Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/385173/Gau-23056.inp" -scrdir="/scratch/webmo-13362/385173/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 23057. 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 23-Jun-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) 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=1,6=6,7=1,11=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=1,6=6,7=1,11=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; ------------------------------------------------------ C11H16O (S),(R)-alpha-(1-methylpropyl)-benzenemethanol ------------------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 H 3 B7 2 A6 1 D5 0 H 3 B8 2 A7 1 D6 0 C 2 B9 1 A8 3 D7 0 H 10 B10 2 A9 1 D8 0 H 10 B11 2 A10 1 D9 0 H 10 B12 2 A11 1 D10 0 H 2 B13 1 A12 3 D11 0 C 1 B14 2 A13 3 D12 0 C 15 B15 1 A14 2 D13 0 C 16 B16 15 A15 1 D14 0 C 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 C 15 B19 16 A18 17 D17 0 H 20 B20 15 A19 16 D18 0 H 19 B21 20 A20 15 D19 0 H 18 B22 17 A21 16 D20 0 H 17 B23 18 A22 19 D21 0 H 16 B24 17 A23 18 D22 0 O 1 B25 2 A24 3 D23 0 H 26 B26 1 A25 2 D24 0 H 1 B27 2 A26 3 D25 0 Variables: B1 1.54 B2 1.54 B3 1.54 B4 1.09 B5 1.09 B6 1.09 B7 1.09 B8 1.09 B9 1.54 B10 1.09 B11 1.09 B12 1.09 B13 1.09 B14 1.54 B15 1.4245 B16 1.4245 B17 1.4245 B18 1.4245 B19 1.4245 B20 1.09 B21 1.09 B22 1.09 B23 1.09 B24 1.09 B25 1.5 B26 1.05 B27 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 109.47122 A12 109.47122 A13 109.47122 A14 120. A15 120. A16 120. A17 120. A18 120. A19 120. A20 120. A21 120. A22 120. A23 120. A24 109.47122 A25 109.47122 A26 109.47122 D1 180. D2 180. D3 -60. D4 60. D5 -60. D6 60. D7 120. D8 180. D9 -60. D10 60. D11 -120. D12 -180. D13 -180. D14 -180. D15 0. D16 0. D17 0. D18 -180. D19 -180. D20 180. D21 -180. D22 180. D23 -60. D24 -20.54637 D25 60. 16 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,15) 1.54 estimate D2E/DX2 ! ! R3 R(1,26) 1.5 estimate D2E/DX2 ! ! R4 R(1,28) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,10) 1.54 estimate D2E/DX2 ! ! R7 R(2,14) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.54 estimate D2E/DX2 ! ! R9 R(3,8) 1.09 estimate D2E/DX2 ! ! R10 R(3,9) 1.09 estimate D2E/DX2 ! ! R11 R(4,5) 1.09 estimate D2E/DX2 ! ! R12 R(4,6) 1.09 estimate D2E/DX2 ! ! R13 R(4,7) 1.09 estimate D2E/DX2 ! ! R14 R(10,11) 1.09 estimate D2E/DX2 ! ! R15 R(10,12) 1.09 estimate D2E/DX2 ! ! R16 R(10,13) 1.09 estimate D2E/DX2 ! ! R17 R(15,16) 1.4245 estimate D2E/DX2 ! ! R18 R(15,20) 1.4245 estimate D2E/DX2 ! ! R19 R(16,17) 1.4245 estimate D2E/DX2 ! ! R20 R(16,25) 1.09 estimate D2E/DX2 ! ! R21 R(17,18) 1.4245 estimate D2E/DX2 ! ! R22 R(17,24) 1.09 estimate D2E/DX2 ! ! R23 R(18,19) 1.4245 estimate D2E/DX2 ! ! R24 R(18,23) 1.09 estimate D2E/DX2 ! ! R25 R(19,20) 1.4245 estimate D2E/DX2 ! ! R26 R(19,22) 1.09 estimate D2E/DX2 ! ! R27 R(20,21) 1.09 estimate D2E/DX2 ! ! R28 R(26,27) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,15) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,26) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,28) 109.4712 estimate D2E/DX2 ! ! A4 A(15,1,26) 109.4712 estimate D2E/DX2 ! ! A5 A(15,1,28) 109.4712 estimate D2E/DX2 ! ! A6 A(26,1,28) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,10) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,14) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,10) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,14) 109.4712 estimate D2E/DX2 ! ! A12 A(10,2,14) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,8) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,9) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,8) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,9) 109.4712 estimate D2E/DX2 ! ! A18 A(8,3,9) 109.4712 estimate D2E/DX2 ! ! A19 A(3,4,5) 109.4712 estimate D2E/DX2 ! ! A20 A(3,4,6) 109.4712 estimate D2E/DX2 ! ! A21 A(3,4,7) 109.4712 estimate D2E/DX2 ! ! A22 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A23 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A24 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A25 A(2,10,11) 109.4712 estimate D2E/DX2 ! ! A26 A(2,10,12) 109.4712 estimate D2E/DX2 ! ! A27 A(2,10,13) 109.4712 estimate D2E/DX2 ! ! A28 A(11,10,12) 109.4712 estimate D2E/DX2 ! ! A29 A(11,10,13) 109.4712 estimate D2E/DX2 ! ! A30 A(12,10,13) 109.4712 estimate D2E/DX2 ! ! A31 A(1,15,16) 120.0 estimate D2E/DX2 ! ! A32 A(1,15,20) 120.0 estimate D2E/DX2 ! ! A33 A(16,15,20) 120.0 estimate D2E/DX2 ! ! A34 A(15,16,17) 120.0 estimate D2E/DX2 ! ! A35 A(15,16,25) 120.0 estimate D2E/DX2 ! ! A36 A(17,16,25) 120.0 estimate D2E/DX2 ! ! A37 A(16,17,18) 120.0 estimate D2E/DX2 ! ! A38 A(16,17,24) 120.0 estimate D2E/DX2 ! ! A39 A(18,17,24) 120.0 estimate D2E/DX2 ! ! A40 A(17,18,19) 120.0 estimate D2E/DX2 ! ! A41 A(17,18,23) 120.0 estimate D2E/DX2 ! ! A42 A(19,18,23) 120.0 estimate D2E/DX2 ! ! A43 A(18,19,20) 120.0 estimate D2E/DX2 ! ! A44 A(18,19,22) 120.0 estimate D2E/DX2 ! ! A45 A(20,19,22) 120.0 estimate D2E/DX2 ! ! A46 A(15,20,19) 120.0 estimate D2E/DX2 ! ! A47 A(15,20,21) 120.0 estimate D2E/DX2 ! ! A48 A(19,20,21) 120.0 estimate D2E/DX2 ! ! A49 A(1,26,27) 109.4712 estimate D2E/DX2 ! ! D1 D(15,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(15,1,2,10) -60.0 estimate D2E/DX2 ! ! D3 D(15,1,2,14) 60.0 estimate D2E/DX2 ! ! D4 D(26,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(26,1,2,10) 60.0 estimate D2E/DX2 ! ! D6 D(26,1,2,14) 180.0 estimate D2E/DX2 ! ! D7 D(28,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(28,1,2,10) 180.0 estimate D2E/DX2 ! ! D9 D(28,1,2,14) -60.0 estimate D2E/DX2 ! ! D10 D(2,1,15,16) -180.0 estimate D2E/DX2 ! ! D11 D(2,1,15,20) 0.0 estimate D2E/DX2 ! ! D12 D(26,1,15,16) 60.0 estimate D2E/DX2 ! ! D13 D(26,1,15,20) -120.0 estimate D2E/DX2 ! ! D14 D(28,1,15,16) -60.0 estimate D2E/DX2 ! ! D15 D(28,1,15,20) 120.0 estimate D2E/DX2 ! ! D16 D(2,1,26,27) -20.5464 estimate D2E/DX2 ! ! D17 D(15,1,26,27) 99.4536 estimate D2E/DX2 ! ! D18 D(28,1,26,27) -140.5464 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D20 D(1,2,3,8) -60.0 estimate D2E/DX2 ! ! D21 D(1,2,3,9) 60.0 estimate D2E/DX2 ! ! D22 D(10,2,3,4) 60.0 estimate D2E/DX2 ! ! D23 D(10,2,3,8) 180.0 estimate D2E/DX2 ! ! D24 D(10,2,3,9) -60.0 estimate D2E/DX2 ! ! D25 D(14,2,3,4) -60.0 estimate D2E/DX2 ! ! D26 D(14,2,3,8) 60.0 estimate D2E/DX2 ! ! D27 D(14,2,3,9) 180.0 estimate D2E/DX2 ! ! D28 D(1,2,10,11) 180.0 estimate D2E/DX2 ! ! D29 D(1,2,10,12) -60.0 estimate D2E/DX2 ! ! D30 D(1,2,10,13) 60.0 estimate D2E/DX2 ! ! D31 D(3,2,10,11) -60.0 estimate D2E/DX2 ! ! D32 D(3,2,10,12) 60.0 estimate D2E/DX2 ! ! D33 D(3,2,10,13) 180.0 estimate D2E/DX2 ! ! D34 D(14,2,10,11) 60.0 estimate D2E/DX2 ! ! D35 D(14,2,10,12) 180.0 estimate D2E/DX2 ! ! D36 D(14,2,10,13) -60.0 estimate D2E/DX2 ! ! D37 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D38 D(2,3,4,6) -60.0 estimate D2E/DX2 ! ! D39 D(2,3,4,7) 60.0 estimate D2E/DX2 ! ! D40 D(8,3,4,5) 60.0 estimate D2E/DX2 ! ! D41 D(8,3,4,6) 180.0 estimate D2E/DX2 ! ! D42 D(8,3,4,7) -60.0 estimate D2E/DX2 ! ! D43 D(9,3,4,5) -60.0 estimate D2E/DX2 ! ! D44 D(9,3,4,6) 60.0 estimate D2E/DX2 ! ! D45 D(9,3,4,7) 180.0 estimate D2E/DX2 ! ! D46 D(1,15,16,17) -180.0 estimate D2E/DX2 ! ! D47 D(1,15,16,25) 0.0 estimate D2E/DX2 ! ! D48 D(20,15,16,17) 0.0 estimate D2E/DX2 ! ! D49 D(20,15,16,25) 180.0 estimate D2E/DX2 ! ! D50 D(1,15,20,19) 180.0 estimate D2E/DX2 ! ! D51 D(1,15,20,21) 0.0 estimate D2E/DX2 ! ! D52 D(16,15,20,19) 0.0 estimate D2E/DX2 ! ! D53 D(16,15,20,21) -180.0 estimate D2E/DX2 ! ! D54 D(15,16,17,18) 0.0 estimate D2E/DX2 ! ! D55 D(15,16,17,24) 180.0 estimate D2E/DX2 ! ! D56 D(25,16,17,18) 180.0 estimate D2E/DX2 ! ! D57 D(25,16,17,24) 0.0 estimate D2E/DX2 ! ! D58 D(16,17,18,19) 0.0 estimate D2E/DX2 ! ! D59 D(16,17,18,23) 180.0 estimate D2E/DX2 ! ! D60 D(24,17,18,19) -180.0 estimate D2E/DX2 ! ! D61 D(24,17,18,23) 0.0 estimate D2E/DX2 ! ! D62 D(17,18,19,20) 0.0 estimate D2E/DX2 ! ! D63 D(17,18,19,22) 180.0 estimate D2E/DX2 ! ! D64 D(23,18,19,20) -180.0 estimate D2E/DX2 ! ! D65 D(23,18,19,22) 0.0 estimate D2E/DX2 ! ! D66 D(18,19,20,15) 0.0 estimate D2E/DX2 ! ! D67 D(18,19,20,21) 180.0 estimate D2E/DX2 ! ! D68 D(22,19,20,15) 180.0 estimate D2E/DX2 ! ! D69 D(22,19,20,21) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 156 maximum allowed number of steps= 168. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.451926 0.000000 2.053333 4 6 0 1.451926 0.000000 3.593333 5 1 0 2.479588 0.000000 3.956667 6 1 0 0.938095 0.889981 3.956667 7 1 0 0.938095 -0.889981 3.956667 8 1 0 1.965757 -0.889981 1.690000 9 1 0 1.965757 0.889981 1.690000 10 6 0 -0.725963 1.257405 2.053333 11 1 0 -0.725963 1.257405 3.143333 12 1 0 -0.212132 2.147386 1.690000 13 1 0 -1.753625 1.257405 1.690000 14 1 0 -0.513831 -0.889981 1.903333 15 6 0 -1.451926 0.000000 -0.513333 16 6 0 -1.712224 0.000000 -1.913849 17 6 0 -3.055255 0.000000 -2.388683 18 6 0 -4.137989 0.000000 -1.463000 19 6 0 -3.877691 0.000000 -0.062484 20 6 0 -2.534659 0.000000 0.412349 21 1 0 -2.335484 0.000000 1.483997 22 1 0 -4.706178 0.000000 0.645831 23 1 0 -5.165651 0.000000 -1.826333 24 1 0 -3.254430 0.000000 -3.460331 25 1 0 -0.883737 0.000000 -2.622164 26 8 0 0.707107 1.224745 -0.500000 27 1 0 0.725705 1.951833 0.257296 28 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 C 3.875582 2.514809 1.540000 0.000000 5 H 4.669429 3.462461 2.163046 1.090000 0.000000 6 H 4.162607 2.740870 2.163046 1.090000 1.779963 7 H 4.162607 2.740870 2.163046 1.090000 1.779963 8 H 2.740870 2.163046 1.090000 2.163046 2.488748 9 H 2.740870 2.163046 1.090000 2.163046 2.488748 10 C 2.514809 1.540000 2.514809 2.948875 3.934374 11 H 3.462461 2.163046 2.740870 2.554754 3.538097 12 H 2.740870 2.163046 2.740870 3.317082 4.122426 13 H 2.740870 2.163046 3.462461 3.934374 4.963762 14 H 2.163046 1.090000 2.163046 2.740870 3.737486 15 C 1.540000 2.514809 3.875582 5.029619 5.952957 16 C 2.567982 3.854969 5.074484 6.351449 7.213477 17 C 3.878194 4.976860 6.328206 7.489940 8.420092 18 C 4.389000 5.112823 6.603919 7.537483 8.553660 19 C 3.878194 4.195765 5.734239 6.462957 7.521208 20 C 2.567982 2.774184 4.311112 5.100149 6.140428 21 H 2.767081 2.336156 3.829963 4.335179 5.412856 22 H 4.750285 4.790370 6.316906 6.827153 7.911818 23 H 5.479000 6.165724 7.670993 8.553660 9.586071 24 H 4.750285 5.966123 7.249157 8.479621 9.375010 25 H 2.767081 4.254950 5.226433 6.639859 7.388705 26 O 1.500000 2.482257 2.928185 4.337065 4.950108 27 H 2.098214 2.445737 2.750055 3.932708 4.535538 28 H 1.090000 2.163046 2.740870 4.162607 4.828941 6 7 8 9 10 6 H 0.000000 7 H 1.779963 0.000000 8 H 3.059760 2.488748 0.000000 9 H 2.488748 3.059760 1.779963 0.000000 10 C 2.554754 3.317082 3.462461 2.740870 0.000000 11 H 1.888280 2.835819 3.737486 3.080996 1.090000 12 H 2.835819 3.960606 3.737486 2.514809 1.090000 13 H 3.538097 4.122426 4.294772 3.737486 1.090000 14 H 3.080996 2.514809 2.488748 3.059760 2.163046 15 C 5.146374 5.146374 4.162607 4.162607 2.948875 16 C 6.502247 6.502247 5.225643 5.225643 4.276952 17 C 7.549992 7.549992 6.529800 6.529800 5.170897 18 C 7.478735 7.478735 6.927423 6.927423 5.058417 19 C 6.335411 6.335411 6.165156 6.165156 3.998892 20 C 5.041257 5.041257 4.762164 4.762164 2.746867 21 H 4.197914 4.197914 4.397179 4.397179 2.120323 22 H 6.603902 6.603902 6.811539 6.811539 4.405024 23 H 8.455227 8.455227 8.000853 8.000853 6.028574 24 H 8.566282 8.566282 7.387038 7.387038 6.194732 25 H 6.884196 6.884196 5.244658 5.244658 4.844196 26 O 4.475187 4.938350 3.294293 2.548012 2.928185 27 H 3.854605 4.669728 3.415593 2.172073 2.411497 28 H 4.691553 4.340783 2.514809 3.080996 3.462461 11 12 13 14 15 11 H 0.000000 12 H 1.779963 0.000000 13 H 1.779963 1.779963 0.000000 14 H 2.488748 3.059760 2.488748 0.000000 15 C 3.934374 3.317082 2.554754 2.740870 0.000000 16 C 5.303666 4.455252 3.817134 4.098670 1.424500 17 C 6.132689 5.415743 4.462170 5.066785 2.467306 18 C 5.868671 5.474032 4.148213 5.025812 2.849000 19 C 4.668160 4.595518 3.027197 3.996506 2.467306 20 C 3.508664 3.411421 1.955370 2.664366 1.424500 21 H 2.631544 3.026934 1.400737 2.070346 2.184034 22 H 4.864226 5.089008 3.374748 4.466447 3.454536 23 H 6.781554 6.443075 5.058417 6.028425 3.939000 24 H 7.182102 6.355529 5.509936 6.088665 3.454536 25 H 5.903128 4.863854 4.575208 4.626989 2.184034 26 O 3.915180 2.548012 3.294293 3.426188 2.482257 27 H 3.304358 1.723490 2.946514 3.510241 3.024169 28 H 4.294772 3.737486 3.737486 2.488748 2.163046 16 17 18 19 20 16 C 0.000000 17 C 1.424500 0.000000 18 C 2.467306 1.424500 0.000000 19 C 2.849000 2.467306 1.424500 0.000000 20 C 2.467306 2.849000 2.467306 1.424500 0.000000 21 H 3.454536 3.939000 3.454536 2.184034 1.090000 22 H 3.939000 3.454536 2.184034 1.090000 2.184034 23 H 3.454536 2.184034 1.090000 2.184034 3.454536 24 H 2.184034 1.090000 2.184034 3.454536 3.939000 25 H 1.090000 2.184034 3.454536 3.939000 3.454536 26 O 3.058125 4.384346 5.089432 4.765689 3.583494 27 H 3.803553 5.010640 5.515848 5.010305 3.803113 28 H 2.855081 4.199105 4.862177 4.490884 3.269104 21 22 23 24 25 21 H 0.000000 22 H 2.514500 0.000000 23 H 4.355242 2.514500 0.000000 24 H 5.029000 4.355242 2.514500 0.000000 25 H 4.355242 5.029000 4.355242 2.514500 0.000000 26 O 3.833224 5.667149 6.143976 5.094834 2.921363 27 H 3.832144 5.784977 6.546696 5.785488 3.832916 28 H 3.510455 5.390637 5.932027 4.958150 2.801353 26 27 28 26 O 0.000000 27 H 1.050000 0.000000 28 H 2.127933 2.916501 0.000000 Stoichiometry C11H16O Framework group C1[X(C11H16O)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.495879 0.938293 -0.342592 2 6 0 1.525761 -0.206054 -0.304984 3 6 0 2.946302 0.377878 -0.417615 4 6 0 3.976184 -0.766469 -0.380008 5 1 0 4.981632 -0.353166 -0.459727 6 1 0 3.880492 -1.310666 0.559563 7 1 0 3.795370 -1.445534 -1.213241 8 1 0 3.041995 0.922075 -1.357186 9 1 0 3.127116 1.056943 0.415618 10 6 0 1.390563 -0.974919 1.022482 11 1 0 2.119505 -1.784879 1.049100 12 1 0 1.571377 -0.295854 1.855715 13 1 0 0.385115 -1.388222 1.102202 14 1 0 1.344947 -0.885119 -1.138217 15 6 0 -0.924662 0.354361 -0.229961 16 6 0 -2.054390 1.221989 -0.241722 17 6 0 -3.368391 0.681852 -0.137538 18 6 0 -3.552664 -0.725913 -0.021593 19 6 0 -2.422936 -1.593540 -0.009832 20 6 0 -1.108935 -1.053403 -0.114015 21 1 0 -0.244489 -1.717295 -0.105016 22 1 0 -2.563938 -2.670734 0.078887 23 1 0 -4.558112 -1.139215 0.058126 24 1 0 -4.232836 1.345743 -0.146538 25 1 0 -1.913388 2.299183 -0.330441 26 8 0 0.744706 1.872786 0.804059 27 1 0 1.299720 1.377510 1.545113 28 1 0 0.591571 1.482490 -1.282162 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0770794 0.5208792 0.4508068 Standard basis: 6-31G(d) (6D, 7F) There are 212 symmetry adapted cartesian basis functions of A symmetry. There are 212 symmetry adapted basis functions of A symmetry. 212 basis functions, 400 primitive gaussians, 212 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 700.5006283400 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 212 RedAO= T EigKep= 5.45D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -503.972079611 A.U. after 14 cycles NFock= 14 Conv=0.66D-08 -V/T= 2.0104 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14121 -10.23852 -10.19584 -10.19401 -10.19332 Alpha occ. eigenvalues -- -10.19289 -10.19190 -10.19071 -10.18999 -10.18077 Alpha occ. eigenvalues -- -10.17357 -10.17348 -0.97834 -0.84080 -0.81266 Alpha occ. eigenvalues -- -0.75482 -0.73728 -0.71690 -0.68426 -0.62907 Alpha occ. eigenvalues -- -0.60181 -0.57768 -0.55600 -0.51437 -0.49371 Alpha occ. eigenvalues -- -0.47150 -0.46152 -0.45288 -0.43584 -0.42826 Alpha occ. eigenvalues -- -0.41555 -0.40770 -0.38405 -0.37725 -0.36846 Alpha occ. eigenvalues -- -0.35744 -0.34490 -0.34217 -0.34068 -0.33311 Alpha occ. eigenvalues -- -0.31832 -0.30049 -0.26119 -0.24023 -0.23546 Alpha virt. eigenvalues -- -0.00734 -0.00319 0.05329 0.09514 0.10127 Alpha virt. eigenvalues -- 0.11910 0.12801 0.13147 0.14741 0.15472 Alpha virt. eigenvalues -- 0.15806 0.16364 0.17256 0.17623 0.18205 Alpha virt. eigenvalues -- 0.18745 0.20692 0.21380 0.22306 0.23590 Alpha virt. eigenvalues -- 0.24979 0.25124 0.26384 0.27154 0.28799 Alpha virt. eigenvalues -- 0.29838 0.31836 0.34240 0.36039 0.47605 Alpha virt. eigenvalues -- 0.50000 0.51629 0.52886 0.53266 0.54288 Alpha virt. eigenvalues -- 0.54647 0.56020 0.56979 0.58186 0.59304 Alpha virt. eigenvalues -- 0.59991 0.60994 0.61237 0.61517 0.61882 Alpha virt. eigenvalues -- 0.64141 0.64204 0.65182 0.68458 0.69194 Alpha virt. eigenvalues -- 0.69776 0.72523 0.74845 0.77652 0.78504 Alpha virt. eigenvalues -- 0.81555 0.82241 0.83533 0.84641 0.84790 Alpha virt. eigenvalues -- 0.86316 0.87700 0.88932 0.89837 0.90165 Alpha virt. eigenvalues -- 0.91442 0.91585 0.92452 0.93897 0.94320 Alpha virt. eigenvalues -- 0.95656 0.95980 0.97527 0.98744 1.02391 Alpha virt. eigenvalues -- 1.03239 1.05527 1.07025 1.09331 1.10079 Alpha virt. eigenvalues -- 1.11026 1.11902 1.17353 1.17629 1.20750 Alpha virt. eigenvalues -- 1.24197 1.27756 1.28583 1.34695 1.37169 Alpha virt. eigenvalues -- 1.40168 1.44962 1.45078 1.46021 1.47321 Alpha virt. eigenvalues -- 1.49354 1.50008 1.53117 1.61538 1.64021 Alpha virt. eigenvalues -- 1.65032 1.70109 1.73327 1.74996 1.77517 Alpha virt. eigenvalues -- 1.79166 1.80608 1.83421 1.84655 1.86689 Alpha virt. eigenvalues -- 1.89346 1.90804 1.91581 1.95654 1.96689 Alpha virt. eigenvalues -- 1.98435 1.99575 2.02015 2.03401 2.07069 Alpha virt. eigenvalues -- 2.09031 2.10261 2.12130 2.12911 2.13707 Alpha virt. eigenvalues -- 2.15850 2.16397 2.23920 2.24277 2.25652 Alpha virt. eigenvalues -- 2.28190 2.28534 2.30753 2.32415 2.33908 Alpha virt. eigenvalues -- 2.35546 2.42809 2.45159 2.47744 2.48728 Alpha virt. eigenvalues -- 2.57324 2.58650 2.60687 2.61184 2.62153 Alpha virt. eigenvalues -- 2.67459 2.69661 2.72100 2.73212 2.79844 Alpha virt. eigenvalues -- 2.81743 2.89739 2.94964 3.05358 3.33747 Alpha virt. eigenvalues -- 3.74858 4.06610 4.12117 4.15323 4.17876 Alpha virt. eigenvalues -- 4.28542 4.33680 4.35944 4.41157 4.48202 Alpha virt. eigenvalues -- 4.61697 4.73639 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.898881 0.345795 -0.046877 0.004103 -0.000118 0.000075 2 C 0.345795 5.065917 0.376155 -0.047266 0.004646 -0.008966 3 C -0.046877 0.376155 5.020411 0.358958 -0.030311 -0.035982 4 C 0.004103 -0.047266 0.358958 5.098392 0.371677 0.380657 5 H -0.000118 0.004646 -0.030311 0.371677 0.570949 -0.027522 6 H 0.000075 -0.008966 -0.035982 0.380657 -0.027522 0.567657 7 H 0.000034 -0.004415 -0.036035 0.377107 -0.029063 -0.032431 8 H -0.002696 -0.037150 0.374611 -0.037682 -0.002565 0.005131 9 H -0.006939 -0.036305 0.367650 -0.037633 -0.002490 -0.003933 10 C -0.032907 0.353887 -0.053379 -0.010246 0.000413 0.001025 11 H 0.004503 -0.033958 -0.006889 -0.000787 -0.000083 0.004556 12 H -0.008205 -0.040068 -0.005004 -0.000536 -0.000051 0.000557 13 H -0.000963 -0.048073 0.005569 0.000382 -0.000003 -0.000097 14 H -0.034687 0.358865 -0.037074 -0.004856 -0.000021 -0.000262 15 C 0.332225 -0.032604 0.005639 -0.000099 0.000002 0.000001 16 C -0.046280 0.005726 -0.000128 0.000001 0.000000 0.000000 17 C 0.004426 -0.000142 0.000001 0.000000 0.000000 0.000000 18 C 0.000314 0.000007 0.000000 0.000000 0.000000 0.000000 19 C 0.005383 0.000346 -0.000012 0.000000 0.000000 0.000000 20 C -0.055572 -0.003737 0.000374 -0.000003 0.000000 0.000008 21 H -0.010252 0.005119 -0.000317 -0.000019 0.000000 0.000012 22 H -0.000157 0.000011 0.000000 0.000000 0.000000 0.000000 23 H 0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.000135 0.000002 0.000000 0.000000 0.000000 0.000000 25 H -0.008132 0.000209 -0.000002 0.000000 0.000000 0.000000 26 O 0.225360 -0.024054 -0.006586 0.000337 0.000002 -0.000003 27 H -0.030811 -0.008744 -0.001421 -0.000283 0.000009 -0.000036 28 H 0.373235 -0.047327 -0.007353 -0.000136 -0.000002 0.000005 7 8 9 10 11 12 1 C 0.000034 -0.002696 -0.006939 -0.032907 0.004503 -0.008205 2 C -0.004415 -0.037150 -0.036305 0.353887 -0.033958 -0.040068 3 C -0.036035 0.374611 0.367650 -0.053379 -0.006889 -0.005004 4 C 0.377107 -0.037682 -0.037633 -0.010246 -0.000787 -0.000536 5 H -0.029063 -0.002565 -0.002490 0.000413 -0.000083 -0.000051 6 H -0.032431 0.005131 -0.003933 0.001025 0.004556 0.000557 7 H 0.576089 -0.004139 0.005140 -0.001109 0.000971 0.000119 8 H -0.004139 0.594902 -0.032908 0.005800 0.000020 0.000024 9 H 0.005140 -0.032908 0.602285 -0.010302 -0.000015 0.004366 10 C -0.001109 0.005800 -0.010302 5.266448 0.361683 0.351886 11 H 0.000971 0.000020 -0.000015 0.361683 0.567595 -0.025687 12 H 0.000119 0.000024 0.004366 0.351886 -0.025687 0.597798 13 H -0.000056 -0.000217 0.000011 0.375568 -0.024380 -0.023305 14 H 0.005628 -0.003877 0.006064 -0.050141 -0.002563 0.006445 15 C -0.000003 -0.000072 0.000526 -0.023610 0.000629 0.000278 16 C 0.000000 -0.000002 -0.000007 -0.000394 0.000007 -0.000019 17 C 0.000000 0.000000 0.000000 0.000022 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 -0.000070 0.000000 0.000002 19 C 0.000000 0.000000 0.000000 0.001030 -0.000055 -0.000077 20 C -0.000008 0.000047 -0.000017 -0.037270 -0.000199 0.001497 21 H 0.000014 0.000019 0.000007 -0.027009 0.002861 0.000933 22 H 0.000000 0.000000 0.000000 0.000056 0.000000 -0.000001 23 H 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000021 0.000000 -0.000005 26 O -0.000005 -0.000411 0.011447 -0.010748 0.000312 0.001151 27 H 0.000008 0.000137 0.004480 0.003755 -0.000297 0.019423 28 H 0.000003 0.005585 -0.001152 0.006699 -0.000114 0.000114 13 14 15 16 17 18 1 C -0.000963 -0.034687 0.332225 -0.046280 0.004426 0.000314 2 C -0.048073 0.358865 -0.032604 0.005726 -0.000142 0.000007 3 C 0.005569 -0.037074 0.005639 -0.000128 0.000001 0.000000 4 C 0.000382 -0.004856 -0.000099 0.000001 0.000000 0.000000 5 H -0.000003 -0.000021 0.000002 0.000000 0.000000 0.000000 6 H -0.000097 -0.000262 0.000001 0.000000 0.000000 0.000000 7 H -0.000056 0.005628 -0.000003 0.000000 0.000000 0.000000 8 H -0.000217 -0.003877 -0.000072 -0.000002 0.000000 0.000000 9 H 0.000011 0.006064 0.000526 -0.000007 0.000000 0.000000 10 C 0.375568 -0.050141 -0.023610 -0.000394 0.000022 -0.000070 11 H -0.024380 -0.002563 0.000629 0.000007 0.000000 0.000000 12 H -0.023305 0.006445 0.000278 -0.000019 0.000000 0.000002 13 H 0.567271 -0.004390 -0.001145 -0.000705 -0.000044 -0.000086 14 H -0.004390 0.618685 -0.002710 -0.000195 -0.000006 -0.000005 15 C -0.001145 -0.002710 4.792573 0.525391 -0.017080 -0.030644 16 C -0.000705 -0.000195 0.525391 4.961360 0.509809 -0.034856 17 C -0.000044 -0.000006 -0.017080 0.509809 4.898524 0.536125 18 C -0.000086 -0.000005 -0.030644 -0.034856 0.536125 4.863760 19 C 0.003589 0.000055 -0.026106 -0.035758 -0.027342 0.543827 20 C -0.003917 0.000411 0.523480 -0.050465 -0.038926 -0.035483 21 H -0.020228 0.003138 -0.049603 0.004240 0.000486 0.003521 22 H 0.000151 -0.000005 0.003378 0.000675 0.004054 -0.040602 23 H 0.000002 0.000000 0.000458 0.004183 -0.042448 0.358531 24 H 0.000000 0.000000 0.003434 -0.038677 0.356504 -0.042081 25 H -0.000003 -0.000010 -0.041422 0.359783 -0.044629 0.004191 26 O -0.000113 0.003079 -0.052085 0.002679 0.000127 -0.000002 27 H -0.000419 0.000444 0.001971 -0.000440 0.000006 -0.000002 28 H -0.000044 -0.002269 -0.052370 -0.006642 0.000002 -0.000007 19 20 21 22 23 24 1 C 0.005383 -0.055572 -0.010252 -0.000157 0.000006 -0.000135 2 C 0.000346 -0.003737 0.005119 0.000011 0.000000 0.000002 3 C -0.000012 0.000374 -0.000317 0.000000 0.000000 0.000000 4 C 0.000000 -0.000003 -0.000019 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000008 0.000012 0.000000 0.000000 0.000000 7 H 0.000000 -0.000008 0.000014 0.000000 0.000000 0.000000 8 H 0.000000 0.000047 0.000019 0.000000 0.000000 0.000000 9 H 0.000000 -0.000017 0.000007 0.000000 0.000000 0.000000 10 C 0.001030 -0.037270 -0.027009 0.000056 0.000001 0.000000 11 H -0.000055 -0.000199 0.002861 0.000000 0.000000 0.000000 12 H -0.000077 0.001497 0.000933 -0.000001 0.000000 0.000000 13 H 0.003589 -0.003917 -0.020228 0.000151 0.000002 0.000000 14 H 0.000055 0.000411 0.003138 -0.000005 0.000000 0.000000 15 C -0.026106 0.523480 -0.049603 0.003378 0.000458 0.003434 16 C -0.035758 -0.050465 0.004240 0.000675 0.004183 -0.038677 17 C -0.027342 -0.038926 0.000486 0.004054 -0.042448 0.356504 18 C 0.543827 -0.035483 0.003521 -0.040602 0.358531 -0.042081 19 C 4.905902 0.506988 -0.037760 0.354394 -0.042016 0.004147 20 C 0.506988 5.052302 0.364502 -0.038072 0.004578 0.000630 21 H -0.037760 0.364502 0.605420 -0.004322 -0.000156 0.000015 22 H 0.354394 -0.038072 -0.004322 0.595730 -0.004782 -0.000155 23 H -0.042016 0.004578 -0.000156 -0.004782 0.596993 -0.004796 24 H 0.004147 0.000630 0.000015 -0.000155 -0.004796 0.593242 25 H 0.000248 0.004953 -0.000154 0.000013 -0.000145 -0.004360 26 O -0.000042 -0.000242 0.000235 0.000001 0.000000 0.000001 27 H -0.000001 0.000564 -0.000033 0.000000 0.000000 0.000000 28 H -0.000117 0.005293 0.000003 0.000003 0.000000 0.000002 25 26 27 28 1 C -0.008132 0.225360 -0.030811 0.373235 2 C 0.000209 -0.024054 -0.008744 -0.047327 3 C -0.000002 -0.006586 -0.001421 -0.007353 4 C 0.000000 0.000337 -0.000283 -0.000136 5 H 0.000000 0.000002 0.000009 -0.000002 6 H 0.000000 -0.000003 -0.000036 0.000005 7 H 0.000000 -0.000005 0.000008 0.000003 8 H 0.000000 -0.000411 0.000137 0.005585 9 H 0.000000 0.011447 0.004480 -0.001152 10 C 0.000021 -0.010748 0.003755 0.006699 11 H 0.000000 0.000312 -0.000297 -0.000114 12 H -0.000005 0.001151 0.019423 0.000114 13 H -0.000003 -0.000113 -0.000419 -0.000044 14 H -0.000010 0.003079 0.000444 -0.002269 15 C -0.041422 -0.052085 0.001971 -0.052370 16 C 0.359783 0.002679 -0.000440 -0.006642 17 C -0.044629 0.000127 0.000006 0.000002 18 C 0.004191 -0.000002 -0.000002 -0.000007 19 C 0.000248 -0.000042 -0.000001 -0.000117 20 C 0.004953 -0.000242 0.000564 0.005293 21 H -0.000154 0.000235 -0.000033 0.000003 22 H 0.000013 0.000001 0.000000 0.000003 23 H -0.000145 0.000000 0.000000 0.000000 24 H -0.004360 0.000001 0.000000 0.000002 25 H 0.582194 0.002920 -0.000106 0.002097 26 O 0.002920 8.310138 0.217766 -0.036098 27 H -0.000106 0.217766 0.407376 0.004929 28 H 0.002097 -0.036098 0.004929 0.610274 Mulliken charges: 1 1 C 0.090391 2 C -0.143875 3 C -0.241999 4 C -0.452068 5 H 0.144533 6 H 0.149547 7 H 0.142152 8 H 0.135445 9 H 0.129725 10 C -0.471108 11 H 0.151889 12 H 0.118365 13 H 0.175645 14 H 0.140256 15 C 0.139568 16 C -0.159286 17 C -0.139465 18 C -0.126442 19 C -0.156626 20 C -0.201717 21 H 0.159327 22 H 0.129631 23 H 0.129590 24 H 0.132228 25 H 0.142340 26 O -0.645163 27 H 0.381726 28 H 0.145389 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.235780 2 C -0.003619 3 C 0.023171 4 C -0.015836 10 C -0.025209 15 C 0.139568 16 C -0.016945 17 C -0.007237 18 C 0.003149 19 C -0.026995 20 C -0.042390 26 O -0.263436 Electronic spatial extent (au): = 2572.2534 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6042 Y= -1.5845 Z= -0.2584 Tot= 1.7153 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.6598 YY= -74.8034 ZZ= -74.2876 XY= -0.7073 XZ= 0.7602 YZ= -1.8126 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9238 YY= -2.2198 ZZ= -1.7040 XY= -0.7073 XZ= 0.7602 YZ= -1.8126 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.8094 YYY= -7.3923 ZZZ= 6.9313 XYY= -10.1246 XXY= 6.4516 XXZ= 5.1279 XZZ= 15.6474 YZZ= 6.9440 YYZ= -3.7017 XYZ= 3.0025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2563.5822 YYYY= -616.8599 ZZZZ= -210.6479 XXXY= 25.0692 XXXZ= 2.1139 YYYX= -2.1416 YYYZ= -8.6419 ZZZX= 4.4654 ZZZY= 13.7270 XXYY= -528.0516 XXZZ= -501.5414 YYZZ= -140.4709 XXYZ= -0.0340 YYXZ= 0.9601 ZZXY= 6.3228 N-N= 7.005006283400D+02 E-N=-2.569729830734D+03 KE= 4.988009996191D+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 -0.016696157 0.034215426 0.006387926 2 6 0.017609678 0.014634428 -0.008395589 3 6 -0.013771658 -0.004193206 0.017724338 4 6 0.009096564 0.000024958 -0.011602518 5 1 0.001767733 -0.000361581 0.005651277 6 1 0.003578876 -0.000715939 0.006407347 7 1 -0.001209645 -0.002160991 0.005018886 8 1 0.004637650 -0.001459913 -0.003655059 9 1 0.004033596 -0.000280328 -0.003452445 10 6 0.003319530 -0.002202177 0.007943112 11 1 -0.002808143 0.005446005 0.000457420 12 1 -0.001198641 0.007046939 0.005305416 13 1 0.016790929 0.024934214 0.011721443 14 1 -0.000289895 -0.004935978 0.000729744 15 6 -0.004951687 -0.001297742 -0.007631673 16 6 -0.022596841 0.000058292 0.012961331 17 6 0.005285011 0.000034005 0.022475426 18 6 0.019990713 0.001012509 0.008001035 19 6 0.016697286 -0.000749045 -0.016924188 20 6 -0.023976327 -0.015425458 -0.032157800 21 1 -0.017182477 -0.018979341 -0.017755057 22 1 0.001843639 -0.000326724 -0.001567966 23 1 0.002380793 0.000083092 0.000814712 24 1 0.000495029 -0.000210838 0.002477366 25 1 -0.001460474 0.000629057 0.002784872 26 8 -0.004162187 0.007097694 0.035223289 27 1 -0.005122187 -0.045202121 -0.042828881 28 1 0.007899289 0.003284762 -0.006113763 ------------------------------------------------------------------- Cartesian Forces: Max 0.045202121 RMS 0.013259267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.099484437 RMS 0.019888352 Search for a local minimum. Step number 1 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00369 0.01154 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.03840 0.03921 0.04607 0.04607 0.04896 Eigenvalues --- 0.05068 0.05326 0.05720 0.05720 0.05720 Eigenvalues --- 0.05720 0.07359 0.07655 0.11701 0.16000 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 0.16074 0.16074 0.17084 0.19698 Eigenvalues --- 0.21948 0.22000 0.22000 0.23483 0.25000 Eigenvalues --- 0.28519 0.28519 0.28519 0.28519 0.28519 Eigenvalues --- 0.32377 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.38396 0.38584 0.39877 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 RFO step: Lambda=-1.71270757D-01 EMin= 2.36824121D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.564 Iteration 1 RMS(Cart)= 0.26263622 RMS(Int)= 0.01163413 Iteration 2 RMS(Cart)= 0.02864525 RMS(Int)= 0.00067008 Iteration 3 RMS(Cart)= 0.00046673 RMS(Int)= 0.00065825 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00065825 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.03386 0.00000 0.04187 0.04187 2.95204 R2 2.91018 0.03096 0.00000 0.03828 0.03828 2.94846 R3 2.83459 -0.03295 0.00000 -0.03756 -0.03756 2.79703 R4 2.05980 0.00308 0.00000 0.00335 0.00335 2.06315 R5 2.91018 0.01303 0.00000 0.01611 0.01611 2.92629 R6 2.91018 0.02965 0.00000 0.03666 0.03666 2.94683 R7 2.05980 0.00441 0.00000 0.00479 0.00479 2.06459 R8 2.91018 0.00548 0.00000 0.00677 0.00677 2.91695 R9 2.05980 0.00459 0.00000 0.00499 0.00499 2.06479 R10 2.05980 0.00283 0.00000 0.00307 0.00307 2.06287 R11 2.05980 0.00355 0.00000 0.00386 0.00386 2.06366 R12 2.05980 -0.00013 0.00000 -0.00014 -0.00014 2.05966 R13 2.05980 0.00401 0.00000 0.00435 0.00435 2.06415 R14 2.05980 0.00046 0.00000 0.00050 0.00050 2.06030 R15 2.05980 0.00342 0.00000 0.00371 0.00371 2.06352 R16 2.05980 -0.01974 0.00000 -0.02144 -0.02144 2.03836 R17 2.69191 -0.01730 0.00000 -0.01633 -0.01628 2.67563 R18 2.69191 -0.00611 0.00000 -0.00541 -0.00537 2.68654 R19 2.69191 -0.02683 0.00000 -0.02590 -0.02589 2.66603 R20 2.05980 -0.00292 0.00000 -0.00317 -0.00317 2.05663 R21 2.69191 -0.03244 0.00000 -0.03151 -0.03155 2.66037 R22 2.05980 -0.00253 0.00000 -0.00274 -0.00274 2.05706 R23 2.69191 -0.03213 0.00000 -0.03101 -0.03106 2.66085 R24 2.05980 -0.00252 0.00000 -0.00273 -0.00273 2.05707 R25 2.69191 -0.02229 0.00000 -0.02115 -0.02116 2.67076 R26 2.05980 -0.00242 0.00000 -0.00263 -0.00263 2.05717 R27 2.05980 -0.02060 0.00000 -0.02238 -0.02238 2.03742 R28 1.98421 -0.06228 0.00000 -0.06166 -0.06166 1.92256 A1 1.91063 0.09948 0.00000 0.16505 0.16527 2.07591 A2 1.91063 -0.03452 0.00000 -0.04098 -0.04332 1.86731 A3 1.91063 -0.01134 0.00000 -0.01465 -0.01303 1.89760 A4 1.91063 -0.01489 0.00000 -0.01234 -0.01417 1.89646 A5 1.91063 -0.04562 0.00000 -0.08387 -0.08480 1.82583 A6 1.91063 0.00688 0.00000 -0.01321 -0.01553 1.89510 A7 1.91063 -0.01101 0.00000 -0.02235 -0.02161 1.88902 A8 1.91063 0.03408 0.00000 0.06095 0.06031 1.97094 A9 1.91063 -0.01016 0.00000 -0.01574 -0.01713 1.89351 A10 1.91063 -0.02451 0.00000 -0.04248 -0.04180 1.86883 A11 1.91063 0.00351 0.00000 -0.00456 -0.00469 1.90594 A12 1.91063 0.00809 0.00000 0.02417 0.02362 1.93426 A13 1.91063 0.02820 0.00000 0.04249 0.04249 1.95312 A14 1.91063 -0.00866 0.00000 -0.01307 -0.01300 1.89763 A15 1.91063 -0.00695 0.00000 -0.00790 -0.00808 1.90255 A16 1.91063 -0.00899 0.00000 -0.01356 -0.01349 1.89714 A17 1.91063 -0.00574 0.00000 -0.00538 -0.00551 1.90512 A18 1.91063 0.00213 0.00000 -0.00258 -0.00276 1.90787 A19 1.91063 0.00418 0.00000 0.00678 0.00675 1.91738 A20 1.91063 0.00838 0.00000 0.01450 0.01444 1.92508 A21 1.91063 0.00340 0.00000 0.00590 0.00586 1.91649 A22 1.91063 -0.00665 0.00000 -0.01156 -0.01161 1.89903 A23 1.91063 -0.00452 0.00000 -0.00816 -0.00817 1.90246 A24 1.91063 -0.00478 0.00000 -0.00747 -0.00753 1.90310 A25 1.91063 0.00194 0.00000 0.00302 0.00275 1.91338 A26 1.91063 0.00250 0.00000 0.00284 0.00267 1.91330 A27 1.91063 0.03451 0.00000 0.06048 0.06005 1.97068 A28 1.91063 -0.00777 0.00000 -0.01664 -0.01661 1.89402 A29 1.91063 -0.01358 0.00000 -0.02028 -0.02079 1.88984 A30 1.91063 -0.01760 0.00000 -0.02942 -0.02975 1.88089 A31 2.09440 -0.05737 0.00000 -0.07712 -0.07726 2.01714 A32 2.09440 0.08532 0.00000 0.11403 0.11379 2.20819 A33 2.09440 -0.02795 0.00000 -0.03691 -0.03691 2.05748 A34 2.09440 0.01725 0.00000 0.02446 0.02451 2.11890 A35 2.09440 -0.00983 0.00000 -0.01428 -0.01431 2.08008 A36 2.09440 -0.00742 0.00000 -0.01018 -0.01022 2.08418 A37 2.09440 0.00149 0.00000 0.00068 0.00065 2.09505 A38 2.09440 -0.00078 0.00000 -0.00040 -0.00039 2.09400 A39 2.09440 -0.00071 0.00000 -0.00027 -0.00026 2.09413 A40 2.09440 -0.00510 0.00000 -0.00888 -0.00898 2.08541 A41 2.09440 0.00252 0.00000 0.00439 0.00442 2.09882 A42 2.09440 0.00258 0.00000 0.00449 0.00452 2.09892 A43 2.09440 0.00543 0.00000 0.00731 0.00725 2.10164 A44 2.09440 -0.00271 0.00000 -0.00365 -0.00362 2.09077 A45 2.09440 -0.00272 0.00000 -0.00366 -0.00364 2.09076 A46 2.09440 0.00889 0.00000 0.01334 0.01331 2.10770 A47 2.09440 0.00961 0.00000 0.01727 0.01718 2.11157 A48 2.09440 -0.01850 0.00000 -0.03062 -0.03073 2.06367 A49 1.91063 -0.00902 0.00000 -0.01536 -0.01536 1.89527 D1 3.14159 -0.02245 0.00000 -0.07942 -0.07852 3.06307 D2 -1.04720 -0.03835 0.00000 -0.10780 -0.10714 -1.15434 D3 1.04720 -0.01379 0.00000 -0.05051 -0.05023 0.99697 D4 -1.04720 -0.00090 0.00000 -0.01856 -0.01830 -1.06550 D5 1.04720 -0.01680 0.00000 -0.04694 -0.04692 1.00028 D6 3.14159 0.00775 0.00000 0.01035 0.00999 -3.13160 D7 1.04720 -0.02056 0.00000 -0.06881 -0.06911 0.97809 D8 3.14159 -0.03646 0.00000 -0.09719 -0.09773 3.04387 D9 -1.04720 -0.01190 0.00000 -0.03990 -0.04082 -1.08801 D10 -3.14159 -0.01819 0.00000 -0.04569 -0.04304 3.09856 D11 0.00000 -0.02790 0.00000 -0.07566 -0.07352 -0.07352 D12 1.04720 -0.02771 0.00000 -0.08901 -0.08885 0.95835 D13 -2.09440 -0.03742 0.00000 -0.11898 -0.11933 -2.21372 D14 -1.04720 0.00091 0.00000 -0.01391 -0.01597 -1.06316 D15 2.09440 -0.00880 0.00000 -0.04388 -0.04645 2.04795 D16 -0.35860 -0.04207 0.00000 -0.07765 -0.07626 -0.43486 D17 1.73579 0.04951 0.00000 0.09184 0.09103 1.82683 D18 -2.45300 -0.01126 0.00000 -0.02652 -0.02710 -2.48010 D19 3.14159 0.01513 0.00000 0.03160 0.03190 -3.10969 D20 -1.04720 0.01610 0.00000 0.03301 0.03324 -1.01396 D21 1.04720 0.00914 0.00000 0.01701 0.01730 1.06450 D22 1.04720 -0.00485 0.00000 -0.00335 -0.00340 1.04380 D23 3.14159 -0.00389 0.00000 -0.00194 -0.00206 3.13953 D24 -1.04720 -0.01084 0.00000 -0.01794 -0.01800 -1.06519 D25 -1.04720 -0.00189 0.00000 -0.00415 -0.00433 -1.05152 D26 1.04720 -0.00093 0.00000 -0.00274 -0.00299 1.04421 D27 3.14159 -0.00789 0.00000 -0.01874 -0.01893 3.12267 D28 3.14159 0.00877 0.00000 0.01880 0.01965 -3.12194 D29 -1.04720 0.00197 0.00000 0.00201 0.00263 -1.04457 D30 1.04720 0.00308 0.00000 0.00476 0.00542 1.05262 D31 -1.04720 0.00115 0.00000 0.00275 0.00277 -1.04443 D32 1.04720 -0.00565 0.00000 -0.01405 -0.01425 1.03294 D33 3.14159 -0.00454 0.00000 -0.01130 -0.01146 3.13013 D34 1.04720 -0.00461 0.00000 -0.01405 -0.01450 1.03269 D35 3.14159 -0.01141 0.00000 -0.03084 -0.03153 3.11007 D36 -1.04720 -0.01030 0.00000 -0.02809 -0.02874 -1.07593 D37 3.14159 -0.00217 0.00000 -0.00630 -0.00636 3.13524 D38 -1.04720 -0.00263 0.00000 -0.00742 -0.00747 -1.05467 D39 1.04720 -0.00127 0.00000 -0.00407 -0.00411 1.04309 D40 1.04720 -0.00333 0.00000 -0.00801 -0.00798 1.03922 D41 3.14159 -0.00379 0.00000 -0.00913 -0.00910 3.13250 D42 -1.04720 -0.00243 0.00000 -0.00578 -0.00573 -1.05293 D43 -1.04720 0.00307 0.00000 0.00675 0.00675 -1.04045 D44 1.04720 0.00262 0.00000 0.00563 0.00563 1.05283 D45 3.14159 0.00398 0.00000 0.00898 0.00900 -3.13259 D46 -3.14159 -0.00289 0.00000 -0.00916 -0.00739 3.13420 D47 0.00000 -0.00544 0.00000 -0.01682 -0.01532 -0.01532 D48 0.00000 0.00681 0.00000 0.02081 0.02032 0.02032 D49 3.14159 0.00427 0.00000 0.01315 0.01239 -3.12920 D50 3.14159 0.00386 0.00000 0.01204 0.01342 -3.12817 D51 0.00000 -0.00410 0.00000 -0.01167 -0.01090 -0.01090 D52 0.00000 -0.00585 0.00000 -0.01793 -0.01768 -0.01768 D53 -3.14159 -0.01381 0.00000 -0.04164 -0.04200 3.09959 D54 0.00000 -0.00292 0.00000 -0.00891 -0.00870 -0.00870 D55 3.14159 -0.00221 0.00000 -0.00672 -0.00677 3.13482 D56 3.14159 -0.00038 0.00000 -0.00125 -0.00075 3.14084 D57 0.00000 0.00034 0.00000 0.00094 0.00117 0.00117 D58 0.00000 -0.00194 0.00000 -0.00587 -0.00606 -0.00606 D59 3.14159 0.00111 0.00000 0.00336 0.00317 -3.13842 D60 3.14159 -0.00265 0.00000 -0.00807 -0.00799 3.13361 D61 0.00000 0.00040 0.00000 0.00116 