0.00007 -0.00098 D19 -3.14019 0.00000 0.00003 -0.00010 -0.00008 -3.14027 D20 -3.13773 0.00001 -0.00008 0.00037 0.00030 -3.13743 D21 0.00356 0.00000 -0.00018 0.00033 0.00016 0.00372 D22 0.00082 0.00001 -0.00002 0.00024 0.00022 0.00104 D23 -3.14107 0.00000 -0.00013 0.00020 0.00008 -3.14099 D24 0.00152 0.00000 -0.00012 0.00003 -0.00009 0.00143 D25 3.13383 0.00000 -0.00002 -0.00007 -0.00009 3.13375 D26 3.14069 0.00000 -0.00001 0.00007 0.00006 3.14075 D27 -0.01018 0.00000 0.00009 -0.00003 0.00006 -0.01012 D28 -0.00166 0.00000 -0.00001 -0.00017 -0.00018 -0.00184 D29 -3.13968 -0.00001 -0.00013 -0.00038 -0.00051 -3.14019 D30 -3.13402 -0.00001 -0.00012 -0.00006 -0.00018 -3.13420 D31 0.01114 -0.00001 -0.00023 -0.00028 -0.00051 0.01064 D32 0.00142 0.00001 0.00013 0.00034 0.00047 0.00189 D33 -3.13745 0.00000 0.00007 -0.00016 -0.00009 -3.13754 D34 3.13926 0.00002 0.00025 0.00057 0.00081 3.14007 D35 0.00038 0.00000 0.00019 0.00006 0.00025 0.00064 D36 -3.11494 0.00000 -0.00034 -0.00360 -0.00394 -3.11889 D37 -0.90459 -0.00003 -0.00031 -0.00385 -0.00416 -0.90875 D38 1.05493 0.00001 -0.00002 -0.00411 -0.00413 1.05079 D39 0.03045 -0.00001 -0.00046 -0.00383 -0.00429 0.02616 D40 2.24080 -0.00003 -0.00043 -0.00408 -0.00451 2.23629 D41 -2.08287 0.00001 -0.00014 -0.00434 -0.00448 -2.08735 D42 -0.00105 -0.00001 -0.00011 -0.00039 -0.00050 -0.00154 D43 3.14084 -0.00001 -0.00001 -0.00035 -0.00036 3.14049 D44 3.13787 0.00000 -0.00006 0.00011 0.00005 3.13792 D45 -0.00343 0.00000 0.00005 0.00014 0.00019 -0.00324 D46 3.12690 -0.00001 0.00035 -0.00011 0.00024 3.12714 D47 -1.06967 -0.00001 0.00014 -0.00007 0.00007 -1.06960 D48 1.04559 -0.00001 0.00025 -0.00007 0.00018 1.04577 D49 0.91462 0.00002 0.00020 0.00029 0.00049 0.91511 D50 3.00123 0.00002 0.00000 0.00033 0.00033 3.00155 D51 -1.16670 0.00002 0.00011 0.00033 0.00044 -1.16626 D52 -1.04419 -0.00001 0.00011 0.00045 0.00056 -1.04364 D53 1.04241 -0.00001 -0.00009 0.00048 0.00039 1.04280 D54 -3.12551 -0.00001 0.00002 0.00049 0.00050 -3.12501 D55 -0.93811 -0.00004 -0.00342 -0.00051 -0.00393 -0.94204 D56 1.31891 0.00002 -0.00318 -0.00054 -0.00372 1.31519 D57 -2.95071 -0.00002 -0.00344 -0.00051 -0.00395 -2.95466 Item Value Threshold Converged? Maximum Force 0.000274 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.012992 0.001800 NO RMS Displacement 0.002492 0.001200 NO Predicted change in Energy=-4.206308D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093267 -0.008554 0.053946 2 6 0 0.068703 -0.056235 1.572459 3 1 0 1.127697 -0.060712 1.838412 4 1 0 -0.388411 0.810266 2.056187 5 1 0 -0.382616 -0.955144 1.999109 6 6 0 -1.515334 -0.004163 -0.476038 7 6 0 -2.639962 -0.011986 0.351032 8 6 0 -3.923765 -0.002493 -0.182106 9 6 0 -4.136779 0.013475 -1.561783 10 6 0 -3.014123 0.021888 -2.390932 11 6 0 -1.731251 0.012302 -1.855386 12 1 0 -0.878335 0.018183 -2.526975 13 1 0 -3.129382 0.038080 -3.467260 14 6 0 -5.566962 0.025119 -2.083238 15 6 0 -5.712456 0.011068 -3.600892 16 1 0 -6.772704 0.006172 -3.855410 17 1 0 -5.254109 0.892193 -4.056012 18 1 0 -5.253708 -0.879397 -4.039910 19 8 0 -6.333739 -1.039226 -1.492660 20 1 0 -5.861945 -1.867609 -1.642680 21 1 0 -6.057645 0.926349 -1.703166 22 1 0 -4.779754 -0.016283 0.482844 23 1 0 -2.522418 -0.023512 1.427258 24 1 0 0.434128 -0.861175 -0.388034 25 1 0 0.418879 0.880340 -0.331098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527870 0.000000 3 H 2.162820 1.091888 0.000000 4 H 2.183242 1.092598 1.761991 0.000000 5 H 2.182524 1.092592 1.762633 1.766342 0.000000 6 C 1.517622 2.590024 3.513615 2.888843 2.883360 7 C 2.563968 2.971651 4.050917 2.941621 2.949799 8 C 3.837770 4.361328 5.440878 4.262542 4.266729 9 C 4.354429 5.245417 6.267498 5.270184 5.264210 10 C 3.809168 5.021791 5.920207 5.224249 5.210747 11 C 2.515746 3.872293 4.671516 4.211932 4.196653 12 H 2.697813 4.208060 4.804892 4.676835 4.656021 13 H 4.649630 5.969539 6.803134 6.214310 6.197774 14 C 5.876226 6.717995 7.759199 6.675978 6.671126 15 C 6.703246 7.758214 8.739500 7.809399 7.791070 16 H 7.739390 8.733298 9.738604 8.738005 8.719676 17 H 6.658633 7.804583 8.739549 7.812855 7.988028 18 H 6.644409 7.778453 8.714772 7.980506 7.759061 19 O 6.511357 7.166065 8.229615 7.166719 6.900390 20 H 6.293828 6.985039 8.014859 7.128268 6.642158 21 H 6.287710 7.016218 8.071320 6.803413 7.032269 22 H 4.706078 4.969546 6.061148 4.737350 4.745034 23 H 2.790517 2.595392 3.673387 2.375863 2.402854 24 H 1.095653 2.150581 2.465531 3.073191 2.524748 25 H 1.095757 2.150191 2.468760 2.521062 3.072663 6 7 8 9 10 6 C 0.000000 7 C 1.396029 0.000000 8 C 2.426302 1.390135 0.000000 9 C 2.837451 2.428985 1.396115 0.000000 10 C 2.431845 2.767583 2.388924 1.395677 0.000000 11 C 1.396242 2.386342 2.758116 2.423379 1.390202 12 H 2.147698 3.374488 3.843629 3.398393 2.140120 13 H 3.399168 3.849856 3.380078 2.155527 1.082602 14 C 4.358858 3.807148 2.512999 1.522326 2.571317 15 C 5.232664 5.005842 3.858458 2.576961 2.957214 16 H 6.249816 5.896952 4.648622 3.494121 4.033840 17 H 5.253390 5.203205 4.192544 2.870845 2.923603 18 H 5.238574 5.183092 4.173771 2.861095 2.923556 19 O 5.032088 4.254223 2.932634 2.437128 3.598987 20 H 4.870986 4.218933 3.060796 2.553667 3.498594 21 H 4.796278 4.096432 2.780254 2.131444 3.248707 22 H 3.402358 2.143852 1.084004 2.143548 3.373055 23 H 2.153400 1.082687 2.134073 3.397336 3.849988 24 H 2.131341 3.273740 4.446456 4.799571 4.084340 25 H 2.131791 3.258536 4.433977 4.797922 4.094553 11 12 13 14 15 11 C 0.000000 12 H 1.085602 0.000000 13 H 2.133910 2.439620 0.000000 14 C 3.842494 4.709584 2.803119 0.000000 15 C 4.347043 4.951977 2.586669 1.524677 0.000000 16 H 5.423687 6.042224 3.664079 2.143540 1.090381 17 H 4.245879 4.716911 2.364445 2.177505 1.092518 18 H 4.239690 4.715773 2.383789 2.178266 1.093670 19 O 4.734995 5.652377 3.915040 1.438597 2.435930 20 H 4.543340 5.401347 3.798373 1.965585 2.717787 21 H 4.424515 5.322469 3.532105 1.094276 2.135008 22 H 3.842070 4.927603 4.281355 2.684434 4.188983 23 H 3.376829 4.282604 4.932393 4.647063 5.954815 24 H 2.757707 2.659115 4.794673 6.298596 6.990261 25 H 2.774888 2.692202 4.809893 6.295370 7.002889 16 17 18 19 20 16 H 0.000000 17 H 1.769577 0.000000 18 H 1.767943 1.771663 0.000000 19 O 2.620713 3.386260 2.771371 0.000000 20 H 3.039196 3.716199 2.663311 0.965046 0.000000 21 H 2.447486 2.486507 3.060622 1.996003 2.801456 22 H 4.774180 4.653123 4.628704 2.713650 3.019336 23 H 6.780294 6.194102 6.171094 4.907521 4.896698 24 H 8.044464 6.991738 6.759290 6.859732 6.498274 25 H 8.056290 6.786598 7.002157 7.115603 6.979986 21 22 23 24 25 21 H 0.000000 22 H 2.701888 0.000000 23 H 4.816598 2.446944 0.000000 24 H 6.860607 5.353208 3.569052 0.000000 25 H 6.620426 5.337810 3.544007 1.742513 0.000000 Stoichiometry C10H14O Framework group C1[X(C10H14O)] Deg. of freedom 69 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 -3.217451 0.572486 0.132400 2 6 0 -4.120632 -0.655248 0.025994 3 1 0 -5.167776 -0.362382 0.125682 4 1 0 -4.009761 -1.157608 -0.937910 5 1 0 -3.905656 -1.384472 0.810707 6 6 0 -1.724068 0.326926 0.019785 7 6 0 -1.170892 -0.935877 -0.199811 8 6 0 0.204615 -1.109878 -0.300714 9 6 0 1.083253 -0.031123 -0.184859 10 6 0 0.532800 1.232581 0.034157 11 6 0 -0.843114 1.404048 0.134767 12 1 0 -1.240283 2.399704 0.306401 13 1 0 1.174170 2.099802 0.126889 14 6 0 2.579005 -0.286835 -0.306561 15 6 0 3.470353 0.938532 -0.137406 16 1 0 4.513239 0.633780 -0.229297 17 1 0 3.264480 1.692781 -0.900506 18 1 0 3.336619 1.399640 0.845247 19 8 0 2.990895 -1.337769 0.585318 20 1 0 2.697365 -1.107840 1.475423 21 1 0 2.769511 -0.711503 -1.296917 22 1 0 0.608140 -2.102611 -0.464154 23 1 0 -1.814394 -1.801149 -0.296863 24 1 0 -3.410612 1.075891 1.086197 25 1 0 -3.505406 1.294453 -0.639954 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0249412 0.5380910 0.4724617 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 403 symmetry adapted cartesian basis functions of A symmetry. There are 381 symmetry adapted basis functions of A symmetry. 381 basis functions, 574 primitive gaussians, 403 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 588.8107048779 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 381 RedAO= T EigKep= 1.00D-06 NBF= 381 NBsUse= 380 1.00D-06 EigRej= 7.10D-07 NBFU= 380 Initial guess from the checkpoint file: "/scratch/webmo-13362/402261/Gau-17395.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000290 -0.000012 0.000028 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) = -464.863928874 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0044 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 -0.000023620 -0.000005235 0.000021276 2 6 0.000009373 -0.000008768 -0.000017731 3 1 -0.000000732 -0.000005983 -0.000003275 4 1 0.000001788 -0.000008854 0.000007480 5 1 -0.000000140 -0.000013288 -0.000001980 6 6 0.000005507 -0.000004280 0.000000142 7 6 0.000011140 -0.000003517 0.000016174 8 6 -0.000004745 0.000000453 -0.000035984 9 6 -0.000005405 0.000026453 0.000003748 10 6 0.000017888 -0.000019460 0.000008405 11 6 -0.000016183 0.000000057 -0.000008620 12 1 -0.000003459 0.000010919 0.000004310 13 1 -0.000006624 0.000020884 0.000003669 14 6 0.000014395 0.000058656 -0.000017987 15 6 -0.000017931 0.000026746 0.000023389 16 1 -0.000004439 -0.000002230 0.000001303 17 1 0.000014671 0.000012665 0.000004027 18 1 -0.000005058 0.000010894 -0.000007632 19 8 -0.000010156 -0.000091334 0.000014181 20 1 -0.000005562 0.000002901 -0.000000175 21 1 0.000017932 0.000000347 -0.000006226 22 1 -0.000000394 -0.000006384 0.000009033 23 1 0.000000333 -0.000012395 -0.000006487 24 1 0.000008490 -0.000004178 -0.000011633 25 1 0.000002932 0.000014932 0.000000591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091334 RMS 0.000017180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082120 RMS 0.000010073 Search for a local minimum. Step number 13 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 DE= -9.36D-07 DEPred=-4.21D-07 R= 2.23D+00 Trust test= 2.23D+00 RLast= 1.29D-02 DXMaxT set to 1.67D+00 ITU= 0 1 1 0 1 1 0 0 1 1 1 1 0 Eigenvalues --- 0.00109 0.00222 0.00237 0.00238 0.00294 Eigenvalues --- 0.01082 0.01169 0.01752 0.01764 0.01765 Eigenvalues --- 0.01766 0.01770 0.01775 0.01855 0.03489 Eigenvalues --- 0.03846 0.04748 0.05301 0.05344 0.05492 Eigenvalues --- 0.05604 0.06052 0.08421 0.09936 0.13213 Eigenvalues --- 0.14649 0.15600 0.15947 0.15998 0.16000 Eigenvalues --- 0.16001 0.16010 0.16014 0.16068 0.16164 Eigenvalues --- 0.17078 0.19258 0.21001 0.22031 0.22966 Eigenvalues --- 0.23402 0.23625 0.25196 0.26576 0.28454 Eigenvalues --- 0.28608 0.29200 0.31925 0.33581 0.34670 Eigenvalues --- 0.34746 0.34809 0.34810 0.34813 0.34813 Eigenvalues --- 0.34813 0.34820 0.34832 0.34866 0.34900 Eigenvalues --- 0.35194 0.37410 0.38154 0.39103 0.41500 Eigenvalues --- 0.41715 0.42226 0.45677 0.51034 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.55598021D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.55005 -0.44500 -0.09219 -0.00224 -0.01062 Iteration 1 RMS(Cart)= 0.00421605 RMS(Int)= 0.00000627 Iteration 2 RMS(Cart)= 0.00001022 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88726 -0.00001 -0.00002 -0.00007 -0.00009 2.88716 R2 2.86789 -0.00001 0.00006 -0.00007 -0.00001 2.86788 R3 2.07048 0.00001 -0.00005 0.00006 0.00000 2.07049 R4 2.07068 0.00001 -0.00004 0.00007 0.00003 2.07071 R5 2.06337 0.00000 0.00001 -0.00001 0.00000 2.06337 R6 2.06471 0.00000 -0.00001 0.00001 0.00000 2.06471 R7 2.06470 0.00000 -0.00001 0.00002 0.00001 2.06471 R8 2.63811 -0.00001 -0.00012 0.00000 -0.00012 2.63800 R9 2.63851 0.00000 0.00004 0.00004 0.00009 2.63860 R10 2.62698 0.00001 -0.00002 0.00004 0.00002 2.62699 R11 2.04598 -0.00001 0.00002 -0.00002 -0.00001 2.04597 R12 2.63828 -0.00002 -0.00008 -0.00005 -0.00012 2.63815 R13 2.04847 0.00001 0.00001 0.00003 0.00004 2.04851 R14 2.63745 -0.00001 0.00008 0.00003 0.00011 2.63755 R15 2.87678 -0.00001 -0.00037 -0.00003 -0.00040 2.87638 R16 2.62710 -0.00001 -0.00009 -0.00002 -0.00011 2.62699 R17 2.04582 0.00000 -0.00001 -0.00001 -0.00002 2.04581 R18 2.05149 -0.00001 0.00000 -0.00002 -0.00002 2.05147 R19 2.88122 -0.00001 -0.00021 -0.00004 -0.00025 2.88097 R20 2.71856 0.00008 0.00051 0.00026 0.00077 2.71932 R21 2.06788 -0.00001 0.00006 -0.00009 -0.00003 2.06785 R22 2.06052 0.00000 0.00002 0.00000 0.00001 2.06054 R23 2.06456 0.00001 0.00002 0.00006 0.00008 2.06464 R24 2.06674 0.00000 -0.00003 0.00000 -0.00003 2.06671 R25 1.82367 -0.00001 -0.00007 -0.00001 -0.00008 1.82359 A1 2.03365 0.00002 -0.00005 0.00008 0.00003 2.03368 A2 1.90245 0.00000 0.00010 0.00000 0.00010 1.90255 A3 1.90182 0.00000 0.00009 -0.00004 0.00005 1.90187 A4 1.88854 0.00000 -0.00005 0.00000 -0.00005 1.88849 A5 1.88904 -0.00001 -0.00001 -0.00003 -0.00004 1.88900 A6 1.83853 0.00000 -0.00009 -0.00001 -0.00011 1.83842 A7 1.92306 0.00000 0.00013 -0.00001 0.00012 1.92318 A8 1.95080 0.00000 -0.00001 0.00004 0.00004 1.95083 A9 1.94979 0.00000 -0.00005 0.00002 -0.00002 1.94977 A10 1.87673 0.00000 -0.00006 -0.00005 -0.00010 1.87663 A11 1.87773 0.00000 -0.00003 0.00001 -0.00002 1.87772 A12 1.88260 0.00000 0.00001 -0.00003 -0.00002 1.88258 A13 2.15072 0.00000 0.00011 -0.00003 0.00008 2.15080 A14 2.08281 0.00000 -0.00011 0.00002 -0.00008 2.08273 A15 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 A16 2.11381 -0.00001 0.00005 -0.00004 0.00000 2.11382 A17 2.09614 0.00000 0.00003 0.00002 0.00005 2.09619 A18 2.07323 0.00000 -0.00007 0.00002 -0.00006 2.07318 A19 2.11763 0.00001 0.00000 0.00005 0.00005 2.11768 A20 2.08738 -0.00001 -0.00004 -0.00008 -0.00011 2.08727 A21 2.07814 0.00000 0.00003 0.00003 0.00006 2.07821 A22 2.05379 0.00000 -0.00005 -0.00002 -0.00007 2.05372 A23 2.07366 -0.00001 0.00018 -0.00007 0.00011 2.07376 A24 2.15574 0.00002 -0.00013 0.00009 -0.00003 2.15570 A25 2.10991 0.00000 0.00005 0.00000 0.00005 2.10997 A26 2.10029 -0.00001 -0.00010 -0.00006 -0.00016 2.10012 A27 2.07298 0.00001 0.00005 0.00006 0.00011 2.07309 A28 2.12158 0.00000 -0.00005 0.00001 -0.00004 2.12154 A29 2.08256 0.00000 -0.00002 -0.00003 -0.00005 2.08251 A30 2.07905 0.00000 0.00007 0.00002 0.00009 2.07914 A31 2.01589 0.00002 0.00036 0.00008 0.00045 2.01634 A32 1.93314 -0.00002 -0.00019 -0.00005 -0.00025 1.93289 A33 1.88451 -0.00001 0.00009 -0.00003 0.00005 1.88457 A34 1.92938 0.00000 -0.00019 0.00000 -0.00019 1.92919 A35 1.88654 -0.00001 -0.00005 -0.00008 -0.00013 1.88641 A36 1.80055 0.00002 -0.00005 0.00008 0.00003 1.80058 A37 1.90199 0.00000 0.00004 0.00003 0.00007 1.90206 A38 1.94679 -0.00001 0.00008 -0.00002 0.00005 1.94684 A39 1.94663 0.00001 0.00015 0.00007 0.00022 1.94685 A40 1.89054 0.00001 -0.00023 0.00019 -0.00004 1.89050 A41 1.88653 -0.00001 -0.00004 -0.00015 -0.00018 1.88634 A42 1.88963 0.00000 -0.00001 -0.00013 -0.00013 1.88950 A43 1.88671 0.00001 0.00002 -0.00010 -0.00008 1.88663 D1 3.13635 0.00000 -0.00015 -0.00033 -0.00048 3.13588 D2 -1.06124 0.00000 -0.00014 -0.00037 -0.00051 -1.06174 D3 1.05015 0.00000 -0.00016 -0.00035 -0.00052 1.04963 D4 0.99377 0.00000 -0.00013 -0.00038 -0.00051 0.99326 D5 3.07937 0.00000 -0.00012 -0.00042 -0.00054 3.07883 D6 -1.09243 0.00000 -0.00014 -0.00041 -0.00055 -1.09299 D7 -1.00410 0.00000 -0.00012 -0.00035 -0.00047 -1.00456 D8 1.08150 0.00000 -0.00011 -0.00038 -0.00049 1.08101 D9 -3.09030 0.00000 -0.00014 -0.00037 -0.00051 -3.09081 D10 0.02485 0.00000 0.00079 0.00153 0.00232 0.02717 D11 -3.12006 0.00000 0.00074 0.00134 0.00208 -3.11798 D12 2.17465 0.00000 0.00085 0.00159 0.00243 2.17708 D13 -0.97025 0.00000 0.00080 0.00139 0.00219 -0.96806 D14 -2.12452 0.00000 0.00071 0.00155 0.00227 -2.12226 D15 1.01376 0.00000 0.00066 0.00136 0.00202 1.01578 D16 3.13736 0.00000 -0.00004 -0.00021 -0.00025 3.13712 D17 -0.00193 0.00000 -0.00006 -0.00021 -0.00027 -0.00220 D18 -0.00098 0.00000 0.00001 -0.00001 0.00000 -0.00098 D19 -3.14027 0.00000 -0.00001 -0.00002 -0.00003 -3.14030 D20 -3.13743 0.00000 0.00013 0.00017 0.00030 -3.13713 D21 0.00372 0.00000 0.00007 0.00009 0.00016 0.00388 D22 0.00104 0.00000 0.00008 -0.00002 0.00007 0.00111 D23 -3.14099 0.00000 0.00003 -0.00010 -0.00007 -3.14106 D24 0.00143 0.00000 -0.00003 -0.00001 -0.00004 0.00139 D25 3.13375 0.00000 -0.00007 -0.00001 -0.00008 3.13367 D26 3.14075 0.00000 -0.00001 -0.00001 -0.00002 3.14074 D27 -0.01012 0.00000 -0.00004 0.00000 -0.00005 -0.01016 D28 -0.00184 0.00000 -0.00004 0.00007 0.00003 -0.00181 D29 -3.14019 -0.00001 -0.00026 -0.00058 -0.00084 -3.14102 D30 -3.13420 0.00000 -0.00001 0.00006 0.00006 -3.13415 D31 0.01064 -0.00001 -0.00022 -0.00058 -0.00080 0.00983 D32 0.00189 0.00000 0.00014 -0.00010 0.00004 0.00193 D33 -3.13754 0.00000 -0.00004 0.00022 0.00019 -3.13736 D34 3.14007 0.00001 0.00036 0.00058 0.00095 3.14101 D35 0.00064 0.00001 0.00019 0.00090 0.00109 0.00173 D36 -3.11889 -0.00001 -0.00245 -0.00508 -0.00753 -3.12642 D37 -0.90875 -0.00001 -0.00258 -0.00506 -0.00764 -0.91639 D38 1.05079 0.00000 -0.00269 -0.00501 -0.00770 1.04309 D39 0.02616 -0.00001 -0.00268 -0.00576 -0.00845 0.01771 D40 2.23629 -0.00001 -0.00281 -0.00574 -0.00855 2.22773 D41 -2.08735 0.00000 -0.00292 -0.00569 -0.00862 -2.09597 D42 -0.00154 0.00000 -0.00016 0.00007 -0.00009 -0.00163 D43 3.14049 0.00000 -0.00010 0.00016 0.00005 3.14054 D44 3.13792 0.00000 0.00001 -0.00024 -0.00023 3.13769 D45 -0.00324 0.00000 0.00007 -0.00016 -0.00009 -0.00333 D46 3.12714 0.00000 0.00031 0.00109 0.00141 3.12855 D47 -1.06960 0.00000 0.00010 0.00133 0.00143 -1.06817 D48 1.04577 0.00000 0.00024 0.00121 0.00145 1.04722 D49 0.91511 0.00001 0.00044 0.00110 0.00154 0.91666 D50 3.00155 0.00002 0.00023 0.00134 0.00157 3.00312 D51 -1.16626 0.00001 0.00037 0.00122 0.00159 -1.16467 D52 -1.04364 -0.00001 0.00063 0.00105 0.00168 -1.04196 D53 1.04280 0.00000 0.00041 0.00129 0.00170 1.04451 D54 -3.12501 -0.00001 0.00056 0.00116 0.00172 -3.12328 D55 -0.94204 0.00000 -0.00107 0.00165 0.00058 -0.94146 D56 1.31519 0.00001 -0.00089 0.00172 0.00083 1.31602 D57 -2.95466 0.00000 -0.00106 0.00167 0.00061 -2.95405 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.013890 0.001800 NO RMS Displacement 0.004216 0.001200 NO Predicted change in Energy=-2.879577D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093384 -0.008701 0.054013 2 6 0 0.068852 -0.055172 1.572485 3 1 0 1.127866 -0.059957 1.838360 4 1 0 -0.387699 0.811969 2.055602 5 1 0 -0.382879 -0.953488 1.999968 6 6 0 -1.515527 -0.004696 -0.475756 7 6 0 -2.640047 -0.009116 0.351383 8 6 0 -3.923895 0.000158 -0.181679 9 6 0 -4.137067 0.012557 -1.561303 10 6 0 -3.014411 0.017583 -2.390574 11 6 0 -1.731543 0.008147 -1.855173 12 1 0 -0.878649 0.011391 -2.526790 13 1 0 -3.129895 0.031113 -3.466906 14 6 0 -5.567058 0.023039 -2.082691 15 6 0 -5.713134 0.015418 -3.600199 16 1 0 -6.773470 0.010525 -3.854387 17 1 0 -5.255859 0.898987 -4.051748 18 1 0 -5.253755 -0.872593 -4.043469 19 8 0 -6.331147 -1.046291 -1.496663 20 1 0 -5.856871 -1.872594 -1.650030 21 1 0 -6.060047 0.921246 -1.698510 22 1 0 -4.779781 -0.011016 0.483484 23 1 0 -2.522484 -0.017794 1.427629 24 1 0 0.433909 -0.861638 -0.387485 25 1 0 0.418717 0.879866 -0.331892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527821 0.000000 3 H 2.162863 1.091890 0.000000 4 H 2.183228 1.092600 1.761927 0.000000 5 H 2.182469 1.092599 1.762630 1.766339 0.000000 6 C 1.517617 2.589999 3.513648 2.889068 2.883107 7 C 2.563966 2.971758 4.051032 2.941363 2.950336 8 C 3.837765 4.361442 5.440999 4.262528 4.267062 9 C 4.354431 5.245471 6.267575 5.270562 5.264012 10 C 3.809080 5.021717 5.920166 5.224859 5.210067 11 C 2.515718 3.872244 4.671515 4.212625 4.195921 12 H 2.697700 4.207878 4.804761 4.677635 4.654923 13 H 4.649607 5.969496 6.803137 6.215100 6.196955 14 C 5.876020 6.717880 7.759094 6.676349 6.670639 15 C 6.703390 7.758415 8.739731 7.809151 7.791808 16 H 7.739477 8.733420 9.738761 8.737755 8.720232 17 H 6.658251 7.803522 8.738701 7.810652 7.987544 18 H 6.645682 7.780569 8.716730 7.982162 7.762416 19 O 6.510827 7.166727 8.229952 7.169121 6.900502 20 H 6.292507 6.985830 8.015053 7.130949 6.643180 21 H 6.287862 7.015426 8.070831 6.803002 7.030193 22 H 4.706035 4.969619 6.061220 4.737008 4.745601 23 H 2.790596 2.595650 3.673627 2.374903 2.404372 24 H 1.095655 2.150613 2.465493 3.073219 2.524977 25 H 1.095775 2.150199 2.469040 2.520922 3.072672 6 7 8 9 10 6 C 0.000000 7 C 1.395967 0.000000 8 C 2.426261 1.390146 0.000000 9 C 2.837460 2.428971 1.396051 0.000000 10 C 2.431805 2.767524 2.388866 1.395734 0.000000 11 C 1.396287 2.386329 2.758089 2.423411 1.390141 12 H 2.147699 3.374436 3.843591 3.398449 2.140111 13 H 3.399182 3.849792 3.379957 2.155473 1.082594 14 C 4.358659 3.806986 2.512838 1.522114 2.571153 15 C 5.232825 5.005943 3.858483 2.577032 2.957415 16 H 6.249907 5.896954 4.648545 3.494118 4.034020 17 H 5.253041 5.201411 4.190401 2.870501 2.925826 18 H 5.239863 5.185728 4.176559 2.862102 2.922179 19 O 5.031636 4.256198 2.935831 2.437073 3.596059 20 H 4.869828 4.222104 3.065885 2.553310 3.492957 21 H 4.796369 4.094390 2.777108 2.131289 3.251378 22 H 3.402284 2.143809 1.084024 2.143546 3.373064 23 H 2.153371 1.082683 2.134045 3.397280 3.849924 24 H 2.131301 3.274435 4.446966 4.799572 4.083664 25 H 2.131772 3.257790 4.433366 4.797796 4.094884 11 12 13 14 15 11 C 0.000000 12 H 1.085591 0.000000 13 H 2.133916 2.439737 0.000000 14 C 3.842286 4.709410 2.802835 0.000000 15 C 4.347210 4.952219 2.586724 1.524542 0.000000 16 H 5.423826 6.042469 3.664178 2.143477 1.090388 17 H 4.247274 4.719459 2.369592 2.177457 1.092562 18 H 4.239140 4.714159 2.379052 2.178294 1.093655 19 O 4.732518 5.648857 3.910329 1.439003 2.435987 20 H 4.538458 5.394516 3.789662 1.965861 2.718162 21 H 4.426538 5.325483 3.536291 1.094261 2.134782 22 H 3.842061 4.927584 4.281294 2.684440 4.189071 23 H 3.376840 4.282577 4.932323 4.646875 5.954864 24 H 2.756777 2.657370 4.793802 6.298253 6.991202 25 H 2.775590 2.693508 4.810545 6.295154 7.002050 16 17 18 19 20 16 H 0.000000 17 H 1.769593 0.000000 18 H 1.767819 1.771600 0.000000 19 O 2.621331 3.386564 2.770770 0.000000 20 H 3.040638 3.716332 2.663137 0.965005 0.000000 21 H 2.446669 2.486955 3.060522 1.996357 2.801637 22 H 4.774137 4.650063 4.632522 2.720204 3.029435 23 H 6.780220 6.191559 6.174417 4.910723 4.902082 24 H 8.045271 6.992859 6.761350 6.857868 6.495381 25 H 8.055513 6.785168 7.001704 7.115297 6.978290 21 22 23 24 25 21 H 0.000000 22 H 2.696162 0.000000 23 H 4.813408 2.446804 0.000000 24 H 6.860680 5.353943 3.570290 0.000000 25 H 6.621461 5.336937 3.542933 1.742458 0.000000 Stoichiometry C10H14O Framework group C1[X(C10H14O)] Deg. of freedom 69 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 -3.217248 0.572981 0.132293 2 6 0 -4.120947 -0.654311 0.025896 3 1 0 -5.167975 -0.361151 0.125969 4 1 0 -4.010642 -1.156510 -0.938159 5 1 0 -3.905979 -1.383812 0.810364 6 6 0 -1.723966 0.326781 0.019795 7 6 0 -1.171366 -0.935757 -0.202363 8 6 0 0.204091 -1.110207 -0.303315 9 6 0 1.083231 -0.032212 -0.185012 10 6 0 0.533286 1.231329 0.036568 11 6 0 -0.842498 1.403269 0.137299 12 1 0 -1.239283 2.398725 0.310901 13 1 0 1.175158 2.097977 0.131075 14 6 0 2.578757 -0.288434 -0.305776 15 6 0 3.470510 0.937495 -0.144211 16 1 0 4.513224 0.632159 -0.236213 17 1 0 3.263574 1.688012 -0.910757 18 1 0 3.338620 1.403697 0.836269 19 8 0 2.990906 -1.334340 0.592524 20 1 0 2.697119 -1.099280 1.481157 21 1 0 2.768965 -0.719002 -1.293622 22 1 0 0.607074 -2.102857 -0.468719 23 1 0 -1.815210 -1.800545 -0.301401 24 1 0 -3.410195 1.076620 1.086011 25 1 0 -3.504798 1.295088 -0.640106 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0255590 0.5379520 0.4725637 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 403 symmetry adapted cartesian basis functions of A symmetry. There are 381 symmetry adapted basis functions of A symmetry. 381 basis functions, 574 primitive gaussians, 403 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 588.8044937138 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 381 RedAO= T EigKep= 1.00D-06 NBF= 381 NBsUse= 380 1.00D-06 EigRej= 7.09D-07 NBFU= 380 Initial guess from the checkpoint file: "/scratch/webmo-13362/402261/Gau-17395.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000494 -0.000013 0.000050 Ang= 0.06 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) = -464.863929875 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0044 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 -0.000013289 -0.000003718 -0.000008147 2 6 0.000007116 -0.000009636 0.000013737 3 1 0.000000921 -0.000006309 -0.000013295 4 1 -0.000000725 -0.000010489 0.000004936 5 1 -0.000002094 -0.000011118 -0.000004200 6 6 0.000034195 -0.000004737 -0.000056122 7 6 -0.000029955 -0.000007094 0.000048396 8 6 -0.000015561 0.000004848 -0.000002900 9 6 0.000100861 0.000021880 -0.000056772 10 6 -0.000049013 -0.000017162 0.000007544 11 6 0.000013079 0.000003050 0.000033301 12 1 -0.000001148 0.000010663 -0.000003731 13 1 0.000000706 0.000019384 -0.000008105 14 6 -0.000134386 -0.000044180 0.000070266 15 6 -0.000001790 0.000044834 -0.000059481 16 1 -0.000000659 -0.000011779 0.000009790 17 1 0.000016355 0.000004800 0.000029418 18 1 -0.000003449 0.000001728 -0.000001271 19 8 0.000031342 0.000064486 -0.000030193 20 1 0.000022638 -0.000020929 -0.000005467 21 1 0.000019003 -0.000019453 0.000020326 22 1 -0.000003973 -0.000007764 0.000007796 23 1 0.000006188 -0.000011968 -0.000003393 24 1 0.000003566 -0.000005160 -0.000002036 25 1 0.000000071 0.000015820 0.000009601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134386 RMS 0.000030175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072865 RMS 0.000013636 Search for a local minimum. Step number 14 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 DE= -1.00D-06 DEPred=-2.88D-07 R= 3.48D+00 TightC=F SS= 1.41D+00 RLast= 2.13D-02 DXNew= 2.8073D+00 6.3919D-02 Trust test= 3.48D+00 RLast= 2.13D-02 DXMaxT set to 1.67D+00 ITU= 1 0 1 1 0 1 1 0 0 1 1 1 1 0 Eigenvalues --- 0.00032 0.00222 0.00237 0.00238 0.00286 Eigenvalues --- 0.01079 0.01162 0.01742 0.01764 0.01765 Eigenvalues --- 0.01766 0.01770 0.01777 0.01852 0.03489 Eigenvalues --- 0.03911 0.04755 0.05302 0.05339 0.05491 Eigenvalues --- 0.05587 0.06313 0.08514 0.09994 0.13215 Eigenvalues --- 0.14667 0.15801 0.15946 0.15999 0.15999 Eigenvalues --- 0.16005 0.16010 0.16021 0.16080 0.16383 Eigenvalues --- 0.17498 0.19344 0.21502 0.22204 0.23084 Eigenvalues --- 0.23375 0.23890 0.25714 0.26925 0.28462 Eigenvalues --- 0.28882 0.30024 0.33269 0.34374 0.34604 Eigenvalues --- 0.34781 0.34809 0.34812 0.34813 0.34813 Eigenvalues --- 0.34815 0.34836 0.34849 0.34854 0.34914 Eigenvalues --- 0.37387 0.38086 0.38564 0.40059 0.41731 Eigenvalues --- 0.42224 0.45514 0.48423 0.55669 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.34789539D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.10218 -0.88976 -0.13134 -0.07985 -0.00122 Iteration 1 RMS(Cart)= 0.01016681 RMS(Int)= 0.00003697 Iteration 2 RMS(Cart)= 0.00005890 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88716 0.00001 -0.00013 -0.00001 -0.00014 2.88702 R2 2.86788 -0.00001 -0.00001 -0.00003 -0.00004 2.86784 R3 2.07049 0.00001 -0.00001 0.00000 -0.00001 2.07048 R4 2.07071 0.00001 0.00003 0.00004 0.00007 2.07079 R5 2.06337 0.00000 0.00001 0.00000 0.00001 2.06338 R6 2.06471 0.00000 0.00000 0.00000 0.00000 2.06472 R7 2.06471 0.00000 0.00001 0.00001 0.00002 2.06474 R8 2.63800 0.00004 -0.00016 0.00005 -0.00011 2.63789 R9 2.63860 -0.00001 0.00013 0.00002 0.00015 2.63875 R10 2.62699 0.00000 0.00001 -0.00001 0.00001 2.62700 R11 2.04597 0.00000 0.00000 -0.00001 -0.00001 2.04596 R12 2.63815 0.00001 -0.00017 -0.00003 -0.00020 2.63796 R13 2.04851 0.00001 0.00005 0.00005 0.00010 2.04861 R14 2.63755 -0.00003 0.00017 -0.00001 0.00016 2.63772 R15 2.87638 0.00003 -0.00060 -0.00013 -0.00072 2.87565 R16 2.62699 0.00002 -0.00016 0.00001 -0.00015 2.62683 R17 2.04581 0.00001 -0.00002 0.00001 0.00000 2.04580 R18 2.05147 0.00000 -0.00002 0.00000 -0.00002 2.05145 R19 2.88097 0.00003 -0.00035 -0.00001 -0.00036 2.88060 R20 2.71932 -0.00007 0.00096 0.00014 0.00110 2.72042 R21 2.06785 -0.00002 -0.00003 -0.00006 -0.00009 2.06777 R22 2.06054 0.00000 0.00001 -0.00001 0.00000 2.06053 R23 2.06464 -0.00001 0.00011 0.00002 0.00013 2.06477 R24 2.06671 0.00001 -0.00003 0.00000 -0.00004 2.06667 R25 1.82359 0.00003 -0.00009 0.00001 -0.00008 1.82351 A1 2.03368 0.00001 0.00002 0.00003 0.00005 2.03373 A2 1.90255 -0.00001 0.00015 0.00001 0.00016 1.90272 A3 1.90187 -0.00001 0.00009 -0.00004 0.00005 1.90192 A4 1.88849 0.00000 -0.00006 -0.00003 -0.00009 1.88840 A5 1.88900 0.00000 -0.00002 0.00000 -0.00002 1.88899 A6 1.83842 0.00001 -0.00021 0.00003 -0.00018 1.83824 A7 1.92318 -0.00002 0.00021 -0.00003 0.00018 1.92336 A8 1.95083 0.00000 0.00005 0.00005 0.00010 1.95093 A9 1.94977 0.00000 -0.00004 -0.00001 -0.00006 1.94971 A10 1.87663 0.00001 -0.00015 -0.00004 -0.00019 1.87643 A11 1.87772 0.00001 -0.00004 0.00004 0.00000 1.87772 A12 1.88258 0.00000 -0.00003 -0.00001 -0.00005 1.88254 A13 2.15080 -0.00002 0.00012 -0.00005 0.00007 2.15087 A14 2.08273 0.00001 -0.00012 0.00000 -0.00012 2.08261 A15 2.04965 0.00000 0.00000 0.00004 0.00004 2.04970 A16 2.11382 -0.00002 0.00004 -0.00007 -0.00003 2.11379 A17 2.09619 0.00000 0.00006 0.00003 0.00009 2.09628 A18 2.07318 0.00001 -0.00010 0.00004 -0.00006 2.07312 A19 2.11768 0.00000 0.00005 0.00002 0.00007 2.11775 A20 2.08727 0.00000 -0.00013 -0.00008 -0.00021 2.08705 A21 2.07821 0.00000 0.00008 0.00006 0.00014 2.07835 A22 2.05372 0.00002 -0.00010 0.00005 -0.00005 2.05367 A23 2.07376 -0.00005 0.00021 -0.00019 0.00001 2.07378 A24 2.15570 0.00003 -0.00010 0.00014 0.00004 2.15574 A25 2.10997 -0.00001 0.00009 -0.00004 0.00005 2.11001 A26 2.10012 0.00001 -0.00023 -0.00002 -0.00025 2.09987 A27 2.07309 0.00000 0.00014 0.00007 0.00020 2.07330 A28 2.12154 0.00001 -0.00007 -0.00001 -0.00008 2.12146 A29 2.08251 0.00000 -0.00006 -0.00002 -0.00007 2.08244 A30 2.07914 -0.00001 0.00013 0.00002 0.00015 2.07929 A31 2.01634 -0.00003 0.00063 0.00008 0.00071 2.01705 A32 1.93289 0.00000 -0.00028 -0.00025 -0.00053 1.93236 A33 1.88457 0.00000 0.00016 -0.00005 0.00011 1.88468 A34 1.92919 0.00002 -0.00027 -0.00003 -0.00030 1.92889 A35 1.88641 0.00002 -0.00012 0.00019 0.00008 1.88649 A36 1.80058 0.00000 -0.00019 0.00006 -0.00013 1.80045 A37 1.90206 0.00000 0.00008 0.00007 0.00015 1.90221 A38 1.94684 -0.00003 0.00010 -0.00019 -0.00008 1.94676 A39 1.94685 0.00000 0.00037 0.00009 0.00046 1.94731 A40 1.89050 0.00003 -0.00014 0.00026 0.00012 1.89062 A41 1.88634 0.00000 -0.00025 -0.00021 -0.00046 1.88589 A42 1.88950 0.00001 -0.00020 -0.00002 -0.00022 1.88928 A43 1.88663 -0.00001 -0.00015 -0.00009 -0.00024 1.88639 D1 3.13588 0.00000 -0.00061 -0.00057 -0.00119 3.13469 D2 -1.06174 0.00000 -0.00063 -0.00061 -0.00124 -1.06299 D3 1.04963 0.00000 -0.00067 -0.00060 -0.00128 1.04835 D4 0.99326 0.00000 -0.00067 -0.00057 -0.00123 0.99203 D5 3.07883 0.00000 -0.00069 -0.00060 -0.00129 3.07754 D6 -1.09299 0.00000 -0.00073 -0.00059 -0.00132 -1.09431 D7 -1.00456 0.00000 -0.00055 -0.00058 -0.00113 -1.00569 D8 1.08101 0.00000 -0.00057 -0.00062 -0.00119 1.07982 D9 -3.09081 0.00000 -0.00061 -0.00061 -0.00122 -3.09203 D10 0.02717 0.00000 0.00289 0.00236 0.00525 0.03242 D11 -3.11798 0.00000 0.00259 0.00211 0.00470 -3.11328 D12 2.17708 0.00000 0.00305 0.00238 0.00543 2.18251 D13 -0.96806 0.00000 0.00276 0.00212 0.00488 -0.96319 D14 -2.12226 0.00001 0.00277 0.00239 0.00516 -2.11710 D15 1.01578 0.00000 0.00247 0.00214 0.00461 1.02039 D16 3.13712 0.00000 -0.00032 -0.00025 -0.00057 3.13655 D17 -0.00220 0.00000 -0.00034 -0.00027 -0.00060 -0.00280 D18 -0.00098 0.00000 -0.00002 0.00000 -0.00003 -0.00101 D19 -3.14030 0.00000 -0.00004 -0.00002 -0.00006 -3.14036 D20 -3.13713 0.00000 0.00039 0.00032 0.00071 -3.13642 D21 0.00388 0.00000 0.00022 0.00022 0.00045 0.00432 D22 0.00111 0.00000 0.00011 0.00008 0.00019 0.00130 D23 -3.14106 0.00000 -0.00006 -0.00002 -0.00008 -3.14114 D24 0.00139 0.00000 -0.00005 0.00001 -0.00004 0.00135 D25 3.13367 0.00000 -0.00013 -0.00005 -0.00017 3.13350 D26 3.14074 0.00000 -0.00003 0.00002 -0.00001 3.14073 D27 -0.01016 0.00000 -0.00011 -0.00003 -0.00014 -0.01030 D28 -0.00181 0.00000 0.00004 -0.00009 -0.00005 -0.00186 D29 -3.14102 -0.00001 -0.00100 -0.00097 -0.00197 3.14019 D30 -3.13415 0.00000 0.00012 -0.00003 0.00008 -3.13406 D31 0.00983 0.00000 -0.00092 -0.00091 -0.00184 0.00800 D32 0.00193 0.00000 0.00004 0.00017 0.00021 0.00214 D33 -3.13736 0.00000 0.00019 0.00014 0.00033 -3.13703 D34 3.14101 0.00000 0.00114 0.00109 0.00223 -3.13994 D35 0.00173 0.00001 0.00128 0.00107 0.00234 0.00407 D36 -3.12642 -0.00001 -0.00934 -0.00885 -0.01819 3.13858 D37 -0.91639 0.00000 -0.00944 -0.00904 -0.01849 -0.93488 D38 1.04309 -0.00001 -0.00973 -0.00912 -0.01885 1.02425 D39 0.01771 -0.00001 -0.01044 -0.00978 -0.02023 -0.00252 D40 2.22773 -0.00001 -0.01055 -0.00998 -0.02052 2.20721 D41 -2.09597 -0.00001 -0.01083 -0.01005 -0.02088 -2.11685 D42 -0.00163 0.00000 -0.00012 -0.00017 -0.00029 -0.00192 D43 3.14054 0.00000 0.00004 -0.00007 -0.00003 3.14051 D44 3.13769 0.00000 -0.00026 -0.00014 -0.00040 3.13728 D45 -0.00333 0.00000 -0.00010 -0.00004 -0.00014 -0.00347 D46 3.12855 0.00000 0.00175 0.00097 0.00272 3.13127 D47 -1.06817 0.00001 0.00170 0.00122 0.00292 -1.06525 D48 1.04722 0.00000 0.00177 0.00113 0.00290 1.05013 D49 0.91666 0.00000 0.00186 0.00127 0.00313 0.91979 D50 3.00312 0.00002 0.00181 0.00152 0.00333 3.00646 D51 -1.16467 0.00001 0.00188 0.00143 0.00332 -1.16135 D52 -1.04196 -0.00001 0.00229 0.00111 0.00340 -1.03856 D53 1.04451 0.00000 0.00224 0.00136 0.00360 1.04810 D54 -3.12328 -0.00001 0.00231 0.00127 0.00358 -3.11970 D55 -0.94146 0.00001 0.00069 0.00203 0.00272 -0.93874 D56 1.31602 -0.00001 0.00109 0.00191 0.00300 1.31903 D57 -2.95405 0.00002 0.00073 0.00216 0.00289 -2.95116 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.032167 0.001800 NO RMS Displacement 0.010167 0.001200 NO Predicted change in Energy=-5.077781D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093712 -0.009204 0.054114 2 6 0 0.069006 -0.052465 1.572555 3 1 0 1.128066 -0.058092 1.838254 4 1 0 -0.386114 0.816377 2.053969 5 1 0 -0.383889 -0.949183 2.002188 6 6 0 -1.515983 -0.006072 -0.475262 7 6 0 -2.640277 -0.002396 0.352093 8 6 0 -3.924206 0.006382 -0.180789 9 6 0 -4.137698 0.010236 -1.560308 10 6 0 -3.015144 0.007270 -2.389873 11 6 0 -1.732235 -0.001847 -1.854775 12 1 0 -0.879420 -0.004964 -2.526473 13 1 0 -3.131099 0.014327 -3.466213 14 6 0 -5.567446 0.018012 -2.081291 15 6 0 -5.714769 0.025983 -3.598484 16 1 0 -6.775260 0.020455 -3.852006 17 1 0 -5.260415 0.915694 -4.040997 18 1 0 -5.253296 -0.855755 -4.051934 19 8 0 -6.324768 -1.062947 -1.506491 20 1 0 -5.843972 -1.884047 -1.667052 21 1 0 -6.065896 0.908683 -1.686883 22 1 0 -4.779887 0.001438 0.484801 23 1 0 -2.522590 -0.004286 1.428352 24 1 0 0.433274 -0.863092 -0.385903 25 1 0 0.418473 0.878434 -0.333924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527747 0.000000 3 H 2.162935 1.091896 0.000000 4 H 2.183232 1.092602 1.761809 0.000000 5 H 2.182374 1.092612 1.762648 1.766321 0.000000 6 C 1.517598 2.589960 3.513696 2.889642 2.882508 7 C 2.563948 2.971909 4.051195 2.940752 2.951356 8 C 3.837722 4.361584 5.441153 4.262433 4.267591 9 C 4.354372 5.245486 6.267628 5.271361 5.263359 10 C 3.808951 5.021591 5.920094 5.226297 5.208502 11 C 2.515684 3.872160 4.671504 4.214239 4.194239 12 H 2.697551 4.207588 4.804546 4.679572 4.652512 13 H 4.649621 5.969448 6.803168 6.216963 6.195072 14 C 5.875582 6.717526 7.758770 6.677123 6.669298 15 C 6.703656 7.758728 8.740114 7.808298 7.793379 16 H 7.739621 8.733564 9.738983 8.737002 8.721318 17 H 6.657341 7.800771 8.736507 7.804953 7.986135 18 H 6.648127 7.785053 8.720801 7.985458 7.769958 19 O 6.509372 7.168120 8.230540 7.174702 6.900566 20 H 6.288318 6.986634 8.014400 7.136281 6.644531 21 H 6.288129 7.013184 8.069345 6.801648 7.024678 22 H 4.705937 4.969696 6.061295 4.736207 4.746677 23 H 2.790700 2.596052 3.673991 2.372639 2.407522 24 H 1.095652 2.150666 2.465286 3.073269 2.525499 25 H 1.095814 2.150201 2.469608 2.520564 3.072684 6 7 8 9 10 6 C 0.000000 7 C 1.395910 0.000000 8 C 2.426192 1.390149 0.000000 9 C 2.837425 2.428931 1.395947 0.000000 10 C 2.431748 2.767489 2.388817 1.395820 0.000000 11 C 1.396367 2.386379 2.758086 2.423450 1.390061 12 H 2.147716 3.374428 3.843578 3.398542 2.140123 13 H 3.399236 3.849759 3.379807 2.155396 1.082591 14 C 4.358241 3.806586 2.512426 1.521731 2.570911 15 C 5.233102 5.006034 3.858386 2.577123 2.957883 16 H 6.250047 5.896868 4.648283 3.494097 4.034412 17 H 5.252132 5.196851 4.184915 2.869524 2.931329 18 H 5.242333 5.191488 4.182766 2.864036 2.918319 19 O 5.030391 4.260819 2.943408 2.436779 3.588779 20 H 4.866071 4.228619 3.077044 2.551680 3.478766 21 H 4.796510 4.089297 2.769350 2.131003 3.257887 22 H 3.402183 2.143726 1.084078 2.143585 3.373144 23 H 2.153371 1.082676 2.134005 3.397186 3.849881 24 H 2.131213 3.275996 4.448111 4.799553 4.082280 25 H 2.131771 3.256137 4.432018 4.797549 4.095799 11 12 13 14 15 11 C 0.000000 12 H 1.085579 0.000000 13 H 2.133967 2.439988 0.000000 14 C 3.841947 4.709173 2.802465 0.000000 15 C 4.347629 4.952855 2.587081 1.524350 0.000000 16 H 5.424161 6.043063 3.664530 2.143420 1.090387 17 H 4.250824 4.725941 2.382610 2.177280 1.092630 18 H 4.237280 4.709742 2.367242 2.178438 1.093635 19 O 4.726373 5.640169 3.898788 1.439584 2.436042 20 H 4.525959 5.377391 3.768353 1.966186 2.719437 21 H 4.431464 5.332841 3.546678 1.094214 2.134636 22 H 3.842111 4.927622 4.281260 2.684279 4.189013 23 H 3.376921 4.282599 4.932281 4.646423 5.954831 24 H 2.754769 2.653599 4.791964 6.297565 6.993537 25 H 2.777305 2.696699 4.812210 6.294827 7.000049 16 17 18 19 20 16 H 0.000000 17 H 1.769724 0.000000 18 H 1.767509 1.771498 0.000000 19 O 2.622621 3.386973 2.769523 0.000000 20 H 3.044412 3.716813 2.663445 0.964961 0.000000 21 H 2.445384 2.488112 3.060560 1.996717 2.801603 22 H 4.773863 4.642157 4.641214 2.735839 3.052507 23 H 6.779970 6.185130 6.181852 4.918397 4.913920 24 H 8.047203 6.995848 6.765864 6.853232 6.487488 25 H 8.053745 6.781854 6.999998 7.114434 6.973288 21 22 23 24 25 21 H 0.000000 22 H 2.682000 0.000000 23 H 4.805540 2.446571 0.000000 24 H 6.860826 5.355612 3.572982 0.000000 25 H 6.624081 5.335015 3.540433 1.742364 0.000000 Stoichiometry C10H14O Framework group C1[X(C10H14O)] Deg. of freedom 69 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 -3.216726 0.574163 0.132057 2 6 0 -4.121591 -0.652158 0.025439 3 1 0 -5.168334 -0.358296 0.126490 4 1 0 -4.012584 -1.153788 -0.939063 5 1 0 -3.906602 -1.382447 0.809185 6 6 0 -1.723675 0.326544 0.019865 7 6 0 -1.172463 -0.935473 -0.208262 8 6 0 0.202853 -1.111003 -0.309309 9 6 0 1.083172 -0.034756 -0.185213 10 6 0 0.534542 1.228406 0.042254 11 6 0 -0.840998 1.401483 0.143269 12 1 0 -1.236820 2.396485 0.321532 13 1 0 1.177573 2.093711 0.141054 14 6 0 2.578216 -0.292524 -0.303801 15 6 0 3.470816 0.934840 -0.160681 16 1 0 4.513160 0.628118 -0.252244 17 1 0 3.261396 1.675788 -0.935911 18 1 0 3.342811 1.413663 0.814194 19 8 0 2.990848 -1.325784 0.609715 20 1 0 2.695509 -1.078743 1.494529 21 1 0 2.767487 -0.737650 -1.285302 22 1 0 0.604603 -2.103440 -0.479278 23 1 0 -1.817185 -1.799053 -0.311947 24 1 0 -3.409271 1.078112 1.085689 25 1 0 -3.503399 1.296670 -0.640348 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0269899 0.5376379 0.4728288 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 403 symmetry adapted cartesian basis functions of A symmetry. There are 381 symmetry adapted basis functions of A symmetry. 381 basis functions, 574 primitive gaussians, 403 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 588.7959088758 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 381 RedAO= T EigKep= 1.00D-06 NBF= 381 NBsUse= 380 1.00D-06 EigRej= 7.06D-07 NBFU= 380 Initial guess from the checkpoint file: "/scratch/webmo-13362/402261/Gau-17395.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001229 -0.000028 0.000121 Ang= 0.14 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -464.863931911 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0044 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 0.000012714 -0.000000739 -0.000053759 2 6 0.000002879 -0.000011215 0.000065362 3 1 0.000001954 -0.000006937 -0.000029714 4 1 -0.000004605 -0.000011903 -0.000000708 5 1 -0.000003708 -0.000009081 -0.000008421 6 6 0.000061062 -0.000004129 -0.000136287 7 6 -0.000083603 -0.000011413 0.000086074 8 6 -0.000019335 0.000005342 0.000045057 9 6 0.000262574 0.000046778 -0.000149663 10 6 -0.000153060 -0.000030145 0.000015539 11 6 0.000055670 0.000008079 0.000105613 12 1 -0.000000142 0.000013847 -0.000012753 13 1 0.000011171 0.000024078 -0.000021931 14 6 -0.000349637 -0.000194636 0.000180800 15 6 0.000030218 0.000084172 -0.000179184 16 1 -0.000002318 -0.000020940 0.000020893 17 1 0.000018852 -0.000003880 0.000063006 18 1 -0.000004676 -0.000008031 0.000022943 19 8 0.000087500 0.000211590 -0.000079801 20 1 0.000040129 -0.000047935 -0.000004315 21 1 0.000038340 -0.000022899 0.000033381 22 1 -0.000006500 -0.000006741 0.000001907 23 1 0.000017398 -0.000010669 -0.000000181 24 1 -0.000004306 -0.000007868 0.000012847 25 1 -0.000008572 0.000015276 0.000023295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349637 RMS 0.000080677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000220685 RMS 0.000034792 Search for a local minimum. Step number 15 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 DE= -2.04D-06 DEPred=-5.08D-07 R= 4.01D+00 TightC=F SS= 1.41D+00 RLast= 5.10D-02 DXNew= 2.8073D+00 1.5298D-01 Trust test= 4.01D+00 RLast= 5.10D-02 DXMaxT set to 1.67D+00 ITU= 1 1 0 1 1 0 1 1 0 0 1 1 1 1 0 Eigenvalues --- 0.00017 0.00221 0.00237 0.00238 0.00284 Eigenvalues --- 0.01079 0.01160 0.01740 0.01765 0.01765 Eigenvalues --- 0.01767 0.01771 0.01778 0.01853 0.03488 Eigenvalues --- 0.03949 0.04768 0.05302 0.05326 0.05490 Eigenvalues --- 0.05579 0.06294 0.08519 0.09998 0.13216 Eigenvalues --- 0.14673 0.15842 0.15948 0.15996 0.15999 Eigenvalues --- 0.16006 0.16013 0.16022 0.16082 0.16482 Eigenvalues --- 0.17826 0.19431 0.21521 0.22230 0.23113 Eigenvalues --- 0.23337 0.24005 0.25490 0.27177 0.28459 Eigenvalues --- 0.28767 0.30401 0.33269 0.34324 0.34553 Eigenvalues --- 0.34783 0.34808 0.34812 0.34813 0.34813 Eigenvalues --- 0.34815 0.34828 0.34855 0.34872 0.34923 Eigenvalues --- 0.37394 0.38088 0.38714 0.39671 0.41738 Eigenvalues --- 0.42198 0.45665 0.50305 0.64590 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.10989526D-07. DidBck=F Rises=F RFO-DIIS coefs: 4.11104 -5.30986 0.69527 1.14941 0.35414 Iteration 1 RMS(Cart)= 0.02249224 RMS(Int)= 0.00018277 Iteration 2 RMS(Cart)= 0.00029592 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88702 0.00003 -0.00008 0.00006 -0.00002 2.88701 R2 2.86784 0.00000 -0.00010 0.00000 -0.00009 2.86775 R3 2.07048 0.00000 0.00004 -0.00007 -0.00003 2.07045 R4 2.07079 0.00000 0.00018 -0.00004 0.00014 2.07092 R5 2.06338 -0.00001 -0.00002 0.00001 -0.00001 2.06338 R6 2.06472 0.00000 0.00002 -0.00003 -0.00001 2.06471 R7 2.06474 0.00000 0.00005 -0.00002 0.00003 2.06477 R8 2.63789 0.00008 0.00013 0.00007 0.00020 2.63808 R9 2.63875 -0.00005 0.00009 -0.00007 0.00002 2.63877 R10 2.62700 -0.00001 0.00001 -0.00011 -0.00010 2.62690 R11 2.04596 0.00000 -0.00005 0.00002 -0.00004 2.04592 R12 2.63796 0.00005 -0.00016 0.00006 -0.00011 2.63785 R13 2.04861 0.00001 0.00020 0.00003 0.00023 2.04884 R14 2.63772 -0.00009 -0.00004 -0.00006 -0.00010 2.63762 R15 2.87565 0.00011 -0.00047 -0.00007 -0.00053 2.87512 R16 2.62683 0.00007 -0.00003 0.00010 0.00007 2.62691 R17 2.04580 0.00002 0.00004 0.00000 0.00005 2.04585 R18 2.05145 0.00001 -0.00002 0.00001 -0.00001 2.05144 R19 2.88060 0.00007 -0.00013 0.00005 -0.00008 2.88052 R20 2.72042 -0.00022 0.00078 0.00008 0.00086 2.72128 R21 2.06777 -0.00003 -0.00028 -0.00001 -0.00029 2.06748 R22 2.06053 0.00000 -0.00003 -0.00002 -0.00004 2.06049 R23 2.06477 -0.00003 0.00010 0.00001 0.00011 2.06488 R24 2.06667 0.00000 -0.00002 -0.00009 -0.00011 2.06656 R25 1.82351 0.00006 0.00004 -0.00007 -0.00003 1.82349 A1 2.03373 0.00000 0.00019 -0.00008 0.00011 2.03384 A2 1.90272 -0.00001 0.00003 0.00005 0.00008 1.90280 A3 1.90192 -0.00001 -0.00017 0.00004 -0.00012 1.90180 A4 1.88840 0.00001 -0.00010 -0.00003 -0.00013 1.88826 A5 1.88899 0.00001 -0.00004 0.00008 0.00004 1.88903 A6 1.83824 0.00001 0.00006 -0.00006 0.00001 1.83825 A7 1.92336 -0.00004 -0.00012 0.00006 -0.00006 1.92330 A8 1.95093 0.00000 0.00019 0.00000 0.00020 1.95113 A9 1.94971 0.00000 -0.00001 -0.00009 -0.00010 1.94961 A10 1.87643 0.00002 -0.00017 -0.00003 -0.00020 1.87624 A11 1.87772 0.00002 0.00016 0.00002 0.00018 1.87790 A12 1.88254 0.00000 -0.00005 0.00003 -0.00003 1.88251 A13 2.15087 -0.00004 -0.00013 -0.00004 -0.00017 2.15070 A14 2.08261 0.00003 0.00000 -0.00001 -0.00001 2.08260 A15 2.04970 0.00001 0.00013 0.00005 0.00018 2.04988 A16 2.11379 -0.00003 -0.00025 -0.00002 -0.00027 2.11351 A17 2.09628 0.00000 0.00011 -0.00005 0.00007 2.09635 A18 2.07312 0.00003 0.00014 0.00007 0.00021 2.07332 A19 2.11775 -0.00001 0.00012 0.00001 0.00013 2.11788 A20 2.08705 0.00001 -0.00033 -0.00001 -0.00034 2.08671 A21 2.07835 0.00000 0.00021 0.00000 0.00021 2.07855 A22 2.05367 0.00004 0.00014 0.00000 0.00014 2.05381 A23 2.07378 -0.00009 -0.00066 -0.00007 -0.00073 2.07305 A24 2.15574 0.00005 0.00051 0.00007 0.00058 2.15632 A25 2.11001 -0.00003 -0.00014 0.00001 -0.00012 2.10989 A26 2.09987 0.00003 -0.00015 0.00002 -0.00013 2.09974 A27 2.07330 0.00000 0.00029 -0.00004 0.00025 2.07354 A28 2.12146 0.00001 0.00000 -0.00006 -0.00006 2.12140 A29 2.08244 0.00000 -0.00009 0.00003 -0.00006 2.08238 A30 2.07929 -0.00002 0.00010 0.00002 0.00012 2.07941 A31 2.01705 -0.00010 0.00037 0.00001 0.00038 2.01743 A32 1.93236 0.00002 -0.00082 0.00009 -0.00074 1.93162 A33 1.88468 0.00000 -0.00024 -0.00026 -0.00049 1.88418 A34 1.92889 0.00006 -0.00012 0.00027 0.00015 1.92904 A35 1.88649 0.00004 0.00050 0.00003 0.00053 1.88701 A36 1.80045 -0.00002 0.00035 -0.00018 0.00017 1.80062 A37 1.90221 -0.00001 0.00023 0.00010 0.00033 1.90254 A38 1.94676 -0.00006 -0.00065 -0.00012 -0.00077 1.94599 A39 1.94731 -0.00003 0.00032 0.00001 0.00033 1.94764 A40 1.89062 0.00005 0.00101 0.00006 0.00106 1.89168 A41 1.88589 0.00001 -0.00078 -0.00017 -0.00095 1.88493 A42 1.88928 0.00004 -0.00012 0.00013 0.00002 1.88929 A43 1.88639 0.00000 -0.00037 0.00024 -0.00013 1.88626 D1 3.13469 0.00000 -0.00221 -0.00028 -0.00249 3.13220 D2 -1.06299 0.00000 -0.00238 -0.00027 -0.00265 -1.06563 D3 1.04835 0.00000 -0.00232 -0.00030 -0.00261 1.04574 D4 0.99203 0.00000 -0.00224 -0.00022 -0.00246 0.98956 D5 3.07754 0.00000 -0.00241 -0.00021 -0.00262 3.07492 D6 -1.09431 0.00000 -0.00236 -0.00023 -0.00259 -1.09690 D7 -1.00569 0.00000 -0.00225 -0.00020 -0.00245 -1.00814 D8 1.07982 0.00000 -0.00242 -0.00019 -0.00261 1.07721 D9 -3.09203 0.00000 -0.00236 -0.00022 -0.00258 -3.09460 D10 0.03242 0.00000 0.00913 0.00225 0.01138 0.04380 D11 -3.11328 0.00000 0.00812 0.00205 0.01017 -3.10312 D12 2.18251 -0.00001 0.00923 0.00224 0.01147 2.19398 D13 -0.96319 -0.00001 0.00822 0.00203 0.01025 -0.95294 D14 -2.11710 0.00001 0.00924 0.00219 0.01143 -2.10567 D15 1.02039 0.00001 0.00823 0.00199 0.01021 1.03060 D16 3.13655 0.00000 -0.00102 -0.00026 -0.00128 3.13527 D17 -0.00280 0.00000 -0.00103 -0.00009 -0.00113 -0.00393 D18 -0.00101 0.00000 -0.00003 -0.00006 -0.00009 -0.00110 D19 -3.14036 0.00000 -0.00004 0.00011 0.00007 -3.14029 D20 -3.13642 0.00000 0.00114 0.00011 0.00125 -3.13517 D21 0.00432 0.00000 0.00072 0.00000 0.00073 0.00505 D22 0.00130 0.00000 0.00018 -0.00008 0.00010 0.00140 D23 -3.14114 0.00000 -0.00023 -0.00019 -0.00042 -3.14156 D24 0.00135 0.00000 0.00002 0.00021 0.00023 0.00158 D25 3.13350 0.00000 -0.00014 0.00001 -0.00013 3.13337 D26 3.14073 0.00000 0.00003 0.00004 0.00008 3.14080 D27 -0.01030 0.00000 -0.00013 -0.00015 -0.00028 -0.01059 D28 -0.00186 0.00000 -0.00016 -0.00021 -0.00037 -0.00224 D29 3.14019 -0.00001 -0.00366 -0.00140 -0.00507 3.13513 D30 -3.13406 0.00000 0.00001 -0.00002 -0.00001 -3.13408 D31 0.00800 -0.00001 -0.00350 -0.00121 -0.00471 0.00329 D32 0.00214 0.00000 0.00031 0.00008 0.00039 0.00253 D33 -3.13703 0.00001 0.00075 0.00034 0.00109 -3.13594 D34 -3.13994 0.00000 0.00399 0.00133 0.00532 -3.13462 D35 0.00407 0.00001 0.00443 0.00159 0.00602 0.01010 D36 3.13858 -0.00001 -0.03327 -0.00761 -0.04087 3.09771 D37 -0.93488 0.00001 -0.03385 -0.00715 -0.04099 -0.97587 D38 1.02425 0.00000 -0.03398 -0.00746 -0.04144 0.98281 D39 -0.00252 -0.00002 -0.03699 -0.00887 -0.04586 -0.04838 D40 2.20721 0.00000 -0.03757 -0.00841 -0.04598 2.16123 D41 -2.11685 -0.00001 -0.03770 -0.00872 -0.04642 -2.16327 D42 -0.00192 0.00000 -0.00033 0.00007 -0.00026 -0.00219 D43 3.14051 0.00000 0.00008 0.00018 0.00026 3.14077 D44 3.13728 0.00000 -0.00077 -0.00019 -0.00095 3.13633 D45 -0.00347 0.00000 -0.00035 -0.00008 -0.00043 -0.00390 D46 3.13127 0.00000 0.00441 0.00254 0.00695 3.13821 D47 -1.06525 0.00002 0.00540 0.00260 0.00800 -1.05725 D48 1.05013 0.00001 0.00503 0.00268 0.00771 1.05784 D49 0.91979 0.00000 0.00534 0.00217 0.00752 0.92731 D50 3.00646 0.00002 0.00634 0.00223 0.00857 3.01502 D51 -1.16135 0.00001 0.00596 0.00232 0.00828 -1.15307 D52 -1.03856 -0.00003 0.00473 0.00223 0.00696 -1.03160 D53 1.04810 -0.00001 0.00572 0.00229 0.00801 1.05612 D54 -3.11970 -0.00002 0.00535 0.00238 0.00772 -3.11198 D55 -0.93874 0.00003 0.00894 0.00028 0.00922 -0.92952 D56 1.31903 -0.00003 0.00869 0.00058 0.00927 1.32829 D57 -2.95116 0.00003 0.00939 0.00064 0.01003 -2.94113 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.070703 0.001800 NO RMS Displacement 0.022492 0.001200 NO Predicted change in Energy=-8.620413D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094552 -0.010477 0.054254 2 6 0 0.068833 -0.046568 1.572803 3 1 0 1.128024 -0.054047 1.837924 4 1 0 -0.383212 0.826061 2.050235 5 1 0 -0.386684 -0.939722 2.007106 6 6 0 -1.516955 -0.009100 -0.474628 7 6 0 -2.640838 0.012434 0.353186 8 6 0 -3.924803 0.020301 -0.179485 9 6 0 -4.138836 0.005124 -1.558785 10 6 0 -3.016813 -0.015534 -2.388730 11 6 0 -1.733701 -0.023726 -1.854001 12 1 0 -0.881126 -0.040628 -2.525791 13 1 0 -3.133457 -0.022557 -3.465021 14 6 0 -5.568903 0.006210 -2.078124 15 6 0 -5.718672 0.049416 -3.594440 16 1 0 -6.779395 0.042823 -3.846857 17 1 0 -5.269796 0.952258 -4.015575 18 1 0 -5.252823 -0.818341 -4.069725 19 8 0 -6.310110 -1.099503 -1.528833 20 1 0 -5.813776 -1.908530 -1.702763 21 1 0 -6.078599 0.879754 -1.660871 22 1 0 -4.780181 0.029344 0.486648 23 1 0 -2.522639 0.025580 1.429290 24 1 0 0.431719 -0.866718 -0.381990 25 1 0 0.418038 0.875090 -0.338158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527739 0.000000 3 H 2.162884 1.091893 0.000000 4 H 2.183360 1.092597 1.761675 0.000000 5 H 2.182308 1.092630 1.762777 1.766314 0.000000 6 C 1.517548 2.590001 3.513664 2.890987 2.881420 7 C 2.563876 2.972081 4.051320 2.939191 2.953518 8 C 3.837500 4.361664 5.441188 4.261898 4.268620 9 C 4.354122 5.245378 6.267451 5.272919 5.261841 10 C 3.808912 5.021545 5.919946 5.229584 5.205293 11 C 2.515637 3.872033 4.671264 4.217703 4.190663 12 H 2.697451 4.207247 4.804047 4.683918 4.647580 13 H 4.649774 5.969499 6.803120 6.221098 6.191134 14 C 5.875018 6.716853 7.758085 6.678840 6.666280 15 C 6.704274 7.759177 8.740625 7.805938 7.796526 16 H 7.740068 8.733782 9.739271 8.735006 8.723592 17 H 6.653835 7.792855 8.729731 7.790294 7.981044 18 H 6.653391 7.794471 8.729242 7.991939 7.786008 19 O 6.505790 7.170755 8.231274 7.186491 6.900389 20 H 6.276882 6.985795 8.010254 7.145209 6.644927 21 H 6.288322 7.007542 8.065294 6.797988 7.011595 22 H 4.705706 4.969752 6.061335 4.734227 4.749074 23 H 2.790633 2.596446 3.674325 2.367170 2.414123 24 H 1.095635 2.150708 2.464405 3.073325 2.526439 25 H 1.095885 2.150156 2.470366 2.519688 3.072684 6 7 8 9 10 6 C 0.000000 7 C 1.396013 0.000000 8 C 2.426048 1.390095 0.000000 9 C 2.837227 2.428926 1.395891 0.000000 10 C 2.431748 2.767714 2.388828 1.395769 0.000000 11 C 1.396375 2.386604 2.758056 2.423357 1.390099 12 H 2.147683 3.374598 3.843545 3.398510 2.140227 13 H 3.399369 3.850013 3.379766 2.155293 1.082616 14 C 4.357718 3.805899 2.511592 1.521448 2.571014 15 C 5.233648 5.005814 3.857555 2.577156 2.959392 16 H 6.250432 5.896519 4.647454 3.494174 4.035662 17 H 5.248459 5.184665 4.170508 2.865649 2.942649 18 H 5.247504 5.203344 4.195346 2.867731 2.910324 19 O 5.027391 4.271060 2.960471 2.436294 3.572145 20 H 4.855803 4.240821 3.099836 2.547200 3.446301 21 H 4.796439 4.077606 2.751727 2.130277 3.271981 22 H 3.402083 2.143568 1.084198 2.143760 3.373319 23 H 2.153487 1.082656 2.134068 3.397220 3.850087 24 H 2.131061 3.279329 4.450516 4.799472 4.079692 25 H 2.131810 3.252516 4.429008 4.797069 4.098323 11 12 13 14 15 11 C 0.000000 12 H 1.085575 0.000000 13 H 2.134175 2.440385 0.000000 14 C 3.841861 4.709336 2.802803 0.000000 15 C 4.349076 4.954994 2.589452 1.524307 0.000000 16 H 5.425397 6.044978 3.666461 2.143607 1.090364 17 H 4.257806 4.739800 2.411912 2.176737 1.092687 18 H 4.233800 4.701096 2.343213 2.178592 1.093578 19 O 4.712382 5.620410 3.872952 1.440038 2.436504 20 H 4.496929 5.338303 3.721097 1.966491 2.724159 21 H 4.442039 5.348731 3.569732 1.094062 2.134877 22 H 3.842199 4.927709 4.281364 2.683407 4.187654 23 H 3.377108 4.282711 4.932514 4.645648 5.954247 24 H 2.750727 2.646105 4.788337 6.296533 6.999032 25 H 2.781300 2.704090 4.816239 6.294910 6.996021 16 17 18 19 20 16 H 0.000000 17 H 1.770431 0.000000 18 H 1.766833 1.771508 0.000000 19 O 2.626476 3.387604 2.766414 0.000000 20 H 3.055706 3.718752 2.665651 0.964947 0.000000 21 H 2.443380 2.490792 3.060721 1.997121 2.801145 22 H 4.772453 4.621850 4.658594 2.770765 3.101160 23 H 6.779233 6.168643 6.197199 4.935710 4.937825 24 H 8.051878 7.001349 6.776116 6.842638 6.468078 25 H 8.050260 6.773537 6.996496 7.112292 6.960330 21 22 23 24 25 21 H 0.000000 22 H 2.649703 0.000000 23 H 4.787855 2.446443 0.000000 24 H 6.860754 5.359231 3.578430 0.000000 25 H 6.629924 5.330766 3.534561 1.742412 0.000000 Stoichiometry C10H14O Framework group C1[X(C10H14O)] Deg. of freedom 69 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 -3.215540 0.576666 0.131511 2 6 0 -4.122757 -0.647871 0.024483 3 1 0 -5.168792 -0.352236 0.127634 4 1 0 -4.016428 -1.148296 -0.940938 5 1 0 -3.907669 -1.379722 0.806769 6 6 0 -1.722950 0.326301 0.019961 7 6 0 -1.174763 -0.934746 -0.221089 8 6 0 0.200198 -1.112439 -0.322435 9 6 0 1.083031 -0.039881 -0.185552 10 6 0 0.537483 1.222202 0.054643 11 6 0 -0.837769 1.397662 0.155989 12 1 0 -1.231432 2.391707 0.344077 13 1 0 1.182761 2.084768 0.162593 14 6 0 2.577407 -0.302248 -0.298728 15 6 0 3.471429 0.928184 -0.197369 16 1 0 4.513027 0.618791 -0.288159 17 1 0 3.254939 1.646941 -0.991401 18 1 0 3.351893 1.434332 0.764628 19 8 0 2.990492 -1.305881 0.647735 20 1 0 2.689457 -1.033751 1.523204 21 1 0 2.763791 -0.779528 -1.265390 22 1 0 0.599510 -2.104213 -0.502487 23 1 0 -1.821577 -1.795459 -0.334883 24 1 0 -3.407414 1.081009 1.085051 25 1 0 -3.500615 1.299732 -0.641064 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0295549 0.5369447 0.4734601 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 403 symmetry adapted cartesian basis functions of A symmetry. There are 381 symmetry adapted basis functions of A symmetry. 381 basis functions, 574 primitive gaussians, 403 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 588.7758845385 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 381 RedAO= T EigKep= 1.01D-06 NBF= 381 NBsUse= 380 1.00D-06 EigRej= 7.06D-07 NBFU= 380 Initial guess from the checkpoint file: "/scratch/webmo-13362/402261/Gau-17395.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002833 -0.000055 0.000263 Ang= 0.33 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -464.863936240 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0044 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 0.000053597 0.000000115 -0.000073131 2 6 -0.000008559 -0.000010057 0.000080422 3 1 0.000002004 -0.000007294 -0.000026381 4 1 -0.000003136 -0.000012826 -0.000006529 5 1 -0.000002116 -0.000007520 -0.000014156 6 6 0.000025792 -0.000003286 -0.000120924 7 6 -0.000086664 -0.000000340 0.000045939 8 6 0.000012275 -0.000010269 0.000068060 9 6 0.000228144 0.000038036 -0.000134547 10 6 -0.000165170 -0.000018192 0.000028150 11 6 0.000057144 0.000009251 0.000115444 12 1 -0.000001100 0.000015054 -0.000014675 13 1 0.000013582 0.000018923 -0.000029828 14 6 -0.000311496 -0.000212323 0.000169749 15 6 0.000058519 0.000058542 -0.000173979 16 1 -0.000011151 -0.000008030 0.000009409 17 1 -0.000004873 -0.000006250 0.000069732 18 1 -0.000003786 -0.000004744 0.000047455 19 8 0.000104430 0.000209622 -0.000104574 20 1 0.000021166 -0.000039120 0.000001072 21 1 0.000029007 -0.000000080 0.000019628 22 1 -0.000002564 -0.000002584 -0.000009263 23 1 0.000020403 -0.000010567 0.000007051 24 1 -0.000009953 0.000006395 0.000018717 25 1 -0.000015494 -0.000002457 0.000027162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311496 RMS 0.000077557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000231784 RMS 0.000033906 Search for a local minimum. Step number 16 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 DE= -4.33D-06 DEPred=-8.62D-07 R= 5.02D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 2.8073D+00 3.4397D-01 Trust test= 5.02D+00 RLast= 1.15D-01 DXMaxT set to 1.67D+00 ITU= 1 1 1 0 1 1 0 1 1 0 0 1 1 1 1 0 Eigenvalues --- 0.00016 0.00222 0.00237 0.00239 0.00282 Eigenvalues --- 0.01078 0.01158 0.01735 0.01765 0.01765 Eigenvalues --- 0.01768 0.01773 0.01783 0.01853 0.03488 Eigenvalues --- 0.03954 0.04750 0.05299 0.05310 0.05490 Eigenvalues --- 0.05565 0.06254 0.08468 0.09981 0.13218 Eigenvalues --- 0.14666 0.15846 0.15936 0.15993 0.15999 Eigenvalues --- 0.16005 0.16018 0.16031 0.16082 0.16534 Eigenvalues --- 0.18178 0.19580 0.21310 0.22142 0.23126 Eigenvalues --- 0.23322 0.23961 0.24848 0.27273 0.28391 Eigenvalues --- 0.28480 0.30368 0.33241 0.34060 0.34584 Eigenvalues --- 0.34784 0.34807 0.34812 0.34813 0.34813 Eigenvalues --- 0.34815 0.34832 0.34854 0.34887 0.34925 Eigenvalues --- 0.37373 0.37872 0.38632 0.39063 0.41738 Eigenvalues --- 0.42128 0.45491 0.50813 0.56355 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.07684924D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25105 -1.21311 0.71092 0.21745 0.03369 Iteration 1 RMS(Cart)= 0.00476936 RMS(Int)= 0.00000795 Iteration 2 RMS(Cart)= 0.00001209 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88701 0.00003 0.00016 0.00001 0.00016 2.88717 R2 2.86775 0.00002 0.00001 0.00005 0.00007 2.86782 R3 2.07045 -0.00002 0.00000 -0.00003 -0.00003 2.07042 R4 2.07092 -0.00002 -0.00004 -0.00002 -0.00007 2.07086 R5 2.06338 0.00000 -0.00001 0.00000 -0.00001 2.06336 R6 2.06471 -0.00001 -0.00001 -0.00001 -0.00002 2.06469 R7 2.06477 0.00000 -0.00002 0.00000 -0.00002 2.06475 R8 2.63808 0.00006 0.00019 -0.00001 0.00018 2.63826 R9 2.63877 -0.00006 -0.00017 -0.00004 -0.00020 2.63856 R10 2.62690 -0.00002 -0.00004 -0.00003 -0.00006 2.62684 R11 2.04592 0.00001 0.00000 0.00001 0.00001 2.04593 R12 2.63785 0.00005 0.00019 0.00000 0.00020 2.63805 R13 2.04884 0.00000 -0.00005 -0.00001 -0.00006 2.04878 R14 2.63762 -0.00010 -0.00021 -0.00005 -0.00026 2.63736 R15 2.87512 0.00010 0.00068 -0.00005 0.00063 2.87575 R16 2.62691 0.00007 0.00020 -0.00001 0.00019 2.62710 R17 2.04585 0.00003 0.00002 0.00002 0.00005 2.04589 R18 2.05144 0.00001 0.00003 0.00000 0.00002 2.05146 R19 2.88052 0.00005 0.00040 -0.00008 0.00032 2.88085 R20 2.72128 -0.00023 -0.00106 -0.00003 -0.00109 2.72019 R21 2.06748 -0.00001 0.00002 0.00001 0.00003 2.06750 R22 2.06049 0.00001 -0.00001 0.00003 0.00002 2.06051 R23 2.06488 -0.00004 -0.00012 -0.00003 -0.00015 2.06473 R24 2.06656 -0.00001 0.00002 -0.00005 -0.00003 2.06653 R25 1.82349 0.00004 0.00010 -0.00003 0.00007 1.82355 A1 2.03384 -0.00002 -0.00002 -0.00002 -0.00005 2.03380 A2 1.90280 -0.00001 -0.00017 -0.00002 -0.00018 1.90262 A3 1.90180 0.00000 -0.00010 0.00002 -0.00007 1.90173 A4 1.88826 0.00001 0.00007 0.00000 0.00007 1.88833 A5 1.88903 0.00001 0.00004 0.00002 0.00006 1.88909 A6 1.83825 0.00001 0.00020 0.00000 0.00020 1.83845 A7 1.92330 -0.00003 -0.00022 -0.00001 -0.00023 1.92307 A8 1.95113 0.00000 -0.00005 0.00001 -0.00005 1.95108 A9 1.94961 -0.00001 0.00004 -0.00005 -0.00001 1.94960 A10 1.87624 0.00002 0.00016 0.00000 0.00016 1.87640 A11 1.87790 0.00002 0.00005 0.00002 0.00007 1.87797 A12 1.88251 0.00001 0.00004 0.00004 0.00008 1.88259 A13 2.15070 -0.00003 -0.00013 0.00003 -0.00010 2.15060 A14 2.08260 0.00002 0.00013 -0.00002 0.00012 2.08271 A15 2.04988 0.00001 0.00000 -0.00002 -0.00002 2.04986 A16 2.11351 -0.00002 -0.00004 0.00000 -0.00004 2.11347 A17 2.09635 -0.00001 -0.00009 -0.00003 -0.00012 2.09623 A18 2.07332 0.00003 0.00013 0.00003 0.00016 2.07348 A19 2.11788 -0.00001 -0.00005 0.00002 -0.00003 2.11785 A20 2.08671 0.00001 0.00015 0.00000 0.00015 2.08686 A21 2.07855 -0.00001 -0.00010 -0.00002 -0.00012 2.07843 A22 2.05381 0.00003 0.00010 -0.00003 0.00007 2.05388 A23 2.07305 -0.00003 -0.00023 0.00013 -0.00010 2.07295 A24 2.15632 0.00000 0.00012 -0.00010 0.00002 2.15634 A25 2.10989 -0.00002 -0.00009 0.00002 -0.00008 2.10982 A26 2.09974 0.00003 0.00025 0.00000 0.00026 2.10000 A27 2.07354 -0.00001 -0.00016 -0.00002 -0.00018 2.07336 A28 2.12140 0.00001 0.00008 0.00001 0.00009 2.12148 A29 2.08238 0.00001 0.00007 0.00001 0.00008 2.08245 A30 2.07941 -0.00002 -0.00014 -0.00002 -0.00016 2.07925 A31 2.01743 -0.00011 -0.00072 -0.00009 -0.00081 2.01662 A32 1.93162 0.00005 0.00040 -0.00001 0.00039 1.93201 A33 1.88418 0.00001 -0.00025 0.00010 -0.00015 1.88404 A34 1.92904 0.00004 0.00039 -0.00016 0.00023 1.92927 A35 1.88701 0.00004 0.00010 0.00004 0.00014 1.88715 A36 1.80062 -0.00002 0.00015 0.00016 0.00032 1.80094 A37 1.90254 0.00001 -0.00008 0.00011 0.00003 1.90257 A38 1.94599 -0.00006 -0.00013 -0.00012 -0.00025 1.94573 A39 1.94764 -0.00006 -0.00042 -0.00015 -0.00057 1.94707 A40 1.89168 0.00004 0.00017 0.00001 0.00018 1.89187 A41 1.88493 0.00002 0.00025 0.00000 0.00024 1.88518 A42 1.88929 0.00006 0.00025 0.00015 0.00040 1.88969 A43 1.88626 0.00002 0.00021 0.00010 0.00031 1.88657 D1 3.13220 0.00000 0.00064 -0.00030 0.00034 3.13254 D2 -1.06563 0.00000 0.00066 -0.00031 0.00035 -1.06528 D3 1.04574 0.00000 0.00071 -0.00030 0.00041 1.04615 D4 0.98956 0.00000 0.00069 -0.00027 0.00043 0.98999 D5 3.07492 0.00000 0.00072 -0.00027 0.00045 3.07536 D6 -1.09690 0.00000 0.00076 -0.00026 0.00050 -1.09639 D7 -1.00814 0.00000 0.00059 -0.00027 0.00032 -1.00782 D8 1.07721 0.00000 0.00062 -0.00028 0.00034 1.07755 D9 -3.09460 0.00000 0.00066 -0.00026 0.00040 -3.09421 D10 0.04380 0.00000 -0.00281 0.00194 -0.00088 0.04292 D11 -3.10312 0.00000 -0.00252 0.00197 -0.00056 -3.10367 D12 2.19398 -0.00001 -0.00299 0.00189 -0.00110 2.19288 D13 -0.95294 -0.00001 -0.00270 0.00192 -0.00078 -0.95371 D14 -2.10567 0.00001 -0.00270 0.00190 -0.00080 -2.10646 D15 1.03060 0.00001 -0.00241 0.00193 -0.00047 1.03013 D16 3.13527 0.00000 0.00029 0.00016 0.00045 3.13572 D17 -0.00393 0.00000 0.00037 0.00001 0.00038 -0.00355 D18 -0.00110 0.00000 0.00000 0.00013 0.00013 -0.00096 D19 -3.14029 0.00000 0.00008 -0.00002 0.00007 -3.14023 D20 -3.13517 -0.00001 -0.00046 -0.00016 -0.00062 -3.13579 D21 0.00505 0.00000 -0.00029 -0.00013 -0.00042 0.00463 D22 0.00140 -0.00001 -0.00018 -0.00013 -0.00032 0.00109 D23 -3.14156 0.00000 -0.00002 -0.00010 -0.00012 3.14151 D24 0.00158 0.00000 0.00011 -0.00004 0.00007 0.00165 D25 3.13337 0.00000 0.00016 0.00003 0.00019 3.13356 D26 3.14080 0.00000 0.00003 0.00011 0.00014 3.14095 D27 -0.01059 0.00000 0.00007 0.00018 0.00026 -0.01033 D28 -0.00224 0.00000 -0.00004 -0.00006 -0.00010 -0.00234 D29 3.13513 -0.00001 0.00085 -0.00044 0.00041 3.13554 D30 -3.13408 0.00000 -0.00009 -0.00013 -0.00022 -3.13430 D31 0.00329 -0.00001 0.00080 -0.00051 0.00030 0.00359 D32 0.00253 0.00000 -0.00013 0.00006 -0.00008 0.00245 D33 -3.13594 0.00000 -0.00009 0.00008 0.00000 -3.13594 D34 -3.13462 0.00000 -0.00107 0.00045 -0.00062 -3.13524 D35 0.01010 0.00001 -0.00103 0.00048 -0.00055 0.00955 D36 3.09771 0.00000 0.00926 -0.00123 0.00803 3.10574 D37 -0.97587 0.00000 0.00955 -0.00154 0.00802 -0.96786 D38 0.98281 0.00001 0.00980 -0.00129 0.00851 0.99132 D39 -0.04838 -0.00001 0.01021 -0.00163 0.00858 -0.03980 D40 2.16123 0.00000 0.01050 -0.00194 0.00856 2.16979 D41 -2.16327 0.00001 0.01075 -0.00170 0.00906 -2.15422 D42 -0.00219 0.00001 0.00025 0.00004 0.00030 -0.00189 D43 3.14077 0.00000 0.00009 0.00001 0.00010 3.14087 D44 3.13633 0.00000 0.00021 0.00002 0.00022 3.13655 D45 -0.00390 0.00000 0.00004 -0.00002 0.00002 -0.00388 D46 3.13821 0.00001 -0.00124 -0.00037 -0.00160 3.13661 D47 -1.05725 0.00002 -0.00116 -0.00035 -0.00151 -1.05876 D48 1.05784 0.00001 -0.00123 -0.00035 -0.00157 1.05627 D49 0.92731 0.00000 -0.00153 -0.00013 -0.00167 0.92564 D50 3.01502 0.00001 -0.00146 -0.00012 -0.00158 3.01345 D51 -1.15307 0.00000 -0.00153 -0.00011 -0.00164 -1.15471 D52 -1.03160 -0.00002 -0.00196 -0.00027 -0.00223 -1.03383 D53 1.05612 -0.00001 -0.00189 -0.00025 -0.00214 1.05398 D54 -3.11198 -0.00002 -0.00195 -0.00025 -0.00220 -3.11418 D55 -0.92952 0.00004 -0.00031 0.00120 0.00088 -0.92863 D56 1.32829 -0.00004 -0.00065 0.00094 0.00029 1.32859 D57 -2.94113 0.00002 -0.00028 0.00100 0.00072 -2.94042 Item Value Threshold Converged? Maximum Force 0.000232 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.018077 0.001800 NO RMS Displacement 0.004770 0.001200 NO Predicted change in Energy=-2.938842D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094510 -0.009814 0.054069 2 6 0 0.068646 -0.049049 1.572652 3 1 0 1.127850 -0.056372 1.837696 4 1 0 -0.384097 0.822249 2.051824 5 1 0 -0.386273 -0.943473 2.004935 6 6 0 -1.516885 -0.007814 -0.474989 7 6 0 -2.640871 0.010565 0.352918 8 6 0 -3.924784 0.018620 -0.179785 9 6 0 -4.138710 0.006697 -1.559240 10 6 0 -3.016775 -0.010761 -2.389143 11 6 0 -1.733606 -0.018930 -1.854289 12 1 0 -0.881059 -0.033211 -2.526195 13 1 0 -3.133133 -0.015199 -3.465504 14 6 0 -5.569095 0.008359 -2.078673 15 6 0 -5.717590 0.044162 -3.595480 16 1 0 -6.778112 0.037050 -3.848781 17 1 0 -5.267619 0.944571 -4.020430 18 1 0 -5.251809 -0.826470 -4.065505 19 8 0 -6.312935 -1.092262 -1.524247 20 1 0 -5.818437 -1.903507 -1.693197 21 1 0 -6.076535 0.885495 -1.666195 22 1 0 -4.780280 0.025346 0.486174 23 1 0 -2.522571 0.020992 1.429046 24 1 0 0.432095 -0.865051 -0.383692 25 1 0 0.417836 0.876752 -0.336303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527826 0.000000 3 H 2.162788 1.091886 0.000000 4 H 2.183395 1.092586 1.761764 0.000000 5 H 2.182367 1.092618 1.762806 1.766346 0.000000 6 C 1.517583 2.590067 3.513615 2.890847 2.881626 7 C 2.563920 2.972001 4.051210 2.939071 2.953398 8 C 3.837513 4.361548 5.441044 4.261732 4.268452 9 C 4.354147 5.245350 6.267360 5.272762 5.261839 10 C 3.809058 5.021664 5.919980 5.229444 5.205518 11 C 2.515661 3.872073 4.671197 4.217401 4.190907 12 H 2.697586 4.207462 4.804143 4.683699 4.648068 13 H 4.649802 5.969552 6.803058 6.220886 6.191335 14 C 5.875373 6.717112 7.758299 6.678893 6.666594 15 C 6.703817 7.758789 8.740112 7.806638 7.795063 16 H 7.739830 8.733696 9.739044 8.735965 8.722558 17 H 6.653830 7.793945 8.730495 7.793331 7.981057 18 H 6.650981 7.791049 8.725874 7.989656 7.780576 19 O 6.506273 7.169634 8.230492 7.183644 6.899462 20 H 6.277130 6.983017 8.008121 7.140516 6.641253 21 H 6.288523 7.009048 8.066444 6.799376 7.014371 22 H 4.705784 4.969714 6.061295 4.734209 4.748952 23 H 2.790519 2.596139 3.674038 2.367052 2.413630 24 H 1.095617 2.150637 2.464265 3.073254 2.526147 25 H 1.095850 2.150151 2.470043 2.519765 3.072655 6 7 8 9 10 6 C 0.000000 7 C 1.396106 0.000000 8 C 2.426072 1.390061 0.000000 9 C 2.837212 2.428968 1.395996 0.000000 10 C 2.431803 2.767790 2.388852 1.395630 0.000000 11 C 1.396267 2.386580 2.758014 2.423269 1.390201 12 H 2.147642 3.374633 3.843513 3.398365 2.140226 13 H 3.399337 3.850108 3.379912 2.155343 1.082640 14 C 4.358034 3.806197 2.511899 1.521780 2.571205 15 C 5.233172 5.005714 3.857691 2.576924 2.958491 16 H 6.250199 5.896756 4.647940 3.494190 4.034908 17 H 5.248351 5.186361 4.172667 2.865571 2.939397 18 H 5.245155 5.200008 4.192135 2.866098 2.910489 19 O 5.027828 4.268961 2.957177 2.436429 3.575243 20 H 4.856030 4.236411 3.093688 2.547215 3.451976 21 H 4.796601 4.079964 2.755162 2.130468 3.269260 22 H 3.402158 2.143606 1.084168 2.143754 3.373234 23 H 2.153505 1.082661 2.134138 3.397347 3.850171 24 H 2.131130 3.279088 4.450264 4.799387 4.079994 25 H 2.131862 3.252844 4.429361 4.797361 4.098582 11 12 13 14 15 11 C 0.000000 12 H 1.085586 0.000000 13 H 2.134175 2.440177 0.000000 14 C 3.842144 4.709531 2.803170 0.000000 15 C 4.348316 4.953927 2.588404 1.524479 0.000000 16 H 5.424774 6.043956 3.665447 2.143788 1.090375 17 H 4.255555 4.736106 2.405230 2.176649 1.092608 18 H 4.233125 4.701296 2.346689 2.178328 1.093561 19 O 4.714999 5.624123 3.878102 1.439462 2.436370 20 H 4.501491 5.345053 3.730634 1.966213 2.724383 21 H 4.440090 5.345708 3.565442 1.094076 2.135140 22 H 3.842129 4.927649 4.281413 2.683460 4.187935 23 H 3.377033 4.282690 4.932617 4.646026 5.954372 24 H 2.751152 2.647007 4.788597 6.296831 6.997205 25 H 2.781228 2.703847 4.816311 6.295498 6.997063 16 17 18 19 20 16 H 0.000000 17 H 1.770493 0.000000 18 H 1.766985 1.771685 0.000000 19 O 2.625870 3.387079 2.766699 0.000000 20 H 3.055041 3.719000 2.666256 0.964982 0.000000 21 H 2.444535 2.490032 3.060668 1.996887 2.801049 22 H 4.773185 4.625143 4.654644 2.764031 3.089968 23 H 6.779774 6.171311 6.193305 4.932356 4.931007 24 H 8.050323 6.999095 6.772296 6.844554 6.470111 25 H 8.051351 6.775085 6.996626 7.112770 6.961472 21 22 23 24 25 21 H 0.000000 22 H 2.655715 0.000000 23 H 4.791507 2.446687 0.000000 24 H 6.860867 5.358949 3.577869 0.000000 25 H 6.629143 5.331207 3.534795 1.742505 0.000000 Stoichiometry C10H14O Framework group C1[X(C10H14O)] Deg. of freedom 69 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 -3.215702 0.576290 0.131312 2 6 0 -4.122320 -0.648953 0.026069 3 1 0 -5.168422 -0.353512 0.129019 4 1 0 -4.015827 -1.150585 -0.938694 5 1 0 -3.906749 -1.379585 0.809344 6 6 0 -1.722995 0.326569 0.019395 7 6 0 -1.174302 -0.934778 -0.219459 8 6 0 0.200687 -1.112036 -0.320728 9 6 0 1.083103 -0.038741 -0.185874 10 6 0 0.537142 1.223441 0.052043 11 6 0 -0.838288 1.398472 0.153108 12 1 0 -1.232241 2.392765 0.339334 13 1 0 1.181886 2.086635 0.158393 14 6 0 2.577857 -0.300712 -0.299431 15 6 0 3.471110 0.929736 -0.189271 16 1 0 4.513093 0.621400 -0.279385 17 1 0 3.255812 1.652554 -0.979824 18 1 0 3.348730 1.430082 0.775380 19 8 0 2.990293 -1.309979 0.640424 20 1 0 2.688118 -1.044147 1.517473 21 1 0 2.764917 -0.771397 -1.269207 22 1 0 0.600545 -2.103842 -0.499203 23 1 0 -1.820884 -1.795905 -0.331469 24 1 0 -3.407520 1.081414 1.084430 25 1 0 -3.501562 1.298232 -0.641974 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0286739 0.5371277 0.4733630 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 403 symmetry adapted cartesian basis functions of A symmetry. There are 381 symmetry adapted basis functions of A symmetry. 