0.00125 0.00125 D62 0.00000 0.00290 0.00000 0.00876 0.00858 0.00858 D63 3.14159 0.00485 0.00000 0.01463 0.01472 -3.12687 D64 -3.14159 -0.00015 0.00000 -0.00047 -0.00066 3.14093 D65 0.00000 0.00180 0.00000 0.00540 0.00549 0.00549 D66 0.00000 0.00099 0.00000 0.00314 0.00354 0.00354 D67 3.14159 0.00895 0.00000 0.02685 0.02720 -3.11439 D68 3.14159 -0.00095 0.00000 -0.00273 -0.00261 3.13898 D69 0.00000 0.00700 0.00000 0.02098 0.02106 0.02106 Item Value Threshold Converged? Maximum Force 0.099484 0.000450 NO RMS Force 0.019888 0.000300 NO Maximum Displacement 1.006077 0.001800 NO RMS Displacement 0.279456 0.001200 NO Predicted change in Energy=-8.524470D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.215530 0.022158 0.156595 2 6 0 -0.034147 0.079215 1.707134 3 6 0 1.478950 -0.017879 2.021834 4 6 0 1.752549 -0.014885 3.540975 5 1 0 2.826346 -0.090890 3.724653 6 1 0 1.383730 0.907330 3.989779 7 1 0 1.250606 -0.864594 4.009136 8 1 0 1.866465 -0.947408 1.597956 9 1 0 1.992478 0.829504 1.563713 10 6 0 -0.546683 1.413784 2.329996 11 1 0 -0.376599 1.404458 3.406870 12 1 0 0.002043 2.253978 1.899456 13 1 0 -1.597555 1.582599 2.154898 14 1 0 -0.548586 -0.777920 2.147935 15 6 0 -1.659360 -0.005889 -0.434143 16 6 0 -1.741579 -0.002538 -1.847633 17 6 0 -2.985890 -0.035058 -2.511703 18 6 0 -4.180425 -0.082424 -1.768222 19 6 0 -4.120849 -0.104379 -0.361592 20 6 0 -2.873733 -0.068727 0.302377 21 1 0 -2.867877 -0.112899 1.379613 22 1 0 -5.040937 -0.154897 0.218023 23 1 0 -5.142341 -0.110600 -2.277014 24 1 0 -3.022229 -0.025328 -3.599601 25 1 0 -0.824410 0.033282 -2.432410 26 8 0 0.503814 1.186907 -0.406135 27 1 0 0.559798 1.909467 0.307884 28 1 0 0.252998 -0.890153 -0.217748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562155 0.000000 3 C 2.520314 1.548524 0.000000 4 C 3.915193 2.562052 1.543585 0.000000 5 H 4.690077 3.504531 2.172648 1.092041 0.000000 6 H 4.246700 2.811871 2.176669 1.089924 1.774226 7 H 4.216391 2.800103 2.172196 1.092304 1.778343 8 H 2.711509 2.162915 1.092641 2.158217 2.485525 9 H 2.739907 2.165806 1.091624 2.163359 2.492413 10 C 2.601914 1.559398 2.499561 2.965473 3.947966 11 H 3.535673 2.182348 2.717431 2.562380 3.549072 12 H 2.840057 2.183550 2.712483 3.302513 4.099565 13 H 2.887592 2.214701 3.470464 3.961864 4.983533 14 H 2.171747 1.092535 2.168978 2.796070 3.787904 15 C 1.560258 2.689540 3.985092 5.238585 6.117546 16 C 2.519199 3.944411 5.034364 6.422319 7.205839 17 C 3.846815 5.150188 6.363022 7.686881 8.525101 18 C 4.408656 5.412563 6.811550 7.961929 8.903178 19 C 3.941580 4.584154 6.086539 7.052294 8.059845 20 C 2.663748 3.171510 4.680274 5.647469 6.648561 21 H 2.923861 2.859056 4.395041 5.101905 6.158236 22 H 4.829045 5.228786 6.766198 7.563932 8.613634 23 H 5.496685 6.480981 7.894947 9.022066 9.975990 24 H 4.689224 6.091059 7.201472 8.589904 9.373090 25 H 2.659663 4.214553 5.014816 6.505719 7.159111 26 O 1.480122 2.445872 2.880526 4.310838 4.908190 27 H 2.045961 2.379180 2.738089 3.946982 4.562125 28 H 1.091770 2.174235 2.698064 4.140380 4.775298 6 7 8 9 10 6 H 0.000000 7 H 1.777024 0.000000 8 H 3.064948 2.489965 0.000000 9 H 2.502484 3.066013 1.781704 0.000000 10 C 2.595741 3.352725 3.454618 2.715862 0.000000 11 H 1.919812 2.856418 3.719513 3.056195 1.090263 12 H 2.844638 3.966755 3.716966 2.470563 1.091966 13 H 3.565226 4.187956 4.325570 3.715507 1.078653 14 H 3.156946 2.590111 2.482674 3.063027 2.199254 15 C 5.446600 5.380335 4.176999 4.245614 3.300603 16 C 6.683622 6.633103 5.077681 5.125696 4.570156 17 C 7.889927 7.820318 6.423942 6.491582 5.611677 18 C 8.068086 7.967794 6.974541 7.073764 5.677861 19 C 7.089314 6.966615 6.355978 6.477014 4.724842 20 C 5.716259 5.602110 4.992001 5.106643 3.424067 21 H 5.092150 4.943818 4.812283 4.954298 2.936312 22 H 7.525345 7.379683 7.088334 7.228337 5.207640 23 H 9.104861 8.997442 8.052267 8.157244 6.683439 24 H 8.825022 8.766662 7.194731 7.248299 6.584792 25 H 6.847215 6.826814 4.944331 4.953568 4.966228 26 O 4.491823 4.925542 3.229318 2.494826 2.939630 27 H 3.903780 4.676740 3.396086 2.189978 2.357740 28 H 4.713044 4.343089 2.429678 3.025990 3.526841 11 12 13 14 15 11 H 0.000000 12 H 1.771256 0.000000 13 H 1.757812 1.753486 0.000000 14 H 2.525327 3.091495 2.583106 0.000000 15 C 4.288115 3.648690 3.038132 2.914957 0.000000 16 C 5.608262 4.708796 4.307396 4.241345 1.415884 17 C 6.626471 5.798772 5.130444 5.310793 2.465115 18 C 6.592532 6.033545 4.983411 5.386116 2.853312 19 C 5.522436 5.260459 3.942795 4.417289 2.464527 20 C 4.247803 4.026873 2.790581 3.052105 1.421657 21 H 3.552268 3.756166 2.255991 2.532130 2.182126 22 H 5.861432 5.836227 4.315930 4.928888 3.447112 23 H 7.570616 7.035540 5.922354 6.413117 3.941865 24 H 7.624584 6.676907 6.142425 6.302338 3.446435 25 H 6.014803 4.937568 4.903217 4.659795 2.166045 26 O 3.919370 2.589626 3.336348 3.389891 2.470399 27 H 3.276521 1.721303 2.858755 3.440400 3.023880 28 H 4.335838 3.798827 3.894676 2.500317 2.117986 16 17 18 19 20 16 C 0.000000 17 C 1.410800 0.000000 18 C 2.441446 1.407807 0.000000 19 C 2.807066 2.432265 1.408062 0.000000 20 C 2.430781 2.816515 2.448471 1.413303 0.000000 21 H 3.419919 3.893884 3.410656 2.145182 1.078158 22 H 3.895627 3.418915 2.165849 1.088607 2.170556 23 H 3.429465 2.170499 1.088553 2.170789 3.435345 24 H 2.170248 1.088548 2.167632 3.420222 3.905043 25 H 1.088322 2.164013 3.423064 3.895350 3.418945 26 O 2.921384 4.254956 5.040692 4.801762 3.672387 27 H 3.687594 4.929823 5.545048 5.139283 3.962627 28 H 2.724467 4.060026 4.765672 4.446197 3.274403 21 22 23 24 25 21 H 0.000000 22 H 2.464395 0.000000 23 H 4.306288 2.497489 0.000000 24 H 4.982376 4.320442 2.500277 0.000000 25 H 4.327661 4.983904 4.323122 2.489212 0.000000 26 O 4.030719 5.738839 6.087921 4.909249 2.683435 27 H 4.121592 5.969749 6.578507 5.642941 3.597959 28 H 3.591037 5.362485 5.827346 4.786644 2.630260 26 27 28 26 O 0.000000 27 H 1.017373 0.000000 28 H 2.100614 2.865011 0.000000 Stoichiometry C11H16O Framework group C1[X(C11H16O)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.474048 0.714861 -0.286972 2 6 0 1.647221 -0.315994 -0.250497 3 6 0 2.973473 0.451205 -0.474969 4 6 0 4.190607 -0.497801 -0.499981 5 1 0 5.104879 0.075805 -0.666224 6 1 0 4.276108 -1.028148 0.448362 7 1 0 4.075868 -1.225733 -1.306254 8 1 0 2.918005 0.975041 -1.432249 9 1 0 3.103357 1.179246 0.327982 10 6 0 1.768909 -1.049555 1.120197 11 1 0 2.613258 -1.738765 1.093056 12 1 0 1.942849 -0.319018 1.912945 13 1 0 0.883362 -1.609343 1.376976 14 1 0 1.504470 -1.032263 -1.063033 15 6 0 -0.993145 0.192613 -0.192074 16 6 0 -1.997379 1.190620 -0.177114 17 6 0 -3.365798 0.855486 -0.103131 18 6 0 -3.758755 -0.495430 -0.052826 19 6 0 -2.777099 -1.504386 -0.084406 20 6 0 -1.406465 -1.167144 -0.155503 21 1 0 -0.685954 -1.967751 -0.203621 22 1 0 -3.076041 -2.550851 -0.059668 23 1 0 -4.813760 -0.758069 0.001327 24 1 0 -4.118262 1.641912 -0.086746 25 1 0 -1.704997 2.238202 -0.216238 26 8 0 0.707281 1.674677 0.815351 27 1 0 1.272047 1.218821 1.528290 28 1 0 0.512854 1.256631 -1.234043 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2163212 0.4689573 0.4197763 Standard basis: 6-31G(d) (6D, 7F) There are 212 symmetry adapted cartesian basis functions of A symmetry. There are 212 symmetry adapted basis functions of A symmetry. 212 basis functions, 400 primitive gaussians, 212 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 689.2580252342 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 212 RedAO= T EigKep= 5.10D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Initial guess from the checkpoint file: "/scratch/webmo-13362/385173/Gau-23057.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999835 -0.016784 -0.005854 0.003733 Ang= -2.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -504.006175233 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0105 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 -0.012258160 0.030702471 0.007672720 2 6 0.003637906 0.012337560 -0.009327405 3 6 -0.007882106 -0.006045251 0.014853266 4 6 0.002283775 -0.001792234 -0.011962501 5 1 0.001540205 -0.000503644 0.002980659 6 1 0.003369848 -0.000097439 0.004744006 7 1 -0.000138300 -0.001210974 0.004050691 8 1 0.004076033 -0.000179416 -0.003798590 9 1 0.002877941 -0.001719752 -0.003565118 10 6 -0.000126092 -0.016911085 -0.003943740 11 1 -0.001886214 0.003218560 -0.000301729 12 1 0.000808446 0.005348165 0.004496010 13 1 -0.009418746 0.002022831 -0.002517123 14 1 -0.002718660 -0.001138759 0.003106121 15 6 -0.003751620 0.000684276 0.000803627 16 6 -0.012449950 0.000293551 0.002553264 17 6 0.003761545 0.000030270 0.012640165 18 6 0.008838542 0.000134223 0.006571121 19 6 0.010952203 0.000054688 -0.006907295 20 6 0.004193053 -0.000730465 -0.018504529 21 1 0.001725405 0.000298296 0.005436265 22 1 0.001517704 0.000193503 -0.000015104 23 1 0.001118990 0.000120476 0.000785436 24 1 0.000590120 -0.000157531 0.001286910 25 1 -0.000896781 0.000891125 0.001279913 26 8 -0.002560088 0.002874244 0.019350753 27 1 -0.006635065 -0.031053257 -0.029832802 28 1 0.009430066 0.002335570 -0.001934990 ------------------------------------------------------------------- Cartesian Forces: Max 0.031053257 RMS 0.008383598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043348143 RMS 0.007035476 Search for a local minimum. Step number 2 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.41D-02 DEPred=-8.52D-02 R= 4.00D-01 Trust test= 4.00D-01 RLast= 4.31D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00306 Eigenvalues --- 0.00369 0.01155 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01766 0.01795 Eigenvalues --- 0.03605 0.03844 0.04105 0.04478 0.04836 Eigenvalues --- 0.04937 0.05300 0.05479 0.05599 0.05648 Eigenvalues --- 0.05735 0.08047 0.08541 0.12005 0.15672 Eigenvalues --- 0.15841 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16222 0.16767 0.18594 0.21559 Eigenvalues --- 0.21991 0.22000 0.22689 0.23801 0.27876 Eigenvalues --- 0.28321 0.28519 0.28519 0.28519 0.31611 Eigenvalues --- 0.34330 0.34707 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.37178 0.38204 0.38382 0.41194 0.41722 Eigenvalues --- 0.41790 0.41790 0.69201 RFO step: Lambda=-2.99587709D-02 EMin= 2.36702104D-03 Quartic linear search produced a step of 0.00804. Iteration 1 RMS(Cart)= 0.11929959 RMS(Int)= 0.00517104 Iteration 2 RMS(Cart)= 0.00933128 RMS(Int)= 0.00072617 Iteration 3 RMS(Cart)= 0.00003431 RMS(Int)= 0.00072588 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00072588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95204 -0.00183 0.00034 0.00304 0.00337 2.95542 R2 2.94846 -0.01671 0.00031 -0.04433 -0.04402 2.90444 R3 2.79703 -0.02265 -0.00030 -0.07111 -0.07141 2.72561 R4 2.06315 0.00276 0.00003 0.00790 0.00792 2.07107 R5 2.92629 0.00820 0.00013 0.02909 0.02921 2.95550 R6 2.94683 -0.00284 0.00029 -0.00120 -0.00090 2.94593 R7 2.06459 0.00343 0.00004 0.00996 0.00999 2.07459 R8 2.91695 0.00105 0.00005 0.00471 0.00477 2.92172 R9 2.06479 0.00307 0.00004 0.00907 0.00911 2.07391 R10 2.06287 0.00152 0.00002 0.00460 0.00463 2.06750 R11 2.06366 0.00205 0.00003 0.00617 0.00620 2.06986 R12 2.05966 0.00072 0.00000 0.00186 0.00186 2.06151 R13 2.06415 0.00275 0.00003 0.00808 0.00812 2.07227 R14 2.06030 -0.00061 0.00000 -0.00150 -0.00150 2.05880 R15 2.06352 0.00274 0.00003 0.00793 0.00796 2.07148 R16 2.03836 0.00990 -0.00017 0.02137 0.02120 2.05956 R17 2.67563 -0.01225 -0.00013 -0.03057 -0.03069 2.64494 R18 2.68654 -0.02007 -0.00004 -0.04578 -0.04581 2.64073 R19 2.66603 -0.01589 -0.00021 -0.04023 -0.04044 2.62559 R20 2.05663 -0.00141 -0.00003 -0.00436 -0.00438 2.05225 R21 2.66037 -0.01069 -0.00025 -0.02977 -0.03003 2.63034 R22 2.05706 -0.00131 -0.00002 -0.00399 -0.00401 2.05305 R23 2.66085 -0.01287 -0.00025 -0.03471 -0.03497 2.62588 R24 2.05707 -0.00136 -0.00002 -0.00412 -0.00414 2.05292 R25 2.67076 -0.01449 -0.00017 -0.03661 -0.03677 2.63398 R26 2.05717 -0.00130 -0.00002 -0.00395 -0.00397 2.05320 R27 2.03742 0.00543 -0.00018 0.00949 0.00931 2.04673 R28 1.92256 -0.04335 -0.00050 -0.11273 -0.11323 1.80933 A1 2.07591 -0.01474 0.00133 -0.01000 -0.01073 2.06518 A2 1.86731 0.02535 -0.00035 0.11999 0.11976 1.98707 A3 1.89760 -0.00325 -0.00010 -0.03110 -0.02923 1.86837 A4 1.89646 -0.00684 -0.00011 -0.01360 -0.01660 1.87986 A5 1.82583 0.00946 -0.00068 0.00984 0.00801 1.83385 A6 1.89510 -0.01144 -0.00012 -0.09087 -0.08991 1.80520 A7 1.88902 -0.00397 -0.00017 0.00143 -0.00225 1.88677 A8 1.97094 -0.00285 0.00048 0.01723 0.01493 1.98587 A9 1.89351 0.00115 -0.00014 -0.03869 -0.03930 1.85421 A10 1.86883 0.01475 -0.00034 0.09759 0.09668 1.96551 A11 1.90594 -0.00410 -0.00004 -0.03541 -0.03475 1.87120 A12 1.93426 -0.00502 0.00019 -0.04162 -0.04051 1.89375 A13 1.95312 0.01709 0.00034 0.08692 0.08642 2.03954 A14 1.89763 -0.00481 -0.00010 -0.02569 -0.02524 1.87239 A15 1.90255 -0.00412 -0.00006 -0.00344 -0.00562 1.89693 A16 1.89714 -0.00573 -0.00011 -0.03142 -0.03100 1.86615 A17 1.90512 -0.00275 -0.00004 0.00648 0.00470 1.90983 A18 1.90787 0.00007 -0.00002 -0.03544 -0.03598 1.87190 A19 1.91738 0.00157 0.00005 0.00671 0.00670 1.92408 A20 1.92508 0.00670 0.00012 0.03967 0.03939 1.96446 A21 1.91649 0.00308 0.00005 0.01833 0.01803 1.93452 A22 1.89903 -0.00462 -0.00009 -0.02853 -0.02874 1.87029 A23 1.90246 -0.00308 -0.00007 -0.02136 -0.02142 1.88104 A24 1.90310 -0.00387 -0.00006 -0.01610 -0.01679 1.88632 A25 1.91338 0.00388 0.00002 0.01887 0.01871 1.93209 A26 1.91330 0.00736 0.00002 0.04056 0.04027 1.95358 A27 1.97068 -0.00214 0.00048 0.00150 0.00188 1.97256 A28 1.89402 -0.00556 -0.00013 -0.03247 -0.03297 1.86105 A29 1.88984 -0.00166 -0.00017 -0.01637 -0.01652 1.87332 A30 1.88089 -0.00229 -0.00024 -0.01495 -0.01539 1.86550 A31 2.01714 0.00599 -0.00062 0.00527 0.00463 2.02177 A32 2.20819 -0.00888 0.00091 -0.00708 -0.00619 2.20200 A33 2.05748 0.00289 -0.00030 0.00164 0.00136 2.05884 A34 2.11890 -0.00158 0.00020 -0.00081 -0.00061 2.11829 A35 2.08008 0.00017 -0.00012 -0.00331 -0.00343 2.07665 A36 2.08418 0.00142 -0.00008 0.00406 0.00396 2.08814 A37 2.09505 -0.00046 0.00001 -0.00033 -0.00034 2.09471 A38 2.09400 -0.00033 0.00000 -0.00274 -0.00274 2.09126 A39 2.09413 0.00079 0.00000 0.00308 0.00308 2.09721 A40 2.08541 -0.00040 -0.00007 -0.00223 -0.00232 2.08309 A41 2.09882 0.00038 0.00004 0.00201 0.00205 2.10087 A42 2.09892 0.00003 0.00004 0.00023 0.00027 2.09919 A43 2.10164 -0.00019 0.00006 0.00087 0.00093 2.10257 A44 2.09077 0.00092 -0.00003 0.00384 0.00381 2.09458 A45 2.09076 -0.00072 -0.00003 -0.00469 -0.00472 2.08603 A46 2.10770 -0.00025 0.00011 0.00086 0.00098 2.10868 A47 2.11157 -0.00162 0.00014 -0.00449 -0.00436 2.10721 A48 2.06367 0.00187 -0.00025 0.00353 0.00327 2.06694 A49 1.89527 -0.00507 -0.00012 -0.02961 -0.02973 1.86554 D1 3.06307 -0.00789 -0.00063 -0.12067 -0.12143 2.94164 D2 -1.15434 0.00610 -0.00086 0.01184 0.00993 -1.14441 D3 0.99697 -0.00143 -0.00040 -0.05780 -0.05898 0.93799 D4 -1.06550 -0.00603 -0.00015 -0.04270 -0.04144 -1.10694 D5 1.00028 0.00796 -0.00038 0.08981 0.08992 1.09019 D6 -3.13160 0.00044 0.00008 0.02017 0.02101 -3.11059 D7 0.97809 -0.00754 -0.00056 -0.10114 -0.10140 0.87669 D8 3.04387 0.00644 -0.00079 0.03137 0.02996 3.07382 D9 -1.08801 -0.00108 -0.00033 -0.03827 -0.03895 -1.12696 D10 3.09856 0.00681 -0.00035 0.01659 0.01556 3.11412 D11 -0.07352 0.00685 -0.00059 0.00979 0.00851 -0.06500 D12 0.95835 -0.01083 -0.00071 -0.12832 -0.12831 0.83004 D13 -2.21372 -0.01078 -0.00096 -0.13513 -0.13536 -2.34908 D14 -1.06316 0.00067 -0.00013 -0.02272 -0.02290 -1.08606 D15 2.04795 0.00072 -0.00037 -0.02953 -0.02994 2.01800 D16 -0.43486 0.00107 -0.00061 -0.08836 -0.09125 -0.52611 D17 1.82683 -0.00450 0.00073 -0.02720 -0.02649 1.80033 D18 -2.48010 -0.00276 -0.00022 -0.06911 -0.06703 -2.54713 D19 -3.10969 0.00451 0.00026 0.10110 0.10200 -3.00769 D20 -1.01396 0.00487 0.00027 0.09927 0.09976 -0.91420 D21 1.06450 -0.00023 0.00014 0.03955 0.04001 1.10451 D22 1.04380 0.00161 -0.00003 0.02301 0.02265 1.06645 D23 3.13953 0.00197 -0.00002 0.02118 0.02041 -3.12324 D24 -1.06519 -0.00313 -0.00014 -0.03854 -0.03934 -1.10453 D25 -1.05152 0.00134 -0.00003 0.03588 0.03627 -1.01525 D26 1.04421 0.00170 -0.00002 0.03405 0.03403 1.07824 D27 3.12267 -0.00340 -0.00015 -0.02567 -0.02572 3.09695 D28 -3.12194 -0.00374 0.00016 -0.08224 -0.08294 3.07831 D29 -1.04457 -0.00373 0.00002 -0.08593 -0.08662 -1.13119 D30 1.05262 -0.00292 0.00004 -0.07569 -0.07634 0.97628 D31 -1.04443 -0.00066 0.00002 -0.00653 -0.00557 -1.05000 D32 1.03294 -0.00065 -0.00011 -0.01022 -0.00925 1.02369 D33 3.13013 0.00016 -0.00009 0.00002 0.00103 3.13116 D34 1.03269 0.00049 -0.00012 -0.01366 -0.01416 1.01854 D35 3.11007 0.00050 -0.00025 -0.01734 -0.01784 3.09223 D36 -1.07593 0.00131 -0.00023 -0.00710 -0.00756 -1.08349 D37 3.13524 -0.00172 -0.00005 -0.03747 -0.03807 3.09716 D38 -1.05467 -0.00223 -0.00006 -0.04356 -0.04426 -1.09893 D39 1.04309 -0.00083 -0.00003 -0.02675 -0.02714 1.01595 D40 1.03922 -0.00262 -0.00006 -0.03896 -0.03887 1.00035 D41 3.13250 -0.00312 -0.00007 -0.04504 -0.04506 3.08744 D42 -1.05293 -0.00172 -0.00005 -0.02824 -0.02794 -1.08086 D43 -1.04045 0.00225 0.00005 0.01850 0.01885 -1.02160 D44 1.05283 0.00175 0.00005 0.01242 0.01266 1.06549 D45 -3.13259 0.00315 0.00007 0.02922 0.02978 -3.10281 D46 3.13420 -0.00035 -0.00006 -0.00603 -0.00610 3.12810 D47 -0.01532 -0.00063 -0.00012 -0.01417 -0.01429 -0.02961 D48 0.02032 -0.00016 0.00016 0.00033 0.00049 0.02081 D49 -3.12920 -0.00045 0.00010 -0.00782 -0.00770 -3.13690 D50 -3.12817 0.00015 0.00011 0.00817 0.00827 -3.11990 D51 -0.01090 0.00023 -0.00009 0.00362 0.00354 -0.00736 D52 -0.01768 0.00023 -0.00014 0.00127 0.00114 -0.01655 D53 3.09959 0.00032 -0.00034 -0.00327 -0.00360 3.09599 D54 -0.00870 0.00003 -0.00007 -0.00109 -0.00117 -0.00986 D55 3.13482 0.00002 -0.00005 -0.00123 -0.00129 3.13353 D56 3.14084 0.00032 -0.00001 0.00710 0.00711 -3.13523 D57 0.00117 0.00031 0.00001 0.00696 0.00699 0.00816 D58 -0.00606 0.00010 -0.00005 0.00033 0.00028 -0.00579 D59 -3.13842 -0.00004 0.00003 -0.00057 -0.00054 -3.13896 D60 3.13361 0.00011 -0.00006 0.00046 0.00040 3.13401 D61 0.00125 -0.00004 0.00001 -0.00043 -0.00042 0.00083 D62 0.00858 -0.00001 0.00007 0.00129 0.00136 0.00993 D63 -3.12687 -0.00019 0.00012 -0.00051 -0.00039 -3.12726 D64 3.14093 0.00013 -0.00001 0.00219 0.00219 -3.14006 D65 0.00549 -0.00004 0.00004 0.00039 0.00043 0.00592 D66 0.00354 -0.00017 0.00003 -0.00211 -0.00208 0.00145 D67 -3.11439 -0.00021 0.00022 0.00242 0.00265 -3.11174 D68 3.13898 0.00001 -0.00002 -0.00028 -0.00031 3.13867 D69 0.02106 -0.00003 0.00017 0.00425 0.00442 0.02548 Item Value Threshold Converged? Maximum Force 0.043348 0.000450 NO RMS Force 0.007035 0.000300 NO Maximum Displacement 0.550589 0.001800 NO RMS Displacement 0.118940 0.001200 NO Predicted change in Energy=-1.832717D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.224947 0.127993 0.155429 2 6 0 -0.065531 0.207985 1.709165 3 6 0 1.443637 -0.013211 2.054894 4 6 0 1.803588 -0.156589 3.551667 5 1 0 2.875280 -0.351439 3.666730 6 1 0 1.576780 0.743572 4.124679 7 1 0 1.260418 -0.994426 4.005016 8 1 0 1.758829 -0.940802 1.560268 9 1 0 2.026756 0.802361 1.616933 10 6 0 -0.637919 1.516833 2.333280 11 1 0 -0.558766 1.492141 3.419591 12 1 0 -0.088327 2.404338 1.998775 13 1 0 -1.686736 1.682819 2.087826 14 1 0 -0.621184 -0.645482 2.119119 15 6 0 -1.644159 0.045508 -0.428769 16 6 0 -1.727830 0.010572 -1.825472 17 6 0 -2.952944 -0.079855 -2.474590 18 6 0 -4.129682 -0.149623 -1.734422 19 6 0 -4.063264 -0.134794 -0.346532 20 6 0 -2.832772 -0.039048 0.301174 21 1 0 -2.817170 -0.058666 1.383968 22 1 0 -4.974172 -0.202192 0.241857 23 1 0 -5.090528 -0.222920 -2.236000 24 1 0 -2.989109 -0.097585 -3.560270 25 1 0 -0.813925 0.070667 -2.409057 26 8 0 0.483540 1.162407 -0.557563 27 1 0 0.509387 1.928224 0.016524 28 1 0 0.271795 -0.792572 -0.171592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563939 0.000000 3 C 2.532208 1.563984 0.000000 4 C 3.966154 2.649781 1.546109 0.000000 5 H 4.708555 3.576784 2.182204 1.095322 0.000000 6 H 4.402284 2.969638 2.207818 1.090906 1.759224 7 H 4.276149 2.911162 2.190737 1.096599 1.770777 8 H 2.655421 2.161058 1.097463 2.140716 2.455808 9 H 2.767839 2.177029 1.094073 2.170850 2.500583 10 C 2.615809 1.558919 2.598347 3.200901 4.196557 11 H 3.553462 2.194971 2.852736 2.883830 3.905450 12 H 2.932292 2.215482 2.862622 3.542480 4.377139 13 H 2.878970 2.224145 3.560454 4.208160 5.238619 14 H 2.147404 1.097824 2.160412 2.858449 3.834947 15 C 1.536963 2.662560 3.963145 5.269884 6.111956 16 C 2.489260 3.910993 5.011587 6.435253 7.175232 17 C 3.795019 5.091543 6.312733 7.677647 8.470995 18 C 4.346902 5.338866 6.740876 7.946476 8.847749 19 C 3.879909 4.508353 6.008959 7.043890 8.018515 20 C 2.617230 3.114657 4.622107 5.663511 6.633733 21 H 2.874677 2.783590 4.313547 5.104891 6.140090 22 H 4.761474 5.139649 6.671663 7.542874 8.565391 23 H 5.432858 6.403171 7.819914 9.001685 9.915283 24 H 4.636582 6.033873 7.154469 8.576309 9.310479 25 H 2.631876 4.187923 5.003047 6.514081 7.120645 26 O 1.442332 2.520011 3.021390 4.513098 5.084959 27 H 1.949197 2.480884 2.965964 4.303329 4.911040 28 H 1.095963 2.156884 2.633981 4.075969 4.658910 6 7 8 9 10 6 H 0.000000 7 H 1.770605 0.000000 8 H 3.073510 2.495612 0.000000 9 H 2.548476 3.085233 1.764543 0.000000 10 C 2.951599 3.564380 3.518794 2.850284 0.000000 11 H 2.370245 3.136107 3.840253 3.226500 1.089471 12 H 3.170204 4.170817 3.846327 2.680618 1.096180 13 H 3.959986 4.419159 4.362753 3.845383 1.089870 14 H 3.283716 2.686782 2.462517 3.059416 2.172959 15 C 5.621000 5.401526 4.063176 4.270052 3.287284 16 C 6.845585 6.628290 4.952286 5.154997 4.555431 17 C 8.046539 7.782940 6.262756 6.505096 5.569952 18 C 8.227428 7.918839 6.793784 7.073866 5.613883 19 C 7.250748 6.929395 6.179182 6.466977 4.652123 20 C 5.888620 5.602267 4.845748 5.104332 3.371587 21 H 5.240409 4.936827 4.663583 4.925369 2.851758 22 H 7.673705 7.325237 6.900511 7.205065 5.111965 23 H 9.265276 8.937562 7.863885 8.157942 6.612926 24 H 8.978493 8.723322 7.033764 7.264450 6.547394 25 H 6.989848 6.824782 4.837114 4.981309 4.961062 26 O 4.826385 5.106133 3.245776 2.690648 3.120939 27 H 4.406775 5.001399 3.489349 2.476143 2.617806 28 H 4.745595 4.296763 2.287483 2.970272 3.526374 11 12 13 14 15 11 H 0.000000 12 H 1.752750 0.000000 13 H 1.755640 1.755970 0.000000 14 H 2.502910 3.098358 2.560735 0.000000 15 C 4.252142 3.725274 3.002641 2.831197 0.000000 16 C 5.574267 4.800308 4.255820 4.149080 1.399643 17 C 6.553216 5.864149 5.052321 5.182586 2.431875 18 C 6.481565 6.065643 4.892383 5.234998 2.814361 19 C 5.395564 5.267616 3.857162 4.264756 2.427208 20 C 4.152129 4.047711 2.733194 2.926398 1.397415 21 H 3.413086 3.727058 2.192274 2.388965 2.161672 22 H 5.697769 5.809668 4.215223 4.761210 3.405889 23 H 7.447417 7.061007 5.823497 6.254650 3.900717 24 H 7.559911 6.751084 6.063580 6.177598 3.411108 25 H 6.004901 5.039990 4.856211 4.588506 2.147431 26 O 4.124668 2.899016 3.461071 3.413723 2.406481 27 H 3.593325 2.124445 3.028773 3.510421 2.894937 28 H 4.336628 3.880775 3.881800 2.463007 2.106988 16 17 18 19 20 16 C 0.000000 17 C 1.389402 0.000000 18 C 2.408909 1.391915 0.000000 19 C 2.768148 2.400929 1.389557 0.000000 20 C 2.397078 2.778664 2.416165 1.393843 0.000000 21 H 3.389980 3.861005 3.384571 2.133817 1.083085 22 H 3.854589 3.388128 2.149793 1.086508 2.148425 23 H 3.395702 2.155610 1.086360 2.152470 3.401253 24 H 2.147568 1.086427 2.153447 3.388702 3.865051 25 H 1.086004 2.145310 3.390855 3.854144 3.381291 26 O 2.797226 4.126454 4.938444 4.732936 3.630268 27 H 3.474979 4.714421 5.376264 5.029610 3.888600 28 H 2.716406 4.026253 4.714745 4.388167 3.229496 21 22 23 24 25 21 H 0.000000 22 H 2.444928 0.000000 23 H 4.277769 2.480674 0.000000 24 H 4.947380 4.290407 2.487039 0.000000 25 H 4.291475 4.940592 4.290160 2.466784 0.000000 26 O 4.019359 5.682237 5.983854 4.760579 2.510645 27 H 4.108967 5.887178 6.407833 5.397854 3.329432 28 H 3.535547 5.295249 5.774149 4.753908 2.632531 26 27 28 26 O 0.000000 27 H 0.957455 0.000000 28 H 2.003934 2.737620 0.000000 Stoichiometry C11H16O Framework group C1[X(C11H16O)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.467178 0.713433 -0.186298 2 6 0 1.634974 -0.324869 -0.122348 3 6 0 2.966441 0.419348 -0.467864 4 6 0 4.229872 -0.454455 -0.642968 5 1 0 5.085267 0.168492 -0.925751 6 1 0 4.504115 -0.981656 0.271868 7 1 0 4.082339 -1.199559 -1.433906 8 1 0 2.808388 0.946334 -1.417458 9 1 0 3.152394 1.178648 0.297564 10 6 0 1.714225 -1.099444 1.228201 11 1 0 2.501874 -1.851420 1.195234 12 1 0 1.949534 -0.435266 2.067908 13 1 0 0.786178 -1.612146 1.480551 14 1 0 1.448072 -1.047086 -0.927761 15 6 0 -0.977280 0.189496 -0.150447 16 6 0 -1.980786 1.164853 -0.176009 17 6 0 -3.326316 0.818672 -0.163973 18 6 0 -3.700237 -0.521820 -0.137682 19 6 0 -2.716629 -1.503317 -0.130722 20 6 0 -1.367754 -1.152197 -0.137897 21 1 0 -0.629007 -1.943912 -0.160560 22 1 0 -2.996533 -2.553128 -0.123742 23 1 0 -4.750613 -0.799018 -0.130624 24 1 0 -4.084484 1.596707 -0.176830 25 1 0 -1.695894 2.212722 -0.190523 26 8 0 0.574130 1.772158 0.787347 27 1 0 1.027014 1.406296 1.547453 28 1 0 0.556168 1.238540 -1.144150 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1282018 0.4749633 0.4245366 Standard basis: 6-31G(d) (6D, 7F) There are 212 symmetry adapted cartesian basis functions of A symmetry. There are 212 symmetry adapted basis functions of A symmetry. 212 basis functions, 400 primitive gaussians, 212 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 690.9203570510 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 212 RedAO= T EigKep= 4.46D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Initial guess from the checkpoint file: "/scratch/webmo-13362/385173/Gau-23057.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.001457 0.003072 -0.003935 Ang= 0.60 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -504.017702391 A.U. after 12 cycles NFock= 12 Conv=0.90D-08 -V/T= 2.0098 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 -0.005241602 -0.000181119 -0.001709316 2 6 0.004774138 0.006149948 -0.003920683 3 6 -0.006015264 -0.001562310 0.006386609 4 6 -0.004573700 0.000085914 -0.007086975 5 1 0.000096172 -0.000525657 -0.000537172 6 1 -0.001258211 0.002565701 0.001546506 7 1 -0.000097149 0.000139761 0.000768167 8 1 0.001084880 0.001619501 -0.002686299 9 1 0.001619586 0.000327105 -0.001822021 10 6 0.005385272 -0.007108669 -0.005101763 11 1 0.001141344 -0.000610876 0.003278150 12 1 0.002143450 0.000953313 -0.000647166 13 1 -0.001795669 -0.001248513 -0.001991762 14 1 -0.001609469 0.000308885 0.000483952 15 6 0.002229806 0.000075734 0.004515664 16 6 0.001353003 0.001463064 -0.004065889 17 6 0.001187129 -0.000011701 -0.003004862 18 6 -0.004260220 -0.000270870 -0.000825003 19 6 -0.003806802 -0.000484579 0.001351247 20 6 0.002954435 -0.002032611 0.002594015 21 1 0.000874155 0.000438100 0.001952780 22 1 -0.000403859 0.000152586 0.000424576 23 1 -0.000439795 0.000031758 -0.000165762 24 1 0.000075174 -0.000219484 -0.000539141 25 1 0.000085888 0.000581508 0.000228565 26 8 0.004621400 -0.010599230 0.003797823 27 1 -0.001829304 0.011986828 0.004262552 28 1 0.001705212 -0.002024087 0.002513206 ------------------------------------------------------------------- Cartesian Forces: Max 0.011986828 RMS 0.003209868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012106865 RMS 0.002897278 Search for a local minimum. Step number 3 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.15D-02 DEPred=-1.83D-02 R= 6.29D-01 TightC=F SS= 1.41D+00 RLast= 4.86D-01 DXNew= 5.0454D-01 1.4585D+00 Trust test= 6.29D-01 RLast= 4.86D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00244 0.00293 Eigenvalues --- 0.00368 0.01154 0.01764 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01766 0.01794 Eigenvalues --- 0.03092 0.03580 0.03931 0.04533 0.04735 Eigenvalues --- 0.05049 0.05155 0.05273 0.05368 0.05496 Eigenvalues --- 0.05522 0.08913 0.08943 0.12657 0.15831 Eigenvalues --- 0.15995 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16052 Eigenvalues --- 0.16236 0.17071 0.17692 0.20662 0.21990 Eigenvalues --- 0.21997 0.22815 0.23194 0.24232 0.27505 Eigenvalues --- 0.28475 0.28519 0.28519 0.29419 0.31690 Eigenvalues --- 0.34331 0.34542 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34899 Eigenvalues --- 0.38121 0.38264 0.40667 0.41534 0.41758 Eigenvalues --- 0.41790 0.42604 0.66157 RFO step: Lambda=-8.09649447D-03 EMin= 2.36737906D-03 Quartic linear search produced a step of -0.16286. Iteration 1 RMS(Cart)= 0.23747013 RMS(Int)= 0.01230889 Iteration 2 RMS(Cart)= 0.02575524 RMS(Int)= 0.00035195 Iteration 3 RMS(Cart)= 0.00025685 RMS(Int)= 0.00033725 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00033725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95542 -0.01111 -0.00055 -0.04993 -0.05048 2.90494 R2 2.90444 -0.00078 0.00717 -0.03389 -0.02672 2.87772 R3 2.72561 -0.00161 0.01163 -0.00647 0.00516 2.73077 R4 2.07107 0.00172 -0.00129 0.00456 0.00327 2.07434 R5 2.95550 -0.00994 -0.00476 -0.02649 -0.03125 2.92425 R6 2.94593 -0.01105 0.00015 -0.04849 -0.04835 2.89758 R7 2.07459 0.00076 -0.00163 0.00228 0.00065 2.07524 R8 2.92172 -0.00672 -0.00078 -0.02033 -0.02111 2.90062 R9 2.07391 0.00015 -0.00148 0.00056 -0.00092 2.07298 R10 2.06750 0.00184 -0.00075 0.00399 0.00324 2.07074 R11 2.06986 0.00013 -0.00101 0.00022 -0.00079 2.06907 R12 2.06151 0.00318 -0.00030 0.00781 0.00751 2.06903 R13 2.07227 0.00026 -0.00132 0.00082 -0.00050 2.07177 R14 2.05880 0.00337 0.00024 0.00693 0.00717 2.06597 R15 2.07148 0.00203 -0.00130 0.00510 0.00380 2.07528 R16 2.05956 0.00199 -0.00345 0.02150 0.01805 2.07761 R17 2.64494 0.00482 0.00500 0.00824 0.01326 2.65820 R18 2.64073 0.00177 0.00746 -0.00763 -0.00017 2.64056 R19 2.62559 0.00356 0.00659 0.00794 0.01454 2.64012 R20 2.05225 -0.00002 0.00071 0.00024 0.00096 2.05321 R21 2.63034 0.00546 0.00489 0.01753 0.02241 2.65275 R22 2.05305 0.00054 0.00065 0.00140 0.00206 2.05510 R23 2.62588 0.00362 0.00569 0.01227 0.01795 2.64383 R24 2.05292 0.00046 0.00067 0.00118 0.00186 2.05478 R25 2.63398 0.00453 0.00599 0.00832 0.01429 2.64828 R26 2.05320 0.00056 0.00065 0.00140 0.00205 2.05525 R27 2.04673 0.00196 -0.00152 0.01837 0.01686 2.06359 R28 1.80933 0.01211 0.01844 0.02153 0.03997 1.84930 A1 2.06518 -0.00527 0.00175 -0.09649 -0.09406 1.97112 A2 1.98707 -0.00676 -0.01950 0.02937 0.01034 1.99741 A3 1.86837 0.00097 0.00476 -0.01061 -0.00515 1.86322 A4 1.87986 0.00938 0.00270 0.04437 0.04642 1.92629 A5 1.83385 0.00177 -0.00130 0.05772 0.05537 1.88922 A6 1.80520 0.00111 0.01464 -0.01349 -0.00049 1.80471 A7 1.88677 0.00373 0.00037 0.02114 0.02217 1.90894 A8 1.98587 -0.00140 -0.00243 -0.03035 -0.03246 1.95341 A9 1.85421 -0.00055 0.00640 0.00201 0.00825 1.86245 A10 1.96551 -0.00303 -0.01574 0.02760 0.01216 1.97767 A11 1.87120 0.00015 0.00566 -0.00906 -0.00362 1.86758 A12 1.89375 0.00128 0.00660 -0.01209 -0.00569 1.88806 A13 2.03954 -0.00849 -0.01407 -0.02242 -0.03622 2.00332 A14 1.87239 0.00191 0.00411 0.00673 0.01102 1.88341 A15 1.89693 0.00278 0.00092 0.00833 0.00957 1.90650 A16 1.86615 0.00408 0.00505 0.02059 0.02566 1.89180 A17 1.90983 0.00247 -0.00077 0.01076 0.01019 1.92002 A18 1.87190 -0.00247 0.00586 -0.02530 -0.01949 1.85240 A19 1.92408 -0.00076 -0.00109 -0.00440 -0.00548 1.91860 A20 1.96446 -0.00042 -0.00641 0.00334 -0.00301 1.96145 A21 1.93452 0.00103 -0.00294 0.00739 0.00451 1.93903 A22 1.87029 0.00075 0.00468 0.00088 0.00557 1.87585 A23 1.88104 -0.00012 0.00349 -0.00346 0.00003 1.88107 A24 1.88632 -0.00046 0.00273 -0.00424 -0.00141 1.88491 A25 1.93209 -0.00049 -0.00305 0.00242 -0.00064 1.93145 A26 1.95358 -0.00094 -0.00656 0.00456 -0.00201 1.95157 A27 1.97256 -0.00243 -0.00031 -0.03549 -0.03588 1.93668 A28 1.86105 0.00057 0.00537 -0.00274 0.00269 1.86374 A29 1.87332 0.00183 0.00269 0.01678 0.01939 1.89271 A30 1.86550 0.00179 0.00251 0.01705 0.01948 1.88498 A31 2.02177 0.00619 -0.00075 0.05762 0.05679 2.07855 A32 2.20200 -0.00682 0.00101 -0.07777 -0.07678 2.12522 A33 2.05884 0.00063 -0.00022 0.01960 0.01937 2.07820 A34 2.11829 -0.00089 0.00010 -0.01477 -0.01464 2.10365 A35 2.07665 0.00017 0.00056 0.00583 0.00636 2.08301 A36 2.08814 0.00072 -0.00065 0.00885 0.00818 2.09632 A37 2.09471 0.00035 0.00006 0.00114 0.00121 2.09592 A38 2.09126 -0.00026 0.00045 -0.00179 -0.00134 2.08992 A39 2.09721 -0.00009 -0.00050 0.00064 0.00014 2.09735 A40 2.08309 -0.00021 0.00038 0.00300 0.00336 2.08645 A41 2.10087 0.00016 -0.00033 -0.00095 -0.00127 2.09960 A42 2.09919 0.00005 -0.00004 -0.00205 -0.00209 2.09710 A43 2.10257 -0.00053 -0.00015 -0.00508 -0.00525 2.09732 A44 2.09458 0.00041 -0.00062 0.00451 0.00390 2.09848 A45 2.08603 0.00012 0.00077 0.00057 0.00136 2.08739 A46 2.10868 0.00066 -0.00016 -0.00395 -0.00411 2.10457 A47 2.10721 -0.00123 0.00071 -0.01396 -0.01326 2.09395 A48 2.06694 0.00057 -0.00053 0.01791 0.01738 2.08432 A49 1.86554 0.00392 0.00484 0.01678 0.02162 1.88716 D1 2.94164 -0.00033 0.01978 -0.14875 -0.12873 2.81291 D2 -1.14441 -0.00240 -0.00162 -0.11801 -0.11940 -1.26382 D3 0.93799 -0.00200 0.00961 -0.14928 -0.13953 0.79846 D4 -1.10694 0.00161 0.00675 -0.14668 -0.13965 -1.24659 D5 1.09019 -0.00046 -0.01464 -0.11595 -0.13032 0.95987 D6 -3.11059 -0.00005 -0.00342 -0.14721 -0.15045 3.02215 D7 0.87669 -0.00002 0.01651 -0.15409 -0.13799 0.73870 D8 3.07382 -0.00209 -0.00488 -0.12335 -0.12866 2.94517 D9 -1.12696 -0.00169 0.00634 -0.15462 -0.14878 -1.27574 D10 3.11412 -0.00281 -0.00253 -0.17617 -0.17831 2.93580 D11 -0.06500 -0.00285 -0.00139 -0.19318 -0.19404 -0.25904 D12 0.83004 0.00235 0.02090 -0.17667 -0.15485 0.67520 D13 -2.34908 0.00231 0.02204 -0.19368 -0.17057 -2.51965 D14 -1.08606 -0.00343 0.00373 -0.20448 -0.20227 -1.28833 D15 2.01800 -0.00347 0.00488 -0.22148 -0.21800 1.80001 D16 -0.52611 -0.00112 0.01486 -0.14597 -0.13034 -0.65645 D17 1.80033 -0.00571 0.00431 -0.21449 -0.21037 1.58996 D18 -2.54713 0.00029 0.01092 -0.13920 -0.12886 -2.67598 D19 -3.00769 -0.00152 -0.01661 -0.00226 -0.01888 -3.02657 D20 -0.91420 -0.00031 -0.01625 0.01498 -0.00122 -0.91542 D21 1.10451 -0.00079 -0.00652 -0.00690 -0.01338 1.09113 D22 1.06645 -0.00037 -0.00369 0.00129 -0.00240 1.06405 D23 -3.12324 0.00084 -0.00332 0.01853 0.01526 -3.10798 D24 -1.10453 0.00036 0.00641 -0.00335 0.00310 -1.10143 D25 -1.01525 -0.00027 -0.00591 0.00584 -0.00016 -1.01541 D26 1.07824 0.00094 -0.00554 0.02308 0.01750 1.09575 D27 3.09695 0.00046 0.00419 0.00121 0.00535 3.10230 D28 3.07831 -0.00068 0.01351 -0.04538 -0.03160 3.04671 D29 -1.13119 -0.00090 0.01411 -0.04424 -0.02994 -1.16113 D30 0.97628 -0.00102 0.01243 -0.04427 -0.03160 0.94467 D31 -1.05000 0.00081 0.00091 -0.01867 -0.01791 -1.06791 D32 1.02369 0.00059 0.00151 -0.01754 -0.01625 1.00744 D33 3.13116 0.00047 -0.00017 -0.01756 -0.01791 3.11324 D34 1.01854 0.00001 0.00231 -0.02109 -0.01880 0.99974 D35 3.09223 -0.00022 0.00290 -0.01996 -0.01714 3.07509 D36 -1.08349 -0.00033 0.00123 -0.01998 -0.01880 -1.10229 D37 3.09716 0.00013 0.00620 -0.01044 -0.00422 3.09295 D38 -1.09893 0.00028 0.00721 -0.01014 -0.00290 -1.10183 D39 1.01595 0.00012 0.00442 -0.00799 -0.00358 1.01237 D40 1.00035 0.00004 0.00633 -0.02036 -0.01395 0.98640 D41 3.08744 0.00019 0.00734 -0.02007 -0.01263 3.07481 D42 -1.08086 0.00003 0.00455 -0.01792 -0.01331 -1.09418 D43 -1.02160 -0.00051 -0.00307 -0.00719 -0.01035 -1.03194 D44 1.06549 -0.00037 -0.00206 -0.00690 -0.00903 1.05647 D45 -3.10281 -0.00052 -0.00485 -0.00474 -0.00971 -3.11252 D46 3.12810 -0.00037 0.00099 -0.01522 -0.01485 3.11326 D47 -0.02961 -0.00045 0.00233 -0.02252 -0.02071 -0.05032 D48 0.02081 -0.00015 -0.00008 0.00263 0.00265 0.02347 D49 -3.13690 -0.00023 0.00125 -0.00467 -0.00321 -3.14012 D50 -3.11990 0.00001 -0.00135 0.01230 0.01045 -3.10945 D51 -0.00736 0.00022 -0.00058 0.01239 0.01140 0.00404 D52 -0.01655 0.00007 -0.00018 -0.00436 -0.00456 -0.02110 D53 3.09599 0.00028 0.00059 -0.00427 -0.00360 3.09239 D54 -0.00986 0.00011 0.00019 0.00072 0.00080 -0.00906 D55 3.13353 0.00010 0.00021 0.00059 0.00080 3.13433 D56 -3.13523 0.00020 -0.00116 0.00810 0.00673 -3.12850 D57 0.00816 0.00019 -0.00114 0.00797 0.00673 0.01489 D58 -0.00579 0.00000 -0.00005 -0.00214 -0.00213 -0.00792 D59 -3.13896 -0.00009 0.00009 -0.00234 -0.00220 -3.14117 D60 3.13401 0.00001 -0.00006 -0.00201 -0.00213 3.13187 D61 0.00083 -0.00008 0.00007 -0.00222 -0.00220 -0.00138 D62 0.00993 -0.00006 -0.00022 0.00052 0.00035 0.01029 D63 -3.12726 -0.00016 0.00006 -0.00086 -0.00085 -3.12811 D64 -3.14006 0.00003 -0.00036 0.00073 0.00043 -3.13964 D65 0.00592 -0.00007 -0.00007 -0.00065 -0.00077 0.00515 D66 0.00145 0.00002 0.00034 0.00268 0.00291 0.00437 D67 -3.11174 -0.00016 -0.00043 0.00310 0.00246 -3.10928 D68 3.13867 0.00012 0.00005 0.00406 0.00411 -3.14040 D69 0.02548 -0.00006 -0.00072 0.00449 0.00366 0.02914 Item Value Threshold Converged? Maximum Force 0.012107 0.000450 NO RMS Force 0.002897 0.000300 NO Maximum Displacement 0.834187 0.001800 NO RMS Displacement 0.250939 0.001200 NO Predicted change in Energy=-7.030285D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.107967 0.157540 0.071307 2 6 0 -0.055553 0.262959 1.604018 3 6 0 1.364007 -0.107933 2.095838 4 6 0 1.513470 -0.198055 3.620822 5 1 0 2.530309 -0.512053 3.878220 6 1 0 1.330611 0.761640 4.115103 7 1 0 0.818985 -0.934077 4.042619 8 1 0 1.626964 -1.081512 1.664154 9 1 0 2.085648 0.609978 1.690143 10 6 0 -0.530748 1.633789 2.100138 11 1 0 -0.576680 1.654153 3.192248 12 1 0 0.153409 2.437367 1.796464 13 1 0 -1.529249 1.870448 1.705528 14 1 0 -0.740990 -0.499938 1.996628 15 6 0 -1.528166 0.052364 -0.468103 16 6 0 -1.747858 0.201009 -1.849527 17 6 0 -3.033883 0.076625 -2.381073 18 6 0 -4.119179 -0.209598 -1.537990 19 6 0 -3.901476 -0.378244 -0.166304 20 6 0 -2.610184 -0.249768 0.362846 21 1 0 -2.449125 -0.413812 1.430377 22 1 0 -4.732252 -0.612667 0.495291 23 1 0 -5.121454 -0.307532 -1.948075 24 1 0 -3.190156 0.200732 -3.450121 25 1 0 -0.909471 0.434571 -2.499958 26 8 0 0.618839 1.194685 -0.624599 27 1 0 0.501219 2.031954 -0.131835 28 1 0 0.431976 -0.758406 -0.201529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537226 0.000000 3 C 2.517123 1.547449 0.000000 4 C 3.918490 2.596510 1.534939 0.000000 5 H 4.679898 3.529776 2.168055 1.094902 0.000000 6 H 4.334366 2.911301 2.198796 1.094881 1.765697 7 H 4.221633 2.853854 2.183923 1.096335 1.770244 8 H 2.661277 2.154549 1.096974 2.149867 2.458131 9 H 2.763562 2.170848 1.095788 2.169753 2.498872 10 C 2.544446 1.533336 2.573657 3.137986 4.139600 11 H 3.492823 2.174734 2.841361 2.825434 3.849207 12 H 2.870905 2.192886 2.834383 3.481882 4.322320 13 H 2.761299 2.183141 3.526650 4.147915 5.184295 14 H 2.130694 1.098170 2.143483 2.794947 3.773848 15 C 1.522823 2.550809 3.868352 5.102310 5.973300 16 C 2.526012 3.846390 5.034387 6.381241 7.184585 17 C 3.818599 4.978566 6.278393 7.535025 8.395565 18 C 4.337562 5.158351 6.578782 7.638076 8.581521 19 C 3.838519 4.282091 5.737217 6.610328 7.598943 20 C 2.551858 2.886094 4.337922 5.255626 6.233083 21 H 2.766683 2.493463 3.882830 4.532853 5.549446 22 H 4.707121 4.885439 6.323043 6.996420 8.012436 23 H 5.424873 6.213388 7.645539 8.662957 9.619617 24 H 4.679979 5.947599 7.182849 8.501844 9.323967 25 H 2.707501 4.195384 5.156001 6.613230 7.308170 26 O 1.445062 2.507918 3.106906 4.556719 5.180932 27 H 1.981364 2.540182 3.207186 4.481074 5.164274 28 H 1.097695 2.130932 2.563141 4.011732 4.594349 6 7 8 9 10 6 H 0.000000 7 H 1.772701 0.000000 8 H 3.080939 2.516279 0.000000 9 H 2.544310 3.085885 1.752770 0.000000 10 C 2.878434 3.491267 3.495519 2.839333 0.000000 11 H 2.299130 3.061037 3.830794 3.230266 1.093265 12 H 3.093534 4.105464 3.817248 2.661617 1.098192 13 H 3.900552 4.340686 4.321742 3.828381 1.099422 14 H 3.220410 2.609229 2.460888 3.052168 2.146557 15 C 5.448068 5.179652 3.973291 4.246011 3.176729 16 C 6.735584 6.526445 5.037880 5.233765 4.374251 17 C 7.856102 7.558433 6.279222 6.562687 5.363925 18 C 7.912078 7.486890 6.635670 7.042189 5.432393 19 C 6.855983 6.348758 5.865902 6.345757 4.532863 20 C 5.534640 5.076239 4.509836 4.954969 3.300003 21 H 4.782869 4.216043 4.137024 4.656156 2.884687 22 H 7.193751 6.595685 6.482721 7.028961 5.027398 23 H 8.918206 8.459893 7.693399 8.125317 6.421163 24 H 8.830886 8.573339 7.141750 7.377256 6.319135 25 H 6.991707 6.904062 5.106059 5.153489 4.768903 26 O 4.812372 5.133674 3.381683 2.802043 2.989742 27 H 4.509775 5.130729 3.766503 2.802148 2.491023 28 H 4.663839 4.265375 2.239010 2.861036 3.456458 11 12 13 14 15 11 H 0.000000 12 H 1.759167 0.000000 13 H 1.778906 1.777921 0.000000 14 H 2.469132 3.076975 2.514920 0.000000 15 C 4.107216 3.693805 2.833743 2.645673 0.000000 16 C 5.376131 4.680744 3.933603 4.037081 1.406660 17 C 6.291927 5.760533 4.709780 4.975344 2.434589 18 C 6.196614 6.031585 4.642708 4.897958 2.815427 19 C 5.144393 5.312458 3.766674 3.831678 2.430865 20 C 3.970588 4.112590 2.732495 2.495139 1.397326 21 H 3.299503 3.877683 2.477847 1.801606 2.160951 22 H 5.448011 5.904696 4.229629 4.265782 3.411240 23 H 7.136252 7.027106 5.567437 5.897980 3.902763 24 H 7.284487 6.611249 5.668093 6.013021 3.417112 25 H 5.830895 4.857998 4.486867 4.595757 2.158078 26 O 4.026003 2.760875 3.240437 3.404661 2.437010 27 H 3.514844 2.000917 2.743134 3.533258 2.854865 28 H 4.284338 3.779225 3.793961 2.504905 2.137889 16 17 18 19 20 16 C 0.000000 17 C 1.397093 0.000000 18 C 2.426688 1.403773 0.000000 19 C 2.794073 2.421740 1.399057 0.000000 20 C 2.416898 2.795557 2.427315 1.401407 0.000000 21 H 3.409920 3.887109 3.412036 2.158699 1.092005 22 H 3.881604 3.410726 2.161610 1.087590 2.156945 23 H 3.413133 2.166338 1.087344 2.160568 3.413235 24 H 2.154558 1.087515 2.165109 3.409493 3.883044 25 H 1.086511 2.157634 3.412120 3.880555 3.399469 26 O 2.844134 4.204478 5.025446 4.808054 3.672612 27 H 3.370634 4.623778 5.324463 5.019359 3.889960 28 H 2.896214 4.178500 4.774969 4.350238 3.135597 21 22 23 24 25 21 H 0.000000 22 H 2.475197 0.000000 23 H 4.308895 2.492915 0.000000 24 H 4.974540 4.313462 2.498877 0.000000 25 H 4.305557 4.968087 4.312320 2.481736 0.000000 26 O 4.027728 5.758025 6.079409 4.845612 2.535838 27 H 4.138455 5.897163 6.355028 5.290619 3.185857 28 H 3.329055 5.213066 5.839033 4.959147 2.916410 26 27 28 26 O 0.000000 27 H 0.978606 0.000000 28 H 2.007104 2.792088 0.000000 Stoichiometry C11H16O Framework group C1[X(C11H16O)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.472975 0.795068 -0.325259 2 6 0 1.555076 -0.251941 -0.015589 3 6 0 2.905969 0.215191 -0.608439 4 6 0 4.041733 -0.812582 -0.509636 5 1 0 4.942139 -0.421512 -0.994552 6 1 0 4.302417 -1.047462 0.527495 7 1 0 3.771254 -1.749107 -1.011346 8 1 0 2.745528 0.453019 -1.667235 9 1 0 3.206125 1.153062 -0.127756 10 6 0 1.628410 -0.573775 1.481796 11 1 0 2.334897 -1.387190 1.667431 12 1 0 1.975484 0.287662 2.067878 13 1 0 0.643753 -0.873252 1.868441 14 1 0 1.269796 -1.168271 -0.549380 15 6 0 -0.940558 0.242818 -0.199032 16 6 0 -2.027032 1.136252 -0.205694 17 6 0 -3.338014 0.660017 -0.125712 18 6 0 -3.581865 -0.720268 -0.048716 19 6 0 -2.504699 -1.612953 -0.062343 20 6 0 -1.191215 -1.130568 -0.139845 21 1 0 -0.361104 -1.838911 -0.180337 22 1 0 -2.681347 -2.685095 -0.015889 23 1 0 -4.600826 -1.094694 0.013256 24 1 0 -4.168155 1.362551 -0.125050 25 1 0 -1.837300 2.205021 -0.253019 26 8 0 0.600666 2.025758 0.421266 27 1 0 0.900481 1.803410 1.325889 28 1 0 0.626853 1.111138 -1.365142 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9973281 0.5039792 0.4444029 Standard basis: 6-31G(d) (6D, 7F) There are 212 symmetry adapted cartesian basis functions of A symmetry. There are 212 symmetry adapted basis functions of A symmetry. 212 basis functions, 400 primitive gaussians, 212 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 696.6232507090 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 212 RedAO= T EigKep= 4.68D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Initial guess from the checkpoint file: "/scratch/webmo-13362/385173/Gau-23057.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995539 0.094248 0.000107 -0.004507 Ang= 10.83 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -504.019560539 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0098 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 -0.001089188 0.001490768 -0.005712095 2 6 0.012862948 0.000465849 0.001566945 3 6 -0.003330994 0.001874180 0.004073794 4 6 0.001181843 0.000250683 -0.002924773 5 1 0.000293641 -0.000290705 0.001379981 6 1 -0.000018361 0.000262318 0.000250111 7 1 -0.000458991 -0.000094737 0.000591333 8 1 0.000544926 -0.000515534 -0.000642121 9 1 0.000651210 0.001076835 -0.000778784 10 6 -0.003007555 -0.000030758 0.000395856 11 1 -0.001063117 0.001391080 0.000394292 12 1 0.000622621 0.000367472 0.000794831 13 1 0.002880207 0.000446935 0.002293414 14 1 0.004373791 0.000772551 0.000962229 15 6 0.000358178 -0.001270715 -0.004178555 16 6 -0.005000076 0.001508025 0.001661156 17 6 -0.000448466 -0.000876519 0.004718248 18 6 0.003795720 0.000211302 0.001431171 19 6 0.001710285 0.000612260 -0.003119929 20 6 -0.007733946 -0.003242446 -0.001639064 21 1 -0.005355654 0.001706791 -0.006429424 22 1 0.000006615 0.000229146 -0.000497510 23 1 0.000401359 0.000078910 0.000028160 24 1 -0.000245261 -0.000182232 0.000357050 25 1 -0.000111443 0.000156234 0.001331069 26 8 0.001785233 0.001054693 0.011638671 27 1 -0.002598983 -0.007006633 -0.005937860 28 1 -0.001006540 -0.000445754 -0.002008198 ------------------------------------------------------------------- Cartesian Forces: Max 0.012862948 RMS 0.003058685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023812412 RMS 0.004206364 Search for a local minimum. Step number 4 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.86D-03 DEPred=-7.03D-03 R= 2.64D-01 Trust test= 2.64D-01 RLast= 7.12D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.00237 0.00237 0.00244 0.00325 Eigenvalues --- 0.00961 0.01450 0.01759 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01766 0.02075 Eigenvalues --- 0.03214 0.03654 0.04454 0.04634 0.04768 Eigenvalues --- 0.05194 0.05282 0.05354 0.05426 0.05537 Eigenvalues --- 0.05920 0.08027 0.08620 0.12427 0.15300 Eigenvalues --- 0.15939 0.15996 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16065 Eigenvalues --- 0.16168 0.16891 0.17368 0.19661 0.21092 Eigenvalues --- 0.21992 0.22000 0.23024 0.23523 0.25779 Eigenvalues --- 0.27970 0.28501 0.28519 0.28607 0.31453 Eigenvalues --- 0.34346 0.34523 0.34715 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34945 Eigenvalues --- 0.37840 0.38253 0.38322 0.41153 0.41749 Eigenvalues --- 0.41779 0.41790 0.82736 RFO step: Lambda=-6.41322879D-03 EMin= 2.24013417D-03 Quartic linear search produced a step of -0.36819. Iteration 1 RMS(Cart)= 0.13057611 RMS(Int)= 0.00857776 Iteration 2 RMS(Cart)= 0.01341984 RMS(Int)= 0.00039181 Iteration 3 RMS(Cart)= 0.00024695 RMS(Int)= 0.00030050 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00030050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90494 0.00927 0.01859 -0.01973 -0.00114 2.90380 R2 2.87772 0.01409 0.00984 0.01930 0.02914 2.90686 R3 2.73077 -0.00743 -0.00190 -0.02098 -0.02288 2.70789 R4 2.07434 0.00037 -0.00121 0.00560 0.00439 2.07874 R5 2.92425 -0.00103 0.01150 -0.03256 -0.02106 2.90320 R6 2.89758 0.00337 0.01780 -0.03111 -0.01330 2.88428 R7 2.07524 -0.00292 -0.00024 -0.00216 -0.00240 2.07284 R8 2.90062 -0.00061 0.00777 -0.02280 -0.01503 2.88559 R9 2.07298 0.00084 0.00034 0.00221 0.00255 2.07553 R10 2.07074 0.00142 -0.00119 0.00736 0.00616 2.07690 R11 2.06907 0.00068 0.00029 0.00174 0.00203 2.07109 R12 2.06903 0.00034 -0.00277 0.00913 0.00636 2.07539 R13 2.07177 0.00058 0.00018 0.00203 0.00222 2.07399 R14 2.06597 0.00047 -0.00264 0.00954 0.00690 2.07287 R15 2.07528 0.00043 -0.00140 0.00651 0.00511 2.08039 R16 2.07761 -0.00334 -0.00665 0.00264 -0.00400 2.07360 R17 2.65820 -0.00240 -0.00488 0.00605 0.00118 2.65938 R18 2.64056 0.00645 0.00006 0.00960 0.00969 2.65025 R19 2.64012 -0.00351 -0.00535 0.00124 -0.00414 2.63599 R20 2.05321 -0.00085 -0.00035 -0.00159 -0.00194 2.05127 R21 2.65275 -0.00690 -0.00825 0.00180 -0.00648 2.64627 R22 2.05510 -0.00034 -0.00076 0.00072 -0.00003 2.05507 R23 2.64383 -0.00661 -0.00661 -0.00218 -0.00879 2.63504 R24 2.05478 -0.00039 -0.00068 0.00042 -0.00026 2.05452 R25 2.64828 -0.00241 -0.00526 0.00510 -0.00013 2.64814 R26 2.05525 -0.00036 -0.00075 0.00073 -0.00002 2.05523 R27 2.06359 -0.00733 -0.00621 -0.00472 -0.01092 2.05267 R28 1.84930 -0.00867 -0.01472 0.01024 -0.00448 1.84482 A1 1.97112 0.02381 0.03463 0.02964 0.06411 2.03523 A2 1.99741 -0.01262 -0.00381 -0.06354 -0.06774 1.92967 A3 1.86322 -0.00304 0.00190 -0.01052 -0.01036 1.85286 A4 1.92629 -0.00737 -0.01709 0.01969 0.00419 1.93048 A5 1.88922 -0.00614 -0.02039 0.02568 0.00535 1.89457 A6 1.80471 0.00373 0.00018 0.00004 -0.00017 1.80454 A7 1.90894 0.00127 -0.00816 0.02803 0.01990 1.92884 A8 1.95341 0.00207 0.01195 -0.00308 0.00908 1.96249 A9 1.86245 -0.00024 -0.00304 0.00523 0.00227 1.86472 A10 1.97767 -0.00346 -0.00448 -0.01957 -0.02427 1.95340 A11 1.86758 0.00000 0.00133 -0.00155 -0.00043 1.86715 A12 1.88806 0.00043 0.00210 -0.00824 -0.00625 1.88180 A13 2.00332 0.00062 0.01334 -0.02691 -0.01362 1.98970 A14 1.88341 -0.00016 -0.00406 0.00940 0.00530 1.88871 A15 1.90650 -0.00046 -0.00353 0.00361 0.00007 1.90658 A16 1.89180 0.00012 -0.00945 0.02836 0.01890 1.91070 A17 1.92002 -0.00014 -0.00375 0.00654 0.00277 1.92279 A18 1.85240 -0.00002 0.00718 -0.02060 -0.01339 1.83901 A19 1.91860 0.00181 0.00202 0.00316 0.00517 1.92377 A20 1.96145 -0.00028 0.00111 -0.00146 -0.00035 1.96110 A21 1.93903 0.00018 -0.00166 0.00680 0.00512 1.94416 A22 1.87585 -0.00070 -0.00205 0.00155 -0.00050 1.87535 A23 1.88107 -0.00081 -0.00001 -0.00380 -0.00383 1.87724 A24 1.88491 -0.00029 0.00052 -0.00667 -0.00615 1.87876 A25 1.93145 0.00179 0.00024 0.00444 0.00469 1.93614 A26 1.95157 -0.00032 0.00074 -0.00344 -0.00268 1.94889 A27 1.93668 0.00188 0.01321 -0.01098 0.00226 1.93894 A28 1.86374 -0.00106 -0.00099 -0.00366 -0.00465 1.85909 A29 1.89271 -0.00196 -0.00714 0.00446 -0.00266 1.89005 A30 1.88498 -0.00055 -0.00717 0.00984 0.00271 1.88769 A31 2.07855 -0.01289 -0.02091 -0.00073 -0.02183 2.05672 A32 2.12522 0.02151 0.02827 0.01570 0.04379 2.16901 A33 2.07820 -0.00859 -0.00713 -0.01357 -0.02087 2.05733 A34 2.10365 0.00458 0.00539 0.00592 0.01127 2.11493 A35 2.08301 -0.00329 -0.00234 -0.00809 -0.01041 2.07259 A36 2.09632 -0.00129 -0.00301 0.00220 -0.00079 2.09553 A37 2.09592 0.00138 -0.00044 0.00384 0.00332 2.09923 A38 2.08992 -0.00037 0.00049 -0.00152 -0.00099 2.08893 A39 2.09735 -0.00101 -0.00005 -0.00231 -0.00233 2.09502 A40 2.08645 -0.00084 -0.00124 -0.00368 -0.00501 2.08145 A41 2.09960 0.00029 0.00047 0.00183 0.00229 2.10189 A42 2.09710 0.00056 0.00077 0.00196 0.00273 2.09983 A43 2.09732 0.00125 0.00193 0.00013 0.00205 2.09937 A44 2.09848 -0.00102 -0.00144 -0.00020 -0.00165 2.09683 A45 2.08739 -0.00023 -0.00050 0.00009 -0.00042 2.08697 A46 2.10457 0.00223 0.00151 0.00802 0.00945 2.11402 A47 2.09395 0.00319 0.00488 0.00376 0.00850 2.10245 A48 2.08432 -0.00541 -0.00640 -0.01108 -0.01761 2.06671 A49 1.88716 -0.00152 -0.00796 0.01534 0.00737 1.89454 D1 2.81291 0.00329 0.04740 0.09664 0.14433 2.95724 D2 -1.26382 0.00125 0.04396 0.09015 0.13456 -1.12925 D3 0.79846 0.00279 0.05137 0.08167 0.13345 0.93191 D4 -1.24659 0.00313 0.05142 0.09497 0.14546 -1.10113 D5 0.95987 0.00110 0.04798 0.08848 0.13570 1.09557 D6 3.02215 0.00263 0.05539 0.08001 0.13459 -3.12645 D7 0.73870 -0.00092 0.05081 0.05479 0.10596 0.84466 D8 2.94517 -0.00295 0.04737 0.04830 0.09619 3.04136 D9 -1.27574 -0.00142 0.05478 0.03983 0.09508 -1.18066 D10 2.93580 -0.00453 0.06565 -0.12732 -0.06195 2.87385 D11 -0.25904 -0.00426 0.07144 -0.09708 -0.02562 -0.28466 D12 0.67520 -0.00074 0.05701 -0.08190 -0.02577 0.64943 D13 -2.51965 -0.00048 0.06280 -0.05167 0.01056 -2.50909 D14 -1.28833 0.00192 0.07447 -0.10583 -0.03064 -1.31898 D15 1.80001 0.00219 0.08026 -0.07559 0.00569 1.80569 D16 -0.65645 -0.01005 0.04799 -0.32487 -0.27701 -0.93346 D17 1.58996 0.00579 0.07746 -0.31993 -0.24221 1.34776 D18 -2.67598 -0.00260 0.04744 -0.28155 -0.23424 -2.91022 D19 -3.02657 -0.00002 0.00695 -0.01943 -0.01257 -3.03915 D20 -0.91542 0.00043 0.00045 0.00618 0.00653 -0.90889 D21 1.09113 0.00007 0.00492 -0.01122 -0.00640 1.08473 D22 1.06405 -0.00118 0.00088 -0.02279 -0.02180 1.04224 D23 -3.10798 -0.00073 -0.00562 0.00282 -0.00270 -3.11069 D24 -1.10143 -0.00108 -0.00114 -0.01457 -0.01563 -1.11706 D25 -1.01541 0.00034 0.00006 0.00000 0.00007 -1.01534 D26 1.09575 0.00078 -0.00645 0.02561 0.01917 1.11492 D27 3.10230 0.00043 -0.00197 0.00821 0.00624 3.10854 D28 3.04671 0.00006 0.01163 -0.03491 -0.02331 3.02340 D29 -1.16113 -0.00030 0.01102 -0.03881 -0.02780 -1.18893 D30 0.94467 0.00009 0.01164 -0.03621 -0.02461 0.92007 D31 -1.06791 0.00070 0.00659 -0.01509 -0.00856 -1.07647 D32 1.00744 0.00035 0.00598 -0.01898 -0.01305 0.99439 D33 3.11324 0.00073 0.00660 -0.01638 -0.00986 3.10338 D34 0.99974 -0.00112 0.00692 -0.03441 -0.02740 0.97234 D35 3.07509 -0.00147 0.00631 -0.03830 -0.03189 3.04320 D36 -1.10229 -0.00109 0.00692 -0.03571 -0.02870 -1.13099 D37 3.09295 0.00012 0.00155 -0.00973 -0.00816 3.08479 D38 -1.10183 0.00028 0.00107 -0.00657 -0.00549 -1.10732 D39 1.01237 -0.00015 0.00132 -0.01133 -0.01000 1.00237 D40 0.98640 -0.00018 0.00514 -0.02484 -0.01972 0.96668 D41 3.07481 -0.00002 0.00465 -0.02168 -0.01705 3.05776 D42 -1.09418 -0.00045 0.00490 -0.02644 -0.02156 -1.11574 D43 -1.03194 -0.00014 0.00381 -0.01976 -0.01593 -1.04788 D44 1.05647 0.00002 0.00332 -0.01660 -0.01327 1.04320 D45 -3.11252 -0.00042 0.00358 -0.02135 -0.01777 -3.13029 D46 3.11326 0.00049 0.00547 -0.00227 0.00269 3.11595 D47 -0.05032 0.00054 0.00763 -0.00062 0.00658 -0.04375 D48 0.02347 -0.00070 -0.00098 -0.03258 -0.03329 -0.00982 D49 -3.14012 -0.00065 0.00118 -0.03093 -0.02940 3.11367 D50 -3.10945 0.00033 -0.00385 -0.00571 -0.00990 -3.11935 D51 0.00404 0.00076 -0.00420 0.02331 0.01904 0.02308 D52 -0.02110 0.00047 0.00168 0.02490 0.02641 0.00531 D53 3.09239 0.00089 0.00133 0.05392 0.05535 -3.13544 D54 -0.00906 0.00036 -0.00030 0.01718 0.01693 0.00787 D55 3.13433 0.00019 -0.00029 0.01246 0.01225 -3.13661 D56 -3.12850 0.00033 -0.00248 0.01565 0.01311 -3.11539 D57 0.01489 0.00016 -0.00248 0.01093 0.00844 0.02333 D58 -0.00792 0.00005 0.00079 0.00590 0.00680 -0.00112 D59 -3.14117 -0.00020 0.00081 -0.00884 -0.00795 3.13406 D60 3.13187 0.00023 0.00078 0.01064 0.01149 -3.13982 D61 -0.00138 -0.00003 0.00081 -0.00410 -0.00326 -0.00464 D62 0.01029 -0.00032 -0.00013 -0.01355 -0.01362 -0.00334 D63 -3.12811 -0.00037 0.00031 -0.02332 -0.02305 3.13203 D64 -3.13964 -0.00007 -0.00016 0.00117 0.00111 -3.13853 D65 0.00515 -0.00012 0.00028 -0.00860 -0.00831 -0.00316 D66 0.00437 0.00011 -0.00107 -0.00192 -0.00319 0.00118 D67 -3.10928 -0.00044 -0.00091 -0.03102 -0.03196 -3.14124 D68 -3.14040 0.00016 -0.00151 0.00779 0.00618 -3.13422 D69 0.02914 -0.00039 -0.00135 -0.02131 -0.02259 0.00654 Item Value Threshold Converged? Maximum Force 0.023812 0.000450 NO RMS Force 0.004206 0.000300 NO Maximum Displacement 0.398941 0.001800 NO RMS Displacement 0.132385 0.001200 NO Predicted change in Energy=-5.811699D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.150930 0.033585 0.128132 2 6 0 -0.017779 0.177008 1.652242 3 6 0 1.436163 -0.056733 2.090023 4 6 0 1.633950 -0.073169 3.604056 5 1 0 2.678036 -0.300943 3.847294 6 1 0 1.390847 0.892269 4.067719 7 1 0 1.008328 -0.838309 4.081218 8 1 0 1.772846 -1.012489 1.666357 9 1 0 2.079580 0.707618 1.632103 10 6 0 -0.558895 1.510205 2.161511 11 1 0 -0.562652 1.538470 3.258058 12 1 0 0.063433 2.355162 1.828754 13 1 0 -1.583953 1.680882 1.809088 14 1 0 -0.619821 -0.622869 2.100500 15 6 0 -1.580733 -0.009909 -0.437519 16 6 0 -1.746821 0.190960 -1.820454 17 6 0 -3.009024 0.135832 -2.411692 18 6 0 -4.144265 -0.113402 -1.630619 19 6 0 -3.997719 -0.306773 -0.257486 20 6 0 -2.727299 -0.255885 0.331739 21 1 0 -2.648229 -0.411134 1.403900 22 1 0 -4.870654 -0.492469 0.364067 23 1 0 -5.130006 -0.149968 -2.087776 24 1 0 -3.108903 0.290128 -3.483543 25 1 0 -0.872060 0.408511 -2.425222 26 8 0 0.626096 1.034286 -0.541331 27 1 0 0.372571 1.909779 -0.191651 28 1 0 0.358940 -0.904427 -0.136838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536623 0.000000 3 C 2.525082 1.536305 0.000000 4 C 3.908867 2.569120 1.526986 0.000000 5 H 4.684776 3.509146 2.165615 1.095975 0.000000 6 H 4.316800 2.886236 2.194069 1.098249 1.768953 7 H 4.210816 2.825543 2.181459 1.097509 1.769578 8 H 2.676064 2.149754 1.098325 2.157845 2.466202 9 H 2.773341 2.163531 1.099049 2.167214 2.506475 10 C 2.545874 1.526295 2.537846 3.065384 4.074290 11 H 3.497232 2.174652 2.811448 2.746298 3.772624 12 H 2.885790 2.186803 2.787452 3.393377 4.238578 13 H 2.755496 2.176956 3.495616 4.080870 5.123130 14 H 2.130969 1.096902 2.132531 2.764478 3.745769 15 C 1.538243 2.616269 3.936029 5.164545 6.048259 16 C 2.523613 3.879355 5.048224 6.397241 7.207267 17 C 3.824900 5.046266 6.329471 7.601981 8.468077 18 C 4.365952 5.281041 6.707277 7.796872 8.751371 19 C 3.881022 4.440836 5.924558 6.832406 7.836769 20 C 2.600563 3.045099 4.523897 5.455451 6.448163 21 H 2.839342 2.706816 4.156756 4.826174 5.861007 22 H 4.754807 5.065372 6.553223 7.278957 8.315784 23 H 5.452994 6.342674 7.783140 8.840473 9.808842 24 H 4.675427 5.995342 7.200179 8.535848 9.358376 25 H 2.679592 4.172421 5.092326 6.547083 7.242303 26 O 1.432953 2.441570 2.961513 4.407547 5.025269 27 H 1.973935 2.560236 3.194438 4.464365 5.149324 28 H 1.100019 2.124200 2.614938 4.038679 4.649269 6 7 8 9 10 6 H 0.000000 7 H 1.772400 0.000000 8 H 3.088781 2.538973 0.000000 9 H 2.537849 3.087983 1.747577 0.000000 10 C 2.795884 3.414233 3.470761 2.808197 0.000000 11 H 2.211173 2.965577 3.807290 3.211765 1.096918 12 H 2.985808 4.020532 3.780151 2.611115 1.100895 13 H 3.817429 4.269523 4.306126 3.794738 1.097304 14 H 3.195056 2.573039 2.462751 3.045711 2.134816 15 C 5.471872 5.273374 4.083865 4.265685 3.179600 16 C 6.708754 6.593935 5.098450 5.179616 4.359773 17 C 7.868534 7.697139 6.388693 6.524807 5.367142 18 C 8.007490 7.726564 6.833053 7.075003 5.465458 19 C 7.012970 6.645856 6.123612 6.444617 4.580226 20 C 5.677582 5.324728 4.754468 5.072019 3.342023 21 H 5.010881 4.552024 4.469498 4.863729 2.937828 22 H 7.405467 6.964141 6.789880 7.166162 5.082595 23 H 9.027619 8.729803 7.904861 8.157885 6.458148 24 H 8.810896 8.686229 7.214552 7.298252 6.313301 25 H 6.892971 6.886522 5.075015 5.026283 4.727570 26 O 4.674223 5.002068 3.221523 2.634985 2.989324 27 H 4.496048 5.119921 3.735320 2.772210 2.562160 28 H 4.687350 4.268264 2.293974 2.947616 3.457641 11 12 13 14 15 11 H 0.000000 12 H 1.761215 0.000000 13 H 1.778441 1.780146 0.000000 14 H 2.452467 3.067466 2.514307 0.000000 15 C 4.134157 3.665083 2.811765 2.782195 0.000000 16 C 5.386031 4.612755 3.926827 4.160087 1.407282 17 C 6.332313 5.687424 4.715187 5.161762 2.441027 18 C 6.281385 5.980450 4.648251 5.157762 2.829468 19 C 5.250110 5.285002 3.748035 4.131611 2.441794 20 C 4.058172 4.104486 2.690886 2.775726 1.402453 21 H 3.404187 3.896922 2.381889 2.155115 2.165953 22 H 5.573041 5.882135 4.196897 4.593668 3.420377 23 H 7.231148 6.970415 5.577818 6.173092 3.916670 24 H 7.313750 6.522927 5.680811 6.181474 3.421051 25 H 5.802776 4.770839 4.478292 4.648605 2.151338 26 O 4.012815 2.771030 3.290421 3.358236 2.443607 27 H 3.593468 2.091882 2.807728 3.557120 2.749736 28 H 4.282802 3.817826 3.774292 2.458237 2.157060 16 17 18 19 20 16 C 0.000000 17 C 1.394904 0.000000 18 C 2.424131 1.400344 0.000000 19 C 2.785166 2.411227 1.394404 0.000000 20 C 2.406853 2.785538 2.424653 1.401335 0.000000 21 H 3.401693 3.871445 3.396333 2.142946 1.086225 22 H 3.872666 3.400774 2.156410 1.087578 2.156614 23 H 3.410812 2.164525 1.087206 2.157921 3.411491 24 H 2.151968 1.087497 2.160587 3.399077 3.873000 25 H 1.085485 2.154333 3.407508 3.870459 3.388830 26 O 2.824551 4.185638 5.025940 4.822724 3.697574 27 H 3.177917 4.417086 5.154192 4.900701 3.817491 28 H 2.910097 4.195269 4.809985 4.399116 3.188267 21 22 23 24 25 21 H 0.000000 22 H 2.455004 0.000000 23 H 4.291763 2.489197 0.000000 24 H 4.958940 4.303525 2.495337 0.000000 25 H 4.299857 4.957887 4.307653 2.477403 0.000000 26 O 4.073618 5.776243 6.076731 4.812546 2.486988 27 H 4.130091 5.794051 6.173832 5.057715 2.965088 28 H 3.414715 5.269656 5.874002 4.965212 2.911334 26 27 28 26 O 0.000000 27 H 0.976236 0.000000 28 H 1.998399 2.814772 0.000000 Stoichiometry C11H16O Framework group C1[X(C11H16O)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.483678 0.733353 -0.351729 2 6 0 1.610261 -0.280581 -0.098824 3 6 0 2.967366 0.307852 -0.513849 4 6 0 4.126074 -0.683055 -0.429085 5 1 0 5.049639 -0.217989 -0.792272 6 1 0 4.310699 -1.023151 0.598728 7 1 0 3.938562 -1.571890 -1.044988 8 1 0 2.879394 0.681224 -1.543010 9 1 0 3.180896 1.193989 0.100217 10 6 0 1.625340 -0.787820 1.340641 11 1 0 2.357879 -1.594897 1.464108 12 1 0 1.911544 0.005595 2.048136 13 1 0 0.639593 -1.169384 1.635239 14 1 0 1.418918 -1.138463 -0.755040 15 6 0 -0.956756 0.208829 -0.224391 16 6 0 -1.993839 1.154467 -0.121098 17 6 0 -3.327859 0.756459 -0.033124 18 6 0 -3.660515 -0.603795 -0.036711 19 6 0 -2.644047 -1.553723 -0.130478 20 6 0 -1.305525 -1.149565 -0.224060 21 1 0 -0.538291 -1.915107 -0.296050 22 1 0 -2.885484 -2.614152 -0.125561 23 1 0 -4.698911 -0.916925 0.038777 24 1 0 -4.110358 1.508009 0.041145 25 1 0 -1.738019 2.209015 -0.093482 26 8 0 0.668010 1.902401 0.456170 27 1 0 0.763565 1.624614 1.387160 28 1 0 0.631227 1.105778 -1.376215 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1343810 0.4895172 0.4334244 Standard basis: 6-31G(d) (6D, 7F) There are 212 symmetry adapted cartesian basis functions of A symmetry. There are 212 symmetry adapted basis functions of A symmetry. 212 basis functions, 400 primitive gaussians, 212 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 695.7148748249 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 212 RedAO= T EigKep= 4.62D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Initial guess from the checkpoint file: "/scratch/webmo-13362/385173/Gau-23057.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999351 -0.035483 0.001533 0.006016 Ang= -4.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -504.023616549 A.U. after 12 cycles NFock= 12 Conv=0.96D-08 -V/T= 2.0098 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 0.000127249 0.001950566 -0.001475960 2 6 -0.001598586 -0.002860773 0.002175118 3 6 0.001969964 0.000682148 -0.002811674 4 6 0.002360644 -0.000060688 0.002547294 5 1 -0.000145951 0.000128468 0.001046566 6 1 0.001089890 -0.001778562 -0.000830063 7 1 -0.000095108 0.000048645 0.000100866 8 1 0.000488172 -0.000945102 0.000974344 9 1 -0.001154833 -0.000176859 0.000682871 10 6 -0.003603564 0.005566430 0.002280649 11 1 -0.001449442 0.000879888 -0.002266815 12 1 -0.000720734 -0.000695559 0.000497194 13 1 0.001890339 0.001575086 0.001958642 14 1 -0.001211640 -0.001720612 0.001110582 15 6 -0.000031255 0.001465970 -0.001533462 16 6 -0.001093130 0.000030078 0.001489553 17 6 -0.000779325 -0.000343035 0.001855783 18 6 0.002312960 0.000451054 -0.000231242 19 6 0.002353060 0.000341608 -0.000195986 20 6 -0.000769282 -0.001590923 -0.000645283 21 1 0.000390576 -0.000522722 -0.000399763 22 1 0.000456975 -0.000058244 -0.000080769 23 1 0.000357749 -0.000121158 -0.000035404 24 1 0.000037440 0.000050859 0.000267027 25 1 0.000190140 -0.000302410 0.000183122 26 8 0.003030132 0.003337264 -0.001175744 27 1 -0.001983717 -0.006077791 -0.002907579 28 1 -0.002418724 0.000746375 -0.002579871 ------------------------------------------------------------------- Cartesian Forces: Max 0.006077791 RMS 0.001697628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008599030 RMS 0.001705999 Search for a local minimum. Step number 5 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.06D-03 DEPred=-5.81D-03 R= 6.98D-01 TightC=F SS= 1.41D+00 RLast= 6.13D-01 DXNew= 8.4853D-01 1.8388D+00 Trust test= 6.98D-01 RLast= 6.13D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00237 0.00237 0.00246 0.00318 Eigenvalues --- 0.00978 0.01523 0.01763 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01766 0.02286 Eigenvalues --- 0.03266 0.03700 0.04429 0.04675 0.04775 Eigenvalues --- 0.05264 0.05312 0.05359 0.05472 0.05503 Eigenvalues --- 0.05924 0.08527 0.08898 0.12371 0.15693 Eigenvalues --- 0.15909 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16035 0.16081 Eigenvalues --- 0.16310 0.17073 0.17880 0.18988 0.21636 Eigenvalues --- 0.21990 0.22000 0.22974 0.23613 0.26977 Eigenvalues --- 0.28181 0.28486 0.28507 0.29139 0.30919 Eigenvalues --- 0.34379 0.34525 0.34764 0.34809 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.35315 Eigenvalues --- 0.37224 0.38178 0.38364 0.41196 0.41704 Eigenvalues --- 0.41784 0.41809 0.73358 RFO step: Lambda=-3.13587804D-03 EMin= 2.30281651D-03 Quartic linear search produced a step of -0.06273. Iteration 1 RMS(Cart)= 0.06129885 RMS(Int)= 0.00628056 Iteration 2 RMS(Cart)= 0.00640678 RMS(Int)= 0.00013826 Iteration 3 RMS(Cart)= 0.00012827 RMS(Int)= 0.00003997 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00003997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90380 0.00728 0.00007 0.02472 0.02479 2.92859 R2 2.90686 -0.00342 -0.00183 -0.00731 -0.00914 2.89772 R3 2.70789 0.00056 0.00144 -0.00004 0.00140 2.70929 R4 2.07874 -0.00114 -0.00028 -0.00300 -0.00327 2.07546 R5 2.90320 0.00508 0.00132 0.01549 0.01681 2.92001 R6 2.88428 0.00860 0.00083 0.02583 0.02666 2.91094 R7 2.07284 0.00237 0.00015 0.00420 0.00435 2.07720 R8 2.88559 0.00327 0.00094 0.01010 0.01104 2.89662 R9 2.07553 0.00059 -0.00016 0.00159 0.00143 2.07696 R10 2.07690 -0.00108 -0.00039 -0.00246 -0.00284 2.07406 R11 2.07109 0.00007 -0.00013 0.00025 0.00013 2.07122 R12 2.07539 -0.00216 -0.00040 -0.00556 -0.00596 2.06943 R13 2.07399 0.00006 -0.00014 0.00019 0.00005 2.07404 R14 2.07287 -0.00224 -0.00043 -0.00587 -0.00630 2.06657 R15 2.08039 -0.00110 -0.00032 -0.00295 -0.00327 2.07712 R16 2.07360 -0.00215 0.00025 -0.00459 -0.00434 2.06926 R17 2.65938 -0.00271 -0.00007 -0.00645 -0.00652 2.65286 R18 2.65025 -0.00210 -0.00061 -0.00268 -0.00328 2.64697 R19 2.63599 -0.00195 0.00026 -0.00469 -0.00443 2.63156 R20 2.05127 -0.00001 0.00012 -0.00022 -0.00010 2.05117 R21 2.64627 -0.00269 0.00041 -0.00704 -0.00663 2.63963 R22 2.05507 -0.00026 0.00000 -0.00072 -0.00071 2.05436 R23 2.63504 -0.00090 0.00055 -0.00314 -0.00259 2.63245 R24 2.05452 -0.00031 0.00002 -0.00085 -0.00083 2.05369 R25 2.64814 -0.00303 0.00001 -0.00678 -0.00677 2.64137 R26 2.05523 -0.00040 0.00000 -0.00110 -0.00110 2.05413 R27 2.05267 -0.00029 0.00069 -0.00205 -0.00136 2.05130 R28 1.84482 -0.00597 0.00028 -0.01543 -0.01514 1.82967 A1 2.03523 -0.00140 -0.00402 -0.00712 -0.01104 2.02419 A2 1.92967 0.00369 0.00425 0.01837 0.02252 1.95218 A3 1.85286 0.00171 0.00065 0.01757 0.01818 1.87105 A4 1.93048 -0.00118 -0.00026 -0.01358 -0.01386 1.91661 A5 1.89457 -0.00147 -0.00034 -0.01089 -0.01119 1.88338 A6 1.80454 -0.00138 0.00001 -0.00337 -0.00369 1.80085 A7 1.92884 -0.00226 -0.00125 -0.00940 -0.01063 1.91821 A8 1.96249 0.00066 -0.00057 -0.00460 -0.00514 1.95735 A9 1.86472 0.00036 -0.00014 0.00285 0.00270 1.86742 A10 1.95340 0.00160 0.00152 0.01317 0.01467 1.96807 A11 1.86715 -0.00002 0.00003 0.00270 0.00274 1.86989 A12 1.88180 -0.00037 0.00039 -0.00468 -0.00432 1.87748 A13 1.98970 0.00467 0.00085 0.01671 0.01759 2.00730 A14 1.88871 -0.00073 -0.00033 0.00013 -0.00013 1.88858 A15 1.90658 -0.00177 0.00000 -0.00686 -0.00686 1.89972 A16 1.91070 -0.00250 -0.00119 -0.01428 -0.01548 1.89522 A17 1.92279 -0.00104 -0.00017 -0.00344 -0.00362 1.91917 A18 1.83901 0.00109 0.00084 0.00708 0.00788 1.84689 A19 1.92377 0.00145 -0.00032 0.00963 0.00931 1.93307 A20 1.96110 -0.00006 0.00002 -0.00270 -0.00267 1.95843 A21 1.94416 -0.00012 -0.00032 -0.00106 -0.00139 1.94277 A22 1.87535 -0.00085 0.00003 -0.00462 -0.00458 1.87078 A23 1.87724 -0.00054 0.00024 -0.00098 -0.00074 1.87649 A24 1.87876 0.00004 0.00039 -0.00057 -0.00019 1.87857 A25 1.93614 0.00142 -0.00029 0.00918 0.00887 1.94502 A26 1.94889 -0.00045 0.00017 -0.00094 -0.00077 1.94812 A27 1.93894 0.00284 -0.00014 0.00829 0.00814 1.94708 A28 1.85909 -0.00055 0.00029 -0.00097 -0.00069 1.85840 A29 1.89005 -0.00230 0.00017 -0.01361 -0.01346 1.87659 A30 1.88769 -0.00124 -0.00017 -0.00304 -0.00321 1.88448 A31 2.05672 0.00020 0.00137 -0.00022 0.00115 2.05787 A32 2.16901 -0.00139 -0.00275 -0.00273 -0.00548 2.16353 A33 2.05733 0.00118 0.00131 0.00288 0.00420 2.06154 A34 2.11493 -0.00039 -0.00071 -0.00096 -0.00167 2.11325 A35 2.07259 -0.00009 0.00065 -0.00164 -0.00099 2.07160 A36 2.09553 0.00048 0.00005 0.00271 0.00275 2.09828 A37 2.09923 -0.00033 -0.00021 -0.00077 -0.00097 2.09826 A38 2.08893 0.00014 0.00006 0.00053 0.00059 2.08952 A39 2.09502 0.00019 0.00015 0.00024 0.00039 2.09541 A40 2.08145 0.00031 0.00031 0.00139 0.00171 2.08315 A41 2.10189 -0.00032 -0.00014 -0.00166 -0.00181 2.10009 A42 2.09983 0.00001 -0.00017 0.00028 0.00011 2.09994 A43 2.09937 0.00008 -0.00013 0.00053 0.00040 2.09977 A44 2.09683 0.00017 0.00010 0.00052 0.00063 2.09746 A45 2.08697 -0.00025 0.00003 -0.00105 -0.00102 2.08595 A46 2.11402 -0.00085 -0.00059 -0.00308 -0.00367 2.11036 A47 2.10245 0.00007 -0.00053 0.00049 -0.00004 2.10241 A48 2.06671 0.00078 0.00110 0.00259 0.00370 2.07040 A49 1.89454 -0.00401 -0.00046 -0.02225 -0.02272 1.87182 D1 2.95724 -0.00172 -0.00905 0.02715 0.01806 2.97529 D2 -1.12925 -0.00087 -0.00844 0.03373 0.02527 -1.10398 D3 0.93191 -0.00073 -0.00837 0.02722 0.01881 0.95073 D4 -1.10113 -0.00120 -0.00913 0.01880 0.00959 -1.09154 D5 1.09557 -0.00035 -0.00851 0.02538 0.01681 1.11238 D6 -3.12645 -0.00020 -0.00844 0.01887 0.01035 -3.11610 D7 0.84466 -0.00023 -0.00665 0.03241 0.02585 0.87052 D8 3.04136 0.00062 -0.00603 0.03898 0.03307 3.07443 D9 -1.18066 0.00077 -0.00596 0.03248 0.02661 -1.15405 D10 2.87385 0.00013 0.00389 -0.08631 -0.08241 2.79144 D11 -0.28466 -0.00049 0.00161 -0.09124 -0.08962 -0.37428 D12 0.64943 -0.00278 0.00162 -0.09362 -0.09199 0.55744 D13 -2.50909 -0.00340 -0.00066 -0.09854 -0.09920 -2.60829 D14 -1.31898 0.00029 0.00192 -0.07655 -0.07465 -1.39362 D15 1.80569 -0.00033 -0.00036 -0.08147 -0.08186 1.72384 D16 -0.93346 -0.00086 0.01738 -0.24093 -0.22353 -1.15699 D17 1.34776 -0.00069 0.01519 -0.24657 -0.23147 1.11628 D18 -2.91022 -0.00367 0.01469 -0.26709 -0.25233 3.12064 D19 -3.03915 0.00094 0.00079 0.00691 0.00767 -3.03147 D20 -0.90889 0.00032 -0.00041 -0.00016 -0.00056 -0.90945 D21 1.08473 0.00030 0.00040 0.00470 0.00510 1.08983 D22 1.04224 0.00060 0.00137 0.01026 0.01163 1.05388 D23 -3.11069 -0.00002 0.00017 0.00319 0.00340 -3.10729 D24 -1.11706 -0.00003 0.00098 0.00805 0.00906 -1.10800 D25 -1.01534 0.00018 0.00000 0.00692 0.00688 -1.00846 D26 1.11492 -0.00044 -0.00120 -0.00015 -0.00136 1.11356 D27 3.10854 -0.00046 -0.00039 0.00471 0.00430 3.11285 D28 3.02340 0.00043 0.00146 -0.01284 -0.01136 3.01203 D29 -1.18893 0.00039 0.00174 -0.00860 -0.00684 -1.19577 D30 0.92007 0.00046 0.00154 -0.00737 -0.00582 0.91425 D31 -1.07647 -0.00082 0.00054 -0.01862 -0.01808 -1.09455 D32 0.99439 -0.00086 0.00082 -0.01438 -0.01356 0.98083 D33 3.10338 -0.00078 0.00062 -0.01316 -0.01254 3.09085 D34 0.97234 -0.00016 0.00172 -0.01072 -0.00901 0.96333 D35 3.04320 -0.00020 0.00200 -0.00648 -0.00449 3.03871 D36 -1.13099 -0.00012 0.00180 -0.00525 -0.00347 -1.13446 D37 3.08479 0.00001 0.00051 -0.01241 -0.01193 3.07286 D38 -1.10732 -0.00011 0.00034 -0.01344 -0.01313 -1.12045 D39 1.00237 -0.00018 0.00063 -0.01683 -0.01623 0.98614 D40 0.96668 -0.00040 0.00124 -0.01351 -0.01223 0.95445 D41 3.05776 -0.00052 0.00107 -0.01454 -0.01344 3.04432 D42 -1.11574 -0.00060 0.00135 -0.01793 -0.01654 -1.13227 D43 -1.04788 0.00030 0.00100 -0.01189 -0.01090 -1.05877 D44 1.04320 0.00018 0.00083 -0.01292 -0.01210 1.03110 D45 -3.13029 0.00010 0.00112 -0.01631 -0.01520 3.13769 D46 3.11595 -0.00025 -0.00017 -0.00617 -0.00631 3.10964 D47 -0.04375 -0.00023 -0.00041 0.00096 0.00056 -0.04318 D48 -0.00982 0.00036 0.00209 -0.00151 0.00056 -0.00926 D49 3.11367 0.00038 0.00184 0.00562 0.00744 3.12110 D50 -3.11935 0.00037 0.00062 0.00738 0.00802 -3.11133 D51 0.02308 0.00004 -0.00119 0.01474 0.01355 0.03663 D52 0.00531 -0.00026 -0.00166 0.00242 0.00077 0.00608 D53 -3.13544 -0.00059 -0.00347 0.00978 0.00630 -3.12914 D54 0.00787 -0.00021 -0.00106 -0.00121 -0.00227 0.00559 D55 -3.13661 -0.00011 -0.00077 0.00134 0.00057 -3.13604 D56 -3.11539 -0.00023 -0.00082 -0.00839 -0.00921 -3.12460 D57 0.02333 -0.00012 -0.00053 -0.00583 -0.00637 0.01696 D58 -0.00112 -0.00004 -0.00043 0.00301 0.00258 0.00146 D59 3.13406 0.00018 0.00050 0.00446 0.00496 3.13902 D60 -3.13982 -0.00015 -0.00072 0.00045 -0.00027 -3.14010 D61 -0.00464 0.00008 0.00020 0.00190 0.00210 -0.00253 D62 -0.00334 0.00013 0.00085 -0.00211 -0.00126 -0.00460 D63 3.13203 0.00027 0.00145 -0.00116 0.00029 3.13232 D64 -3.13853 -0.00009 -0.00007 -0.00355 -0.00363 3.14103 D65 -0.00316 0.00005 0.00052 -0.00260 -0.00208 -0.00525 D66 0.00118 0.00003 0.00020 -0.00063 -0.00042 0.00076 D67 -3.14124 0.00035 0.00200 -0.00785 -0.00584 3.13610 D68 -3.13422 -0.00011 -0.00039 -0.00158 -0.00196 -3.13618 D69 0.00654 0.00021 0.00142 -0.00879 -0.00739 -0.00084 Item Value Threshold Converged? Maximum Force 0.008599 0.000450 NO RMS Force 0.001706 0.000300 NO Maximum Displacement 0.413573 0.001800 NO RMS Displacement 0.065633 0.001200 NO Predicted change in Energy=-2.041246D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.146704 -0.003279 0.134479 2 6 0 -0.026825 0.176671 1.669064 3 6 0 1.433146 -0.063620 2.114480 4 6 0 1.656214 -0.064423 3.630989 5 1 0 2.697425 -0.309178 3.870327 6 1 0 1.441119 0.910240 4.081539 7 1 0 1.019609 -0.807968 4.127430 8 1 0 1.759988 -1.032630 1.711775 9 1 0 2.076585 0.689313 1.641529 10 6 0 -0.577204 1.536457 2.139071 11 1 0 -0.608026 1.599622 3.230391 12 1 0 0.053378 2.368933 1.796268 13 1 0 -1.593729 1.708382 1.770077 14 1 0 -0.640481 -0.608172 2.133499 15 6 0 -1.572168 -0.020916 -0.430390 16 6 0 -1.740569 0.249818 -1.797537 17 6 0 -3.001480 0.214060 -2.387493 18 6 0 -4.128637 -0.087908 -1.619718 19 6 0 -3.978343 -0.350637 -0.259965 20 6 0 -2.711144 -0.317771 0.328961 21 1 0 -2.626160 -0.521702 1.391744 22 1 0 -4.847446 -0.578597 0.351803 23 1 0 -5.113762 -0.113936 -2.077880 24 1 0 -3.105791 0.422335 -3.449363 25 1 0 -0.866684 0.499919 -2.390783 26 8 0 0.646835 0.954387 -0.578714 27 1 0 0.263210 1.827309 -0.410505 28 1 0 0.328691 -0.960494 -0.118449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549743 0.000000 3 C 2.533766 1.545203 0.000000 4 C 3.934442 2.596131 1.532827 0.000000 5 H 4.705231 3.535978 2.177544 1.096042 0.000000 6 H 4.351434 2.917708 2.194947 1.095094 1.763490 7 H 4.236917 2.847473 2.185643 1.097533 1.769169 8 H 2.680093 2.157993 1.099080 2.152110 2.462015 9 H 2.773788 2.165155 1.097545 2.168589 2.519914 10 C 2.564080 1.540404 2.569506 3.126787 4.138456 11 H 3.516643 2.190965 2.859724 2.838364 3.870277 12 H 2.903268 2.197414 2.814664 3.443328 4.297091 13 H 2.774679 2.193521 3.524285 4.143424 5.186097 14 H 2.146111 1.099205 2.144021 2.795165 3.774597 15 C 1.533406 2.614351 3.938286 5.188366 6.067015 16 C 2.517370 3.867763 5.047236 6.411379 7.220315 17 C 3.815407 5.030470 6.325408 7.615366 8.480071 18 C 4.352030 5.264120 6.699124 7.812489 8.762687 19 C 3.867518 4.428736 5.916467 6.853443 7.850281 20 C 2.590961 3.040710 4.519714 5.481003 6.464825 21 H 2.827928 2.705767 4.148512 4.854076 5.876146 22 H 4.740801 5.054107 6.543552 7.301715 8.329326 23 H 5.438606 6.324632 7.774343 8.855857 9.820077 24 H 4.667041 5.978184 7.196836 8.546638 9.369647 25 H 2.673674 4.158391 5.089616 6.553262 7.249759 26 O 1.433693 2.472078 2.984613 4.447293 5.059197 27 H 1.953481 2.670830 3.364507 4.674696 5.368007 28 H 1.098287 2.148195 2.647674 4.077199 4.684597 6 7 8 9 10 6 H 0.000000 7 H 1.769750 0.000000 8 H 3.080942 2.536538 0.000000 9 H 2.531062 3.088487 1.752215 0.000000 10 C 2.870359 3.464061 3.499323 2.829806 0.000000 11 H 2.323510 3.041442 3.852589 3.249659 1.093581 12 H 3.045665 4.057169 3.806611 2.634091 1.099166 13 H 3.897460 4.326508 4.331739 3.811330 1.095006 14 H 3.230092 2.602225 2.473917 3.050893 2.145569 15 C 5.504948 5.301932 4.088483 4.255663 3.165042 16 C 6.717353 6.621384 5.119945 5.156646 4.301830 17 C 7.878435 7.723855 6.405452 6.499664 5.302417 18 C 8.032610 7.749364 6.831343 7.052985 5.420308 19 C 7.057552 6.666177 6.105842 6.431122 4.569928 20 C 5.729847 5.346698 4.734365 5.065511 3.356838 21 H 5.082147 4.567008 4.427387 4.862588 2.998789 22 H 7.461476 6.980710 6.761202 7.156340 5.089474 23 H 9.052836 8.752473 7.902778 8.135127 6.409900 24 H 8.810615 8.714377 7.240861 7.269490 6.234229 25 H 6.883696 6.910556 5.106770 4.995823 4.655941 26 O 4.727663 5.039112 3.230121 2.654040 3.037010 27 H 4.733597 5.301856 3.863116 2.965503 2.700227 28 H 4.730438 4.304431 2.324550 2.979014 3.485945 11 12 13 14 15 11 H 0.000000 12 H 1.756703 0.000000 13 H 1.765207 1.774817 0.000000 14 H 2.465477 3.075438 2.531241 0.000000 15 C 4.117891 3.648531 2.798748 2.790419 0.000000 16 C 5.327728 4.541402 3.857051 4.171257 1.403833 17 C 6.261711 5.610659 4.636826 5.166213 2.434831 18 C 6.226237 5.932477 4.598166 5.150200 2.820377 19 C 5.229257 5.280050 3.747935 4.115376 2.434633 20 C 4.064210 4.124797 2.725937 2.761945 1.400716 21 H 3.457384 3.962239 2.486429 2.121462 2.163760 22 H 5.568087 5.898516 4.222375 4.568794 3.413251 23 H 7.170472 6.919031 5.524332 6.163621 3.907143 24 H 7.227998 6.425437 5.584157 6.189350 3.415066 25 H 5.733573 4.676657 4.393374 4.663493 2.147585 26 O 4.062055 2.827308 3.332485 3.384505 2.428413 27 H 3.750603 2.281936 2.866584 3.635957 2.604792 28 H 4.318144 3.850588 3.792774 2.476832 2.143217 16 17 18 19 20 16 C 0.000000 17 C 1.392560 0.000000 18 C 2.418377 1.396834 0.000000 19 C 2.780702 2.408219 1.393034 0.000000 20 C 2.405445 2.783211 2.420636 1.397751 0.000000 21 H 3.398681 3.868442 3.393306 2.141450 1.085504 22 H 3.867637 3.397004 2.155077 1.086999 2.152287 23 H 3.404312 2.159901 1.086765 2.156389 3.406905 24 H 2.149912 1.087119 2.157351 3.395746 3.870302 25 H 1.085434 2.153853 3.403002 3.866038 3.386393 26 O 2.771579 4.138837 4.997520 4.816322 3.703821 27 H 2.903010 4.143581 4.941516 4.770417 3.740984 28 H 2.926778 4.197402 4.783617 4.352298 3.139087 21 22 23 24 25 21 H 0.000000 22 H 2.453330 0.000000 23 H 4.288674 2.488009 0.000000 24 H 4.955560 4.299312 2.490080 0.000000 25 H 4.294995 4.952922 4.302603 2.477945 0.000000 26 O 4.095613 5.779535 6.047585 4.754568 2.404346 27 H 4.136957 5.699851 5.954863 4.749609 2.638205 28 H 3.347293 5.211466 5.846051 4.980248 2.953850 26 27 28 26 O 0.000000 27 H 0.968222 0.000000 28 H 1.994951 2.803824 0.000000 Stoichiometry C11H16O Framework group C1[X(C11H16O)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.483023 0.721448 -0.389681 2 6 0 1.610113 -0.295742 -0.078719 3 6 0 2.977123 0.288675 -0.499897 4 6 0 4.159348 -0.680137 -0.384550 5 1 0 5.078035 -0.218938 -0.764836 6 1 0 4.351438 -0.977270 0.651810 7 1 0 3.983851 -1.594597 -0.965534 8 1 0 2.900099 0.624741 -1.543498 9 1 0 3.173905 1.192023 0.091579 10 6 0 1.586532 -0.757435 1.390678 11 1 0 2.298909 -1.568339 1.566391 12 1 0 1.865101 0.056108 2.075304 13 1 0 0.595480 -1.120251 1.682599 14 1 0 1.428051 -1.179071 -0.707077 15 6 0 -0.951555 0.201168 -0.239257 16 6 0 -1.979561 1.144335 -0.083091 17 6 0 -3.310114 0.746863 0.021161 18 6 0 -3.644388 -0.608704 -0.021800 19 6 0 -2.634337 -1.556844 -0.167991 20 6 0 -1.299968 -1.155022 -0.276177 21 1 0 -0.534480 -1.917080 -0.383940 22 1 0 -2.878576 -2.615720 -0.194357 23 1 0 -4.681975 -0.920926 0.061801 24 1 0 -4.089072 1.496389 0.136322 25 1 0 -1.718246 2.196693 -0.033877 26 8 0 0.640036 1.936221 0.355402 27 1 0 0.512918 1.718140 1.290141 28 1 0 0.616981 1.046706 -1.430112 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1183629 0.4903962 0.4340480 Standard basis: 6-31G(d) (6D, 7F) There are 212 symmetry adapted cartesian basis functions of A symmetry. There are 212 symmetry adapted basis functions of A symmetry. 