381 basis functions, 574 primitive gaussians, 403 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 588.7883524346 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 381 RedAO= T EigKep= 1.01D-06 NBF= 381 NBsUse= 380 1.00D-06 EigRej= 7.06D-07 NBFU= 380 Initial guess from the checkpoint file: "/scratch/webmo-13362/402261/Gau-17395.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000566 0.000020 -0.000046 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) = -464.863936081 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0044 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 0.000018133 -0.000001881 -0.000019841 2 6 -0.000005214 -0.000006510 0.000020988 3 1 0.000000596 -0.000004826 -0.000005819 4 1 0.000002788 -0.000010682 0.000002111 5 1 -0.000003418 -0.000008819 -0.000009590 6 6 0.000003922 -0.000014370 -0.000030613 7 6 -0.000029189 -0.000000106 0.000008024 8 6 0.000006209 -0.000001961 0.000018880 9 6 0.000050809 0.000003568 -0.000041614 10 6 -0.000038040 0.000004133 0.000004844 11 6 0.000021189 0.000003191 0.000029031 12 1 -0.000000118 0.000009005 -0.000003874 13 1 0.000004738 0.000012075 0.000000149 14 6 -0.000057987 -0.000043585 0.000027174 15 6 0.000009895 0.000027194 -0.000024898 16 1 -0.000000886 0.000007193 0.000006521 17 1 -0.000003801 0.000008567 0.000013423 18 1 -0.000003033 0.000003896 -0.000002016 19 8 0.000024429 0.000022452 -0.000008057 20 1 0.000002978 -0.000005120 -0.000007629 21 1 0.000003673 0.000005787 0.000007881 22 1 -0.000004268 -0.000011965 0.000002349 23 1 0.000004915 -0.000010409 0.000003451 24 1 -0.000004766 0.000009262 -0.000002108 25 1 -0.000003555 0.000003909 0.000011233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057987 RMS 0.000016833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038728 RMS 0.000008007 Search for a local minimum. Step number 17 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 DE= 1.59D-07 DEPred=-2.94D-07 R=-5.42D-01 Trust test=-5.42D-01 RLast= 2.17D-02 DXMaxT set to 8.35D-01 ITU= -1 1 1 1 0 1 1 0 1 1 0 0 1 1 1 1 0 Eigenvalues --- 0.00015 0.00222 0.00233 0.00239 0.00282 Eigenvalues --- 0.01093 0.01157 0.01737 0.01764 0.01765 Eigenvalues --- 0.01768 0.01777 0.01805 0.01854 0.03486 Eigenvalues --- 0.03886 0.04709 0.05300 0.05335 0.05493 Eigenvalues --- 0.05576 0.05905 0.08423 0.09895 0.13176 Eigenvalues --- 0.13801 0.14758 0.15853 0.15945 0.15996 Eigenvalues --- 0.16001 0.16007 0.16022 0.16070 0.16152 Eigenvalues --- 0.16805 0.19756 0.19845 0.21936 0.22909 Eigenvalues --- 0.23349 0.23505 0.24532 0.26548 0.28130 Eigenvalues --- 0.28485 0.29545 0.32053 0.33652 0.34373 Eigenvalues --- 0.34673 0.34787 0.34810 0.34812 0.34813 Eigenvalues --- 0.34814 0.34821 0.34853 0.34896 0.34940 Eigenvalues --- 0.35090 0.37444 0.38226 0.38969 0.40539 Eigenvalues --- 0.41762 0.42218 0.45910 0.50932 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.91532871D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.91632 0.52540 -0.88867 0.56766 -0.12071 Iteration 1 RMS(Cart)= 0.00660024 RMS(Int)= 0.00001546 Iteration 2 RMS(Cart)= 0.00002524 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88717 0.00001 0.00003 0.00003 0.00006 2.88723 R2 2.86782 0.00000 -0.00003 0.00005 0.00001 2.86783 R3 2.07042 -0.00001 -0.00001 -0.00005 -0.00006 2.07036 R4 2.07086 0.00000 0.00004 -0.00003 0.00001 2.07087 R5 2.06336 0.00000 -0.00001 0.00000 -0.00001 2.06336 R6 2.06469 0.00000 0.00000 -0.00001 -0.00002 2.06467 R7 2.06475 0.00000 0.00001 -0.00001 0.00000 2.06475 R8 2.63826 0.00002 0.00011 0.00000 0.00010 2.63836 R9 2.63856 -0.00002 -0.00003 -0.00004 -0.00007 2.63849 R10 2.62684 -0.00002 -0.00004 -0.00005 -0.00009 2.62674 R11 2.04593 0.00000 -0.00001 0.00002 0.00000 2.04594 R12 2.63805 0.00001 0.00001 0.00001 0.00002 2.63807 R13 2.04878 0.00000 0.00006 0.00000 0.00007 2.04885 R14 2.63736 -0.00002 -0.00008 -0.00004 -0.00012 2.63724 R15 2.87575 0.00002 -0.00001 -0.00003 -0.00004 2.87571 R16 2.62710 0.00002 0.00007 0.00002 0.00009 2.62719 R17 2.04589 0.00000 0.00002 0.00001 0.00002 2.04592 R18 2.05146 0.00000 0.00000 0.00000 0.00001 2.05147 R19 2.88085 0.00001 0.00007 -0.00004 0.00003 2.88088 R20 2.72019 -0.00003 0.00007 -0.00005 0.00002 2.72021 R21 2.06750 0.00000 -0.00009 0.00004 -0.00006 2.06745 R22 2.06051 0.00000 -0.00002 0.00002 0.00000 2.06051 R23 2.06473 -0.00001 0.00001 -0.00003 -0.00001 2.06472 R24 2.06653 0.00000 -0.00003 -0.00001 -0.00005 2.06649 R25 1.82355 0.00000 0.00001 -0.00002 -0.00001 1.82354 A1 2.03380 -0.00002 0.00003 -0.00010 -0.00006 2.03373 A2 1.90262 0.00001 -0.00001 0.00004 0.00003 1.90265 A3 1.90173 0.00000 -0.00007 0.00001 -0.00005 1.90167 A4 1.88833 0.00000 -0.00003 -0.00001 -0.00004 1.88830 A5 1.88909 0.00001 0.00002 0.00006 0.00007 1.88916 A6 1.83845 0.00000 0.00006 0.00001 0.00007 1.83852 A7 1.92307 -0.00001 -0.00007 0.00001 -0.00007 1.92301 A8 1.95108 0.00000 0.00005 0.00000 0.00005 1.95113 A9 1.94960 -0.00001 -0.00002 -0.00007 -0.00009 1.94951 A10 1.87640 0.00000 -0.00003 -0.00001 -0.00004 1.87636 A11 1.87797 0.00001 0.00007 0.00005 0.00012 1.87809 A12 1.88259 0.00000 0.00000 0.00003 0.00003 1.88262 A13 2.15060 -0.00001 -0.00009 -0.00001 -0.00010 2.15050 A14 2.08271 0.00001 0.00003 0.00001 0.00003 2.08274 A15 2.04986 0.00000 0.00006 0.00000 0.00006 2.04992 A16 2.11347 0.00000 -0.00010 0.00001 -0.00009 2.11338 A17 2.09623 0.00000 0.00000 -0.00003 -0.00002 2.09621 A18 2.07348 0.00001 0.00010 0.00002 0.00012 2.07359 A19 2.11785 0.00000 0.00004 0.00000 0.00003 2.11788 A20 2.08686 0.00000 -0.00008 0.00002 -0.00006 2.08680 A21 2.07843 0.00000 0.00004 -0.00002 0.00003 2.07846 A22 2.05388 0.00001 0.00007 0.00000 0.00006 2.05395 A23 2.07295 -0.00004 -0.00031 -0.00001 -0.00032 2.07264 A24 2.15634 0.00003 0.00023 0.00001 0.00025 2.15659 A25 2.10982 -0.00001 -0.00006 0.00000 -0.00006 2.10976 A26 2.10000 0.00001 0.00001 0.00003 0.00004 2.10004 A27 2.07336 0.00000 0.00005 -0.00003 0.00002 2.07338 A28 2.12148 0.00000 0.00000 -0.00001 -0.00001 2.12148 A29 2.08245 0.00000 -0.00001 0.00002 0.00001 2.08247 A30 2.07925 0.00000 0.00001 -0.00001 0.00000 2.07924 A31 2.01662 0.00000 -0.00003 0.00002 -0.00001 2.01661 A32 1.93201 -0.00001 -0.00015 -0.00002 -0.00017 1.93184 A33 1.88404 0.00000 -0.00025 0.00000 -0.00025 1.88379 A34 1.92927 0.00001 0.00016 -0.00002 0.00014 1.92941 A35 1.88715 0.00000 0.00017 -0.00005 0.00012 1.88728 A36 1.80094 0.00000 0.00011 0.00006 0.00017 1.80111 A37 1.90257 -0.00001 0.00008 0.00001 0.00009 1.90266 A38 1.94573 -0.00001 -0.00028 -0.00004 -0.00032 1.94541 A39 1.94707 0.00000 0.00001 -0.00002 -0.00001 1.94706 A40 1.89187 0.00001 0.00040 -0.00007 0.00033 1.89219 A41 1.88518 0.00000 -0.00026 0.00002 -0.00024 1.88494 A42 1.88969 0.00001 0.00006 0.00011 0.00017 1.88986 A43 1.88657 0.00000 0.00001 0.00006 0.00007 1.88664 D1 3.13254 0.00000 -0.00066 -0.00056 -0.00121 3.13132 D2 -1.06528 0.00000 -0.00070 -0.00057 -0.00127 -1.06655 D3 1.04615 0.00000 -0.00068 -0.00058 -0.00126 1.04489 D4 0.98999 0.00000 -0.00064 -0.00051 -0.00114 0.98885 D5 3.07536 0.00000 -0.00068 -0.00052 -0.00120 3.07416 D6 -1.09639 0.00000 -0.00066 -0.00053 -0.00119 -1.09758 D7 -1.00782 0.00000 -0.00066 -0.00055 -0.00121 -1.00903 D8 1.07755 0.00000 -0.00071 -0.00056 -0.00127 1.07628 D9 -3.09421 0.00000 -0.00069 -0.00057 -0.00125 -3.09546 D10 0.04292 0.00000 0.00304 0.00123 0.00427 0.04719 D11 -3.10367 0.00000 0.00269 0.00107 0.00376 -3.09991 D12 2.19288 0.00000 0.00303 0.00121 0.00423 2.19711 D13 -0.95371 0.00000 0.00268 0.00104 0.00372 -0.94999 D14 -2.10646 0.00001 0.00308 0.00125 0.00433 -2.10213 D15 1.03013 0.00000 0.00274 0.00108 0.00382 1.03395 D16 3.13572 0.00000 -0.00038 -0.00008 -0.00046 3.13526 D17 -0.00355 0.00000 -0.00029 -0.00014 -0.00044 -0.00398 D18 -0.00096 0.00000 -0.00004 0.00008 0.00004 -0.00092 D19 -3.14023 0.00000 0.00005 0.00002 0.00007 -3.14016 D20 -3.13579 0.00000 0.00032 0.00017 0.00050 -3.13530 D21 0.00463 0.00000 0.00018 0.00010 0.00028 0.00491 D22 0.00109 0.00000 -0.00001 0.00002 0.00001 0.00110 D23 3.14151 0.00000 -0.00015 -0.00006 -0.00021 3.14130 D24 0.00165 0.00000 0.00011 -0.00012 -0.00001 0.00164 D25 3.13356 0.00000 0.00000 -0.00002 -0.00002 3.13354 D26 3.14095 0.00000 0.00002 -0.00006 -0.00004 3.14091 D27 -0.01033 0.00000 -0.00009 0.00004 -0.00005 -0.01038 D28 -0.00234 0.00000 -0.00013 0.00006 -0.00007 -0.00241 D29 3.13554 0.00000 -0.00149 0.00016 -0.00134 3.13420 D30 -3.13430 0.00000 -0.00002 -0.00004 -0.00006 -3.13436 D31 0.00359 0.00000 -0.00138 0.00005 -0.00133 0.00226 D32 0.00245 0.00000 0.00009 0.00004 0.00012 0.00257 D33 -3.13594 0.00000 0.00036 0.00003 0.00038 -3.13556 D34 -3.13524 0.00000 0.00152 -0.00006 0.00146 -3.13378 D35 0.00955 0.00000 0.00179 -0.00007 0.00172 0.01127 D36 3.10574 -0.00001 -0.01151 -0.00069 -0.01220 3.09354 D37 -0.96786 0.00000 -0.01144 -0.00071 -0.01215 -0.98001 D38 0.99132 0.00000 -0.01152 -0.00065 -0.01217 0.97915 D39 -0.03980 -0.00001 -0.01295 -0.00059 -0.01355 -0.05334 D40 2.16979 0.00000 -0.01289 -0.00061 -0.01350 2.15630 D41 -2.15422 0.00000 -0.01297 -0.00055 -0.01352 -2.16773 D42 -0.00189 0.00000 -0.00002 -0.00008 -0.00010 -0.00199 D43 3.14087 0.00000 0.00012 0.00000 0.00012 3.14099 D44 3.13655 0.00000 -0.00029 -0.00007 -0.00036 3.13619 D45 -0.00388 0.00000 -0.00014 0.00001 -0.00014 -0.00401 D46 3.13661 0.00000 0.00216 0.00010 0.00226 3.13887 D47 -1.05876 0.00000 0.00253 -0.00001 0.00252 -1.05624 D48 1.05627 0.00001 0.00242 0.00009 0.00250 1.05877 D49 0.92564 0.00000 0.00224 0.00012 0.00237 0.92801 D50 3.01345 0.00000 0.00262 0.00001 0.00263 3.01608 D51 -1.15471 0.00001 0.00250 0.00011 0.00261 -1.15210 D52 -1.03383 0.00000 0.00194 0.00008 0.00203 -1.03181 D53 1.05398 -0.00001 0.00232 -0.00003 0.00229 1.05627 D54 -3.11418 0.00000 0.00220 0.00007 0.00227 -3.11191 D55 -0.92863 0.00000 0.00286 -0.00018 0.00268 -0.92596 D56 1.32859 0.00000 0.00283 -0.00018 0.00265 1.33124 D57 -2.94042 0.00000 0.00315 -0.00020 0.00295 -2.93747 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.021223 0.001800 NO RMS Displacement 0.006600 0.001200 NO Predicted change in Energy=-2.013878D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094699 -0.009774 0.054097 2 6 0 0.068454 -0.047674 1.572744 3 1 0 1.127671 -0.055752 1.837701 4 1 0 -0.383371 0.824530 2.051111 5 1 0 -0.387381 -0.941242 2.005832 6 6 0 -1.517111 -0.008578 -0.474888 7 6 0 -2.640987 0.015218 0.353124 8 6 0 -3.924873 0.022829 -0.179524 9 6 0 -4.138945 0.005061 -1.558907 10 6 0 -3.017217 -0.017717 -2.388856 11 6 0 -1.733964 -0.025498 -1.854069 12 1 0 -0.881505 -0.043886 -2.525991 13 1 0 -3.133704 -0.026430 -3.465189 14 6 0 -5.569528 0.004785 -2.077733 15 6 0 -5.718809 0.050918 -3.594200 16 1 0 -6.779413 0.043749 -3.847148 17 1 0 -5.270266 0.955015 -4.012765 18 1 0 -5.251975 -0.815718 -4.070469 19 8 0 -6.308585 -1.102786 -1.530771 20 1 0 -5.809740 -1.910549 -1.703561 21 1 0 -6.080016 0.876970 -1.658651 22 1 0 -4.780304 0.033819 0.486517 23 1 0 -2.522483 0.030314 1.429176 24 1 0 0.432036 -0.865262 -0.382942 25 1 0 0.417455 0.876601 -0.336973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527856 0.000000 3 H 2.162763 1.091883 0.000000 4 H 2.183451 1.092576 1.761729 0.000000 5 H 2.182330 1.092619 1.762880 1.766358 0.000000 6 C 1.517591 2.590047 3.513568 2.891385 2.880993 7 C 2.563908 2.971952 4.051147 2.938533 2.953811 8 C 3.837431 4.361431 5.440917 4.261537 4.268379 9 C 4.354070 5.245210 6.267208 5.273338 5.260901 10 C 3.809094 5.021607 5.919909 5.230663 5.204058 11 C 2.515658 3.871983 4.671085 4.218659 4.189357 12 H 2.697607 4.207383 4.804034 4.685312 4.646163 13 H 4.649861 5.969509 6.803001 6.222382 6.189608 14 C 5.875259 6.716813 7.758013 6.679488 6.665217 15 C 6.704056 7.758830 8.740207 7.806082 7.795438 16 H 7.740024 8.733663 9.739065 8.735470 8.722709 17 H 6.652570 7.791357 8.728299 7.789055 7.978839 18 H 6.652750 7.793761 8.728339 7.991712 7.784694 19 O 6.505296 7.170196 8.230480 7.186974 6.898864 20 H 6.274074 6.982668 8.006778 7.143089 6.640869 21 H 6.288389 7.007180 8.065060 6.798298 7.010023 22 H 4.705718 4.969607 6.061179 4.733519 4.749404 23 H 2.790445 2.596084 3.673953 2.365034 2.415598 24 H 1.095588 2.150663 2.463833 3.073256 2.526551 25 H 1.095855 2.150141 2.470404 2.519321 3.072630 6 7 8 9 10 6 C 0.000000 7 C 1.396162 0.000000 8 C 2.426014 1.390013 0.000000 9 C 2.837129 2.428960 1.396008 0.000000 10 C 2.431805 2.767867 2.388855 1.395568 0.000000 11 C 1.396228 2.386640 2.757991 2.423218 1.390250 12 H 2.147619 3.374696 3.843494 3.398318 2.140270 13 H 3.399352 3.850198 3.379936 2.155322 1.082653 14 C 4.357910 3.805986 2.511655 1.521758 2.571302 15 C 5.233347 5.005560 3.857331 2.576915 2.959082 16 H 6.250336 5.896581 4.647612 3.494226 4.035407 17 H 5.247025 5.182405 4.168068 2.864214 2.942706 18 H 5.246798 5.203449 4.195689 2.867134 2.908397 19 O 5.026969 4.272034 2.962256 2.436279 3.570265 20 H 4.853226 4.240228 3.100542 2.545986 3.442474 21 H 4.796415 4.076368 2.749912 2.130242 3.273286 22 H 3.402136 2.143553 1.084203 2.143811 3.373263 23 H 2.153542 1.082663 2.134167 3.397385 3.850251 24 H 2.131087 3.280321 4.451150 4.799398 4.079138 25 H 2.131925 3.251505 4.428265 4.797237 4.099634 11 12 13 14 15 11 C 0.000000 12 H 1.085590 0.000000 13 H 2.134240 2.440245 0.000000 14 C 3.842198 4.709656 2.803435 0.000000 15 C 4.348894 4.954752 2.589477 1.524495 0.000000 16 H 5.425284 6.044705 3.666335 2.143868 1.090374 17 H 4.257559 4.740203 2.414119 2.176429 1.092601 18 H 4.232407 4.699164 2.340173 2.178316 1.093537 19 O 4.710863 5.618268 3.870451 1.439475 2.436516 20 H 4.493108 5.333697 3.716774 1.966268 2.725828 21 H 4.443062 5.350212 3.572179 1.094045 2.135224 22 H 3.842141 4.927665 4.281461 2.683113 4.187283 23 H 3.377066 4.282717 4.932709 4.645809 5.954093 24 H 2.749723 2.644373 4.787315 6.296671 6.998889 25 H 2.782799 2.706731 4.817876 6.295575 6.996071 16 17 18 19 20 16 H 0.000000 17 H 1.770694 0.000000 18 H 1.766811 1.771767 0.000000 19 O 2.627132 3.387174 2.765664 0.000000 20 H 3.058513 3.719531 2.666835 0.964978 0.000000 21 H 2.443958 2.490710 3.060671 1.997006 2.800951 22 H 4.772545 4.618680 4.659432 2.774341 3.104312 23 H 6.779471 6.166045 6.197740 4.937588 4.938325 24 H 8.051833 7.000377 6.775565 6.841776 6.465016 25 H 8.050458 6.772575 6.996097 7.112155 6.957998 21 22 23 24 25 21 H 0.000000 22 H 2.646110 0.000000 23 H 4.786182 2.446707 0.000000 24 H 6.860730 5.360298 3.579806 0.000000 25 H 6.630532 5.329645 3.532523 1.742530 0.000000 Stoichiometry C10H14O Framework group C1[X(C10H14O)] Deg. of freedom 69 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 -3.215415 0.577076 0.130711 2 6 0 -4.122520 -0.647909 0.026225 3 1 0 -5.168426 -0.352060 0.129961 4 1 0 -4.017003 -1.149631 -0.938587 5 1 0 -3.906487 -1.378528 0.809387 6 6 0 -1.722795 0.326572 0.019294 7 6 0 -1.174966 -0.934482 -0.223385 8 6 0 0.199900 -1.112372 -0.324551 9 6 0 1.083045 -0.040158 -0.185812 10 6 0 0.537998 1.221646 0.055816 11 6 0 -0.837396 1.397366 0.156850 12 1 0 -1.230707 2.391383 0.345907 13 1 0 1.183334 2.084074 0.164899 14 6 0 2.577633 -0.303620 -0.297807 15 6 0 3.471295 0.927599 -0.200061 16 1 0 4.513046 0.618490 -0.290175 17 1 0 3.253693 1.643762 -0.996011 18 1 0 3.351525 1.435786 0.760785 19 8 0 2.990167 -1.303990 0.651489 20 1 0 2.686470 -1.030893 1.525771 21 1 0 2.763669 -0.783610 -1.263175 22 1 0 0.599099 -2.103937 -0.506028 23 1 0 -1.822200 -1.794711 -0.338505 24 1 0 -3.407154 1.082986 1.083393 25 1 0 -3.500868 1.298498 -0.643217 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0293637 0.5369264 0.4735574 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 403 symmetry adapted cartesian basis functions of A symmetry. There are 381 symmetry adapted basis functions of A symmetry. 381 basis functions, 574 primitive gaussians, 403 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 588.7841122364 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 381 RedAO= T EigKep= 1.01D-06 NBF= 381 NBsUse= 380 1.00D-06 EigRej= 7.07D-07 NBFU= 380 Initial guess from the checkpoint file: "/scratch/webmo-13362/402261/Gau-17395.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000867 -0.000018 0.000073 Ang= 0.10 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -464.863937059 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0044 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 0.000002861 -0.000004601 -0.000000641 2 6 -0.000000299 -0.000008399 0.000002551 3 1 0.000000168 -0.000004852 0.000001274 4 1 0.000001393 -0.000009861 0.000003249 5 1 0.000000191 -0.000009412 -0.000006569 6 6 0.000000929 -0.000001577 -0.000000676 7 6 -0.000003684 -0.000004510 -0.000000420 8 6 0.000004693 -0.000002481 0.000006918 9 6 -0.000009164 0.000004356 -0.000001981 10 6 -0.000002642 0.000008609 -0.000000728 11 6 0.000003869 0.000002947 0.000000150 12 1 -0.000001327 0.000007009 -0.000000461 13 1 -0.000000391 0.000008693 0.000000625 14 6 0.000010469 -0.000000641 -0.000001114 15 6 0.000002940 0.000004517 0.000006926 16 1 -0.000000896 0.000008787 0.000000733 17 1 -0.000003160 0.000011475 0.000000011 18 1 -0.000000023 0.000010573 -0.000005355 19 8 -0.000001690 -0.000011348 0.000000772 20 1 -0.000000006 0.000001172 -0.000007209 21 1 -0.000001946 0.000000883 0.000002653 22 1 -0.000000885 -0.000011187 0.000000189 23 1 -0.000000069 -0.000011159 0.000000320 24 1 0.000000459 0.000005960 -0.000006111 25 1 -0.000001790 0.000005046 0.000004895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011475 RMS 0.000005098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009581 RMS 0.000001886 Search for a local minimum. Step number 18 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 DE= -9.79D-07 DEPred=-2.01D-07 R= 4.86D+00 Trust test= 4.86D+00 RLast= 3.45D-02 DXMaxT set to 8.35D-01 ITU= 0 -1 1 1 1 0 1 1 0 1 1 0 0 1 1 1 1 0 Eigenvalues --- 0.00021 0.00215 0.00227 0.00242 0.00283 Eigenvalues --- 0.01098 0.01156 0.01737 0.01765 0.01765 Eigenvalues --- 0.01768 0.01783 0.01814 0.01860 0.03487 Eigenvalues --- 0.03837 0.04727 0.05300 0.05321 0.05493 Eigenvalues --- 0.05568 0.05795 0.08445 0.09905 0.13180 Eigenvalues --- 0.13754 0.14858 0.15868 0.15970 0.15995 Eigenvalues --- 0.16003 0.16006 0.16023 0.16083 0.16189 Eigenvalues --- 0.16802 0.19774 0.19986 0.21948 0.22904 Eigenvalues --- 0.23263 0.23560 0.24917 0.26522 0.28379 Eigenvalues --- 0.28510 0.29530 0.32143 0.33678 0.34356 Eigenvalues --- 0.34697 0.34786 0.34810 0.34813 0.34813 Eigenvalues --- 0.34815 0.34822 0.34849 0.34914 0.34940 Eigenvalues --- 0.35105 0.37468 0.38227 0.38931 0.40382 Eigenvalues --- 0.41771 0.42278 0.46158 0.50884 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.40197110D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.91336 0.11688 0.00087 -0.02631 -0.00479 Iteration 1 RMS(Cart)= 0.00054965 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88723 0.00000 0.00000 0.00002 0.00001 2.88724 R2 2.86783 0.00000 0.00000 0.00001 0.00001 2.86784 R3 2.07036 0.00000 0.00000 -0.00002 -0.00001 2.07035 R4 2.07087 0.00000 0.00000 0.00000 0.00000 2.07087 R5 2.06336 0.00000 0.00000 0.00000 0.00000 2.06336 R6 2.06467 0.00000 0.00000 -0.00001 -0.00001 2.06466 R7 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R8 2.63836 0.00000 0.00000 0.00001 0.00001 2.63838 R9 2.63849 0.00000 0.00000 -0.00001 -0.00001 2.63848 R10 2.62674 0.00000 0.00000 -0.00002 -0.00001 2.62673 R11 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R12 2.63807 0.00000 0.00000 0.00001 0.00001 2.63809 R13 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R14 2.63724 0.00000 0.00000 -0.00001 -0.00001 2.63723 R15 2.87571 -0.00001 0.00000 -0.00001 -0.00001 2.87570 R16 2.62719 0.00000 0.00000 0.00002 0.00002 2.62721 R17 2.04592 0.00000 0.00000 0.00000 0.00000 2.04592 R18 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R19 2.88088 0.00000 0.00000 0.00001 0.00001 2.88089 R20 2.72021 0.00001 0.00000 0.00000 0.00000 2.72022 R21 2.06745 0.00000 0.00000 0.00001 0.00000 2.06745 R22 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R23 2.06472 0.00000 0.00000 0.00000 0.00000 2.06472 R24 2.06649 0.00000 0.00000 0.00000 0.00000 2.06648 R25 1.82354 0.00000 0.00000 -0.00001 0.00000 1.82354 A1 2.03373 0.00000 0.00001 -0.00003 -0.00002 2.03371 A2 1.90265 0.00000 0.00000 0.00002 0.00002 1.90266 A3 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A4 1.88830 0.00000 0.00000 0.00000 0.00000 1.88830 A5 1.88916 0.00000 0.00000 0.00001 0.00001 1.88917 A6 1.83852 0.00000 0.00000 0.00001 0.00001 1.83853 A7 1.92301 0.00000 0.00000 0.00001 0.00001 1.92302 A8 1.95113 0.00000 0.00000 0.00000 0.00000 1.95113 A9 1.94951 0.00000 0.00000 -0.00003 -0.00003 1.94948 A10 1.87636 0.00000 0.00000 -0.00001 -0.00001 1.87635 A11 1.87809 0.00000 0.00000 0.00002 0.00002 1.87811 A12 1.88262 0.00000 0.00000 0.00001 0.00001 1.88263 A13 2.15050 0.00000 0.00000 -0.00001 -0.00001 2.15050 A14 2.08274 0.00000 0.00000 0.00001 0.00001 2.08275 A15 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 A16 2.11338 0.00000 0.00000 0.00000 0.00000 2.11338 A17 2.09621 0.00000 0.00000 -0.00001 -0.00001 2.09620 A18 2.07359 0.00000 0.00000 0.00000 0.00001 2.07360 A19 2.11788 0.00000 0.00000 0.00000 0.00000 2.11788 A20 2.08680 0.00000 0.00000 0.00001 0.00001 2.08681 A21 2.07846 0.00000 0.00000 -0.00001 -0.00001 2.07845 A22 2.05395 0.00000 0.00000 0.00000 0.00000 2.05395 A23 2.07264 0.00000 0.00000 -0.00001 -0.00001 2.07263 A24 2.15659 0.00000 0.00000 0.00001 0.00001 2.15660 A25 2.10976 0.00000 0.00000 0.00000 0.00000 2.10976 A26 2.10004 0.00000 0.00000 0.00001 0.00001 2.10005 A27 2.07338 0.00000 0.00000 -0.00001 -0.00001 2.07338 A28 2.12148 0.00000 0.00000 0.00000 0.00000 2.12147 A29 2.08247 0.00000 0.00000 0.00001 0.00001 2.08248 A30 2.07924 0.00000 0.00000 -0.00001 -0.00001 2.07923 A31 2.01661 0.00000 -0.00001 0.00001 0.00000 2.01661 A32 1.93184 0.00000 0.00000 0.00002 0.00002 1.93186 A33 1.88379 0.00000 0.00000 -0.00003 -0.00003 1.88376 A34 1.92941 0.00000 0.00000 0.00003 0.00003 1.92944 A35 1.88728 0.00000 0.00001 -0.00003 -0.00002 1.88726 A36 1.80111 0.00000 0.00000 0.00000 0.00000 1.80110 A37 1.90266 0.00000 0.00000 -0.00001 -0.00001 1.90265 A38 1.94541 0.00001 0.00000 0.00001 0.00000 1.94541 A39 1.94706 0.00000 0.00000 0.00002 0.00001 1.94708 A40 1.89219 0.00000 0.00001 -0.00002 -0.00001 1.89218 A41 1.88494 0.00000 0.00000 -0.00001 -0.00001 1.88493 A42 1.88986 0.00000 0.00000 0.00002 0.00001 1.88987 A43 1.88664 0.00000 0.00000 0.00001 0.00001 1.88665 D1 3.13132 0.00000 0.00003 -0.00019 -0.00016 3.13117 D2 -1.06655 0.00000 0.00003 -0.00020 -0.00017 -1.06672 D3 1.04489 0.00000 0.00003 -0.00021 -0.00017 1.04472 D4 0.98885 0.00000 0.00003 -0.00018 -0.00015 0.98870 D5 3.07416 0.00000 0.00003 -0.00019 -0.00016 3.07400 D6 -1.09758 0.00000 0.00003 -0.00020 -0.00017 -1.09775 D7 -1.00903 0.00000 0.00003 -0.00020 -0.00017 -1.00920 D8 1.07628 0.00000 0.00003 -0.00021 -0.00018 1.07610 D9 -3.09546 0.00000 0.00003 -0.00022 -0.00019 -3.09564 D10 0.04719 0.00000 -0.00002 0.00119 0.00117 0.04837 D11 -3.09991 0.00000 0.00000 0.00115 0.00115 -3.09876 D12 2.19711 0.00000 -0.00002 0.00119 0.00118 2.19829 D13 -0.94999 0.00000 0.00000 0.00116 0.00115 -0.94884 D14 -2.10213 0.00000 -0.00002 0.00121 0.00119 -2.10094 D15 1.03395 0.00000 -0.00001 0.00117 0.00117 1.03511 D16 3.13526 0.00000 0.00001 -0.00010 -0.00009 3.13516 D17 -0.00398 0.00000 0.00001 -0.00009 -0.00008 -0.00406 D18 -0.00092 0.00000 0.00000 -0.00007 -0.00007 -0.00099 D19 -3.14016 0.00000 0.00000 -0.00005 -0.00006 -3.14021 D20 -3.13530 0.00000 -0.00002 0.00009 0.00007 -3.13522 D21 0.00491 0.00000 -0.00001 0.00011 0.00010 0.00501 D22 0.00110 0.00000 -0.00001 0.00006 0.00005 0.00115 D23 3.14130 0.00000 0.00000 0.00008 0.00008 3.14138 D24 0.00164 0.00000 0.00001 0.00003 0.00004 0.00168 D25 3.13354 0.00000 0.00000 -0.00003 -0.00003 3.13351 D26 3.14091 0.00000 0.00001 0.00001 0.00002 3.14093 D27 -0.01038 0.00000 0.00000 -0.00005 -0.00004 -0.01042 D28 -0.00241 0.00000 -0.00001 0.00003 0.00002 -0.00239 D29 3.13420 0.00000 -0.00004 -0.00006 -0.00010 3.13411 D30 -3.13436 0.00000 0.00000 0.00009 0.00008 -3.13427 D31 0.00226 0.00000 -0.00003 0.00000 -0.00003 0.00223 D32 0.00257 0.00000 0.00000 -0.00004 -0.00004 0.00253 D33 -3.13556 0.00000 0.00000 -0.00006 -0.00006 -3.13561 D34 -3.13378 0.00000 0.00003 0.00005 0.00008 -3.13370 D35 0.01127 0.00000 0.00003 0.00003 0.00007 0.01134 D36 3.09354 0.00000 -0.00006 -0.00011 -0.00017 3.09337 D37 -0.98001 0.00000 -0.00007 -0.00004 -0.00011 -0.98012 D38 0.97915 0.00000 -0.00007 -0.00005 -0.00012 0.97903 D39 -0.05334 0.00000 -0.00009 -0.00020 -0.00029 -0.05363 D40 2.15630 0.00000 -0.00010 -0.00013 -0.00023 2.15606 D41 -2.16773 0.00000 -0.00010 -0.00014 -0.00024 -2.16797 D42 -0.00199 0.00000 0.00001 0.00000 0.00000 -0.00198 D43 3.14099 0.00000 0.00000 -0.00002 -0.00002 3.14097 D44 3.13619 0.00000 0.00001 0.00002 0.00002 3.13622 D45 -0.00401 0.00000 0.00000 0.00000 -0.00001 -0.00402 D46 3.13887 0.00000 -0.00001 0.00021 0.00020 3.13907 D47 -1.05624 0.00000 0.00000 0.00018 0.00018 -1.05607 D48 1.05877 0.00000 -0.00001 0.00022 0.00021 1.05897 D49 0.92801 0.00000 -0.00001 0.00015 0.00014 0.92815 D50 3.01608 0.00000 0.00001 0.00012 0.00012 3.01620 D51 -1.15210 0.00000 0.00000 0.00016 0.00016 -1.15194 D52 -1.03181 0.00000 -0.00001 0.00015 0.00014 -1.03167 D53 1.05627 0.00000 0.00000 0.00012 0.00012 1.05639 D54 -3.11191 0.00000 -0.00001 0.00016 0.00015 -3.11176 D55 -0.92596 0.00000 0.00009 -0.00008 0.00002 -0.92594 D56 1.33124 0.00000 0.00008 -0.00002 0.00006 1.33130 D57 -2.93747 0.00000 0.00009 -0.00004 0.00005 -2.93742 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002110 0.001800 NO RMS Displacement 0.000550 0.001200 YES Predicted change in Energy=-1.053643D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094694 -0.009298 0.054103 2 6 0 0.068423 -0.048315 1.572733 3 1 0 1.127631 -0.056329 1.837728 4 1 0 -0.383626 0.823414 2.051749 5 1 0 -0.387225 -0.942327 2.005098 6 6 0 -1.517105 -0.008271 -0.474902 7 6 0 -2.640990 0.015793 0.353104 8 6 0 -3.924867 0.023345 -0.179549 9 6 0 -4.138935 0.005204 -1.558934 10 6 0 -3.017211 -0.017909 -2.388870 11 6 0 -1.733952 -0.025606 -1.854074 12 1 0 -0.881498 -0.044283 -2.525995 13 1 0 -3.133691 -0.026969 -3.465202 14 6 0 -5.569516 0.004754 -2.077751 15 6 0 -5.718811 0.050709 -3.594228 16 1 0 -6.779422 0.043625 -3.847151 17 1 0 -5.270190 0.954711 -4.012917 18 1 0 -5.252094 -0.816040 -4.070402 19 8 0 -6.308523 -1.102767 -1.530616 20 1 0 -5.809637 -1.910534 -1.703257 21 1 0 -6.080031 0.876980 -1.658783 22 1 0 -4.780307 0.034521 0.486481 23 1 0 -2.522484 0.031162 1.429152 24 1 0 0.432391 -0.864224 -0.383596 25 1 0 0.417104 0.877597 -0.336256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527863 0.000000 3 H 2.162777 1.091883 0.000000 4 H 2.183457 1.092573 1.761718 0.000000 5 H 2.182316 1.092617 1.762894 1.766361 0.000000 6 C 1.517597 2.590040 3.513572 2.891443 2.880883 7 C 2.563914 2.971956 4.051149 2.938255 2.954071 8 C 3.837432 4.361420 5.440908 4.261360 4.268502 9 C 4.354077 5.245194 6.267201 5.273410 5.260748 10 C 3.809107 5.021589 5.919908 5.230936 5.203684 11 C 2.515666 3.871961 4.671081 4.218966 4.188946 12 H 2.697626 4.207366 4.804041 4.685778 4.645599 13 H 4.649873 5.969487 6.802998 6.222762 6.189115 14 C 5.875260 6.716785 7.757994 6.679554 6.665040 15 C 6.704074 7.758825 8.740215 7.806301 7.795151 16 H 7.740037 8.733646 9.739062 8.735635 8.722448 17 H 6.652498 7.791427 8.728365 7.789475 7.978634 18 H 6.652906 7.793733 8.728347 7.991905 7.784254 19 O 6.505281 7.169943 8.230258 7.186649 6.898462 20 H 6.274041 6.982231 8.006393 7.142559 6.640171 21 H 6.288381 7.007307 8.065175 6.798526 7.010131 22 H 4.705724 4.969606 6.061175 4.733204 4.749694 23 H 2.790441 2.596099 3.673952 2.364319 2.416345 24 H 1.095581 2.150675 2.463804 3.073258 2.526605 25 H 1.095855 2.150146 2.470480 2.519261 3.072622 6 7 8 9 10 6 C 0.000000 7 C 1.396170 0.000000 8 C 2.426015 1.390006 0.000000 9 C 2.837129 2.428959 1.396015 0.000000 10 C 2.431807 2.767869 2.388857 1.395561 0.000000 11 C 1.396224 2.386643 2.757995 2.423220 1.390258 12 H 2.147621 3.374704 3.843498 3.398316 2.140274 13 H 3.399352 3.850201 3.379942 2.155321 1.082655 14 C 4.357904 3.805975 2.511650 1.521754 2.571297 15 C 5.233355 5.005560 3.857333 2.576917 2.959094 16 H 6.250339 5.896570 4.647602 3.494222 4.035419 17 H 5.246955 5.182316 4.167979 2.864146 2.942691 18 H 5.246929 5.203578 4.195812 2.867235 2.908482 19 O 5.026942 4.272046 2.962318 2.436291 3.570189 20 H 4.853174 4.240245 3.100635 2.546003 3.442345 21 H 4.796409 4.076314 2.749829 2.130215 3.273334 22 H 3.402143 2.143552 1.084204 2.143815 3.373262 23 H 2.153547 1.082663 2.134164 3.397388 3.850254 24 H 2.131086 3.280675 4.451417 4.799411 4.078864 25 H 2.131935 3.251132 4.427980 4.797239 4.099960 11 12 13 14 15 11 C 0.000000 12 H 1.085590 0.000000 13 H 2.134245 2.440243 0.000000 14 C 3.842200 4.709654 2.803439 0.000000 15 C 4.348914 4.954770 2.589503 1.524501 0.000000 16 H 5.425303 6.044725 3.666364 2.143866 1.090375 17 H 4.257534 4.740206 2.414191 2.176438 1.092603 18 H 4.232519 4.699247 2.340200 2.178329 1.093536 19 O 4.710796 5.618164 3.870339 1.439476 2.436546 20 H 4.492984 5.333512 3.716579 1.966274 2.725893 21 H 4.443107 5.350283 3.572281 1.094046 2.135216 22 H 3.842146 4.927670 4.281463 2.683100 4.187271 23 H 3.377067 4.282723 4.932713 4.645801 5.954094 24 H 2.749296 2.643573 4.786881 6.296680 6.998753 25 H 2.783270 2.707616 4.818370 6.295576 6.996254 16 17 18 19 20 16 H 0.000000 17 H 1.770688 0.000000 18 H 1.766804 1.771776 0.000000 19 O 2.627222 3.387206 2.765640 0.000000 20 H 3.058677 3.719565 2.666861 0.964976 0.000000 21 H 2.443887 2.490748 3.060670 1.997007 2.800951 22 H 4.772517 4.618584 4.659531 2.774447 3.104467 23 H 6.779458 6.165950 6.197872 4.937623 4.938375 24 H 8.051749 6.999995 6.775562 6.841965 6.465229 25 H 8.050583 6.772673 6.996575 7.112130 6.958065 21 22 23 24 25 21 H 0.000000 22 H 2.645975 0.000000 23 H 4.786115 2.446713 0.000000 24 H 6.860724 5.360690 3.580371 0.000000 25 H 6.630373 5.329235 3.531896 1.742531 0.000000 Stoichiometry C10H14O Framework group C1[X(C10H14O)] Deg. of freedom 69 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 -3.215435 0.577149 0.130248 2 6 0 -4.122446 -0.648019 0.026985 3 1 0 -5.168366 -0.352188 0.130628 4 1 0 -4.017046 -1.150573 -0.937404 5 1 0 -3.906184 -1.377916 0.810754 6 6 0 -1.722797 0.326627 0.019019 7 6 0 -1.174971 -0.934410 -0.223804 8 6 0 0.199891 -1.112310 -0.324898 9 6 0 1.083053 -0.040133 -0.185897 10 6 0 0.538019 1.221629 0.055938 11 6 0 -0.837388 1.397367 0.156877 12 1 0 -1.230683 2.391354 0.346124 13 1 0 1.183365 2.084019 0.165279 14 6 0 2.577643 -0.303639 -0.297701 15 6 0 3.471329 0.927564 -0.199902 16 1 0 4.513071 0.618435 -0.290079 17 1 0 3.253724 1.643780 -0.995806 18 1 0 3.351622 1.435689 0.760982 19 8 0 2.990047 -1.304032 0.651629 20 1 0 2.686242 -1.030958 1.525879 21 1 0 2.763755 -0.783633 -1.263054 22 1 0 0.599094 -2.103859 -0.506463 23 1 0 -1.822219 -1.794605 -0.339107 24 1 0 -3.407165 1.083973 1.082438 25 1 0 -3.500969 1.297788 -0.644380 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0292427 0.5369311 0.4735639 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 403 symmetry adapted cartesian basis functions of A symmetry. There are 381 symmetry adapted basis functions of A symmetry. 