212 basis functions, 400 primitive gaussians, 212 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 695.2881601406 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 212 RedAO= T EigKep= 4.53D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Initial guess from the checkpoint file: "/scratch/webmo-13362/385173/Gau-23057.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.007470 0.002035 -0.001128 Ang= 0.90 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -504.025446206 A.U. after 12 cycles NFock= 12 Conv=0.80D-08 -V/T= 2.0098 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 -0.001708604 0.001091243 -0.000352991 2 6 0.000183578 0.001371335 0.000669222 3 6 -0.000205601 0.000694480 -0.000749766 4 6 -0.000626069 -0.000082609 -0.000050057 5 1 -0.000055180 -0.000122981 -0.000280339 6 1 -0.000160715 0.000365750 0.000083284 7 1 -0.000037077 -0.000012447 0.000101513 8 1 -0.000120115 -0.000004802 -0.000208022 9 1 -0.000420815 -0.000114049 0.000016777 10 6 0.001510371 0.000997310 -0.000536339 11 1 -0.000102106 -0.000588330 0.000536136 12 1 0.000151187 -0.000887889 -0.000646588 13 1 0.000389834 0.000196708 0.000206152 14 1 0.000024081 -0.000853541 -0.000230635 15 6 0.000486048 0.000656135 -0.000055616 16 6 0.000089876 0.000190939 -0.000244316 17 6 -0.001203009 -0.000135497 -0.000310617 18 6 -0.000147798 0.000249033 -0.000994878 19 6 0.000533141 -0.000164014 0.000847885 20 6 -0.000666317 -0.001190891 0.000129130 21 1 0.000336836 -0.000671564 -0.000059907 22 1 -0.000044250 -0.000052947 0.000007734 23 1 -0.000065397 -0.000019650 -0.000001486 24 1 -0.000003988 0.000087599 -0.000031129 25 1 -0.000131397 -0.000539898 0.000085878 26 8 0.004291157 -0.002596905 0.002349522 27 1 -0.001854919 0.002202835 -0.000215499 28 1 -0.000442751 -0.000065356 -0.000065045 ------------------------------------------------------------------- Cartesian Forces: Max 0.004291157 RMS 0.000855680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003639548 RMS 0.000777918 Search for a local minimum. Step number 6 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -1.83D-03 DEPred=-2.04D-03 R= 8.96D-01 TightC=F SS= 1.41D+00 RLast= 4.76D-01 DXNew= 1.4270D+00 1.4274D+00 Trust test= 8.96D-01 RLast= 4.76D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00237 0.00238 0.00246 0.00320 Eigenvalues --- 0.00994 0.01517 0.01758 0.01764 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01766 0.02274 Eigenvalues --- 0.03200 0.03673 0.04430 0.04653 0.04761 Eigenvalues --- 0.05244 0.05278 0.05311 0.05416 0.05460 Eigenvalues --- 0.05991 0.08674 0.08771 0.12454 0.15537 Eigenvalues --- 0.15744 0.15982 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16057 0.16074 Eigenvalues --- 0.16260 0.17247 0.17881 0.20377 0.21988 Eigenvalues --- 0.21999 0.22219 0.23180 0.24334 0.26546 Eigenvalues --- 0.28264 0.28469 0.28600 0.29648 0.31534 Eigenvalues --- 0.34356 0.34517 0.34720 0.34807 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34908 0.35054 Eigenvalues --- 0.38094 0.38231 0.39295 0.41139 0.41695 Eigenvalues --- 0.41788 0.41847 0.73719 RFO step: Lambda=-1.08223818D-03 EMin= 2.29931260D-03 Quartic linear search produced a step of 0.10521. Iteration 1 RMS(Cart)= 0.05939976 RMS(Int)= 0.00299584 Iteration 2 RMS(Cart)= 0.00366826 RMS(Int)= 0.00006837 Iteration 3 RMS(Cart)= 0.00003162 RMS(Int)= 0.00006402 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92859 -0.00094 0.00261 -0.00883 -0.00622 2.92237 R2 2.89772 0.00102 -0.00096 0.00067 -0.00029 2.89743 R3 2.70929 0.00002 0.00015 -0.00166 -0.00151 2.70778 R4 2.07546 -0.00012 -0.00034 0.00020 -0.00015 2.07532 R5 2.92001 -0.00195 0.00177 -0.01160 -0.00983 2.91018 R6 2.91094 -0.00108 0.00280 -0.01063 -0.00783 2.90311 R7 2.07720 0.00050 0.00046 0.00130 0.00175 2.07895 R8 2.89662 -0.00028 0.00116 -0.00430 -0.00314 2.89349 R9 2.07696 0.00005 0.00015 0.00038 0.00053 2.07749 R10 2.07406 -0.00033 -0.00030 -0.00020 -0.00050 2.07356 R11 2.07122 -0.00008 0.00001 -0.00016 -0.00014 2.07107 R12 2.06943 0.00039 -0.00063 0.00223 0.00160 2.07103 R13 2.07404 0.00007 0.00000 0.00037 0.00037 2.07441 R14 2.06657 0.00051 -0.00066 0.00244 0.00178 2.06834 R15 2.07712 -0.00039 -0.00034 -0.00049 -0.00083 2.07629 R16 2.06926 -0.00040 -0.00046 0.00181 0.00136 2.07062 R17 2.65286 0.00075 -0.00069 0.00307 0.00240 2.65526 R18 2.64697 0.00059 -0.00035 0.00176 0.00143 2.64840 R19 2.63156 0.00125 -0.00047 0.00437 0.00391 2.63547 R20 2.05117 -0.00028 -0.00001 -0.00091 -0.00092 2.05025 R21 2.63963 -0.00018 -0.00070 0.00157 0.00086 2.64049 R22 2.05436 0.00005 -0.00008 0.00035 0.00027 2.05463 R23 2.63245 0.00084 -0.00027 0.00350 0.00321 2.63567 R24 2.05369 0.00006 -0.00009 0.00033 0.00024 2.05393 R25 2.64137 -0.00020 -0.00071 0.00068 -0.00003 2.64133 R26 2.05413 0.00005 -0.00012 0.00033 0.00021 2.05434 R27 2.05130 0.00009 -0.00014 0.00205 0.00190 2.05321 R28 1.82967 0.00269 -0.00159 0.01005 0.00846 1.83813 A1 2.02419 0.00041 -0.00116 -0.00655 -0.00769 2.01650 A2 1.95218 -0.00360 0.00237 -0.01357 -0.01122 1.94096 A3 1.87105 0.00080 0.00191 -0.00263 -0.00079 1.87025 A4 1.91661 0.00364 -0.00146 0.02929 0.02786 1.94447 A5 1.88338 -0.00139 -0.00118 -0.00041 -0.00160 1.88179 A6 1.80085 0.00005 -0.00039 -0.00697 -0.00746 1.79339 A7 1.91821 -0.00004 -0.00112 -0.00070 -0.00186 1.91636 A8 1.95735 0.00074 -0.00054 -0.00438 -0.00495 1.95240 A9 1.86742 -0.00034 0.00028 0.00288 0.00317 1.87060 A10 1.96807 -0.00134 0.00154 -0.00669 -0.00517 1.96290 A11 1.86989 0.00019 0.00029 -0.00105 -0.00074 1.86914 A12 1.87748 0.00084 -0.00045 0.01091 0.01047 1.88795 A13 2.00730 -0.00112 0.00185 -0.01001 -0.00815 1.99914 A14 1.88858 0.00019 -0.00001 0.00159 0.00159 1.89017 A15 1.89972 0.00017 -0.00072 0.00015 -0.00056 1.89915 A16 1.89522 0.00049 -0.00163 0.00672 0.00508 1.90030 A17 1.91917 0.00047 -0.00038 0.00446 0.00406 1.92324 A18 1.84689 -0.00014 0.00083 -0.00239 -0.00157 1.84532 A19 1.93307 -0.00039 0.00098 -0.00205 -0.00107 1.93201 A20 1.95843 -0.00008 -0.00028 -0.00077 -0.00105 1.95738 A21 1.94277 0.00018 -0.00015 0.00217 0.00202 1.94479 A22 1.87078 0.00025 -0.00048 0.00168 0.00120 1.87197 A23 1.87649 0.00008 -0.00008 -0.00045 -0.00053 1.87597 A24 1.87857 -0.00002 -0.00002 -0.00055 -0.00057 1.87800 A25 1.94502 -0.00057 0.00093 -0.00133 -0.00040 1.94462 A26 1.94812 -0.00133 -0.00008 -0.00843 -0.00852 1.93960 A27 1.94708 0.00070 0.00086 -0.00275 -0.00191 1.94518 A28 1.85840 0.00100 -0.00007 0.00660 0.00653 1.86493 A29 1.87659 0.00004 -0.00142 0.00243 0.00101 1.87760 A30 1.88448 0.00024 -0.00034 0.00441 0.00406 1.88854 A31 2.05787 0.00242 0.00012 0.01768 0.01759 2.07546 A32 2.16353 -0.00196 -0.00058 -0.01821 -0.01895 2.14458 A33 2.06154 -0.00048 0.00044 -0.00015 0.00016 2.06170 A34 2.11325 0.00008 -0.00018 -0.00101 -0.00117 2.11208 A35 2.07160 -0.00008 -0.00010 -0.00063 -0.00076 2.07084 A36 2.09828 0.00001 0.00029 0.00170 0.00197 2.10025 A37 2.09826 0.00002 -0.00010 0.00070 0.00058 2.09884 A38 2.08952 -0.00002 0.00006 -0.00041 -0.00035 2.08917 A39 2.09541 0.00000 0.00004 -0.00028 -0.00024 2.09517 A40 2.08315 -0.00017 0.00018 -0.00056 -0.00041 2.08274 A41 2.10009 0.00012 -0.00019 0.00047 0.00029 2.10037 A42 2.09994 0.00005 0.00001 0.00011 0.00013 2.10007 A43 2.09977 0.00020 0.00004 0.00001 0.00005 2.09982 A44 2.09746 -0.00011 0.00007 0.00010 0.00017 2.09762 A45 2.08595 -0.00009 -0.00011 -0.00010 -0.00021 2.08574 A46 2.11036 0.00034 -0.00039 0.00115 0.00078 2.11114 A47 2.10241 -0.00043 0.00000 -0.00372 -0.00374 2.09867 A48 2.07040 0.00008 0.00039 0.00259 0.00297 2.07337 A49 1.87182 -0.00047 -0.00239 -0.00184 -0.00423 1.86759 D1 2.97529 -0.00105 0.00190 0.03070 0.03260 3.00790 D2 -1.10398 -0.00228 0.00266 0.01810 0.02077 -1.08321 D3 0.95073 -0.00106 0.00198 0.03071 0.03270 0.98342 D4 -1.09154 0.00117 0.00101 0.05398 0.05496 -1.03657 D5 1.11238 -0.00007 0.00177 0.04138 0.04313 1.15551 D6 -3.11610 0.00115 0.00109 0.05399 0.05505 -3.06105 D7 0.87052 -0.00012 0.00272 0.03744 0.04017 0.91069 D8 3.07443 -0.00136 0.00348 0.02484 0.02834 3.10277 D9 -1.15405 -0.00013 0.00280 0.03745 0.04026 -1.11379 D10 2.79144 -0.00090 -0.00867 -0.05563 -0.06430 2.72714 D11 -0.37428 -0.00151 -0.00943 -0.08961 -0.09903 -0.47331 D12 0.55744 0.00049 -0.00968 -0.05760 -0.06728 0.49016 D13 -2.60829 -0.00012 -0.01044 -0.09158 -0.10200 -2.71029 D14 -1.39362 -0.00065 -0.00785 -0.06364 -0.07152 -1.46514 D15 1.72384 -0.00125 -0.00861 -0.09762 -0.10624 1.61760 D16 -1.15699 -0.00104 -0.02352 -0.18206 -0.20553 -1.36252 D17 1.11628 -0.00038 -0.02435 -0.17758 -0.20194 0.91434 D18 3.12064 -0.00040 -0.02655 -0.16912 -0.19571 2.92493 D19 -3.03147 0.00007 0.00081 0.00157 0.00238 -3.02910 D20 -0.90945 0.00010 -0.00006 0.00470 0.00464 -0.90481 D21 1.08983 0.00012 0.00054 0.00280 0.00334 1.09317 D22 1.05388 0.00013 0.00122 0.01292 0.01414 1.06802 D23 -3.10729 0.00016 0.00036 0.01605 0.01641 -3.09088 D24 -1.10800 0.00018 0.00095 0.01415 0.01510 -1.09290 D25 -1.00846 -0.00025 0.00072 0.00404 0.00476 -1.00370 D26 1.11356 -0.00023 -0.00014 0.00717 0.00703 1.12059 D27 3.11285 -0.00020 0.00045 0.00527 0.00572 3.11857 D28 3.01203 0.00040 -0.00120 0.00508 0.00388 3.01591 D29 -1.19577 0.00040 -0.00072 0.00693 0.00620 -1.18957 D30 0.91425 0.00026 -0.00061 0.00478 0.00417 0.91841 D31 -1.09455 -0.00012 -0.00190 -0.00458 -0.00647 -1.10102 D32 0.98083 -0.00012 -0.00143 -0.00273 -0.00415 0.97667 D33 3.09085 -0.00026 -0.00132 -0.00488 -0.00618 3.08466 D34 0.96333 -0.00012 -0.00095 -0.00274 -0.00369 0.95963 D35 3.03871 -0.00012 -0.00047 -0.00089 -0.00137 3.03733 D36 -1.13446 -0.00026 -0.00037 -0.00304 -0.00341 -1.13787 D37 3.07286 -0.00001 -0.00125 -0.00952 -0.01077 3.06209 D38 -1.12045 0.00000 -0.00138 -0.00930 -0.01069 -1.13114 D39 0.98614 0.00004 -0.00171 -0.00902 -0.01073 0.97541 D40 0.95445 0.00013 -0.00129 -0.00983 -0.01110 0.94335 D41 3.04432 0.00013 -0.00141 -0.00961 -0.01101 3.03331 D42 -1.13227 0.00018 -0.00174 -0.00933 -0.01106 -1.14333 D43 -1.05877 -0.00023 -0.00115 -0.01317 -0.01433 -1.07310 D44 1.03110 -0.00023 -0.00127 -0.01296 -0.01424 1.01686 D45 3.13769 -0.00018 -0.00160 -0.01267 -0.01428 3.12341 D46 3.10964 -0.00018 -0.00066 -0.01378 -0.01480 3.09484 D47 -0.04318 -0.00010 0.00006 -0.00814 -0.00838 -0.05156 D48 -0.00926 0.00041 0.00006 0.01846 0.01855 0.00930 D49 3.12110 0.00049 0.00078 0.02409 0.02497 -3.13711 D50 -3.11133 0.00022 0.00084 0.01711 0.01761 -3.09372 D51 0.03663 -0.00006 0.00143 0.01257 0.01373 0.05036 D52 0.00608 -0.00035 0.00008 -0.01671 -0.01662 -0.01054 D53 -3.12914 -0.00063 0.00066 -0.02126 -0.02051 3.13353 D54 0.00559 -0.00019 -0.00024 -0.00777 -0.00807 -0.00248 D55 -3.13604 -0.00012 0.00006 -0.00478 -0.00472 -3.14075 D56 -3.12460 -0.00027 -0.00097 -0.01347 -0.01457 -3.13917 D57 0.01696 -0.00020 -0.00067 -0.01048 -0.01122 0.00574 D58 0.00146 -0.00012 0.00027 -0.00508 -0.00478 -0.00332 D59 3.13902 0.00007 0.00052 0.00241 0.00297 -3.14120 D60 -3.14010 -0.00018 -0.00003 -0.00808 -0.00814 3.13495 D61 -0.00253 0.00001 0.00022 -0.00059 -0.00040 -0.00293 D62 -0.00460 0.00018 -0.00013 0.00677 0.00668 0.00208 D63 3.13232 0.00025 0.00003 0.00901 0.00902 3.14133 D64 3.14103 -0.00001 -0.00038 -0.00072 -0.00106 3.13996 D65 -0.00525 0.00007 -0.00022 0.00152 0.00127 -0.00397 D66 0.00076 0.00006 -0.00004 0.00433 0.00423 0.00499 D67 3.13610 0.00033 -0.00061 0.00877 0.00804 -3.13905 D68 -3.13618 -0.00002 -0.00021 0.00211 0.00191 -3.13427 D69 -0.00084 0.00025 -0.00078 0.00655 0.00572 0.00487 Item Value Threshold Converged? Maximum Force 0.003640 0.000450 NO RMS Force 0.000778 0.000300 NO Maximum Displacement 0.299554 0.001800 NO RMS Displacement 0.059900 0.001200 NO Predicted change in Energy=-6.553442D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.137873 -0.030822 0.141916 2 6 0 -0.029146 0.171707 1.671186 3 6 0 1.423837 -0.059717 2.126024 4 6 0 1.626094 -0.039368 3.643638 5 1 0 2.661956 -0.289475 3.899720 6 1 0 1.412979 0.944993 4.075730 7 1 0 0.977054 -0.769334 4.144546 8 1 0 1.756989 -1.031978 1.735756 9 1 0 2.067805 0.689167 1.648005 10 6 0 -0.569356 1.542352 2.106618 11 1 0 -0.606994 1.629092 3.197047 12 1 0 0.074972 2.355299 1.744462 13 1 0 -1.582523 1.713100 1.725900 14 1 0 -0.644629 -0.606434 2.146549 15 6 0 -1.561272 -0.012552 -0.427702 16 6 0 -1.747200 0.315315 -1.781310 17 6 0 -3.016486 0.291416 -2.358658 18 6 0 -4.130876 -0.064557 -1.594568 19 6 0 -3.959760 -0.399052 -0.251394 20 6 0 -2.686475 -0.375819 0.324682 21 1 0 -2.581160 -0.643206 1.372497 22 1 0 -4.817181 -0.677874 0.355975 23 1 0 -5.120687 -0.084011 -2.043156 24 1 0 -3.135741 0.548284 -3.408389 25 1 0 -0.881315 0.593691 -2.372801 26 8 0 0.719378 0.875305 -0.563236 27 1 0 0.275351 1.740721 -0.569022 28 1 0 0.303310 -1.010028 -0.087383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546449 0.000000 3 C 2.525165 1.539998 0.000000 4 C 3.920932 2.583591 1.531168 0.000000 5 H 4.693297 3.524356 2.175253 1.095966 0.000000 6 H 4.339614 2.908527 2.193379 1.095941 1.764889 7 H 4.220131 2.831167 2.185772 1.097730 1.768926 8 H 2.670793 2.154833 1.099359 2.154628 2.460288 9 H 2.766171 2.159978 1.097280 2.169890 2.526059 10 C 2.553646 1.536260 2.557307 3.111957 4.124583 11 H 3.508449 2.187723 2.850165 2.823099 3.854955 12 H 2.882193 2.187301 2.792370 3.427431 4.281642 13 H 2.763564 2.189033 3.513002 4.128449 5.172176 14 H 2.146318 1.100133 2.139596 2.778314 3.756006 15 C 1.533253 2.605128 3.928692 5.170671 6.053010 16 C 2.531510 3.859023 5.046126 6.398045 7.216684 17 C 3.826633 5.017785 6.320770 7.595428 8.470504 18 C 4.354376 5.248348 6.685631 7.783454 8.739586 19 C 3.859677 4.412686 5.894945 6.819268 7.816065 20 C 2.578333 3.028903 4.498824 5.452241 6.433822 21 H 2.803391 2.695566 4.116827 4.819097 5.831145 22 H 4.728681 5.037543 6.516555 7.261695 8.285316 23 H 5.441122 6.307576 7.759733 8.823870 9.794362 24 H 4.682654 5.966140 7.196468 8.529449 9.366087 25 H 2.695650 4.154286 5.097068 6.548696 7.258049 26 O 1.432894 2.459264 2.933027 4.399609 5.004828 27 H 1.953088 2.751919 3.438586 4.768620 5.457769 28 H 1.098210 2.144665 2.656660 4.075838 4.688219 6 7 8 9 10 6 H 0.000000 7 H 1.770221 0.000000 8 H 3.082569 2.545496 0.000000 9 H 2.527467 3.090255 1.751184 0.000000 10 C 2.857253 3.447960 3.489498 2.809425 0.000000 11 H 2.306592 3.026452 3.847737 3.230717 1.094521 12 H 3.035463 4.041965 3.781918 2.599362 1.098725 13 H 3.883906 4.308568 4.322949 3.792018 1.095723 14 H 3.219071 2.578446 2.473379 3.047035 2.150475 15 C 5.481237 5.284058 4.090310 4.239241 3.134390 16 C 6.684919 6.611641 5.144345 5.143368 4.243692 17 C 7.838920 7.704882 6.426636 6.485489 5.243279 18 C 7.994110 7.715250 6.833295 7.036052 5.381948 19 C 7.028284 6.620689 6.085275 6.412758 4.563344 20 C 5.711430 5.307322 4.708083 5.048620 3.367027 21 H 5.077695 4.512322 4.370656 4.843965 3.059895 22 H 7.435399 6.923495 6.726729 7.137308 5.102761 23 H 9.010461 8.714343 7.904508 8.117690 6.370267 24 H 8.766999 8.700461 7.273119 7.256987 6.163587 25 H 6.853521 6.912828 5.146230 4.987315 4.589387 26 O 4.691049 4.993440 3.162235 2.596631 3.038735 27 H 4.847794 5.386139 3.898091 3.038728 2.812815 28 H 4.731277 4.291979 2.331844 3.002045 3.477044 11 12 13 14 15 11 H 0.000000 12 H 1.761379 0.000000 13 H 1.767198 1.777654 0.000000 14 H 2.470332 3.074307 2.537091 0.000000 15 C 4.091998 3.605872 2.759769 2.796372 0.000000 16 C 5.273530 4.462389 3.779080 4.182506 1.405105 17 C 6.201684 5.536454 4.556429 5.169983 2.436931 18 C 6.184316 5.890160 4.547491 5.142325 2.822614 19 C 5.219785 5.277211 3.744613 4.096734 2.435818 20 C 4.073622 4.135260 2.746944 2.746183 1.401473 21 H 3.519894 4.022988 2.583476 2.085824 2.163011 22 H 5.578482 5.921249 4.249289 4.541084 3.414344 23 H 7.125158 6.876857 5.473024 6.153182 3.909506 24 H 7.155033 6.334498 5.489099 6.196479 3.417307 25 H 5.671906 4.579259 4.306288 4.681970 2.147855 26 O 4.057978 2.816224 3.352729 3.376241 2.451127 27 H 3.869660 2.402097 2.952816 3.705378 2.543053 28 H 4.310579 3.838389 3.776214 2.460067 2.141832 16 17 18 19 20 16 C 0.000000 17 C 1.394628 0.000000 18 C 2.420969 1.397289 0.000000 19 C 2.783233 2.409787 1.394734 0.000000 20 C 2.407303 2.784676 2.422127 1.397732 0.000000 21 H 3.400111 3.870988 3.397047 2.144101 1.086510 22 H 3.870297 3.398714 2.156801 1.087111 2.152236 23 H 3.407116 2.160590 1.086893 2.158105 3.408401 24 H 2.151675 1.087262 2.157734 3.397509 3.871902 25 H 1.084947 2.156507 3.405669 3.868168 3.387472 26 O 2.807366 4.185827 5.046975 4.859585 3.735445 27 H 2.755383 4.017395 4.870894 4.755594 3.748448 28 H 2.971619 4.227706 4.777817 4.309752 3.083965 21 22 23 24 25 21 H 0.000000 22 H 2.456483 0.000000 23 H 4.292853 2.490105 0.000000 24 H 4.958234 4.301295 2.490717 0.000000 25 H 4.294956 4.955213 4.305836 2.481318 0.000000 26 O 4.116612 5.823298 6.100559 4.802477 2.432294 27 H 4.196697 5.713064 5.883871 4.595591 2.430468 28 H 3.253610 5.150371 5.839718 5.028369 3.032885 26 27 28 26 O 0.000000 27 H 0.972697 0.000000 28 H 1.988474 2.792737 0.000000 Stoichiometry C11H16O Framework group C1[X(C11H16O)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.488017 0.708501 -0.426639 2 6 0 1.601222 -0.303683 -0.069197 3 6 0 2.972383 0.260286 -0.485672 4 6 0 4.138557 -0.718611 -0.323576 5 1 0 5.066451 -0.283313 -0.711737 6 1 0 4.316064 -0.979673 0.725912 7 1 0 3.957625 -1.652242 -0.871853 8 1 0 2.912471 0.570993 -1.538507 9 1 0 3.165757 1.177557 0.084629 10 6 0 1.556590 -0.703270 1.413515 11 1 0 2.262189 -1.511194 1.631148 12 1 0 1.830766 0.141830 2.059914 13 1 0 0.558405 -1.048005 1.705735 14 1 0 1.425818 -1.206288 -0.673209 15 6 0 -0.948060 0.205882 -0.237113 16 6 0 -1.975941 1.143807 -0.041977 17 6 0 -3.304859 0.738618 0.079631 18 6 0 -3.637257 -0.616546 0.005752 19 6 0 -2.627657 -1.557740 -0.194611 20 6 0 -1.296655 -1.149153 -0.317685 21 1 0 -0.530267 -1.902955 -0.475596 22 1 0 -2.870614 -2.615687 -0.254026 23 1 0 -4.672513 -0.933882 0.099973 24 1 0 -4.083367 1.482693 0.229348 25 1 0 -1.716105 2.195504 0.017430 26 8 0 0.695112 1.962150 0.235677 27 1 0 0.402789 1.849104 1.156495 28 1 0 0.615593 0.969810 -1.485651 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1130483 0.4932595 0.4358337 Standard basis: 6-31G(d) (6D, 7F) There are 212 symmetry adapted cartesian basis functions of A symmetry. There are 212 symmetry adapted basis functions of A symmetry. 212 basis functions, 400 primitive gaussians, 212 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 695.9812070239 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 212 RedAO= T EigKep= 4.56D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Initial guess from the checkpoint file: "/scratch/webmo-13362/385173/Gau-23057.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 0.010719 0.000720 0.001498 Ang= 1.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -504.025822138 A.U. after 12 cycles NFock= 12 Conv=0.10D-07 -V/T= 2.0098 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 0.000115951 -0.001287640 -0.000764502 2 6 -0.000643237 0.001084294 0.000709458 3 6 0.000857303 -0.000125854 -0.000585783 4 6 0.000392852 0.000054110 0.000812274 5 1 0.000037073 0.000011954 0.000061339 6 1 0.000114792 -0.000236318 -0.000107545 7 1 -0.000004199 -0.000012523 -0.000065676 8 1 0.000008334 -0.000161641 0.000264021 9 1 -0.000287900 -0.000132309 0.000422473 10 6 0.000143806 0.001656179 0.000731267 11 1 -0.000179278 -0.000179629 -0.000106713 12 1 -0.000352775 -0.000665908 -0.000545524 13 1 0.000689179 0.000486415 0.000547214 14 1 0.000060768 -0.000013120 -0.000235362 15 6 0.001710196 -0.001057840 -0.001997949 16 6 -0.000340568 0.000663245 0.002101224 17 6 -0.000793357 -0.000069468 0.000319290 18 6 0.000925810 0.000073451 -0.000630766 19 6 0.001139896 0.000045494 0.000343121 20 6 -0.001476019 -0.000615196 0.000230277 21 1 -0.000262273 -0.000026624 -0.000823265 22 1 0.000017629 -0.000006133 -0.000108538 23 1 0.000095294 0.000072527 0.000055360 24 1 0.000061661 0.000046675 0.000102735 25 1 0.000183458 -0.000399888 -0.000656368 26 8 -0.002578436 0.002654368 -0.000799915 27 1 0.001249384 -0.000866148 0.000453541 28 1 -0.000885343 -0.000992474 0.000274314 ------------------------------------------------------------------- Cartesian Forces: Max 0.002654368 RMS 0.000780566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003344644 RMS 0.000630375 Search for a local minimum. Step number 7 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -3.76D-04 DEPred=-6.55D-04 R= 5.74D-01 TightC=F SS= 1.41D+00 RLast= 4.35D-01 DXNew= 2.4000D+00 1.3049D+00 Trust test= 5.74D-01 RLast= 4.35D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 0 Eigenvalues --- 0.00224 0.00237 0.00242 0.00252 0.00480 Eigenvalues --- 0.01075 0.01511 0.01741 0.01764 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01766 0.02255 Eigenvalues --- 0.03236 0.03704 0.04459 0.04670 0.04748 Eigenvalues --- 0.05184 0.05285 0.05348 0.05432 0.05538 Eigenvalues --- 0.06212 0.08577 0.08680 0.12394 0.15290 Eigenvalues --- 0.15769 0.15971 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16017 0.16062 0.16099 Eigenvalues --- 0.16247 0.17141 0.17822 0.19632 0.21991 Eigenvalues --- 0.21998 0.22383 0.22578 0.23673 0.26597 Eigenvalues --- 0.28312 0.28468 0.28661 0.30419 0.31763 Eigenvalues --- 0.34351 0.34510 0.34709 0.34807 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34816 0.34926 0.35092 Eigenvalues --- 0.38124 0.38223 0.40303 0.41243 0.41620 Eigenvalues --- 0.41786 0.41950 0.74275 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.08058591D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.74795 0.25205 Iteration 1 RMS(Cart)= 0.02180080 RMS(Int)= 0.00026175 Iteration 2 RMS(Cart)= 0.00035022 RMS(Int)= 0.00002001 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00002001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92237 0.00215 0.00157 0.00382 0.00539 2.92776 R2 2.89743 -0.00078 0.00007 -0.00362 -0.00354 2.89388 R3 2.70778 0.00051 0.00038 0.00130 0.00168 2.70946 R4 2.07532 0.00047 0.00004 0.00054 0.00058 2.07589 R5 2.91018 0.00139 0.00248 0.00140 0.00388 2.91406 R6 2.90311 0.00123 0.00197 0.00046 0.00244 2.90555 R7 2.07895 -0.00013 -0.00044 -0.00002 -0.00046 2.07849 R8 2.89349 0.00076 0.00079 0.00221 0.00301 2.89649 R9 2.07749 0.00005 -0.00013 0.00019 0.00006 2.07755 R10 2.07356 -0.00044 0.00013 -0.00168 -0.00156 2.07200 R11 2.07107 0.00005 0.00004 -0.00008 -0.00004 2.07103 R12 2.07103 -0.00028 -0.00040 -0.00047 -0.00087 2.07016 R13 2.07441 -0.00002 -0.00009 0.00000 -0.00009 2.07431 R14 2.06834 -0.00012 -0.00045 -0.00016 -0.00060 2.06774 R15 2.07629 -0.00052 0.00021 -0.00205 -0.00184 2.07445 R16 2.07062 -0.00075 -0.00034 -0.00011 -0.00046 2.07016 R17 2.65526 -0.00108 -0.00061 -0.00158 -0.00218 2.65309 R18 2.64840 0.00060 -0.00036 0.00116 0.00079 2.64920 R19 2.63547 -0.00026 -0.00098 0.00108 0.00010 2.63556 R20 2.05025 0.00040 0.00023 0.00046 0.00069 2.05094 R21 2.64049 -0.00132 -0.00022 -0.00244 -0.00265 2.63784 R22 2.05463 -0.00010 -0.00007 -0.00016 -0.00023 2.05440 R23 2.63567 -0.00010 -0.00081 0.00117 0.00036 2.63602 R24 2.05393 -0.00011 -0.00006 -0.00018 -0.00024 2.05369 R25 2.64133 -0.00109 0.00001 -0.00257 -0.00256 2.63877 R26 2.05434 -0.00007 -0.00005 -0.00012 -0.00018 2.05417 R27 2.05321 -0.00081 -0.00048 -0.00038 -0.00086 2.05235 R28 1.83813 -0.00134 -0.00213 -0.00033 -0.00246 1.83567 A1 2.01650 0.00334 0.00194 -0.00176 0.00014 2.01664 A2 1.94096 -0.00149 0.00283 -0.00643 -0.00363 1.93733 A3 1.87025 -0.00028 0.00020 0.00399 0.00420 1.87446 A4 1.94447 -0.00166 -0.00702 -0.00116 -0.00821 1.93627 A5 1.88179 -0.00158 0.00040 -0.00311 -0.00268 1.87910 A6 1.79339 0.00151 0.00188 0.01035 0.01225 1.80564 A7 1.91636 -0.00031 0.00047 -0.00224 -0.00176 1.91460 A8 1.95240 0.00079 0.00125 -0.00098 0.00027 1.95267 A9 1.87060 -0.00021 -0.00080 -0.00034 -0.00115 1.86945 A10 1.96290 -0.00059 0.00130 0.00150 0.00281 1.96571 A11 1.86914 0.00001 0.00019 -0.00209 -0.00191 1.86723 A12 1.88795 0.00031 -0.00264 0.00414 0.00150 1.88945 A13 1.99914 0.00077 0.00205 0.00043 0.00249 2.00163 A14 1.89017 -0.00011 -0.00040 -0.00002 -0.00043 1.88975 A15 1.89915 -0.00019 0.00014 -0.00064 -0.00050 1.89865 A16 1.90030 -0.00043 -0.00128 -0.00221 -0.00349 1.89681 A17 1.92324 -0.00030 -0.00102 0.00020 -0.00082 1.92242 A18 1.84532 0.00024 0.00040 0.00242 0.00282 1.84814 A19 1.93201 0.00008 0.00027 -0.00046 -0.00019 1.93182 A20 1.95738 0.00002 0.00026 -0.00033 -0.00007 1.95731 A21 1.94479 -0.00010 -0.00051 -0.00008 -0.00059 1.94420 A22 1.87197 -0.00006 -0.00030 0.00023 -0.00007 1.87190 A23 1.87597 0.00001 0.00013 0.00012 0.00025 1.87622 A24 1.87800 0.00005 0.00014 0.00057 0.00071 1.87871 A25 1.94462 -0.00011 0.00010 0.00007 0.00017 1.94479 A26 1.93960 -0.00083 0.00215 -0.00667 -0.00452 1.93507 A27 1.94518 0.00103 0.00048 0.00000 0.00048 1.94566 A28 1.86493 0.00055 -0.00165 0.00771 0.00606 1.87099 A29 1.87760 -0.00039 -0.00025 -0.00104 -0.00129 1.87631 A30 1.88854 -0.00027 -0.00102 0.00041 -0.00061 1.88792 A31 2.07546 -0.00101 -0.00443 0.00711 0.00269 2.07815 A32 2.14458 0.00138 0.00478 -0.00733 -0.00255 2.14203 A33 2.06170 -0.00037 -0.00004 0.00052 0.00050 2.06220 A34 2.11208 0.00042 0.00030 -0.00005 0.00024 2.11232 A35 2.07084 0.00017 0.00019 0.00145 0.00161 2.07245 A36 2.10025 -0.00059 -0.00050 -0.00134 -0.00187 2.09838 A37 2.09884 -0.00011 -0.00015 -0.00042 -0.00055 2.09829 A38 2.08917 0.00000 0.00009 -0.00008 0.00001 2.08917 A39 2.09517 0.00011 0.00006 0.00049 0.00054 2.09571 A40 2.08274 0.00002 0.00010 0.00023 0.00033 2.08307 A41 2.10037 -0.00002 -0.00007 -0.00007 -0.00014 2.10023 A42 2.10007 -0.00001 -0.00003 -0.00016 -0.00019 2.09988 A43 2.09982 0.00020 -0.00001 0.00063 0.00061 2.10043 A44 2.09762 -0.00017 -0.00004 -0.00066 -0.00070 2.09692 A45 2.08574 -0.00003 0.00005 0.00002 0.00008 2.08582 A46 2.11114 -0.00017 -0.00020 -0.00090 -0.00110 2.11005 A47 2.09867 0.00030 0.00094 -0.00109 -0.00015 2.09852 A48 2.07337 -0.00014 -0.00075 0.00198 0.00123 2.07460 A49 1.86759 0.00071 0.00107 0.00019 0.00125 1.86884 D1 3.00790 -0.00018 -0.00822 0.00430 -0.00391 3.00398 D2 -1.08321 -0.00061 -0.00524 0.00386 -0.00138 -1.08459 D3 0.98342 0.00008 -0.00824 0.00812 -0.00012 0.98330 D4 -1.03657 -0.00098 -0.01385 -0.00474 -0.01859 -1.05516 D5 1.15551 -0.00141 -0.01087 -0.00519 -0.01606 1.13945 D6 -3.06105 -0.00072 -0.01388 -0.00092 -0.01480 -3.07585 D7 0.91069 -0.00008 -0.01012 0.00647 -0.00365 0.90703 D8 3.10277 -0.00051 -0.00714 0.00602 -0.00112 3.10165 D9 -1.11379 0.00018 -0.01015 0.01029 0.00014 -1.11365 D10 2.72714 -0.00095 0.01621 -0.05616 -0.03994 2.68719 D11 -0.47331 -0.00089 0.02496 -0.05003 -0.02506 -0.49837 D12 0.49016 -0.00024 0.01696 -0.04449 -0.02754 0.46262 D13 -2.71029 -0.00018 0.02571 -0.03835 -0.01266 -2.72294 D14 -1.46514 -0.00032 0.01803 -0.05447 -0.03644 -1.50158 D15 1.61760 -0.00026 0.02678 -0.04833 -0.02156 1.59604 D16 -1.36252 -0.00025 0.05180 0.00398 0.05576 -1.30676 D17 0.91434 0.00165 0.05090 -0.00484 0.04610 0.96044 D18 2.92493 -0.00009 0.04933 -0.00336 0.04596 2.97089 D19 -3.02910 0.00033 -0.00060 0.01942 0.01882 -3.01028 D20 -0.90481 0.00021 -0.00117 0.01684 0.01567 -0.88914 D21 1.09317 0.00033 -0.00084 0.01934 0.01850 1.11167 D22 1.06802 -0.00003 -0.00356 0.02131 0.01774 1.08576 D23 -3.09088 -0.00015 -0.00414 0.01873 0.01459 -3.07628 D24 -1.09290 -0.00003 -0.00381 0.02123 0.01743 -1.07547 D25 -1.00370 -0.00007 -0.00120 0.01671 0.01551 -0.98820 D26 1.12059 -0.00020 -0.00177 0.01413 0.01236 1.13295 D27 3.11857 -0.00007 -0.00144 0.01663 0.01519 3.13376 D28 3.01591 0.00032 -0.00098 0.03239 0.03141 3.04733 D29 -1.18957 0.00040 -0.00156 0.03773 0.03616 -1.15341 D30 0.91841 0.00018 -0.00105 0.03366 0.03261 0.95103 D31 -1.10102 0.00006 0.00163 0.02981 0.03144 -1.06958 D32 0.97667 0.00014 0.00105 0.03515 0.03619 1.01287 D33 3.08466 -0.00008 0.00156 0.03109 0.03264 3.11730 D34 0.95963 -0.00008 0.00093 0.03079 0.03172 0.99136 D35 3.03733 0.00000 0.00035 0.03613 0.03647 3.07381 D36 -1.13787 -0.00022 0.00086 0.03206 0.03292 -1.10494 D37 3.06209 -0.00001 0.00272 -0.00912 -0.00641 3.05568 D38 -1.13114 -0.00002 0.00269 -0.00936 -0.00667 -1.13781 D39 0.97541 -0.00001 0.00270 -0.00892 -0.00621 0.96920 D40 0.94335 -0.00007 0.00280 -0.00774 -0.00495 0.93840 D41 3.03331 -0.00007 0.00278 -0.00798 -0.00521 3.02810 D42 -1.14333 -0.00006 0.00279 -0.00754 -0.00475 -1.14808 D43 -1.07310 0.00006 0.00361 -0.00950 -0.00588 -1.07898 D44 1.01686 0.00005 0.00359 -0.00974 -0.00615 1.01072 D45 3.12341 0.00006 0.00360 -0.00929 -0.00569 3.11772 D46 3.09484 0.00016 0.00373 0.00569 0.00952 3.10437 D47 -0.05156 0.00035 0.00211 0.02062 0.02284 -0.02873 D48 0.00930 0.00005 -0.00468 0.00013 -0.00457 0.00473 D49 -3.13711 0.00023 -0.00629 0.01506 0.00875 -3.12836 D50 -3.09372 -0.00003 -0.00444 -0.00392 -0.00825 -3.10196 D51 0.05036 -0.00014 -0.00346 -0.00087 -0.00425 0.04611 D52 -0.01054 0.00000 0.00419 0.00239 0.00658 -0.00396 D53 3.13353 -0.00010 0.00517 0.00544 0.01058 -3.13907 D54 -0.00248 -0.00006 0.00203 -0.00215 -0.00009 -0.00257 D55 -3.14075 0.00000 0.00119 0.00083 0.00202 -3.13873 D56 -3.13917 -0.00025 0.00367 -0.01734 -0.01362 3.13040 D57 0.00574 -0.00019 0.00283 -0.01436 -0.01150 -0.00577 D58 -0.00332 0.00002 0.00120 0.00165 0.00285 -0.00047 D59 -3.14120 0.00001 -0.00075 0.00035 -0.00041 3.14158 D60 3.13495 -0.00004 0.00205 -0.00134 0.00073 3.13568 D61 -0.00293 -0.00005 0.00010 -0.00264 -0.00253 -0.00546 D62 0.00208 0.00003 -0.00168 0.00084 -0.00086 0.00122 D63 3.14133 0.00003 -0.00227 -0.00121 -0.00348 3.13785 D64 3.13996 0.00004 0.00027 0.00214 0.00240 -3.14082 D65 -0.00397 0.00004 -0.00032 0.00009 -0.00022 -0.00419 D66 0.00499 -0.00004 -0.00107 -0.00290 -0.00395 0.00104 D67 -3.13905 0.00006 -0.00203 -0.00591 -0.00790 3.13624 D68 -3.13427 -0.00004 -0.00048 -0.00086 -0.00134 -3.13562 D69 0.00487 0.00006 -0.00144 -0.00387 -0.00529 -0.00042 Item Value Threshold Converged? Maximum Force 0.003345 0.000450 NO RMS Force 0.000630 0.000300 NO Maximum Displacement 0.118858 0.001800 NO RMS Displacement 0.021805 0.001200 NO Predicted change in Energy=-1.698584D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.138307 -0.044305 0.141936 2 6 0 -0.031218 0.179966 1.671175 3 6 0 1.421486 -0.057287 2.130832 4 6 0 1.622444 -0.043543 3.650298 5 1 0 2.655724 -0.303897 3.906502 6 1 0 1.418147 0.941033 4.084981 7 1 0 0.966157 -0.769418 4.147585 8 1 0 1.751889 -1.030598 1.740757 9 1 0 2.068234 0.691024 1.657582 10 6 0 -0.565069 1.560730 2.086568 11 1 0 -0.574479 1.674859 3.174760 12 1 0 0.066331 2.362204 1.681566 13 1 0 -1.588674 1.718950 1.729805 14 1 0 -0.651019 -0.588998 2.155219 15 6 0 -1.558803 -0.028354 -0.429950 16 6 0 -1.748796 0.327516 -1.774696 17 6 0 -3.019418 0.313041 -2.349535 18 6 0 -4.129636 -0.061512 -1.590836 19 6 0 -3.954758 -0.420972 -0.254416 20 6 0 -2.681958 -0.405022 0.319683 21 1 0 -2.574102 -0.684549 1.363595 22 1 0 -4.810802 -0.711449 0.349255 23 1 0 -5.120559 -0.073422 -2.036921 24 1 0 -3.141437 0.590100 -3.393673 25 1 0 -0.884142 0.608701 -2.367325 26 8 0 0.711472 0.863897 -0.571351 27 1 0 0.284148 1.735810 -0.543658 28 1 0 0.298190 -1.028289 -0.077108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549303 0.000000 3 C 2.527614 1.542052 0.000000 4 C 3.925411 2.588722 1.532758 0.000000 5 H 4.695312 3.528522 2.176502 1.095944 0.000000 6 H 4.352131 2.916563 2.194391 1.095480 1.764455 7 H 4.217921 2.833495 2.186720 1.097680 1.769030 8 H 2.664929 2.156334 1.099390 2.153457 2.456718 9 H 2.776097 2.160801 1.096457 2.170076 2.528369 10 C 2.557315 1.537550 2.562488 3.131159 4.142765 11 H 3.513374 2.188746 2.841478 2.829402 3.858126 12 H 2.864197 2.184442 2.809310 3.476350 4.331673 13 H 2.781001 2.190338 3.518083 4.135934 5.181200 14 H 2.147761 1.099890 2.139764 2.775143 3.752709 15 C 1.531377 2.606077 3.929449 5.173875 6.053344 16 C 2.530889 3.853034 5.044989 6.397929 7.216265 17 C 3.825692 5.011303 6.319214 7.594210 8.469111 18 C 4.351264 5.243668 6.683247 7.781788 8.736165 19 C 3.855421 4.411711 5.892850 6.818682 7.811877 20 C 2.575242 3.032353 4.498826 5.454497 6.431668 21 H 2.799190 2.703378 4.116654 4.821919 5.827723 22 H 4.724433 5.038503 6.514857 7.261517 8.280647 23 H 5.437932 6.302030 7.756854 8.821193 9.790198 24 H 4.682071 5.957714 7.194410 8.527226 9.364767 25 H 2.697977 4.149792 5.098322 6.551350 7.261157 26 O 1.433782 2.459323 2.941852 4.413121 5.019465 27 H 1.953796 2.724994 3.414914 4.748305 5.439550 28 H 1.098514 2.150554 2.660759 4.076387 4.685282 6 7 8 9 10 6 H 0.000000 7 H 1.770271 0.000000 8 H 3.081249 2.545272 0.000000 9 H 2.525347 3.089915 1.752419 0.000000 10 C 2.882850 3.467281 3.493259 2.806190 0.000000 11 H 2.310317 3.048679 3.845498 3.202139 1.094201 12 H 3.102183 4.086318 3.788893 2.607879 1.097749 13 H 3.897817 4.308688 4.326603 3.799319 1.095482 14 H 3.216586 2.572417 2.478055 3.046381 2.152541 15 C 5.494228 5.280002 4.083766 4.246256 3.137764 16 C 6.688927 6.606636 5.143703 5.146104 4.222723 17 C 7.841514 7.698642 6.426603 6.487223 5.221070 18 C 7.999868 7.706991 6.828688 7.037906 5.372254 19 C 7.039427 6.611689 6.076034 6.416284 4.571361 20 C 5.727145 5.300412 4.697850 5.055256 3.386338 21 H 5.097697 4.504580 4.356168 4.850764 3.098417 22 H 7.448902 6.914038 6.716178 7.141413 5.119307 23 H 9.014515 8.705208 7.900480 8.118650 6.358153 24 H 8.766027 8.694320 7.275554 7.257137 6.132931 25 H 6.858807 6.911358 5.149010 4.992312 4.565669 26 O 4.710283 5.000094 3.165031 2.615116 3.029797 27 H 4.831348 5.361816 3.876317 3.019934 2.769461 28 H 4.738725 4.285000 2.327635 3.016330 3.482777 11 12 13 14 15 11 H 0.000000 12 H 1.764288 0.000000 13 H 1.765907 1.776272 0.000000 14 H 2.484024 3.073847 2.527212 0.000000 15 C 4.106552 3.579711 2.778221 2.796693 0.000000 16 C 5.262268 4.402316 3.774024 4.182026 1.403952 17 C 6.192747 5.474549 4.545836 5.168732 2.436135 18 C 6.193951 5.847149 4.544579 5.139255 2.820982 19 C 5.251480 5.259587 3.756961 4.092587 2.434248 20 C 4.113252 4.131024 2.773982 2.743675 1.401894 21 H 3.584079 4.044218 2.623355 2.081837 2.162922 22 H 5.623555 5.916825 4.265545 4.536550 3.413104 23 H 7.133369 6.831050 5.465807 6.149524 3.907748 24 H 7.135145 6.260046 5.471326 6.195374 3.416266 25 H 5.652194 4.513501 4.302964 4.684254 2.148122 26 O 4.042855 2.781504 3.364091 3.376606 2.443410 27 H 3.816752 2.321946 2.945570 3.682827 2.553757 28 H 4.317779 3.826504 3.791110 2.465210 2.138408 16 17 18 19 20 16 C 0.000000 17 C 1.394679 0.000000 18 C 2.419410 1.395885 0.000000 19 C 2.781682 2.408974 1.394924 0.000000 20 C 2.407037 2.784639 2.421539 1.396375 0.000000 21 H 3.399158 3.870507 3.396546 2.143279 1.086058 22 H 3.868656 3.397367 2.156469 1.087017 2.150987 23 H 3.405628 2.159137 1.086767 2.158056 3.407392 24 H 2.151625 1.087141 2.156700 3.396865 3.871744 25 H 1.085311 2.155722 3.403726 3.866949 3.388184 26 O 2.790817 4.169522 5.033096 4.850261 3.730879 27 H 2.762536 4.024799 4.879389 4.764839 3.758498 28 H 2.984989 4.239058 4.778249 4.299749 3.070373 21 22 23 24 25 21 H 0.000000 22 H 2.456101 0.000000 23 H 4.292019 2.489351 0.000000 24 H 4.957640 4.300037 2.489570 0.000000 25 H 4.295140 4.953914 4.303683 2.479742 0.000000 26 O 4.115422 5.815903 6.085971 4.783866 2.415912 27 H 4.203017 5.722315 5.891860 4.601073 2.441524 28 H 3.231694 5.136533 5.840846 5.044781 3.053316 26 27 28 26 O 0.000000 27 H 0.971394 0.000000 28 H 1.998861 2.803232 0.000000 Stoichiometry C11H16O Framework group C1[X(C11H16O)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.487913 0.700655 -0.445843 2 6 0 1.600844 -0.303845 -0.055072 3 6 0 2.974826 0.250394 -0.482761 4 6 0 4.140939 -0.730143 -0.315208 5 1 0 5.066591 -0.303218 -0.717695 6 1 0 4.326524 -0.975290 0.736238 7 1 0 3.952521 -1.671189 -0.847967 8 1 0 2.913162 0.546862 -1.539626 9 1 0 3.173303 1.172335 0.076568 10 6 0 1.547709 -0.665480 1.438399 11 1 0 2.274007 -1.445207 1.686982 12 1 0 1.782956 0.207615 2.060827 13 1 0 0.557159 -1.033783 1.726918 14 1 0 1.428605 -1.220563 -0.637928 15 6 0 -0.947670 0.203284 -0.253906 16 6 0 -1.971366 1.140098 -0.040582 17 6 0 -3.299174 0.735581 0.095150 18 6 0 -3.632931 -0.617574 0.017209 19 6 0 -2.626186 -1.558824 -0.198023 20 6 0 -1.297188 -1.152047 -0.332786 21 1 0 -0.532060 -1.905633 -0.494673 22 1 0 -2.871123 -2.616219 -0.257433 23 1 0 -4.666999 -0.934799 0.122732 24 1 0 -4.075078 1.479645 0.257067 25 1 0 -1.713094 2.193034 0.009625 26 8 0 0.683977 1.963378 0.204404 27 1 0 0.426563 1.848539 1.134004 28 1 0 0.618856 0.938252 -1.510332 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1089289 0.4933478 0.4366628 Standard basis: 6-31G(d) (6D, 7F) There are 212 symmetry adapted cartesian basis functions of A symmetry. There are 212 symmetry adapted basis functions of A symmetry. 212 basis functions, 400 primitive gaussians, 212 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 696.0224448193 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 212 RedAO= T EigKep= 4.54D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Initial guess from the checkpoint file: "/scratch/webmo-13362/385173/Gau-23057.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.005529 0.000256 -0.000103 Ang= 0.63 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -504.026029131 A.U. after 11 cycles NFock= 11 Conv=0.95D-08 -V/T= 2.0098 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 -0.000296927 0.001152516 -0.000507715 2 6 -0.000188930 -0.000122874 0.000309337 3 6 0.000035959 -0.000131097 0.000123047 4 6 -0.000018958 0.000085333 -0.000030830 5 1 0.000040133 0.000028810 -0.000011816 6 1 -0.000038313 0.000042433 0.000069651 7 1 0.000012170 -0.000003146 -0.000050347 8 1 -0.000028704 0.000089895 0.000003104 9 1 0.000216811 -0.000014820 0.000082976 10 6 0.000110159 -0.000093932 0.000041880 11 1 0.000219867 0.000014769 0.000006755 12 1 0.000001583 0.000202767 0.000038091 13 1 0.000529740 0.000297868 0.000194837 14 1 -0.000086008 0.000097634 0.000006194 15 6 0.000250182 -0.000107833 -0.000590699 16 6 0.000190919 -0.000342962 0.000776269 17 6 -0.000307163 -0.000219264 0.000019409 18 6 0.000089847 0.000165172 -0.000255621 19 6 0.000187021 0.000017244 0.000276762 20 6 -0.000781341 -0.000358146 -0.000149166 21 1 -0.000230852 -0.000374623 -0.000546030 22 1 -0.000078676 -0.000055769 -0.000071886 23 1 -0.000025947 -0.000002206 0.000051667 24 1 0.000062156 0.000066002 0.000019477 25 1 -0.000069728 0.000108965 -0.000090154 26 8 -0.000308286 -0.000354862 -0.000087941 27 1 0.000243218 -0.000279814 0.000229693 28 1 0.000270066 0.000091939 0.000143057 ------------------------------------------------------------------- Cartesian Forces: Max 0.001152516 RMS 0.000263618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001858105 RMS 0.000364458 Search for a local minimum. Step number 8 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -2.07D-04 DEPred=-1.70D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 2.4000D+00 5.0100D-01 Trust test= 1.22D+00 RLast= 1.67D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00170 0.00237 0.00249 0.00255 0.00478 Eigenvalues --- 0.01029 0.01440 0.01736 0.01764 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01790 0.02132 Eigenvalues --- 0.03232 0.03660 0.04485 0.04673 0.04765 Eigenvalues --- 0.05199 0.05293 0.05372 0.05436 0.05488 Eigenvalues --- 0.07018 0.08590 0.08644 0.12458 0.15241 Eigenvalues --- 0.15755 0.15904 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16014 0.16059 0.16217 Eigenvalues --- 0.16456 0.17181 0.17944 0.19317 0.21966 Eigenvalues --- 0.21999 0.22164 0.22801 0.23614 0.26589 Eigenvalues --- 0.28326 0.28523 0.28629 0.30807 0.31655 Eigenvalues --- 0.34360 0.34501 0.34722 0.34799 0.34808 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34850 0.35042 0.35081 Eigenvalues --- 0.38111 0.38285 0.40256 0.41257 0.41492 Eigenvalues --- 0.41837 0.41878 0.67770 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-3.42486338D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.38506 -0.30338 -0.08168 Iteration 1 RMS(Cart)= 0.04521864 RMS(Int)= 0.00060885 Iteration 2 RMS(Cart)= 0.00102122 RMS(Int)= 0.00000436 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92776 0.00088 0.00157 0.00271 0.00428 2.93203 R2 2.89388 0.00087 -0.00139 -0.00056 -0.00195 2.89193 R3 2.70946 -0.00051 0.00052 -0.00182 -0.00130 2.70816 R4 2.07589 0.00000 0.00021 -0.00017 0.00004 2.07593 R5 2.91406 0.00026 0.00069 0.00161 0.00230 2.91636 R6 2.90555 0.00015 0.00030 -0.00142 -0.00112 2.90442 R7 2.07849 -0.00002 -0.00003 -0.00015 -0.00018 2.07831 R8 2.89649 -0.00003 0.00090 0.00029 0.00119 2.89768 R9 2.07755 -0.00009 0.00007 -0.00035 -0.00028 2.07727 R10 2.07200 0.00008 -0.00064 -0.00011 -0.00075 2.07126 R11 2.07103 0.00003 -0.00003 0.00002 -0.00001 2.07103 R12 2.07016 0.00007 -0.00020 0.00008 -0.00013 2.07003 R13 2.07431 -0.00003 -0.00001 -0.00017 -0.00018 2.07414 R14 2.06774 0.00001 -0.00009 -0.00036 -0.00045 2.06729 R15 2.07445 0.00014 -0.00078 0.00004 -0.00074 2.07370 R16 2.07016 -0.00052 -0.00007 0.00032 0.00025 2.07041 R17 2.65309 -0.00050 -0.00064 -0.00207 -0.00270 2.65038 R18 2.64920 0.00080 0.00042 0.00179 0.00222 2.65141 R19 2.63556 0.00018 0.00036 0.00113 0.00149 2.63705 R20 2.05094 0.00002 0.00019 0.00011 0.00030 2.05125 R21 2.63784 -0.00032 -0.00095 -0.00061 -0.00156 2.63628 R22 2.05440 -0.00001 -0.00007 -0.00003 -0.00010 2.05430 R23 2.63602 -0.00006 0.00040 0.00085 0.00125 2.63728 R24 2.05369 0.00000 -0.00007 0.00002 -0.00005 2.05364 R25 2.63877 -0.00013 -0.00099 -0.00081 -0.00181 2.63696 R26 2.05417 0.00004 -0.00005 0.00016 0.00011 2.05427 R27 2.05235 -0.00045 -0.00017 0.00006 -0.00012 2.05223 R28 1.83567 -0.00035 -0.00026 -0.00131 -0.00157 1.83410 A1 2.01664 0.00186 -0.00057 -0.00153 -0.00211 2.01453 A2 1.93733 -0.00098 -0.00231 0.00268 0.00035 1.93769 A3 1.87446 -0.00028 0.00155 -0.00205 -0.00049 1.87397 A4 1.93627 -0.00015 -0.00088 0.00126 0.00037 1.93663 A5 1.87910 -0.00077 -0.00116 0.00293 0.00176 1.88087 A6 1.80564 0.00014 0.00411 -0.00367 0.00043 1.80607 A7 1.91460 -0.00004 -0.00083 0.00067 -0.00017 1.91443 A8 1.95267 0.00072 -0.00030 -0.00106 -0.00136 1.95131 A9 1.86945 -0.00018 -0.00018 0.00192 0.00174 1.87118 A10 1.96571 -0.00086 0.00066 0.00055 0.00121 1.96692 A11 1.86723 0.00017 -0.00080 0.00035 -0.00045 1.86679 A12 1.88945 0.00020 0.00143 -0.00234 -0.00091 1.88854 A13 2.00163 -0.00011 0.00029 -0.00091 -0.00062 2.00102 A14 1.88975 0.00000 -0.00003 0.00074 0.00070 1.89045 A15 1.89865 0.00019 -0.00024 0.00166 0.00142 1.90008 A16 1.89681 0.00009 -0.00093 0.00022 -0.00071 1.89610 A17 1.92242 -0.00012 0.00002 -0.00180 -0.00178 1.92064 A18 1.84814 -0.00004 0.00096 0.00020 0.00116 1.84929 A19 1.93182 -0.00003 -0.00016 -0.00032 -0.00048 1.93134 A20 1.95731 0.00007 -0.00011 0.00043 0.00032 1.95764 A21 1.94420 -0.00006 -0.00006 -0.00064 -0.00070 1.94350 A22 1.87190 -0.00001 0.00007 0.00005 0.00012 1.87202 A23 1.87622 0.00004 0.00005 0.00037 0.00042 1.87664 A24 1.87871 0.00000 0.00023 0.00014 0.00037 1.87908 A25 1.94479 -0.00022 0.00003 -0.00124 -0.00120 1.94359 A26 1.93507 0.00010 -0.00244 0.00092 -0.00152 1.93355 A27 1.94566 0.00053 0.00003 -0.00125 -0.00122 1.94444 A28 1.87099 -0.00010 0.00287 -0.00006 0.00281 1.87380 A29 1.87631 -0.00005 -0.00042 0.00106 0.00064 1.87695 A30 1.88792 -0.00030 0.00009 0.00067 0.00075 1.88868 A31 2.07815 -0.00077 0.00247 0.00385 0.00630 2.08445 A32 2.14203 0.00135 -0.00253 -0.00387 -0.00641 2.13562 A33 2.06220 -0.00058 0.00021 -0.00013 0.00007 2.06227 A34 2.11232 0.00035 0.00000 -0.00009 -0.00010 2.11222 A35 2.07245 -0.00004 0.00056 0.00127 0.00181 2.07426 A36 2.09838 -0.00031 -0.00056 -0.00116 -0.00174 2.09665 A37 2.09829 0.00012 -0.00017 0.00045 0.00029 2.09857 A38 2.08917 -0.00012 -0.00003 -0.00090 -0.00093 2.08824 A39 2.09571 0.00001 0.00019 0.00047 0.00066 2.09637 A40 2.08307 -0.00014 0.00010 -0.00026 -0.00016 2.08291 A41 2.10023 0.00013 -0.00003 0.00070 0.00067 2.10090 A42 2.09988 0.00001 -0.00006 -0.00044 -0.00051 2.09937 A43 2.10043 0.00002 0.00024 -0.00030 -0.00007 2.10037 A44 2.09692 -0.00010 -0.00026 -0.00059 -0.00085 2.09607 A45 2.08582 0.00009 0.00001 0.00090 0.00092 2.08674 A46 2.11005 0.00024 -0.00036 0.00032 -0.00004 2.11001 A47 2.09852 0.00014 -0.00036 -0.00066 -0.00103 2.09749 A48 2.07460 -0.00038 0.00072 0.00035 0.00107 2.07567 A49 1.86884 -0.00008 0.00014 -0.00184 -0.00170 1.86714 D1 3.00398 -0.00026 0.00116 0.00927 0.01043 3.01441 D2 -1.08459 -0.00089 0.00116 0.00972 0.01088 -1.07371 D3 0.98330 -0.00034 0.00262 0.00747 0.01009 0.99339 D4 -1.05516 0.00022 -0.00267 0.01213 0.00946 -1.04570 D5 1.13945 -0.00040 -0.00266 0.01258 0.00992 1.14937 D6 -3.07585 0.00014 -0.00120 0.01032 0.00913 -3.06672 D7 0.90703 -0.00026 0.00187 0.00801 0.00988 0.91691 D8 3.10165 -0.00088 0.00188 0.00845 0.01034 3.11198 D9 -1.11365 -0.00034 0.00334 0.00620 0.00954 -1.10410 D10 2.68719 -0.00038 -0.02063 -0.04921 -0.06984 2.61736 D11 -0.49837 -0.00061 -0.01774 -0.05328 -0.07102 -0.56939 D12 0.46262 -0.00045 -0.01610 -0.05277 -0.06887 0.39375 D13 -2.72294 -0.00069 -0.01321 -0.05684 -0.07005 -2.79299 D14 -1.50158 -0.00012 -0.01987 -0.05066 -0.07053 -1.57211 D15 1.59604 -0.00035 -0.01698 -0.05473 -0.07171 1.52433 D16 -1.30676 -0.00061 0.00468 0.02887 0.03355 -1.27320 D17 0.96044 0.00097 0.00125 0.03004 0.03130 0.99173 D18 2.97089 0.00008 0.00171 0.03203 0.03374 3.00463 D19 -3.01028 0.00008 0.00744 -0.00894 -0.00150 -3.01178 D20 -0.88914 0.00012 0.00641 -0.00872 -0.00230 -0.89144 D21 1.11167 0.00017 0.00740 -0.00723 0.00017 1.11184 D22 1.08576 -0.00020 0.00799 -0.00847 -0.00048 1.08528 D23 -3.07628 -0.00016 0.00696 -0.00824 -0.00128 -3.07757 D24 -1.07547 -0.00011 0.00794 -0.00676 0.00119 -1.07428 D25 -0.98820 -0.00006 0.00636 -0.00614 0.00022 -0.98798 D26 1.13295 -0.00001 0.00533 -0.00592 -0.00058 1.13236 D27 3.13376 0.00004 0.00632 -0.00443 0.00189 3.13565 D28 3.04733 0.00029 0.01241 0.02326 0.03567 3.08300 D29 -1.15341 0.00009 0.01443 0.02298 0.03740 -1.11601 D30 0.95103 0.00014 0.01290 0.02361 0.03651 0.98753 D31 -1.06958 0.00013 0.01158 0.02374 0.03532 -1.03426 D32 1.01287 -0.00006 0.01360 0.02346 0.03706 1.04992 D33 3.11730 -0.00002 0.01206 0.02409 0.03616 -3.12973 D34 0.99136 -0.00004 0.01191 0.02299 0.03491 1.02626 D35 3.07381 -0.00024 0.01393 0.02271 0.03664 3.11044 D36 -1.10494 -0.00019 0.01240 0.02334 0.03574 -1.06920 D37 3.05568 -0.00001 -0.00335 0.01000 0.00665 3.06233 D38 -1.13781 0.00000 -0.00344 0.01013 0.00669 -1.13112 D39 0.96920 0.00000 -0.00327 0.01016 0.00689 0.97609 D40 0.93840 -0.00001 -0.00281 0.00949 0.00668 0.94508 D41 3.02810 0.00000 -0.00290 0.00963 0.00672 3.03482 D42 -1.14808 0.00000 -0.00273 0.00966 0.00693 -1.14115 D43 -1.07898 0.00006 -0.00344 0.01011 0.00668 -1.07231 D44 1.01072 0.00007 -0.00353 0.01025 0.00672 1.01743 D45 3.11772 0.00007 -0.00336 0.01028 0.00692 3.12464 D46 3.10437 -0.00002 0.00246 -0.00077 0.00167 3.10603 D47 -0.02873 -0.00013 0.00811 -0.00326 0.00485 -0.02388 D48 0.00473 0.00016 -0.00024 0.00321 0.00297 0.00770 D49 -3.12836 0.00005 0.00541 0.00073 0.00615 -3.12221 D50 -3.10196 0.00009 -0.00174 0.00071 -0.00104 -3.10300 D51 0.04611 -0.00011 -0.00051 -0.00104 -0.00157 0.04454 D52 -0.00396 -0.00015 0.00117 -0.00323 -0.00205 -0.00602 D53 -3.13907 -0.00035 0.00240 -0.00499 -0.00259 3.14152 D54 -0.00257 -0.00005 -0.00070 -0.00038 -0.00108 -0.00365 D55 -3.13873 -0.00010 0.00039 -0.00439 -0.00400 3.14045 D56 3.13040 0.00006 -0.00643 0.00215 -0.00428 3.12612 D57 -0.00577 0.00002 -0.00535 -0.00186 -0.00720 -0.01297 D58 -0.00047 -0.00007 0.00071 -0.00250 -0.00179 -0.00226 D59 3.14158 0.00000 0.00008 -0.00115 -0.00106 3.14052 D60 3.13568 -0.00003 -0.00038 0.00152 0.00114 3.13681 D61 -0.00546 0.00005 -0.00101 0.00288 0.00187 -0.00359 D62 0.00122 0.00008 0.00021 0.00249 0.00270 0.00393 D63 3.13785 0.00015 -0.00060 0.00426 0.00366 3.14151 D64 -3.14082 0.00001 0.00084 0.00113 0.00197 -3.13885 D65 -0.00419 0.00008 0.00002 0.00290 0.00292 -0.00127 D66 0.00104 0.00003 -0.00117 0.00041 -0.00077 0.00028 D67 3.13624 0.00023 -0.00238 0.00214 -0.00025 3.13599 D68 -3.13562 -0.00004 -0.00036 -0.00135 -0.00171 -3.13733 D69 -0.00042 0.00016 -0.00157 0.00038 -0.00119 -0.00161 Item Value Threshold Converged? Maximum Force 0.001858 0.000450 NO RMS Force 0.000364 0.000300 NO Maximum Displacement 0.201817 0.001800 NO RMS Displacement 0.045206 0.001200 NO Predicted change in Energy=-7.657874D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.140048 -0.074142 0.144338 2 6 0 -0.034092 0.179449 1.671368 3 6 0 1.416747 -0.061510 2.139010 4 6 0 1.614394 -0.017583 3.658971 5 1 0 2.646548 -0.275325 3.922247 6 1 0 1.411645 0.975875 4.073535 7 1 0 0.955112 -0.731987 4.168551 8 1 0 1.739278 -1.045861 1.771099 9 1 0 2.071854 0.671036 1.653661 10 6 0 -0.557687 1.572227 2.056401 11 1 0 -0.534698 1.721006 3.139956 12 1 0 0.059768 2.358934 1.604700 13 1 0 -1.592062 1.716238 1.725194 14 1 0 -0.661290 -0.573516 2.170579 15 6 0 -1.558140 -0.042417 -0.430086 16 6 0 -1.755551 0.370148 -1.755938 17 6 0 -3.028990 0.371620 -2.326618 18 6 0 -4.132959 -0.044699 -1.582226 19 6 0 -3.949921 -0.464481 -0.263917 20 6 0 -2.676097 -0.463431 0.305793 21 1 0 -2.560770 -0.789743 1.335164 22 1 0 -4.801587 -0.791325 0.327328 23 1 0 -5.125780 -0.043483 -2.024166 24 1 0 -3.156564 0.696897 -3.356028 25 1 0 -0.895816 0.680773 -2.341274 26 8 0 0.727830 0.803437 -0.583950 27 1 0 0.330775 1.688356 -0.548507 28 1 0 0.279147 -1.070277 -0.052556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551566 0.000000 3 C 2.530313 1.543270 0.000000 4 C 3.928602 2.589767 1.533387 0.000000 5 H 4.698743 3.529745 2.176709 1.095941 0.000000 6 H 4.353030 2.914593 2.195126 1.095413 1.764476 7 H 4.222135 2.836399 2.186706 1.097587 1.769225 8 H 2.668793 2.157816 1.099241 2.153372 2.458516 9 H 2.779543 2.162633 1.096062 2.169040 2.524352 10 C 2.557525 1.536955 2.564041 3.132676 4.142698 11 H 3.514546 2.187180 2.826198 2.812591 3.836358 12 H 2.844721 2.182523 2.825850 3.504957 4.359103 13 H 2.795159 2.189039 3.519171 4.126377 5.172927 14 H 2.150981 1.099793 2.140417 2.775448 3.754870 15 C 1.530344 2.605390 3.930721 5.175517 6.056108 16 C 2.533434 3.840080 5.041866 6.389687 7.213660 17 C 3.827573 4.999024 6.316170 7.585498 8.466320 18 C 4.350314 5.238018 6.681849 7.778364 8.735795 19 C 3.851515 4.415166 5.893858 6.822783 7.814930 20 C 2.570828 3.042742 4.502621 5.463598 6.437753 21 H 2.791066 2.726989 4.122758 4.840280 5.837276 22 H 4.719935 5.047559 6.517860 7.270718 8.286399 23 H 5.436991 6.295392 7.754806 8.816386 9.788905 24 H 4.684701 5.940731 7.189282 8.513679 9.359198 25 H 2.705430 4.134633 5.096261 6.541544 7.259074 26 O 1.433095 2.460965 2.938920 4.411627 5.015079 27 H 1.951437 2.708833 3.385870 4.718133 5.404303 28 H 1.098534 2.152173 2.667341 4.082461 4.694209 6 7 8 9 10 6 H 0.000000 7 H 1.770379 0.000000 8 H 3.081553 2.541891 0.000000 9 H 2.526774 3.088730 1.752750 0.000000 10 C 2.881446 3.472627 3.494542 2.808706 0.000000 11 H 2.283647 3.048724 3.834096 3.178935 1.093963 12 H 3.136171 4.114458 3.800141 2.626764 1.097357 13 H 3.883954 4.295567 4.327716 3.810755 1.095614 14 H 3.212307 2.574832 2.478996 3.047325 2.151275 15 C 5.489912 5.285773 4.089631 4.245925 3.128992 16 C 6.661890 6.607720 5.163225 5.134679 4.172984 17 C 7.813214 7.699236 6.444914 6.476951 5.172973 18 C 7.985727 7.709233 6.835955 7.034412 5.351320 19 C 7.045175 6.616470 6.070113 6.420925 4.586861 20 C 5.742571 5.308362 4.688484 5.064268 3.419969 21 H 5.137720 4.515844 4.329671 4.867908 3.179847 22 H 7.467350 6.920845 6.703147 7.151353 5.156235 23 H 8.997720 8.706379 7.908086 8.114363 6.334747 24 H 8.726096 8.692921 7.300267 7.241133 6.067515 25 H 6.823579 6.913729 5.180405 4.976613 4.499840 26 O 4.710573 4.999545 3.160567 2.613587 3.035629 27 H 4.799915 5.338398 3.852324 2.985942 2.754704 28 H 4.742775 4.288253 2.336300 3.026078 3.482932 11 12 13 14 15 11 H 0.000000 12 H 1.765603 0.000000 13 H 1.766237 1.776547 0.000000 14 H 2.494103 3.072362 2.511509 0.000000 15 C 4.111239 3.538991 2.781950 2.801761 0.000000 16 C 5.223512 4.306336 3.735903 4.183951 1.402521 17 C 6.158390 5.380065 4.504436 5.169532 2.435500 18 C 6.193884 5.789033 4.527260 5.139619 2.820838 19 C 5.294001 5.247951 3.777776 4.093134 2.434413 20 C 4.170112 4.139789 2.817940 2.747543 1.403067 21 H 3.696769 4.105366 2.714859 2.086312 2.163300 22 H 5.694649 5.931996 4.306153 4.537298 3.413867 23 H 7.131592 6.769799 5.444399 6.148861 3.907576 24 H 7.079603 6.141333 5.413459 6.195460 3.415066 25 H 5.590740 4.393185 4.253600 4.688823 2.148096 26 O 4.037745 2.766959 3.398125 3.378326 2.442295 27 H 3.788782 2.271436 2.977885 3.673376 2.564682 28 H 4.318071 3.814985 3.798222 2.464452 2.138843 16 17 18 19 20 16 C 0.000000 17 C 1.395466 0.000000 18 C 2.419575 1.395058 0.000000 19 C 2.781725 2.408716 1.395586 0.000000 20 C 2.406863 2.784139 2.421239 1.395420 0.000000 21 H 3.398328 3.869966 3.396768 2.143033 1.085995 22 H 3.868766 3.396758 2.156597 1.087075 2.150741 23 H 3.406095 2.158776 1.086741 2.158324 3.406760 24 H 2.151718 1.087090 2.156312 3.396964 3.871193 25 H 1.085472 2.155510 3.403169 3.867115 3.389036 26 O 2.780014 4.163779 5.034199 4.857097 3.739427 27 H 2.747419 4.022871 4.898670 4.800005 3.794903 28 H 3.019326 4.265465 4.781044 4.277461 3.038115 21 22 23 24 25 21 H 0.000000 22 H 2.457030 0.000000 23 H 4.292001 2.488753 0.000000 24 H 4.957050 4.299769 2.489946 0.000000 25 H 4.295426 4.954145 4.303220 2.478097 0.000000 26 O 4.127483 5.826504 6.087385 4.773288 2.395718 27 H 4.248555 5.766892 5.911922 4.585487 2.394527 28 H 3.173263 5.102547 5.844210 5.083299 3.112064 26 27 28 26 O 0.000000 27 H 0.970562 0.000000 28 H 1.998625 2.803335 0.000000 Stoichiometry C11H16O Framework group C1[X(C11H16O)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.489006 0.683887 -0.479926 2 6 0 1.598377 -0.309090 -0.043292 3 6 0 2.977893 0.227900 -0.479479 4 6 0 4.141078 -0.747883 -0.264712 5 1 0 5.072208 -0.334378 -0.668564 6 1 0 4.312627 -0.959269 0.796333 7 1 0 3.958185 -1.705104 -0.769664 8 1 0 2.926938 0.484228 -1.547202 9 1 0 3.174686 1.168760 0.047217 10 6 0 1.530052 -0.615805 1.461197 11 1 0 2.277010 -1.360964 1.750244 12 1 0 1.723794 0.288331 2.052123 13 1 0 0.546717 -1.006485 1.745434 14 1 0 1.430644 -1.246718 -0.593079 15 6 0 -0.947033 0.199267 -0.268051 16 6 0 -1.959544 1.135355 -0.011878 17 6 0 -3.286942 0.734273 0.144570 18 6 0 -3.630031 -0.614148 0.043396 19 6 0 -2.633568 -1.555577 -0.218204 20 6 0 -1.306417 -1.152972 -0.372401 21 1 0 -0.548799 -1.905488 -0.570186 22 1 0 -2.887180 -2.609528 -0.299452 23 1 0 -4.662926 -0.929016 0.165844 24 1 0 -4.053737 1.478707 0.343586 25 1 0 -1.696738 2.186538 0.052912 26 8 0 0.688525 1.971969 0.115723 27 1 0 0.457662 1.888827 1.054755 28 1 0 0.623484 0.874557 -1.553396 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1052136 0.4935767 0.4376035 Standard basis: 6-31G(d) (6D, 7F) There are 212 symmetry adapted cartesian basis functions of A symmetry. There are 212 symmetry adapted basis functions of A symmetry. 212 basis functions, 400 primitive gaussians, 212 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 696.0934935584 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 212 RedAO= T EigKep= 4.54D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Initial guess from the checkpoint file: "/scratch/webmo-13362/385173/Gau-23057.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.008688 0.000427 0.000918 Ang= 1.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -504.026130610 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0098 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 0.000316819 0.000981165 -0.000316251 2 6 0.000371387 -0.000374821 -0.000169525 3 6 -0.000478895 0.000108843 0.000564712 4 6 -0.000061486 -0.000104584 -0.000360419 5 1 0.000020097 -0.000004783 0.000007839 6 1 0.000039340 0.000020012 0.000062956 7 1 -0.000005076 0.000007797 0.000056157 8 1 -0.000026183 0.000125895 -0.000171921 9 1 0.000267916 0.000082280 -0.000173858 10 6 -0.000308199 -0.000690705 -0.000125513 11 1 0.000195856 0.000296555 0.000002822 12 1 0.000119098 0.000678880 0.000448844 13 1 0.000645844 0.000316168 0.000048813 14 1 -0.000124080 0.000116590 -0.000091353 15 6 -0.000595694 -0.000602657 0.000353406 16 6 0.000065657 -0.000192231 -0.000021262 17 6 -0.000049332 0.000078667 0.000094548 18 6 -0.000057440 0.000019210 -0.000049255 19 6 -0.000152956 -0.000011473 0.000065088 20 6 -0.000129326 -0.000025540 -0.000421679 21 1 -0.000251751 -0.000404814 -0.000400866 22 1 -0.000031319 0.000015996 -0.000015669 23 1 -0.000023066 -0.000031490 0.000003968 24 1 0.000027708 -0.000050264 -0.000045030 25 1 -0.000194249 -0.000002799 0.000126078 26 8 0.000137030 -0.001063422 0.000406068 27 1 0.000033664 0.000575112 0.000018031 28 1 0.000248639 0.000136415 0.000103271 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063422 RMS 0.000300910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001388881 RMS 0.000331106 Search for a local minimum. Step number 9 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -1.01D-04 DEPred=-7.66D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 2.15D-01 DXNew= 2.4000D+00 6.4649D-01 Trust test= 1.33D+00 RLast= 2.15D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00129 0.00237 0.00252 0.00308 0.00480 Eigenvalues --- 0.00942 0.01343 0.01711 0.01764 0.01765 Eigenvalues --- 0.01765 0.01765 0.01767 0.01790 0.02013 Eigenvalues --- 0.03235 0.03692 0.04422 0.04647 0.04859 Eigenvalues --- 0.05139 0.05292 0.05388 0.05437 0.05474 Eigenvalues --- 0.07001 0.08582 0.08688 0.12452 0.15489 Eigenvalues --- 0.15727 0.15863 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16010 0.16025 0.16068 0.16239 Eigenvalues --- 0.16579 0.17326 0.18113 0.19025 0.21968 Eigenvalues --- 0.21999 0.22600 0.23252 0.23662 0.26670 Eigenvalues --- 0.28333 0.28614 0.29010 0.31085 0.31739 Eigenvalues --- 0.34361 0.34506 0.34725 0.34794 0.34811 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34843 0.34857 0.35007 0.35433 Eigenvalues --- 0.38081 0.38326 0.40697 0.41406 0.41556 Eigenvalues --- 0.41881 0.42457 0.62276 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-3.10148119D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.29675 0.03826 -0.21125 -0.12376 Iteration 1 RMS(Cart)= 0.04505613 RMS(Int)= 0.00057891 Iteration 2 RMS(Cart)= 0.00098172 RMS(Int)= 0.00000721 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93203 0.00022 0.00231 0.00201 0.00431 2.93634 R2 2.89193 0.00139 -0.00180 0.00220 0.00040 2.89233 R3 2.70816 -0.00041 -0.00001 -0.00056 -0.00057 2.70758 R4 2.07593 -0.00005 0.00019 -0.00024 -0.00005 2.07588 R5 2.91636 -0.00027 0.00077 0.00030 0.00106 2.91742 R6 2.90442 0.00042 -0.00049 0.00054 0.00005 2.90447 R7 2.07831 -0.00005 0.00001 -0.00047 -0.00046 2.07785 R8 2.89768 -0.00024 0.00097 -0.00010 0.00087 2.89855 R9 2.07727 -0.00006 0.00000 -0.00042 -0.00042 2.07684 R10 2.07126 0.00029 -0.00080 0.00034 -0.00047 2.07079 R11 2.07103 0.00002 -0.00003 -0.00005 -0.00008 2.07095 R12 2.07003 0.00004 -0.00013 -0.00018 -0.00031 2.06972 R13 2.07414 0.00002 -0.00004 -0.00015 -0.00019 2.07395 R14 2.06729 0.00004 -0.00012 -0.00032 -0.00043 2.06686 R15 2.07370 0.00037 -0.00094 0.00052 -0.00042 2.07328 R16 2.07041 -0.00058 0.00009 -0.00082 -0.00073 2.06968 R17 2.65038 0.00001 -0.00124 -0.00098 -0.00221 2.64817 R18 2.65141 0.00035 0.00110 0.00177 0.00287 2.65429 R19 2.63705 0.00008 0.00096 0.00136 0.00232 2.63937 R20 2.05125 -0.00023 0.00021 -0.00041 -0.00021 2.05104 R21 2.63628 -0.00011 -0.00125 -0.00034 -0.00158 2.63469 R22 2.05430 0.00002 -0.00007 0.00007 0.00000 2.05430 R23 2.63728 -0.00015 0.00089 0.00096 0.00184 2.63912 R24 2.05364 0.00002 -0.00006 0.00008 0.00002 2.05366 R25 2.63696 0.00016 -0.00140 -0.00007 -0.00147 2.63549 R26 2.05427 0.00001 0.00000 0.00012 0.00012 2.05439 R27 2.05223 -0.00028 -0.00009 -0.00016 -0.00025 2.05198 R28 1.83410 0.00051 -0.00024 0.00172 0.00148 1.83558 A1 2.01453 0.00110 -0.00153 -0.00170 -0.00323 2.01130 A2 1.93769 -0.00095 -0.00250 -0.00009 -0.00258 1.93510 A3 1.87397 -0.00013 0.00116 -0.00234 -0.00117 1.87279 A4 1.93663 0.00048 0.00081 0.00392 0.00471 1.94134 A5 1.88087 -0.00062 -0.00057 0.00080 0.00021 1.88108 A6 1.80607 -0.00002 0.00331 -0.00073 0.00257 1.80863 A7 1.91443 -0.00023 -0.00087 -0.00026 -0.00113 1.91330 A8 1.95131 0.00086 -0.00092 0.00162 0.00069 1.95200 A9 1.87118 -0.00030 0.00052 -0.00125 -0.00073 1.87046 A10 1.96692 -0.00067 0.00066 0.00046 0.00111 1.96803 A11 1.86679 0.00027 -0.00086 0.00152 0.00066 1.86745 A12 1.88854 0.00007 0.00153 -0.00222 -0.00069 1.88785 A13 2.00102 0.00019 -0.00036 0.00034 -0.00002 2.00100 A14 1.89045 -0.00018 0.00026 -0.00116 -0.00090 1.88955 A15 1.90008 0.00002 0.00019 0.00146 0.00164 1.90172 A16 1.89610 0.00005 -0.00075 -0.00014 -0.00090 1.89521 A17 1.92064 -0.00006 -0.00030 -0.00026 -0.00056 1.92008 A18 1.84929 -0.00005 0.00109 -0.00031 0.00078 1.85007 A19 1.93134 -0.00003 -0.00034 -0.00048 -0.00082 1.93052 A20 1.95764 0.00006 -0.00006 -0.00009 -0.00015 1.95749 A21 1.94350 0.00007 -0.00015 -0.00001 -0.00017 1.94334 A22 1.87202 -0.00004 0.00016 -0.00011 0.00005 1.87208 A23 1.87664 -0.00002 0.00014 0.00041 0.00055 1.87719 A24 1.87908 -0.00005 0.00028 0.00032 0.00060 1.87968 A25 1.94359 0.00005 -0.00035 -0.00030 -0.00065 1.94294 A26 1.93355 0.00067 -0.00302 0.00358 0.00055 1.93411 A27 1.94444 0.00036 -0.00044 -0.00052 -0.00096 1.94348 A28 1.87380 -0.00061 0.00367 -0.00363 0.00004 1.87384 A29 1.87695 -0.00010 -0.00012 0.00082 0.00070 1.87764 A30 1.88868 -0.00044 0.00052 -0.00013 0.00038 1.88906 A31 2.08445 -0.00058 0.00495 0.00335 0.00828 2.09273 A32 2.13562 0.00120 -0.00510 -0.00247 -0.00759 2.12803 A33 2.06227 -0.00062 0.00021 -0.00093 -0.00073 2.06154 A34 2.11222 0.00033 -0.00010 0.00037 0.00026 2.11247 A35 2.07426 -0.00015 0.00098 0.00081 0.00176 2.07603 A36 2.09665 -0.00018 -0.00090 -0.00119 -0.00212 2.09453 A37 2.09857 0.00011 -0.00003 0.00045 0.00042 2.09900 A38 2.08824 -0.00007 -0.00032 -0.00067 -0.00099 2.08725 A39 2.09637 -0.00004 0.00035 0.00022 0.00056 2.09693 A40 2.08291 -0.00016 0.00001 -0.00043 -0.00042 2.08249 A41 2.10090 0.00011 0.00019 0.00062 0.00080 2.10170 A42 2.09937 0.00005 -0.00020 -0.00018 -0.00038 2.09899 A43 2.10037 0.00002 0.00019 -0.00022 -0.00004 2.10033 A44 2.09607 -0.00004 -0.00047 -0.00045 -0.00091 2.09517 A45 2.08674 0.00002 0.00027 0.00067 0.00095 2.08768 A46 2.11001 0.00032 -0.00028 0.00076 0.00047 2.11048 A47 2.09749 0.00014 -0.00082 -0.00006 -0.00088 2.09661 A48 2.07567 -0.00046 0.00110 -0.00068 0.00041 2.07609 A49 1.86714 0.00041 -0.00061 0.00250 0.00189 1.86902 D1 3.01441 -0.00043 0.00582 0.00002 0.00584 3.02025 D2 -1.07371 -0.00086 0.00534 0.00160 0.00694 -1.06677 D3 0.99339 -0.00047 0.00700 -0.00096 0.00604 0.99943 D4 -1.04570 0.00031 0.00338 0.00398 0.00737 -1.03833 D5 1.14937 -0.00011 0.00290 0.00556 0.00847 1.15783 D6 -3.06672 0.00028 0.00456 0.00300 0.00757 -3.05915 D7 0.91691 -0.00025 0.00668 0.00180 0.00848 0.92539 D8 3.11198 -0.00067 0.00620 0.00338 0.00958 3.12156 D9 -1.10410 -0.00029 0.00786 0.00081 0.00868 -1.09543 D10 2.61736 -0.00022 -0.04206 -0.03257 -0.07464 2.54272 D11 -0.56939 -0.00042 -0.04173 -0.03387 -0.07561 -0.64500 D12 0.39375 -0.00025 -0.03799 -0.03452 -0.07250 0.32126 D13 -2.79299 -0.00046 -0.03765 -0.03582 -0.07346 -2.86646 D14 -1.57211 -0.00014 -0.04199 -0.03607 -0.07806 -1.65017 D15 1.52433 -0.00034 -0.04165 -0.03737 -0.07903 1.44531 D16 -1.27320 -0.00048 0.00320 0.03402 0.03722 -1.23598 D17 0.99173 0.00062 -0.00026 0.03488 0.03460 1.02634 D18 3.00463 0.00011 0.00119 0.03716 0.03836 3.04298 D19 -3.01178 0.00029 0.00615 0.01143 0.01758 -2.99420 D20 -0.89144 0.00035 0.00514 0.01061 0.01575 -0.87570 D21 1.11184 0.00021 0.00666 0.01038 0.01704 1.12889 D22 1.08528 -0.00017 0.00755 0.00917 0.01673 1.10201 D23 -3.07757 -0.00010 0.00654 0.00835 0.01489 -3.06267 D24 -1.07428 -0.00025 0.00806 0.00813 0.01619 -1.05809 D25 -0.98798 -0.00003 0.00585 0.01065 0.01650 -0.97147 D26 1.13236 0.00003 0.00484 0.00983 0.01467 1.14703 D27 3.13565 -0.00011 0.00636 0.00961 0.01597 -3.13157 D28 3.08300 0.00017 0.02159 -0.01528 0.00631 3.08931 D29 -1.11601 -0.00012 0.02398 -0.01767 0.00631 -1.10970 D30 0.98753 0.00001 0.02227 -0.01575 0.00652 0.99405 D31 -1.03426 0.00001 0.02021 -0.01402 0.00620 -1.02806 D32 1.04992 -0.00028 0.02261 -0.01641 0.00620 1.05612 D33 -3.12973 -0.00014 0.02090 -0.01449 0.00641 -3.12332 D34 1.02626 -0.00001 0.02053 -0.01330 0.00723 1.03349 D35 3.11044 -0.00030 0.02292 -0.01569 0.00723 3.11767 D36 -1.06920 -0.00016 0.02121 -0.01377 0.00744 -1.06176 D37 3.06233 -0.00006 -0.00151 -0.00308 -0.00459 3.05774 D38 -1.13112 -0.00009 -0.00157 -0.00361 -0.00518 -1.13630 D39 0.97609 -0.00006 -0.00136 -0.00326 -0.00463 0.97146 D40 0.94508 0.00000 -0.00105 -0.00170 -0.00275 0.94233 D41 3.03482 -0.00003 -0.00111 -0.00223 -0.00334 3.03148 D42 -1.14115 0.00000 -0.00090 -0.00188 -0.00279 -1.14394 D43 -1.07231 0.00006 -0.00176 -0.00110 -0.00287 -1.07517 D44 1.01743 0.00003 -0.00183 -0.00163 -0.00346 1.01397 D45 3.12464 0.00006 -0.00162 -0.00129 -0.00291 3.12174 D46 3.10603 -0.00002 0.00185 0.00091 0.00273 3.10876 D47 -0.02388 -0.00009 0.00805 0.00203 0.01007 -0.01381 D48 0.00770 0.00013 0.00165 0.00220 0.00385 0.01155 D49 -3.12221 0.00006 0.00785 0.00332 0.01119 -3.11102 D50 -3.10300 0.00007 -0.00089 -0.00122 -0.00214 -3.10514 D51 0.04454 -0.00011 -0.00019 -0.00393 -0.00414 0.04040 D52 -0.00602 -0.00013 -0.00046 -0.00240 -0.00286 -0.00888 D53 3.14152 -0.00031 0.00024 -0.00511 -0.00486 3.13666 D54 -0.00365 -0.00005 -0.00135 -0.00083 -0.00219 -0.00583 D55 3.14045 -0.00001 -0.00109 0.00038 -0.00072 3.13973 D56 3.12612 0.00002 -0.00764 -0.00195 -0.00958 3.11654 D57 -0.01297 0.00006 -0.00738 -0.00074 -0.00811 -0.02108 D58 -0.00226 -0.00004 -0.00017 -0.00040 -0.00057 -0.00283 D59 3.14052 0.00004 -0.00008 0.00090 0.00082 3.14133 D60 3.13681 -0.00008 -0.00043 -0.00162 -0.00205 3.13477 D61 -0.00359 0.00000 -0.00034 -0.00032 -0.00066 -0.00426 D62 0.00393 0.00003 0.00134 0.00020 0.00154 0.00547 D63 3.14151 0.00010 0.00104 0.00196 0.00299 -3.13868 D64 -3.13885 -0.00004 0.00126 -0.00110 0.00016 -3.13869 D65 -0.00127 0.00003 0.00095 0.00066 0.00161 0.00034 D66 0.00028 0.00005 -0.00103 0.00124 0.00020 0.00048 D67 3.13599 0.00023 -0.00172 0.00391 0.00218 3.13817 D68 -3.13733 -0.00001 -0.00072 -0.00051 -0.00124 -3.13857 D69 -0.00161 0.00017 -0.00142 0.00216 0.00074 -0.00087 Item Value Threshold Converged? Maximum Force 0.001389 0.000450 NO RMS Force 0.000331 0.000300 NO Maximum Displacement 0.204923 0.001800 NO RMS Displacement 0.045074 0.001200 NO Predicted change in Energy=-7.046031D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.140423 -0.100215 0.146870 2 6 0 -0.036069 0.189276 1.669941 3 6 0 1.411157 -0.058690 2.146881 4 6 0 1.601499 -0.004920 3.667924 5 1 0 2.629336 -0.272720 3.937784 6 1 0 1.408868 0.994169 4.073237 7 1 0 0.931209 -0.707423 4.179466 8 1 0 1.726827 -1.048739 1.789117 9 1 0 2.075291 0.664308 1.660042 10 6 0 -0.544841 1.596557 2.020690 11 1 0 -0.516919 1.772019 3.099896 12 1 0 0.078483 2.365617 1.547701 13 1 0 -1.578456 1.741173 1.688651 14 1 0 -0.674034 -0.543929 2.184154 15 6 0 -1.557303 -0.055961 -0.430266 16 6 0 -1.766071 0.411677 -1.734686 17 6 0 -3.043723 0.425804 -2.298744 18 6 0 -4.138914 -0.035229 -1.569459 19 6 0 -3.944038 -0.513738 -0.271987 20 6 0 -2.668029 -0.524181 0.290791 21 1 0 -2.542805 -0.898183 1.302492 22 1 0 -4.789249 -0.878573 0.306271 23 1 0 -5.134175 -0.025157 -2.005781 24 1 0 -3.179069 0.795261 -3.312129 25 1 0 -0.913030 0.749759 -2.314370 26 8 0 0.748673 0.743415 -0.595215 27 1 0 0.387693 1.644279 -0.554626 28 1 0 0.259157 -1.109438 -0.022013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553847 0.000000 3 C 2.531634 1.543833 0.000000 4 C 3.929529 2.590613 1.533849 0.000000 5 H 4.698123 3.530006 2.176489 1.095897 0.000000 6 H 4.360543 2.917452 2.195305 1.095246 1.764341 7 H 4.216506 2.835033 2.186917 1.097485 1.769466 8 H 2.661446 2.157472 1.099018 2.152947 2.456319 9 H 2.789905 2.164160 1.095815 2.168855 2.524500 10 C 2.560037 1.536982 2.565480 3.144023 4.152692 11 H 3.516728 2.186564 2.824395 2.822740 3.844728 12 H 2.844394 2.182779 2.830600 3.526240 4.379518 13 H 2.799238 2.188079 3.519554 4.132611 5.178791 14 H 2.152243 1.099548 2.141231 2.769505 3.749804 15 C 1.530553 2.604835 3.931088 5.174534 6.054321 16 C 2.538704 3.825422 5.038113 6.379834 7.208670 17 C 3.832346 4.985217 6.312232 7.573952 8.459659 18 C 4.351774 5.232347 6.679447 7.770678 8.728994 19 C 3.848887 4.420128 5.893734 6.821640 7.809578 20 C 2.566954 3.055862 4.505720 5.468412 6.436294 21 H 2.782742 2.757048 4.129353 4.854734 5.838409 22 H 4.716231 5.058915 6.519592 7.273626 8.281929 23 H 5.438484 6.288689 7.751587 8.806852 9.780561 24 H 4.690407 5.921714 7.183328 8.497957 9.350904 25 H 2.716078 4.118001 5.094919 6.533012 7.258324 26 O 1.432792 2.460451 2.932805 4.411538 5.011737 27 H 1.953013 2.691711 3.353464 4.692879 5.374161 28 H 1.098507 2.153259 2.671194 4.078906 4.690186 6 7 8 9 10 6 H 0.000000 7 H 1.770552 0.000000 8 H 3.080873 2.542296 0.000000 9 H 2.525162 3.088375 1.752888 0.000000 10 C 2.897033 3.485306 3.494523 2.804326 0.000000 11 H 2.293708 3.067601 3.835259 3.165400 1.093733 12 H 3.166880 4.134840 3.799098 2.625703 1.097135 13 H 3.894659 4.300953 4.326499 3.809241 1.095228 14 H 3.205131 2.566088 2.484959 3.048495 2.150603 15 C 5.493859 5.278894 4.086169 4.252518 3.124593 16 C 6.644660 6.595824 5.172073 5.132647 4.122886 17 C 7.794277 7.684497 6.453141 6.475583 5.125679 18 C 7.979822 7.694682 6.834775 7.038136 5.335659 19 C 7.057503 6.604618 6.057481 6.430617 4.611318 20 C 5.764839 5.301876 4.672783 5.078035 3.463814 21 H 5.183989 4.514659 4.299910 4.888356 3.275881 22 H 7.490917 6.910468 6.684835 7.164850 5.203893 23 H 8.989155 8.689744 7.907106 8.117267 6.316994 24 H 8.696687 8.676200 7.313745 7.235187 6.001683 25 H 6.800917 6.906121 5.200197 4.973260 4.432310 26 O 4.721566 4.993579 3.139051 2.617700 3.040393 27 H 4.783572 5.313901 3.812973 2.951794 2.739370 28 H 4.745321 4.273838 2.331937 3.045296 3.484459 11 12 13 14 15 11 H 0.000000 12 H 1.765268 0.000000 13 H 1.766190 1.776301 0.000000 14 H 2.495373 3.071940 2.507029 0.000000 15 C 4.109253 3.528767 2.778479 2.802404 0.000000 16 C 5.175335 4.241972 3.677226 4.178880 1.401350 17 C 6.110839 5.320356 4.447080 5.162575 2.435724 18 C 6.179634 5.767772 4.508528 5.133593 2.821862 19 C 5.323479 5.270923 3.811128 4.089800 2.435388 20 C 4.217924 4.180202 2.876284 2.749769 1.404588 21 H 3.803269 4.193289 2.836422 2.096456 2.164024 22 H 5.751763 5.980028 4.368436 4.535793 3.415355 23 H 7.114551 6.746469 5.423273 6.141460 3.908607 24 H 7.011075 6.057691 5.335215 6.186902 3.414651 25 H 5.524147 4.302290 4.177304 4.686946 2.148050 26 O 4.039009 2.769980 3.409852 3.377313 2.446168 27 H 3.766985 2.244041 2.984530 3.662846 2.586366 28 H 4.318727 3.817415 3.798575 2.461264 2.139161 16 17 18 19 20 16 C 0.000000 17 C 1.396695 0.000000 18 C 2.420208 1.394220 0.000000 19 C 2.781981 2.408537 1.396561 0.000000 20 C 2.406640 2.783758 2.421385 1.394642 0.000000 21 H 3.397572 3.869465 3.397110 2.142484 1.085862 22 H 3.869089 3.396228 2.156972 1.087138 2.150676 23 H 3.407116 2.158514 1.086749 2.158976 3.406632 24 H 2.152214 1.087091 2.155902 3.397222 3.870804 25 H 1.085363 2.155237 3.402561 3.867138 3.389662 26 O 2.780717 4.169551 5.044199 4.868927 3.750422 27 H 2.747826 4.037480 4.933639 4.847763 3.841144 28 H 3.057547 4.295287 4.784511 4.252551 3.001465 21 22 23 24 25 21 H 0.000000 22 H 2.457509 0.000000 23 H 4.292091 2.488549 0.000000 24 H 4.956542 4.299677 2.490396 0.000000 25 H 4.295762 4.954220 4.302765 2.476394 0.000000 26 O 4.138836 5.840557 6.098222 4.776135 2.390981 27 H 4.301258 5.822942 5.948436 4.587640 2.364053 28 H 3.106434 5.064333 5.847994 5.125831 3.175774 26 27 28 26 O 0.000000 27 H 0.971345 0.000000 28 H 2.000313 2.807696 0.000000 Stoichiometry C11H16O Framework group C1[X(C11H16O)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.491511 0.665378 -0.513567 2 6 0 1.595304 -0.311464 -0.021775 3 6 0 2.979980 0.201736 -0.472017 4 6 0 4.135727 -0.776156 -0.225709 5 1 0 5.069147 -0.383615 -0.644792 6 1 0 4.307407 -0.952310 0.841558 7 1 0 3.943972 -1.748238 -0.697685 8 1 0 2.932057 0.423726 -1.547315 9 1 0 3.184511 1.156816 0.024774 10 6 0 1.513724 -0.549907 1.494405 11 1 0 2.260174 -1.278613 1.823119 12 1 0 1.699152 0.380240 2.045901 13 1 0 0.529008 -0.930622 1.785806 14 1 0 1.428015 -1.272368 -0.529402 15 6 0 -0.946501 0.195239 -0.281865 16 6 0 -1.948053 1.129795 0.013563 17 6 0 -3.274954 0.731491 0.190884 18 6 0 -3.627625 -0.611864 0.068941 19 6 0 -2.641547 -1.552837 -0.235364 20 6 0 -1.316553 -1.153749 -0.408989 21 1 0 -0.567630 -1.904720 -0.641911 22 1 0 -2.903871 -2.603053 -0.335879 23 1 0 -4.659254 -0.924603 0.206632 24 1 0 -4.032751 1.476139 0.421120 25 1 0 -1.682065 2.179536 0.086411 26 8 0 0.699559 1.979808 0.017359 27 1 0 0.498718 1.939188 0.966845 28 1 0 0.630856 0.798058 -1.595092 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0935009 0.4935323 0.4387039 Standard basis: 6-31G(d) (6D, 7F) There are 212 symmetry adapted cartesian basis functions of A symmetry. There are 212 symmetry adapted basis functions of A symmetry. 