381 basis functions, 574 primitive gaussians, 403 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 588.7838726061 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 381 RedAO= T EigKep= 1.01D-06 NBF= 381 NBsUse= 380 1.00D-06 EigRej= 7.07D-07 NBFU= 380 Initial guess from the checkpoint file: "/scratch/webmo-13362/402261/Gau-17395.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000022 0.000001 0.000002 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) = -464.863937122 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.0044 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 -0.000001737 -0.000003658 0.000001698 2 6 0.000000465 -0.000007924 -0.000000427 3 1 0.000000158 -0.000004961 0.000000732 4 1 0.000001829 -0.000009771 0.000003954 5 1 -0.000000890 -0.000009577 -0.000005730 6 6 0.000001435 -0.000007490 0.000002286 7 6 0.000001815 0.000001030 -0.000000891 8 6 0.000001379 -0.000005437 0.000002341 9 6 -0.000009728 -0.000005387 0.000003298 10 6 0.000003273 0.000010685 -0.000001102 11 6 -0.000000749 0.000003492 -0.000002553 12 1 -0.000000963 0.000007673 0.000000361 13 1 -0.000000922 0.000008808 0.000001257 14 6 0.000010289 0.000009686 -0.000001699 15 6 -0.000001847 0.000002859 0.000009605 16 1 -0.000000820 0.000007514 0.000000107 17 1 -0.000002595 0.000010321 0.000001418 18 1 0.000001937 0.000010668 -0.000005245 19 8 -0.000000854 -0.000008620 -0.000002032 20 1 0.000001460 0.000000033 -0.000008084 21 1 -0.000003163 -0.000000333 0.000002272 22 1 0.000000189 -0.000009642 0.000000126 23 1 -0.000000480 -0.000011835 -0.000000024 24 1 0.000001050 0.000005218 -0.000006440 25 1 -0.000000529 0.000006649 0.000004772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011835 RMS 0.000005201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005804 RMS 0.000001526 Search for a local minimum. Step number 19 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 DE= -6.30D-08 DEPred=-1.05D-08 R= 5.98D+00 Trust test= 5.98D+00 RLast= 3.00D-03 DXMaxT set to 8.35D-01 ITU= 0 0 -1 1 1 1 0 1 1 0 1 1 0 0 1 1 1 1 0 Eigenvalues --- 0.00012 0.00036 0.00231 0.00250 0.00307 Eigenvalues --- 0.01152 0.01292 0.01720 0.01746 0.01765 Eigenvalues --- 0.01768 0.01784 0.01856 0.01962 0.03486 Eigenvalues --- 0.04314 0.05059 0.05301 0.05474 0.05547 Eigenvalues --- 0.05667 0.05873 0.08545 0.09898 0.13194 Eigenvalues --- 0.13812 0.14826 0.15852 0.15913 0.15981 Eigenvalues --- 0.16003 0.16010 0.16030 0.16086 0.16230 Eigenvalues --- 0.16855 0.19775 0.20214 0.21967 0.22930 Eigenvalues --- 0.23303 0.23827 0.25100 0.26664 0.28419 Eigenvalues --- 0.28594 0.30026 0.32125 0.33628 0.34401 Eigenvalues --- 0.34692 0.34754 0.34802 0.34813 0.34813 Eigenvalues --- 0.34819 0.34842 0.34862 0.34946 0.35005 Eigenvalues --- 0.35097 0.37517 0.38223 0.39003 0.41625 Eigenvalues --- 0.42192 0.42300 0.46340 0.50967 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.41061029D-09. DidBck=F Rises=F RFO-DIIS coefs: 5.86179 -4.90358 0.08012 -0.00660 -0.03173 Iteration 1 RMS(Cart)= 0.00637800 RMS(Int)= 0.00002062 Iteration 2 RMS(Cart)= 0.00003163 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88724 0.00000 0.00007 0.00005 0.00012 2.88736 R2 2.86784 0.00000 0.00006 0.00004 0.00009 2.86793 R3 2.07035 0.00000 -0.00007 -0.00008 -0.00015 2.07020 R4 2.07087 0.00000 0.00001 0.00004 0.00005 2.07092 R5 2.06336 0.00000 0.00000 0.00000 0.00000 2.06336 R6 2.06466 0.00000 -0.00003 -0.00004 -0.00006 2.06460 R7 2.06475 0.00000 -0.00001 0.00000 -0.00001 2.06474 R8 2.63838 0.00000 0.00008 0.00004 0.00012 2.63850 R9 2.63848 0.00000 -0.00005 -0.00005 -0.00009 2.63839 R10 2.62673 0.00000 -0.00007 -0.00006 -0.00013 2.62660 R11 2.04594 0.00000 0.00000 0.00000 0.00001 2.04594 R12 2.63809 0.00000 0.00007 0.00004 0.00011 2.63819 R13 2.04885 0.00000 0.00002 0.00001 0.00002 2.04887 R14 2.63723 0.00000 -0.00007 -0.00005 -0.00012 2.63711 R15 2.87570 0.00000 -0.00003 -0.00006 -0.00009 2.87561 R16 2.62721 0.00000 0.00008 0.00005 0.00013 2.62734 R17 2.04592 0.00000 0.00001 0.00001 0.00002 2.04594 R18 2.05147 0.00000 0.00000 -0.00001 0.00000 2.05146 R19 2.88089 0.00000 0.00006 -0.00002 0.00004 2.88093 R20 2.72022 0.00001 -0.00001 0.00000 -0.00001 2.72020 R21 2.06745 0.00000 0.00001 0.00002 0.00003 2.06747 R22 2.06051 0.00000 0.00001 0.00002 0.00003 2.06053 R23 2.06472 0.00000 0.00001 0.00000 0.00001 2.06473 R24 2.06648 0.00000 -0.00002 -0.00001 -0.00002 2.06646 R25 1.82354 0.00000 -0.00002 -0.00001 -0.00003 1.82351 A1 2.03371 0.00000 -0.00010 -0.00011 -0.00022 2.03349 A2 1.90266 0.00000 0.00007 0.00010 0.00017 1.90284 A3 1.90167 0.00000 -0.00001 -0.00004 -0.00006 1.90161 A4 1.88830 0.00000 -0.00001 -0.00004 -0.00005 1.88824 A5 1.88917 0.00000 0.00003 0.00008 0.00011 1.88927 A6 1.83853 0.00000 0.00005 0.00003 0.00007 1.83860 A7 1.92302 0.00000 0.00004 0.00005 0.00010 1.92311 A8 1.95113 0.00000 0.00001 0.00005 0.00006 1.95119 A9 1.94948 0.00000 -0.00014 -0.00019 -0.00033 1.94915 A10 1.87635 0.00000 -0.00007 -0.00012 -0.00019 1.87615 A11 1.87811 0.00000 0.00011 0.00017 0.00028 1.87840 A12 1.88263 0.00000 0.00005 0.00004 0.00009 1.88272 A13 2.15050 0.00000 -0.00005 -0.00005 -0.00010 2.15039 A14 2.08275 0.00000 0.00004 0.00006 0.00010 2.08285 A15 2.04992 0.00000 0.00001 -0.00001 0.00000 2.04992 A16 2.11338 0.00000 0.00000 0.00001 0.00001 2.11339 A17 2.09620 0.00000 -0.00003 -0.00003 -0.00005 2.09615 A18 2.07360 0.00000 0.00003 0.00001 0.00004 2.07364 A19 2.11788 0.00000 0.00000 0.00000 -0.00001 2.11788 A20 2.08681 0.00000 0.00003 0.00003 0.00006 2.08687 A21 2.07845 0.00000 -0.00003 -0.00003 -0.00006 2.07839 A22 2.05395 0.00000 0.00002 -0.00001 0.00001 2.05396 A23 2.07263 0.00000 -0.00006 -0.00001 -0.00007 2.07256 A24 2.15660 0.00000 0.00004 0.00001 0.00005 2.15665 A25 2.10976 0.00000 0.00000 0.00001 0.00001 2.10977 A26 2.10005 0.00000 0.00003 0.00000 0.00003 2.10008 A27 2.07338 0.00000 -0.00003 -0.00001 -0.00004 2.07334 A28 2.12147 0.00000 -0.00001 -0.00001 -0.00002 2.12145 A29 2.08248 0.00000 0.00005 0.00003 0.00008 2.08255 A30 2.07923 0.00000 -0.00004 -0.00002 -0.00005 2.07918 A31 2.01661 0.00000 -0.00002 0.00002 0.00001 2.01662 A32 1.93186 0.00000 0.00009 0.00000 0.00009 1.93195 A33 1.88376 0.00000 -0.00016 0.00002 -0.00015 1.88361 A34 1.92944 0.00000 0.00015 -0.00001 0.00014 1.92959 A35 1.88726 0.00000 -0.00008 -0.00005 -0.00013 1.88713 A36 1.80110 0.00000 0.00000 0.00002 0.00002 1.80113 A37 1.90265 0.00000 -0.00004 0.00001 -0.00003 1.90263 A38 1.94541 0.00000 0.00000 -0.00002 -0.00002 1.94539 A39 1.94708 0.00000 0.00006 0.00007 0.00012 1.94720 A40 1.89218 0.00000 -0.00003 -0.00005 -0.00009 1.89209 A41 1.88493 0.00000 -0.00006 -0.00004 -0.00010 1.88483 A42 1.88987 0.00000 0.00008 0.00003 0.00011 1.88998 A43 1.88665 0.00000 0.00005 0.00001 0.00006 1.88671 D1 3.13117 0.00000 -0.00078 -0.00190 -0.00269 3.12848 D2 -1.06672 0.00000 -0.00083 -0.00200 -0.00283 -1.06955 D3 1.04472 0.00000 -0.00086 -0.00204 -0.00290 1.04182 D4 0.98870 0.00000 -0.00075 -0.00185 -0.00260 0.98610 D5 3.07400 0.00000 -0.00080 -0.00194 -0.00274 3.07126 D6 -1.09775 0.00000 -0.00083 -0.00198 -0.00281 -1.10056 D7 -1.00920 0.00000 -0.00084 -0.00191 -0.00275 -1.01195 D8 1.07610 0.00000 -0.00089 -0.00201 -0.00289 1.07321 D9 -3.09564 0.00000 -0.00091 -0.00205 -0.00296 -3.09861 D10 0.04837 0.00000 0.00586 0.00855 0.01441 0.06278 D11 -3.09876 0.00000 0.00574 0.00778 0.01352 -3.08524 D12 2.19829 0.00000 0.00587 0.00858 0.01444 2.21273 D13 -0.94884 0.00000 0.00575 0.00780 0.01355 -0.93529 D14 -2.10094 0.00000 0.00593 0.00863 0.01456 -2.08639 D15 1.03511 0.00000 0.00581 0.00786 0.01367 1.04878 D16 3.13516 0.00000 -0.00046 -0.00076 -0.00121 3.13395 D17 -0.00406 0.00000 -0.00038 -0.00092 -0.00130 -0.00536 D18 -0.00099 0.00000 -0.00034 0.00000 -0.00034 -0.00133 D19 -3.14021 0.00000 -0.00027 -0.00016 -0.00042 -3.14064 D20 -3.13522 0.00000 0.00034 0.00083 0.00118 -3.13405 D21 0.00501 0.00000 0.00048 0.00085 0.00133 0.00633 D22 0.00115 0.00000 0.00023 0.00011 0.00034 0.00149 D23 3.14138 0.00000 0.00037 0.00012 0.00049 -3.14132 D24 0.00168 0.00000 0.00020 -0.00010 0.00010 0.00177 D25 3.13351 0.00000 -0.00014 -0.00011 -0.00024 3.13327 D26 3.14093 0.00000 0.00012 0.00006 0.00018 3.14111 D27 -0.01042 0.00000 -0.00021 0.00005 -0.00016 -0.01058 D28 -0.00239 0.00000 0.00007 0.00008 0.00015 -0.00224 D29 3.13411 0.00000 -0.00056 0.00002 -0.00054 3.13357 D30 -3.13427 0.00000 0.00040 0.00009 0.00049 -3.13378 D31 0.00223 0.00000 -0.00023 0.00003 -0.00020 0.00202 D32 0.00253 0.00000 -0.00018 0.00003 -0.00016 0.00238 D33 -3.13561 0.00000 -0.00025 -0.00008 -0.00033 -3.13594 D34 -3.13370 0.00000 0.00049 0.00009 0.00058 -3.13313 D35 0.01134 0.00000 0.00042 -0.00002 0.00040 0.01174 D36 3.09337 0.00000 -0.00129 -0.00150 -0.00279 3.09059 D37 -0.98012 0.00000 -0.00102 -0.00149 -0.00251 -0.98263 D38 0.97903 0.00000 -0.00106 -0.00146 -0.00252 0.97651 D39 -0.05363 0.00000 -0.00197 -0.00156 -0.00353 -0.05716 D40 2.15606 0.00000 -0.00169 -0.00155 -0.00325 2.15282 D41 -2.16797 0.00000 -0.00173 -0.00152 -0.00325 -2.17123 D42 -0.00198 0.00000 0.00003 -0.00012 -0.00009 -0.00208 D43 3.14097 0.00000 -0.00011 -0.00014 -0.00024 3.14072 D44 3.13622 0.00000 0.00010 -0.00002 0.00008 3.13629 D45 -0.00402 0.00000 -0.00004 -0.00003 -0.00007 -0.00409 D46 3.13907 0.00000 0.00102 0.00009 0.00111 3.14017 D47 -1.05607 0.00000 0.00094 0.00002 0.00097 -1.05510 D48 1.05897 0.00000 0.00108 0.00009 0.00117 1.06015 D49 0.92815 0.00000 0.00078 0.00008 0.00086 0.92901 D50 3.01620 0.00000 0.00071 0.00001 0.00072 3.01692 D51 -1.15194 0.00000 0.00085 0.00008 0.00092 -1.15102 D52 -1.03167 0.00000 0.00073 0.00009 0.00083 -1.03084 D53 1.05639 0.00000 0.00066 0.00002 0.00069 1.05707 D54 -3.11176 0.00000 0.00080 0.00009 0.00089 -3.11087 D55 -0.92594 0.00000 0.00031 0.00012 0.00042 -0.92552 D56 1.33130 0.00000 0.00047 0.00014 0.00061 1.33191 D57 -2.93742 0.00000 0.00046 0.00008 0.00054 -2.93688 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.023642 0.001800 NO RMS Displacement 0.006378 0.001200 NO Predicted change in Energy=-1.057576D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094687 -0.003704 0.054191 2 6 0 0.068157 -0.055571 1.572530 3 1 0 1.127291 -0.063399 1.837826 4 1 0 -0.385912 0.810903 2.059035 5 1 0 -0.385766 -0.954385 1.996663 6 6 0 -1.517082 -0.005082 -0.474997 7 6 0 -2.641031 0.022699 0.352917 8 6 0 -3.924827 0.029280 -0.179767 9 6 0 -4.138875 0.006304 -1.559141 10 6 0 -3.017204 -0.020837 -2.388919 11 6 0 -1.733892 -0.027552 -1.854051 12 1 0 -0.881486 -0.049678 -2.525924 13 1 0 -3.133638 -0.034023 -3.465226 14 6 0 -5.569434 0.004323 -2.077876 15 6 0 -5.718841 0.048779 -3.594406 16 1 0 -6.779497 0.041822 -3.847207 17 1 0 -5.270043 0.952270 -4.014024 18 1 0 -5.252581 -0.818605 -4.069842 19 8 0 -6.307804 -1.102987 -1.529473 20 1 0 -5.808316 -1.910641 -1.700814 21 1 0 -6.080366 0.876762 -1.659825 22 1 0 -4.780329 0.043182 0.486152 23 1 0 -2.522494 0.041702 1.428907 24 1 0 0.436665 -0.851924 -0.391133 25 1 0 0.412734 0.889304 -0.327930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527927 0.000000 3 H 2.162903 1.091883 0.000000 4 H 2.183528 1.092539 1.761568 0.000000 5 H 2.182136 1.092612 1.763073 1.766389 0.000000 6 C 1.517646 2.589961 3.513582 2.892524 2.879263 7 C 2.563942 2.972084 4.051249 2.935586 2.956825 8 C 3.837420 4.361383 5.440879 4.259940 4.269590 9 C 4.354124 5.245027 6.267117 5.274781 5.258564 10 C 3.809223 5.021328 5.919799 5.234480 5.198971 11 C 2.515741 3.871644 4.670933 4.222831 4.183834 12 H 2.697807 4.207040 4.803925 4.691273 4.638753 13 H 4.649993 5.969166 6.802848 6.227468 6.183049 14 C 5.875255 6.716508 7.757798 6.680831 6.662687 15 C 6.704187 7.758703 8.740209 7.809120 7.791539 16 H 7.740133 8.733464 9.738992 8.738026 8.719119 17 H 6.651960 7.792413 8.729354 7.794663 7.976205 18 H 6.653990 7.792871 8.727752 7.993929 7.778612 19 O 6.505324 7.167453 8.228007 7.183952 6.893929 20 H 6.273915 6.977751 8.002308 7.137628 6.632482 21 H 6.288196 7.008687 8.066460 6.801548 7.010811 22 H 4.705744 4.969687 6.061218 4.730144 4.752785 23 H 2.790367 2.596452 3.674125 2.356632 2.424900 24 H 1.095503 2.150802 2.463127 3.073263 2.527540 25 H 1.095882 2.150179 2.471585 2.518250 3.072544 6 7 8 9 10 6 C 0.000000 7 C 1.396236 0.000000 8 C 2.426020 1.389938 0.000000 9 C 2.837128 2.428945 1.396072 0.000000 10 C 2.431812 2.767863 2.388858 1.395498 0.000000 11 C 1.396175 2.386658 2.758016 2.423234 1.390329 12 H 2.147621 3.374754 3.843515 3.398292 2.140302 13 H 3.399347 3.850207 3.379974 2.155292 1.082667 14 C 4.357850 3.805868 2.511607 1.521705 2.571237 15 C 5.233392 5.005493 3.857282 2.576897 2.959205 16 H 6.250360 5.896465 4.647517 3.494193 4.035515 17 H 5.246518 5.181311 4.166898 2.863711 2.943330 18 H 5.247731 5.204689 4.196966 2.867828 2.908410 19 O 5.026762 4.272679 2.963497 2.436321 3.568998 20 H 4.852677 4.241145 3.102323 2.545935 3.440226 21 H 4.796355 4.075485 2.748662 2.130075 3.274175 22 H 3.402193 2.143541 1.084217 2.143839 3.373239 23 H 2.153576 1.082666 2.134133 3.397407 3.850252 24 H 2.131033 3.284933 4.454638 4.799621 4.075667 25 H 2.132076 3.246543 4.424481 4.797157 4.103718 11 12 13 14 15 11 C 0.000000 12 H 1.085587 0.000000 13 H 2.134294 2.440230 0.000000 14 C 3.842199 4.709619 2.803446 0.000000 15 C 4.349078 4.954932 2.589753 1.524521 0.000000 16 H 5.425459 6.044889 3.666599 2.143873 1.090388 17 H 4.257921 4.741073 2.416233 2.176444 1.092609 18 H 4.232808 4.699085 2.339027 2.178425 1.093523 19 O 4.709839 5.616698 3.868482 1.439470 2.436676 20 H 4.491151 5.330820 3.713320 1.966298 2.726357 21 H 4.443797 5.351333 3.573822 1.094060 2.135148 22 H 3.842178 4.927697 4.281464 2.682990 4.187098 23 H 3.377055 4.282750 4.932724 4.645725 5.954020 24 H 2.744274 2.634095 4.781848 6.296942 6.997320 25 H 2.788849 2.718064 4.824097 6.295382 6.998040 16 17 18 19 20 16 H 0.000000 17 H 1.770647 0.000000 18 H 1.766741 1.771840 0.000000 19 O 2.627731 3.387333 2.765474 0.000000 20 H 3.059788 3.719803 2.667148 0.964961 0.000000 21 H 2.443470 2.490899 3.060666 1.997029 2.800947 22 H 4.772281 4.617125 4.660770 2.776622 3.107572 23 H 6.779340 6.164711 6.199173 4.938714 4.939982 24 H 8.050852 6.996211 6.775067 6.844466 6.468071 25 H 8.051815 6.773862 7.001047 7.111861 6.958877 21 22 23 24 25 21 H 0.000000 22 H 2.643892 0.000000 23 H 4.784981 2.446755 0.000000 24 H 6.860730 5.365433 3.587162 0.000000 25 H 6.628306 5.324149 3.524269 1.742539 0.000000 Stoichiometry C10H14O Framework group C1[X(C10H14O)] Deg. of freedom 69 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 -3.215657 0.578003 0.124638 2 6 0 -4.121680 -0.649098 0.035711 3 1 0 -5.167692 -0.353399 0.138810 4 1 0 -4.018138 -1.161097 -0.923861 5 1 0 -3.902461 -1.370793 0.826218 6 6 0 -1.722833 0.327142 0.016039 7 6 0 -1.175098 -0.933607 -0.228852 8 6 0 0.199750 -1.111716 -0.328828 9 6 0 1.083129 -0.040081 -0.186497 10 6 0 0.538268 1.221233 0.057692 11 6 0 -0.837262 1.397213 0.157516 12 1 0 -1.230362 2.390866 0.348894 13 1 0 1.183765 2.083148 0.169952 14 6 0 2.577723 -0.304020 -0.296545 15 6 0 3.471613 0.927075 -0.198926 16 1 0 4.513318 0.617722 -0.288909 17 1 0 3.254300 1.643066 -0.995121 18 1 0 3.352014 1.435494 0.761803 19 8 0 2.988986 -1.303920 0.653789 20 1 0 2.684055 -1.030511 1.527525 21 1 0 2.764589 -0.784655 -1.261448 22 1 0 0.598922 -2.103029 -0.511820 23 1 0 -1.822524 -1.793343 -0.346578 24 1 0 -3.407465 1.095701 1.070853 25 1 0 -3.501930 1.289331 -0.658316 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0282067 0.5369565 0.4736431 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 403 symmetry adapted cartesian basis functions of A symmetry. There are 381 symmetry adapted basis functions of A symmetry. 381 basis functions, 574 primitive gaussians, 403 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 588.7836305949 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 381 RedAO= T EigKep= 1.02D-06 NBF= 381 NBsUse= 380 1.00D-06 EigRej= 7.11D-07 NBFU= 380 Initial guess from the checkpoint file: "/scratch/webmo-13362/402261/Gau-17395.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000338 0.000010 0.000021 Ang= 0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -464.863937861 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0044 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 -0.000037291 -0.000004207 0.000013704 2 6 0.000005004 -0.000004976 -0.000018542 3 1 0.000000176 -0.000006045 -0.000003356 4 1 0.000002151 -0.000009420 0.000009081 5 1 -0.000005915 -0.000010707 0.000001954 6 6 0.000009569 -0.000017855 0.000026193 7 6 0.000044255 0.000017418 0.000001827 8 6 -0.000027849 -0.000019123 -0.000036230 9 6 -0.000015133 -0.000039119 0.000047914 10 6 0.000050353 0.000018000 -0.000010797 11 6 -0.000035334 0.000000612 -0.000028750 12 1 0.000002736 0.000010929 0.000006578 13 1 -0.000003555 0.000009977 0.000006802 14 6 0.000005272 0.000067717 -0.000015120 15 6 -0.000034822 -0.000000461 0.000013807 16 1 0.000003062 -0.000000719 0.000001040 17 1 0.000006775 0.000003494 0.000006635 18 1 0.000012039 0.000011049 -0.000004062 19 8 -0.000005571 -0.000003322 -0.000005994 20 1 0.000010933 -0.000009356 -0.000012579 21 1 -0.000002856 -0.000012258 0.000002451 22 1 0.000007333 -0.000000842 0.000002601 23 1 -0.000004216 -0.000015435 -0.000001164 24 1 0.000006650 -0.000002845 -0.000007301 25 1 0.000006236 0.000017494 0.000003308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067717 RMS 0.000018492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026844 RMS 0.000007643 Search for a local minimum. Step number 20 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -7.39D-07 DEPred=-1.06D-07 R= 6.98D+00 Trust test= 6.98D+00 RLast= 3.64D-02 DXMaxT set to 8.35D-01 ITU= 0 0 0 -1 1 1 1 0 1 1 0 1 1 0 0 1 1 1 1 0 Eigenvalues --- 0.00008 0.00029 0.00232 0.00251 0.00311 Eigenvalues --- 0.01154 0.01292 0.01723 0.01746 0.01765 Eigenvalues --- 0.01768 0.01788 0.01859 0.01988 0.03489 Eigenvalues --- 0.04302 0.05114 0.05304 0.05482 0.05550 Eigenvalues --- 0.06024 0.06276 0.08565 0.09906 0.13220 Eigenvalues --- 0.14474 0.14855 0.15871 0.15916 0.15985 Eigenvalues --- 0.16003 0.16013 0.16041 0.16092 0.16453 Eigenvalues --- 0.16995 0.19559 0.20364 0.21991 0.22981 Eigenvalues --- 0.23391 0.24214 0.25674 0.26702 0.28428 Eigenvalues --- 0.28796 0.30204 0.32521 0.33696 0.34464 Eigenvalues --- 0.34667 0.34749 0.34802 0.34813 0.34813 Eigenvalues --- 0.34820 0.34844 0.34877 0.34933 0.35082 Eigenvalues --- 0.35221 0.37540 0.38234 0.39022 0.41747 Eigenvalues --- 0.42317 0.46091 0.47720 0.51164 Eigenvalue 1 is 7.59D-05 Eigenvector: D14 D12 D10 D15 D13 1 0.36908 0.36626 0.36549 0.34622 0.34340 D11 D39 D41 D40 D36 1 0.34263 -0.17948 -0.17828 -0.17726 -0.15330 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.22308233D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.06432 -6.54335 5.32950 0.13274 0.01679 Iteration 1 RMS(Cart)= 0.00527708 RMS(Int)= 0.00001446 Iteration 2 RMS(Cart)= 0.00002224 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88736 -0.00001 0.00004 0.00001 0.00005 2.88741 R2 2.86793 -0.00002 0.00003 -0.00006 -0.00003 2.86790 R3 2.07020 0.00001 -0.00007 -0.00001 -0.00008 2.07012 R4 2.07092 0.00002 0.00005 0.00005 0.00010 2.07101 R5 2.06336 0.00000 0.00000 0.00000 0.00000 2.06336 R6 2.06460 0.00000 -0.00003 -0.00001 -0.00004 2.06456 R7 2.06474 0.00001 0.00000 0.00001 0.00002 2.06475 R8 2.63850 -0.00002 0.00003 -0.00002 0.00001 2.63852 R9 2.63839 0.00001 -0.00004 0.00002 -0.00002 2.63837 R10 2.62660 0.00002 -0.00005 0.00003 -0.00002 2.62658 R11 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R12 2.63819 -0.00002 0.00003 -0.00003 0.00000 2.63819 R13 2.04887 0.00000 0.00000 0.00000 0.00000 2.04887 R14 2.63711 0.00003 -0.00004 0.00004 0.00000 2.63711 R15 2.87561 0.00001 -0.00006 0.00003 -0.00003 2.87558 R16 2.62734 -0.00003 0.00004 -0.00003 0.00001 2.62735 R17 2.04594 -0.00001 0.00001 -0.00001 -0.00001 2.04594 R18 2.05146 0.00000 -0.00001 0.00000 -0.00001 2.05145 R19 2.88093 -0.00001 -0.00003 0.00001 -0.00002 2.88091 R20 2.72020 0.00000 -0.00001 0.00006 0.00005 2.72025 R21 2.06747 -0.00001 0.00002 -0.00004 -0.00002 2.06745 R22 2.06053 0.00000 0.00002 -0.00002 0.00000 2.06053 R23 2.06473 0.00000 0.00000 0.00000 0.00001 2.06474 R24 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R25 1.82351 0.00001 -0.00001 0.00003 0.00002 1.82353 A1 2.03349 0.00001 -0.00010 -0.00001 -0.00011 2.03338 A2 1.90284 0.00000 0.00010 0.00001 0.00011 1.90295 A3 1.90161 -0.00001 -0.00004 -0.00006 -0.00010 1.90151 A4 1.88824 0.00000 -0.00004 0.00000 -0.00004 1.88820 A5 1.88927 0.00000 0.00007 0.00002 0.00009 1.88937 A6 1.83860 0.00000 0.00002 0.00005 0.00007 1.83867 A7 1.92311 -0.00001 0.00006 -0.00005 0.00001 1.92313 A8 1.95119 0.00001 0.00004 0.00005 0.00010 1.95129 A9 1.94915 0.00000 -0.00017 -0.00003 -0.00020 1.94895 A10 1.87615 0.00000 -0.00012 -0.00005 -0.00017 1.87598 A11 1.87840 0.00000 0.00016 0.00008 0.00024 1.87864 A12 1.88272 -0.00001 0.00004 -0.00001 0.00003 1.88275 A13 2.15039 0.00000 -0.00004 -0.00005 -0.00010 2.15029 A14 2.08285 0.00000 0.00005 0.00004 0.00009 2.08295 A15 2.04992 0.00000 -0.00001 0.00001 0.00000 2.04992 A16 2.11339 0.00000 0.00002 -0.00002 0.00000 2.11339 A17 2.09615 0.00000 -0.00002 0.00002 0.00000 2.09615 A18 2.07364 0.00000 0.00000 0.00000 0.00000 2.07364 A19 2.11788 0.00000 -0.00001 0.00001 0.00001 2.11788 A20 2.08687 -0.00001 0.00003 -0.00005 -0.00001 2.08686 A21 2.07839 0.00001 -0.00003 0.00003 0.00001 2.07840 A22 2.05396 0.00000 -0.00001 0.00001 -0.00001 2.05395 A23 2.07256 0.00001 0.00003 -0.00005 -0.00002 2.07254 A24 2.15665 0.00000 -0.00001 0.00004 0.00002 2.15667 A25 2.10977 0.00000 0.00002 -0.00002 0.00000 2.10977 A26 2.10008 0.00000 -0.00001 0.00000 -0.00001 2.10007 A27 2.07334 0.00000 -0.00001 0.00002 0.00001 2.07335 A28 2.12145 0.00000 -0.00001 0.00001 0.00000 2.12145 A29 2.08255 -0.00001 0.00002 -0.00004 -0.00001 2.08254 A30 2.07918 0.00001 -0.00002 0.00003 0.00001 2.07920 A31 2.01662 0.00001 0.00002 0.00003 0.00005 2.01666 A32 1.93195 -0.00001 0.00002 -0.00009 -0.00007 1.93188 A33 1.88361 0.00000 0.00006 -0.00002 0.00003 1.88365 A34 1.92959 -0.00002 -0.00004 -0.00003 -0.00007 1.92952 A35 1.88713 0.00000 -0.00005 0.00011 0.00005 1.88718 A36 1.80113 0.00000 0.00000 0.00001 0.00001 1.80114 A37 1.90263 0.00000 0.00001 0.00000 0.00001 1.90264 A38 1.94539 0.00000 0.00001 -0.00003 -0.00002 1.94537 A39 1.94720 0.00000 0.00007 -0.00004 0.00003 1.94723 A40 1.89209 0.00001 -0.00008 0.00013 0.00005 1.89214 A41 1.88483 0.00000 -0.00002 -0.00001 -0.00003 1.88480 A42 1.88998 0.00000 0.00000 -0.00005 -0.00005 1.88993 A43 1.88671 -0.00001 0.00000 -0.00002 -0.00002 1.88669 D1 3.12848 0.00000 -0.00182 -0.00101 -0.00283 3.12565 D2 -1.06955 0.00000 -0.00191 -0.00107 -0.00298 -1.07252 D3 1.04182 0.00000 -0.00195 -0.00107 -0.00302 1.03881 D4 0.98610 0.00000 -0.00177 -0.00101 -0.00278 0.98331 D5 3.07126 0.00000 -0.00186 -0.00107 -0.00293 3.06833 D6 -1.10056 0.00000 -0.00190 -0.00106 -0.00297 -1.10353 D7 -1.01195 0.00000 -0.00183 -0.00104 -0.00287 -1.01482 D8 1.07321 0.00000 -0.00191 -0.00110 -0.00301 1.07020 D9 -3.09861 0.00000 -0.00196 -0.00109 -0.00305 -3.10166 D10 0.06278 0.00000 0.00828 0.00340 0.01168 0.07446 D11 -3.08524 0.00000 0.00753 0.00337 0.01090 -3.07434 D12 2.21273 0.00000 0.00831 0.00340 0.01171 2.22445 D13 -0.93529 0.00000 0.00756 0.00337 0.01093 -0.92435 D14 -2.08639 0.00000 0.00835 0.00347 0.01182 -2.07457 D15 1.04878 0.00000 0.00760 0.00344 0.01104 1.05981 D16 3.13395 0.00000 -0.00072 -0.00020 -0.00092 3.13303 D17 -0.00536 0.00000 -0.00090 -0.00028 -0.00118 -0.00653 D18 -0.00133 0.00000 0.00002 -0.00016 -0.00015 -0.00148 D19 -3.14064 0.00000 -0.00016 -0.00025 -0.00041 -3.14105 D20 -3.13405 0.00000 0.00080 0.00023 0.00102 -3.13302 D21 0.00633 0.00000 0.00084 0.00017 0.00100 0.00734 D22 0.00149 0.00000 0.00009 0.00019 0.00029 0.00177 D23 -3.14132 0.00000 0.00013 0.00013 0.00026 -3.14105 D24 0.00177 0.00000 -0.00010 0.00006 -0.00004 0.00173 D25 3.13327 0.00000 -0.00010 0.00008 -0.00002 3.13325 D26 3.14111 0.00000 0.00007 0.00014 0.00021 3.14132 D27 -0.01058 0.00001 0.00007 0.00016 0.00023 -0.01035 D28 -0.00224 0.00000 0.00008 0.00002 0.00010 -0.00214 D29 3.13357 0.00001 0.00015 -0.00024 -0.00008 3.13348 D30 -3.13378 -0.00001 0.00008 0.00000 0.00008 -3.13370 D31 0.00202 0.00000 0.00015 -0.00025 -0.00010 0.00192 D32 0.00238 0.00000 0.00003 0.00001 0.00004 0.00241 D33 -3.13594 0.00000 -0.00010 -0.00006 -0.00016 -3.13610 D34 -3.13313 0.00000 -0.00005 0.00028 0.00023 -3.13290 D35 0.01174 0.00000 -0.00018 0.00021 0.00003 0.01177 D36 3.09059 0.00001 -0.00036 -0.00049 -0.00085 3.08974 D37 -0.98263 -0.00001 -0.00039 -0.00058 -0.00097 -0.98359 D38 0.97651 -0.00001 -0.00035 -0.00062 -0.00097 0.97554 D39 -0.05716 0.00001 -0.00029 -0.00076 -0.00104 -0.05820 D40 2.15282 0.00000 -0.00031 -0.00085 -0.00116 2.15165 D41 -2.17123 0.00000 -0.00027 -0.00090 -0.00117 -2.17240 D42 -0.00208 0.00000 -0.00011 -0.00012 -0.00023 -0.00231 D43 3.14072 0.00000 -0.00015 -0.00006 -0.00021 3.14051 D44 3.13629 0.00000 0.00001 -0.00006 -0.00004 3.13625 D45 -0.00409 0.00000 -0.00002 0.00000 -0.00002 -0.00411 D46 3.14017 -0.00001 -0.00020 0.00025 0.00004 3.14022 D47 -1.05510 -0.00001 -0.00028 0.00039 0.00011 -1.05499 D48 1.06015 -0.00001 -0.00023 0.00028 0.00005 1.06020 D49 0.92901 0.00000 -0.00020 0.00037 0.00016 0.92917 D50 3.01692 0.00001 -0.00029 0.00051 0.00023 3.01715 D51 -1.15102 0.00000 -0.00023 0.00040 0.00017 -1.15085 D52 -1.03084 0.00000 -0.00016 0.00032 0.00016 -1.03068 D53 1.05707 0.00001 -0.00024 0.00046 0.00022 1.05729 D54 -3.11087 0.00000 -0.00018 0.00035 0.00017 -3.11070 D55 -0.92552 0.00000 -0.00007 0.00022 0.00015 -0.92536 D56 1.33191 0.00000 -0.00006 0.00017 0.00010 1.33201 D57 -2.93688 0.00000 -0.00014 0.00028 0.00014 -2.93674 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.019794 0.001800 NO RMS Displacement 0.005277 0.001200 NO Predicted change in Energy=-3.589772D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094766 0.000968 0.054312 2 6 0 0.067988 -0.061827 1.572275 3 1 0 1.127099 -0.070120 1.837647 4 1 0 -0.387182 0.800428 2.065152 5 1 0 -0.384947 -0.964347 1.989561 6 6 0 -1.517076 -0.002365 -0.475045 7 6 0 -2.641060 0.027986 0.352744 8 6 0 -3.924816 0.033716 -0.180014 9 6 0 -4.138815 0.007343 -1.559336 10 6 0 -3.017115 -0.022444 -2.388986 11 6 0 -1.733829 -0.028463 -1.854035 12 1 0 -0.881397 -0.052904 -2.525787 13 1 0 -3.133515 -0.038455 -3.465255 14 6 0 -5.569348 0.004493 -2.078092 15 6 0 -5.718792 0.046356 -3.594682 16 1 0 -6.779450 0.039025 -3.847458 17 1 0 -5.269891 0.949079 -4.015848 18 1 0 -5.252606 -0.821863 -4.068667 19 8 0 -6.307629 -1.102008 -1.527871 20 1 0 -5.807993 -1.909878 -1.697803 21 1 0 -6.080343 0.877563 -1.661465 22 1 0 -4.780337 0.049645 0.485835 23 1 0 -2.522573 0.049454 1.428692 24 1 0 0.440152 -0.841530 -0.397450 25 1 0 0.408985 0.899092 -0.320757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527954 0.000000 3 H 2.162936 1.091882 0.000000 4 H 2.183603 1.092517 1.761437 0.000000 5 H 2.182024 1.092621 1.763236 1.766395 0.000000 6 C 1.517628 2.589881 3.513516 2.893742 2.877744 7 C 2.563865 2.972249 4.051368 2.934106 2.958707 8 C 3.837351 4.361437 5.440917 4.259516 4.270113 9 C 4.354105 5.244899 6.267004 5.276424 5.256461 10 C 3.809248 5.021055 5.919561 5.237653 5.194917 11 C 2.515787 3.871338 4.670670 4.226174 4.179545 12 H 2.697889 4.206605 4.803531 4.695653 4.633094 13 H 4.650042 5.968825 6.802543 6.231490 6.177938 14 C 5.875220 6.716334 7.757640 6.682427 6.660516 15 C 6.704244 7.758606 8.740136 7.812069 7.788145 16 H 7.740172 8.733332 9.738883 8.740697 8.715918 17 H 6.651844 7.793716 8.730615 7.800097 7.974260 18 H 6.654271 7.791444 8.726413 7.995494 7.772808 19 O 6.505346 7.165290 8.225976 7.181976 6.889808 20 H 6.273930 6.973941 7.998725 7.133778 6.625716 21 H 6.288039 7.010100 8.067782 6.804829 7.011431 22 H 4.705652 4.969813 6.061315 4.728396 4.754875 23 H 2.790254 2.596922 3.674458 2.351369 2.431422 24 H 1.095459 2.150874 2.462240 3.073259 2.528576 25 H 1.095933 2.150166 2.472603 2.517178 3.072508 6 7 8 9 10 6 C 0.000000 7 C 1.396243 0.000000 8 C 2.426017 1.389926 0.000000 9 C 2.837128 2.428939 1.396073 0.000000 10 C 2.431807 2.767858 2.388855 1.395499 0.000000 11 C 1.396165 2.386656 2.758013 2.423239 1.390335 12 H 2.147600 3.374744 3.843508 3.398298 2.140311 13 H 3.399342 3.850199 3.379966 2.155285 1.082664 14 C 4.357834 3.805836 2.511581 1.521690 2.571240 15 C 5.233443 5.005491 3.857261 2.576914 2.959307 16 H 6.250397 5.896447 4.647484 3.494204 4.035602 17 H 5.246537 5.181096 4.166622 2.863678 2.943729 18 H 5.247845 5.204929 4.197221 2.867901 2.908233 19 O 5.026635 4.272859 2.963846 2.436269 3.568538 20 H 4.852392 4.241405 3.102836 2.545794 3.439352 21 H 4.796380 4.075228 2.748285 2.130080 3.274548 22 H 3.402186 2.143523 1.084217 2.143843 3.373239 23 H 2.153584 1.082666 2.134121 3.397399 3.850247 24 H 2.130953 3.288270 4.457161 4.799740 4.073059 25 H 2.132169 3.242716 4.421597 4.797060 4.106697 11 12 13 14 15 11 C 0.000000 12 H 1.085582 0.000000 13 H 2.134303 2.440254 0.000000 14 C 3.842199 4.709630 2.803453 0.000000 15 C 4.349181 4.955076 2.589904 1.524510 0.000000 16 H 5.425549 6.045022 3.666733 2.143874 1.090388 17 H 4.258258 4.741638 2.417123 2.176423 1.092613 18 H 4.232714 4.698855 2.338457 2.178435 1.093524 19 O 4.709409 5.616089 3.867765 1.439495 2.436633 20 H 4.490316 5.329658 3.712000 1.966313 2.726346 21 H 4.444114 5.351808 3.574429 1.094050 2.135170 22 H 3.842175 4.927689 4.281459 2.682965 4.187043 23 H 3.377053 4.282738 4.932717 4.645686 5.954000 24 H 2.740239 2.626451 4.777808 6.297175 6.995944 25 H 2.793377 2.726452 4.828682 6.295158 6.999671 16 17 18 19 20 16 H 0.000000 17 H 1.770685 0.000000 18 H 1.766724 1.771815 0.000000 19 O 2.627747 3.387313 2.765357 0.000000 20 H 3.059897 3.719748 2.667064 0.964970 0.000000 21 H 2.443453 2.490996 3.060689 1.997050 2.800951 22 H 4.772210 4.616686 4.661121 2.777397 3.108710 23 H 6.779297 6.164422 6.199454 4.939006 4.940439 24 H 8.049881 6.993116 6.773899 6.846769 6.470827 25 H 8.053008 6.775384 7.004437 7.111571 6.959697 21 22 23 24 25 21 H 0.000000 22 H 2.643173 0.000000 23 H 4.784617 2.446728 0.000000 24 H 6.860748 5.369162 3.592546 0.000000 25 H 6.626412 5.319889 3.518024 1.742590 0.000000 Stoichiometry C10H14O Framework group C1[X(C10H14O)] Deg. of freedom 69 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 -3.215819 0.578538 0.119991 2 6 0 -4.121018 -0.650012 0.043030 3 1 0 -5.167034 -0.354392 0.146308 4 1 0 -4.019540 -1.169525 -0.912690 5 1 0 -3.898987 -1.365164 0.838693 6 6 0 -1.722883 0.327516 0.013578 7 6 0 -1.175142 -0.932974 -0.232674 8 6 0 0.199755 -1.111181 -0.331637 9 6 0 1.083196 -0.039913 -0.186948 10 6 0 0.538338 1.221124 0.058677 11 6 0 -0.837250 1.397178 0.157643 12 1 0 -1.230349 2.390563 0.350377 13 1 0 1.183897 2.082728 0.172924 14 6 0 2.577829 -0.304010 -0.295892 15 6 0 3.471869 0.926850 -0.196855 16 1 0 4.513590 0.617363 -0.286188 17 1 0 3.255265 1.643357 -0.992784 18 1 0 3.351629 1.434753 0.764067 19 8 0 2.988087 -1.304409 0.654390 20 1 0 2.682320 -1.031363 1.527957 21 1 0 2.765448 -0.784253 -1.260833 22 1 0 0.598908 -2.102302 -0.515707 23 1 0 -1.822598 -1.792462 -0.352037 24 1 0 -3.407725 1.105235 1.061157 25 1 0 -3.502766 1.282035 -0.669833 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0273771 0.5370000 0.4736936 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 403 symmetry adapted cartesian basis functions of A symmetry. There are 381 symmetry adapted basis functions of A symmetry. 381 basis functions, 574 primitive gaussians, 403 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 588.7867483825 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 381 RedAO= T EigKep= 1.02D-06 NBF= 381 NBsUse= 380 1.00D-06 EigRej= 7.15D-07 NBFU= 380 Initial guess from the checkpoint file: "/scratch/webmo-13362/402261/Gau-17395.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000189 0.000010 0.000010 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -464.863938353 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0044 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 -0.000030475 -0.000002606 0.000005642 2 6 0.000003977 -0.000004661 -0.000012045 3 1 0.000000480 -0.000006769 -0.000001587 4 1 -0.000000975 -0.000009825 0.000007704 5 1 -0.000001538 -0.000009779 0.000001414 6 6 0.000008339 -0.000020790 0.000023880 7 6 0.000036648 0.000010562 0.000000885 8 6 -0.000026182 -0.000011711 -0.000031131 9 6 -0.000006483 -0.000025051 0.000038447 10 6 0.000038308 0.000011939 -0.000006845 11 6 -0.000030257 0.000009007 -0.000025633 12 1 0.000003540 0.000010668 0.000005541 13 1 -0.000003477 0.000009309 0.000003395 14 6 0.000003334 0.000038123 -0.000015065 15 6 -0.000024660 0.000008204 0.000009409 16 1 0.000003592 0.000002027 0.000000820 17 1 0.000002920 0.000004987 0.000005340 18 1 0.000009985 0.000009531 -0.000001092 19 8 -0.000004460 -0.000007375 -0.000004839 20 1 0.000005605 -0.000001615 -0.000010205 21 1 -0.000002437 -0.000008152 0.000002815 22 1 0.000005586 -0.000004664 0.000003043 23 1 -0.000003827 -0.000010971 0.000000208 24 1 0.000006098 -0.000000160 -0.000004097 25 1 0.000006356 0.000009769 0.000003997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038447 RMS 0.000014117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020548 RMS 0.000005688 Search for a local minimum. Step number 21 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -4.92D-07 DEPred=-3.59D-08 R= 1.37D+01 Trust test= 1.37D+01 RLast= 2.94D-02 DXMaxT set to 8.35D-01 ITU= 0 0 0 0 -1 1 1 1 0 1 1 0 1 1 0 0 1 1 1 1 ITU= 0 Eigenvalues --- 0.00008 0.00025 0.00232 0.00249 0.00309 Eigenvalues --- 0.01156 0.01307 0.01724 0.01750 0.01764 Eigenvalues --- 0.01768 0.01790 0.01860 0.01961 0.03490 Eigenvalues --- 0.04193 0.05098 0.05305 0.05484 0.05544 Eigenvalues --- 0.05681 0.06112 0.08553 0.09921 0.13221 Eigenvalues --- 0.14469 0.14975 0.15881 0.15921 0.15972 Eigenvalues --- 0.16006 0.16011 0.16052 0.16102 0.16298 Eigenvalues --- 0.16955 0.19415 0.20324 0.22000 0.22966 Eigenvalues --- 0.23274 0.23960 0.25903 0.26624 0.28428 Eigenvalues --- 0.28707 0.30043 0.32289 0.33683 0.34280 Eigenvalues --- 0.34660 0.34738 0.34801 0.34812 0.34814 Eigenvalues --- 0.34823 0.34842 0.34847 0.34929 0.34958 Eigenvalues --- 0.35096 0.37553 0.38242 0.38993 0.41720 Eigenvalues --- 0.42318 0.43418 0.46341 0.50992 Eigenvalue 1 is 8.23D-05 Eigenvector: D14 D12 D10 D15 D13 1 0.35851 0.35643 0.35491 0.32992 0.32783 D11 D41 D40 D39 D38 1 0.32631 -0.20535 -0.20334 -0.20235 -0.18214 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-7.36082969D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.28152 -0.26715 -2.47077 2.43131 0.02509 Iteration 1 RMS(Cart)= 0.00052024 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88741 0.00000 -0.00002 0.00001 -0.00001 2.88740 R2 2.86790 -0.00001 -0.00004 -0.00003 -0.00006 2.86784 R3 2.07012 0.00000 0.00001 0.00000 0.00001 2.07013 R4 2.07101 0.00001 0.00002 0.00002 0.00004 2.07105 R5 2.06336 0.00000 0.00000 0.00000 0.00000 2.06336 R6 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R7 2.06475 0.00000 0.00001 0.00000 0.00001 2.06477 R8 2.63852 -0.00002 -0.00003 -0.00001 -0.00005 2.63847 R9 2.63837 0.00001 0.00002 0.00003 0.00005 2.63842 R10 2.62658 0.00002 0.00003 0.00003 0.00006 2.62663 R11 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R12 2.63819 -0.00002 -0.00003 -0.00003 -0.00006 2.63814 R13 2.04887 0.00000 -0.00001 0.00000 -0.00001 2.04887 R14 2.63711 0.00002 0.00003 0.00003 0.00006 2.63717 R15 2.87558 0.00001 0.00001 0.00001 0.00002 2.87560 R16 2.62735 -0.00002 -0.00004 -0.00002 -0.00006 2.62730 R17 2.04594 0.00000 -0.00001 0.00000 -0.00001 2.04593 R18 2.05145 0.00000 0.00000 0.00000 0.00000 2.05145 R19 2.88091 -0.00001 -0.00003 -0.00001 -0.00004 2.88087 R20 2.72025 0.00000 0.00001 0.00005 0.00006 2.72031 R21 2.06745 -0.00001 -0.00001 -0.00001 -0.00002 2.06743 R22 2.06053 0.00000 0.00000 -0.00001 -0.00002 2.06052 R23 2.06474 0.00000 0.00000 0.00001 0.00000 2.06474 R24 2.06646 0.00000 0.00001 0.00000 0.00001 2.06647 R25 1.82353 0.00000 0.00001 -0.00001 0.00000 1.82353 A1 2.03338 0.00001 0.00002 0.00002 0.00004 2.03342 A2 1.90295 0.00000 -0.00001 0.00000 -0.00001 1.90294 A3 1.90151 -0.00001 -0.00002 -0.00003 -0.00006 1.90145 A4 1.88820 0.00000 -0.00001 0.00003 0.00002 1.88822 A5 1.88937 0.00000 0.00001 0.00001 0.00003 1.88939 A6 1.83867 0.00000 0.00000 -0.00002 -0.00003 1.83864 A7 1.92313 0.00000 -0.00002 0.00000 -0.00002 1.92310 A8 1.95129 0.00000 0.00002 0.00002 0.00004 1.95133 A9 1.94895 0.00000 0.00001 0.00001 0.00002 1.94898 A10 1.87598 0.00000 -0.00002 -0.00001 -0.00003 1.87596 A11 1.87864 0.00000 0.00001 0.00000 0.00001 1.87865 A12 1.88275 0.00000 -0.00002 -0.00002 -0.00003 1.88272 A13 2.15029 0.00000 0.00000 -0.00002 -0.00002 2.15027 A14 2.08295 0.00000 0.00001 0.00002 0.00003 2.08297 A15 2.04992 0.00000 0.00000 0.00000 -0.00001 2.04992 A16 2.11339 0.00000 0.00000 0.00000 0.00000 2.11339 A17 2.09615 0.00000 0.00001 0.00002 0.00003 2.09618 A18 2.07364 0.00000 -0.00002 -0.00002 -0.00003 2.07361 A19 2.11788 0.00000 0.00000 0.00000 0.00001 2.11789 A20 2.08686 -0.00001 -0.00002 -0.00003 -0.00005 2.08681 A21 2.07840 0.00001 0.00002 0.00003 0.00004 2.07844 A22 2.05395 0.00000 -0.00001 0.00000 0.00000 2.05395 A23 2.07254 0.00001 0.00002 0.00000 0.00002 2.07256 A24 2.15667 0.00000 -0.00002 0.00000 -0.00002 2.15666 A25 2.10977 0.00000 0.00000 0.00000 0.00000 2.10976 A26 2.10007 0.00000 -0.00002 -0.00001 -0.00003 2.10004 A27 2.07335 0.00000 0.00002 0.00002 0.00003 2.07338 A28 2.12145 0.00000 0.00001 0.00000 0.00001 2.12146 A29 2.08254 -0.00001 -0.00003 -0.00003 -0.00006 2.08248 A30 2.07920 0.00001 0.00002 0.00002 0.00005 2.07924 A31 2.01666 0.00001 0.00001 0.00002 0.00003 2.01669 A32 1.93188 0.00000 -0.00006 0.00000 -0.00006 1.93182 A33 1.88365 0.00000 0.00009 -0.00003 0.00006 1.88371 A34 1.92952 -0.00001 -0.00009 0.00002 -0.00007 1.92945 A35 1.88718 0.00000 0.00006 0.00000 0.00006 1.88724 A36 1.80114 0.00000 0.00000 -0.00002 -0.00001 1.80112 A37 1.90264 0.00000 0.00003 0.00001 0.00003 1.90267 A38 1.94537 0.00000 -0.00001 0.00002 0.00002 1.94539 A39 1.94723 -0.00001 -0.00002 -0.00004 -0.00006 1.94717 A40 1.89214 0.00000 0.00004 0.00003 0.00007 1.89221 A41 1.88480 0.00000 0.00002 0.00000 0.00002 1.88483 A42 1.88993 0.00000 -0.00005 -0.00002 -0.00008 1.88986 A43 1.88669 -0.00001 -0.00003 -0.00001 -0.00004 1.88665 D1 3.12565 0.00000 -0.00042 0.00009 -0.00033 3.12532 D2 -1.07252 0.00000 -0.00044 0.00009 -0.00035 -1.07287 D3 1.03881 0.00000 -0.00043 0.00009 -0.00034 1.03846 D4 0.98331 0.00000 -0.00042 0.00004 -0.00038 0.98293 D5 3.06833 0.00000 -0.00044 0.00004 -0.00040 3.06793 D6 -1.10353 0.00000 -0.00043 0.00004 -0.00040 -1.10392 D7 -1.01482 0.00000 -0.00040 0.00009 -0.00031 -1.01513 D8 1.07020 0.00000 -0.00042 0.00009 -0.00033 1.06987 D9 -3.10166 0.00000 -0.00042 0.00009 -0.00033 -3.10198 D10 0.07446 0.00000 0.00051 0.00076 0.00126 0.07572 D11 -3.07434 0.00000 0.00034 0.00057 0.00091 -3.07343 D12 2.22445 0.00000 0.00051 0.00079 0.00130 2.22575 D13 -0.92435 0.00000 0.00035 0.00060 0.00095 -0.92341 D14 -2.07457 0.00000 0.00051 0.00078 0.00129 -2.07328 D15 1.05981 0.00000 0.00035 0.00060 0.00094 1.06076 D16 3.13303 0.00000 -0.00003 -0.00012 -0.00015 3.13288 D17 -0.00653 0.00000 -0.00015 -0.00010 -0.00024 -0.00678 D18 -0.00148 0.00000 0.00013 0.00007 0.00019 -0.00129 D19 -3.14105 0.00000 0.00001 0.00009 0.00010 -3.14095 D20 -3.13302 0.00000 0.00012 0.00007 0.00019 -3.13283 D21 0.00734 0.00000 0.00005 0.00013 0.00018 0.00752 D22 0.00177 0.00000 -0.00004 -0.00010 -0.00014 0.00163 D23 -3.14105 0.00000 -0.00010 -0.00004 -0.00015 -3.14120 D24 0.00173 0.00000 -0.00010 0.00001 -0.00009 0.00164 D25 3.13325 0.00000 0.00006 -0.00005 0.00001 3.13326 D26 3.14132 0.00000 0.00001 -0.00001 0.00000 3.14132 D27 -0.01035 0.00000 0.00017 -0.00007 0.00011 -0.01024 D28 -0.00214 0.00000 -0.00001 -0.00005 -0.00006 -0.00220 D29 3.13348 0.00000 0.00024 -0.00009 0.00015 3.13363 D30 -3.13370 0.00000 -0.00017 0.00000 -0.00017 -3.13387 D31 0.00192 0.00000 0.00008 -0.00004 0.00004 0.00196 D32 0.00241 0.00000 0.00010 0.00002 0.00012 0.00253 D33 -3.13610 0.00000 0.00008 0.00001 0.00008 -3.13602 D34 -3.13290 0.00000 -0.00017 0.00006 -0.00011 -3.13301 D35 0.01177 0.00000 -0.00019 0.00005 -0.00014 0.01163 D36 3.08974 0.00000 0.00044 -0.00046 -0.00002 3.08971 D37 -0.98359 -0.00001 0.00027 -0.00041 -0.00015 -0.98374 D38 0.97554 0.00000 0.00029 -0.00045 -0.00016 0.97538 D39 -0.05820 0.00001 0.00071 -0.00050 0.00020 -0.05800 D40 2.15165 0.00000 0.00054 -0.00046 0.00008 2.15173 D41 -2.17240 0.00000 0.00056 -0.00049 0.00007 -2.17233 D42 -0.00231 0.00000 -0.00008 0.00006 -0.00001 -0.00232 D43 3.14051 0.00000 -0.00001 0.00000 -0.00001 3.14051 D44 3.13625 0.00000 -0.00005 0.00007 0.00002 3.13627 D45 -0.00411 0.00000 0.00001 0.00001 0.00003 -0.00408 D46 3.14022 -0.00001 -0.00051 0.00001 -0.00050 3.13972 D47 -1.05499 0.00000 -0.00045 0.00007 -0.00038 -1.05537 D48 1.06020 -0.00001 -0.00054 0.00003 -0.00051 1.05969 D49 0.92917 0.00000 -0.00035 -0.00002 -0.00038 0.92880 D50 3.01715 0.00000 -0.00030 0.00003 -0.00027 3.01688 D51 -1.15085 0.00000 -0.00038 -0.00001 -0.00039 -1.15124 D52 -1.03068 0.00000 -0.00034 -0.00001 -0.00035 -1.03103 D53 1.05729 0.00001 -0.00028 0.00004 -0.00024 1.05705 D54 -3.11070 0.00000 -0.00037 0.00000 -0.00037 -3.11107 D55 -0.92536 0.00000 -0.00006 0.00004 -0.00002 -0.92539 D56 1.33201 0.00000 -0.00017 0.00008 -0.00009 1.33192 D57 -2.93674 0.00000 -0.00015 0.00008 -0.00006 -2.93681 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001930 0.001800 NO RMS Displacement 0.000520 0.001200 YES Predicted change in Energy=-1.022898D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094810 0.001377 0.054336 2 6 0 0.068006 -0.062436 1.572244 3 1 0 1.127134 -0.070750 1.837548 4 1 0 -0.387247 0.799407 2.065767 5 1 0 -0.384787 -0.965301 1.988955 6 6 0 -1.517079 -0.002246 -0.475036 7 6 0 -2.641044 0.028451 0.352724 8 6 0 -3.924825 0.034073 -0.180052 9 6 0 -4.138822 0.007356 -1.559337 10 6 0 -3.017094 -0.022589 -2.388995 11 6 0 -1.733840 -0.028563 -1.854046 12 1 0 -0.881374 -0.053136 -2.525748 13 1 0 -3.133522 -0.038791 -3.465253 14 6 0 -5.569355 0.004603 -2.078129 15 6 0 -5.718796 0.046101 -3.594708 16 1 0 -6.779433 0.038366 -3.847524 17 1 0 -5.270096 0.948827 -4.016085 18 1 0 -5.252283 -0.822081 -4.068454 19 8 0 -6.307731 -1.101784 -1.527719 20 1 0 -5.808137 -1.909701 -1.697568 21 1 0 -6.080312 0.877757 -1.661662 22 1 0 -4.780313 0.050293 0.485827 23 1 0 -2.522594 0.050192 1.428670 24 1 0 0.440549 -0.840516 -0.398042 25 1 0 0.408547 0.900035 -0.320046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527948 0.000000 3 H 2.162914 1.091882 0.000000 4 H 2.183627 1.092518 1.761422 0.000000 5 H 2.182041 1.092627 1.763250 1.766380 0.000000 6 C 1.517595 2.589878 3.513488 2.893933 2.877639 7 C 2.563801 2.972279 4.051384 2.934023 2.958968 8 C 3.837320 4.361486 5.440955 4.259566 4.270271 9 C 4.354079 5.244909 6.266995 5.276650 5.256350 10 C 3.809223 5.021040 5.919511 5.238003 5.194630 11 C 2.515797 3.871337 4.670633 4.226556 4.179243 12 H 2.697867 4.206536 4.803412 4.696063 4.632622 13 H 4.650042 5.968812 6.802493 6.231917 6.177568 14 C 5.875207 6.716365 7.757653 6.682652 6.660453 15 C 6.704233 7.758624 8.740127 7.812417 7.787931 16 H 7.740159 8.733354 9.738879 8.741066 8.715694 17 H 6.652035 7.794062 8.730929 7.800863 7.974373 18 H 6.653947 7.791021 8.725957 7.995403 7.772080 19 O 6.505401 7.165196 8.225890 7.181908 6.889621 20 H 6.274033 6.973744 7.998548 7.133583 6.625335 21 H 6.287998 7.010273 8.067925 6.805208 7.011624 22 H 4.705583 4.969830 6.061331 4.728257 4.755153 23 H 2.790217 2.597019 3.674550 2.350940 2.432152 24 H 1.095463 2.150865 2.462073 3.073264 2.528735 25 H 1.095955 2.150135 2.472651 2.517046 3.072514 6 7 8 9 10 6 C 0.000000 7 C 1.396219 0.000000 8 C 2.426021 1.389955 0.000000 9 C 2.837136 2.428942 1.396042 0.000000 10 C 2.431810 2.767858 2.388852 1.395530 0.000000 11 C 1.396190 2.386651 2.758006 2.423238 1.390305 12 H 2.147587 3.374714 3.843500 3.398320 2.140311 13 H 3.399357 3.850195 3.379943 2.155291 1.082659 14 C 4.357855 3.805866 2.511582 1.521702 2.571267 15 C 5.233462 5.005505 3.857246 2.576927 2.959334 16 H 6.250416 5.896477 4.647489 3.494222 4.035619 17 H 5.246781 5.181264 4.166734 2.863872 2.943993 18 H 5.247526 5.204688 4.197000 2.867652 2.907893 19 O 5.026676 4.272948 2.963885 2.436259 3.568578 20 H 4.852437 4.241533 3.102898 2.545747 3.439358 21 H 4.796414 4.075246 2.748289 2.130129 3.274590 22 H 3.402164 2.143517 1.084213 2.143839 3.373256 23 H 2.153580 1.082665 2.134128 3.397384 3.850246 24 H 2.130946 3.288612 4.457456 4.799805 4.072860 25 H 2.132175 3.242266 4.421268 4.797008 4.106921 11 12 13 14 15 11 C 0.000000 12 H 1.085581 0.000000 13 H 2.134293 2.440296 0.000000 14 C 3.842199 4.709656 2.803441 0.000000 15 C 4.349179 4.955116 2.589905 1.524488 0.000000 16 H 5.425537 6.045044 3.666709 2.143872 1.090379 17 H 4.258499 4.741932 2.417386 2.176416 1.092614 18 H 4.232342 4.698517 2.338064 2.178378 1.093531 19 O 4.709434 5.616144 3.867764 1.439528 2.436581 20 H 4.490330 5.329700 3.711951 1.966317 2.726221 21 H 4.444125 5.351837 3.574433 1.094038 2.135184 22 H 3.842164 4.927678 4.281459 2.683010 4.187067 23 H 3.377064 4.282722 4.932711 4.645694 5.953995 24 H 2.739923 2.625753 4.777502 6.297290 6.995877 25 H 2.793792 2.727188 4.829076 6.295076 6.999782 16 17 18 19 20 16 H 0.000000 17 H 1.770720 0.000000 18 H 1.766739 1.771772 0.000000 19 O 2.627535 3.387279 2.765418 0.000000 20 H 3.059525 3.719703 2.667019 0.964973 0.000000 21 H 2.443632 2.490945 3.060674 1.997059 2.800944 22 H 4.772269 4.616758 4.661036 2.777526 3.108892 23 H 6.779310 6.164550 6.199229 4.939084 4.940581 24 H 8.049813 6.993100 6.773522 6.847168 6.471321 25 H 8.053114 6.775698 7.004374 7.111550 6.959838 21 22 23 24 25 21 H 0.000000 22 H 2.643180 0.000000 23 H 4.784598 2.446682 0.000000 24 H 6.860818 5.369559 3.593112 0.000000 25 H 6.626140 5.319377 3.517361 1.742592 0.000000 Stoichiometry C10H14O Framework group C1[X(C10H14O)] Deg. of freedom 69 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 -3.215822 0.578553 0.119527 2 6 0 -4.120991 -0.650083 0.043703 3 1 0 -5.166989 -0.354395 0.146968 4 1 0 -4.019735 -1.170350 -0.911632 5 1 0 -3.898778 -1.364639 0.839860 6 6 0 -1.722898 0.327519 0.013449 7 6 0 -1.175165 -0.932909 -0.233003 8 6 0 0.199770 -1.111130 -0.331827 9 6 0 1.083200 -0.039925 -0.186903 10 6 0 0.538319 1.221133 0.058745 11 6 0 -0.837245 1.397181 0.157629 12 1 0 -1.230401 2.390539 0.350385 13 1 0 1.183900 2.082701 0.173093 14 6 0 2.577848 -0.303978 -0.295896 15 6 0 3.471889 0.926834 -0.196618 16 1 0 4.513635 0.617330 -0.285502 17 1 0 3.255570 1.643340 -0.992627 18 1 0 3.351232 1.434800 0.764227 19 8 0 2.988083 -1.304468 0.654352 20 1 0 2.682302 -1.031431 1.527920 21 1 0 2.765525 -0.784153 -1.260846 22 1 0 0.598874 -2.102234 -0.516076 23 1 0 -1.822595 -1.792389 -0.352556 24 1 0 -3.407838 1.106181 1.060154 25 1 0 -3.502799 1.281262 -0.671018 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0273553 0.5369987 0.4736926 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 403 symmetry adapted cartesian basis functions of A symmetry. There are 381 symmetry adapted basis functions of A symmetry. 381 basis functions, 574 primitive gaussians, 403 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 588.7864453059 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 381 RedAO= T EigKep= 1.02D-06 NBF= 381 NBsUse= 380 1.00D-06 EigRej= 7.15D-07 NBFU= 380 Initial guess from the checkpoint file: "/scratch/webmo-13362/402261/Gau-17395.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000019 0.000001 -0.000001 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) = -464.863938413 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0044 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 -0.000004707 -0.000001495 -0.000001349 2 6 0.000000609 -0.000006924 -0.000000102 3 1 0.000000145 -0.000006662 -0.000000538 4 1 -0.000000810 -0.000009666 0.000004023 5 1 -0.000000010 -0.000009075 -0.000003186 6 6 -0.000000176 0.000004250 0.000008427 7 6 0.000009190 -0.000005473 -0.000000606 8 6 -0.000006837 -0.000006611 -0.000008228 9 6 -0.000001500 0.000000023 0.000010816 10 6 0.000009205 0.000005894 -0.000000701 11 6 -0.000007997 0.000001229 -0.000006804 12 1 0.000001363 0.000009075 0.000001322 13 1 -0.000000846 0.000010284 0.000000381 14 6 -0.000000702 0.000004911 -0.000002733 15 6 -0.000002190 0.000005662 0.000000325 16 1 0.000000368 0.000006564 0.000000845 17 1 -0.000001050 0.000008222 0.000005765 18 1 0.000001613 0.000009041 -0.000002576 19 8 0.000001591 -0.000001587 -0.000006050 20 1 0.000002782 -0.000001039 -0.000008003 21 1 -0.000001386 -0.000002064 0.000005099 22 1 0.000001073 -0.000007839 0.000001490 23 1 -0.000001351 -0.000010627 0.000000542 24 1 0.000001868 0.000002102 -0.000002754 25 1 -0.000000244 0.000001807 0.000004596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010816 RMS 0.000005033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005918 RMS 0.000001361 Search for a local minimum. Step number 22 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -5.98D-08 DEPred=-1.02D-08 R= 5.85D+00 Trust test= 5.85D+00 RLast= 3.26D-03 DXMaxT set to 8.35D-01 ITU= 0 0 0 0 0 -1 1 1 1 0 1 1 0 1 1 0 0 1 1 1 ITU= 1 0 Eigenvalues --- 0.00009 0.00030 0.00237 0.00247 0.00302 Eigenvalues --- 0.01165 0.01377 0.01727 0.01755 0.01761 Eigenvalues --- 0.01768 0.01802 0.01861 0.01920 0.03490 Eigenvalues --- 0.04006 0.04739 0.05194 0.05304 0.05486 Eigenvalues --- 0.05560 0.06051 0.08573 0.09876 0.13220 Eigenvalues --- 0.14210 0.14915 0.15536 0.15888 0.15930 Eigenvalues --- 0.15998 0.16006 0.16032 0.16070 0.16112 Eigenvalues --- 0.16912 0.19627 0.20229 0.21997 0.22774 Eigenvalues --- 0.23017 0.23664 0.25656 0.26697 0.28412 Eigenvalues --- 0.28450 0.29689 0.31734 0.33681 0.34064 Eigenvalues --- 0.34679 0.34704 0.34754 0.34802 0.34813 Eigenvalues --- 0.34815 0.34825 0.34852 0.34902 0.34931 Eigenvalues --- 0.35133 0.37544 0.38204 0.38274 0.39040 Eigenvalues --- 0.41770 0.42307 0.46291 0.50968 Eigenvalue 1 is 8.83D-05 Eigenvector: D14 D12 D10 D15 D13 1 0.35758 0.35522 0.35425 0.33506 0.33270 D11 D41 D40 D39 D38 1 0.33174 -0.19975 -0.19769 -0.19682 -0.17425 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-4.90685664D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.93775 0.26556 -0.34529 0.47543 -0.33346 Iteration 1 RMS(Cart)= 0.00034762 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88740 0.00000 0.00000 0.00000 0.00000 2.88741 R2 2.86784 0.00000 -0.00001 0.00000 -0.00001 2.86783 R3 2.07013 0.00000 0.00000 0.00000 0.00000 2.07012 R4 2.07105 0.00000 0.00001 0.00000 0.00001 2.07106 R5 2.06336 0.00000 0.00000 0.00000 0.00000 2.06336 R6 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R7 2.06477 0.00000 0.00000 0.00000 0.00000 2.06477 R8 2.63847 0.00000 -0.00001 -0.00001 -0.00001 2.63846 R9 2.63842 0.00000 0.00000 0.00001 0.00001 2.63843 R10 2.62663 0.00000 0.00001 0.00001 0.00001 2.62665 R11 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R12 2.63814 -0.00001 -0.00001 -0.00001 -0.00002 2.63812 R13 2.04887 0.00000 0.00000 0.00000 0.00000 2.04886 R14 2.63717 0.00000 0.00001 0.00000 0.00001 2.63718 R15 2.87560 0.00000 0.00000 0.00000 0.00000 2.87561 R16 2.62730 -0.00001 -0.00001 -0.00001 -0.00001 2.62728 R17 2.04593 0.00000 0.00000 0.00000 0.00000 2.04593 R18 2.05145 0.00000 0.00000 0.00000 0.00000 2.05145 R19 2.88087 0.00000 0.00000 -0.00001 -0.00001 2.88085 R20 2.72031 0.00000 0.00001 0.00000 0.00000 2.72032 R21 2.06743 0.00000 -0.00001 0.00000 0.00000 2.06743 R22 2.06052 0.00000 0.00000 0.00000 0.00000 2.06051 R23 2.06474 0.00000 0.00000 0.00000 0.00000 2.06474 R24 2.06647 0.00000 0.00000 0.00000 0.00000 2.06648 R25 1.82353 0.00000 0.00001 -0.00001 0.00000 1.82353 A1 2.03342 0.00000 0.00000 0.00000 0.00000 2.03342 A2 1.90294 0.00000 0.00000 -0.00001 0.00000 1.90294 A3 1.90145 0.00000 -0.00001 0.00000 -0.00001 1.90144 A4 1.88822 0.00000 0.00000 0.00001 0.00000 1.88823 A5 1.88939 0.00000 0.00000 0.00001 0.00002 1.88941 A6 1.83864 0.00000 0.00001 -0.00001 0.00000 1.83864 A7 1.92310 0.00000 -0.00001 0.00000 -0.00001 1.92310 A8 1.95133 0.00000 0.00001 0.00000 0.00001 1.95134 A9 1.94898 0.00000 -0.00001 0.00000 -0.00001 1.94897 A10 1.87596 0.00000 -0.00001 0.00000 -0.00001 1.87595 A11 1.87865 0.00000 0.00002 0.00000 0.00002 1.87867 A12 1.88272 0.00000 0.00000 0.00000 0.00000 1.88271 A13 2.15027 0.00000 -0.00001 0.00000 0.00000 2.15027 A14 2.08297 0.00000 0.00001 0.00000 0.00001 2.08298 A15 2.04992 0.00000 0.00000 0.00000 0.00000 2.04991 A16 2.11339 0.00000 0.00000 0.00000 0.00000 2.11339 A17 2.09618 0.00000 0.00000 0.00000 0.00001 2.09619 A18 2.07361 0.00000 0.00000 -0.00001 -0.00001 2.07360 A19 2.11789 0.00000 0.00000 0.00000 0.00000 2.11789 A20 2.08681 0.00000 -0.00001 -0.00001 -0.00001 2.08680 A21 2.07844 0.00000 0.00000 0.00001 0.00001 2.07846 A22 2.05395 0.00000 0.00000 0.00000 0.00000 2.05395 A23 2.07256 0.00000 0.00000 0.00001 0.00001 2.07257 A24 2.15666 0.00000 0.00000 -0.00001 -0.00001 2.15665 A25 2.10976 0.00000 0.00000 0.00000 0.00000 2.10976 A26 2.10004 0.00000 0.00000 -0.00001 -0.00001 2.10003 A27 2.07338 0.00000 0.00000 0.00000 0.00001 2.07339 A28 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A29 2.08248 0.00000 -0.00001 -0.00001 -0.00002 2.08247 A30 2.07924 0.00000 0.00001 0.00001 0.00001 2.07925 A31 2.01669 0.00000 0.00001 0.00000 0.00000 2.01670 A32 1.93182 0.00000 -0.00002 0.00001 -0.00001 1.93181 A33 1.88371 0.00000 0.00001 -0.00001 0.00001 1.88372 A34 1.92945 0.00000 -0.00002 0.00000 -0.00002 1.92943 A35 1.88724 0.00000 0.00002 0.00000 0.00002 1.88726 A36 1.80112 0.00000 0.00000 0.00000 0.00000 1.80112 A37 1.90267 0.00000 0.00000 0.00000 0.00000 1.90268 A38 1.94539 0.00000 0.00000 0.00000 0.00000 1.94538 A39 1.94717 0.00000 0.00000 -0.00001 -0.00001 1.94716 A40 1.89221 0.00000 0.00002 0.00000 0.00001 1.89222 A41 1.88483 0.00000 0.00000 0.00000 0.00001 1.88483 A42 1.88986 0.00000 -0.00001 0.00001 0.00000 1.88985 A43 1.88665 0.00000 -0.00001 0.00000 -0.00001 1.88664 D1 3.12532 0.00000 -0.00023 -0.00003 -0.00025 3.12507 D2 -1.07287 0.00000 -0.00024 -0.00002 -0.00026 -1.07313 D3 1.03846 0.00000 -0.00024 -0.00003 -0.00027 1.03820 D4 0.98293 0.00000 -0.00022 -0.00003 -0.00025 0.98268 D5 3.06793 0.00000 -0.00024 -0.00003 -0.00026 3.06767 D6 -1.10392 0.00000 -0.00024 -0.00003 -0.00027 -1.10419 D7 -1.01513 0.00000 -0.00023 -0.00001 -0.00024 -1.01537 D8 1.06987 0.00000 -0.00024 -0.00001 -0.00025 1.06962 D9 -3.10198 0.00000 -0.00024 -0.00001 -0.00025 -3.10224 D10 0.07572 0.00000 0.00064 0.00007 0.00071 0.07643 D11 -3.07343 0.00000 0.00062 0.00009 0.00072 -3.07271 D12 2.22575 0.00000 0.00064 0.00007 0.00071 2.22646 D13 -0.92341 0.00000 0.00062 0.00009 0.00072 -0.92269 D14 -2.07328 0.00000 0.00065 0.00006 0.00072 -2.07256 D15 1.06076 0.00000 0.00063 0.00009 0.00072 1.06148 D16 3.13288 0.00000 -0.00004 0.00000 -0.00003 3.13285 D17 -0.00678 0.00000 -0.00007 0.00001 -0.00006 -0.00684 D18 -0.00129 0.00000 -0.00002 -0.00002 -0.00004 -0.00133 D19 -3.14095 0.00000 -0.00005 -0.00002 -0.00006 -3.14101 D20 -3.13283 0.00000 0.00005 0.00000 0.00005 -3.13278 D21 0.00752 0.00000 0.00004 -0.00001 0.00003 0.00754 D22 0.00163 0.00000 0.00004 0.00003 0.00006 0.00169 D23 -3.14120 0.00000 0.00002 0.00001 0.00003 -3.14117 D24 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D25 3.13326 0.00000 0.00002 0.00000 0.00002 3.13328 D26 3.14132 0.00000 0.00003 0.00000 0.00002 3.14135 D27 -0.01024 0.00000 0.00005 -0.00001 0.00004 -0.01020 D28 -0.00220 0.00000 0.00001 0.00001 0.00002 -0.00218 D29 3.13363 0.00000 0.00002 0.00000 0.00002 3.13365 D30 -3.13387 0.00000 -0.00002 0.00002 0.00000 -3.13387 D31 0.00196 0.00000 -0.00001 0.00001 0.00000 0.00197 D32 0.00253 0.00000 0.00001 -0.00001 0.00000 0.00253 D33 -3.13602 0.00000 -0.00001 0.00000 -0.00001 -3.13603 D34 -3.13301 0.00000 0.00000 0.00000 0.00000 -3.13301 D35 0.01163 0.00000 -0.00002 0.00001 -0.00001 0.01162 D36 3.08971 0.00000 0.00017 -0.00012 0.00005 3.08976 D37 -0.98374 0.00000 0.00013 -0.00012 0.00001 -0.98373 D38 0.97538 0.00000 0.00013 -0.00012 0.00001 0.97539 D39 -0.05800 0.00000 0.00018 -0.00013 0.00004 -0.05795 D40 2.15173 0.00000 0.00014 -0.00013 0.00001 2.15174 D41 -2.17233 0.00000 0.00014 -0.00013 0.00001 -2.17232 D42 -0.00232 0.00000 -0.00003 -0.00001 -0.00004 -0.00237 D43 3.14051 0.00000 -0.00002 0.00000 -0.00001 3.14049 D44 3.13627 0.00000 -0.00001 -0.00002 -0.00003 3.13624 D45 -0.00408 0.00000 0.00000 0.00000 0.00000 -0.00408 D46 3.13972 0.00000 -0.00005 0.00004 -0.00001 3.13971 D47 -1.05537 0.00000 -0.00003 0.00003 0.00000 -1.05537 D48 1.05969 0.00000 -0.00006 0.00004 -0.00002 1.05967 D49 0.92880 0.00000 -0.00002 0.00003 0.00001 0.92881 D50 3.01688 0.00000 0.00000 0.00002 0.00003 3.01691 D51 -1.15124 0.00000 -0.00002 0.00003 0.00001 -1.15123 D52 -1.03103 0.00000 -0.00002 0.00003 0.00002 -1.03102 D53 1.05705 0.00000 0.00000 0.00003 0.00003 1.05708 D54 -3.11107 0.00000 -0.00002 0.00003 0.00001 -3.11105 D55 -0.92539 0.00000 -0.00002 -0.00001 -0.00003 -0.92542 D56 1.33192 0.00000 -0.00004 -0.00001 -0.00005 1.33187 D57 -2.93681 0.00000 -0.00003 -0.00001 -0.00004 -2.93684 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001314 0.001800 YES RMS Displacement 0.000348 0.001200 YES Predicted change in Energy=-1.495389D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5279 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5176 -DE/DX = 0.0 ! ! R3 R(1,24) 1.0955 -DE/DX = 0.0 ! ! R4 R(1,25) 1.096 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0919 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0925 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0926 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3962 -DE/DX = 0.0 ! ! R9 R(6,11) 1.3962 -DE/DX = 0.0 ! ! R10 R(7,8) 1.39 -DE/DX = 0.0 ! ! R11 R(7,23) 1.0827 -DE/DX = 0.0 ! ! R12 R(8,9) 1.396 -DE/DX = 0.0 ! ! R13 R(8,22) 1.0842 -DE/DX = 0.0 ! ! R14 R(9,10) 1.3955 -DE/DX = 0.0 ! ! R15 R(9,14) 1.5217 -DE/DX = 0.0 ! ! R16 R(10,11) 1.3903 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0827 -DE/DX = 0.0 ! ! R18 R(11,12) 1.0856 -DE/DX = 0.0 ! ! R19 R(14,15) 1.5245 -DE/DX = 0.0 ! ! R20 R(14,19) 1.4395 -DE/DX = 0.0 ! ! R21 R(14,21) 1.094 -DE/DX = 0.0 ! ! R22 R(15,16) 1.0904 -DE/DX = 0.0 ! ! R23 R(15,17) 1.0926 -DE/DX = 0.0 ! ! R24 R(15,18) 1.0935 -DE/DX = 0.0 ! ! R25 R(19,20) 0.965 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.5063 -DE/DX = 0.0 ! ! A2 A(2,1,24) 109.0304 -DE/DX = 0.0 ! ! A3 A(2,1,25) 108.9452 -DE/DX = 0.0 ! ! A4 A(6,1,24) 108.1873 -DE/DX = 0.0 ! ! A5 A(6,1,25) 108.2543 -DE/DX = 0.0 ! ! A6 A(24,1,25) 105.3463 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.1856 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.8028 -DE/DX = 0.0 ! ! A9 A(1,2,5) 111.6682 -DE/DX = 0.0 ! ! A10 A(3,2,4) 107.4844 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.6388 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.8717 -DE/DX = 0.0 ! ! A13 A(1,6,7) 123.2016 -DE/DX = 0.0 ! ! A14 A(1,6,11) 119.3455 -DE/DX = 0.0 ! ! A15 A(7,6,11) 117.4516 -DE/DX = 0.0 ! ! A16 A(6,7,8) 121.0883 -DE/DX = 0.0 ! ! A17 A(6,7,23) 120.1024 -DE/DX = 0.0 ! ! A18 A(8,7,23) 118.8092 -DE/DX = 0.0 ! ! A19 A(7,8,9) 121.346 -DE/DX = 0.0 ! ! A20 A(7,8,22) 119.5656 -DE/DX = 0.0 ! ! A21 A(9,8,22) 119.086 -DE/DX = 0.0 ! ! A22 A(8,9,10) 117.6826 -DE/DX = 0.0 ! ! A23 A(8,9,14) 118.7491 -DE/DX = 0.0 ! ! A24 A(10,9,14) 123.5674 -DE/DX = 0.0 ! ! A25 A(9,10,11) 120.8806 -DE/DX = 0.0 ! ! A26 A(9,10,13) 120.3232 -DE/DX = 0.0 ! ! A27 A(11,10,13) 118.7959 -DE/DX = 0.0 ! ! A28 A(6,11,10) 121.5508 -DE/DX = 0.0 ! ! A29 A(6,11,12) 119.3175 -DE/DX = 0.0 ! ! A30 A(10,11,12) 119.1317 -DE/DX = 0.0 ! ! A31 A(9,14,15) 115.5479 -DE/DX = 0.0 ! ! A32 A(9,14,19) 110.6852 -DE/DX = 0.0 ! ! A33 A(9,14,21) 107.9285 -DE/DX = 0.0 ! ! A34 A(15,14,19) 110.5492 -DE/DX = 0.0 ! ! A35 A(15,14,21) 108.1308 -DE/DX = 0.0 ! ! A36 A(19,14,21) 103.1967 -DE/DX = 0.0 ! ! A37 A(14,15,16) 109.0152 -DE/DX = 0.0 ! ! A38 A(14,15,17) 111.4625 -DE/DX = 0.0 ! ! A39 A(14,15,18) 111.5644 -DE/DX = 0.0 ! ! A40 A(16,15,17) 108.4155 -DE/DX = 0.0 ! ! A41 A(16,15,18) 107.9926 -DE/DX = 0.0 ! ! A42 A(17,15,18) 108.2808 -DE/DX = 0.0 ! ! A43 A(14,19,20) 108.097 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 179.0677 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -61.4709 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 59.4995 -DE/DX = 0.0 ! ! D4 D(24,1,2,3) 56.318 -DE/DX = 0.0 ! ! D5 D(24,1,2,4) 175.7794 -DE/DX = 0.0 ! ! D6 D(24,1,2,5) -63.2502 -DE/DX = 0.0 ! ! D7 D(25,1,2,3) -58.1624 -DE/DX = 0.0 ! ! D8 D(25,1,2,4) 61.299 -DE/DX = 0.0 ! ! D9 D(25,1,2,5) -177.7306 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 4.3385 -DE/DX = 0.0 ! ! D11 D(2,1,6,11) -176.0946 -DE/DX = 0.0 ! ! D12 D(24,1,6,7) 127.5258 -DE/DX = 0.0 ! ! D13 D(24,1,6,11) -52.9072 -DE/DX = 0.0 ! ! D14 D(25,1,6,7) -118.7901 -DE/DX = 0.0 ! ! D15 D(25,1,6,11) 60.7769 -DE/DX = 0.0 ! ! D16 D(1,6,7,8) 179.5009 -DE/DX = 0.0 ! ! D17 D(1,6,7,23) -0.3884 -DE/DX = 0.0 ! ! D18 D(11,6,7,8) -0.0737 -DE/DX = 0.0 ! ! D19 D(11,6,7,23) -179.963 -DE/DX = 0.0 ! ! D20 D(1,6,11,10) -179.4981 -DE/DX = 0.0 ! ! D21 D(1,6,11,12) 0.4308 -DE/DX = 0.0 ! ! D22 D(7,6,11,10) 0.0935 -DE/DX = 0.0 ! ! D23 D(7,6,11,12) -179.9775 -DE/DX = 0.0 ! ! D24 D(6,7,8,9) 0.0939 -DE/DX = 0.0 ! ! D25 D(6,7,8,22) 179.5226 -DE/DX = 0.0 ! ! D26 D(23,7,8,9) 179.9846 -DE/DX = 0.0 ! ! D27 D(23,7,8,22) -0.5867 -DE/DX = 0.0 ! ! D28 D(7,8,9,10) -0.1262 -DE/DX = 0.0 ! ! D29 D(7,8,9,14) 179.5439 -DE/DX = 0.0 ! ! D30 D(22,8,9,10) -179.5576 -DE/DX = 0.0 ! ! D31 D(22,8,9,14) 0.1125 -DE/DX = 0.0 ! ! D32 D(8,9,10,11) 0.1449 -DE/DX = 0.0 ! ! D33 D(8,9,10,13) -179.6808 -DE/DX = 0.0 ! ! D34 D(14,9,10,11) -179.508 -DE/DX = 0.0 ! ! D35 D(14,9,10,13) 0.6663 -DE/DX = 0.0 ! ! D36 D(8,9,14,15) 177.0276 -DE/DX = 0.0 ! ! D37 D(8,9,14,19) -56.3643 -DE/DX = 0.0 ! ! D38 D(8,9,14,21) 55.8852 -DE/DX = 0.0 ! ! D39 D(10,9,14,15) -3.323 -DE/DX = 0.0 ! ! D40 D(10,9,14,19) 123.2851 -DE/DX = 0.0 ! ! D41 D(10,9,14,21) -124.4654 -DE/DX = 0.0 ! ! D42 D(9,10,11,6) -0.1332 -DE/DX = 0.0 ! ! D43 D(9,10,11,12) 179.9378 -DE/DX = 0.0 ! ! D44 D(13,10,11,6) 179.6951 -DE/DX = 0.0 ! ! D45 D(13,10,11,12) -0.2339 -DE/DX = 0.0 ! ! D46 D(9,14,15,16) 179.893 -DE/DX = 0.0 ! ! D47 D(9,14,15,17) -60.4685 -DE/DX = 0.0 ! ! D48 D(9,14,15,18) 60.7158 -DE/DX = 0.0 ! ! D49 D(19,14,15,16) 53.216 -DE/DX = 0.0 ! ! D50 D(19,14,15,17) 172.8546 -DE/DX = 0.0 ! ! D51 D(19,14,15,18) -65.9611 -DE/DX = 0.0 ! ! D52 D(21,14,15,16) -59.0738 -DE/DX = 0.0 ! ! D53 D(21,14,15,17) 60.5647 -DE/DX = 0.0 ! ! D54 D(21,14,15,18) -178.251 -DE/DX = 0.0 ! ! D55 D(9,14,19,20) -53.0208 -DE/DX = 0.0 ! ! D56 D(15,14,19,20) 76.3136 -DE/DX = 0.0 ! ! D57 D(21,14,19,20) -168.2666 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094810 0.001377 0.054336 2 6 0 0.068006 -0.062436 1.572244 3 1 0 1.127134 -0.070750 1.837548 4 1 0 -0.387247 0.799407 2.065767 5 1 0 -0.384787 -0.965301 1.988955 6 6 0 -1.517079 -0.002246 -0.475036 7 6 0 -2.641044 0.028451 0.352724 8 6 0 -3.924825 0.034073 -0.180052 9 6 0 -4.138822 0.007356 -1.559337 10 6 0 -3.017094 -0.022589 -2.388995 11 6 0 -1.733840 -0.028563 -1.854046 12 1 0 -0.881374 -0.053136 -2.525748 13 1 0 -3.133522 -0.038791 -3.465253 14 6 0 -5.569355 0.004603 -2.078129 15 6 0 -5.718796 0.046101 -3.594708 16 1 0 -6.779433 0.038366 -3.847524 17 1 0 -5.270096 0.948827 -4.016085 18 1 0 -5.252283 -0.822081 -4.068454 19 8 0 -6.307731 -1.101784 -1.527719 20 1 0 -5.808137 -1.909701 -1.697568 21 1 0 -6.080312 0.877757 -1.661662 22 1 0 -4.780313 0.050293 0.485827 23 1 0 -2.522594 0.050192 1.428670 24 1 0 0.440549 -0.840516 -0.398042 25 1 0 0.408547 0.900035 -0.320046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527948 0.000000 3 H 2.162914 1.091882 0.000000 4 H 2.183627 1.092518 1.761422 0.000000 5 H 2.182041 1.092627 1.763250 1.766380 0.000000 6 C 1.517595 2.589878 3.513488 2.893933 2.877639 7 C 2.563801 2.972279 4.051384 2.934023 2.958968 8 C 3.837320 4.361486 5.440955 4.259566 4.270271 9 C 4.354079 5.244909 6.266995 5.276650 5.256350 10 C 3.809223 5.021040 5.919511 5.238003 5.194630 11 C 2.515797 3.871337 4.670633 4.226556 4.179243 12 H 2.697867 4.206536 4.803412 4.696063 4.632622 13 H 4.650042 5.968812 6.802493 6.231917 6.177568 14 C 5.875207 6.716365 7.757653 6.682652 6.660453 15 C 6.704233 7.758624 8.740127 7.812417 7.787931 16 H 7.740159 8.733354 9.738879 8.741066 8.715694 17 H 6.652035 7.794062 8.730929 7.800863 7.974373 18 H 6.653947 7.791021 8.725957 7.995403 7.772080 19 O 6.505401 7.165196 8.225890 7.181908 6.889621 20 H 6.274033 6.973744 7.998548 7.133583 6.625335 21 H 6.287998 7.010273 8.067925 6.805208 7.011624 22 H 4.705583 4.969830 6.061331 4.728257 4.755153 23 H 2.790217 2.597019 3.674550 2.350940 2.432152 24 H 1.095463 2.150865 2.462073 3.073264 2.528735 25 H 1.095955 2.150135 2.472651 2.517046 3.072514 6 7 8 9 10 6 C 0.000000 7 C 1.396219 0.000000 8 C 2.426021 1.389955 0.000000 9 C 2.837136 2.428942 1.396042 0.000000 10 C 2.431810 2.767858 2.388852 1.395530 0.000000 11 C 1.396190 2.386651 2.758006 2.423238 1.390305 12 H 2.147587 3.374714 3.843500 3.398320 2.140311 13 H 3.399357 3.850195 3.379943 2.155291 1.082659 14 C 4.357855 3.805866 2.511582 1.521702 2.571267 15 C 5.233462 5.005505 3.857246 2.576927 2.959334 16 H 6.250416 5.896477 4.647489 3.494222 4.035619 17 H 5.246781 5.181264 4.166734 2.863872 2.943993 18 H 5.247526 5.204688 4.197000 2.867652 2.907893 19 O 5.026676 4.272948 2.963885 2.436259 3.568578 20 H 4.852437 4.241533 3.102898 2.545747 3.439358 