212 basis functions, 400 primitive gaussians, 212 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 695.9126822025 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 212 RedAO= T EigKep= 4.55D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Initial guess from the checkpoint file: "/scratch/webmo-13362/385173/Gau-23057.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 0.010810 0.000255 0.001274 Ang= 1.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -504.026214538 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0098 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 0.000507852 0.001613643 0.000099457 2 6 0.000556363 -0.000699696 -0.000761137 3 6 -0.000859283 -0.000040121 0.000954353 4 6 -0.000061760 -0.000043850 -0.000707590 5 1 0.000028781 -0.000001565 0.000083996 6 1 -0.000072889 0.000140929 0.000142737 7 1 -0.000010975 -0.000005177 0.000094234 8 1 0.000103602 0.000092996 -0.000268599 9 1 0.000291863 0.000096320 -0.000340569 10 6 -0.000224835 -0.001152705 -0.000264644 11 1 0.000240728 0.000368366 0.000159875 12 1 0.000220118 0.000866426 0.000476923 13 1 0.000358434 0.000324039 -0.000061755 14 1 -0.000181072 0.000146613 0.000018489 15 6 -0.001242350 -0.000936681 0.001153925 16 6 -0.000160228 -0.000218608 -0.000530461 17 6 0.000538705 0.000094365 0.000186907 18 6 -0.000100843 -0.000101888 0.000429768 19 6 -0.000360487 0.000053366 -0.000356802 20 6 0.000528512 0.000448138 -0.000774101 21 1 -0.000194965 -0.000421271 -0.000143895 22 1 0.000041706 0.000030353 0.000032877 23 1 0.000002805 -0.000015906 -0.000017261 24 1 0.000007412 -0.000067728 -0.000045042 25 1 -0.000102537 0.000169795 0.000282147 26 8 -0.000429797 -0.000897814 0.000266282 27 1 0.000159034 -0.000180283 -0.000009786 28 1 0.000416106 0.000337941 -0.000100330 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613643 RMS 0.000456798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001325661 RMS 0.000297162 Search for a local minimum. Step number 10 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -8.39D-05 DEPred=-7.05D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-01 DXNew= 2.4000D+00 6.1846D-01 Trust test= 1.19D+00 RLast= 2.06D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00067 0.00237 0.00273 0.00311 0.00499 Eigenvalues --- 0.00833 0.01325 0.01726 0.01765 0.01765 Eigenvalues --- 0.01765 0.01766 0.01767 0.01794 0.01963 Eigenvalues --- 0.03295 0.03680 0.04427 0.04626 0.04860 Eigenvalues --- 0.05218 0.05334 0.05392 0.05443 0.05476 Eigenvalues --- 0.06894 0.08542 0.08710 0.12449 0.15560 Eigenvalues --- 0.15727 0.15884 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16010 0.16035 0.16074 0.16261 Eigenvalues --- 0.16639 0.17454 0.17761 0.19673 0.21995 Eigenvalues --- 0.22013 0.22708 0.23565 0.24473 0.27625 Eigenvalues --- 0.28356 0.28667 0.29368 0.31586 0.32879 Eigenvalues --- 0.34460 0.34548 0.34719 0.34790 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34827 0.34851 0.34874 0.35063 0.36471 Eigenvalues --- 0.38132 0.38288 0.40928 0.41388 0.41860 Eigenvalues --- 0.41990 0.44286 0.57855 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.71718797D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.61006 -0.03143 -0.64425 0.07829 -0.01267 Iteration 1 RMS(Cart)= 0.07957437 RMS(Int)= 0.00178560 Iteration 2 RMS(Cart)= 0.00304901 RMS(Int)= 0.00000615 Iteration 3 RMS(Cart)= 0.00000387 RMS(Int)= 0.00000584 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93634 -0.00042 0.00467 -0.00084 0.00383 2.94017 R2 2.89233 0.00086 -0.00066 -0.00013 -0.00079 2.89154 R3 2.70758 -0.00094 -0.00123 -0.00261 -0.00384 2.70375 R4 2.07588 -0.00014 -0.00005 -0.00017 -0.00022 2.07566 R5 2.91742 -0.00060 0.00160 -0.00175 -0.00015 2.91727 R6 2.90447 0.00025 -0.00088 0.00006 -0.00082 2.90366 R7 2.07785 0.00002 -0.00034 -0.00033 -0.00067 2.07718 R8 2.89855 -0.00039 0.00098 -0.00075 0.00023 2.89879 R9 2.07684 0.00003 -0.00042 0.00009 -0.00033 2.07652 R10 2.07079 0.00039 -0.00062 0.00058 -0.00004 2.07075 R11 2.07095 0.00005 -0.00005 0.00008 0.00003 2.07098 R12 2.06972 0.00020 -0.00019 0.00042 0.00023 2.06994 R13 2.07395 0.00005 -0.00021 0.00010 -0.00011 2.07384 R14 2.06686 0.00022 -0.00046 0.00059 0.00013 2.06698 R15 2.07328 0.00053 -0.00057 0.00091 0.00034 2.07362 R16 2.06968 -0.00028 -0.00025 0.00001 -0.00024 2.06944 R17 2.64817 0.00006 -0.00274 -0.00085 -0.00359 2.64458 R18 2.65429 -0.00045 0.00300 -0.00085 0.00216 2.65644 R19 2.63937 -0.00044 0.00232 -0.00036 0.00196 2.64133 R20 2.05104 -0.00018 -0.00001 -0.00034 -0.00035 2.05069 R21 2.63469 0.00010 -0.00169 -0.00042 -0.00211 2.63259 R22 2.05430 0.00002 -0.00004 0.00002 -0.00001 2.05429 R23 2.63912 -0.00043 0.00186 0.00002 0.00188 2.64100 R24 2.05366 0.00000 0.00000 -0.00004 -0.00004 2.05362 R25 2.63549 0.00023 -0.00177 -0.00045 -0.00222 2.63327 R26 2.05439 -0.00002 0.00015 -0.00011 0.00004 2.05444 R27 2.05198 -0.00001 -0.00014 0.00059 0.00045 2.05243 R28 1.83558 -0.00023 0.00026 -0.00035 -0.00009 1.83549 A1 2.01130 0.00046 -0.00330 -0.00426 -0.00755 2.00375 A2 1.93510 -0.00011 -0.00128 0.00113 -0.00013 1.93497 A3 1.87279 -0.00004 -0.00129 0.00069 -0.00060 1.87220 A4 1.94134 0.00017 0.00398 0.00129 0.00525 1.94659 A5 1.88108 -0.00025 0.00130 0.00156 0.00283 1.88391 A6 1.80863 -0.00032 0.00092 0.00006 0.00095 1.80959 A7 1.91330 0.00012 -0.00069 0.00209 0.00140 1.91470 A8 1.95200 0.00061 -0.00045 0.00117 0.00072 1.95272 A9 1.87046 -0.00027 0.00068 -0.00152 -0.00084 1.86962 A10 1.96803 -0.00074 0.00113 -0.00042 0.00071 1.96874 A11 1.86745 0.00022 0.00026 0.00108 0.00135 1.86880 A12 1.88785 0.00007 -0.00091 -0.00258 -0.00349 1.88437 A13 2.00100 -0.00017 -0.00063 -0.00079 -0.00142 1.99957 A14 1.88955 0.00000 -0.00010 0.00060 0.00051 1.89005 A15 1.90172 0.00002 0.00185 -0.00103 0.00082 1.90254 A16 1.89521 0.00020 -0.00066 0.00212 0.00145 1.89666 A17 1.92008 0.00010 -0.00127 0.00039 -0.00088 1.91920 A18 1.85007 -0.00016 0.00094 -0.00133 -0.00039 1.84968 A19 1.93052 0.00008 -0.00078 0.00053 -0.00025 1.93027 A20 1.95749 0.00006 0.00009 -0.00012 -0.00003 1.95746 A21 1.94334 0.00008 -0.00044 0.00032 -0.00012 1.94321 A22 1.87208 -0.00006 0.00012 0.00001 0.00013 1.87220 A23 1.87719 -0.00008 0.00056 -0.00014 0.00042 1.87761 A24 1.87968 -0.00009 0.00053 -0.00064 -0.00011 1.87957 A25 1.94294 0.00006 -0.00111 0.00008 -0.00103 1.94191 A26 1.93411 0.00080 -0.00035 0.00378 0.00342 1.93753 A27 1.94348 0.00031 -0.00135 0.00004 -0.00131 1.94217 A28 1.87384 -0.00071 0.00134 -0.00444 -0.00310 1.87074 A29 1.87764 -0.00008 0.00089 0.00059 0.00148 1.87912 A30 1.88906 -0.00045 0.00076 -0.00031 0.00045 1.88951 A31 2.09273 -0.00106 0.00874 0.00184 0.01058 2.10331 A32 2.12803 0.00133 -0.00841 -0.00186 -0.01028 2.11775 A33 2.06154 -0.00027 -0.00044 0.00034 -0.00010 2.06144 A34 2.11247 0.00019 0.00007 -0.00006 0.00000 2.11247 A35 2.07603 -0.00022 0.00201 0.00007 0.00207 2.07810 A36 2.09453 0.00003 -0.00215 -0.00003 -0.00219 2.09234 A37 2.09900 0.00003 0.00047 -0.00004 0.00043 2.09943 A38 2.08725 -0.00001 -0.00115 -0.00021 -0.00136 2.08589 A39 2.09693 -0.00002 0.00069 0.00024 0.00093 2.09786 A40 2.08249 -0.00011 -0.00038 -0.00006 -0.00044 2.08205 A41 2.10170 0.00004 0.00089 0.00004 0.00093 2.10264 A42 2.09899 0.00006 -0.00051 0.00001 -0.00050 2.09849 A43 2.10033 -0.00003 -0.00010 -0.00012 -0.00022 2.10011 A44 2.09517 0.00006 -0.00100 0.00019 -0.00081 2.09436 A45 2.08768 -0.00003 0.00110 -0.00008 0.00103 2.08871 A46 2.11048 0.00018 0.00035 -0.00004 0.00030 2.11078 A47 2.09661 0.00018 -0.00117 0.00029 -0.00089 2.09573 A48 2.07609 -0.00036 0.00083 -0.00024 0.00059 2.07668 A49 1.86902 0.00013 0.00003 0.00263 0.00266 1.87169 D1 3.02025 -0.00021 0.01026 -0.00169 0.00858 3.02882 D2 -1.06677 -0.00064 0.01088 0.00020 0.01108 -1.05569 D3 0.99943 -0.00038 0.00994 -0.00322 0.00672 1.00615 D4 -1.03833 0.00030 0.01189 -0.00248 0.00941 -1.02892 D5 1.15783 -0.00012 0.01251 -0.00059 0.01192 1.16975 D6 -3.05915 0.00013 0.01156 -0.00401 0.00756 -3.05159 D7 0.92539 -0.00016 0.01164 -0.00148 0.01015 0.93554 D8 3.12156 -0.00058 0.01226 0.00041 0.01266 3.13422 D9 -1.09543 -0.00033 0.01131 -0.00301 0.00830 -1.08713 D10 2.54272 -0.00009 -0.08414 -0.04578 -0.12992 2.41280 D11 -0.64500 -0.00021 -0.08683 -0.03749 -0.12432 -0.76932 D12 0.32126 -0.00047 -0.08312 -0.04489 -0.12799 0.19326 D13 -2.86646 -0.00059 -0.08581 -0.03660 -0.12240 -2.98885 D14 -1.65017 -0.00003 -0.08695 -0.04649 -0.13344 -1.78361 D15 1.44531 -0.00015 -0.08964 -0.03820 -0.12785 1.31746 D16 -1.23598 -0.00029 0.03586 0.02527 0.06114 -1.17484 D17 1.02634 0.00038 0.03364 0.02151 0.05514 1.08148 D18 3.04298 -0.00002 0.03743 0.02395 0.06138 3.10436 D19 -2.99420 0.00010 0.00865 -0.00307 0.00558 -2.98862 D20 -0.87570 0.00026 0.00730 -0.00043 0.00687 -0.86883 D21 1.12889 0.00008 0.00932 -0.00221 0.00711 1.13600 D22 1.10201 -0.00024 0.00894 -0.00590 0.00304 1.10504 D23 -3.06267 -0.00009 0.00759 -0.00326 0.00433 -3.05834 D24 -1.05809 -0.00027 0.00961 -0.00504 0.00457 -1.05352 D25 -0.97147 -0.00003 0.00924 -0.00320 0.00604 -0.96543 D26 1.14703 0.00012 0.00789 -0.00055 0.00733 1.15437 D27 -3.13157 -0.00006 0.00991 -0.00233 0.00758 -3.12400 D28 3.08931 0.00005 0.02248 -0.02512 -0.00264 3.08666 D29 -1.10970 -0.00027 0.02320 -0.02815 -0.00496 -1.11465 D30 0.99405 -0.00009 0.02301 -0.02596 -0.00294 0.99111 D31 -1.02806 0.00012 0.02208 -0.02175 0.00033 -1.02774 D32 1.05612 -0.00020 0.02279 -0.02478 -0.00199 1.05413 D33 -3.12332 -0.00002 0.02261 -0.02259 0.00003 -3.12329 D34 1.03349 -0.00001 0.02248 -0.02234 0.00014 1.03364 D35 3.11767 -0.00033 0.02320 -0.02536 -0.00217 3.11551 D36 -1.06176 -0.00015 0.02302 -0.02317 -0.00016 -1.06192 D37 3.05774 0.00002 0.00133 0.00402 0.00535 3.06309 D38 -1.13630 0.00004 0.00101 0.00431 0.00532 -1.13098 D39 0.97146 0.00001 0.00144 0.00363 0.00507 0.97653 D40 0.94233 -0.00001 0.00237 0.00221 0.00458 0.94691 D41 3.03148 0.00001 0.00205 0.00250 0.00455 3.03603 D42 -1.14394 -0.00002 0.00248 0.00182 0.00430 -1.13964 D43 -1.07517 0.00001 0.00232 0.00238 0.00470 -1.07047 D44 1.01397 0.00003 0.00200 0.00268 0.00468 1.01865 D45 3.12174 0.00000 0.00243 0.00200 0.00443 3.12616 D46 3.10876 0.00001 0.00182 0.00577 0.00759 3.11635 D47 -0.01381 -0.00014 0.00734 0.00671 0.01407 0.00026 D48 0.01155 0.00008 0.00460 -0.00215 0.00245 0.01400 D49 -3.11102 -0.00007 0.01013 -0.00121 0.00893 -3.10209 D50 -3.10514 0.00006 -0.00114 -0.00563 -0.00677 -3.11191 D51 0.04040 -0.00011 -0.00298 -0.00819 -0.01117 0.02923 D52 -0.00888 -0.00008 -0.00358 0.00255 -0.00102 -0.00990 D53 3.13666 -0.00025 -0.00542 0.00000 -0.00542 3.13124 D54 -0.00583 -0.00002 -0.00205 0.00041 -0.00164 -0.00748 D55 3.13973 -0.00001 -0.00294 0.00250 -0.00045 3.13929 D56 3.11654 0.00013 -0.00761 -0.00054 -0.00813 3.10840 D57 -0.02108 0.00013 -0.00850 0.00155 -0.00694 -0.02802 D58 -0.00283 -0.00004 -0.00163 0.00098 -0.00066 -0.00348 D59 3.14133 0.00002 -0.00005 0.00057 0.00052 -3.14133 D60 3.13477 -0.00004 -0.00074 -0.00113 -0.00186 3.13290 D61 -0.00426 0.00001 0.00084 -0.00153 -0.00069 -0.00495 D62 0.00547 0.00003 0.00265 -0.00057 0.00207 0.00754 D63 -3.13868 0.00007 0.00428 -0.00138 0.00290 -3.13578 D64 -3.13869 -0.00002 0.00107 -0.00017 0.00090 -3.13779 D65 0.00034 0.00001 0.00271 -0.00098 0.00173 0.00207 D66 0.00048 0.00003 -0.00001 -0.00123 -0.00124 -0.00076 D67 3.13817 0.00020 0.00180 0.00130 0.00311 3.14128 D68 -3.13857 -0.00001 -0.00163 -0.00042 -0.00206 -3.14063 D69 -0.00087 0.00016 0.00018 0.00210 0.00229 0.00141 Item Value Threshold Converged? Maximum Force 0.001326 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.354051 0.001800 NO RMS Displacement 0.079767 0.001200 NO Predicted change in Energy=-9.540488D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.140887 -0.148934 0.149415 2 6 0 -0.037921 0.195260 1.663242 3 6 0 1.400888 -0.063639 2.159197 4 6 0 1.579092 0.036255 3.679504 5 1 0 2.601071 -0.236083 3.966591 6 1 0 1.396240 1.050318 4.051081 7 1 0 0.895091 -0.640629 4.207065 8 1 0 1.701624 -1.069617 1.835114 9 1 0 2.082311 0.631628 1.656173 10 6 0 -0.522258 1.622927 1.960171 11 1 0 -0.497792 1.835037 3.032930 12 1 0 0.117958 2.365937 1.468077 13 1 0 -1.550559 1.773581 1.614994 14 1 0 -0.694880 -0.504059 2.199512 15 6 0 -1.555866 -0.082779 -0.429185 16 6 0 -1.782842 0.484519 -1.688198 17 6 0 -3.066372 0.523677 -2.240168 18 6 0 -4.147127 -0.013458 -1.544323 19 6 0 -3.933009 -0.594892 -0.291624 20 6 0 -2.653393 -0.628586 0.259003 21 1 0 -2.511885 -1.085539 1.234086 22 1 0 -4.767297 -1.022360 0.258971 23 1 0 -5.146283 0.015154 -1.970756 24 1 0 -3.214828 0.972236 -3.219202 25 1 0 -0.940874 0.876995 -2.249150 26 8 0 0.776646 0.638298 -0.615748 27 1 0 0.475327 1.560372 -0.566670 28 1 0 0.228872 -1.175404 0.022528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555873 0.000000 3 C 2.534476 1.543753 0.000000 4 C 3.931177 2.589465 1.533972 0.000000 5 H 4.700720 3.529271 2.176431 1.095914 0.000000 6 H 4.361646 2.913712 2.195483 1.095366 1.764535 7 H 4.216578 2.835535 2.186895 1.097429 1.769704 8 H 2.661594 2.157654 1.098846 2.154006 2.459061 9 H 2.796820 2.164683 1.095795 2.168310 2.521918 10 C 2.561986 1.536549 2.565659 3.144727 4.151725 11 H 3.518263 2.185496 2.823714 2.822609 3.842423 12 H 2.851394 2.185001 2.833089 3.528844 4.379375 13 H 2.798421 2.186664 3.518888 4.132217 5.177334 14 H 2.153118 1.099194 2.141924 2.766454 3.749357 15 C 1.530137 2.599944 3.929692 5.169474 6.051981 16 C 2.544426 3.789534 5.023850 6.349470 7.191287 17 C 3.836792 4.951362 6.297282 7.540586 8.439254 18 C 4.351674 5.217050 6.670761 7.751157 8.715384 19 C 3.843642 4.429170 5.893998 6.822863 7.807390 20 C 2.560226 3.080795 4.512992 5.482314 6.442799 21 H 2.770446 2.818708 4.148482 4.896385 5.859222 22 H 4.709410 5.081492 6.525068 7.286794 8.285984 23 H 5.438386 6.271662 7.741329 8.783881 9.764052 24 H 4.696138 5.876622 7.162754 8.452803 9.323108 25 H 2.728667 4.072702 5.079583 6.496616 7.240149 26 O 1.430761 2.460406 2.929627 4.410847 5.009082 27 H 1.953004 2.664482 3.305212 4.644483 5.319445 28 H 1.098391 2.154493 2.678619 4.082241 4.697371 6 7 8 9 10 6 H 0.000000 7 H 1.770532 0.000000 8 H 3.081865 2.541786 0.000000 9 H 2.526179 3.087908 1.752477 0.000000 10 C 2.894895 3.490142 3.494435 2.803367 0.000000 11 H 2.289055 3.073701 3.835258 3.162369 1.093800 12 H 3.168085 4.140704 3.800755 2.627145 1.097314 13 H 3.891176 4.304468 4.325381 3.808345 1.095101 14 H 3.196432 2.564552 2.489151 3.049228 2.147359 15 C 5.483760 5.273822 4.088048 4.253872 3.112363 16 C 6.585288 6.572017 5.193320 5.113303 4.024381 17 C 7.731240 7.656083 6.471498 6.457713 5.032268 18 C 7.947898 7.674358 6.836955 7.033151 5.300841 19 C 7.068712 6.599306 6.041313 6.440678 4.650003 20 C 5.796386 5.308396 4.652397 5.095793 3.536244 21 H 5.269800 4.543571 4.256189 4.922749 3.438256 22 H 7.527634 6.913451 6.658333 7.183660 5.283179 23 H 8.952022 8.665664 7.909185 8.110932 6.278434 24 H 8.609591 8.639572 7.340761 7.207285 5.873605 25 H 6.721983 6.881618 5.239590 4.944836 4.295351 26 O 4.725775 4.990913 3.127184 2.620388 3.048280 27 H 4.736228 5.273438 3.766857 2.895858 2.717355 28 H 4.748245 4.270853 2.337875 3.060947 3.485587 11 12 13 14 15 11 H 0.000000 12 H 1.763453 0.000000 13 H 1.767098 1.776631 0.000000 14 H 2.490943 3.071251 2.502297 0.000000 15 C 4.096801 3.521009 2.761299 2.798003 0.000000 16 C 5.075855 4.137010 3.553409 4.156349 1.399450 17 C 6.010227 5.223502 4.326919 5.137214 2.434970 18 C 6.138878 5.738208 4.462843 5.116151 2.821874 19 C 5.362642 5.317273 3.862762 4.086501 2.435568 20 C 4.290772 4.255516 2.970751 2.759864 1.405728 21 H 3.977710 4.345517 3.040363 2.138147 2.164710 22 H 5.838513 6.066977 4.472526 4.540805 3.416088 23 H 7.068049 6.712972 5.373910 6.121741 3.908597 24 H 6.871379 5.917808 5.175074 6.155651 3.413123 25 H 5.386514 4.141963 4.013377 4.664592 2.147477 26 O 4.045890 2.785846 3.417742 3.375805 2.448544 27 H 3.738920 2.217396 2.984850 3.644588 2.616218 28 H 4.318948 3.826619 3.794580 2.458309 2.140832 16 17 18 19 20 16 C 0.000000 17 C 1.397732 0.000000 18 C 2.420439 1.393106 0.000000 19 C 2.781864 2.408127 1.397558 0.000000 20 C 2.405921 2.782826 2.421077 1.393465 0.000000 21 H 3.396518 3.868782 3.397489 2.141989 1.086101 22 H 3.868995 3.395448 2.157398 1.087162 2.150267 23 H 3.407768 2.158056 1.086727 2.159555 3.405985 24 H 2.152306 1.087084 2.155457 3.397409 3.869852 25 H 1.085179 2.154682 3.401433 3.866682 3.389739 26 O 2.779348 4.173807 5.052779 4.879207 3.759700 27 H 2.741279 4.052033 4.979943 4.914696 3.906682 28 H 3.119122 4.343420 4.791086 4.213898 2.943192 21 22 23 24 25 21 H 0.000000 22 H 2.457991 0.000000 23 H 4.292155 2.488323 0.000000 24 H 4.955839 4.299565 2.491012 0.000000 25 H 4.295643 4.953759 4.301830 2.474052 0.000000 26 O 4.148245 5.853052 6.107818 4.777169 2.382195 27 H 4.378014 5.902313 5.996804 4.582474 2.302905 28 H 2.997949 5.004101 5.855160 5.194250 3.277372 26 27 28 26 O 0.000000 27 H 0.971299 0.000000 28 H 1.999242 2.809336 0.000000 Stoichiometry C11H16O Framework group C1[X(C11H16O)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.495137 0.632136 -0.572686 2 6 0 1.587683 -0.313430 0.004366 3 6 0 2.981871 0.154464 -0.465196 4 6 0 4.123960 -0.815845 -0.137781 5 1 0 5.067167 -0.460238 -0.567818 6 1 0 4.278484 -0.922846 0.941340 7 1 0 3.928806 -1.815070 -0.547433 8 1 0 2.947439 0.302844 -1.553434 9 1 0 3.192133 1.139221 -0.032982 10 6 0 1.485778 -0.441096 1.532207 11 1 0 2.222197 -1.150268 1.921000 12 1 0 1.674547 0.523002 2.021062 13 1 0 0.493927 -0.791708 1.836426 14 1 0 1.417527 -1.308241 -0.431094 15 6 0 -0.944546 0.186510 -0.308021 16 6 0 -1.920243 1.118939 0.062186 17 6 0 -3.245043 0.728770 0.277426 18 6 0 -3.620090 -0.603280 0.117031 19 6 0 -2.658845 -1.543036 -0.265112 20 6 0 -1.337616 -1.152838 -0.474504 21 1 0 -0.608455 -1.901285 -0.770757 22 1 0 -2.940073 -2.584641 -0.398865 23 1 0 -4.649315 -0.909886 0.283363 24 1 0 -3.982404 1.473443 0.566409 25 1 0 -1.641692 2.163295 0.158845 26 8 0 0.713460 1.981282 -0.149346 27 1 0 0.562027 2.010149 0.809642 28 1 0 0.641731 0.674216 -1.660438 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0764075 0.4940427 0.4416710 Standard basis: 6-31G(d) (6D, 7F) There are 212 symmetry adapted cartesian basis functions of A symmetry. There are 212 symmetry adapted basis functions of A symmetry. 212 basis functions, 400 primitive gaussians, 212 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 696.0604557479 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 212 RedAO= T EigKep= 4.56D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Initial guess from the checkpoint file: "/scratch/webmo-13362/385173/Gau-23057.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999837 0.017895 0.000407 0.002419 Ang= 2.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -504.026331531 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0098 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 0.000735203 0.001684304 0.000363849 2 6 0.000525941 -0.001089619 -0.001010929 3 6 -0.000841611 0.000168236 0.001057526 4 6 0.000057126 -0.000081200 -0.000758897 5 1 -0.000002686 -0.000019565 0.000136518 6 1 -0.000087573 0.000119049 0.000112299 7 1 -0.000023673 -0.000010413 0.000116004 8 1 0.000138708 -0.000000313 -0.000235421 9 1 0.000231033 0.000089419 -0.000436872 10 6 -0.000270814 -0.001083223 -0.000145833 11 1 0.000111991 0.000334863 0.000087486 12 1 0.000273388 0.000998426 0.000249089 13 1 0.000295438 0.000326979 -0.000065795 14 1 -0.000429957 0.000049387 -0.000046897 15 6 -0.001729415 -0.001369152 0.001933339 16 6 -0.000335445 -0.000006053 -0.001079277 17 6 0.001003835 0.000266667 0.000049176 18 6 -0.000267410 -0.000337146 0.000856146 19 6 -0.000794785 0.000231041 -0.000665461 20 6 0.001142829 0.000624370 -0.000816141 21 1 0.000029778 -0.000412959 0.000111642 22 1 0.000082733 0.000007016 0.000070807 23 1 0.000020809 -0.000020052 -0.000069246 24 1 -0.000067705 -0.000077109 -0.000050547 25 1 -0.000044695 0.000092087 0.000250882 26 8 -0.000158191 -0.000612649 0.000095814 27 1 0.000138231 -0.000216368 0.000090210 28 1 0.000266918 0.000343978 -0.000199468 ------------------------------------------------------------------- Cartesian Forces: Max 0.001933339 RMS 0.000578624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000966836 RMS 0.000285969 Search for a local minimum. Step number 11 out of a maximum of 156 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 9 10 11 DE= -1.17D-04 DEPred=-9.54D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 3.33D-01 DXNew= 2.4000D+00 9.9946D-01 Trust test= 1.23D+00 RLast= 3.33D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00048 0.00238 0.00277 0.00305 0.00512 Eigenvalues --- 0.00758 0.01304 0.01710 0.01765 0.01765 Eigenvalues --- 0.01766 0.01767 0.01779 0.01788 0.01941 Eigenvalues --- 0.03299 0.03667 0.04387 0.04634 0.04868 Eigenvalues --- 0.05203 0.05333 0.05395 0.05439 0.05464 Eigenvalues --- 0.06804 0.08514 0.08697 0.12467 0.15389 Eigenvalues --- 0.15729 0.15883 0.15998 0.15999 0.16000 Eigenvalues --- 0.16004 0.16017 0.16043 0.16088 0.16269 Eigenvalues --- 0.16706 0.17002 0.17842 0.19616 0.21999 Eigenvalues --- 0.22020 0.22680 0.23521 0.24806 0.27622 Eigenvalues --- 0.28417 0.28646 0.29598 0.31790 0.32871 Eigenvalues --- 0.34462 0.34566 0.34716 0.34779 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34819 Eigenvalues --- 0.34825 0.34852 0.34889 0.35034 0.36465 Eigenvalues --- 0.38055 0.38223 0.40856 0.41512 0.41857 Eigenvalues --- 0.41946 0.47210 0.59482 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.69946441D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.47701 0.18747 -0.43699 -0.25019 0.02270 Iteration 1 RMS(Cart)= 0.10202582 RMS(Int)= 0.00293179 Iteration 2 RMS(Cart)= 0.00485975 RMS(Int)= 0.00001982 Iteration 3 RMS(Cart)= 0.00001006 RMS(Int)= 0.00001917 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94017 -0.00095 0.00554 -0.00172 0.00382 2.94399 R2 2.89154 0.00062 -0.00048 0.00060 0.00012 2.89166 R3 2.70375 -0.00057 -0.00255 -0.00224 -0.00479 2.69896 R4 2.07566 -0.00021 -0.00014 -0.00051 -0.00065 2.07501 R5 2.91727 -0.00055 0.00107 -0.00110 -0.00003 2.91724 R6 2.90366 0.00043 -0.00067 0.00105 0.00038 2.90404 R7 2.07718 0.00020 -0.00066 0.00015 -0.00051 2.07667 R8 2.89879 -0.00039 0.00089 -0.00067 0.00022 2.89900 R9 2.07652 0.00011 -0.00050 0.00027 -0.00023 2.07629 R10 2.07075 0.00040 -0.00046 0.00073 0.00027 2.07102 R11 2.07098 0.00004 -0.00004 0.00009 0.00005 2.07103 R12 2.06994 0.00016 -0.00011 0.00037 0.00026 2.07020 R13 2.07384 0.00008 -0.00022 0.00018 -0.00003 2.07380 R14 2.06698 0.00015 -0.00032 0.00030 -0.00002 2.06697 R15 2.07362 0.00073 -0.00024 0.00178 0.00154 2.07516 R16 2.06944 -0.00021 -0.00053 -0.00019 -0.00072 2.06872 R17 2.64458 0.00052 -0.00375 -0.00009 -0.00383 2.64074 R18 2.65644 -0.00097 0.00342 -0.00164 0.00178 2.65823 R19 2.64133 -0.00061 0.00281 -0.00083 0.00199 2.64332 R20 2.05069 -0.00013 -0.00025 -0.00023 -0.00048 2.05022 R21 2.63259 0.00051 -0.00235 0.00030 -0.00205 2.63054 R22 2.05429 0.00002 -0.00002 0.00002 0.00000 2.05429 R23 2.64100 -0.00055 0.00240 -0.00066 0.00173 2.64273 R24 2.05362 0.00001 -0.00002 -0.00004 -0.00005 2.05356 R25 2.63327 0.00056 -0.00239 0.00028 -0.00211 2.63115 R26 2.05444 -0.00003 0.00013 -0.00011 0.00002 2.05446 R27 2.05243 0.00028 0.00004 0.00104 0.00108 2.05351 R28 1.83549 -0.00025 0.00064 -0.00130 -0.00066 1.83483 A1 2.00375 -0.00053 -0.00623 -0.00597 -0.01220 1.99155 A2 1.93497 0.00017 -0.00161 0.00247 0.00091 1.93588 A3 1.87220 0.00024 -0.00127 0.00089 -0.00040 1.87180 A4 1.94659 0.00065 0.00590 0.00462 0.01050 1.95709 A5 1.88391 -0.00012 0.00195 -0.00066 0.00121 1.88512 A6 1.80959 -0.00044 0.00198 -0.00112 0.00082 1.81041 A7 1.91470 0.00030 -0.00008 0.00306 0.00297 1.91767 A8 1.95272 0.00028 0.00049 -0.00062 -0.00014 1.95258 A9 1.86962 -0.00028 -0.00046 -0.00203 -0.00250 1.86712 A10 1.96874 -0.00059 0.00129 -0.00098 0.00031 1.96905 A11 1.86880 0.00020 0.00102 0.00277 0.00379 1.87259 A12 1.88437 0.00010 -0.00236 -0.00223 -0.00459 1.87977 A13 1.99957 -0.00010 -0.00089 -0.00037 -0.00126 1.99832 A14 1.89005 0.00002 -0.00019 0.00061 0.00042 1.89048 A15 1.90254 -0.00008 0.00182 -0.00141 0.00041 1.90295 A16 1.89666 0.00013 0.00002 0.00147 0.00149 1.89814 A17 1.91920 0.00017 -0.00117 0.00095 -0.00023 1.91898 A18 1.84968 -0.00014 0.00053 -0.00133 -0.00080 1.84889 A19 1.93027 0.00017 -0.00077 0.00137 0.00060 1.93086 A20 1.95746 0.00002 -0.00004 -0.00012 -0.00016 1.95730 A21 1.94321 0.00007 -0.00032 -0.00007 -0.00039 1.94283 A22 1.87220 -0.00007 0.00013 0.00019 0.00031 1.87252 A23 1.87761 -0.00012 0.00066 -0.00047 0.00019 1.87780 A24 1.87957 -0.00010 0.00041 -0.00096 -0.00054 1.87902 A25 1.94191 0.00011 -0.00120 0.00017 -0.00103 1.94088 A26 1.93753 0.00080 0.00176 0.00448 0.00624 1.94377 A27 1.94217 0.00028 -0.00155 0.00048 -0.00107 1.94109 A28 1.87074 -0.00065 -0.00095 -0.00381 -0.00476 1.86599 A29 1.87912 -0.00014 0.00134 -0.00023 0.00111 1.88024 A30 1.88951 -0.00048 0.00065 -0.00142 -0.00077 1.88874 A31 2.10331 -0.00074 0.01192 0.00200 0.01391 2.11722 A32 2.11775 0.00072 -0.01135 -0.00233 -0.01369 2.10405 A33 2.06144 0.00001 -0.00052 0.00055 0.00002 2.06147 A34 2.11247 -0.00001 0.00014 -0.00037 -0.00025 2.11221 A35 2.07810 -0.00014 0.00254 0.00031 0.00281 2.08091 A36 2.09234 0.00015 -0.00280 0.00007 -0.00276 2.08958 A37 2.09943 -0.00003 0.00056 -0.00007 0.00049 2.09992 A38 2.08589 0.00009 -0.00152 0.00026 -0.00127 2.08462 A39 2.09786 -0.00006 0.00095 -0.00019 0.00076 2.09862 A40 2.08205 0.00000 -0.00053 0.00024 -0.00030 2.08175 A41 2.10264 -0.00006 0.00113 -0.00035 0.00078 2.10342 A42 2.09849 0.00006 -0.00060 0.00010 -0.00050 2.09799 A43 2.10011 -0.00009 -0.00016 -0.00045 -0.00062 2.09950 A44 2.09436 0.00015 -0.00117 0.00052 -0.00065 2.09371 A45 2.08871 -0.00006 0.00133 -0.00007 0.00126 2.08997 A46 2.11078 0.00011 0.00048 0.00009 0.00056 2.11134 A47 2.09573 0.00001 -0.00124 -0.00054 -0.00179 2.09394 A48 2.07668 -0.00012 0.00077 0.00046 0.00122 2.07790 A49 1.87169 -0.00001 0.00211 0.00073 0.00284 1.87453 D1 3.02882 -0.00031 0.01043 -0.01219 -0.00175 3.02707 D2 -1.05569 -0.00065 0.01240 -0.01161 0.00080 -1.05489 D3 1.00615 -0.00055 0.00952 -0.01592 -0.00640 0.99975 D4 -1.02892 0.00029 0.01196 -0.00862 0.00335 -1.02558 D5 1.16975 -0.00005 0.01393 -0.00805 0.00590 1.17565 D6 -3.05159 0.00005 0.01105 -0.01236 -0.00130 -3.05289 D7 0.93554 -0.00001 0.01281 -0.00825 0.00454 0.94008 D8 3.13422 -0.00035 0.01478 -0.00767 0.00710 3.14131 D9 -1.08713 -0.00025 0.01189 -0.01198 -0.00010 -1.08723 D10 2.41280 0.00006 -0.12655 -0.03293 -0.15950 2.25330 D11 -0.76932 -0.00002 -0.12513 -0.02655 -0.15171 -0.92103 D12 0.19326 -0.00030 -0.12427 -0.03537 -0.15960 0.03367 D13 -2.98885 -0.00038 -0.12285 -0.02900 -0.15181 -3.14066 D14 -1.78361 -0.00005 -0.13074 -0.03606 -0.16682 -1.95042 D15 1.31746 -0.00013 -0.12932 -0.02969 -0.15903 1.15843 D16 -1.17484 0.00013 0.06027 0.04112 0.10139 -1.07345 D17 1.08148 0.00008 0.05537 0.03886 0.09422 1.17569 D18 3.10436 0.00000 0.06140 0.03959 0.10101 -3.07781 D19 -2.98862 0.00005 0.01357 -0.01012 0.00345 -2.98518 D20 -0.86883 0.00016 0.01286 -0.00803 0.00483 -0.86399 D21 1.13600 -0.00004 0.01434 -0.01000 0.00433 1.14033 D22 1.10504 -0.00011 0.01205 -0.01094 0.00111 1.10615 D23 -3.05834 0.00000 0.01134 -0.00884 0.00249 -3.05585 D24 -1.05352 -0.00020 0.01281 -0.01082 0.00199 -1.05153 D25 -0.96543 -0.00002 0.01355 -0.00942 0.00412 -0.96131 D26 1.15437 0.00009 0.01283 -0.00733 0.00551 1.15987 D27 -3.12400 -0.00011 0.01431 -0.00930 0.00501 -3.11899 D28 3.08666 -0.00009 0.01033 -0.02358 -0.01324 3.07342 D29 -1.11465 -0.00030 0.00952 -0.02530 -0.01579 -1.13044 D30 0.99111 -0.00017 0.01049 -0.02373 -0.01324 0.97787 D31 -1.02774 0.00007 0.01160 -0.02075 -0.00915 -1.03689 D32 1.05413 -0.00014 0.01078 -0.02248 -0.01170 1.04243 D33 -3.12329 -0.00001 0.01176 -0.02090 -0.00915 -3.13244 D34 1.03364 0.00003 0.01209 -0.01936 -0.00727 1.02637 D35 3.11551 -0.00018 0.01128 -0.02108 -0.00981 3.10569 D36 -1.06192 -0.00005 0.01225 -0.01951 -0.00726 -1.06918 D37 3.06309 0.00002 0.00116 0.00409 0.00525 3.06834 D38 -1.13098 0.00007 0.00077 0.00518 0.00595 -1.12503 D39 0.97653 0.00002 0.00105 0.00382 0.00487 0.98141 D40 0.94691 -0.00002 0.00199 0.00246 0.00445 0.95136 D41 3.03603 0.00002 0.00160 0.00355 0.00515 3.04118 D42 -1.13964 -0.00003 0.00188 0.00219 0.00407 -1.13557 D43 -1.07047 -0.00002 0.00199 0.00270 0.00469 -1.06578 D44 1.01865 0.00002 0.00160 0.00379 0.00539 1.02404 D45 3.12616 -0.00003 0.00188 0.00243 0.00431 3.13048 D46 3.11635 0.00004 0.00559 0.00794 0.01360 3.12995 D47 0.00026 -0.00009 0.01399 0.00759 0.02167 0.02193 D48 0.01400 0.00010 0.00450 0.00183 0.00633 0.02032 D49 -3.10209 -0.00003 0.01290 0.00148 0.01439 -3.08770 D50 -3.11191 -0.00002 -0.00470 -0.00852 -0.01313 -3.12504 D51 0.02923 -0.00011 -0.00834 -0.00900 -0.01727 0.01196 D52 -0.00990 -0.00011 -0.00300 -0.00225 -0.00526 -0.01516 D53 3.13124 -0.00021 -0.00665 -0.00274 -0.00940 3.12184 D54 -0.00748 -0.00002 -0.00248 -0.00024 -0.00271 -0.01019 D55 3.13929 -0.00001 -0.00165 0.00072 -0.00094 3.13834 D56 3.10840 0.00010 -0.01091 0.00012 -0.01073 3.09768 D57 -0.02802 0.00012 -0.01008 0.00107 -0.00896 -0.03698 D58 -0.00348 -0.00004 -0.00116 -0.00098 -0.00215 -0.00563 D59 -3.14133 0.00003 0.00056 0.00100 0.00155 -3.13978 D60 3.13290 -0.00005 -0.00201 -0.00194 -0.00393 3.12897 D61 -0.00495 0.00002 -0.00029 0.00004 -0.00024 -0.00518 D62 0.00754 0.00003 0.00265 0.00057 0.00320 0.01074 D63 -3.13578 0.00007 0.00428 0.00130 0.00558 -3.13020 D64 -3.13779 -0.00004 0.00093 -0.00141 -0.00048 -3.13827 D65 0.00207 0.00000 0.00257 -0.00067 0.00190 0.00398 D66 -0.00076 0.00005 -0.00054 0.00108 0.00054 -0.00022 D67 3.14128 0.00014 0.00305 0.00156 0.00464 -3.13726 D68 -3.14063 0.00001 -0.00216 0.00034 -0.00183 3.14073 D69 0.00141 0.00010 0.00143 0.00082 0.00227 0.00368 Item Value Threshold Converged? Maximum Force 0.000967 0.000450 NO RMS Force 0.000286 0.000300 YES Maximum Displacement 0.430455 0.001800 NO RMS Displacement 0.102589 0.001200 NO Predicted change in Energy=-1.028592D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.139817 -0.201358 0.148960 2 6 0 -0.039908 0.206708 1.649138 3 6 0 1.383988 -0.073547 2.175541 4 6 0 1.543836 0.085220 3.692994 5 1 0 2.554603 -0.199453 4.006678 6 1 0 1.380371 1.118037 4.019635 7 1 0 0.835720 -0.552212 4.237570 8 1 0 1.659357 -1.100025 1.896783 9 1 0 2.092715 0.580115 1.654475 10 6 0 -0.484682 1.659759 1.878099 11 1 0 -0.475892 1.913201 2.942086 12 1 0 0.187456 2.367895 1.375451 13 1 0 -1.499795 1.826985 1.503944 14 1 0 -0.727974 -0.444983 2.205464 15 6 0 -1.553492 -0.112854 -0.430016 16 6 0 -1.808807 0.571907 -1.621109 17 6 0 -3.101187 0.637328 -2.152207 18 6 0 -4.159758 0.006659 -1.504587 19 6 0 -3.915446 -0.698144 -0.321669 20 6 0 -2.629162 -0.756622 0.208125 21 1 0 -2.461334 -1.313326 1.126150 22 1 0 -4.732096 -1.203773 0.187616 23 1 0 -5.164789 0.053973 -1.915184 24 1 0 -3.271218 1.179591 -3.078916 25 1 0 -0.983938 1.032062 -2.154884 26 8 0 0.810392 0.516789 -0.639202 27 1 0 0.598260 1.461031 -0.560805 28 1 0 0.193643 -1.244748 0.072498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557894 0.000000 3 C 2.538768 1.543737 0.000000 4 C 3.934081 2.588504 1.534087 0.000000 5 H 4.705517 3.529087 2.176984 1.095941 0.000000 6 H 4.362785 2.909806 2.195579 1.095503 1.764871 7 H 4.217997 2.835960 2.186706 1.097410 1.769833 8 H 2.664491 2.157865 1.098723 2.155116 2.462551 9 H 2.803833 2.165074 1.095937 2.168352 2.520700 10 C 2.563709 1.536751 2.566076 3.144503 4.150274 11 H 3.519355 2.184929 2.827351 2.825718 3.844550 12 H 2.865737 2.190281 2.834161 3.524398 4.372416 13 H 2.792794 2.185783 3.518418 4.133930 5.177671 14 H 2.152786 1.098924 2.144584 2.766763 3.752328 15 C 1.530203 2.591512 3.926736 5.160609 6.047164 16 C 2.552765 3.735892 5.002509 6.302124 7.162844 17 C 3.842978 4.899703 6.273081 7.486484 8.403573 18 C 4.351714 5.192221 6.654539 7.716994 8.689026 19 C 3.837143 4.441017 5.891535 6.821652 7.800309 20 C 2.551207 3.115888 4.521359 5.501538 6.450649 21 H 2.753327 2.906428 4.174299 4.958427 5.890482 22 H 4.700569 5.112937 6.529604 7.303184 8.287936 23 H 5.438403 6.244367 7.722484 8.744042 9.732507 24 H 4.704453 5.808817 7.130961 8.381000 9.276185 25 H 2.746191 4.005370 5.057868 6.440795 7.211294 26 O 1.428228 2.460825 2.932624 4.414988 5.013928 27 H 1.952451 2.620006 3.234174 4.569658 5.238930 28 H 1.098046 2.155705 2.685409 4.086542 4.705800 6 7 8 9 10 6 H 0.000000 7 H 1.770274 0.000000 8 H 3.082878 2.541213 0.000000 9 H 2.527998 3.087812 1.751965 0.000000 10 C 2.891031 3.493334 3.494804 2.803322 0.000000 11 H 2.288910 3.078452 3.838161 3.167460 1.093791 12 H 3.158623 4.139927 3.803255 2.627551 1.098126 13 H 3.889301 4.311371 4.324576 3.805716 1.094720 14 H 3.190511 2.566338 2.494737 3.051344 2.143897 15 C 5.470104 5.261913 4.087896 4.256775 3.100307 16 C 6.502853 6.525434 5.215274 5.094251 3.896304 17 C 7.642452 7.598914 6.486563 6.439777 4.912721 18 C 7.902228 7.631481 6.830532 7.028652 5.261320 19 C 7.084569 6.586467 6.013441 6.452681 4.708379 20 C 5.841088 5.318235 4.621784 5.116143 3.636826 21 H 5.389107 4.596824 4.197555 4.960202 3.648536 22 H 7.578748 6.915724 6.616849 7.204997 5.394263 23 H 8.899068 8.615680 7.901378 8.104977 6.234656 24 H 8.487078 8.567208 7.366465 7.178868 5.706780 25 H 6.612264 6.832610 5.286664 4.917446 4.111960 26 O 4.731927 4.992626 3.125068 2.628558 3.052933 27 H 4.659374 5.209025 3.704683 2.813694 2.675912 28 H 4.750891 4.270796 2.344627 3.072337 3.486614 11 12 13 14 15 11 H 0.000000 12 H 1.761000 0.000000 13 H 1.767502 1.776488 0.000000 14 H 2.483383 3.072331 2.499936 0.000000 15 C 4.078871 3.527709 2.739719 2.781644 0.000000 16 C 4.939482 4.023681 3.381814 4.104257 1.397421 17 C 5.871273 5.123906 4.164995 5.078665 2.433943 18 C 6.081009 5.724362 4.409110 5.074013 2.821633 19 C 5.413109 5.395797 3.942653 4.075595 2.435802 20 C 4.386237 4.365615 3.103167 2.775068 1.406672 21 H 4.201200 4.541985 3.305879 2.218891 2.164939 22 H 5.951294 6.194333 4.622335 4.547578 3.416884 23 H 7.002539 6.695449 5.316595 6.075691 3.908327 24 H 6.678660 5.763322 4.955771 6.085393 3.411403 25 H 5.197463 3.952200 3.779555 4.610837 2.147184 26 O 4.053408 2.805970 3.412719 3.373974 2.455231 27 H 3.691680 2.177211 2.966302 3.611652 2.669131 28 H 4.319196 3.840432 3.788445 2.457346 2.141538 16 17 18 19 20 16 C 0.000000 17 C 1.398782 0.000000 18 C 2.420755 1.392023 0.000000 19 C 2.781996 2.407774 1.398474 0.000000 20 C 2.405009 2.781559 2.420476 1.392346 0.000000 21 H 3.395192 3.868086 3.398203 2.142212 1.086672 22 H 3.869127 3.394744 2.157838 1.087174 2.150045 23 H 3.408423 2.157530 1.086699 2.160052 3.405129 24 H 2.152470 1.087083 2.154944 3.397548 3.868565 25 H 1.084928 2.153733 3.400025 3.866269 3.389685 26 O 2.797746 4.195732 5.070653 4.889830 3.764316 27 H 2.776465 4.110591 5.064056 5.009269 3.990676 28 H 3.190352 4.398572 4.796386 4.163984 2.867907 21 22 23 24 25 21 H 0.000000 22 H 2.459514 0.000000 23 H 4.292772 2.488155 0.000000 24 H 4.955112 4.299397 2.491365 0.000000 25 H 4.295199 4.953277 4.300422 2.471285 0.000000 26 O 4.143668 5.862008 6.127407 4.801151 2.404667 27 H 4.461389 6.006164 6.084972 4.625252 2.286582 28 H 2.857235 4.927254 5.860917 5.273907 3.395850 26 27 28 26 O 0.000000 27 H 0.970948 0.000000 28 H 1.997476 2.808208 0.000000 Stoichiometry C11H16O Framework group C1[X(C11H16O)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.499252 0.586558 -0.643171 2 6 0 1.574539 -0.310395 0.039666 3 6 0 2.980964 0.083595 -0.460196 4 6 0 4.101127 -0.869537 -0.024081 5 1 0 5.056258 -0.573864 -0.472846 6 1 0 4.239618 -0.874203 1.062623 7 1 0 3.892415 -1.900313 -0.337527 8 1 0 2.958592 0.123613 -1.557962 9 1 0 3.206268 1.102895 -0.126513 10 6 0 1.456409 -0.280255 1.571573 11 1 0 2.170479 -0.965724 2.036993 12 1 0 1.668672 0.720923 1.969654 13 1 0 0.452959 -0.572417 1.897367 14 1 0 1.387983 -1.342085 -0.289644 15 6 0 -0.942811 0.175335 -0.338423 16 6 0 -1.882184 1.104545 0.116475 17 6 0 -3.202419 0.724934 0.380041 18 6 0 -3.608145 -0.591627 0.180591 19 6 0 -2.683367 -1.528037 -0.292329 20 6 0 -1.368263 -1.148956 -0.548119 21 1 0 -0.667474 -1.892044 -0.919024 22 1 0 -2.990944 -2.556868 -0.462183 23 1 0 -4.633424 -0.889733 0.382704 24 1 0 -3.911226 1.468345 0.735965 25 1 0 -1.586541 2.141541 0.236069 26 8 0 0.735361 1.967320 -0.364633 27 1 0 0.670660 2.084767 0.597011 28 1 0 0.652207 0.509649 -1.727789 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0460207 0.4944330 0.4463033 Standard basis: 6-31G(d) (6D, 7F) There are 212 symmetry adapted cartesian basis functions of A symmetry. There are 212 symmetry adapted basis functions of A symmetry. 212 basis functions, 400 primitive gaussians, 212 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 696.1604326967 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 212 RedAO= T EigKep= 4.58D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Initial guess from the checkpoint file: "/scratch/webmo-13362/385173/Gau-23057.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999662 0.025755 0.000166 0.003557 Ang= 2.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -504.026388908 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0098 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 0.000785436 0.001373355 0.000845922 2 6 0.000427997 -0.001093190 -0.001173712 3 6 -0.001024696 0.000324914 0.000994355 4 6 0.000063520 -0.000075199 -0.000746084 5 1 -0.000028937 -0.000006859 0.000111238 6 1 -0.000041797 0.000061141 0.000094002 7 1 -0.000017630 -0.000026335 0.000098364 8 1 0.000127525 -0.000071718 -0.000167732 9 1 0.000283168 0.000049888 -0.000379588 10 6 -0.000014040 -0.000725831 -0.000094411 11 1 0.000010384 0.000251740 0.000074117 12 1 0.000239739 0.000610368 0.000214247 13 1 0.000094050 0.000357825 -0.000081840 14 1 -0.000632940 -0.000080423 -0.000109133 15 6 -0.001719830 -0.002259319 0.002391295 16 6 -0.000398280 0.000266924 -0.001497280 17 6 0.001606296 0.000499458 -0.000156959 18 6 -0.000445230 -0.000817613 0.001255635 19 6 -0.001250483 0.000432256 -0.000911816 20 6 0.001738585 0.001073173 -0.000542808 21 1 0.000246977 -0.000342349 0.000273948 22 1 0.000121253 -0.000029416 0.000100812 23 1 0.000026181 0.000027958 -0.000103261 24 1 -0.000131414 -0.000099319 -0.000069248 25 1 0.000220304 0.000319719 0.000303077 26 8 -0.000225958 -0.000119489 -0.000455619 27 1 -0.000086267 -0.000092569 -0.000020328 28 1 0.000026085 0.000190912 -0.000247193 ------------------------------------------------------------------- Cartesian Forces: Max 0.002391295 RMS 0.000691765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001567563 RMS 0.000346723 Search for a local minimum. Step number 12 out of a maximum of 156 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 11 12 DE= -5.74D-05 DEPred=-1.03D-04 R= 5.58D-01 TightC=F SS= 1.41D+00 RLast= 4.29D-01 DXNew= 2.4000D+00 1.2859D+00 Trust test= 5.58D-01 RLast= 4.29D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00083 0.00238 0.00276 0.00303 0.00504 Eigenvalues --- 0.00715 0.01308 0.01728 0.01765 0.01766 Eigenvalues --- 0.01766 0.01768 0.01778 0.01786 0.01937 Eigenvalues --- 0.03303 0.03654 0.04392 0.04642 0.04865 Eigenvalues --- 0.05192 0.05338 0.05391 0.05422 0.05454 Eigenvalues --- 0.06890 0.08433 0.08690 0.12462 0.15331 Eigenvalues --- 0.15720 0.15882 0.15998 0.16000 0.16003 Eigenvalues --- 0.16009 0.16020 0.16043 0.16101 0.16238 Eigenvalues --- 0.16721 0.17035 0.17866 0.19888 0.22006 Eigenvalues --- 0.22021 0.22689 0.23648 0.24830 0.27818 Eigenvalues --- 0.28423 0.28707 0.29778 0.31810 0.32841 Eigenvalues --- 0.34464 0.34567 0.34708 0.34769 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34814 0.34819 Eigenvalues --- 0.34837 0.34856 0.34924 0.35004 0.36490 Eigenvalues --- 0.37985 0.38213 0.40858 0.41514 0.41858 Eigenvalues --- 0.41963 0.46101 0.60262 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.45145639D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.66469 0.45571 0.23136 -0.31865 -0.03311 Iteration 1 RMS(Cart)= 0.02168303 RMS(Int)= 0.00014644 Iteration 2 RMS(Cart)= 0.00020907 RMS(Int)= 0.00000574 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94399 -0.00127 0.00084 -0.00103 -0.00020 2.94380 R2 2.89166 -0.00045 -0.00006 -0.00013 -0.00019 2.89147 R3 2.69896 -0.00005 0.00090 -0.00217 -0.00127 2.69769 R4 2.07501 -0.00015 0.00018 -0.00044 -0.00027 2.07474 R5 2.91724 -0.00063 0.00044 -0.00124 -0.00079 2.91645 R6 2.90404 0.00038 -0.00025 0.00062 0.00037 2.90441 R7 2.07667 0.00039 -0.00008 0.00015 0.00008 2.07674 R8 2.89900 -0.00045 0.00030 -0.00088 -0.00058 2.89843 R9 2.07629 0.00014 -0.00012 0.00015 0.00003 2.07631 R10 2.07102 0.00039 -0.00028 0.00085 0.00056 2.07158 R11 2.07103 0.00001 -0.00004 0.00005 0.00001 2.07104 R12 2.07020 0.00009 -0.00017 0.00030 0.00013 2.07033 R13 2.07380 0.00008 -0.00007 0.00013 0.00006 2.07386 R14 2.06697 0.00013 -0.00015 0.00025 0.00010 2.06707 R15 2.07516 0.00044 -0.00065 0.00130 0.00065 2.07581 R16 2.06872 -0.00001 -0.00004 -0.00016 -0.00020 2.06852 R17 2.64074 0.00079 -0.00001 -0.00038 -0.00040 2.64035 R18 2.65823 -0.00157 0.00075 -0.00143 -0.00068 2.65755 R19 2.64332 -0.00084 0.00044 -0.00071 -0.00027 2.64304 R20 2.05022 0.00016 0.00005 0.00014 0.00020 2.05041 R21 2.63054 0.00110 -0.00018 0.00070 0.00052 2.63106 R22 2.05429 0.00003 0.00000 0.00003 0.00003 2.05432 R23 2.64273 -0.00061 0.00034 -0.00063 -0.00030 2.64243 R24 2.05356 0.00002 0.00002 0.00000 0.00001 2.05358 R25 2.63115 0.00087 -0.00014 0.00046 0.00032 2.63147 R26 2.05446 -0.00003 0.00004 -0.00004 0.00000 2.05446 R27 2.05351 0.00044 -0.00040 0.00081 0.00042 2.05393 R28 1.83483 -0.00008 0.00068 -0.00103 -0.00035 1.83448 A1 1.99155 -0.00097 0.00198 -0.00515 -0.00318 1.98837 A2 1.93588 0.00100 -0.00122 0.00386 0.00266 1.93854 A3 1.87180 0.00019 -0.00037 -0.00026 -0.00063 1.87117 A4 1.95709 0.00007 -0.00122 0.00266 0.00142 1.95852 A5 1.88512 0.00002 0.00007 -0.00114 -0.00110 1.88402 A6 1.81041 -0.00028 0.00076 0.00023 0.00098 1.81138 A7 1.91767 0.00035 -0.00123 0.00304 0.00181 1.91948 A8 1.95258 0.00026 0.00033 0.00074 0.00107 1.95365 A9 1.86712 -0.00037 0.00054 -0.00288 -0.00234 1.86477 A10 1.96905 -0.00056 0.00041 -0.00144 -0.00103 1.96801 A11 1.87259 0.00019 -0.00089 0.00258 0.00169 1.87428 A12 1.87977 0.00014 0.00085 -0.00217 -0.00133 1.87845 A13 1.99832 0.00000 0.00022 -0.00026 -0.00003 1.99828 A14 1.89048 -0.00001 -0.00038 0.00002 -0.00035 1.89012 A15 1.90295 -0.00005 0.00059 -0.00004 0.00055 1.90350 A16 1.89814 0.00005 -0.00066 0.00104 0.00038 1.89852 A17 1.91898 0.00011 -0.00028 0.00037 0.00009 1.91906 A18 1.84889 -0.00011 0.00053 -0.00123 -0.00070 1.84819 A19 1.93086 0.00014 -0.00053 0.00076 0.00022 1.93108 A20 1.95730 0.00006 0.00001 0.00027 0.00028 1.95758 A21 1.94283 0.00005 0.00003 -0.00021 -0.00018 1.94265 A22 1.87252 -0.00007 -0.00007 0.00008 0.00002 1.87254 A23 1.87780 -0.00010 0.00019 -0.00032 -0.00013 1.87767 A24 1.87902 -0.00008 0.00039 -0.00063 -0.00023 1.87879 A25 1.94088 0.00011 -0.00005 -0.00033 -0.00038 1.94051 A26 1.94377 0.00042 -0.00154 0.00370 0.00216 1.94594 A27 1.94109 0.00038 -0.00018 0.00105 0.00087 1.94196 A28 1.86599 -0.00043 0.00133 -0.00390 -0.00256 1.86342 A29 1.88024 -0.00020 0.00007 0.00006 0.00013 1.88037 A30 1.88874 -0.00035 0.00047 -0.00088 -0.00041 1.88833 A31 2.11722 -0.00109 -0.00027 0.00117 0.00089 2.11811 A32 2.10405 0.00050 0.00047 -0.00180 -0.00134 2.10272 A33 2.06147 0.00059 -0.00027 0.00092 0.00064 2.06211 A34 2.11221 -0.00031 0.00017 -0.00061 -0.00045 2.11176 A35 2.08091 -0.00011 -0.00001 0.00031 0.00028 2.08119 A36 2.08958 0.00042 -0.00014 0.00037 0.00022 2.08980 A37 2.09992 -0.00015 0.00004 -0.00004 0.00001 2.09993 A38 2.08462 0.00022 -0.00012 0.00027 0.00015 2.08477 A39 2.09862 -0.00007 0.00008 -0.00023 -0.00015 2.09847 A40 2.08175 0.00016 -0.00011 0.00040 0.00030 2.08205 A41 2.10342 -0.00019 0.00015 -0.00037 -0.00022 2.10320 A42 2.09799 0.00003 -0.00004 -0.00003 -0.00007 2.09792 A43 2.09950 -0.00021 0.00017 -0.00070 -0.00054 2.09896 A44 2.09371 0.00026 -0.00023 0.00050 0.00027 2.09399 A45 2.08997 -0.00005 0.00006 0.00020 0.00026 2.09024 A46 2.11134 -0.00009 0.00002 0.00007 0.00008 2.11142 A47 2.09394 -0.00011 0.00015 -0.00074 -0.00060 2.09334 A48 2.07790 0.00019 -0.00016 0.00067 0.00051 2.07841 A49 1.87453 -0.00013 -0.00002 0.00046 0.00043 1.87496 D1 3.02707 -0.00031 0.00402 -0.02813 -0.02411 3.00296 D2 -1.05489 -0.00059 0.00387 -0.02716 -0.02329 -1.07818 D3 0.99975 -0.00050 0.00541 -0.03116 -0.02574 0.97401 D4 -1.02558 -0.00015 0.00292 -0.02542 -0.02250 -1.04808 D5 1.17565 -0.00043 0.00276 -0.02445 -0.02168 1.15397 D6 -3.05289 -0.00035 0.00431 -0.02845 -0.02414 -3.07703 D7 0.94008 0.00012 0.00301 -0.02337 -0.02037 0.91971 D8 3.14131 -0.00016 0.00286 -0.02240 -0.01955 3.12176 D9 -1.08723 -0.00007 0.00440 -0.02640 -0.02201 -1.10924 D10 2.25330 0.00030 0.00927 -0.02303 -0.01376 2.23954 D11 -0.92103 0.00035 0.00695 -0.01254 -0.00560 -0.92663 D12 0.03367 -0.00033 0.01032 -0.02632 -0.01599 0.01768 D13 -3.14066 -0.00027 0.00800 -0.01583 -0.00782 3.13470 D14 -1.95042 -0.00005 0.01007 -0.02735 -0.01728 -1.96770 D15 1.15843 0.00001 0.00776 -0.01686 -0.00911 1.14932 D16 -1.07345 0.00027 -0.01243 0.02854 0.01611 -1.05734 D17 1.17569 -0.00015 -0.01174 0.02694 0.01519 1.19088 D18 -3.07781 -0.00025 -0.01187 0.02699 0.01513 -3.06268 D19 -2.98518 0.00012 0.00565 -0.00781 -0.00216 -2.98734 D20 -0.86399 0.00017 0.00467 -0.00663 -0.00196 -0.86595 D21 1.14033 0.00001 0.00540 -0.00809 -0.00268 1.13765 D22 1.10615 -0.00007 0.00586 -0.01006 -0.00420 1.10195 D23 -3.05585 -0.00002 0.00488 -0.00888 -0.00399 -3.05985 D24 -1.05153 -0.00018 0.00562 -0.01034 -0.00472 -1.05625 D25 -0.96131 -0.00004 0.00516 -0.00821 -0.00306 -0.96437 D26 1.15987 0.00001 0.00418 -0.00703 -0.00285 1.15702 D27 -3.11899 -0.00014 0.00491 -0.00849 -0.00357 -3.12256 D28 3.07342 -0.00016 0.00752 -0.02424 -0.01672 3.05670 D29 -1.13044 -0.00035 0.00815 -0.02693 -0.01877 -1.14921 D30 0.97787 -0.00024 0.00759 -0.02480 -0.01722 0.96066 D31 -1.03689 0.00007 0.00646 -0.02073 -0.01427 -1.05116 D32 1.04243 -0.00012 0.00709 -0.02342 -0.01632 1.02611 D33 -3.13244 -0.00001 0.00652 -0.02129 -0.01477 3.13598 D34 1.02637 0.00006 0.00615 -0.01981 -0.01365 1.01272 D35 3.10569 -0.00013 0.00679 -0.02249 -0.01571 3.08999 D36 -1.06918 -0.00002 0.00622 -0.02037 -0.01415 -1.08333 D37 3.06834 -0.00001 -0.00251 0.00454 0.00203 3.07037 D38 -1.12503 0.00002 -0.00296 0.00534 0.00239 -1.12264 D39 0.98141 0.00000 -0.00242 0.00458 0.00216 0.98356 D40 0.95136 -0.00003 -0.00169 0.00391 0.00222 0.95359 D41 3.04118 0.00000 -0.00213 0.00472 0.00259 3.04377 D42 -1.13557 -0.00002 -0.00160 0.00396 0.00236 -1.13321 D43 -1.06578 0.00001 -0.00179 0.00459 0.00279 -1.06298 D44 1.02404 0.00005 -0.00224 0.00539 0.00315 1.02720 D45 3.13048 0.00002 -0.00171 0.00463 0.00293 3.13340 D46 3.12995 0.00003 -0.00263 0.00789 0.00527 3.13522 D47 0.02193 -0.00013 -0.00187 0.00545 0.00361 0.02553 D48 0.02032 -0.00002 -0.00037 -0.00229 -0.00267 0.01765 D49 -3.08770 -0.00019 0.00039 -0.00474 -0.00434 -3.09204 D50 -3.12504 -0.00004 0.00280 -0.00918 -0.00636 -3.13140 D51 0.01196 -0.00010 0.00294 -0.01034 -0.00739 0.00457 D52 -0.01516 -0.00001 0.00057 0.00099 0.00155 -0.01360 D53 3.12184 -0.00007 0.00070 -0.00018 0.00052 3.12237 D54 -0.01019 0.00004 -0.00009 0.00200 0.00190 -0.00828 D55 3.13834 0.00002 -0.00012 0.00102 0.00090 3.13924 D56 3.09768 0.00019 -0.00089 0.00445 0.00358 3.10125 D57 -0.03698 0.00018 -0.00092 0.00348 0.00257 -0.03441 D58 -0.00563 -0.00001 0.00038 -0.00032 0.00007 -0.00557 D59 -3.13978 0.00000 -0.00020 -0.00025 -0.00046 -3.14024 D60 3.12897 0.00001 0.00041 0.00067 0.00108 3.13005 D61 -0.00518 0.00002 -0.00017 0.00073 0.00055 -0.00463 D62 0.01074 -0.00003 -0.00019 -0.00098 -0.00117 0.00957 D63 -3.13020 0.00002 -0.00035 0.00057 0.00022 -3.12998 D64 -3.13827 -0.00004 0.00039 -0.00104 -0.00065 -3.13892 D65 0.00398 0.00001 0.00023 0.00051 0.00074 0.00472 D66 -0.00022 0.00004 -0.00029 0.00063 0.00035 0.00013 D67 -3.13726 0.00010 -0.00043 0.00179 0.00137 -3.13589 D68 3.14073 -0.00001 -0.00013 -0.00091 -0.00104 3.13968 D69 0.00368 0.00005 -0.00027 0.00025 -0.00002 0.00367 Item Value Threshold Converged? Maximum Force 0.001568 0.000450 NO RMS Force 0.000347 0.000300 NO Maximum Displacement 0.085029 0.001800 NO RMS Displacement 0.021710 0.001200 NO Predicted change in Energy=-5.849980D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.134587 -0.194434 0.141101 2 6 0 -0.038821 0.216090 1.640771 3 6 0 1.375626 -0.084001 2.180319 4 6 0 1.525374 0.080157 3.697921 5 1 0 2.529437 -0.216950 4.021473 6 1 0 1.373425 1.116710 4.018462 7 1 0 0.804027 -0.544753 4.239695 8 1 0 1.636569 -1.116182 1.908774 9 1 0 2.099708 0.555068 1.661643 10 6 0 -0.463144 1.676254 1.864561 11 1 0 -0.473613 1.926042 2.929450 12 1 0 0.232451 2.376036 1.381766 13 1 0 -1.466191 1.863405 1.468260 14 1 0 -0.742882 -0.423208 2.191513 15 6 0 -1.550048 -0.115688 -0.434638 16 6 0 -1.816522 0.579929 -1.616717 17 6 0 -3.112054 0.640666 -2.140258 18 6 0 -4.162701 -0.003760 -1.492686 19 6 0 -3.907336 -0.717436 -0.317636 20 6 0 -2.617315 -0.772184 0.203851 21 1 0 -2.439440 -1.336878 1.115342 22 1 0 -4.717497 -1.233826 0.191211 23 1 0 -5.170249 0.040390 -1.897443 24 1 0 -3.291358 1.190830 -3.060557 25 1 0 -0.998246 1.053813 -2.148839 26 8 0 0.810580 0.526198 -0.649636 27 1 0 0.602731 1.470433 -0.562437 28 1 0 0.203124 -1.236505 0.067363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557790 0.000000 3 C 2.539950 1.543317 0.000000 4 C 3.934696 2.587866 1.533782 0.000000 5 H 4.706890 3.528628 2.176879 1.095947 0.000000 6 H 4.362010 2.908431 2.195560 1.095572 1.764942 7 H 4.219264 2.836139 2.186333 1.097440 1.769778 8 H 2.666698 2.157245 1.098738 2.155142 2.463601 9 H 2.804617 2.165329 1.096234 2.168370 2.519817 10 C 2.564710 1.536949 2.565009 3.140531 4.146327 11 H 3.519411 2.184874 2.832164 2.827328 3.847497 12 H 2.877722 2.192268 2.827776 3.508174 4.355201 13 H 2.787333 2.186502 3.517860 4.135314 5.178013 14 H 2.150941 1.098964 2.145522 2.769048 3.754912 15 C 1.530100 2.588668 3.924101 5.155057 6.042299 16 C 2.553129 3.728783 5.004806 6.297889 7.163208 17 C 3.842825 4.890931 6.271507 7.476914 8.398146 18 C 4.351014 5.183943 6.646086 7.700885 8.673875 19 C 3.836353 4.435339 5.877984 6.802587 7.778843 20 C 2.549838 3.112886 4.508170 5.486063 6.432074 21 H 2.750758 2.907019 4.154348 4.939378 5.864262 22 H 4.699565 5.108179 6.511896 7.279904 8.259721 23 H 5.437711 6.235494 7.713112 8.725884 9.715192 24 H 4.704761 5.799276 7.132511 8.373262 9.274624 25 H 2.747335 3.997926 5.066704 6.442147 7.220258 26 O 1.427556 2.462440 2.949621 4.428446 5.032494 27 H 1.952021 2.615165 3.245973 4.575454 5.250875 28 H 1.097905 2.155036 2.677238 4.082020 4.699596 6 7 8 9 10 6 H 0.000000 7 H 1.770203 0.000000 8 H 3.083154 2.540247 0.000000 9 H 2.529334 3.087840 1.751755 0.000000 10 C 2.885371 3.489966 3.494059 2.804718 0.000000 11 H 2.291836 3.074725 3.840544 3.179448 1.093844 12 H 3.136860 4.126193 3.800641 2.623148 1.098471 13 H 3.889023 4.316708 4.324247 3.803259 1.094616 14 H 3.191841 2.569582 2.494382 3.052558 2.143104 15 C 5.467687 5.251205 4.080085 4.262045 3.111066 16 C 6.497625 6.513812 5.218209 5.107359 3.892666 17 C 7.633871 7.579229 6.483101 6.451685 4.912000 18 C 7.891571 7.604029 6.814613 7.034191 5.270700 19 C 7.074763 6.557136 5.987552 6.451464 4.728022 20 C 5.834825 5.295786 4.595719 5.112442 3.659681 21 H 5.383878 4.572650 4.158376 4.947906 3.680495 22 H 7.567840 6.881299 6.583162 7.199764 5.419243 23 H 8.886848 8.584802 7.884017 8.110750 6.243842 24 H 8.478102 8.548574 7.368922 7.194926 5.700107 25 H 6.607903 6.827662 5.302390 4.936176 4.096479 26 O 4.738844 5.005252 3.150418 2.646639 3.044041 27 H 4.658726 5.211715 3.723745 2.832907 2.658715 28 H 4.745356 4.271763 2.336672 3.057530 3.486832 11 12 13 14 15 11 H 0.000000 12 H 1.759645 0.000000 13 H 1.767544 1.776417 0.000000 14 H 2.477102 3.072903 2.504969 0.000000 15 C 4.079763 3.561645 2.746792 2.764553 0.000000 16 C 4.927785 4.051566 3.359632 4.081862 1.397211 17 C 5.857945 5.157701 4.150345 5.050648 2.433326 18 C 6.073615 5.765698 4.418673 5.044246 2.820984 19 C 5.414980 5.440163 3.976098 4.049218 2.435692 20 C 4.393720 4.406807 3.141679 2.754285 1.406313 21 H 4.219256 4.582109 3.363567 2.207090 2.164432 22 H 5.957624 6.241035 4.668478 4.522817 3.416819 23 H 6.993781 6.737776 5.326480 6.044507 3.907687 24 H 6.660362 5.792770 4.928872 6.056739 3.410953 25 H 5.179290 3.965862 3.736016 4.591890 2.147254 26 O 4.051984 2.807619 3.384862 3.374425 2.455769 27 H 3.682305 2.176499 2.925508 3.602886 2.677044 28 H 4.318706 3.844342 3.789270 2.463411 2.140525 16 17 18 19 20 16 C 0.000000 17 C 1.398638 0.000000 18 C 2.420875 1.392298 0.000000 19 C 2.782493 2.408083 1.398315 0.000000 20 C 2.404984 2.781323 2.420109 1.392515 0.000000 21 H 3.395044 3.868078 3.398329 2.142861 1.086892 22 H 3.869621 3.395131 2.157862 1.087173 2.150357 23 H 3.408431 2.157651 1.086706 2.159870 3.404877 24 H 2.152445 1.087097 2.155111 3.397723 3.868348 25 H 1.085032 2.153822 3.400408 3.866966 3.389808 26 O 2.799963 4.197870 5.071993 4.890355 3.763602 27 H 2.785190 4.120396 5.074244 5.018705 3.998153 28 H 3.196017 4.403154 4.797275 4.160954 2.861661 21 22 23 24 25 21 H 0.000000 22 H 2.460524 0.000000 23 H 4.293141 2.488189 0.000000 24 H 4.955119 4.299631 2.491301 0.000000 25 H 4.295034 4.953983 4.300679 2.471511 0.000000 26 O 4.141115 5.862111 6.128894 4.804182 2.407869 27 H 4.466625 6.015465 6.095454 4.634944 2.292023 28 H 2.844553 4.922180 5.862087 5.280838 3.405935 26 27 28 26 O 0.000000 27 H 0.970764 0.000000 28 H 1.997552 2.807818 0.000000 Stoichiometry C11H16O Framework group C1[X(C11H16O)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.498271 0.586072 -0.649626 2 6 0 1.570494 -0.301260 0.050151 3 6 0 2.977048 0.061489 -0.471236 4 6 0 4.089884 -0.889272 -0.012828 5 1 0 5.045434 -0.617161 -0.475408 6 1 0 4.234587 -0.863139 1.072831 7 1 0 3.868936 -1.926781 -0.294130 8 1 0 2.946907 0.067217 -1.569546 9 1 0 3.215841 1.088734 -0.172110 10 6 0 1.466658 -0.226817 1.581780 11 1 0 2.166740 -0.918325 2.059479 12 1 0 1.710311 0.777776 1.953352 13 1 0 0.459028 -0.482822 1.924310 14 1 0 1.367770 -1.339666 -0.247067 15 6 0 -0.943377 0.174240 -0.344256 16 6 0 -1.883638 1.101974 0.111175 17 6 0 -3.201453 0.718744 0.380782 18 6 0 -3.602939 -0.600547 0.189019 19 6 0 -2.676533 -1.535996 -0.282142 20 6 0 -1.363936 -1.152590 -0.545176 21 1 0 -0.661122 -1.894162 -0.915930 22 1 0 -2.980853 -2.566738 -0.446175 23 1 0 -4.626393 -0.901368 0.396338 24 1 0 -3.911803 1.460919 0.736253 25 1 0 -1.590450 2.140100 0.227922 26 8 0 0.730194 1.970826 -0.391585 27 1 0 0.675723 2.100689 0.568910 28 1 0 0.654914 0.491884 -1.732210 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0323432 0.4952521 0.4471239 Standard basis: 6-31G(d) (6D, 7F) There are 212 symmetry adapted cartesian basis functions of A symmetry. There are 212 symmetry adapted basis functions of A symmetry. 212 basis functions, 400 primitive gaussians, 212 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 696.1520683081 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 212 RedAO= T EigKep= 4.58D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Initial guess from the checkpoint file: "/scratch/webmo-13362/385173/Gau-23057.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.007404 -0.000363 -0.000108 Ang= 0.85 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -504.026458404 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0098 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 0.000476025 0.001090374 0.000903500 2 6 0.000437622 -0.000890760 -0.001148662 3 6 -0.000926599 0.000239051 0.000737594 4 6 0.000128435 -0.000067481 -0.000564932 5 1 -0.000031321 -0.000006619 0.000108003 6 1 0.000003671 0.000010691 0.000050290 7 1 -0.000024914 -0.000015274 0.000078038 8 1 0.000132080 -0.000112786 -0.000072129 9 1 0.000190203 0.000097687 -0.000346618 10 6 0.000223037 -0.000406689 -0.000180084 11 1 -0.000135572 0.000156547 0.000049122 12 1 0.000186626 0.000297705 0.000082907 13 1 -0.000112192 0.000273907 -0.000051789 14 1 -0.000377563 -0.000051735 0.000007378 15 6 -0.001580487 -0.001594379 0.002690766 16 6 -0.000380811 0.000326400 -0.001608778 17 6 0.001384687 0.000474178 -0.000130281 18 6 -0.000392614 -0.000695143 0.001078126 19 6 -0.001034465 0.000270718 -0.000901931 20 6 0.001480944 0.000786626 -0.000544026 21 1 0.000131734 -0.000282155 0.000146093 22 1 0.000119635 0.000000539 0.000112844 23 1 0.000027391 0.000035654 -0.000108013 24 1 -0.000135732 -0.000101439 -0.000059268 25 1 0.000210356 0.000195680 0.000288512 26 8 0.000056928 -0.000161165 -0.000299017 27 1 -0.000175138 0.000023605 -0.000026461 28 1 0.000118033 0.000106264 -0.000291182 ------------------------------------------------------------------- Cartesian Forces: Max 0.002690766 RMS 0.000617018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001362954 RMS 0.000293863 Search for a local minimum. Step number 13 out of a maximum of 156 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 11 12 13 DE= -6.95D-05 DEPred=-5.85D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 9.45D-02 DXNew= 2.4000D+00 2.8351D-01 Trust test= 1.19D+00 RLast= 9.45D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00073 0.00231 0.00251 0.00291 0.00519 Eigenvalues --- 0.00553 0.01411 0.01728 0.01765 0.01765 Eigenvalues --- 0.01766 0.01770 0.01772 0.01802 0.01871 Eigenvalues --- 0.03306 0.03645 0.04601 0.04672 0.04884 Eigenvalues --- 0.05213 0.05339 0.05383 0.05446 0.05475 Eigenvalues --- 0.06888 0.08340 0.08689 0.12483 0.15523 Eigenvalues --- 0.15854 0.15887 0.15981 0.16000 0.16000 Eigenvalues --- 0.16006 0.16019 0.16033 0.16129 0.16152 Eigenvalues --- 0.16954 0.17772 0.17877 0.19849 0.21987 Eigenvalues --- 0.22023 0.22789 0.23783 0.23912 0.27666 Eigenvalues --- 0.28550 0.28696 0.28862 0.31803 0.32786 Eigenvalues --- 0.34368 0.34549 0.34694 0.34779 0.34812 Eigenvalues --- 0.34812 0.34813 0.34813 0.34814 0.34818 Eigenvalues --- 0.34852 0.34858 0.34901 0.35001 0.36467 Eigenvalues --- 0.37793 0.38222 0.40856 0.41496 0.41752 Eigenvalues --- 0.41925 0.42173 0.60692 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.98151081D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.44513 -1.41310 0.21236 -0.44090 0.19651 Iteration 1 RMS(Cart)= 0.06472022 RMS(Int)= 0.00130737 Iteration 2 RMS(Cart)= 0.00181218 RMS(Int)= 0.00000917 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000911 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000911 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94380 -0.00136 -0.00007 -0.00469 -0.00477 2.93903 R2 2.89147 -0.00023 -0.00055 -0.00026 -0.00080 2.89067 R3 2.69769 0.00003 -0.00281 -0.00001 -0.00282 2.69487 R4 2.07474 -0.00004 -0.00045 0.00017 -0.00028 2.07446 R5 2.91645 -0.00051 -0.00139 -0.00117 -0.00257 2.91388 R6 2.90441 0.00024 0.00034 0.00051 0.00086 2.90527 R7 2.07674 0.00028 0.00002 0.00032 0.00034 2.07708 R8 2.89843 -0.00033 -0.00094 -0.00079 -0.00173 2.89670 R9 2.07631 0.00016 0.00004 0.00048 0.00052 2.07683 R10 2.07158 0.00034 0.00090 0.00111 0.00201 2.07359 R11 2.07104 0.00001 0.00004 0.00000 0.00004 2.07108 R12 2.07033 0.00002 0.00031 -0.00030 0.00001 2.07034 R13 2.07386 0.00006 0.00009 0.00015 0.00025 2.07411 R14 2.06707 0.00008 0.00026 -0.00013 0.00013 2.06719 R15 2.07581 0.00027 0.00116 0.00061 0.00177 2.07758 R16 2.06852 0.00017 -0.00022 0.00105 0.00083 2.06935 R17 2.64035 0.00096 -0.00114 0.00234 0.00120 2.64155 R18 2.65755 -0.00131 -0.00096 -0.00234 -0.00330 2.65425 R19 2.64304 -0.00074 -0.00031 -0.00111 -0.00142 2.64162 R20 2.05041 0.00010 0.00023 0.00028 0.00051 2.05092 R21 2.63106 0.00090 0.00048 0.00182 0.00230 2.63336 R22 2.05432 0.00002 0.00004 0.00005 0.00009 2.05440 R23 2.64243 -0.00051 -0.00028 -0.00078 -0.00106 2.64137 R24 2.05358 0.00002 0.00000 0.00006 0.00007 2.05365 R25 2.63147 0.00078 0.00014 0.00164 0.00178 2.63325 R26 2.05446 -0.00004 -0.00001 -0.00010 -0.00011 2.05435 R27 2.05393 0.00029 0.00079 0.00072 0.00151 2.05544 R28 1.83448 0.00005 -0.00083 0.00067 -0.00016 1.83431 A1 1.98837 -0.00050 -0.00619 -0.00509 -0.01129 1.97708 A2 1.93854 0.00050 0.00435 -0.00006 0.00430 1.94284 A3 1.87117 0.00021 -0.00084 0.00362 0.00275 1.87392 A4 1.95852 0.00002 0.00275 0.00007 0.00283 1.96135 A5 1.88402 0.00000 -0.00090 0.00148 0.00057 1.88459 A6 1.81138 -0.00021 0.00117 0.00085 0.00199 1.81338 A7 1.91948 0.00023 0.00327 0.00068 0.00395 1.92343 A8 1.95365 -0.00010 0.00158 -0.00508 -0.00351 1.95014 A9 1.86477 -0.00011 -0.00353 0.00028 -0.00327 1.86150 A10 1.96801 -0.00019 -0.00153 0.00180 0.00028 1.96829 A11 1.87428 0.00005 0.00276 0.00281 0.00558 1.87986 A12 1.87845 0.00012 -0.00278 -0.00025 -0.00305 1.87540 A13 1.99828 0.00020 -0.00043 0.00284 0.00241 2.00069 A14 1.89012 -0.00002 -0.00020 -0.00041 -0.00061 1.88951 A15 1.90350 -0.00015 0.00068 -0.00107 -0.00039 1.90310 A16 1.89852 -0.00007 0.00113 -0.00159 -0.00046 1.89806 A17 1.91906 0.00006 0.00002 0.00083 0.00084 1.91990 A18 1.84819 -0.00004 -0.00128 -0.00089 -0.00217 1.84602 A19 1.93108 0.00013 0.00044 0.00097 0.00141 1.93250 A20 1.95758 0.00003 0.00042 0.00009 0.00051 1.95810 A21 1.94265 0.00003 -0.00026 -0.00006 -0.00033 1.94232 A22 1.87254 -0.00007 0.00006 -0.00045 -0.00040 1.87214 A23 1.87767 -0.00009 -0.00019 -0.00048 -0.00067 1.87700 A24 1.87879 -0.00005 -0.00050 -0.00013 -0.00063 1.87816 A25 1.94051 0.00014 -0.00070 0.00126 0.00057 1.94107 A26 1.94594 0.00012 0.00405 0.00043 0.00447 1.95041 A27 1.94196 0.00029 0.00109 0.00002 0.00110 1.94306 A28 1.86342 -0.00019 -0.00462 0.00036 -0.00426 1.85916 A29 1.88037 -0.00022 0.00045 -0.00225 -0.00180 1.87857 A30 1.88833 -0.00018 -0.00059 0.00007 -0.00053 1.88780 A31 2.11811 -0.00129 0.00269 -0.00290 -0.00024 2.11786 A32 2.10272 0.00089 -0.00339 0.00136 -0.00206 2.10066 A33 2.06211 0.00040 0.00105 0.00124 0.00227 2.06438 A34 2.11176 -0.00021 -0.00071 -0.00078 -0.00148 2.11028 A35 2.08119 -0.00018 0.00065 -0.00093 -0.00028 2.08090 A36 2.08980 0.00039 0.00010 0.00177 0.00187 2.09167 A37 2.09993 -0.00014 0.00005 -0.00050 -0.00045 2.09948 A38 2.08477 0.00023 0.00004 0.00137 0.00141 2.08618 A39 2.09847 -0.00008 -0.00008 -0.00089 -0.00097 2.09750 A40 2.08205 0.00013 0.00040 0.00075 0.00114 2.08319 A41 2.10320 -0.00018 -0.00022 -0.00118 -0.00140 2.10180 A42 2.09792 0.00005 -0.00017 0.00041 0.00024 2.09816 A43 2.09896 -0.00009 -0.00085 -0.00035 -0.00119 2.09777 A44 2.09399 0.00020 0.00036 0.00098 0.00133 2.09532 A45 2.09024 -0.00011 0.00049 -0.00063 -0.00014 2.09009 A46 2.11142 -0.00009 0.00012 -0.00048 -0.00037 2.11106 A47 2.09334 -0.00001 -0.00097 -0.00032 -0.00130 2.09204 A48 2.07841 0.00010 0.00084 0.00079 0.00163 2.08004 A49 1.87496 -0.00020 0.00099 -0.00075 0.00024 1.87520 D1 3.00296 -0.00017 -0.03395 -0.01437 -0.04831 2.95465 D2 -1.07818 -0.00031 -0.03229 -0.01527 -0.04755 -1.12573 D3 0.97401 -0.00028 -0.03695 -0.01820 -0.05514 0.91887 D4 -1.04808 -0.00013 -0.03156 -0.01856 -0.05013 -1.09820 D5 1.15397 -0.00027 -0.02990 -0.01946 -0.04937 1.10460 D6 -3.07703 -0.00024 -0.03456 -0.02240 -0.05696 -3.13398 D7 0.91971 -0.00001 -0.02848 -0.01561 -0.04409 0.87562 D8 3.12176 -0.00015 -0.02682 -0.01651 -0.04333 3.07843 D9 -1.10924 -0.00012 -0.03148 -0.01945 -0.05092 -1.16015 D10 2.23954 0.00011 -0.04208 -0.01690 -0.05898 2.18056 D11 -0.92663 0.00002 -0.02847 -0.03181 -0.06030 -0.98692 D12 0.01768 -0.00017 -0.04525 -0.01255 -0.05779 -0.04011 D13 3.13470 -0.00027 -0.03164 -0.02746 -0.05910 3.07560 D14 -1.96770 0.00007 -0.04758 -0.01447 -0.06205 -2.02975 D15 1.14932 -0.00003 -0.03397 -0.02939 -0.06336 1.08596 D16 -1.05734 0.00013 0.03416 0.00892 0.04307 -1.01427 D17 1.19088 -0.00012 0.03164 0.00201 0.03365 1.22453 D18 -3.06268 -0.00023 0.03256 0.00428 0.03684 -3.02585 D19 -2.98734 -0.00003 -0.00511 -0.01136 -0.01647 -3.00381 D20 -0.86595 0.00000 -0.00409 -0.01181 -0.01591 -0.88186 D21 1.13765 -0.00014 -0.00535 -0.01365 -0.01900 1.11865 D22 1.10195 0.00006 -0.00858 -0.00654 -0.01512 1.08682 D23 -3.05985 0.00009 -0.00756 -0.00700 -0.01456 -3.07441 D24 -1.05625 -0.00005 -0.00882 -0.00884 -0.01766 -1.07390 D25 -0.96437 -0.00002 -0.00605 -0.00910 -0.01515 -0.97951 D26 1.15702 0.00001 -0.00504 -0.00956 -0.01459 1.14244 D27 -3.12256 -0.00012 -0.00629 -0.01139 -0.01768 -3.14024 D28 3.05670 -0.00011 -0.02647 -0.02414 -0.05061 3.00609 D29 -1.14921 -0.00018 -0.03009 -0.02256 -0.05264 -1.20186 D30 0.96066 -0.00012 -0.02730 -0.02216 -0.04945 0.91120 D31 -1.05116 -0.00003 -0.02206 -0.02583 -0.04789 -1.09905 D32 1.02611 -0.00009 -0.02567 -0.02425 -0.04992 0.97618 D33 3.13598 -0.00004 -0.02289 -0.02385 -0.04674 3.08925 D34 1.01272 0.00000 -0.02135 -0.02147 -0.04282 0.96989 D35 3.08999 -0.00007 -0.02496 -0.01989 -0.04486 3.04513 D36 -1.08333 -0.00001 -0.02218 -0.01949 -0.04167 -1.12500 D37 3.07037 0.00001 0.00531 -0.01118 -0.00587 3.06449 D38 -1.12264 0.00003 0.00596 -0.01102 -0.00506 -1.12770 D39 0.98356 0.00001 0.00542 -0.01117 -0.00575 0.97781 D40 0.95359 -0.00005 0.00502 -0.01138 -0.00637 0.94722 D41 3.04377 -0.00003 0.00567 -0.01123 -0.00556 3.03821 D42 -1.13321 -0.00005 0.00513 -0.01138 -0.00625 -1.13946 D43 -1.06298 -0.00001 0.00590 -0.00987 -0.00397 -1.06695 D44 1.02720 0.00002 0.00655 -0.00971 -0.00316 1.02404 D45 3.13340 0.00000 0.00602 -0.00986 -0.00385 3.12956 D46 3.13522 -0.00004 0.00937 -0.00682 0.00259 3.13782 D47 0.02553 -0.00017 0.00736 -0.00905 -0.00165 0.02388 D48 0.01765 0.00004 -0.00382 0.00776 0.00394 0.02159 D49 -3.09204 -0.00009 -0.00583 0.00552 -0.00031 -3.09235 D50 -3.13140 0.00007 -0.01085 0.00800 -0.00282 -3.13422 D51 0.00457 0.00000 -0.01315 0.00504 -0.00808 -0.00351 D52 -0.01360 -0.00005 0.00239 -0.00651 -0.00412 -0.01772 D53 3.12237 -0.00012 0.00008 -0.00946 -0.00938 3.11298 D54 -0.00828 -0.00001 0.00269 -0.00371 -0.00101 -0.00930 D55 3.13924 0.00001 0.00130 -0.00036 0.00094 3.14018 D56 3.10125 0.00011 0.00472 -0.00152 0.00322 3.10447 D57 -0.03441 0.00013 0.00333 0.00184 0.00517 -0.02924 D58 -0.00557 -0.00002 -0.00002 -0.00177 -0.00179 -0.00736 D59 -3.14024 0.00002 -0.00065 0.00185 0.00120 -3.13904 D60 3.13005 -0.00003 0.00138 -0.00514 -0.00375 3.12630 D61 -0.00463 0.00000 0.00076 -0.00152 -0.00076 -0.00539 D62 0.00957 0.00002 -0.00139 0.00301 0.00162 0.01119 D63 -3.12998 0.00002 0.00062 0.00216 0.00278 -3.12720 D64 -3.13892 -0.00002 -0.00077 -0.00061 -0.00138 -3.14029 D65 0.00472 -0.00001 0.00124 -0.00146 -0.00021 0.00451 D66 0.00013 0.00002 0.00018 0.00119 0.00137 0.00150 D67 -3.13589 0.00009 0.00247 0.00413 0.00661 -3.12928 D68 3.13968 0.00001 -0.00183 0.00204 0.00021 3.13990 D69 0.00367 0.00009 0.00046 0.00498 0.00545 0.00912 Item Value Threshold Converged? Maximum Force 0.001363 0.000450 NO RMS Force 0.000294 0.000300 YES Maximum Displacement 0.218562 0.001800 NO RMS Displacement 0.064890 0.001200 NO Predicted change in Energy=-8.505992D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128419 -0.191303 0.131640 2 6 0 -0.038340 0.234656 1.624725 3 6 0 1.351635 -0.112788 2.194711 4 6 0 1.490084 0.088394 3.707997 5 1 0 2.472748 -0.249938 4.055917 6 1 0 1.387354 1.140243 3.996701 7 1 0 0.730182 -0.482383 4.257017 8 1 0 1.568612 -1.163551 1.956700 9 1 0 2.112407 0.475814 1.666660 10 6 0 -0.407870 1.714434 1.817878 11 1 0 -0.475129 1.970363 2.879301 12 1 0 0.348109 2.383340 1.382269 13 1 0 -1.374471 1.946801 1.358713 14 1 0 -0.782072 -0.364561 2.168709 15 6 0 -1.548562 -0.121078 -0.432421 16 6 0 -1.839113 0.621792 -1.580332 17 6 0 -3.139432 0.676035 -2.090542 18 6 0 -4.169770 -0.022990 -1.464719 19 6 0 -3.888514 -0.785589 -0.327596 20 6 0 -2.592038 -0.833696 0.180884 21 1 0 -2.389367 -1.441593 1.059782 22 1 0 -4.681083 -1.346138 0.161725 23 1 0 -5.180990 0.015754 -1.860881 24 1 0 -3.340441 1.261842 -2.984023 25 1 0 -1.035659 1.140845 -2.093091 26 8 0 0.809799 0.524368 -0.669123 27 1 0 0.620749 1.470539 -0.563121 28 1 0 0.210640 -1.233393 0.067148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555268 0.000000 3 C 2.540273 1.541957 0.000000 4 C 3.935494 2.587952 1.532866 0.000000 5 H 4.708446 3.528610 2.177107 1.095968 0.000000 6 H 4.359964 2.911866 2.195116 1.095577 1.764707 7 H 4.223820 2.834384 2.185386 1.097570 1.769465 8 H 2.675074 2.155802 1.099013 2.154200 2.461476 9 H 2.796897 2.164631 1.097298 2.168971 2.522917 10 C 2.559947 1.537402 2.564490 3.133495 4.143132 11 H 3.513211 2.185732 2.853989 2.844399 3.873518 12 H 2.901713 2.196581 2.810299 3.461198 4.312382 13 H 2.762217 2.188024 3.517450 4.144694 5.186682 14 H 2.146376 1.099143 2.148668 2.781595 3.764113 15 C 1.529675 2.576659 3.913188 5.140070 6.027663 16 C 2.553125 3.696627 4.997143 6.271722 7.149781 17 C 3.841428 4.859506 6.257421 7.443171 8.374542 18 C 4.348472 5.165246 6.624606 7.668334 8.640138 19 C 3.834370 4.435797 5.854388 6.780794 7.743886 20 C 2.546470 3.122086 4.486397 5.473070 6.403804 21 H 2.745280 2.942160 4.129030 4.940045 5.834127 22 H 4.696946 5.118041 6.484433 7.260663 8.218497 23 H 5.435208 6.216447 7.690224 8.690277 9.677748 24 H 4.704898 5.761904 7.122111 8.336311 9.254156 25 H 2.747204 3.954488 5.065176 6.414020 7.214811 26 O 1.426064 2.462725 2.983471 4.451072 5.068625 27 H 1.950811 2.597783 3.262936 4.572583 5.265496 28 H 1.097757 2.154810 2.661607 4.079201 4.689840 6 7 8 9 10 6 H 0.000000 7 H 1.769902 0.000000 8 H 3.082519 2.541341 0.000000 9 H 2.529083 3.088468 1.751386 0.000000 10 C 2.880937 3.474273 3.494074 2.812267 0.000000 11 H 2.325194 3.060529 3.853503 3.224829 1.093912 12 H 3.075805 4.077072 3.794737 2.613863 1.099406 13 H 3.903485 4.327894 4.323611 3.796966 1.095054 14 H 3.211293 2.581052 2.491796 3.055534 2.141339 15 C 5.461471 5.226285 4.063425 4.262056 3.119957 16 C 6.463914 6.472645 5.225958 5.116520 3.845797 17 C 7.600119 7.523786 6.475332 6.460532 4.880107 18 C 7.877935 7.547108 6.777611 7.037051 5.286395 19 C 7.088241 6.514826 5.927991 6.448197 4.792500 20 C 5.855976 5.270239 4.535783 5.104326 3.734073 21 H 5.436451 4.568806 4.067846 4.930590 3.802835 22 H 7.597043 6.841000 6.504918 7.192763 5.510925 23 H 8.872367 8.521665 7.843584 8.114730 6.261106 24 H 8.431924 8.487929 7.375098 7.209732 5.644737 25 H 6.554125 6.787999 5.337909 4.948566 4.002349 26 O 4.741602 5.028593 3.212447 2.674889 3.013992 27 H 4.635597 5.201885 3.766480 2.861196 2.605129 28 H 4.739219 4.288233 2.327955 3.016048 3.483862 11 12 13 14 15 11 H 0.000000 12 H 1.757662 0.000000 13 H 1.766793 1.777190 0.000000 14 H 2.459883 3.073557 2.519806 0.000000 15 C 4.061267 3.628026 2.741276 2.722622 0.000000 16 C 4.854629 4.082156 3.257227 4.018151 1.397847 17 C 5.785597 5.209439 4.077658 4.978072 2.432205 18 C 6.041055 5.857218 4.434585 4.979454 2.818863 19 C 5.434212 5.560101 4.077990 4.007341 2.434735 20 C 4.430068 4.520742 3.255904 2.729012 1.404567 21 H 4.314673 4.714646 3.549731 2.230048 2.162726 22 H 6.006201 6.378989 4.817666 4.493747 3.415621 23 H 6.959522 6.833332 5.346430 5.977685 3.905605 24 H 6.564341 5.824746 4.815969 5.978384 3.410860 25 H 5.072177 3.941666 3.560802 4.526973 2.147870 26 O 4.041443 2.806625 3.302495 3.373060 2.456521 27 H 3.647060 2.166121 2.810903 3.577484 2.693741 28 H 4.317701 3.850869 3.780787 2.481311 2.140468 16 17 18 19 20 16 C 0.000000 17 C 1.397886 0.000000 18 C 2.420965 1.393516 0.000000 19 C 2.783902 2.409450 1.397753 0.000000 20 C 2.405665 2.781781 2.419607 1.393455 0.000000 21 H 3.395665 3.869301 3.399320 2.145367 1.087692 22 H 3.870956 3.396848 2.158120 1.087113 2.151063 23 H 3.407951 2.157932 1.086743 2.159539 3.404856 24 H 2.152672 1.087144 2.155658 3.398376 3.868853 25 H 1.085301 2.154511 3.401767 3.868708 3.389999 26 O 2.802950 4.199983 5.072344 4.889455 3.760232 27 H 2.793925 4.135604 5.098292 5.047677 4.023064 28 H 3.218290 4.418656 4.795798 4.142392 2.833318 21 22 23 24 25 21 H 0.000000 22 H 2.463246 0.000000 23 H 4.295031 2.489094 0.000000 24 H 4.956355 4.300535 2.490342 0.000000 25 H 4.294429 4.955643 4.301572 2.473949 0.000000 26 O 4.133858 5.859939 6.129317 4.809066 2.411107 27 H 4.491673 6.047189 6.120520 4.647080 2.278858 28 H 2.790825 4.893936 5.860660 5.305281 3.443384 26 27 28 26 O 0.000000 27 H 0.970677 0.000000 28 H 1.997701 2.806541 0.000000 Stoichiometry C11H16O Framework group C1[X(C11H16O)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.497935 0.559400 -0.682482 2 6 0 1.560472 -0.284199 0.077922 3 6 0 2.966005 -0.011894 -0.494756 4 6 0 4.066627 -0.929114 0.050238 5 1 0 5.019630 -0.733552 -0.454427 6 1 0 4.231538 -0.784931 1.123692 7 1 0 3.819017 -1.986525 -0.108603 8 1 0 2.920664 -0.124885 -1.587004 9 1 0 3.228854 1.038051 -0.314231 10 6 0 1.483409 -0.061449 1.597148 11 1 0 2.136904 -0.756223 2.132756 12 1 0 1.806998 0.951205 1.877358 13 1 0 0.464624 -0.209744 1.970281 14 1 0 1.320347 -1.339645 -0.113102 15 6 0 -0.941005 0.157263 -0.354393 16 6 0 -1.869786 1.093255 0.109567 17 6 0 -3.183763 0.716679 0.402382 18 6 0 -3.592809 -0.603521 0.224509 19 6 0 -2.679116 -1.544960 -0.257746 20 6 0 -1.368855 -1.167011 -0.544258 21 1 0 -0.674754 -1.910466 -0.929711 22 1 0 -2.989800 -2.575027 -0.413477 23 1 0 -4.614431 -0.898148 0.449221 24 1 0 -3.887251 1.462877 0.763181 25 1 0 -1.568279 2.130203 0.217778 26 8 0 0.724188 1.956649 -0.508800 27 1 0 0.699281 2.139153 0.444241 28 1 0 0.658467 0.397761 -1.756341 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0063204 0.4966059 0.4499003 Standard basis: 6-31G(d) (6D, 7F) There are 212 symmetry adapted cartesian basis functions of A symmetry. There are 212 symmetry adapted basis functions of A symmetry. 