21 H 4.796414 4.075246 2.748289 2.130129 3.274590 22 H 3.402164 2.143517 1.084213 2.143839 3.373256 23 H 2.153580 1.082665 2.134128 3.397384 3.850246 24 H 2.130946 3.288612 4.457456 4.799805 4.072860 25 H 2.132175 3.242266 4.421268 4.797008 4.106921 11 12 13 14 15 11 C 0.000000 12 H 1.085581 0.000000 13 H 2.134293 2.440296 0.000000 14 C 3.842199 4.709656 2.803441 0.000000 15 C 4.349179 4.955116 2.589905 1.524488 0.000000 16 H 5.425537 6.045044 3.666709 2.143872 1.090379 17 H 4.258499 4.741932 2.417386 2.176416 1.092614 18 H 4.232342 4.698517 2.338064 2.178378 1.093531 19 O 4.709434 5.616144 3.867764 1.439528 2.436581 20 H 4.490330 5.329700 3.711951 1.966317 2.726221 21 H 4.444125 5.351837 3.574433 1.094038 2.135184 22 H 3.842164 4.927678 4.281459 2.683010 4.187067 23 H 3.377064 4.282722 4.932711 4.645694 5.953995 24 H 2.739923 2.625753 4.777502 6.297290 6.995877 25 H 2.793792 2.727188 4.829076 6.295076 6.999782 16 17 18 19 20 16 H 0.000000 17 H 1.770720 0.000000 18 H 1.766739 1.771772 0.000000 19 O 2.627535 3.387279 2.765418 0.000000 20 H 3.059525 3.719703 2.667019 0.964973 0.000000 21 H 2.443632 2.490945 3.060674 1.997059 2.800944 22 H 4.772269 4.616758 4.661036 2.777526 3.108892 23 H 6.779310 6.164550 6.199229 4.939084 4.940581 24 H 8.049813 6.993100 6.773522 6.847168 6.471321 25 H 8.053114 6.775698 7.004374 7.111550 6.959838 21 22 23 24 25 21 H 0.000000 22 H 2.643180 0.000000 23 H 4.784598 2.446682 0.000000 24 H 6.860818 5.369559 3.593112 0.000000 25 H 6.626140 5.319377 3.517361 1.742592 0.000000 Stoichiometry C10H14O Framework group C1[X(C10H14O)] Deg. of freedom 69 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 -3.215822 0.578553 0.119527 2 6 0 -4.120991 -0.650083 0.043703 3 1 0 -5.166989 -0.354395 0.146968 4 1 0 -4.019735 -1.170350 -0.911632 5 1 0 -3.898778 -1.364639 0.839860 6 6 0 -1.722898 0.327519 0.013449 7 6 0 -1.175165 -0.932909 -0.233003 8 6 0 0.199770 -1.111130 -0.331827 9 6 0 1.083200 -0.039925 -0.186903 10 6 0 0.538319 1.221133 0.058745 11 6 0 -0.837245 1.397181 0.157629 12 1 0 -1.230401 2.390539 0.350385 13 1 0 1.183900 2.082701 0.173093 14 6 0 2.577848 -0.303978 -0.295896 15 6 0 3.471889 0.926834 -0.196618 16 1 0 4.513635 0.617330 -0.285502 17 1 0 3.255570 1.643340 -0.992627 18 1 0 3.351232 1.434800 0.764227 19 8 0 2.988083 -1.304468 0.654352 20 1 0 2.682302 -1.031431 1.527920 21 1 0 2.765525 -0.784153 -1.260846 22 1 0 0.598874 -2.102234 -0.516076 23 1 0 -1.822595 -1.792389 -0.352556 24 1 0 -3.407838 1.106181 1.060154 25 1 0 -3.502799 1.281262 -0.671018 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0273553 0.5369987 0.4736926 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12185 -10.22799 -10.18294 -10.17843 -10.17755 Alpha occ. eigenvalues -- -10.17504 -10.17203 -10.17198 -10.17130 -10.16474 Alpha occ. eigenvalues -- -10.16273 -1.02216 -0.86540 -0.80094 -0.76129 Alpha occ. eigenvalues -- -0.75009 -0.71973 -0.65585 -0.61767 -0.60808 Alpha occ. eigenvalues -- -0.57421 -0.52465 -0.48338 -0.46906 -0.45754 Alpha occ. eigenvalues -- -0.45669 -0.44720 -0.43545 -0.42033 -0.40288 Alpha occ. eigenvalues -- -0.38536 -0.38040 -0.37444 -0.37260 -0.34910 Alpha occ. eigenvalues -- -0.34891 -0.33988 -0.32355 -0.28548 -0.25834 Alpha occ. eigenvalues -- -0.24248 Alpha virt. eigenvalues -- -0.02316 -0.01316 0.00139 0.00982 0.01707 Alpha virt. eigenvalues -- 0.02562 0.03000 0.03138 0.04154 0.04763 Alpha virt. eigenvalues -- 0.05329 0.05987 0.06527 0.07263 0.07691 Alpha virt. eigenvalues -- 0.08238 0.08770 0.09212 0.10474 0.10706 Alpha virt. eigenvalues -- 0.10801 0.11960 0.12347 0.13180 0.13490 Alpha virt. eigenvalues -- 0.13791 0.14137 0.14835 0.15659 0.16170 Alpha virt. eigenvalues -- 0.17109 0.17857 0.18250 0.18388 0.18846 Alpha virt. eigenvalues -- 0.19267 0.19337 0.19699 0.19984 0.20610 Alpha virt. eigenvalues -- 0.20792 0.21302 0.21540 0.22456 0.22816 Alpha virt. eigenvalues -- 0.23693 0.23874 0.24521 0.24641 0.24737 Alpha virt. eigenvalues -- 0.25233 0.25831 0.26322 0.27331 0.28041 Alpha virt. eigenvalues -- 0.28210 0.28997 0.30064 0.30371 0.31073 Alpha virt. eigenvalues -- 0.31574 0.32065 0.32765 0.33912 0.34661 Alpha virt. eigenvalues -- 0.35887 0.36881 0.38871 0.39195 0.39608 Alpha virt. eigenvalues -- 0.45022 0.45398 0.45927 0.46642 0.48523 Alpha virt. eigenvalues -- 0.49636 0.50899 0.51739 0.52180 0.52510 Alpha virt. eigenvalues -- 0.52832 0.53632 0.54738 0.55014 0.55298 Alpha virt. eigenvalues -- 0.56772 0.57327 0.58177 0.59563 0.60058 Alpha virt. eigenvalues -- 0.60306 0.61085 0.61916 0.62385 0.63693 Alpha virt. eigenvalues -- 0.63873 0.64184 0.64976 0.65153 0.66187 Alpha virt. eigenvalues -- 0.66502 0.67259 0.67966 0.69135 0.69654 Alpha virt. eigenvalues -- 0.70425 0.70995 0.71921 0.72877 0.74117 Alpha virt. eigenvalues -- 0.74843 0.75838 0.76837 0.77932 0.79051 Alpha virt. eigenvalues -- 0.79430 0.81524 0.82273 0.83514 0.84030 Alpha virt. eigenvalues -- 0.84671 0.85616 0.87419 0.87818 0.89480 Alpha virt. eigenvalues -- 0.89567 0.91789 0.93339 0.96059 0.96786 Alpha virt. eigenvalues -- 0.98650 1.00773 1.01766 1.01935 1.05181 Alpha virt. eigenvalues -- 1.06224 1.06901 1.07837 1.09816 1.10514 Alpha virt. eigenvalues -- 1.12211 1.12986 1.14776 1.16886 1.18174 Alpha virt. eigenvalues -- 1.18462 1.18946 1.21210 1.23126 1.23807 Alpha virt. eigenvalues -- 1.25808 1.26419 1.28631 1.28977 1.30572 Alpha virt. eigenvalues -- 1.31588 1.32352 1.33432 1.34086 1.34817 Alpha virt. eigenvalues -- 1.37242 1.38893 1.39766 1.40479 1.42669 Alpha virt. eigenvalues -- 1.44655 1.45800 1.46395 1.47117 1.49288 Alpha virt. eigenvalues -- 1.51299 1.52944 1.58563 1.63076 1.65072 Alpha virt. eigenvalues -- 1.67065 1.68917 1.70096 1.71215 1.72529 Alpha virt. eigenvalues -- 1.74933 1.75244 1.76824 1.77849 1.78899 Alpha virt. eigenvalues -- 1.80014 1.82439 1.84662 1.86119 1.90191 Alpha virt. eigenvalues -- 1.93042 1.94478 1.95395 1.99495 2.00785 Alpha virt. eigenvalues -- 2.03916 2.07375 2.09308 2.11876 2.16706 Alpha virt. eigenvalues -- 2.18442 2.19822 2.20599 2.22936 2.24144 Alpha virt. eigenvalues -- 2.24555 2.26897 2.28874 2.31973 2.34097 Alpha virt. eigenvalues -- 2.36314 2.37118 2.38358 2.40172 2.41703 Alpha virt. eigenvalues -- 2.44843 2.44991 2.47462 2.49848 2.52342 Alpha virt. eigenvalues -- 2.54214 2.56855 2.62464 2.63563 2.64283 Alpha virt. eigenvalues -- 2.67503 2.70360 2.73471 2.74464 2.75852 Alpha virt. eigenvalues -- 2.76521 2.77592 2.78055 2.80056 2.86570 Alpha virt. eigenvalues -- 2.87705 2.88540 2.89385 2.89970 2.93248 Alpha virt. eigenvalues -- 2.93608 2.97769 2.99032 3.00841 3.04090 Alpha virt. eigenvalues -- 3.06451 3.08132 3.10781 3.12527 3.15913 Alpha virt. eigenvalues -- 3.18134 3.18938 3.20033 3.24377 3.25346 Alpha virt. eigenvalues -- 3.26191 3.27763 3.30427 3.31023 3.32867 Alpha virt. eigenvalues -- 3.33652 3.37879 3.38702 3.40895 3.42680 Alpha virt. eigenvalues -- 3.43247 3.43697 3.44675 3.45572 3.46849 Alpha virt. eigenvalues -- 3.49997 3.50792 3.52056 3.52535 3.53538 Alpha virt. eigenvalues -- 3.54648 3.57714 3.58493 3.59522 3.61122 Alpha virt. eigenvalues -- 3.61838 3.63073 3.64224 3.66541 3.66610 Alpha virt. eigenvalues -- 3.67527 3.68543 3.70216 3.71934 3.73711 Alpha virt. eigenvalues -- 3.75952 3.77877 3.82345 3.83412 3.84850 Alpha virt. eigenvalues -- 3.89913 3.92127 3.94893 3.97691 4.00914 Alpha virt. eigenvalues -- 4.06056 4.10673 4.12074 4.13873 4.15142 Alpha virt. eigenvalues -- 4.19976 4.20961 4.21589 4.22921 4.24099 Alpha virt. eigenvalues -- 4.28505 4.30089 4.48110 4.52291 4.56100 Alpha virt. eigenvalues -- 4.67943 4.70177 4.84257 4.95325 5.13765 Alpha virt. eigenvalues -- 5.32029 5.42520 5.76647 6.90328 7.01001 Alpha virt. eigenvalues -- 7.06634 7.19158 7.35225 23.66890 23.89799 Alpha virt. eigenvalues -- 23.92725 24.00571 24.03872 24.03890 24.12678 Alpha virt. eigenvalues -- 24.14990 24.19763 24.25584 49.99447 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.057801 -0.099640 -0.017261 -0.045154 -0.049524 -0.663917 2 C -0.099640 5.383380 0.378044 0.433960 0.430827 0.141930 3 H -0.017261 0.378044 0.567526 -0.027494 -0.026728 0.020292 4 H -0.045154 0.433960 -0.027494 0.569939 -0.038878 -0.021394 5 H -0.049524 0.430827 -0.026728 -0.038878 0.565350 -0.018762 6 C -0.663917 0.141930 0.020292 -0.021394 -0.018762 6.899465 7 C 0.249851 0.129848 -0.005262 -0.011847 -0.010144 0.364763 8 C 0.229037 0.011689 -0.002111 0.011563 0.010161 -0.335995 9 C -0.042727 -0.002645 -0.000156 -0.000179 0.000646 -1.024293 10 C -0.315915 0.018072 0.000593 -0.003337 -0.001850 0.363433 11 C 0.192282 -0.263621 0.002837 0.009734 0.013138 -0.320060 12 H -0.005245 0.001301 -0.000045 0.000033 0.000037 -0.058683 13 H 0.000777 0.000091 0.000000 -0.000001 0.000000 0.029424 14 C 0.094987 -0.011591 -0.000016 0.000283 0.000352 -0.110675 15 C -0.009072 0.001373 -0.000001 -0.000001 -0.000010 0.001923 16 H -0.000058 0.000000 0.000000 0.000000 0.000000 -0.000415 17 H 0.000489 0.000002 0.000000 0.000000 0.000000 0.002039 18 H 0.000566 -0.000020 0.000000 0.000000 0.000000 0.000188 19 O -0.002784 0.000403 0.000000 -0.000003 0.000004 0.002629 20 H 0.000260 -0.000016 0.000000 0.000000 0.000000 -0.002195 21 H 0.000841 -0.000083 0.000000 0.000000 0.000000 0.002198 22 H -0.003397 0.001540 -0.000002 0.000028 0.000022 0.024879 23 H 0.007760 -0.014152 0.000154 -0.000781 -0.000799 -0.123545 24 H 0.432894 -0.033876 -0.006343 0.008599 -0.007458 -0.062291 25 H 0.423629 -0.027098 -0.005256 -0.008280 0.008568 -0.042473 7 8 9 10 11 12 1 C 0.249851 0.229037 -0.042727 -0.315915 0.192282 -0.005245 2 C 0.129848 0.011689 -0.002645 0.018072 -0.263621 0.001301 3 H -0.005262 -0.002111 -0.000156 0.000593 0.002837 -0.000045 4 H -0.011847 0.011563 -0.000179 -0.003337 0.009734 0.000033 5 H -0.010144 0.010161 0.000646 -0.001850 0.013138 0.000037 6 C 0.364763 -0.335995 -1.024293 0.363433 -0.320060 -0.058683 7 C 7.248554 -0.043721 0.198276 0.285368 -1.506372 0.034469 8 C -0.043721 7.846361 0.270553 -2.465149 0.552291 -0.012228 9 C 0.198276 0.270553 8.528210 -1.128405 -0.212113 0.019822 10 C 0.285368 -2.465149 -1.128405 8.726295 0.024343 -0.016815 11 C -1.506372 0.552291 -0.212113 0.024343 6.974207 0.369312 12 H 0.034469 -0.012228 0.019822 -0.016815 0.369312 0.594560 13 H -0.004093 0.018107 -0.088499 0.389536 -0.000239 -0.006837 14 C -0.460667 -0.229071 -1.851923 0.999585 0.078861 -0.003250 15 C 0.051633 -0.190470 0.412874 -0.008593 0.043508 0.000808 16 H 0.000506 0.002456 0.015530 -0.005992 -0.001620 -0.000002 17 H -0.004170 -0.018248 -0.036395 0.028385 0.018968 0.000004 18 H -0.003721 0.048404 -0.003894 -0.059353 0.004170 0.000039 19 O 0.046528 -0.118715 0.021138 0.072919 -0.002057 0.000023 20 H -0.014517 0.010817 0.026747 -0.040352 0.001415 0.000010 21 H -0.012174 0.025151 -0.074436 -0.042011 0.001826 0.000024 22 H -0.024938 0.361932 -0.028758 0.029994 -0.003466 0.000100 23 H 0.405230 0.007796 0.036117 -0.005663 0.013966 -0.000477 24 H 0.008419 0.002543 0.001753 -0.008791 -0.021470 0.002582 25 H 0.006214 0.007683 0.000051 -0.016995 -0.034458 0.002041 13 14 15 16 17 18 1 C 0.000777 0.094987 -0.009072 -0.000058 0.000489 0.000566 2 C 0.000091 -0.011591 0.001373 0.000000 0.000002 -0.000020 3 H 0.000000 -0.000016 -0.000001 0.000000 0.000000 0.000000 4 H -0.000001 0.000283 -0.000001 0.000000 0.000000 0.000000 5 H 0.000000 0.000352 -0.000010 0.000000 0.000000 0.000000 6 C 0.029424 -0.110675 0.001923 -0.000415 0.002039 0.000188 7 C -0.004093 -0.460667 0.051633 0.000506 -0.004170 -0.003721 8 C 0.018107 -0.229071 -0.190470 0.002456 -0.018248 0.048404 9 C -0.088499 -1.851923 0.412874 0.015530 -0.036395 -0.003894 10 C 0.389536 0.999585 -0.008593 -0.005992 0.028385 -0.059353 11 C -0.000239 0.078861 0.043508 -0.001620 0.018968 0.004170 12 H -0.006837 -0.003250 0.000808 -0.000002 0.000004 0.000039 13 H 0.590972 -0.005675 -0.011550 0.000192 -0.001482 -0.000275 14 C -0.005675 7.568972 -0.432134 -0.044702 -0.053720 -0.005241 15 C -0.011550 -0.432134 5.456821 0.414356 0.435697 0.390772 16 H 0.000192 -0.044702 0.414356 0.543739 -0.025380 -0.026761 17 H -0.001482 -0.053720 0.435697 -0.025380 0.558121 -0.036419 18 H -0.000275 -0.005241 0.390772 -0.026761 -0.036419 0.569410 19 O 0.000022 0.133814 -0.070597 -0.000395 0.009308 -0.009526 20 H 0.000159 0.073503 -0.017691 -0.000703 -0.000922 0.003942 21 H 0.000000 0.491699 -0.057942 -0.007753 -0.004803 0.008411 22 H -0.000451 -0.025054 0.002081 -0.000035 0.000018 0.000051 23 H 0.000123 0.002161 -0.000021 0.000000 0.000000 0.000000 24 H -0.000031 0.000155 0.000002 0.000000 0.000000 0.000000 25 H -0.000007 0.000433 -0.000032 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C -0.002784 0.000260 0.000841 -0.003397 0.007760 0.432894 2 C 0.000403 -0.000016 -0.000083 0.001540 -0.014152 -0.033876 3 H 0.000000 0.000000 0.000000 -0.000002 0.000154 -0.006343 4 H -0.000003 0.000000 0.000000 0.000028 -0.000781 0.008599 5 H 0.000004 0.000000 0.000000 0.000022 -0.000799 -0.007458 6 C 0.002629 -0.002195 0.002198 0.024879 -0.123545 -0.062291 7 C 0.046528 -0.014517 -0.012174 -0.024938 0.405230 0.008419 8 C -0.118715 0.010817 0.025151 0.361932 0.007796 0.002543 9 C 0.021138 0.026747 -0.074436 -0.028758 0.036117 0.001753 10 C 0.072919 -0.040352 -0.042011 0.029994 -0.005663 -0.008791 11 C -0.002057 0.001415 0.001826 -0.003466 0.013966 -0.021470 12 H 0.000023 0.000010 0.000024 0.000100 -0.000477 0.002582 13 H 0.000022 0.000159 0.000000 -0.000451 0.000123 -0.000031 14 C 0.133814 0.073503 0.491699 -0.025054 0.002161 0.000155 15 C -0.070597 -0.017691 -0.057942 0.002081 -0.000021 0.000002 16 H -0.000395 -0.000703 -0.007753 -0.000035 0.000000 0.000000 17 H 0.009308 -0.000922 -0.004803 0.000018 0.000000 0.000000 18 H -0.009526 0.003942 0.008411 0.000051 0.000000 0.000000 19 O 8.128197 0.233035 -0.075694 0.003226 0.000136 -0.000007 20 H 0.233035 0.479677 0.010172 0.000065 0.000007 0.000001 21 H -0.075694 0.010172 0.630912 0.002854 -0.000026 0.000001 22 H 0.003226 0.000065 0.002854 0.567096 -0.006558 0.000024 23 H 0.000136 0.000007 -0.000026 -0.006558 0.589863 -0.000183 24 H -0.000007 0.000001 0.000001 0.000024 -0.000183 0.606938 25 H 0.000004 0.000000 -0.000002 0.000018 -0.000061 -0.048639 25 1 C 0.423629 2 C -0.027098 3 H -0.005256 4 H -0.008280 5 H 0.008568 6 C -0.042473 7 C 0.006214 8 C 0.007683 9 C 0.000051 10 C -0.016995 11 C -0.034458 12 H 0.002041 13 H -0.000007 14 C 0.000433 15 C -0.000032 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 O 0.000004 20 H 0.000000 21 H -0.000002 22 H 0.000018 23 H -0.000061 24 H -0.048639 25 H 0.605458 Mulliken charges: 1 1 C -0.436480 2 C -0.479717 3 H 0.121229 4 H 0.123208 5 H 0.125050 6 C 0.931533 7 C -0.928030 8 C -0.000834 9 C 0.962707 10 C -0.819302 11 C 0.064618 12 H 0.078418 13 H 0.089737 14 C -0.211086 15 C -0.413732 16 H 0.137037 17 H 0.128506 18 H 0.119256 19 O -0.371608 20 H 0.236587 21 H 0.100836 22 H 0.098732 23 H 0.088955 24 H 0.125178 25 H 0.129202 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.182100 2 C -0.110230 6 C 0.931533 7 C -0.839075 8 C 0.097898 9 C 0.962707 10 C -0.729565 11 C 0.143036 14 C -0.110250 15 C -0.028933 19 O -0.135022 Electronic spatial extent (au): = 2422.2216 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4003 Y= 1.4271 Z= 0.1960 Tot= 2.0090 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.8987 YY= -68.1098 ZZ= -67.5936 XY= 4.6375 XZ= -0.6793 YZ= 1.3532 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0313 YY= -0.2424 ZZ= 0.2738 XY= 4.6375 XZ= -0.6793 YZ= 1.3532 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.6932 YYY= 1.6208 ZZZ= 9.0803 XYY= -7.0488 XXY= 18.6765 XXZ= -2.8686 XZZ= 12.2875 YZZ= -4.9980 YYZ= -0.6592 XYZ= 1.4571 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2711.3665 YYYY= -495.1071 ZZZZ= -135.4064 XXXY= 29.8019 XXXZ= -17.5126 YYYX= 1.6979 YYYZ= 5.8114 ZZZX= 21.0143 ZZZY= -10.3730 XXYY= -562.8211 XXZZ= -450.6564 YYZZ= -107.1548 XXYZ= 9.0896 YYXZ= -2.8211 ZZXY= -12.4008 N-N= 5.887864453059D+02 E-N=-2.258346274428D+03 KE= 4.628140618212D+02 B after Tr= 0.056167 0.044447 -0.015854 Rot= 0.999961 -0.003473 -0.004757 -0.006578 Ang= -1.01 deg. Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,2,B4,1,A3,3,D2,0 C,1,B5,2,A4,3,D3,0 C,6,B6,1,A5,2,D4,0 C,7,B7,6,A6,1,D5,0 C,8,B8,7,A7,6,D6,0 C,9,B9,8,A8,7,D7,0 C,10,B10,9,A9,8,D8,0 H,11,B11,10,A10,9,D9,0 H,10,B12,9,A11,8,D10,0 C,9,B13,8,A12,7,D11,0 C,14,B14,9,A13,8,D12,0 H,15,B15,14,A14,9,D13,0 H,15,B16,14,A15,9,D14,0 H,15,B17,14,A16,9,D15,0 O,14,B18,15,A17,16,D16,0 H,19,B19,14,A18,15,D17,0 H,14,B20,15,A19,16,D18,0 H,8,B21,7,A20,6,D19,0 H,7,B22,6,A21,11,D20,0 H,1,B23,2,A22,3,D21,0 H,1,B24,2,A23,3,D22,0 Variables: B1=1.52794791 B2=1.09188243 B3=1.09251789 B4=1.09262705 B5=1.51759504 B6=1.39621894 B7=1.38995528 B8=1.39604208 B9=1.39553024 B10=1.39030465 B11=1.0855809 B12=1.08265887 B13=1.52170237 B14=1.52448827 B15=1.09037894 B16=1.09261383 B17=1.09353087 B18=1.43952845 B19=0.96497257 B20=1.09403819 B21=1.08421282 B22=1.08266548 B23=1.09546328 B24=1.09595484 A1=110.18564194 A2=111.80277124 A3=111.66815685 A4=116.50632146 A5=123.20155459 A6=121.08832293 A7=121.3459902 A8=117.68255324 A9=120.88062114 A10=119.13169745 A11=120.32324546 A12=118.74913332 A13=115.5478642 A14=109.0151564 A15=111.46253816 A16=111.56442217 A17=110.54917804 A18=108.09702459 A19=108.13076235 A20=119.56555238 A21=120.10242568 A22=109.03036955 A23=108.94517549 D1=119.4613924 D2=-119.56820923 D3=179.06774438 D4=4.33846257 D5=179.50090567 D6=0.09388948 D7=-0.12618636 D8=0.14487978 D9=179.93775908 D10=-179.68083193 D11=179.54391291 D12=177.0275741 D13=179.89296366 D14=-60.46848314 D15=60.71578432 D16=53.2160388 D17=76.31360903 D18=-59.0738283 D19=179.52264846 D20=-179.96298203 D21=56.31801445 D22=-58.16243488 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-311+G(2d,p)\C10H14O1\CESCHWARZ\27-A ug-2019\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C10H14O\ \0,1\C,-0.1030032502,-0.0330130528,0.0835345605\C,0.0598133411,-0.0968 266203,1.6014421324\H,1.1189410428,-0.1051404287,1.8667469144\H,-0.395 4399995,0.7650168391,2.0949657694\H,-0.3929798445,-0.9996910134,2.0181 531772\C,-1.52527152,-0.0366362481,-0.4458372815\C,-2.6492373134,-0.00 59391445,0.3819222955\C,-3.9330183879,-0.0003168617,-0.150853674\C,-4. 1470150444,-0.0270342816,-1.5301379482\C,-3.0252865741,-0.0569798179,- 2.3597964044\C,-1.7420327529,-0.0629533275,-1.8248469047\H,-0.88956705 63,-0.0875261845,-2.4965494517\H,-3.14171457,-0.0731810667,-3.43605486 21\C,-5.577548061,-0.029787725,-2.0489305992\C,-5.7269892436,0.0117105 289,-3.565508893\H,-6.7876259376,0.0039753866,-3.8183254367\H,-5.27828 92316,0.9144365674,-3.9868863698\H,-5.2604761953,-0.8564715082,-4.0392 549195\O,-6.315923652,-1.1361747318,-1.4985203515\H,-5.8163296715,-1.9 440913174,-1.6683693965\H,-6.0885047243,0.8433664359,-1.6324637323\H,- 4.7885063038,0.0159026751,0.5150252875\H,-2.5307866515,0.0158016637,1. 4578690017\H,0.432355587,-0.8749067201,-0.3688433316\H,0.4003545493,0. 8656448908,-0.2908473737\\Version=EM64L-G09RevD.01\State=1-A\HF=-464.8 639384\RMSD=5.387e-09\RMSF=5.033e-06\Dipole=0.7612619,0.0332407,-0.210 0507\Quadrupole=-2.781497,-0.1960061,2.9775031,-1.4599266,1.5761745,0. 506338\PG=C01 [X(C10H14O1)]\\@ IF IT'S NOT TRUE, IT'S WELL INVENTED -- DANTE Job cpu time: 0 days 5 hours 13 minutes 41.5 seconds. File lengths (MBytes): RWF= 96 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 09 at Tue Aug 27 19:22:52 2019. 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=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=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-13362/402261/Gau-17395.chk" ------- C10H14O ------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0948103234,0.001377305,0.0543359388 C,0,0.0680062678,-0.0624362625,1.5722435108 H,0,1.1271339695,-0.0707500709,1.8375482927 H,0,-0.3872470728,0.7994071969,2.0657671477 H,0,-0.3847869177,-0.9653006556,1.9889545555 C,0,-1.5170785932,-0.0022458903,-0.4750359032 C,0,-2.6410443867,0.0284512133,0.3527236739 C,0,-3.9248254612,0.0340734961,-0.1800522957 C,0,-4.1388221177,0.0073560762,-1.5593365699 C,0,-3.0170936473,-0.0225894602,-2.3889950261 C,0,-1.7338398262,-0.0285629698,-1.8540455263 H,0,-0.8813741296,-0.0531358267,-2.5257480734 H,0,-3.1335216433,-0.0387907089,-3.4652534837 C,0,-5.5693551343,0.0046026327,-2.0781292208 C,0,-5.7187963169,0.0461008867,-3.5947075147 H,0,-6.7794330109,0.0383657443,-3.8475240584 H,0,-5.2700963049,0.9488269252,-4.0160849914 H,0,-5.2522832686,-0.8220811504,-4.0684535412 O,0,-6.3077307252,-1.101784374,-1.5277189732 H,0,-5.8081367448,-1.9097009597,-1.6975680182 H,0,-6.0803117976,0.8777567936,-1.6616623539 H,0,-4.7803133771,0.0502930328,0.4858266658 H,0,-2.5225937248,0.0501920214,1.42867038 H,0,0.4405485137,-0.8405163624,-0.3980419532 H,0,0.408547476,0.9000352486,-0.3200459953 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5279 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5176 calculate D2E/DX2 analytically ! ! R3 R(1,24) 1.0955 calculate D2E/DX2 analytically ! ! R4 R(1,25) 1.096 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0919 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0925 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0926 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.3962 calculate D2E/DX2 analytically ! ! R9 R(6,11) 1.3962 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.39 calculate D2E/DX2 analytically ! ! R11 R(7,23) 1.0827 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.396 calculate D2E/DX2 analytically ! ! R13 R(8,22) 1.0842 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.3955 calculate D2E/DX2 analytically ! ! R15 R(9,14) 1.5217 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.3903 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.0827 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.0856 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.5245 calculate D2E/DX2 analytically ! ! R20 R(14,19) 1.4395 calculate D2E/DX2 analytically ! ! R21 R(14,21) 1.094 calculate D2E/DX2 analytically ! ! R22 R(15,16) 1.0904 calculate D2E/DX2 analytically ! ! R23 R(15,17) 1.0926 calculate D2E/DX2 analytically ! ! R24 R(15,18) 1.0935 calculate D2E/DX2 analytically ! ! R25 R(19,20) 0.965 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.5063 calculate D2E/DX2 analytically ! ! A2 A(2,1,24) 109.0304 calculate D2E/DX2 analytically ! ! A3 A(2,1,25) 108.9452 calculate D2E/DX2 analytically ! ! A4 A(6,1,24) 108.1873 calculate D2E/DX2 analytically ! ! A5 A(6,1,25) 108.2543 calculate D2E/DX2 analytically ! ! A6 A(24,1,25) 105.3463 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.1856 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 111.8028 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 111.6682 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 107.4844 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 107.6388 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 107.8717 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 123.2016 calculate D2E/DX2 analytically ! ! A14 A(1,6,11) 119.3455 calculate D2E/DX2 analytically ! ! A15 A(7,6,11) 117.4516 calculate D2E/DX2 analytically ! ! A16 A(6,7,8) 121.0883 calculate D2E/DX2 analytically ! ! A17 A(6,7,23) 120.1024 calculate D2E/DX2 analytically ! ! A18 A(8,7,23) 118.8092 calculate D2E/DX2 analytically ! ! A19 A(7,8,9) 121.346 calculate D2E/DX2 analytically ! ! A20 A(7,8,22) 119.5656 calculate D2E/DX2 analytically ! ! A21 A(9,8,22) 119.086 calculate D2E/DX2 analytically ! ! A22 A(8,9,10) 117.6826 calculate D2E/DX2 analytically ! ! A23 A(8,9,14) 118.7491 calculate D2E/DX2 analytically ! ! A24 A(10,9,14) 123.5674 calculate D2E/DX2 analytically ! ! A25 A(9,10,11) 120.8806 calculate D2E/DX2 analytically ! ! A26 A(9,10,13) 120.3232 calculate D2E/DX2 analytically ! ! A27 A(11,10,13) 118.7959 calculate D2E/DX2 analytically ! ! A28 A(6,11,10) 121.5508 calculate D2E/DX2 analytically ! ! A29 A(6,11,12) 119.3175 calculate D2E/DX2 analytically ! ! A30 A(10,11,12) 119.1317 calculate D2E/DX2 analytically ! ! A31 A(9,14,15) 115.5479 calculate D2E/DX2 analytically ! ! A32 A(9,14,19) 110.6852 calculate D2E/DX2 analytically ! ! A33 A(9,14,21) 107.9285 calculate D2E/DX2 analytically ! ! A34 A(15,14,19) 110.5492 calculate D2E/DX2 analytically ! ! A35 A(15,14,21) 108.1308 calculate D2E/DX2 analytically ! ! A36 A(19,14,21) 103.1967 calculate D2E/DX2 analytically ! ! A37 A(14,15,16) 109.0152 calculate D2E/DX2 analytically ! ! A38 A(14,15,17) 111.4625 calculate D2E/DX2 analytically ! ! A39 A(14,15,18) 111.5644 calculate D2E/DX2 analytically ! ! A40 A(16,15,17) 108.4155 calculate D2E/DX2 analytically ! ! A41 A(16,15,18) 107.9926 calculate D2E/DX2 analytically ! ! A42 A(17,15,18) 108.2808 calculate D2E/DX2 analytically ! ! A43 A(14,19,20) 108.097 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 179.0677 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -61.4709 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 59.4995 calculate D2E/DX2 analytically ! ! D4 D(24,1,2,3) 56.318 calculate D2E/DX2 analytically ! ! D5 D(24,1,2,4) 175.7794 calculate D2E/DX2 analytically ! ! D6 D(24,1,2,5) -63.2502 calculate D2E/DX2 analytically ! ! D7 D(25,1,2,3) -58.1624 calculate D2E/DX2 analytically ! ! D8 D(25,1,2,4) 61.299 calculate D2E/DX2 analytically ! ! D9 D(25,1,2,5) -177.7306 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) 4.3385 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,11) -176.0946 calculate D2E/DX2 analytically ! ! D12 D(24,1,6,7) 127.5258 calculate D2E/DX2 analytically ! ! D13 D(24,1,6,11) -52.9072 calculate D2E/DX2 analytically ! ! D14 D(25,1,6,7) -118.7901 calculate D2E/DX2 analytically ! ! D15 D(25,1,6,11) 60.7769 calculate D2E/DX2 analytically ! ! D16 D(1,6,7,8) 179.5009 calculate D2E/DX2 analytically ! ! D17 D(1,6,7,23) -0.3884 calculate D2E/DX2 analytically ! ! D18 D(11,6,7,8) -0.0737 calculate D2E/DX2 analytically ! ! D19 D(11,6,7,23) -179.963 calculate D2E/DX2 analytically ! ! D20 D(1,6,11,10) -179.4981 calculate D2E/DX2 analytically ! ! D21 D(1,6,11,12) 0.4308 calculate D2E/DX2 analytically ! ! D22 D(7,6,11,10) 0.0935 calculate D2E/DX2 analytically ! ! D23 D(7,6,11,12) -179.9775 calculate D2E/DX2 analytically ! ! D24 D(6,7,8,9) 0.0939 calculate D2E/DX2 analytically ! ! D25 D(6,7,8,22) 179.5226 calculate D2E/DX2 analytically ! ! D26 D(23,7,8,9) 179.9846 calculate D2E/DX2 analytically ! ! D27 D(23,7,8,22) -0.5867 calculate D2E/DX2 analytically ! ! D28 D(7,8,9,10) -0.1262 calculate D2E/DX2 analytically ! ! D29 D(7,8,9,14) 179.5439 calculate D2E/DX2 analytically ! ! D30 D(22,8,9,10) -179.5576 calculate D2E/DX2 analytically ! ! D31 D(22,8,9,14) 0.1125 calculate D2E/DX2 analytically ! ! D32 D(8,9,10,11) 0.1449 calculate D2E/DX2 analytically ! ! D33 D(8,9,10,13) -179.6808 calculate D2E/DX2 analytically ! ! D34 D(14,9,10,11) -179.508 calculate D2E/DX2 analytically ! ! D35 D(14,9,10,13) 0.6663 calculate D2E/DX2 analytically ! ! D36 D(8,9,14,15) 177.0276 calculate D2E/DX2 analytically ! ! D37 D(8,9,14,19) -56.3643 calculate D2E/DX2 analytically ! ! D38 D(8,9,14,21) 55.8852 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,15) -3.323 calculate D2E/DX2 analytically ! ! D40 D(10,9,14,19) 123.2851 calculate D2E/DX2 analytically ! ! D41 D(10,9,14,21) -124.4654 calculate D2E/DX2 analytically ! ! D42 D(9,10,11,6) -0.1332 calculate D2E/DX2 analytically ! ! D43 D(9,10,11,12) 179.9378 calculate D2E/DX2 analytically ! ! D44 D(13,10,11,6) 179.6951 calculate D2E/DX2 analytically ! ! D45 D(13,10,11,12) -0.2339 calculate D2E/DX2 analytically ! ! D46 D(9,14,15,16) 179.893 calculate D2E/DX2 analytically ! ! D47 D(9,14,15,17) -60.4685 calculate D2E/DX2 analytically ! ! D48 D(9,14,15,18) 60.7158 calculate D2E/DX2 analytically ! ! D49 D(19,14,15,16) 53.216 calculate D2E/DX2 analytically ! ! D50 D(19,14,15,17) 172.8546 calculate D2E/DX2 analytically ! ! D51 D(19,14,15,18) -65.9611 calculate D2E/DX2 analytically ! ! D52 D(21,14,15,16) -59.0738 calculate D2E/DX2 analytically ! ! D53 D(21,14,15,17) 60.5647 calculate D2E/DX2 analytically ! ! D54 D(21,14,15,18) -178.251 calculate D2E/DX2 analytically ! ! D55 D(9,14,19,20) -53.0208 calculate D2E/DX2 analytically ! ! D56 D(15,14,19,20) 76.3136 calculate D2E/DX2 analytically ! ! D57 D(21,14,19,20) -168.2666 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -0.094810 0.001377 0.054336 2 6 0 0.068006 -0.062436 1.572244 3 1 0 1.127134 -0.070750 1.837548 4 1 0 -0.387247 0.799407 2.065767 5 1 0 -0.384787 -0.965301 1.988955 6 6 0 -1.517079 -0.002246 -0.475036 7 6 0 -2.641044 0.028451 0.352724 8 6 0 -3.924825 0.034073 -0.180052 9 6 0 -4.138822 0.007356 -1.559337 10 6 0 -3.017094 -0.022589 -2.388995 11 6 0 -1.733840 -0.028563 -1.854046 12 1 0 -0.881374 -0.053136 -2.525748 13 1 0 -3.133522 -0.038791 -3.465253 14 6 0 -5.569355 0.004603 -2.078129 15 6 0 -5.718796 0.046101 -3.594708 16 1 0 -6.779433 0.038366 -3.847524 17 1 0 -5.270096 0.948827 -4.016085 18 1 0 -5.252283 -0.822081 -4.068454 19 8 0 -6.307731 -1.101784 -1.527719 20 1 0 -5.808137 -1.909701 -1.697568 21 1 0 -6.080312 0.877757 -1.661662 22 1 0 -4.780313 0.050293 0.485827 23 1 0 -2.522594 0.050192 1.428670 24 1 0 0.440549 -0.840516 -0.398042 25 1 0 0.408547 0.900035 -0.320046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527948 0.000000 3 H 2.162914 1.091882 0.000000 4 H 2.183627 1.092518 1.761422 0.000000 5 H 2.182041 1.092627 1.763250 1.766380 0.000000 6 C 1.517595 2.589878 3.513488 2.893933 2.877639 7 C 2.563801 2.972279 4.051384 2.934023 2.958968 8 C 3.837320 4.361486 5.440955 4.259566 4.270271 9 C 4.354079 5.244909 6.266995 5.276650 5.256350 10 C 3.809223 5.021040 5.919511 5.238003 5.194630 11 C 2.515797 3.871337 4.670633 4.226556 4.179243 12 H 2.697867 4.206536 4.803412 4.696063 4.632622 13 H 4.650042 5.968812 6.802493 6.231917 6.177568 14 C 5.875207 6.716365 7.757653 6.682652 6.660453 15 C 6.704233 7.758624 8.740127 7.812417 7.787931 16 H 7.740159 8.733354 9.738879 8.741066 8.715694 17 H 6.652035 7.794062 8.730929 7.800863 7.974373 18 H 6.653947 7.791021 8.725957 7.995403 7.772080 19 O 6.505401 7.165196 8.225890 7.181908 6.889621 20 H 6.274033 6.973744 7.998548 7.133583 6.625335 21 H 6.287998 7.010273 8.067925 6.805208 7.011624 22 H 4.705583 4.969830 6.061331 4.728257 4.755153 23 H 2.790217 2.597019 3.674550 2.350940 2.432152 24 H 1.095463 2.150865 2.462073 3.073264 2.528735 25 H 1.095955 2.150135 2.472651 2.517046 3.072514 6 7 8 9 10 6 C 0.000000 7 C 1.396219 0.000000 8 C 2.426021 1.389955 0.000000 9 C 2.837136 2.428942 1.396042 0.000000 10 C 2.431810 2.767858 2.388852 1.395530 0.000000 11 C 1.396190 2.386651 2.758006 2.423238 1.390305 12 H 2.147587 3.374714 3.843500 3.398320 2.140311 13 H 3.399357 3.850195 3.379943 2.155291 1.082659 14 C 4.357855 3.805866 2.511582 1.521702 2.571267 15 C 5.233462 5.005505 3.857246 2.576927 2.959334 16 H 6.250416 5.896477 4.647489 3.494222 4.035619 17 H 5.246781 5.181264 4.166734 2.863872 2.943993 18 H 5.247526 5.204688 4.197000 2.867652 2.907893 19 O 5.026676 4.272948 2.963885 2.436259 3.568578 20 H 4.852437 4.241533 3.102898 2.545747 3.439358 21 H 4.796414 4.075246 2.748289 2.130129 3.274590 22 H 3.402164 2.143517 1.084213 2.143839 3.373256 23 H 2.153580 1.082665 2.134128 3.397384 3.850246 24 H 2.130946 3.288612 4.457456 4.799805 4.072860 25 H 2.132175 3.242266 4.421268 4.797008 4.106921 11 12 13 14 15 11 C 0.000000 12 H 1.085581 0.000000 13 H 2.134293 2.440296 0.000000 14 C 3.842199 4.709656 2.803441 0.000000 15 C 4.349179 4.955116 2.589905 1.524488 0.000000 16 H 5.425537 6.045044 3.666709 2.143872 1.090379 17 H 4.258499 4.741932 2.417386 2.176416 1.092614 18 H 4.232342 4.698517 2.338064 2.178378 1.093531 19 O 4.709434 5.616144 3.867764 1.439528 2.436581 20 H 4.490330 5.329700 3.711951 1.966317 2.726221 21 H 4.444125 5.351837 3.574433 1.094038 2.135184 22 H 3.842164 4.927678 4.281459 2.683010 4.187067 23 H 3.377064 4.282722 4.932711 4.645694 5.953995 24 H 2.739923 2.625753 4.777502 6.297290 6.995877 25 H 2.793792 2.727188 4.829076 6.295076 6.999782 16 17 18 19 20 16 H 0.000000 17 H 1.770720 0.000000 18 H 1.766739 1.771772 0.000000 19 O 2.627535 3.387279 2.765418 0.000000 20 H 3.059525 3.719703 2.667019 0.964973 0.000000 21 H 2.443632 2.490945 3.060674 1.997059 2.800944 22 H 4.772269 4.616758 4.661036 2.777526 3.108892 23 H 6.779310 6.164550 6.199229 4.939084 4.940581 24 H 8.049813 6.993100 6.773522 6.847168 6.471321 25 H 8.053114 6.775698 7.004374 7.111550 6.959838 21 22 23 24 25 21 H 0.000000 22 H 2.643180 0.000000 23 H 4.784598 2.446682 0.000000 24 H 6.860818 5.369559 3.593112 0.000000 25 H 6.626140 5.319377 3.517361 1.742592 0.000000 Stoichiometry C10H14O Framework group C1[X(C10H14O)] Deg. of freedom 69 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 -3.215822 0.578553 0.119527 2 6 0 -4.120991 -0.650083 0.043703 3 1 0 -5.166989 -0.354395 0.146968 4 1 0 -4.019735 -1.170350 -0.911632 5 1 0 -3.898778 -1.364639 0.839860 6 6 0 -1.722898 0.327519 0.013449 7 6 0 -1.175165 -0.932909 -0.233003 8 6 0 0.199770 -1.111130 -0.331827 9 6 0 1.083200 -0.039925 -0.186903 10 6 0 0.538319 1.221133 0.058745 11 6 0 -0.837245 1.397181 0.157629 12 1 0 -1.230401 2.390539 0.350385 13 1 0 1.183900 2.082701 0.173093 14 6 0 2.577848 -0.303978 -0.295896 15 6 0 3.471889 0.926834 -0.196618 16 1 0 4.513635 0.617330 -0.285502 17 1 0 3.255570 1.643340 -0.992627 18 1 0 3.351232 1.434800 0.764227 19 8 0 2.988083 -1.304468 0.654352 20 1 0 2.682302 -1.031431 1.527920 21 1 0 2.765525 -0.784153 -1.260846 22 1 0 0.598874 -2.102234 -0.516076 23 1 0 -1.822595 -1.792389 -0.352556 24 1 0 -3.407838 1.106181 1.060154 25 1 0 -3.502799 1.281262 -0.671018 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0273553 0.5369987 0.4736926 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 403 symmetry adapted cartesian basis functions of A symmetry. There are 381 symmetry adapted basis functions of A symmetry. 381 basis functions, 574 primitive gaussians, 403 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 588.7864453059 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 381 RedAO= T EigKep= 1.02D-06 NBF= 381 NBsUse= 380 1.00D-06 EigRej= 7.15D-07 NBFU= 380 Initial guess from the checkpoint file: "/scratch/webmo-13362/402261/Gau-17395.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) = -464.863938413 A.U. after 1 cycles NFock= 1 Conv=0.70D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 380 NBasis= 381 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 380 NOA= 41 NOB= 41 NVA= 339 NVB= 339 **** Warning!!: The largest alpha MO coefficient is 0.16946194D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 26 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=1111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.78D-14 1.28D-09 XBig12= 1.50D+02 5.84D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.78D-14 1.28D-09 XBig12= 3.95D+01 1.42D+00. 75 vectors produced by pass 2 Test12= 1.78D-14 1.28D-09 XBig12= 4.31D-01 8.76D-02. 75 vectors produced by pass 3 Test12= 1.78D-14 1.28D-09 XBig12= 1.32D-03 4.56D-03. 75 vectors produced by pass 4 Test12= 1.78D-14 1.28D-09 XBig12= 2.55D-06 1.66D-04. 59 vectors produced by pass 5 Test12= 1.78D-14 1.28D-09 XBig12= 3.23D-09 4.21D-06. 16 vectors produced by pass 6 Test12= 1.78D-14 1.28D-09 XBig12= 7.11D-12 3.70D-07. 16 vectors produced by pass 7 Test12= 1.78D-14 1.28D-09 XBig12= 6.52D-13 8.88D-08. 8 vectors produced by pass 8 Test12= 1.78D-14 1.28D-09 XBig12= 2.16D-14 2.91D-08. 7 vectors produced by pass 9 Test12= 1.78D-14 1.28D-09 XBig12= 3.66D-15 6.82D-09. 7 vectors produced by pass 10 Test12= 1.78D-14 1.28D-09 XBig12= 1.58D-14 1.48D-08. 7 vectors produced by pass 11 Test12= 1.78D-14 1.28D-09 XBig12= 1.52D-14 1.42D-08. 7 vectors produced by pass 12 Test12= 1.78D-14 1.28D-09 XBig12= 3.29D-15 6.46D-09. 7 vectors produced by pass 13 Test12= 1.78D-14 1.28D-09 XBig12= 6.76D-15 8.58D-09. 7 vectors produced by pass 14 Test12= 1.78D-14 1.28D-09 XBig12= 6.70D-15 8.96D-09. 7 vectors produced by pass 15 Test12= 1.78D-14 1.28D-09 XBig12= 2.15D-15 4.56D-09. 7 vectors produced by pass 16 Test12= 1.78D-14 1.28D-09 XBig12= 1.01D-14 1.10D-08. 7 vectors produced by pass 17 Test12= 1.78D-14 1.28D-09 XBig12= 3.33D-15 6.15D-09. 7 vectors produced by pass 18 Test12= 1.78D-14 1.28D-09 XBig12= 2.66D-15 6.45D-09. 7 vectors produced by pass 19 Test12= 1.78D-14 1.28D-09 XBig12= 4.81D-15 6.53D-09. 7 vectors produced by pass 20 Test12= 1.78D-14 1.28D-09 XBig12= 3.67D-15 5.48D-09. 7 vectors produced by pass 21 Test12= 1.78D-14 1.28D-09 XBig12= 3.54D-15 6.01D-09. 7 vectors produced by pass 22 Test12= 1.78D-14 1.28D-09 XBig12= 5.44D-15 6.70D-09. 7 vectors produced by pass 23 Test12= 1.78D-14 1.28D-09 XBig12= 3.73D-15 8.08D-09. 7 vectors produced by pass 24 Test12= 1.78D-14 1.28D-09 XBig12= 6.96D-15 6.97D-09. 7 vectors produced by pass 25 Test12= 1.78D-14 1.28D-09 XBig12= 2.44D-15 4.84D-09. 7 vectors produced by pass 26 Test12= 1.78D-14 1.28D-09 XBig12= 3.39D-15 5.43D-09. 5 vectors produced by pass 27 Test12= 1.78D-14 1.28D-09 XBig12= 2.18D-15 4.21D-09. 5 vectors produced by pass 28 Test12= 1.78D-14 1.28D-09 XBig12= 2.68D-15 4.60D-09. 4 vectors produced by pass 29 Test12= 1.78D-14 1.28D-09 XBig12= 1.77D-15 3.42D-09. 3 vectors produced by pass 30 Test12= 1.78D-14 1.28D-09 XBig12= 2.30D-15 4.23D-09. 3 vectors produced by pass 31 Test12= 1.78D-14 1.28D-09 XBig12= 2.55D-15 3.92D-09. 3 vectors produced by pass 32 Test12= 1.78D-14 1.28D-09 XBig12= 1.28D-15 2.92D-09. 3 vectors produced by pass 33 Test12= 1.78D-14 1.28D-09 XBig12= 8.73D-16 2.81D-09. 3 vectors produced by pass 34 Test12= 1.78D-14 1.28D-09 XBig12= 2.73D-15 5.33D-09. 3 vectors produced by pass 35 Test12= 1.78D-14 1.28D-09 XBig12= 9.34D-16 2.67D-09. 3 vectors produced by pass 36 Test12= 1.78D-14 1.28D-09 XBig12= 2.06D-15 4.12D-09. 3 vectors produced by pass 37 Test12= 1.78D-14 1.28D-09 XBig12= 2.07D-15 4.33D-09. 3 vectors produced by pass 38 Test12= 1.78D-14 1.28D-09 XBig12= 6.89D-16 2.60D-09. 3 vectors produced by pass 39 Test12= 1.78D-14 1.28D-09 XBig12= 1.72D-15 3.48D-09. 3 vectors produced by pass 40 Test12= 1.78D-14 1.28D-09 XBig12= 1.37D-15 3.82D-09. 3 vectors produced by pass 41 Test12= 1.78D-14 1.28D-09 XBig12= 1.79D-15 4.90D-09. 3 vectors produced by pass 42 Test12= 1.78D-14 1.28D-09 XBig12= 3.28D-15 5.19D-09. 3 vectors produced by pass 43 Test12= 1.78D-14 1.28D-09 XBig12= 9.30D-16 2.51D-09. 3 vectors produced by pass 44 Test12= 1.78D-14 1.28D-09 XBig12= 2.37D-15 4.21D-09. 3 vectors produced by pass 45 Test12= 1.78D-14 1.28D-09 XBig12= 1.70D-15 3.84D-09. 3 vectors produced by pass 46 Test12= 1.78D-14 1.28D-09 XBig12= 2.14D-15 3.92D-09. 3 vectors produced by pass 47 Test12= 1.78D-14 1.28D-09 XBig12= 1.18D-15 3.08D-09. 3 vectors produced by pass 48 Test12= 1.78D-14 1.28D-09 XBig12= 1.31D-15 3.07D-09. 3 vectors produced by pass 49 Test12= 1.78D-14 1.28D-09 XBig12= 9.60D-16 2.72D-09. 3 vectors produced by pass 50 Test12= 1.78D-14 1.28D-09 XBig12= 8.63D-16 2.78D-09. 3 vectors produced by pass 51 Test12= 1.78D-14 1.28D-09 XBig12= 8.35D-16 2.33D-09. 3 vectors produced by pass 52 Test12= 1.78D-14 1.28D-09 XBig12= 9.97D-16 2.49D-09. 3 vectors produced by pass 53 Test12= 1.78D-14 1.28D-09 XBig12= 1.34D-15 3.04D-09. 3 vectors produced by pass 54 Test12= 1.78D-14 1.28D-09 XBig12= 7.71D-16 2.71D-09. 3 vectors produced by pass 55 Test12= 1.78D-14 1.28D-09 XBig12= 9.53D-16 3.03D-09. 3 vectors produced by pass 56 Test12= 1.78D-14 1.28D-09 XBig12= 1.49D-15 3.27D-09. 3 vectors produced by pass 57 Test12= 1.78D-14 1.28D-09 XBig12= 7.09D-16 2.33D-09. 3 vectors produced by pass 58 Test12= 1.78D-14 1.28D-09 XBig12= 1.16D-15 3.21D-09. 3 vectors produced by pass 59 Test12= 1.78D-14 1.28D-09 XBig12= 1.33D-15 3.06D-09. 3 vectors produced by pass 60 Test12= 1.78D-14 1.28D-09 XBig12= 1.01D-15 2.59D-09. 2 vectors produced by pass 61 Test12= 1.78D-14 1.28D-09 XBig12= 4.51D-16 1.56D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 709 with 78 vectors. Isotropic polarizability for W= 0.000000 124.35 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12185 -10.22799 -10.18294 -10.17843 -10.17755 Alpha occ. eigenvalues -- -10.17504 -10.17203 -10.17198 -10.17130 -10.16474 Alpha occ. eigenvalues -- -10.16273 -1.02216 -0.86540 -0.80094 -0.76129 Alpha occ. eigenvalues -- -0.75009 -0.71973 -0.65585 -0.61767 -0.60808 Alpha occ. eigenvalues -- -0.57421 -0.52465 -0.48338 -0.46906 -0.45754 Alpha occ. eigenvalues -- -0.45669 -0.44720 -0.43545 -0.42033 -0.40288 Alpha occ. eigenvalues -- -0.38536 -0.38040 -0.37444 -0.37260 -0.34910 Alpha occ. eigenvalues -- -0.34891 -0.33988 -0.32355 -0.28548 -0.25834 Alpha occ. eigenvalues -- -0.24248 Alpha virt. eigenvalues -- -0.02316 -0.01316 0.00139 0.00982 0.01707 Alpha virt. eigenvalues -- 0.02562 0.03000 0.03138 0.04154 0.04763 Alpha virt. eigenvalues -- 0.05329 0.05987 0.06527 0.07263 0.07691 Alpha virt. eigenvalues -- 0.08238 0.08770 0.09212 0.10474 0.10706 Alpha virt. eigenvalues -- 0.10801 0.11960 0.12347 0.13180 0.13490 Alpha virt. eigenvalues -- 0.13791 0.14137 0.14835 0.15659 0.16170 Alpha virt. eigenvalues -- 0.17109 0.17857 0.18250 0.18388 0.18846 Alpha virt. eigenvalues -- 0.19267 0.19337 0.19699 0.19984 0.20610 Alpha virt. eigenvalues -- 0.20792 0.21302 0.21540 0.22456 0.22816 Alpha virt. eigenvalues -- 0.23693 0.23874 0.24521 0.24641 0.24737 Alpha virt. eigenvalues -- 0.25233 0.25831 0.26322 0.27331 0.28041 Alpha virt. eigenvalues -- 0.28210 0.28997 0.30064 0.30371 0.31073 Alpha virt. eigenvalues -- 0.31574 0.32065 0.32765 0.33912 0.34661 Alpha virt. eigenvalues -- 0.35887 0.36881 0.38871 0.39195 0.39608 Alpha virt. eigenvalues -- 0.45022 0.45398 0.45927 0.46642 0.48523 Alpha virt. eigenvalues -- 0.49636 0.50899 0.51739 0.52180 0.52510 Alpha virt. eigenvalues -- 0.52832 0.53632 0.54738 0.55014 0.55298 Alpha virt. eigenvalues -- 0.56772 0.57327 0.58177 0.59563 0.60058 Alpha virt. eigenvalues -- 0.60306 0.61085 0.61916 0.62385 0.63693 Alpha virt. eigenvalues -- 0.63873 0.64184 0.64976 0.65153 0.66187 Alpha virt. eigenvalues -- 0.66502 0.67259 0.67966 0.69135 0.69654 Alpha virt. eigenvalues -- 0.70425 0.70995 0.71921 0.72877 0.74117 Alpha virt. eigenvalues -- 0.74843 0.75838 0.76837 0.77932 0.79051 Alpha virt. eigenvalues -- 0.79430 0.81524 0.82273 0.83514 0.84030 Alpha virt. eigenvalues -- 0.84671 0.85616 0.87419 0.87818 0.89480 Alpha virt. eigenvalues -- 0.89567 0.91789 0.93339 0.96059 0.96786 Alpha virt. eigenvalues -- 0.98650 1.00773 1.01766 1.01935 1.05181 Alpha virt. eigenvalues -- 1.06224 1.06901 1.07837 1.09816 1.10514 Alpha virt. eigenvalues -- 1.12211 1.12986 1.14776 1.16886 1.18174 Alpha virt. eigenvalues -- 1.18462 1.18946 1.21210 1.23126 1.23807 Alpha virt. eigenvalues -- 1.25808 1.26419 1.28631 1.28977 1.30572 Alpha virt. eigenvalues -- 1.31588 1.32352 1.33432 1.34086 1.34817 Alpha virt. eigenvalues -- 1.37242 1.38893 1.39766 1.40479 1.42669 Alpha virt. eigenvalues -- 1.44655 1.45800 1.46395 1.47117 1.49288 Alpha virt. eigenvalues -- 1.51299 1.52944 1.58563 1.63076 1.65072 Alpha virt. eigenvalues -- 1.67065 1.68917 1.70096 1.71215 1.72529 Alpha virt. eigenvalues -- 1.74933 1.75244 1.76824 1.77849 1.78899 Alpha virt. eigenvalues -- 1.80014 1.82439 1.84662 1.86119 1.90191 Alpha virt. eigenvalues -- 1.93042 1.94478 1.95395 1.99495 2.00785 Alpha virt. eigenvalues -- 2.03916 2.07375 2.09308 2.11876 2.16706 Alpha virt. eigenvalues -- 2.18442 2.19822 2.20599 2.22936 2.24144 Alpha virt. eigenvalues -- 2.24555 2.26897 2.28874 2.31973 2.34097 Alpha virt. eigenvalues -- 2.36314 2.37118 2.38358 2.40172 2.41703 Alpha virt. eigenvalues -- 2.44843 2.44991 2.47462 2.49848 2.52342 Alpha virt. eigenvalues -- 2.54214 2.56855 2.62464 2.63563 2.64283 Alpha virt. eigenvalues -- 2.67503 2.70360 2.73471 2.74464 2.75852 Alpha virt. eigenvalues -- 2.76521 2.77592 2.78055 2.80056 2.86570 Alpha virt. eigenvalues -- 2.87705 2.88540 2.89385 2.89970 2.93248 Alpha virt. eigenvalues -- 2.93608 2.97769 2.99032 3.00841 3.04090 Alpha virt. eigenvalues -- 3.06451 3.08132 3.10781 3.12527 3.15913 Alpha virt. eigenvalues -- 3.18134 3.18938 3.20033 3.24377 3.25346 Alpha virt. eigenvalues -- 3.26191 3.27763 3.30427 3.31023 3.32867 Alpha virt. eigenvalues -- 3.33652 3.37879 3.38702 3.40895 3.42680 Alpha virt. eigenvalues -- 3.43247 3.43697 3.44675 3.45572 3.46849 Alpha virt. eigenvalues -- 3.49997 3.50792 3.52056 3.52535 3.53538 Alpha virt. eigenvalues -- 3.54648 3.57714 3.58493 3.59522 3.61122 Alpha virt. eigenvalues -- 3.61838 3.63073 3.64224 3.66541 3.66610 Alpha virt. eigenvalues -- 3.67527 3.68543 3.70216 3.71934 3.73711 Alpha virt. eigenvalues -- 3.75952 3.77877 3.82345 3.83412 3.84850 Alpha virt. eigenvalues -- 3.89913 3.92127 3.94893 3.97691 4.00914 Alpha virt. eigenvalues -- 4.06056 4.10673 4.12074 4.13873 4.15142 Alpha virt. eigenvalues -- 4.19976 4.20961 4.21589 4.22921 4.24099 Alpha virt. eigenvalues -- 4.28505 4.30089 4.48110 4.52291 4.56100 Alpha virt. eigenvalues -- 4.67943 4.70177 4.84257 4.95325 5.13765 Alpha virt. eigenvalues -- 5.32029 5.42520 5.76647 6.90328 7.01001 Alpha virt. eigenvalues -- 7.06634 7.19158 7.35225 23.66890 23.89799 Alpha virt. eigenvalues -- 23.92725 24.00571 24.03872 24.03890 24.12678 Alpha virt. eigenvalues -- 24.14990 24.19763 24.25584 49.99447 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.057801 -0.099640 -0.017261 -0.045154 -0.049524 -0.663917 2 C -0.099640 5.383380 0.378044 0.433960 0.430827 0.141930 3 H -0.017261 0.378044 0.567526 -0.027494 -0.026728 0.020292 4 H -0.045154 0.433960 -0.027494 0.569939 -0.038878 -0.021394 5 H -0.049524 0.430827 -0.026728 -0.038878 0.565350 -0.018762 6 C -0.663917 0.141930 0.020292 -0.021394 -0.018762 6.899465 7 C 0.249851 0.129847 -0.005262 -0.011847 -0.010144 0.364764 8 C 0.229037 0.011689 -0.002111 0.011563 0.010161 -0.335995 9 C -0.042727 -0.002645 -0.000156 -0.000179 0.000646 -1.024294 10 C -0.315915 0.018072 0.000593 -0.003337 -0.001850 0.363434 11 C 0.192282 -0.263621 0.002837 0.009734 0.013138 -0.320060 12 H -0.005245 0.001301 -0.000045 0.000033 0.000037 -0.058683 13 H 0.000777 0.000091 0.000000 -0.000001 0.000000 0.029424 14 C 0.094987 -0.011591 -0.000016 0.000283 0.000352 -0.110675 15 C -0.009072 0.001373 -0.000001 -0.000001 -0.000010 0.001923 16 H -0.000058 0.000000 0.000000 0.000000 0.000000 -0.000415 17 H 0.000489 0.000002 0.000000 0.000000 0.000000 0.002039 18 H 0.000566 -0.000020 0.000000 0.000000 0.000000 0.000188 19 O -0.002784 0.000403 0.000000 -0.000003 0.000004 0.002629 20 H 0.000260 -0.000016 0.000000 0.000000 0.000000 -0.002195 21 H 0.000841 -0.000083 0.000000 0.000000 0.000000 0.002198 22 H -0.003397 0.001540 -0.000002 0.000028 0.000022 0.024879 23 H 0.007760 -0.014152 0.000154 -0.000781 -0.000799 -0.123546 24 H 0.432894 -0.033876 -0.006343 0.008599 -0.007458 -0.062291 25 H 0.423629 -0.027098 -0.005256 -0.008280 0.008568 -0.042473 7 8 9 10 11 12 1 C 0.249851 0.229037 -0.042727 -0.315915 0.192282 -0.005245 2 C 0.129847 0.011689 -0.002645 0.018072 -0.263621 0.001301 3 H -0.005262 -0.002111 -0.000156 0.000593 0.002837 -0.000045 4 H -0.011847 0.011563 -0.000179 -0.003337 0.009734 0.000033 5 H -0.010144 0.010161 0.000646 -0.001850 0.013138 0.000037 6 C 0.364764 -0.335995 -1.024294 0.363434 -0.320060 -0.058683 7 C 7.248555 -0.043721 0.198276 0.285369 -1.506373 0.034469 8 C -0.043721 7.846361 0.270552 -2.465150 0.552291 -0.012228 9 C 0.198276 0.270552 8.528211 -1.128405 -0.212113 0.019822 10 C 0.285369 -2.465150 -1.128405 8.726296 0.024342 -0.016815 11 C -1.506373 0.552291 -0.212113 0.024342 6.974209 0.369312 12 H 0.034469 -0.012228 0.019822 -0.016815 0.369312 0.594560 13 H -0.004093 0.018107 -0.088499 0.389536 -0.000239 -0.006837 14 C -0.460667 -0.229071 -1.851923 0.999584 0.078861 -0.003250 15 C 0.051633 -0.190470 0.412874 -0.008592 0.043508 0.000808 16 H 0.000506 0.002456 0.015530 -0.005992 -0.001620 -0.000002 17 H -0.004170 -0.018248 -0.036395 0.028385 0.018968 0.000004 18 H -0.003721 0.048404 -0.003894 -0.059353 0.004170 0.000039 19 O 0.046528 -0.118715 0.021138 0.072919 -0.002057 0.000023 20 H -0.014517 0.010817 0.026747 -0.040352 0.001415 0.000010 21 H -0.012174 0.025151 -0.074436 -0.042011 0.001826 0.000024 22 H -0.024938 0.361932 -0.028758 0.029994 -0.003466 0.000100 23 H 0.405230 0.007796 0.036118 -0.005663 0.013966 -0.000477 24 H 0.008419 0.002543 0.001753 -0.008791 -0.021470 0.002582 25 H 0.006214 0.007683 0.000051 -0.016995 -0.034458 0.002041 13 14 15 16 17 18 1 C 0.000777 0.094987 -0.009072 -0.000058 0.000489 0.000566 2 C 0.000091 -0.011591 0.001373 0.000000 0.000002 -0.000020 3 H 0.000000 -0.000016 -0.000001 0.000000 0.000000 0.000000 4 H -0.000001 0.000283 -0.000001 0.000000 0.000000 0.000000 5 H 0.000000 0.000352 -0.000010 0.000000 0.000000 0.000000 6 C 0.029424 -0.110675 0.001923 -0.000415 0.002039 0.000188 7 C -0.004093 -0.460667 0.051633 0.000506 -0.004170 -0.003721 8 C 0.018107 -0.229071 -0.190470 0.002456 -0.018248 0.048404 9 C -0.088499 -1.851923 0.412874 0.015530 -0.036395 -0.003894 10 C 0.389536 0.999584 -0.008592 -0.005992 0.028385 -0.059353 11 C -0.000239 0.078861 0.043508 -0.001620 0.018968 0.004170 12 H -0.006837 -0.003250 0.000808 -0.000002 0.000004 0.000039 13 H 0.590972 -0.005675 -0.011550 0.000192 -0.001482 -0.000275 14 C -0.005675 7.568973 -0.432134 -0.044702 -0.053720 -0.005241 15 C -0.011550 -0.432134 5.456821 0.414356 0.435697 0.390772 16 H 0.000192 -0.044702 0.414356 0.543739 -0.025380 -0.026761 17 H -0.001482 -0.053720 0.435697 -0.025380 0.558121 -0.036419 18 H -0.000275 -0.005241 0.390772 -0.026761 -0.036419 0.569410 19 O 0.000022 0.133814 -0.070597 -0.000395 0.009308 -0.009526 20 H 0.000159 0.073503 -0.017691 -0.000703 -0.000922 0.003942 21 H 0.000000 0.491699 -0.057942 -0.007753 -0.004803 0.008411 22 H -0.000451 -0.025054 0.002081 -0.000035 0.000018 0.000051 23 H 0.000123 0.002161 -0.000021 0.000000 0.000000 0.000000 24 H -0.000031 0.000155 0.000002 0.000000 0.000000 0.000000 25 H -0.000007 0.000433 -0.000032 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C -0.002784 0.000260 0.000841 -0.003397 0.007760 0.432894 2 C 0.000403 -0.000016 -0.000083 0.001540 -0.014152 -0.033876 3 H 0.000000 0.000000 0.000000 -0.000002 0.000154 -0.006343 4 H -0.000003 0.000000 0.000000 0.000028 -0.000781 0.008599 5 H 0.000004 0.000000 0.000000 0.000022 -0.000799 -0.007458 6 C 0.002629 -0.002195 0.002198 0.024879 -0.123546 -0.062291 7 C 0.046528 -0.014517 -0.012174 -0.024938 0.405230 0.008419 8 C -0.118715 0.010817 0.025151 0.361932 0.007796 0.002543 9 C 0.021138 0.026747 -0.074436 -0.028758 0.036118 0.001753 10 C 0.072919 -0.040352 -0.042011 0.029994 -0.005663 -0.008791 11 C -0.002057 0.001415 0.001826 -0.003466 0.013966 -0.021470 12 H 0.000023 0.000010 0.000024 0.000100 -0.000477 0.002582 13 H 0.000022 0.000159 0.000000 -0.000451 0.000123 -0.000031 14 C 0.133814 0.073503 0.491699 -0.025054 0.002161 0.000155 15 C -0.070597 -0.017691 -0.057942 0.002081 -0.000021 0.000002 16 H -0.000395 -0.000703 -0.007753 -0.000035 0.000000 0.000000 17 H 0.009308 -0.000922 -0.004803 0.000018 0.000000 0.000000 18 H -0.009526 0.003942 0.008411 0.000051 0.000000 0.000000 19 O 8.128197 0.233035 -0.075694 0.003226 0.000136 -0.000007 20 H 0.233035 0.479677 0.010172 0.000065 0.000007 0.000001 21 H -0.075694 0.010172 0.630912 0.002854 -0.000026 0.000001 22 H 0.003226 0.000065 0.002854 0.567096 -0.006558 0.000024 23 H 0.000136 0.000007 -0.000026 -0.006558 0.589863 -0.000183 24 H -0.000007 0.000001 0.000001 0.000024 -0.000183 0.606938 25 H 0.000004 0.000000 -0.000002 0.000018 -0.000061 -0.048639 25 1 C 0.423629 2 C -0.027098 3 H -0.005256 4 H -0.008280 5 H 0.008568 6 C -0.042473 7 C 0.006214 8 C 0.007683 9 C 0.000051 10 C -0.016995 11 C -0.034458 12 H 0.002041 13 H -0.000007 14 C 0.000433 15 C -0.000032 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 O 0.000004 20 H 0.000000 21 H -0.000002 22 H 0.000018 23 H -0.000061 24 H -0.048639 25 H 0.605458 Mulliken charges: 1 1 C -0.436480 2 C -0.479717 3 H 0.121229 4 H 0.123208 5 H 0.125050 6 C 0.931533 7 C -0.928030 8 C -0.000834 9 C 0.962707 10 C -0.819302 11 C 0.064618 12 H 0.078418 13 H 0.089737 14 C -0.211086 15 C -0.413733 16 H 0.137037 17 H 0.128506 18 H 0.119256 19 O -0.371608 20 H 0.236587 21 H 0.100836 22 H 0.098732 23 H 0.088955 24 H 0.125178 25 H 0.129202 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.182100 2 C -0.110230 6 C 0.931533 7 C -0.839075 8 C 0.097898 9 C 0.962707 10 C -0.729565 11 C 0.143036 14 C -0.110250 15 C -0.028933 19 O -0.135022 APT charges: 1 1 C 0.131182 2 C 0.052905 3 H -0.024635 4 H -0.012429 5 H -0.012656 6 C 0.065030 7 C -0.087600 8 C -0.023794 9 C -0.100769 10 C -0.041503 11 C -0.072610 12 H 0.020539 13 H 0.036801 14 C 0.596527 15 C -0.015518 16 H -0.007004 17 H -0.004817 18 H -0.011487 19 O -0.650437 20 H 0.250244 21 H -0.065119 22 H 0.041538 23 H 0.036270 24 H -0.048939 25 H -0.051720 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.030523 2 C 0.003185 6 C 0.065030 7 C -0.051330 8 C 0.017745 9 C -0.100769 10 C -0.004702 11 C -0.052071 14 C 0.531408 15 C -0.038826 19 O -0.400194 Electronic spatial extent (au): = 2422.2216 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4004 Y= 1.4271 Z= 0.1960 Tot= 2.0090 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.8987 YY= -68.1098 ZZ= -67.5936 XY= 4.6375 XZ= -0.6793 YZ= 1.3532 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0313 YY= -0.2424 ZZ= 0.2738 XY= 4.6375 XZ= -0.6793 YZ= 1.3532 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.6932 YYY= 1.6208 ZZZ= 9.0803 XYY= -7.0488 XXY= 18.6765 XXZ= -2.8686 XZZ= 12.2875 YZZ= -4.9980 YYZ= -0.6592 XYZ= 1.4571 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2711.3665 YYYY= -495.1071 ZZZZ= -135.4064 XXXY= 29.8019 XXXZ= -17.5126 YYYX= 1.6979 YYYZ= 5.8114 ZZZX= 21.0143 ZZZY= -10.3730 XXYY= -562.8211 XXZZ= -450.6564 YYZZ= -107.1548 XXYZ= 9.0896 YYXZ= -2.8212 ZZXY= -12.4008 N-N= 5.887864453059D+02 E-N=-2.258346274780D+03 KE= 4.628140621630D+02 Exact polarizability: 165.660 0.066 120.896 -1.563 4.028 86.495 Approx polarizability: 214.121 -5.061 199.663 -3.053 10.376 138.240 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 --- -13.5596 -0.0005 0.0002 0.0003 2.1658 8.1017 Low frequencies --- 20.8706 22.0864 88.0284 Diagonal vibrational polarizability: 79.1103433 9.3022367 93.5557115 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 -- 15.8695 20.4917 88.0024 Red. masses -- 3.3542 2.3801 3.1029 Frc consts -- 0.0005 0.0006 0.0142 IR Inten -- 0.9389 0.2576 0.1753 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.07 -0.01 0.01 -0.12 0.02 -0.04 0.21 2 6 -0.01 0.01 -0.13 0.02 -0.04 0.22 0.04 -0.04 0.07 3 1 -0.01 0.01 -0.16 0.02 -0.04 0.21 0.04 -0.08 0.24 4 1 0.05 0.12 -0.19 -0.02 -0.26 0.34 -0.06 0.15 -0.05 5 1 -0.07 -0.09 -0.21 0.09 0.16 0.37 0.14 -0.20 -0.10 6 6 0.00 0.00 0.04 0.00 0.01 -0.07 0.01 0.00 -0.02 7 6 0.01 -0.02 0.19 0.01 0.01 -0.04 0.01 0.02 -0.09 8 6 0.01 -0.02 0.18 0.01 0.01 -0.02 0.01 0.03 -0.14 9 6 0.00 0.02 0.02 0.00 0.02 -0.01 0.01 0.03 -0.12 10 6 -0.02 0.04 -0.14 -0.01 0.02 -0.03 0.01 0.03 -0.15 11 6 -0.02 0.03 -0.13 -0.01 0.02 -0.06 0.01 0.02 -0.11 12 1 -0.03 0.05 -0.25 -0.02 0.01 -0.07 0.01 0.02 -0.10 13 1 -0.03 0.07 -0.26 -0.01 0.02 -0.02 0.01 0.04 -0.18 14 6 0.00 0.04 -0.03 0.01 0.03 0.01 0.01 -0.01 0.03 15 6 0.00 0.03 0.14 0.01 0.01 0.17 0.03 -0.03 0.11 16 1 0.00 0.04 0.14 0.01 0.02 0.18 0.04 -0.06 0.25 17 1 0.03 0.12 0.22 0.05 0.09 0.23 0.15 -0.04 0.07 18 1 -0.04 -0.08 0.20 -0.04 -0.08 0.21 -0.08 0.00 0.08 19 8 0.01 -0.10 -0.18 -0.03 -0.08 -0.09 -0.13 0.01 0.11 20 1 0.07 -0.20 -0.13 -0.03 -0.16 -0.06 -0.27 0.03 0.06 21 1 0.00 0.18 -0.10 0.04 0.13 -0.04 0.11 -0.04 0.06 22 1 0.03 -0.03 0.30 0.02 0.01 0.00 0.01 0.03 -0.14 23 1 0.02 -0.05 0.32 0.01 0.01 -0.04 0.01 0.01 -0.06 24 1 -0.01 -0.16 0.16 -0.01 0.26 -0.26 0.14 -0.25 0.35 25 1 0.01 0.12 0.18 -0.03 -0.21 -0.31 -0.09 0.13 0.40 4 5 6 A A A Frequencies -- 159.2377 210.0091 243.3975 Red. masses -- 3.6223 2.0763 2.7932 Frc consts -- 0.0541 0.0540 0.0975 IR Inten -- 0.5535 6.4136 8.6774 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.05 -0.03 0.01 0.03 0.05 0.06 -0.01 2 6 -0.16 0.20 0.06 0.04 -0.05 0.02 0.21 -0.05 -0.03 3 1 -0.10 0.36 0.14 0.05 -0.16 0.39 0.16 -0.22 -0.08 4 1 -0.30 0.23 0.03 -0.18 0.16 -0.11 0.34 -0.05 -0.02 5 1 -0.22 0.13 0.01 0.33 -0.20 -0.19 0.29 -0.01 -0.01 6 6 0.01 -0.08 -0.04 -0.03 0.06 -0.12 0.04 0.08 0.03 7 6 -0.01 -0.09 -0.06 -0.04 0.06 -0.09 -0.05 0.05 0.03 8 6 0.00 -0.11 -0.05 -0.04 0.01 0.04 -0.07 -0.06 -0.01 9 6 0.01 -0.11 -0.03 -0.02 -0.02 0.12 -0.03 -0.10 -0.04 10 6 0.01 -0.11 -0.04 -0.01 0.00 0.04 0.05 -0.06 -0.02 11 6 0.02 -0.10 -0.06 -0.02 0.05 -0.09 0.08 0.04 0.02 12 1 0.03 -0.09 -0.05 0.00 0.06 -0.13 0.14 0.06 0.03 13 1 0.01 -0.11 -0.04 0.00 -0.01 0.07 0.11 -0.11 -0.03 14 6 0.04 0.02 0.02 -0.01 -0.03 0.06 -0.04 -0.04 -0.02 15 6 -0.12 0.14 0.09 -0.02 -0.02 -0.02 -0.21 0.08 0.02 16 1 -0.08 0.28 0.12 -0.03 0.01 -0.19 -0.16 0.24 0.10 17 1 -0.18 0.15 0.12 -0.16 0.01 0.05 -0.27 0.03 -0.01 18 1 -0.22 0.09 0.11 0.11 -0.06 0.02 -0.35 0.08 0.00 19 8 0.16 0.06 0.01 0.11 -0.05 -0.01 0.01 0.01 0.01 20 1 0.11 0.01 0.01 0.48 0.07 0.08 -0.34 -0.17 -0.05 21 1 0.14 0.07 0.02 -0.09 -0.02 0.04 0.03 -0.02 -0.01 22 1 -0.01 -0.11 -0.06 -0.06 0.00 0.06 -0.14 -0.08 -0.02 23 1 -0.03 -0.08 -0.07 -0.05 0.07 -0.14 -0.11 0.09 0.05 24 1 0.17 0.04 0.08 0.05 -0.11 0.11 -0.03 0.06 -0.02 25 1 0.08 0.14 0.10 -0.17 0.08 0.14 0.02 0.02 -0.03 7 8 9 A A A Frequencies -- 266.6031 283.3940 289.2136 Red. masses -- 1.1233 1.0532 1.4461 Frc consts -- 0.0470 0.0498 0.0713 IR Inten -- 59.8994 6.1596 48.1161 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.04 -0.02 0.00 0.00 -0.03 -0.01 0.07 2 6 0.02 -0.01 -0.01 -0.01 -0.01 0.00 -0.02 -0.02 0.01 3 1 -0.02 0.00 -0.37 -0.01 -0.02 -0.01 -0.06 0.02 -0.42 4 1 0.30 -0.18 0.12 0.01 -0.01 0.00 0.30 -0.22 0.15 5 1 -0.21 0.13 0.19 -0.01 0.00 0.00 -0.31 0.14 0.23 6 6 0.00 0.01 0.03 -0.01 0.01 0.00 -0.03 0.02 -0.04 7 6 -0.02 0.02 -0.01 -0.01 0.01 -0.01 -0.02 0.03 -0.05 8 6 -0.02 0.00 -0.04 -0.01 0.01 0.00 -0.01 0.02 -0.01 9 6 -0.01 -0.01 -0.03 0.00 0.00 0.01 0.01 -0.01 0.06 10 6 0.00 0.00 -0.04 0.00 0.00 0.01 -0.01 0.00 0.01 11 6 0.00 0.01 0.00 -0.01 0.01 0.01 -0.01 0.02 -0.06 12 1 0.02 0.01 0.00 0.00 0.01 0.01 0.00 0.03 -0.09 13 1 0.01 -0.01 -0.05 -0.01 0.00 0.00 -0.01 0.00 0.02 14 6 0.00 -0.02 0.00 0.01 0.00 0.00 0.02 -0.01 0.03 15 6 -0.02 -0.01 0.03 0.00 0.00 0.00 0.03 -0.01 -0.02 16 1 -0.01 0.03 -0.08 0.03 -0.07 0.55 0.02 -0.04 -0.02 17 1 -0.10 0.07 0.12 0.37 -0.25 -0.33 0.03 -0.05 -0.06 18 1 0.04 -0.10 0.09 -0.39 0.34 -0.22 0.05 0.03 -0.04 19 8 0.00 -0.01 0.01 0.03 -0.02 -0.02 0.10 -0.01 0.00 20 1 0.63 0.36 0.12 0.25 0.07 0.03 -0.46 -0.38 -0.08 21 1 0.02 -0.03 0.02 0.01 0.01 0.00 -0.03 0.01 0.01 22 1 -0.03 0.00 -0.05 -0.02 0.00 0.00 -0.03 0.01 -0.03 23 1 -0.02 0.02 0.01 -0.01 0.02 -0.01 -0.02 0.03 -0.07 24 1 -0.03 -0.02 0.04 -0.02 0.00 0.00 0.01 -0.10 0.12 25 1 0.00 0.01 0.04 -0.02 0.00 0.00 -0.09 0.05 0.14 10 11 12 A A A Frequencies -- 328.8762 393.0221 412.4278 Red. masses -- 3.6085 3.1048 2.8885 Frc consts -- 0.2300 0.2826 0.2895 IR Inten -- 8.3392 0.8321 0.1041 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.02 -0.04 0.04 0.09 0.02 0.02 0.01 0.00 2 6 -0.05 -0.07 -0.02 0.16 0.06 0.01 0.03 0.01 0.00 3 1 -0.06 -0.18 0.20 0.11 -0.09 -0.09 0.02 0.00 0.04 4 1 -0.17 0.05 -0.10 0.31 0.03 0.04 0.01 0.03 -0.01 5 1 0.15 -0.14 -0.15 0.20 0.12 0.05 0.05 0.00 -0.02 6 6 -0.09 0.08 0.12 -0.03 -0.03 -0.11 0.00 -0.02 0.01 7 6 -0.10 0.08 0.09 -0.07 -0.08 -0.04 0.01 -0.05 0.20 8 6 -0.10 0.00 -0.07 -0.06 -0.10 0.07 -0.01 0.04 -0.21 9 6 0.01 -0.06 -0.13 -0.08 -0.05 0.02 -0.01 0.01 0.00 10 6 0.00 -0.06 -0.09 -0.06 -0.08 0.06 -0.01 -0.02 0.19 11 6 0.00 0.02 0.06 -0.04 -0.06 -0.01 -0.02 0.03 -0.20 12 1 0.11 0.06 0.09 -0.06 -0.08 0.03 -0.05 0.06 -0.45 13 1 0.03 -0.07 -0.14 -0.03 -0.11 0.11 0.00 -0.06 0.41 14 6 0.08 -0.02 -0.04 -0.06 0.10 -0.06 -0.02 0.01 0.01 15 6 0.14 -0.06 0.08 0.15 -0.03 0.04 0.00 -0.01 0.00 16 1 0.11 -0.15 0.07 0.07 -0.33 0.13 -0.01 -0.04 0.03 17 1 0.23 0.09 0.19 0.44 0.10 0.08 0.03 -0.02 -0.01 18 1 0.17 -0.21 0.16 0.21 -0.10 0.08 0.00 0.01 -0.01 19 8 0.19 0.09 0.04 -0.03 0.16 -0.05 0.01 0.00 0.00 20 1 -0.12 -0.03 -0.03 -0.02 0.21 -0.06 0.05 0.00 0.01 21 1 0.16 -0.04 -0.02 -0.07 0.11 -0.08 -0.04 0.01 0.00 22 1 -0.22 -0.04 -0.12 -0.05 -0.11 0.15 -0.01 0.09 -0.48 23 1 -0.12 0.09 0.12 -0.08 -0.07 -0.02 0.02 -0.09 0.42 24 1 -0.30 0.12 -0.14 0.15 0.00 0.10 0.00 0.03 -0.02 25 1 -0.09 -0.11 -0.17 -0.02 0.17 0.12 0.05 0.00 -0.03 13 14 15 A A A Frequencies -- 438.6889 477.0757 510.8733 Red. masses -- 3.3623 3.2600 2.9422 Frc consts -- 0.3812 0.4372 0.4524 IR Inten -- 3.8494 13.7512 4.6818 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 0.00 -0.09 0.09 0.02 0.07 -0.10 0.00 2 6 0.14 0.09 -0.01 0.04 0.01 0.00 -0.06 -0.04 -0.01 3 1 0.11 -0.04 0.03 -0.01 -0.18 -0.02 0.00 0.16 0.02 4 1 0.19 0.15 -0.04 0.16 0.04 -0.01 -0.19 -0.03 -0.03 5 1 0.25 0.07 -0.06 0.16 0.04 -0.02 -0.18 -0.10 -0.03 6 6 -0.01 -0.12 0.17 -0.08 0.00 0.03 0.09 0.03 0.16 7 6 -0.02 -0.09 -0.04 -0.04 0.00 0.01 -0.02 0.03 -0.06 8 6 -0.01 0.05 -0.09 -0.02 -0.03 -0.03 -0.05 -0.09 -0.04 9 6 -0.06 0.07 0.07 0.05 -0.05 -0.01 -0.06 -0.10 0.17 10 6 -0.12 0.10 -0.14 -0.02 -0.10 -0.03 0.06 -0.04 -0.04 11 6 -0.11 -0.05 0.03 -0.02 -0.06 -0.01 0.09 0.08 -0.05 12 1 -0.24 -0.08 -0.07 0.05 -0.04 -0.01 0.12 0.14 -0.29 13 1 -0.19 0.18 -0.34 -0.04 -0.08 -0.01 0.17 -0.10 -0.28 14 6 -0.05 -0.01 0.10 0.13 0.08 0.12 -0.09 0.10 0.06 15 6 -0.02 -0.05 -0.01 0.15 0.21 -0.06 0.05 0.04 0.00 16 1 -0.04 -0.11 -0.06 0.15 0.29 -0.27 -0.02 -0.19 -0.05 17 1 -0.03 -0.10 -0.04 -0.10 0.00 -0.19 0.17 0.04 -0.04 18 1 0.06 0.02 -0.03 0.32 0.44 -0.16 0.23 0.12 -0.02 19 8 0.12 -0.04 0.01 -0.11 -0.14 0.00 -0.07 0.05 -0.05 20 1 0.03 -0.25 0.05 0.08 -0.14 0.07 0.04 0.02 0.00 21 1 -0.14 0.00 0.08 0.22 0.16 0.10 -0.14 0.17 0.01 22 1 0.08 0.11 -0.23 -0.09 -0.06 -0.02 -0.09 -0.07 -0.26 23 1 0.03 -0.10 -0.20 -0.02 -0.02 0.02 -0.14 0.16 -0.27 24 1 -0.02 0.23 -0.10 -0.11 0.10 0.01 -0.09 0.03 -0.10 25 1 0.25 -0.02 -0.15 -0.07 0.07 -0.01 0.16 -0.20 -0.13 16 17 18 A A A Frequencies -- 585.6811 656.5088 685.1272 Red. masses -- 2.7854 7.0047 3.0691 Frc consts -- 0.5629 1.7788 0.8488 IR Inten -- 16.3509 0.2476 6.8245 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.10 0.04 -0.02 0.02 0.01 0.16 -0.11 0.01 2 6 -0.01 0.00 0.00 0.02 0.05 0.00 0.06 0.02 0.00 3 1 -0.08 -0.24 -0.03 0.01 0.01 0.00 0.14 0.30 0.00 4 1 0.15 0.06 -0.01 0.05 0.06 0.00 -0.09 0.04 -0.03 5 1 0.14 0.02 -0.03 0.05 0.05 0.00 -0.15 -0.06 -0.02 6 6 -0.07 -0.04 0.12 0.00 0.11 0.04 0.01 -0.02 0.08 7 6 0.04 0.01 -0.07 0.32 0.18 0.00 -0.11 0.03 -0.07 8 6 0.07 0.05 0.05 0.26 -0.24 -0.04 -0.11 0.03 0.09 9 6 0.12 -0.01 0.15 0.00 -0.11 -0.02 0.00 0.00 -0.04 10 6 0.05 -0.04 0.04 -0.31 -0.18 0.00 -0.09 0.01 0.10 11 6 0.02 -0.09 -0.09 -0.26 0.23 0.04 -0.10 0.06 -0.06 12 1 0.05 -0.02 -0.40 -0.14 0.29 -0.01 -0.17 0.07 -0.25 13 1 -0.05 0.06 -0.18 -0.21 -0.25 -0.04 -0.14 0.04 0.07 14 6 0.05 -0.05 -0.13 0.02 -0.01 -0.03 0.16 -0.08 -0.13 15 6 -0.04 -0.03 0.00 -0.02 -0.05 -0.01 0.08 0.06 -0.01 16 1 0.01 0.11 0.12 -0.01 -0.02 0.01 0.17 0.35 0.09 17 1 -0.02 0.08 0.10 -0.02 -0.03 0.01 -0.03 0.12 0.07 18 1 -0.25 -0.20 0.07 -0.06 -0.08 0.00 -0.18 -0.08 0.03 19 8 -0.07 0.06 -0.01 0.00 0.00 0.01 -0.01 -0.04 0.04 20 1 -0.11 0.25 -0.08 -0.03 0.02 -0.01 -0.09 0.15 -0.05 21 1 -0.02 -0.09 -0.12 0.01 -0.03 -0.02 0.20 -0.15 -0.08 22 1 0.05 0.09 -0.18 0.14 -0.28 -0.06 -0.17 0.00 0.09 23 1 0.14 -0.02 -0.37 0.22 0.25 -0.02 -0.17 0.10 -0.20 24 1 -0.21 0.17 -0.02 -0.03 0.03 0.00 0.08 0.01 -0.08 25 1 -0.04 0.03 -0.06 -0.01 0.02 0.00 0.22 -0.19 -0.09 19 20 21 A A A Frequencies -- 728.2971 785.8395 807.7683 Red. masses -- 1.7968 1.7174 3.6992 Frc consts -- 0.5615 0.6249 1.4221 IR Inten -- 9.0129 0.2840 4.9481 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.09 0.04 -0.03 0.07 0.09 -0.09 -0.05 2 6 -0.01 -0.01 0.01 0.02 0.00 0.03 0.07 0.03 -0.02 3 1 -0.04 -0.07 -0.11 0.03 0.11 -0.15 0.15 0.30 0.11 4 1 0.15 0.23 -0.10 0.14 0.31 -0.13 -0.19 -0.15 0.06 5 1 -0.10 -0.20 -0.14 -0.23 -0.28 -0.16 0.00 0.14 0.10 6 6 0.01 -0.02 0.08 -0.03 0.02 -0.11 -0.09 0.00 0.07 7 6 0.01 0.00 -0.11 0.00 0.04 0.03 0.03 0.20 0.01 8 6 0.02 -0.02 0.05 -0.01 0.05 -0.06 -0.01 0.20 0.05 9 6 -0.02 0.03 -0.13 0.04 -0.03 0.14 0.10 -0.01 -0.06 10 6 0.03 0.00 0.05 -0.02 -0.03 -0.08 -0.05 -0.19 -0.03 11 6 0.02 0.01 -0.10 -0.01 -0.04 0.01 -0.01 -0.18 -0.05 12 1 0.02 -0.01 0.04 0.04 -0.09 0.35 0.16 -0.12 -0.05 13 1 0.06 -0.07 0.40 -0.06 -0.02 -0.01 -0.18 -0.12 0.14 14 6 -0.04 0.03 0.04 0.02 -0.01 -0.02 -0.04 0.05 0.10 15 6 -0.02 -0.02 0.01 0.01 0.00 -0.01 -0.07 -0.08 0.03 16 1 -0.06 -0.12 -0.04 0.02 0.05 0.03 -0.14 -0.26 -0.10 17 1 -0.01 -0.06 -0.04 0.00 0.03 0.02 -0.08 -0.20 -0.09 18 1 0.08 0.05 -0.02 -0.06 -0.05 0.01 0.14 0.10 -0.04 19 8 0.02 0.00 -0.01 -0.02 0.02 -0.01 -0.01 0.06 -0.05 20 1 0.04 -0.09 0.03 -0.04 0.07 -0.03 0.05 -0.09 0.01 21 1 0.01 0.05 0.04 -0.07 -0.01 -0.03 0.01 0.14 0.05 22 1 0.08 -0.07 0.42 -0.07 0.03 -0.06 -0.21 0.11 0.14 23 1 0.03 -0.04 0.06 0.04 -0.03 0.32 0.15 0.12 -0.04 24 1 -0.16 0.38 -0.15 0.05 0.36 -0.15 0.05 -0.26 0.04 25 1 0.08 -0.30 -0.23 -0.02 -0.37 -0.21 0.12 0.08 0.09 22 23 24 A A A Frequencies -- 849.2735 857.4479 895.9831 Red. masses -- 1.2990 1.4223 2.5365 Frc consts -- 0.5520 0.6161 1.1997 IR Inten -- 7.1299 24.8558 22.7097 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 -0.01 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.00 3 1 0.00 -0.02 0.04 0.00 0.02 -0.11 0.01 0.02 0.00 4 1 -0.05 -0.09 0.03 0.10 0.18 -0.06 -0.01 0.00 0.00 5 1 0.07 0.09 0.05 -0.12 -0.17 -0.09 -0.01 0.00 0.00 6 6 0.01 -0.01 0.05 -0.01 0.01 -0.08 -0.02 0.00 0.00 7 6 0.00 -0.01 0.03 0.01 -0.01 0.09 0.05 0.06 0.01 8 6 0.00 -0.01 0.04 0.01 -0.01 0.10 0.01 0.05 0.01 9 6 0.00 -0.01 0.04 -0.01 0.02 -0.09 -0.03 0.01 -0.02 10 6 0.00 0.02 -0.09 0.00 -0.01 0.02 0.00 -0.04 -0.01 11 6 -0.01 0.03 -0.10 0.00 -0.01 0.02 0.02 -0.07 -0.01 12 1 0.02 -0.10 0.62 0.00 0.01 -0.12 0.08 -0.05 -0.01 13 1 0.04 -0.10 0.60 -0.01 0.01 -0.10 0.00 -0.05 0.00 14 6 0.01 -0.01 -0.01 -0.01 0.02 0.02 -0.16 0.04 -0.11 15 6 0.01 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.15 -0.08 16 1 0.02 0.05 0.04 -0.04 -0.08 -0.05 -0.08 -0.20 0.16 17 1 0.01 0.03 0.02 -0.02 -0.06 -0.03 0.52 0.57 0.16 18 1 -0.04 -0.03 0.01 0.07 0.06 -0.02 0.01 -0.20 0.11 19 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.05 -0.14 0.12 20 1 -0.01 0.03 -0.01 0.04 -0.05 0.03 0.04 -0.09 0.11 21 1 -0.03 -0.02 -0.01 0.08 0.03 0.03 -0.24 -0.16 -0.01 22 1 -0.01 0.04 -0.26 -0.04 0.10 -0.55 0.01 0.05 0.00 23 1 -0.02 0.04 -0.28 -0.02 0.11 -0.62 0.11 0.03 -0.03 24 1 -0.05 -0.08 0.03 0.10 0.15 -0.05 0.01 0.00 0.00 25 1 0.06 0.08 0.04 -0.11 -0.14 -0.06 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 967.0975 981.6208 989.0240 Red. masses -- 1.3287 1.3665 1.9794 Frc consts -- 0.7322 0.7758 1.1408 IR Inten -- 0.4351 0.0295 1.7472 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 -0.13 -0.11 0.00 2 6 0.00 0.00 0.01 0.01 0.00 0.01 0.17 0.10 0.00 3 1 0.00 0.01 -0.04 0.02 0.05 -0.02 0.31 0.59 0.05 4 1 0.03 0.05 -0.02 0.00 0.02 -0.01 -0.16 0.09 -0.02 5 1 -0.04 -0.05 -0.02 -0.02 -0.02 -0.01 -0.15 0.08 0.06 6 6 0.00 0.00 -0.02 -0.01 0.00 0.00 -0.08 0.02 0.01 7 6 0.00 -0.01 0.04 0.00 -0.02 0.11 0.00 -0.03 -0.02 8 6 0.00 0.01 -0.05 0.00 0.01 -0.12 0.03 -0.07 0.00 9 6 0.00 0.00 0.03 0.00 0.00 0.01 0.01 0.01 0.00 10 6 -0.01 0.01 -0.11 0.01 -0.01 0.06 0.06 0.06 0.00 11 6 0.01 -0.02 0.10 0.00 0.01 -0.06 0.00 0.00 0.00 12 1 -0.02 0.10 -0.59 0.02 -0.05 0.29 0.02 0.02 -0.02 13 1 0.03 -0.11 0.63 -0.01 0.05 -0.29 0.08 0.04 0.04 14 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 15 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 16 1 0.04 0.07 0.04 0.01 0.02 0.00 -0.02 -0.04 0.00 17 1 0.00 0.04 0.03 0.00 0.01 0.01 0.01 0.00 0.00 18 1 -0.06 -0.04 0.01 -0.02 -0.01 0.00 0.01 -0.01 0.00 19 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 20 1 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 21 1 -0.07 -0.03 0.00 -0.03 0.00 0.00 0.01 0.02 -0.01 22 1 0.03 -0.05 0.30 0.06 -0.10 0.64 0.08 -0.04 -0.07 23 1 -0.01 0.05 -0.27 -0.03 0.10 -0.59 0.01 -0.06 0.05 24 1 0.06 0.01 0.00 0.00 -0.01 0.00 -0.38 -0.20 0.00 25 1 -0.07 -0.01 0.01 -0.05 -0.02 0.00 -0.38 -0.20 0.00 28 29 30 A A A Frequencies -- 1020.7861 1040.4125 1064.0683 Red. masses -- 1.7525 2.7052 2.3383 Frc consts -- 1.0759 1.7253 1.5599 IR Inten -- 33.4674 12.5901 13.4131 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.02 0.02 0.00 0.05 0.19 0.02 2 6 0.01 -0.01 0.00 -0.01 -0.03 0.00 0.03 -0.17 -0.02 3 1 0.02 0.05 0.00 -0.02 -0.03 0.00 0.18 0.38 0.04 4 1 -0.03 -0.01 0.00 -0.02 -0.03 0.00 -0.42 -0.22 -0.04 5 1 -0.03 -0.01 0.01 -0.02 -0.03 0.00 -0.40 -0.20 0.06 6 6 0.00 0.01 0.00 -0.02 0.00 0.00 0.02 0.06 0.01 7 6 0.04 0.05 0.00 0.05 0.19 0.03 -0.04 -0.06 -0.01 8 6 0.00 -0.03 0.01 0.00 -0.18 -0.04 0.03 -0.03 0.00 9 6 -0.07 0.03 -0.05 -0.03 0.00 0.02 0.02 0.05 0.01 10 6 0.00 -0.01 0.02 0.04 0.18 0.02 -0.05 -0.05 -0.01 11 6 0.03 -0.07 -0.02 0.00 -0.19 -0.03 0.02 -0.04 -0.01 12 1 0.04 -0.07 0.02 -0.30 -0.31 -0.05 0.14 0.00 0.00 13 1 -0.02 0.02 -0.11 -0.21 0.36 0.11 -0.18 0.04 0.02 14 6 -0.06 -0.07 0.11 0.01 0.03 -0.05 0.02 0.14 -0.03 15 6 0.12 0.00 -0.05 -0.01 -0.01 0.03 0.00 -0.07 -0.02 16 1 0.28 0.50 0.17 -0.02 -0.03 -0.07 0.04 0.08 0.02 17 1 -0.12 0.14 0.14 -0.06 -0.12 -0.06 -0.13 -0.06 0.02 18 1 -0.35 -0.19 0.01 0.07 0.11 -0.03 -0.19 -0.13 -0.01 19 8 -0.02 0.07 -0.06 0.01 -0.03 0.02 0.01 -0.04 0.04 20 1 0.11 -0.27 0.09 -0.06 0.14 -0.05 0.01 -0.01 0.03 21 1 -0.37 -0.28 0.15 0.08 0.12 -0.08 -0.06 0.11 -0.03 22 1 -0.01 -0.02 -0.09 -0.29 -0.30 -0.01 0.20 0.04 -0.02 23 1 0.01 0.07 0.04 -0.20 0.37 0.07 -0.13 0.00 0.01 24 1 -0.03 -0.01 0.00 0.07 0.03 0.00 -0.15 0.12 0.03 25 1 -0.03 0.00 0.00 0.06 0.03 0.00 -0.10 0.11 0.01 31 32 33 A A A Frequencies -- 1084.8228 1090.5925 1108.7076 Red. masses -- 1.8021 2.5363 1.5664 Frc consts -- 1.2495 1.7774 1.1345 IR Inten -- 39.4334 20.5128 0.1569 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.02 -0.13 -0.01 0.01 -0.02 0.16 2 6 -0.01 -0.01 0.00 -0.03 0.10 0.01 -0.01 0.02 -0.11 3 1 -0.01 -0.03 0.00 -0.13 -0.27 -0.02 0.01 -0.03 0.22 4 1 0.00 -0.01 0.00 0.27 0.12 0.03 -0.18 -0.36 0.09 5 1 0.00 -0.01 0.00 0.27 0.14 -0.04 0.22 0.35 0.14 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.10 7 6 -0.05 -0.01 0.00 -0.04 0.01 0.00 0.00 -0.01 0.03 8 6 0.00 -0.05 -0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 9 6 0.12 -0.01 -0.01 0.01 0.04 0.00 0.00 0.00 0.00 10 6 0.02 0.04 0.01 0.00 -0.03 -0.01 0.00 0.00 0.00 11 6 -0.04 0.02 0.01 0.03 0.00 0.00 0.00 -0.01 0.02 12 1 -0.14 -0.01 0.01 0.17 0.06 0.00 0.00 0.01 -0.09 13 1 -0.09 0.13 0.01 0.00 -0.03 0.00 -0.01 0.01 -0.01 14 6 0.10 0.03 0.10 0.03 0.26 -0.03 0.00 -0.01 0.00 15 6 -0.09 0.00 -0.11 0.02 -0.14 -0.05 0.00 0.00 0.00 16 1 -0.16 -0.33 0.16 0.13 0.24 0.07 0.00 0.00 0.00 17 1 0.31 0.34 0.10 -0.27 -0.10 0.06 0.01 0.00 0.00 18 1 -0.09 -0.40 0.11 -0.42 -0.28 -0.03 0.01 0.01 0.00 19 8 -0.04 0.03 -0.04 0.01 -0.06 0.06 0.00 0.00 0.00 20 1 0.15 -0.33 0.14 0.05 -0.09 0.09 0.00 0.00 0.00 21 1 0.20 -0.14 0.21 -0.13 0.21 -0.03 0.00 -0.01 0.00 22 1 -0.13 -0.11 -0.01 -0.04 -0.04 -0.02 0.01 0.00 -0.01 23 1 -0.13 0.05 0.01 -0.13 0.08 0.01 -0.01 0.02 -0.11 24 1 0.04 0.02 0.00 0.07 -0.08 -0.02 -0.45 0.20 -0.07 25 1 0.04 0.01 0.00 0.08 -0.09 -0.01 0.45 -0.19 -0.15 34 35 36 A A A Frequencies -- 1152.5307 1204.9973 1218.3878 Red. masses -- 1.3975 2.0672 1.5038 Frc consts -- 1.0938 1.7685 1.3153 IR Inten -- 1.3926 13.8000 0.0503 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.01 -0.08 0.01 0.01 -0.04 0.00 0.00 2 6 -0.01 0.03 0.01 0.01 0.03 0.00 0.00 0.02 0.00 3 1 -0.04 -0.09 -0.02 -0.01 -0.02 0.00 -0.01 -0.01 0.00 4 1 0.09 0.05 0.01 0.00 0.03 0.00 0.01 0.02 0.00 5 1 0.08 0.03 -0.02 0.01 0.04 0.01 0.01 0.02 0.00 6 6 0.01 0.03 0.01 0.22 0.00 -0.01 0.14 0.01 0.00 7 6 -0.08 0.00 0.00 0.04 0.03 0.00 0.06 -0.05 -0.01 8 6 0.07 -0.03 -0.01 -0.04 0.07 0.01 -0.08 0.01 0.00 9 6 0.00 0.03 0.00 -0.11 0.02 0.02 0.04 0.02 0.00 10 6 -0.08 -0.01 0.00 -0.05 -0.06 -0.01 -0.07 -0.01 0.00 11 6 0.07 -0.03 -0.01 0.01 -0.07 -0.01 0.04 0.00 0.00 12 1 0.45 0.11 0.00 -0.46 -0.27 -0.02 0.23 0.07 0.00 13 1 -0.41 0.23 0.06 0.15 -0.21 -0.04 -0.51 0.31 0.08 14 6 0.00 -0.06 0.00 0.08 0.01 0.00 -0.01 -0.01 0.00 15 6 -0.01 0.03 0.01 -0.03 -0.01 -0.02 0.00 0.01 0.01 16 1 -0.04 -0.08 -0.02 -0.04 -0.07 0.02 -0.01 -0.04 -0.01 17 1 0.07 0.02 -0.01 0.05 0.03 0.00 0.00 0.00 0.00 18 1 0.10 0.06 0.01 -0.01 -0.10 0.02 0.02 0.02 0.00 19 8 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 0.04 -0.03 0.02 -0.05 0.02 -0.02 0.03 -0.02 21 1 0.02 -0.06 0.01 0.29 0.01 0.04 -0.08 -0.01 -0.01 22 1 0.47 0.12 -0.01 0.25 0.20 0.02 -0.57 -0.19 0.01 23 1 -0.41 0.23 0.07 -0.27 0.27 0.07 0.22 -0.17 -0.04 24 1 0.01 -0.04 -0.01 -0.28 -0.10 0.02 -0.20 -0.06 0.01 25 1 -0.01 -0.03 0.01 -0.28 -0.10 -0.01 -0.20 -0.06 0.00 37 38 39 A A A Frequencies -- 1226.5985 1260.4631 1302.7710 Red. masses -- 1.9064 1.4458 1.1775 Frc consts -- 1.6899 1.3534 1.1774 IR Inten -- 4.9966 10.3275 0.1065 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 -0.01 0.00 0.04 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.10 3 1 -0.03 -0.06 -0.01 0.00 0.00 0.00 0.02 0.00 0.15 4 1 0.02 0.01 0.00 0.00 0.00 0.00 -0.10 -0.24 0.03 5 1 0.02 0.01 0.00 -0.01 0.00 0.00 0.09 0.23 0.08 6 6 0.07 0.03 0.00 0.01 0.00 0.00 0.01 -0.04 0.03 7 6 -0.06 -0.04 0.00 -0.02 -0.01 0.00 -0.01 0.01 0.00 8 6 0.02 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 0.00 9 6 0.21 0.03 -0.04 0.05 -0.03 0.03 0.00 -0.02 0.00 10 6 0.05 -0.06 -0.01 0.00 0.00 -0.01 -0.01 0.01 0.00 11 6 -0.08 0.02 0.01 -0.01 0.01 0.00 0.01 0.01 0.00 12 1 -0.47 -0.13 0.00 -0.09 -0.02 0.00 0.00 0.01 0.01 13 1 0.00 -0.01 -0.02 -0.08 0.06 0.05 0.00 0.00 0.01 14 6 -0.09 -0.02 0.01 -0.08 0.03 -0.13 -0.01 0.00 0.00 15 6 0.02 0.02 0.03 0.03 0.00 0.06 0.00 0.00 0.00 16 1 0.02 0.05 -0.03 0.03 0.07 -0.14 0.01 0.01 0.00 17 1 -0.04 -0.03 0.00 -0.11 -0.15 -0.05 -0.01 0.00 0.01 18 1 0.04 0.13 -0.02 0.01 0.17 -0.04 -0.01 0.00 0.00 19 8 0.01 -0.01 0.01 -0.02 0.04 0.02 0.00 0.00 0.00 20 1 -0.07 0.16 -0.07 0.30 -0.61 0.32 0.00 0.01 0.00 21 1 -0.58 0.00 -0.09 0.32 -0.39 0.15 0.00 0.02 -0.01 22 1 -0.03 -0.03 -0.02 0.00 0.00 0.03 -0.03 0.00 0.01 23 1 -0.44 0.24 0.06 -0.06 0.03 0.01 -0.03 0.02 0.02 24 1 -0.08 -0.04 0.01 -0.02 -0.01 0.00 0.57 0.30 -0.01 25 1 -0.08 -0.04 0.00 -0.01 0.00 0.00 -0.57 -0.29 -0.01 40 41 42 A A A Frequencies -- 1308.3171 1332.5424 1369.6911 Red. masses -- 4.2852 1.4246 1.7308 Frc consts -- 4.3216 1.4904 1.9131 IR Inten -- 8.3883 1.4988 40.5459 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.04 0.00 -0.07 0.00 0.01 0.10 0.02 0.00 2 6 -0.07 0.04 -0.02 0.03 -0.01 0.00 -0.03 0.01 0.01 3 1 -0.12 -0.17 0.04 0.05 0.04 0.00 -0.05 -0.05 0.00 4 1 0.15 -0.09 0.07 -0.09 0.01 -0.03 0.08 -0.03 0.04 5 1 0.20 0.07 -0.06 -0.08 0.00 0.04 0.07 -0.03 -0.06 6 6 -0.06 0.28 0.07 0.01 -0.08 -0.02 -0.03 -0.04 -0.01 7 6 0.09 -0.10 -0.02 0.04 -0.01 0.00 -0.08 0.05 0.01 8 6 -0.13 -0.12 -0.02 0.00 0.00 0.00 0.08 0.01 0.00 9 6 -0.04 0.24 0.05 -0.01 0.12 0.02 -0.04 -0.05 -0.02 10 6 0.11 -0.09 -0.02 -0.03 0.00 0.00 -0.07 0.04 0.01 11 6 -0.14 -0.12 -0.02 -0.02 -0.01 0.00 0.09 0.01 0.00 12 1 0.12 -0.03 -0.01 0.39 0.15 0.00 -0.12 -0.08 -0.01 13 1 0.09 -0.08 -0.01 0.33 -0.27 -0.06 0.11 -0.10 -0.03 14 6 0.09 -0.03 -0.04 0.07 0.00 -0.03 0.11 0.04 -0.03 15 6 -0.05 0.02 0.04 -0.04 0.01 0.03 -0.03 0.02 0.04 16 1 -0.09 -0.10 -0.07 -0.05 -0.04 -0.05 -0.08 -0.10 -0.08 17 1 0.09 -0.07 -0.08 0.07 -0.06 -0.07 0.04 -0.13 -0.11 18 1 0.16 0.06 0.04 0.12 0.04 0.03 0.09 0.01 0.06 19 8 0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 20 1 0.05 -0.13 0.06 0.04 -0.08 0.04 0.05 -0.10 0.05 21 1 -0.08 -0.30 0.06 -0.23 -0.24 0.03 -0.61 -0.31 0.01 22 1 0.24 0.02 -0.01 -0.37 -0.15 0.00 -0.06 -0.05 -0.01 23 1 0.21 -0.19 -0.03 -0.33 0.26 0.06 0.18 -0.14 -0.04 24 1 0.01 -0.01 -0.05 0.18 0.07 0.02 -0.36 -0.12 -0.01 25 1 -0.40 -0.20 0.05 0.19 0.07 -0.03 -0.31 -0.11 0.02 43 44 45 A A A Frequencies -- 1379.8204 1407.7052 1409.5145 Red. masses -- 1.4066 1.2083 1.2312 Frc consts -- 1.5778 1.4107 1.4412 IR Inten -- 0.0283 29.8030 35.1402 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.04 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.00 2 6 -0.02 0.03 0.01 -0.01 -0.01 0.00 -0.02 -0.02 0.00 3 1 -0.08 -0.15 -0.02 0.02 0.08 0.01 0.03 0.12 0.01 4 1 0.03 -0.07 0.06 0.04 0.05 -0.03 0.08 0.07 -0.04 5 1 0.02 -0.06 -0.08 0.04 0.04 0.03 0.09 0.06 0.04 6 6 -0.03 -0.04 -0.01 0.01 0.01 0.00 0.01 0.02 0.00 7 6 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 8 6 0.06 0.01 0.00 0.00 -0.01 0.00 0.02 -0.01 0.00 9 6 0.03 0.04 0.01 0.00 0.00 0.00 0.01 0.01 0.01 10 6 -0.03 0.03 0.01 -0.01 0.00 0.00 -0.02 0.00 0.00 11 6 -0.02 -0.01 0.00 0.01 0.00 0.00 0.03 0.00 0.00 12 1 0.22 0.08 0.00 -0.05 -0.02 0.00 -0.09 -0.05 0.00 13 1 0.25 -0.18 -0.04 -0.04 0.02 0.00 0.01 -0.03 0.00 14 6 -0.08 -0.03 0.01 0.04 -0.04 -0.02 -0.02 0.07 0.02 15 6 0.01 -0.03 -0.03 -0.07 -0.08 0.00 -0.05 -0.08 0.01 16 1 0.07 0.17 0.05 0.09 0.43 -0.02 0.07 0.30 0.00 17 1 0.05 0.12 0.09 0.40 0.20 0.10 0.21 0.19 0.17 18 1 0.01 0.04 -0.06 0.28 0.21 -0.10 0.18 0.27 -0.14 19 8 0.01 0.00 0.00 -0.02 0.03 0.03 0.02 -0.03 -0.03 20 1 -0.02 0.04 -0.02 0.15 -0.29 0.18 -0.17 0.30 -0.19 21 1 0.40 0.23 -0.02 -0.18 0.40 -0.29 0.16 -0.52 0.36 22 1 -0.27 -0.12 0.00 0.02 0.00 0.00 -0.03 -0.03 0.00 23 1 -0.19 0.12 0.03 0.05 -0.04 -0.01 0.05 -0.05 -0.01 24 1 -0.41 -0.14 -0.01 0.06 0.02 0.00 0.04 0.02 0.00 25 1 -0.37 -0.13 0.02 0.05 0.02 0.00 0.03 0.02 0.00 46 47 48 A A A Frequencies -- 1416.6351 1449.7598 1481.9241 Red. masses -- 1.2484 2.3765 1.0860 Frc consts -- 1.4761 2.9429 1.4052 IR Inten -- 0.4295 17.7861 6.0316 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.06 0.07 0.01 -0.02 0.07 0.01 2 6 -0.08 -0.10 0.00 -0.03 -0.03 0.00 0.00 0.00 0.00 3 1 0.12 0.54 0.04 0.01 0.11 0.00 -0.03 -0.06 -0.01 4 1 0.38 0.33 -0.17 0.09 0.09 -0.05 -0.04 0.07 -0.04 5 1 0.42 0.29 0.18 0.12 0.08 0.05 -0.03 0.06 0.06 6 6 0.00 0.00 0.00 -0.03 -0.13 -0.02 0.00 0.01 0.00 7 6 -0.01 -0.01 0.00 0.13 0.01 0.00 -0.02 0.01 0.00 8 6 0.02 0.00 0.00 -0.12 0.04 0.02 0.01 -0.01 0.00 9 6 0.01 0.02 0.00 -0.02 -0.13 -0.03 0.01 0.02 0.00 10 6 -0.02 0.00 0.00 0.13 0.01 0.00 -0.01 0.00 0.00 11 6 0.01 -0.01 0.00 -0.13 0.04 0.01 0.01 0.00 0.00 12 1 0.00 -0.01 0.00 0.32 0.23 0.02 0.00 -0.01 0.00 13 1 0.07 -0.07 -0.02 -0.21 0.28 0.06 0.02 -0.02 -0.01 14 6 -0.01 -0.02 0.00 0.04 0.06 0.00 -0.01 -0.01 0.00 15 6 0.02 0.03 0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 16 1 -0.02 -0.12 0.02 0.01 0.08 -0.06 0.00 -0.01 0.01 17 1 -0.10 -0.06 -0.05 0.09 0.05 0.05 -0.01 0.00 0.00 18 1 -0.08 -0.09 0.04 0.03 0.10 -0.05 0.01 -0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.02 -0.03 0.02 -0.02 0.01 -0.01 0.00 0.00 0.00 21 1 0.06 0.10 -0.05 -0.23 -0.14 0.05 0.02 0.01 0.00 22 1 -0.08 -0.04 0.00 0.29 0.22 0.02 0.01 -0.02 0.00 23 1 -0.04 0.01 0.00 -0.23 0.30 0.06 0.07 -0.06 -0.01 24 1 -0.03 0.00 0.00 -0.22 -0.17 0.07 0.20 -0.55 0.37 25 1 -0.02 0.01 0.01 -0.19 -0.14 -0.09 0.15 -0.46 -0.49 49 50 51 A A A Frequencies -- 1495.4589 1498.7625 1501.8233 Red. masses -- 1.0552 1.0485 1.0388 Frc consts -- 1.3904 1.3876 1.3805 IR Inten -- 5.6062 4.7144 8.0391 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 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 3 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 -0.10 0.69 4 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.47 0.07 -0.01 5 1 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.50 0.02 0.13 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 6 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 10 6 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 1 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 13 1 0.02 -0.02 -0.01 -0.02 0.02 -0.01 0.00 0.00 0.00 14 6 0.04 -0.01 -0.02 -0.01 0.01 -0.02 0.00 0.00 0.00 15 6 0.03 -0.03 -0.03 -0.03 0.01 -0.04 0.00 0.00 0.00 16 1 -0.06 -0.36 0.28 0.08 0.15 0.65 0.00 0.00 0.01 17 1 -0.43 0.34 0.43 -0.27 -0.17 -0.12 0.00 0.00 0.00 18 1 0.00 0.45 -0.26 0.60 -0.19 0.16 0.00 0.00 0.00 19 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.03 -0.08 0.04 0.01 -0.01 0.01 0.00 0.00 0.00 21 1 -0.09 0.01 -0.06 0.00 -0.05 0.01 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.02 0.01 0.00 0.01 0.00 0.00 23 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 24 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.04 -0.04 -0.01 25 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 0.04 0.01 52 53 54 A A A Frequencies -- 1509.1750 1550.3705 1605.4700 Red. masses -- 1.0540 2.3497 5.8356 Frc consts -- 1.4145 3.3276 8.8622 IR Inten -- 6.2461 17.3277 0.2251 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.00 -0.03 0.00 0.00 -0.03 -0.04 -0.01 2 6 0.04 -0.03 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 3 1 -0.09 -0.37 -0.10 0.00 0.01 -0.02 -0.01 -0.02 0.01 4 1 -0.33 0.48 -0.31 -0.02 0.01 -0.01 0.02 -0.01 0.01 5 1 -0.19 0.40 0.43 0.00 0.01 0.01 0.01 0.00 -0.01 6 6 -0.01 0.01 0.00 0.15 -0.03 -0.01 0.05 0.33 0.05 7 6 0.00 0.00 0.00 -0.08 0.11 0.02 0.06 -0.21 -0.04 8 6 0.01 0.00 0.00 -0.11 -0.08 -0.01 0.14 0.19 0.03 9 6 0.00 0.00 0.00 0.15 -0.03 -0.01 -0.05 -0.33 -0.06 10 6 0.00 0.00 0.00 -0.08 0.11 0.02 -0.06 0.21 0.04 11 6 0.00 0.00 0.00 -0.10 -0.08 -0.01 -0.13 -0.19 -0.03 12 1 -0.01 -0.01 0.00 0.45 0.12 0.00 0.33 -0.01 -0.02 13 1 0.00 0.00 0.00 0.41 -0.23 -0.06 0.34 -0.06 -0.03 14 6 0.00 0.00 0.00 -0.03 0.00 0.00 0.02 0.05 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 16 1 0.00 -0.01 0.00 0.00 0.01 -0.01 0.01 0.02 0.00 17 1 0.00 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 0.02 18 1 -0.01 0.01 0.00 -0.02 0.01 -0.01 -0.01 0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.03 0.01 0.00 -0.18 -0.04 0.01 22 1 -0.01 0.00 0.00 0.44 0.13 -0.01 -0.33 0.01 0.02 23 1 0.02 -0.02 0.00 0.40 -0.23 -0.06 -0.33 0.06 0.02 24 1 -0.08 0.05 -0.06 -0.05 0.06 -0.04 0.20 -0.05 0.05 25 1 -0.07 0.03 0.08 -0.05 0.05 0.05 0.16 -0.04 -0.07 55 56 57 A A A Frequencies -- 1651.6657 3008.6775 3025.4939 Red. masses -- 5.5066 1.0608 1.0443 Frc consts -- 8.8506 5.6578 5.6321 IR Inten -- 5.1706 19.8494 9.3380 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.02 -0.06 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 3 1 0.01 0.02 0.00 0.05 -0.02 -0.01 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 -0.02 -0.04 0.00 0.00 0.00 5 1 0.01 0.00 0.00 0.02 -0.05 0.06 0.00 0.00 0.00 6 6 0.20 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.27 0.11 0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.28 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.19 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.26 -0.11 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.28 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.32 0.20 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 13 1 -0.25 0.27 0.06 0.00 0.00 0.00 -0.01 -0.02 0.00 14 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 -0.02 16 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.34 -0.11 -0.04 17 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.32 -0.37 18 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.09 0.31 0.62 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 21 1 0.04 -0.02 0.01 0.00 0.00 0.00 0.06 -0.16 -0.31 22 1 -0.32 -0.21 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.26 -0.28 -0.06 0.00 0.01 0.00 0.00 0.00 0.00 24 1 -0.04 0.05 -0.03 -0.10 0.27 0.52 0.00 0.00 0.00 25 1 -0.04 0.04 0.04 -0.20 0.49 -0.59 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3027.9189 3028.1400 3032.9923 Red. masses -- 1.0912 1.0435 1.0767 Frc consts -- 5.8944 5.6377 5.8358 IR Inten -- 12.1264 21.7760 16.8007 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.00 0.00 0.03 0.00 0.00 0.00 2 6 0.01 0.02 -0.02 -0.02 -0.04 -0.01 0.00 0.00 0.00 3 1 -0.20 0.06 0.01 0.45 -0.14 -0.05 0.00 0.00 0.00 4 1 0.01 -0.03 -0.07 -0.07 0.28 0.54 0.00 0.00 0.00 5 1 0.08 -0.23 0.26 -0.11 0.33 -0.39 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 0.07 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.07 0.02 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.07 -0.20 0.23 18 1 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.06 -0.12 19 8 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 -0.01 0.01 0.01 21 1 0.00 0.00 0.01 0.00 0.00 0.00 0.16 -0.40 -0.80 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 24 1 0.13 -0.36 -0.64 0.04 -0.12 -0.21 0.00 0.00 -0.01 25 1 -0.14 0.34 -0.37 -0.06 0.16 -0.17 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3088.0577 3088.2377 3090.0085 Red. masses -- 1.1023 1.1008 1.1011 Frc consts -- 6.1934 6.1856 6.1943 IR Inten -- 17.9334 44.1990 36.9979 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 2 6 -0.01 0.01 -0.09 0.00 0.00 0.02 -0.08 0.05 0.01 3 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.82 -0.23 -0.08 4 1 -0.07 0.33 0.59 0.02 -0.08 -0.14 0.02 -0.16 -0.32 5 1 0.14 -0.44 0.48 -0.03 0.10 -0.11 0.06 -0.23 0.27 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 1 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 0.01 0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.02 0.00 -0.01 0.09 0.00 0.00 0.00 16 1 0.03 -0.01 0.00 0.12 -0.04 0.01 0.00 0.00 0.00 17 1 -0.03 0.11 -0.12 -0.15 0.46 -0.49 0.00 0.00 0.00 18 1 0.02 -0.07 -0.13 0.08 -0.31 -0.56 0.00 0.00 0.00 19 8 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 0.01 0.00 0.00 0.00 0.00 21 1 0.01 -0.02 -0.04 0.03 -0.08 -0.16 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.00 24 1 -0.02 0.07 0.12 0.01 -0.02 -0.03 0.01 -0.03 -0.06 25 1 0.03 -0.09 0.10 -0.01 0.02 -0.02 0.02 -0.04 0.05 64 65 66 A A A Frequencies -- 3107.9204 3147.8561 3165.2838 Red. masses -- 1.1007 1.0884 1.0878 Frc consts -- 6.2642 6.3541 6.4211 IR Inten -- 24.4885 14.3780 3.9796 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 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 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.07 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.03 -0.08 -0.01 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 -0.35 0.89 0.17 0.02 -0.04 -0.01 13 1 0.02 0.02 0.00 -0.14 -0.19 -0.02 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 6 -0.08 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.85 -0.26 -0.08 0.01 0.00 0.00 0.00 0.00 0.00 17 1 0.07 -0.24 0.28 0.00 -0.01 0.01 0.00 0.00 0.00 18 1 0.01 -0.09 -0.19 0.00 0.00 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.01 22 1 0.00 0.00 0.00 -0.01 0.04 0.01 -0.33 0.83 0.15 23 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.25 -0.33 -0.05 24 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 67 68 69 A A A Frequencies -- 3184.4170 3186.7062 3804.6757 Red. masses -- 1.0910 1.0923 1.0662 Frc consts -- 6.5182 6.5352 9.0934 IR Inten -- 19.5511 3.0789 19.4967 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 -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 -0.02 -0.02 0.00 0.04 0.06 0.01 0.00 0.00 0.00 8 6 0.01 -0.01 0.00 -0.01 0.03 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.05 -0.06 -0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 11 6 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 -0.08 0.19 0.04 -0.04 0.09 0.02 0.00 0.00 0.00 13 1 0.53 0.71 0.09 0.23 0.30 0.04 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.00 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 -0.06 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.31 0.27 0.91 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 22 1 -0.06 0.15 0.03 0.14 -0.34 -0.06 0.00 0.00 0.00 23 1 0.22 0.28 0.04 -0.50 -0.66 -0.09 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 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 Molecular mass: 150.10447 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 596.144494 3360.792349 3809.942114 X 0.999855 0.016789 -0.002953 Y -0.016746 0.999764 0.013813 Z 0.003184 -0.013762 0.999900 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14529 0.02577 0.02273 Rotational constants (GHZ): 3.02736 0.53700 0.47369 Zero-point vibrational energy 568567.2 (Joules/Mol) 135.89082 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 22.83 29.48 126.62 229.11 302.16 (Kelvin) 350.19 383.58 407.74 416.11 473.18 565.47 593.39 631.17 686.40 735.03 842.66 944.57 985.74 1047.86 1130.65 1162.20 1221.91 1233.67 1289.12 1391.44 1412.33 1422.98 1468.68 1496.92 1530.96 1560.82 1569.12 1595.18 1658.23 1733.72 1752.99 1764.80 1813.52 1874.39 1882.37 1917.23 1970.68 1985.25 2025.37 2027.97 2038.22 2085.88 2132.16 2151.63 2156.38 2160.79 2171.36 2230.63 2309.91 2376.38 4328.81 4353.01 4356.49 4356.81 4363.79 4443.02 4443.28 4445.83 4471.60 4529.06 4554.13 4581.66 4584.95 5474.07 Zero-point correction= 0.216556 (Hartree/Particle) Thermal correction to Energy= 0.228034 Thermal correction to Enthalpy= 0.228978 Thermal correction to Gibbs Free Energy= 0.177379 Sum of electronic and zero-point Energies= -464.647383 Sum of electronic and thermal Energies= -464.635905 Sum of electronic and thermal Enthalpies= -464.634960 Sum of electronic and thermal Free Energies= -464.686560 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 143.093 43.171 108.600 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.929 Rotational 0.889 2.981 30.413 Vibrational 141.316 37.209 37.258 Vibration 1 0.593 1.986 7.094 Vibration 2 0.593 1.986 6.586 Vibration 3 0.601 1.958 3.704 Vibration 4 0.621 1.892 2.559 Vibration 5 0.642 1.826 2.044 Vibration 6 0.659 1.774 1.778 Vibration 7 0.672 1.734 1.618 Vibration 8 0.682 1.704 1.513 Vibration 9 0.686 1.694 1.479 Vibration 10 0.712 1.618 1.266 Vibration 11 0.760 1.485 0.989 Vibration 12 0.776 1.443 0.918 Vibration 13 0.799 1.386 0.831 Vibration 14 0.834 1.301 0.718 Vibration 15 0.866 1.226 0.631 Vibration 16 0.943 1.062 0.475 Q Log10(Q) Ln(Q) Total Bot 0.258051D-81 -81.588294 -187.863990 Total V=0 0.104773D+19 18.020249 41.493156 Vib (Bot) 0.360959D-95 -95.442542 -219.764575 Vib (Bot) 1 0.130549D+02 1.115773 2.569161 Vib (Bot) 2 0.101085D+02 1.004687 2.313377 Vib (Bot) 3 0.233716D+01 0.368689 0.848937 Vib (Bot) 4 0.126988D+01 0.103763 0.238923 Vib (Bot) 5 0.945748D+00 -0.024225 -0.055780 Vib (Bot) 6 0.804345D+00 -0.094558 -0.217727 Vib (Bot) 7 0.726152D+00 -0.138972 -0.319996 Vib (Bot) 8 0.677205D+00 -0.169280 -0.389781 Vib (Bot) 9 0.661501D+00 -0.179469 -0.413243 Vib (Bot) 10 0.568528D+00 -0.245248 -0.564705 Vib (Bot) 11 0.455806D+00 -0.341220 -0.785687 Vib (Bot) 12 0.428197D+00 -0.368356 -0.848172 Vib (Bot) 13 0.394474D+00 -0.403982 -0.930202 Vib (Bot) 14 0.351444D+00 -0.454144 -1.045704 Vib (Bot) 15 0.318593D+00 -0.496764 -1.143842 Vib (Bot) 16 0.258698D+00 -0.587208 -1.352096 Vib (V=0) 0.146555D+05 4.166001 9.592571 Vib (V=0) 1 0.135644D+02 1.132402 2.607452 Vib (V=0) 2 0.106209D+02 1.026160 2.362820 Vib (V=0) 3 0.289005D+01 0.460905 1.061273 Vib (V=0) 4 0.186477D+01 0.270625 0.623138 Vib (V=0) 5 0.156978D+01 0.195840 0.450938 Vib (V=0) 6 0.144709D+01 0.160494 0.369551 Vib (V=0) 7 0.138164D+01 0.140396 0.323275 Vib (V=0) 8 0.134179D+01 0.127684 0.294003 Vib (V=0) 9 0.132921D+01 0.123593 0.284582 Vib (V=0) 10 0.125712D+01 0.099375 0.228820 Vib (V=0) 11 0.117658D+01 0.070621 0.162611 Vib (V=0) 12 0.115830D+01 0.063819 0.146949 Vib (V=0) 13 0.113688D+01 0.055713 0.128283 Vib (V=0) 14 0.111116D+01 0.045775 0.105402 Vib (V=0) 15 0.109288D+01 0.038571 0.088812 Vib (V=0) 16 0.106296D+01 0.026517 0.061058 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.722846D+08 7.859046 18.096121 Rotational 0.989013D+06 5.995202 13.804463 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004750 -0.000001502 -0.000001391 2 6 0.000000602 -0.000006922 -0.000000087 3 1 0.000000148 -0.000006662 -0.000000537 4 1 -0.000000802 -0.000009677 0.000004018 5 1 -0.000000004 -0.000009065 -0.000003190 6 6 -0.000000266 0.000004261 0.000008525 7 6 0.000009221 -0.000005468 -0.000000651 8 6 -0.000006761 -0.000006614 -0.000008203 9 6 -0.000001561 0.000000029 0.000010905 10 6 0.000009221 0.000005885 -0.000000728 11 6 -0.000007927 0.000001223 -0.000006744 12 1 0.000001379 0.000009073 0.000001300 13 1 -0.000000853 0.000010282 0.000000328 14 6 -0.000000738 0.000004908 -0.000002735 15 6 -0.000002192 0.000005663 0.000000337 16 1 0.000000357 0.000006564 0.000000841 17 1 -0.000001043 0.000008236 0.000005756 18 1 0.000001623 0.000009021 -0.000002588 19 8 0.000001588 -0.000001570 -0.000006054 20 1 0.000002789 -0.000001055 -0.000008004 21 1 -0.000001387 -0.000002059 0.000005099 22 1 0.000001091 -0.000007839 0.000001468 23 1 -0.000001359 -0.000010627 0.000000485 24 1 0.000001867 0.000002109 -0.000002749 25 1 -0.000000242 0.000001803 0.000004599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010905 RMS 0.000005035 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005934 RMS 0.000001365 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 --- 0.00007 0.00034 0.00260 0.00347 0.00390 Eigenvalues --- 0.01516 0.01611 0.01704 0.02026 0.02083 Eigenvalues --- 0.02317 0.02554 0.02651 0.02743 0.03750 Eigenvalues --- 0.04238 0.04309 0.04436 0.04544 0.04612 Eigenvalues --- 0.04643 0.05932 0.07720 0.08280 0.11315 Eigenvalues --- 0.11501 0.11665 0.12025 0.12163 0.12247 Eigenvalues --- 0.12817 0.12900 0.14148 0.14226 0.15950 Eigenvalues --- 0.16163 0.18308 0.19193 0.19365 0.19757 Eigenvalues --- 0.19991 0.20592 0.23037 0.24132 0.27608 Eigenvalues --- 0.28521 0.29267 0.29984 0.31430 0.31872 Eigenvalues --- 0.31959 0.33102 0.33119 0.33190 0.33432 Eigenvalues --- 0.33681 0.34260 0.34275 0.35035 0.35398 Eigenvalues --- 0.35525 0.36355 0.36519 0.40724 0.42064 Eigenvalues --- 0.45414 0.45803 0.50006 0.52100 Angle between quadratic step and forces= 86.70 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00056095 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88740 0.00000 0.00000 0.00001 0.00001 2.88741 R2 2.86784 0.00000 0.00000 -0.00002 -0.00002 2.86782 R3 2.07013 0.00000 0.00000 -0.00001 -0.00001 2.07012 R4 2.07105 0.00000 0.00000 0.00001 0.00001 2.07107 R5 2.06336 0.00000 0.00000 0.00000 0.00000 2.06336 R6 2.06456 0.00000 0.00000 0.00000 0.00000 2.06455 R7 2.06477 0.00000 0.00000 0.00000 0.00000 2.06477 R8 2.63847 -0.00001 0.00000 -0.00002 -0.00002 2.63845 R9 2.63842 0.00000 0.00000 0.00002 0.00002 2.63843 R10 2.62663 0.00000 0.00000 0.00002 0.00002 2.62665 R11 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R12 2.63814 -0.00001 0.00000 -0.00002 -0.00002 2.63811 R13 2.04887 0.00000 0.00000 0.00000 0.00000 2.04886 R14 2.63717 0.00000 0.00000 0.00002 0.00002 2.63719 R15 2.87560 0.00000 0.00000 0.00000 0.00000 2.87560 R16 2.62730 -0.00001 0.00000 -0.00002 -0.00002 2.62728 R17 2.04593 0.00000 0.00000 0.00000 0.00000 2.04593 R18 2.05145 0.00000 0.00000 0.00000 0.00000 2.05145 R19 2.88087 0.00000 0.00000 -0.00001 -0.00001 2.88086 R20 2.72031 0.00000 0.00000 0.00000 0.00000 2.72032 R21 2.06743 0.00000 0.00000 0.00000 0.00000 2.06743 R22 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R23 2.06474 0.00000 0.00000 0.00000 0.00000 2.06474 R24 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R25 1.82353 0.00000 0.00000 0.00000 0.00000 1.82353 A1 2.03342 0.00000 0.00000 -0.00001 -0.00001 2.03341 A2 1.90294 0.00000 0.00000 0.00000 0.00000 1.90294 A3 1.90145 0.00000 0.00000 -0.00002 -0.00002 1.90143 A4 1.88822 0.00000 0.00000 0.00000 0.00000 1.88823 A5 1.88939 0.00000 0.00000 0.00002 0.00002 1.88942 A6 1.83864 0.00000 0.00000 0.00000 0.00000 1.83864 A7 1.92310 0.00000 0.00000 -0.00001 -0.00001 1.92310 A8 1.95133 0.00000 0.00000 0.00001 0.00001 1.95134 A9 1.94898 0.00000 0.00000 -0.00002 -0.00002 1.94896 A10 1.87596 0.00000 0.00000 -0.00002 -0.00002 1.87594 A11 1.87865 0.00000 0.00000 0.00003 0.00003 1.87868 A12 1.88272 0.00000 0.00000 0.00000 0.00000 1.88272 A13 2.15027 0.00000 0.00000 0.00000 0.00000 2.15027 A14 2.08297 0.00000 0.00000 0.00001 0.00001 2.08298 A15 2.04992 0.00000 0.00000 0.00000 0.00000 2.04991 A16 2.11339 0.00000 0.00000 0.00000 0.00000 2.11339 A17 2.09618 0.00000 0.00000 0.00001 0.00001 2.09619 A18 2.07361 0.00000 0.00000 -0.00001 -0.00001 2.07360 A19 2.11789 0.00000 0.00000 0.00000 0.00000 2.11789 A20 2.08681 0.00000 0.00000 -0.00002 -0.00002 2.08679 A21 2.07844 0.00000 0.00000 0.00002 0.00002 2.07846 A22 2.05395 0.00000 0.00000 0.00000 0.00000 2.05395 A23 2.07256 0.00000 0.00000 0.00001 0.00001 2.07257 A24 2.15666 0.00000 0.00000 -0.00001 -0.00001 2.15665 A25 2.10976 0.00000 0.00000 0.00000 0.00000 2.10976 A26 2.10004 0.00000 0.00000 -0.00001 -0.00001 2.10003 A27 2.07338 0.00000 0.00000 0.00001 0.00001 2.07339 A28 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A29 2.08248 0.00000 0.00000 -0.00002 -0.00002 2.08246 A30 2.07924 0.00000 0.00000 0.00002 0.00002 2.07926 A31 2.01669 0.00000 0.00000 0.00001 0.00001 2.01670 A32 1.93182 0.00000 0.00000 -0.00001 -0.00001 1.93181 A33 1.88371 0.00000 0.00000 0.00000 0.00000 1.88371 A34 1.92945 0.00000 0.00000 -0.00002 -0.00002 1.92943 A35 1.88724 0.00000 0.00000 0.00002 0.00002 1.88726 A36 1.80112 0.00000 0.00000 0.00000 0.00000 1.80112 A37 1.90267 0.00000 0.00000 0.00000 0.00000 1.90268 A38 1.94539 0.00000 0.00000 -0.00001 -0.00001 1.94538 A39 1.94717 0.00000 0.00000 -0.00001 -0.00001 1.94716 A40 1.89221 0.00000 0.00000 0.00001 0.00001 1.89222 A41 1.88483 0.00000 0.00000 0.00000 0.00000 1.88483 A42 1.88986 0.00000 0.00000 0.00000 0.00000 1.88986 A43 1.88665 0.00000 0.00000 0.00000 0.00000 1.88664 D1 3.12532 0.00000 0.00000 -0.00036 -0.00036 3.12497 D2 -1.07287 0.00000 0.00000 -0.00037 -0.00037 -1.07324 D3 1.03846 0.00000 0.00000 -0.00038 -0.00038 1.03809 D4 0.98293 0.00000 0.00000 -0.00035 -0.00035 0.98258 D5 3.06793 0.00000 0.00000 -0.00037 -0.00037 3.06756 D6 -1.10392 0.00000 0.00000 -0.00037 -0.00037 -1.10430 D7 -1.01513 0.00000 0.00000 -0.00034 -0.00034 -1.01547 D8 1.06987 0.00000 0.00000 -0.00036 -0.00036 1.06951 D9 -3.10198 0.00000 0.00000 -0.00036 -0.00036 -3.10235 D10 0.07572 0.00000 0.00000 0.00125 0.00125 0.07697 D11 -3.07343 0.00000 0.00000 0.00121 0.00121 -3.07222 D12 2.22575 0.00000 0.00000 0.00125 0.00125 2.22700 D13 -0.92341 0.00000 0.00000 0.00121 0.00121 -0.92219 D14 -2.07328 0.00000 0.00000 0.00126 0.00126 -2.07202 D15 1.06076 0.00000 0.00000 0.00122 0.00122 1.06198 D16 3.13288 0.00000 0.00000 -0.00008 -0.00008 3.13280 D17 -0.00678 0.00000 0.00000 -0.00011 -0.00011 -0.00689 D18 -0.00129 0.00000 0.00000 -0.00004 -0.00004 -0.00133 D19 -3.14095 0.00000 0.00000 -0.00007 -0.00007 -3.14102 D20 -3.13283 0.00000 0.00000 0.00010 0.00010 -3.13273 D21 0.00752 0.00000 0.00000 0.00008 0.00008 0.00760 D22 0.00163 0.00000 0.00000 0.00006 0.00006 0.00170 D23 -3.14120 0.00000 0.00000 0.00004 0.00004 -3.14116 D24 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D25 3.13326 0.00000 0.00000 0.00001 0.00001 3.13327 D26 3.14132 0.00000 0.00000 0.00003 0.00003 3.14135 D27 -0.01024 0.00000 0.00000 0.00004 0.00004 -0.01020 D28 -0.00220 0.00000 0.00000 0.00002 0.00002 -0.00218 D29 3.13363 0.00000 0.00000 -0.00001 -0.00001 3.13362 D30 -3.13387 0.00000 0.00000 0.00001 0.00001 -3.13386 D31 0.00196 0.00000 0.00000 -0.00002 -0.00002 0.00194 D32 0.00253 0.00000 0.00000 0.00000 0.00000 0.00253 D33 -3.13602 0.00000 0.00000 -0.00002 -0.00002 -3.13604 D34 -3.13301 0.00000 0.00000 0.00003 0.00003 -3.13297 D35 0.01163 0.00000 0.00000 0.00002 0.00002 0.01165 D36 3.08971 0.00000 0.00000 -0.00017 -0.00017 3.08954 D37 -0.98374 0.00000 0.00000 -0.00020 -0.00020 -0.98394 D38 0.97538 0.00000 0.00000 -0.00020 -0.00020 0.97518 D39 -0.05800 0.00000 0.00000 -0.00021 -0.00021 -0.05821 D40 2.15173 0.00000 0.00000 -0.00024 -0.00024 2.15149 D41 -2.17233 0.00000 0.00000 -0.00024 -0.00024 -2.17257 D42 -0.00232 0.00000 0.00000 -0.00004 -0.00004 -0.00237 D43 3.14051 0.00000 0.00000 -0.00002 -0.00002 3.14049 D44 3.13627 0.00000 0.00000 -0.00003 -0.00003 3.13624 D45 -0.00408 0.00000 0.00000 0.00000 0.00000 -0.00409 D46 3.13972 0.00000 0.00000 0.00004 0.00004 3.13977 D47 -1.05537 0.00000 0.00000 0.00006 0.00006 -1.05532 D48 1.05969 0.00000 0.00000 0.00005 0.00005 1.05974 D49 0.92880 0.00000 0.00000 0.00007 0.00007 0.92886 D50 3.01688 0.00000 0.00000 0.00008 0.00008 3.01696 D51 -1.15124 0.00000 0.00000 0.00007 0.00007 -1.15117 D52 -1.03103 0.00000 0.00000 0.00007 0.00007 -1.03097 D53 1.05705 0.00000 0.00000 0.00008 0.00008 1.05713 D54 -3.11107 0.00000 0.00000 0.00007 0.00007 -3.11100 D55 -0.92539 0.00000 0.00000 0.00002 0.00002 -0.92537 D56 1.33192 0.00000 0.00000 0.00001 0.00001 1.33193 D57 -2.93681 0.00000 0.00000 0.00002 0.00002 -2.93678 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 300 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 09 at Tue Aug 27 22:21:46 2019.