212 basis functions, 400 primitive gaussians, 212 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 696.3786191955 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 212 RedAO= T EigKep= 4.60D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Initial guess from the checkpoint file: "/scratch/webmo-13362/385173/Gau-23057.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999666 0.025813 -0.000913 0.001081 Ang= 2.96 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -504.026521571 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0098 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 -0.000352462 0.000665317 0.000640371 2 6 0.000291249 -0.000278083 -0.000408777 3 6 -0.000053533 -0.000047619 0.000120838 4 6 0.000039942 0.000027534 -0.000010441 5 1 -0.000015278 -0.000015701 -0.000001443 6 1 -0.000031312 0.000089658 -0.000047440 7 1 0.000002489 0.000022731 0.000014602 8 1 -0.000031206 -0.000082483 0.000016212 9 1 -0.000208637 0.000060294 -0.000034368 10 6 0.000427140 0.000554477 0.000094650 11 1 -0.000165497 -0.000044823 0.000106473 12 1 -0.000034623 -0.000396903 0.000023823 13 1 -0.000168475 0.000020867 0.000111458 14 1 0.000042170 -0.000060517 0.000139707 15 6 -0.000503564 -0.001325950 0.000765557 16 6 -0.000396804 0.000490941 -0.000736544 17 6 0.000545459 0.000152803 0.000010941 18 6 -0.000084419 -0.000404319 0.000397337 19 6 -0.000328402 0.000233586 -0.000435758 20 6 0.000505060 0.000276436 -0.000218551 21 1 -0.000051630 0.000069478 -0.000028688 22 1 0.000057446 -0.000009109 0.000038911 23 1 0.000020588 0.000040238 -0.000050970 24 1 -0.000106759 -0.000032296 0.000018008 25 1 -0.000018207 -0.000094932 0.000099590 26 8 0.000655261 0.000081987 -0.000137030 27 1 -0.000009810 -0.000016618 -0.000143456 28 1 -0.000026186 0.000023007 -0.000345013 ------------------------------------------------------------------- Cartesian Forces: Max 0.001325950 RMS 0.000303317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000671513 RMS 0.000156901 Search for a local minimum. Step number 14 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 DE= -6.32D-05 DEPred=-8.51D-05 R= 7.43D-01 TightC=F SS= 1.41D+00 RLast= 2.69D-01 DXNew= 2.4000D+00 8.0569D-01 Trust test= 7.43D-01 RLast= 2.69D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00094 0.00180 0.00250 0.00306 0.00514 Eigenvalues --- 0.00546 0.01413 0.01730 0.01765 0.01765 Eigenvalues --- 0.01766 0.01770 0.01775 0.01803 0.01902 Eigenvalues --- 0.03318 0.03628 0.04614 0.04677 0.04914 Eigenvalues --- 0.05197 0.05324 0.05363 0.05442 0.05481 Eigenvalues --- 0.07049 0.08213 0.08716 0.12503 0.15429 Eigenvalues --- 0.15815 0.15892 0.15919 0.15999 0.16001 Eigenvalues --- 0.16005 0.16016 0.16027 0.16130 0.16138 Eigenvalues --- 0.17045 0.17647 0.17868 0.19911 0.21973 Eigenvalues --- 0.22022 0.22822 0.23725 0.23793 0.27776 Eigenvalues --- 0.28380 0.28682 0.28927 0.31864 0.32971 Eigenvalues --- 0.34263 0.34545 0.34687 0.34803 0.34812 Eigenvalues --- 0.34813 0.34813 0.34814 0.34815 0.34827 Eigenvalues --- 0.34853 0.34880 0.34901 0.35077 0.36506 Eigenvalues --- 0.37702 0.38290 0.40420 0.40892 0.41534 Eigenvalues --- 0.41898 0.42220 0.61654 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-8.89446734D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84443 0.57469 -0.66406 0.11423 0.13070 Iteration 1 RMS(Cart)= 0.03776778 RMS(Int)= 0.00038585 Iteration 2 RMS(Cart)= 0.00067922 RMS(Int)= 0.00000848 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93903 0.00006 -0.00078 -0.00060 -0.00138 2.93765 R2 2.89067 0.00037 0.00012 0.00068 0.00080 2.89147 R3 2.69487 0.00061 0.00158 0.00102 0.00260 2.69747 R4 2.07446 -0.00001 0.00012 0.00010 0.00022 2.07468 R5 2.91388 -0.00025 0.00009 -0.00069 -0.00059 2.91328 R6 2.90527 0.00015 0.00004 0.00068 0.00071 2.90598 R7 2.07708 0.00007 0.00019 0.00030 0.00049 2.07757 R8 2.89670 -0.00004 -0.00006 -0.00018 -0.00024 2.89646 R9 2.07683 0.00007 0.00003 0.00031 0.00034 2.07717 R10 2.07359 -0.00009 -0.00014 0.00001 -0.00013 2.07347 R11 2.07108 -0.00001 -0.00002 0.00003 0.00001 2.07109 R12 2.07034 0.00008 -0.00004 0.00009 0.00005 2.07039 R13 2.07411 -0.00001 0.00001 0.00005 0.00005 2.07416 R14 2.06719 0.00010 0.00001 0.00019 0.00020 2.06739 R15 2.07758 -0.00027 -0.00042 -0.00041 -0.00083 2.07675 R16 2.06935 0.00010 0.00000 0.00050 0.00049 2.06984 R17 2.64155 0.00067 0.00106 0.00147 0.00252 2.64407 R18 2.65425 -0.00050 -0.00049 -0.00154 -0.00203 2.65222 R19 2.64162 -0.00032 -0.00064 -0.00088 -0.00151 2.64011 R20 2.05092 -0.00011 0.00017 -0.00034 -0.00017 2.05075 R21 2.63336 0.00019 0.00064 0.00033 0.00097 2.63433 R22 2.05440 -0.00001 0.00000 -0.00004 -0.00004 2.05436 R23 2.64137 -0.00037 -0.00063 -0.00086 -0.00149 2.63988 R24 2.05365 0.00000 0.00001 -0.00001 0.00000 2.05365 R25 2.63325 0.00023 0.00067 0.00035 0.00102 2.63427 R26 2.05435 -0.00002 0.00001 -0.00009 -0.00009 2.05426 R27 2.05544 -0.00007 -0.00038 0.00007 -0.00032 2.05512 R28 1.83431 -0.00003 0.00005 -0.00037 -0.00031 1.83400 A1 1.97708 0.00042 0.00440 0.00096 0.00536 1.98244 A2 1.94284 -0.00020 0.00024 0.00080 0.00101 1.94385 A3 1.87392 0.00006 -0.00052 0.00060 0.00010 1.87402 A4 1.96135 0.00012 -0.00310 0.00248 -0.00063 1.96072 A5 1.88459 -0.00034 -0.00121 -0.00249 -0.00368 1.88091 A6 1.81338 -0.00012 -0.00023 -0.00292 -0.00314 1.81024 A7 1.92343 -0.00001 -0.00077 -0.00017 -0.00093 1.92250 A8 1.95014 0.00026 0.00093 0.00019 0.00113 1.95127 A9 1.86150 0.00000 0.00025 0.00138 0.00165 1.86315 A10 1.96829 -0.00030 -0.00064 -0.00058 -0.00123 1.96706 A11 1.87986 0.00003 -0.00127 -0.00012 -0.00139 1.87847 A12 1.87540 0.00002 0.00150 -0.00061 0.00089 1.87629 A13 2.00069 0.00000 0.00010 0.00097 0.00107 2.00176 A14 1.88951 0.00001 -0.00022 0.00059 0.00037 1.88988 A15 1.90310 -0.00013 0.00008 -0.00230 -0.00222 1.90088 A16 1.89806 0.00005 -0.00032 0.00080 0.00047 1.89853 A17 1.91990 0.00002 0.00008 -0.00039 -0.00031 1.91959 A18 1.84602 0.00005 0.00029 0.00033 0.00062 1.84664 A19 1.93250 0.00001 -0.00024 0.00038 0.00014 1.93264 A20 1.95810 -0.00012 0.00008 -0.00054 -0.00046 1.95764 A21 1.94232 0.00005 0.00009 0.00045 0.00054 1.94286 A22 1.87214 0.00005 -0.00002 -0.00008 -0.00011 1.87203 A23 1.87700 -0.00001 -0.00005 -0.00011 -0.00016 1.87683 A24 1.87816 0.00002 0.00015 -0.00012 0.00003 1.87819 A25 1.94107 0.00000 0.00014 0.00037 0.00051 1.94158 A26 1.95041 -0.00039 -0.00177 -0.00113 -0.00289 1.94752 A27 1.94306 0.00012 0.00063 0.00032 0.00094 1.94401 A28 1.85916 0.00022 0.00116 0.00088 0.00204 1.86120 A29 1.87857 -0.00011 -0.00013 -0.00148 -0.00162 1.87695 A30 1.88780 0.00018 0.00004 0.00107 0.00111 1.88891 A31 2.11786 -0.00026 -0.00438 -0.00057 -0.00495 2.11292 A32 2.10066 0.00036 0.00446 0.00058 0.00504 2.10570 A33 2.06438 -0.00011 -0.00008 -0.00008 -0.00016 2.06423 A34 2.11028 -0.00001 0.00010 -0.00008 0.00003 2.11031 A35 2.08090 -0.00008 -0.00080 -0.00054 -0.00134 2.07956 A36 2.09167 0.00009 0.00076 0.00058 0.00134 2.09300 A37 2.09948 -0.00002 -0.00010 -0.00013 -0.00023 2.09924 A38 2.08618 0.00013 0.00033 0.00075 0.00108 2.08726 A39 2.09750 -0.00011 -0.00022 -0.00063 -0.00085 2.09665 A40 2.08319 0.00002 0.00008 0.00009 0.00017 2.08335 A41 2.10180 -0.00008 -0.00019 -0.00049 -0.00068 2.10112 A42 2.09816 0.00006 0.00012 0.00041 0.00053 2.09868 A43 2.09777 0.00005 0.00014 0.00011 0.00025 2.09801 A44 2.09532 0.00004 0.00017 0.00047 0.00064 2.09596 A45 2.09009 -0.00010 -0.00031 -0.00058 -0.00089 2.08921 A46 2.11106 0.00007 -0.00008 0.00009 0.00000 2.11106 A47 2.09204 0.00000 0.00050 -0.00003 0.00048 2.09252 A48 2.08004 -0.00006 -0.00042 -0.00006 -0.00047 2.07957 A49 1.87520 0.00015 -0.00090 0.00099 0.00009 1.87530 D1 2.95465 -0.00011 -0.00328 -0.00680 -0.01008 2.94457 D2 -1.12573 -0.00031 -0.00401 -0.00755 -0.01156 -1.13729 D3 0.91887 -0.00015 -0.00152 -0.00734 -0.00887 0.91000 D4 -1.09820 0.00023 -0.00368 -0.00194 -0.00562 -1.10383 D5 1.10460 0.00003 -0.00441 -0.00269 -0.00710 1.09750 D6 -3.13398 0.00020 -0.00192 -0.00249 -0.00442 -3.13840 D7 0.87562 0.00002 -0.00412 -0.00467 -0.00878 0.86684 D8 3.07843 -0.00018 -0.00485 -0.00542 -0.01026 3.06817 D9 -1.16015 -0.00001 -0.00236 -0.00522 -0.00758 -1.16773 D10 2.18056 0.00005 0.05945 0.00350 0.06297 2.24352 D11 -0.98692 0.00005 0.06044 -0.00014 0.06032 -0.92660 D12 -0.04011 -0.00014 0.05811 -0.00053 0.05757 0.01746 D13 3.07560 -0.00014 0.05910 -0.00417 0.05491 3.13052 D14 -2.02975 0.00014 0.06071 0.00316 0.06387 -1.96588 D15 1.08596 0.00015 0.06170 -0.00048 0.06122 1.14717 D16 -1.01427 -0.00027 -0.03277 -0.00823 -0.04100 -1.05526 D17 1.22453 0.00024 -0.02915 -0.00423 -0.03338 1.19115 D18 -3.02585 -0.00018 -0.03215 -0.00769 -0.03985 -3.06570 D19 -3.00381 -0.00008 0.00008 -0.02077 -0.02069 -3.02450 D20 -0.88186 0.00000 -0.00043 -0.01866 -0.01909 -0.90095 D21 1.11865 0.00000 -0.00016 -0.01916 -0.01931 1.09933 D22 1.08682 -0.00019 -0.00008 -0.02045 -0.02053 1.06629 D23 -3.07441 -0.00011 -0.00058 -0.01834 -0.01893 -3.09334 D24 -1.07390 -0.00012 -0.00032 -0.01884 -0.01916 -1.09306 D25 -0.97951 -0.00006 -0.00073 -0.01928 -0.02000 -0.99952 D26 1.14244 0.00002 -0.00123 -0.01717 -0.01840 1.12403 D27 -3.14024 0.00001 -0.00096 -0.01766 -0.01863 3.12431 D28 3.00609 0.00004 0.00445 -0.00493 -0.00048 3.00561 D29 -1.20186 0.00005 0.00484 -0.00432 0.00052 -1.20134 D30 0.91120 0.00010 0.00410 -0.00351 0.00059 0.91179 D31 -1.09905 0.00001 0.00367 -0.00546 -0.00179 -1.10084 D32 0.97618 0.00002 0.00405 -0.00484 -0.00079 0.97539 D33 3.08925 0.00006 0.00332 -0.00404 -0.00072 3.08853 D34 0.96989 -0.00012 0.00270 -0.00635 -0.00364 0.96625 D35 3.04513 -0.00011 0.00308 -0.00573 -0.00265 3.04248 D36 -1.12500 -0.00006 0.00235 -0.00492 -0.00257 -1.12757 D37 3.06449 0.00008 -0.00022 -0.00355 -0.00378 3.06072 D38 -1.12770 0.00007 -0.00036 -0.00375 -0.00412 -1.13182 D39 0.97781 0.00005 -0.00006 -0.00396 -0.00402 0.97379 D40 0.94722 0.00002 0.00023 -0.00556 -0.00533 0.94189 D41 3.03821 0.00001 0.00009 -0.00576 -0.00567 3.03254 D42 -1.13946 -0.00001 0.00040 -0.00597 -0.00557 -1.14503 D43 -1.06695 -0.00008 0.00002 -0.00619 -0.00617 -1.07312 D44 1.02404 -0.00009 -0.00012 -0.00639 -0.00651 1.01753 D45 3.12956 -0.00010 0.00019 -0.00660 -0.00641 3.12314 D46 3.13782 -0.00002 -0.00252 -0.00248 -0.00504 3.13278 D47 0.02388 0.00000 -0.00538 -0.00071 -0.00612 0.01776 D48 0.02159 -0.00003 -0.00360 0.00108 -0.00252 0.01906 D49 -3.09235 0.00000 -0.00646 0.00285 -0.00360 -3.09596 D50 -3.13422 0.00003 0.00187 0.00325 0.00509 -3.12913 D51 -0.00351 0.00004 0.00385 0.00290 0.00671 0.00320 D52 -0.01772 0.00003 0.00271 -0.00028 0.00244 -0.01529 D53 3.11298 0.00004 0.00469 -0.00064 0.00406 3.11704 D54 -0.00930 0.00000 0.00183 -0.00142 0.00041 -0.00889 D55 3.14018 0.00001 0.00052 0.00059 0.00110 3.14128 D56 3.10447 -0.00002 0.00469 -0.00322 0.00146 3.10593 D57 -0.02924 -0.00001 0.00338 -0.00122 0.00215 -0.02708 D58 -0.00736 0.00003 0.00092 0.00093 0.00185 -0.00551 D59 -3.13904 0.00000 -0.00083 0.00083 0.00001 -3.13904 D60 3.12630 0.00002 0.00224 -0.00108 0.00116 3.12746 D61 -0.00539 -0.00001 0.00050 -0.00118 -0.00068 -0.00607 D62 0.01119 -0.00002 -0.00180 -0.00014 -0.00194 0.00925 D63 -3.12720 -0.00002 -0.00209 -0.00084 -0.00293 -3.13013 D64 -3.14029 0.00000 -0.00006 -0.00004 -0.00010 -3.14039 D65 0.00451 0.00000 -0.00035 -0.00074 -0.00109 0.00341 D66 0.00150 0.00000 -0.00004 -0.00017 -0.00022 0.00129 D67 -3.12928 -0.00001 -0.00200 0.00018 -0.00183 -3.13111 D68 3.13990 0.00000 0.00025 0.00053 0.00078 3.14067 D69 0.00912 -0.00001 -0.00171 0.00088 -0.00084 0.00828 Item Value Threshold Converged? Maximum Force 0.000672 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.146069 0.001800 NO RMS Displacement 0.037798 0.001200 NO Predicted change in Energy=-2.773329D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.129495 -0.165621 0.129803 2 6 0 -0.039550 0.229855 1.630501 3 6 0 1.353599 -0.121108 2.189629 4 6 0 1.504756 0.075911 3.702120 5 1 0 2.488129 -0.268609 4.041886 6 1 0 1.410372 1.127861 3.993395 7 1 0 0.745970 -0.491481 4.256225 8 1 0 1.568194 -1.171356 1.946421 9 1 0 2.109637 0.469454 1.657128 10 6 0 -0.415629 1.703762 1.856178 11 1 0 -0.482992 1.936823 2.922958 12 1 0 0.337735 2.382627 1.432723 13 1 0 -1.384427 1.942421 1.404309 14 1 0 -0.777486 -0.385276 2.165055 15 6 0 -1.550682 -0.108469 -0.434256 16 6 0 -1.832697 0.594340 -1.610793 17 6 0 -3.129573 0.635769 -2.128716 18 6 0 -4.166310 -0.035606 -1.482382 19 6 0 -3.894515 -0.755145 -0.316236 20 6 0 -2.600251 -0.790746 0.200325 21 1 0 -2.406006 -1.364297 1.103661 22 1 0 -4.692025 -1.291813 0.191389 23 1 0 -5.175296 -0.006511 -1.885018 24 1 0 -3.324597 1.188597 -3.044238 25 1 0 -1.023772 1.091348 -2.136440 26 8 0 0.798247 0.577502 -0.660546 27 1 0 0.575248 1.517134 -0.564349 28 1 0 0.224462 -1.201149 0.041895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554538 0.000000 3 C 2.538590 1.541643 0.000000 4 C 3.935806 2.588472 1.532740 0.000000 5 H 4.708181 3.528796 2.177101 1.095973 0.000000 6 H 4.355644 2.914096 2.194702 1.095604 1.764664 7 H 4.230838 2.834042 2.185682 1.097598 1.769387 8 H 2.682117 2.155931 1.099192 2.154572 2.460124 9 H 2.783839 2.162665 1.097231 2.168583 2.524889 10 C 2.560633 1.537780 2.563495 3.121743 4.135139 11 H 3.513822 2.186509 2.854105 2.832178 3.865682 12 H 2.899909 2.194512 2.805989 3.439919 4.296624 13 H 2.764609 2.189233 3.517338 4.136566 5.180942 14 H 2.147183 1.099402 2.147536 2.789962 3.768335 15 C 1.530098 2.580931 3.914049 5.145805 6.031044 16 C 2.551099 3.722124 5.010744 6.295586 7.167077 17 C 3.839739 4.883106 6.270550 7.469210 8.393617 18 C 4.348784 5.175970 6.630262 7.684562 8.651786 19 C 3.836908 4.429534 5.850134 6.781590 7.743907 20 C 2.549586 3.105515 4.476458 5.464865 6.397018 21 H 2.750950 2.901551 4.106030 4.911237 5.812595 22 H 4.699869 5.102160 6.474031 7.252310 8.211448 23 H 5.435524 6.228213 7.696905 8.708961 9.691490 24 H 4.702884 5.793437 7.141024 8.371026 9.280323 25 H 2.741452 3.987569 5.082993 6.443086 7.235651 26 O 1.427441 2.464073 2.986632 4.447876 5.067985 27 H 1.951967 2.617715 3.297584 4.598246 5.297678 28 H 1.097875 2.154331 2.655975 4.082558 4.689749 6 7 8 9 10 6 H 0.000000 7 H 1.769966 0.000000 8 H 3.082436 2.544303 0.000000 9 H 2.525988 3.088412 1.751887 0.000000 10 C 2.869432 3.453785 3.494281 2.817819 0.000000 11 H 2.320579 3.030613 3.849905 3.236854 1.094017 12 H 3.046643 4.049607 3.795880 2.617294 1.098967 13 H 3.895867 4.312296 4.325213 3.800268 1.095315 14 H 3.227868 2.589438 2.483533 3.053528 2.142528 15 C 5.468130 5.236595 4.065063 4.255093 3.133467 16 C 6.496850 6.500033 5.228528 5.122196 3.906250 17 C 7.637637 7.553675 6.476222 6.466034 4.938166 18 C 7.901720 7.567691 6.777253 7.035562 5.314038 19 C 7.089461 6.520048 5.927397 6.437674 4.782077 20 C 5.844103 5.266601 4.535378 5.088558 3.706345 21 H 5.396866 4.542623 4.067154 4.905100 3.733748 22 H 7.586127 6.836316 6.502691 7.177260 5.480196 23 H 8.900200 8.544674 7.842923 8.114406 6.290947 24 H 8.482447 8.525782 7.376683 7.221559 5.722025 25 H 6.595549 6.819348 5.339276 4.959452 4.084837 26 O 4.726178 5.031908 3.232274 2.665151 3.012616 27 H 4.649946 5.225095 3.810234 2.896022 2.622140 28 H 4.737618 4.305366 2.331034 2.992286 3.484228 11 12 13 14 15 11 H 0.000000 12 H 1.758731 0.000000 13 H 1.766043 1.777760 0.000000 14 H 2.460342 3.072672 2.522952 0.000000 15 C 4.073581 3.641056 2.759368 2.725963 0.000000 16 C 4.917200 4.143878 3.333032 4.041058 1.399182 17 C 5.849490 5.268546 4.151522 5.001132 2.432690 18 C 6.071600 5.884905 4.470397 4.991012 2.818757 19 C 5.420106 5.551253 4.066654 4.001185 2.434271 20 C 4.397175 4.496761 3.224594 2.710543 1.403493 21 H 4.231456 4.655731 3.473960 2.176493 2.161914 22 H 5.966700 6.351448 4.782430 4.476693 3.414640 23 H 6.993632 6.863592 5.384115 5.990600 3.905500 24 H 6.651465 5.906062 4.911424 6.008460 3.411915 25 H 5.157982 4.032372 3.659413 4.554552 2.148168 26 O 4.041141 2.802199 3.300106 3.375484 2.457484 27 H 3.668422 2.189471 2.810127 3.591476 2.679382 28 H 4.318319 3.845865 3.785066 2.485429 2.138178 16 17 18 19 20 16 C 0.000000 17 C 1.397086 0.000000 18 C 2.420553 1.394029 0.000000 19 C 2.783538 2.409328 1.396963 0.000000 20 C 2.405775 2.782006 2.419562 1.393995 0.000000 21 H 3.396057 3.869376 3.398781 2.145421 1.087524 22 H 3.870554 3.397015 2.157763 1.087068 2.150968 23 H 3.407227 2.157984 1.086745 2.159150 3.405075 24 H 2.152597 1.087122 2.155585 3.397784 3.869065 25 H 1.085210 2.154532 3.401965 3.868313 3.389401 26 O 2.797341 4.193648 5.069333 4.890451 3.763374 27 H 2.782947 4.117007 5.073082 5.020318 3.999354 28 H 3.191717 4.397200 4.791742 4.158503 2.858765 21 22 23 24 25 21 H 0.000000 22 H 2.462392 0.000000 23 H 4.294735 2.489380 0.000000 24 H 4.956425 4.300183 2.489410 0.000000 25 H 4.294068 4.955232 4.301588 2.475349 0.000000 26 O 4.141285 5.862014 6.125652 4.801382 2.400428 27 H 4.469092 6.017099 6.093802 4.633204 2.282461 28 H 2.841360 4.919594 5.856410 5.275502 3.399820 26 27 28 26 O 0.000000 27 H 0.970511 0.000000 28 H 1.996559 2.807070 0.000000 Stoichiometry C11H16O Framework group C1[X(C11H16O)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.494719 0.580517 -0.654098 2 6 0 1.564797 -0.288138 0.064902 3 6 0 2.963540 0.006689 -0.512384 4 6 0 4.077192 -0.908534 0.008615 5 1 0 5.023563 -0.697564 -0.502297 6 1 0 4.251252 -0.777716 1.082364 7 1 0 3.837515 -1.965875 -0.162577 8 1 0 2.911721 -0.086567 -1.606386 9 1 0 3.216480 1.055685 -0.313525 10 6 0 1.505345 -0.119170 1.592214 11 1 0 2.164432 -0.832451 2.095908 12 1 0 1.832191 0.883586 1.901052 13 1 0 0.491133 -0.281255 1.972764 14 1 0 1.325581 -1.337088 -0.161293 15 6 0 -0.943700 0.162431 -0.342082 16 6 0 -1.889508 1.097964 0.091432 17 6 0 -3.204763 0.714710 0.365423 18 6 0 -3.599269 -0.612025 0.199730 19 6 0 -2.668840 -1.552475 -0.249003 20 6 0 -1.356144 -1.167612 -0.517205 21 1 0 -0.648542 -1.911833 -0.875175 22 1 0 -2.966541 -2.588085 -0.392540 23 1 0 -4.622511 -0.911603 0.410073 24 1 0 -3.922003 1.459389 0.701359 25 1 0 -1.597046 2.138317 0.190495 26 8 0 0.716510 1.972300 -0.427526 27 1 0 0.660068 2.123943 0.529401 28 1 0 0.650414 0.464572 -1.734675 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0178773 0.4959386 0.4475935 Standard basis: 6-31G(d) (6D, 7F) There are 212 symmetry adapted cartesian basis functions of A symmetry. There are 212 symmetry adapted basis functions of A symmetry. 212 basis functions, 400 primitive gaussians, 212 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 696.1564401656 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 212 RedAO= T EigKep= 4.58D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Initial guess from the checkpoint file: "/scratch/webmo-13362/385173/Gau-23057.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 -0.009166 -0.000449 -0.001505 Ang= -1.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -504.026544230 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0098 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 -0.000048470 0.000068266 0.000201424 2 6 0.000093752 -0.000069566 -0.000051891 3 6 0.000186606 -0.000002495 -0.000004866 4 6 0.000004907 0.000010619 0.000066598 5 1 -0.000015118 -0.000027487 -0.000037070 6 1 -0.000022729 0.000017474 -0.000030826 7 1 -0.000014473 0.000007187 0.000016932 8 1 -0.000070995 -0.000000168 0.000010671 9 1 -0.000082650 0.000031960 -0.000021827 10 6 0.000254975 0.000310901 -0.000110007 11 1 -0.000101945 -0.000067551 -0.000005097 12 1 -0.000047222 -0.000220792 -0.000001227 13 1 -0.000071530 -0.000064965 -0.000001279 14 1 0.000266034 0.000116740 0.000082038 15 6 -0.000047658 0.000134597 0.000152709 16 6 -0.000071381 0.000126108 -0.000195333 17 6 0.000098757 -0.000066313 -0.000027423 18 6 -0.000109226 -0.000019179 0.000058407 19 6 -0.000056114 -0.000015763 -0.000140491 20 6 -0.000002355 -0.000122744 0.000010667 21 1 -0.000245190 -0.000022727 -0.000205576 22 1 0.000007766 -0.000016766 0.000012993 23 1 -0.000003712 0.000014563 -0.000013500 24 1 -0.000033064 0.000022890 0.000017658 25 1 -0.000041248 -0.000074704 0.000073313 26 8 0.000174733 -0.000346945 0.000248898 27 1 -0.000183545 0.000248519 0.000037375 28 1 0.000181096 0.000028341 -0.000143271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346945 RMS 0.000115249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000688974 RMS 0.000150564 Search for a local minimum. Step number 15 out of a maximum of 156 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 11 12 13 14 15 DE= -2.27D-05 DEPred=-2.77D-05 R= 8.17D-01 TightC=F SS= 1.41D+00 RLast= 1.76D-01 DXNew= 2.4000D+00 5.2710D-01 Trust test= 8.17D-01 RLast= 1.76D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00102 0.00153 0.00251 0.00307 0.00502 Eigenvalues --- 0.00567 0.01424 0.01734 0.01765 0.01766 Eigenvalues --- 0.01767 0.01772 0.01777 0.01801 0.01900 Eigenvalues --- 0.03329 0.03624 0.04631 0.04855 0.05070 Eigenvalues --- 0.05298 0.05350 0.05403 0.05440 0.05740 Eigenvalues --- 0.07028 0.08171 0.08715 0.12506 0.15536 Eigenvalues --- 0.15734 0.15884 0.15926 0.16000 0.16005 Eigenvalues --- 0.16014 0.16018 0.16029 0.16124 0.16277 Eigenvalues --- 0.17145 0.17728 0.18651 0.20412 0.21995 Eigenvalues --- 0.22023 0.22777 0.23529 0.23820 0.27503 Eigenvalues --- 0.28325 0.28719 0.28962 0.31873 0.33113 Eigenvalues --- 0.34126 0.34577 0.34749 0.34804 0.34812 Eigenvalues --- 0.34813 0.34813 0.34815 0.34822 0.34831 Eigenvalues --- 0.34854 0.34885 0.34994 0.35032 0.36500 Eigenvalues --- 0.37377 0.38350 0.39473 0.41047 0.41643 Eigenvalues --- 0.41932 0.42233 0.65273 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-5.34203831D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07070 0.16668 -0.62895 0.51129 -0.11972 Iteration 1 RMS(Cart)= 0.02363782 RMS(Int)= 0.00017726 Iteration 2 RMS(Cart)= 0.00026443 RMS(Int)= 0.00000322 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93765 -0.00008 -0.00070 0.00046 -0.00024 2.93741 R2 2.89147 0.00058 -0.00004 0.00088 0.00084 2.89231 R3 2.69747 -0.00022 -0.00056 -0.00016 -0.00072 2.69675 R4 2.07468 0.00005 -0.00002 0.00000 -0.00002 2.07466 R5 2.91328 -0.00002 -0.00034 -0.00011 -0.00045 2.91283 R6 2.90598 -0.00007 0.00015 0.00006 0.00021 2.90620 R7 2.07757 -0.00020 0.00002 -0.00032 -0.00029 2.07727 R8 2.89646 0.00001 -0.00018 -0.00002 -0.00019 2.89627 R9 2.07717 -0.00001 0.00011 -0.00003 0.00008 2.07725 R10 2.07347 -0.00003 0.00028 -0.00025 0.00003 2.07349 R11 2.07109 -0.00002 0.00001 -0.00006 -0.00005 2.07104 R12 2.07039 0.00001 -0.00001 0.00009 0.00008 2.07047 R13 2.07416 0.00001 0.00004 0.00003 0.00006 2.07422 R14 2.06739 -0.00002 0.00000 -0.00004 -0.00003 2.06736 R15 2.07675 -0.00016 0.00029 -0.00062 -0.00033 2.07641 R16 2.06984 0.00005 0.00022 0.00014 0.00036 2.07021 R17 2.64407 0.00019 0.00016 0.00034 0.00050 2.64457 R18 2.65222 0.00030 -0.00045 0.00019 -0.00026 2.65196 R19 2.64011 0.00000 -0.00010 -0.00008 -0.00018 2.63993 R20 2.05075 -0.00010 -0.00003 -0.00024 -0.00027 2.05048 R21 2.63433 -0.00001 0.00017 0.00022 0.00039 2.63472 R22 2.05436 0.00000 0.00001 0.00000 0.00001 2.05437 R23 2.63988 -0.00009 -0.00003 -0.00030 -0.00033 2.63955 R24 2.05365 0.00001 0.00000 0.00002 0.00003 2.05368 R25 2.63427 0.00012 0.00012 0.00030 0.00042 2.63469 R26 2.05426 0.00001 -0.00003 0.00004 0.00001 2.05427 R27 2.05512 -0.00020 0.00030 -0.00021 0.00010 2.05522 R28 1.83400 0.00028 0.00000 0.00049 0.00049 1.83449 A1 1.98244 0.00068 -0.00252 0.00067 -0.00185 1.98059 A2 1.94385 -0.00060 0.00016 -0.00112 -0.00096 1.94289 A3 1.87402 0.00005 0.00086 0.00143 0.00229 1.87630 A4 1.96072 -0.00009 0.00133 -0.00026 0.00107 1.96179 A5 1.88091 -0.00013 0.00045 0.00026 0.00071 1.88162 A6 1.81024 0.00006 -0.00003 -0.00097 -0.00100 1.80924 A7 1.92250 0.00005 0.00052 0.00054 0.00106 1.92356 A8 1.95127 -0.00025 -0.00119 -0.00063 -0.00182 1.94945 A9 1.86315 0.00017 -0.00004 0.00121 0.00116 1.86431 A10 1.96706 0.00009 0.00042 -0.00024 0.00018 1.96724 A11 1.87847 -0.00010 0.00102 -0.00034 0.00068 1.87915 A12 1.87629 0.00005 -0.00069 -0.00048 -0.00117 1.87512 A13 2.00176 0.00001 0.00051 -0.00036 0.00015 2.00191 A14 1.88988 -0.00004 0.00007 -0.00048 -0.00041 1.88947 A15 1.90088 -0.00005 -0.00042 -0.00051 -0.00092 1.89996 A16 1.89853 0.00002 -0.00005 0.00066 0.00061 1.89914 A17 1.91959 0.00002 0.00012 0.00016 0.00028 1.91987 A18 1.84664 0.00003 -0.00029 0.00061 0.00031 1.84695 A19 1.93264 -0.00005 0.00033 -0.00035 -0.00002 1.93262 A20 1.95764 -0.00005 -0.00004 -0.00045 -0.00049 1.95715 A21 1.94286 0.00004 -0.00002 0.00035 0.00033 1.94320 A22 1.87203 0.00005 -0.00007 0.00040 0.00033 1.87236 A23 1.87683 0.00001 -0.00010 0.00008 -0.00002 1.87682 A24 1.87819 0.00001 -0.00012 -0.00001 -0.00013 1.87806 A25 1.94158 0.00000 0.00019 -0.00007 0.00012 1.94170 A26 1.94752 -0.00018 0.00076 -0.00087 -0.00011 1.94740 A27 1.94401 -0.00007 -0.00014 -0.00067 -0.00081 1.94320 A28 1.86120 0.00013 -0.00043 0.00091 0.00048 1.86168 A29 1.87695 0.00001 -0.00046 -0.00019 -0.00065 1.87630 A30 1.88891 0.00012 0.00002 0.00101 0.00103 1.88994 A31 2.11292 -0.00039 0.00091 0.00052 0.00142 2.11434 A32 2.10570 0.00069 -0.00125 -0.00002 -0.00127 2.10443 A33 2.06423 -0.00030 0.00028 -0.00039 -0.00011 2.06411 A34 2.11031 0.00016 -0.00020 0.00012 -0.00008 2.11023 A35 2.07956 -0.00013 0.00006 -0.00019 -0.00013 2.07943 A36 2.09300 -0.00003 0.00012 0.00005 0.00017 2.09318 A37 2.09924 0.00006 -0.00007 0.00019 0.00013 2.09937 A38 2.08726 0.00000 0.00020 0.00017 0.00037 2.08763 A39 2.09665 -0.00006 -0.00014 -0.00035 -0.00049 2.09616 A40 2.08335 -0.00007 0.00013 -0.00019 -0.00006 2.08329 A41 2.10112 0.00002 -0.00020 -0.00004 -0.00024 2.10088 A42 2.09868 0.00005 0.00006 0.00024 0.00030 2.09898 A43 2.09801 0.00009 -0.00013 0.00009 -0.00004 2.09798 A44 2.09596 -0.00003 0.00018 0.00013 0.00030 2.09627 A45 2.08921 -0.00006 -0.00005 -0.00022 -0.00027 2.08894 A46 2.11106 0.00006 -0.00005 0.00021 0.00015 2.11121 A47 2.09252 0.00021 -0.00025 0.00061 0.00035 2.09287 A48 2.07957 -0.00028 0.00030 -0.00081 -0.00052 2.07905 A49 1.87530 -0.00018 0.00024 -0.00054 -0.00031 1.87499 D1 2.94457 0.00013 -0.00295 -0.00274 -0.00569 2.93888 D2 -1.13729 0.00010 -0.00289 -0.00311 -0.00600 -1.14329 D3 0.91000 0.00013 -0.00440 -0.00330 -0.00770 0.90229 D4 -1.10383 0.00005 -0.00309 -0.00351 -0.00660 -1.11042 D5 1.09750 0.00003 -0.00303 -0.00388 -0.00691 1.09059 D6 -3.13840 0.00006 -0.00454 -0.00407 -0.00861 3.13618 D7 0.86684 -0.00015 -0.00257 -0.00443 -0.00700 0.85985 D8 3.06817 -0.00018 -0.00251 -0.00480 -0.00731 3.06086 D9 -1.16773 -0.00015 -0.00402 -0.00499 -0.00901 -1.17674 D10 2.24352 -0.00029 -0.02325 -0.00695 -0.03021 2.21331 D11 -0.92660 -0.00037 -0.02602 -0.00258 -0.02860 -0.95520 D12 0.01746 0.00004 -0.02249 -0.00573 -0.02823 -0.01077 D13 3.13052 -0.00004 -0.02526 -0.00136 -0.02661 3.10390 D14 -1.96588 0.00010 -0.02342 -0.00458 -0.02800 -1.99389 D15 1.14717 0.00002 -0.02618 -0.00021 -0.02639 1.12078 D16 -1.05526 -0.00022 0.01316 -0.00694 0.00622 -1.04905 D17 1.19115 0.00013 0.01096 -0.00719 0.00377 1.19492 D18 -3.06570 -0.00003 0.01210 -0.00756 0.00453 -3.06117 D19 -3.02450 -0.00015 -0.00411 -0.00906 -0.01317 -3.03767 D20 -0.90095 -0.00014 -0.00378 -0.00881 -0.01259 -0.91354 D21 1.09933 -0.00015 -0.00431 -0.00861 -0.01292 1.08641 D22 1.06629 0.00007 -0.00326 -0.00847 -0.01173 1.05456 D23 -3.09334 0.00008 -0.00293 -0.00822 -0.01115 -3.10449 D24 -1.09306 0.00007 -0.00346 -0.00802 -0.01148 -1.10454 D25 -0.99952 0.00002 -0.00332 -0.00752 -0.01084 -1.01035 D26 1.12403 0.00003 -0.00299 -0.00727 -0.01025 1.11378 D27 3.12431 0.00002 -0.00351 -0.00707 -0.01059 3.11373 D28 3.00561 0.00002 -0.00709 -0.00562 -0.01271 2.99290 D29 -1.20134 0.00007 -0.00700 -0.00510 -0.01209 -1.21344 D30 0.91179 0.00005 -0.00654 -0.00488 -0.01142 0.90037 D31 -1.10084 -0.00004 -0.00700 -0.00558 -0.01258 -1.11342 D32 0.97539 0.00001 -0.00692 -0.00506 -0.01197 0.96342 D33 3.08853 -0.00001 -0.00646 -0.00484 -0.01130 3.07723 D34 0.96625 -0.00008 -0.00595 -0.00645 -0.01240 0.95385 D35 3.04248 -0.00003 -0.00586 -0.00592 -0.01179 3.03070 D36 -1.12757 -0.00005 -0.00540 -0.00571 -0.01111 -1.13868 D37 3.06072 0.00000 -0.00183 -0.00191 -0.00374 3.05698 D38 -1.13182 0.00000 -0.00172 -0.00194 -0.00365 -1.13548 D39 0.97379 0.00000 -0.00191 -0.00201 -0.00392 0.96987 D40 0.94189 0.00002 -0.00223 -0.00153 -0.00376 0.93813 D41 3.03254 0.00002 -0.00212 -0.00156 -0.00368 3.02886 D42 -1.14503 0.00002 -0.00231 -0.00164 -0.00395 -1.14898 D43 -1.07312 -0.00004 -0.00191 -0.00272 -0.00463 -1.07775 D44 1.01753 -0.00004 -0.00180 -0.00275 -0.00455 1.01298 D45 3.12314 -0.00004 -0.00200 -0.00282 -0.00482 3.11833 D46 3.13278 -0.00002 -0.00018 0.00211 0.00195 3.13473 D47 0.01776 -0.00003 0.00036 0.00304 0.00341 0.02117 D48 0.01906 0.00004 0.00256 -0.00216 0.00040 0.01946 D49 -3.09596 0.00003 0.00309 -0.00124 0.00185 -3.09411 D50 -3.12913 0.00005 0.00061 -0.00258 -0.00195 -3.13108 D51 0.00320 0.00001 -0.00062 -0.00247 -0.00307 0.00013 D52 -0.01529 -0.00003 -0.00204 0.00169 -0.00036 -0.01565 D53 3.11704 -0.00007 -0.00327 0.00180 -0.00148 3.11556 D54 -0.00889 -0.00001 -0.00128 0.00144 0.00016 -0.00872 D55 3.14128 -0.00003 -0.00016 -0.00051 -0.00067 3.14061 D56 3.10593 -0.00001 -0.00182 0.00050 -0.00131 3.10462 D57 -0.02708 -0.00003 -0.00070 -0.00145 -0.00214 -0.02923 D58 -0.00551 -0.00003 -0.00058 -0.00018 -0.00076 -0.00627 D59 -3.13904 -0.00001 0.00065 -0.00107 -0.00042 -3.13946 D60 3.12746 -0.00001 -0.00170 0.00178 0.00008 3.12754 D61 -0.00607 0.00001 -0.00047 0.00089 0.00042 -0.00565 D62 0.00925 0.00004 0.00109 -0.00029 0.00080 0.01005 D63 -3.13013 0.00003 0.00104 -0.00009 0.00095 -3.12918 D64 -3.14039 0.00002 -0.00014 0.00059 0.00046 -3.13994 D65 0.00341 0.00001 -0.00019 0.00079 0.00060 0.00402 D66 0.00129 0.00000 0.00024 -0.00048 -0.00024 0.00105 D67 -3.13111 0.00003 0.00146 -0.00059 0.00087 -3.13024 D68 3.14067 0.00000 0.00029 -0.00068 -0.00038 3.14029 D69 0.00828 0.00004 0.00151 -0.00079 0.00072 0.00900 Item Value Threshold Converged? Maximum Force 0.000689 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.088047 0.001800 NO RMS Displacement 0.023645 0.001200 NO Predicted change in Energy=-8.014500D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.129344 -0.173612 0.130209 2 6 0 -0.040117 0.229456 1.628799 3 6 0 1.347663 -0.129947 2.195211 4 6 0 1.500701 0.091916 3.703964 5 1 0 2.477714 -0.263060 4.051150 6 1 0 1.423827 1.150600 3.975473 7 1 0 0.731825 -0.452045 4.267640 8 1 0 1.548246 -1.187046 1.970221 9 1 0 2.111108 0.441520 1.652510 10 6 0 -0.403862 1.708373 1.842366 11 1 0 -0.485327 1.946947 2.906924 12 1 0 0.362871 2.377103 1.427321 13 1 0 -1.363775 1.954241 1.375194 14 1 0 -0.785942 -0.373997 2.165391 15 6 0 -1.550954 -0.113873 -0.433722 16 6 0 -1.839318 0.613381 -1.594065 17 6 0 -3.137154 0.657897 -2.109063 18 6 0 -4.168796 -0.034419 -1.476368 19 6 0 -3.890489 -0.778585 -0.327551 20 6 0 -2.595036 -0.817260 0.186396 21 1 0 -2.395933 -1.410889 1.075655 22 1 0 -4.683384 -1.332356 0.168816 23 1 0 -5.178542 -0.002373 -1.876904 24 1 0 -3.337709 1.230185 -3.011342 25 1 0 -1.034196 1.126034 -2.110145 26 8 0 0.801275 0.563567 -0.661631 27 1 0 0.583528 1.504693 -0.565402 28 1 0 0.222168 -1.210232 0.045580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554412 0.000000 3 C 2.539230 1.541404 0.000000 4 C 3.936912 2.588310 1.532638 0.000000 5 H 4.709408 3.528431 2.176980 1.095947 0.000000 6 H 4.353382 2.915222 2.194296 1.095645 1.764890 7 H 4.235266 2.832635 2.185856 1.097631 1.769381 8 H 2.688309 2.155445 1.099232 2.154963 2.459253 9 H 2.777663 2.161782 1.097245 2.168705 2.526718 10 C 2.559045 1.537894 2.563545 3.115420 4.131434 11 H 3.511928 2.186685 2.860049 2.832088 3.869495 12 H 2.903605 2.194398 2.800852 3.420503 4.281063 13 H 2.757093 2.188897 3.516840 4.134809 5.180174 14 H 2.147846 1.099246 2.147725 2.795178 3.770920 15 C 1.530543 2.579631 3.913250 5.145424 6.030464 16 C 2.552742 3.710980 5.006796 6.284645 7.160542 17 C 3.840920 4.873070 6.265865 7.457970 8.385888 18 C 4.349441 5.172783 6.627288 7.680820 8.647648 19 C 3.836894 4.434955 5.850069 6.787918 7.745502 20 C 2.548937 3.115085 4.478015 5.474938 6.401269 21 H 2.749937 2.923452 4.112023 4.934591 5.824390 22 H 4.699305 5.111824 6.474998 7.264209 8.215670 23 H 5.436197 6.224718 7.693488 8.704440 9.686487 24 H 4.704635 5.779834 7.135185 8.354711 9.269720 25 H 2.743542 3.971366 5.078074 6.426427 7.226662 26 O 1.427058 2.462852 2.990159 4.446355 5.069918 27 H 1.951606 2.613365 3.298020 4.589622 5.293906 28 H 1.097864 2.155940 2.656062 4.088277 4.693528 6 7 8 9 10 6 H 0.000000 7 H 1.769943 0.000000 8 H 3.082386 2.546547 0.000000 9 H 2.524145 3.088654 1.752136 0.000000 10 C 2.863862 3.440805 3.494356 2.822417 0.000000 11 H 2.328269 3.014659 3.851589 3.252897 1.094000 12 H 3.020433 4.025869 3.795130 2.617924 1.098791 13 H 3.895898 4.306738 4.324535 3.800005 1.095507 14 H 3.237881 2.594062 2.479430 3.053033 2.141633 15 C 5.467103 5.237198 4.066409 4.251061 3.133206 16 C 6.477382 6.488875 5.236532 5.116215 3.881830 17 C 7.620164 7.540777 6.480536 6.460690 4.918148 18 C 7.899638 7.562018 6.774370 7.032325 5.312819 19 C 7.104910 6.525964 5.918314 6.436495 4.801049 20 C 5.863518 5.278062 4.526098 5.087417 3.731260 21 H 5.436979 4.570670 4.050543 4.906893 3.779681 22 H 7.612736 6.848343 6.488404 7.177264 5.510092 23 H 8.897806 8.537568 7.839229 8.111277 6.289452 24 H 8.455421 8.507325 7.384547 7.215478 5.691626 25 H 6.563325 6.803330 5.354319 4.951673 4.044600 26 O 4.715392 5.033290 3.247963 2.661919 3.005485 27 H 4.631526 5.216235 3.821717 2.895336 2.610320 28 H 4.739364 4.319767 2.337362 2.979698 3.484051 11 12 13 14 15 11 H 0.000000 12 H 1.758891 0.000000 13 H 1.765764 1.778437 0.000000 14 H 2.454999 3.071331 2.525667 0.000000 15 C 4.067241 3.651188 2.753962 2.721819 0.000000 16 C 4.885754 4.133900 3.292498 4.027161 1.399446 17 C 5.818416 5.264206 4.118911 4.986378 2.432782 18 C 6.058630 5.897699 4.467025 4.982110 2.818957 19 C 5.430054 5.579339 4.092916 4.002083 2.434449 20 C 4.415086 4.526927 3.257370 2.717669 1.403356 21 H 4.275398 4.699315 3.532587 2.203348 2.162050 22 H 5.989554 6.388163 4.824611 4.482725 3.414656 23 H 6.979336 6.876560 5.381164 5.981070 3.905715 24 H 6.608759 5.891642 4.864398 5.990282 3.412200 25 H 5.113329 4.003828 3.597518 4.537833 2.148209 26 O 4.037780 2.800863 3.281778 3.374958 2.458424 27 H 3.659929 2.186489 2.785676 3.586384 2.681997 28 H 4.319215 3.846815 3.781134 2.491821 2.139087 16 17 18 19 20 16 C 0.000000 17 C 1.396991 0.000000 18 C 2.420736 1.394234 0.000000 19 C 2.783690 2.409311 1.396788 0.000000 20 C 2.405802 2.781926 2.419575 1.394215 0.000000 21 H 3.396306 3.869330 3.398607 2.145343 1.087575 22 H 3.870704 3.397156 2.157793 1.087072 2.151007 23 H 3.407282 2.158036 1.086759 2.159185 3.405254 24 H 2.152742 1.087126 2.155475 3.397566 3.868995 25 H 1.085069 2.154434 3.402064 3.868285 3.389205 26 O 2.800829 4.197044 5.071783 4.891384 3.763079 27 H 2.778987 4.116240 5.077726 5.028594 4.007485 28 H 3.203705 4.406522 4.793686 4.152048 2.847964 21 22 23 24 25 21 H 0.000000 22 H 2.461901 0.000000 23 H 4.294699 2.489781 0.000000 24 H 4.956385 4.300100 2.488938 0.000000 25 H 4.294139 4.955191 4.301548 2.475717 0.000000 26 O 4.139901 5.862223 6.128245 4.805903 2.404893 27 H 4.480053 6.027295 6.098585 4.629695 2.268622 28 H 2.820597 4.908620 5.858545 5.288963 3.418149 26 27 28 26 O 0.000000 27 H 0.970768 0.000000 28 H 1.995464 2.806189 0.000000 Stoichiometry C11H16O Framework group C1[X(C11H16O)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.495461 0.566689 -0.669436 2 6 0 1.562579 -0.288223 0.069875 3 6 0 2.961977 -0.016967 -0.516670 4 6 0 4.074347 -0.912311 0.040082 5 1 0 5.020466 -0.724450 -0.480174 6 1 0 4.249603 -0.737595 1.107414 7 1 0 3.832521 -1.975406 -0.086975 8 1 0 2.910653 -0.151578 -1.606421 9 1 0 3.214849 1.038767 -0.357212 10 6 0 1.505503 -0.076756 1.592090 11 1 0 2.151570 -0.787594 2.115677 12 1 0 1.849353 0.928151 1.873642 13 1 0 0.488192 -0.211900 1.975428 14 1 0 1.317338 -1.341756 -0.125747 15 6 0 -0.943757 0.157047 -0.347868 16 6 0 -1.880641 1.095518 0.099308 17 6 0 -3.195192 0.717754 0.383620 18 6 0 -3.598376 -0.606229 0.215094 19 6 0 -2.677513 -1.549002 -0.247730 20 6 0 -1.365140 -1.169612 -0.526253 21 1 0 -0.665599 -1.915808 -0.895919 22 1 0 -2.981951 -2.582198 -0.394523 23 1 0 -4.621171 -0.901249 0.433954 24 1 0 -3.905460 1.464029 0.730659 25 1 0 -1.582012 2.133858 0.199532 26 8 0 0.720789 1.961958 -0.472083 27 1 0 0.668938 2.132753 0.482135 28 1 0 0.650905 0.428858 -1.747464 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0146744 0.4956593 0.4483806 Standard basis: 6-31G(d) (6D, 7F) There are 212 symmetry adapted cartesian basis functions of A symmetry. There are 212 symmetry adapted basis functions of A symmetry. 212 basis functions, 400 primitive gaussians, 212 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 696.1877048883 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 212 RedAO= T EigKep= 4.59D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Initial guess from the checkpoint file: "/scratch/webmo-13362/385173/Gau-23057.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.007605 -0.000168 0.000811 Ang= 0.88 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -504.026549557 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0098 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 -0.000129654 -0.000046907 0.000014232 2 6 -0.000137088 0.000015759 0.000129431 3 6 0.000211172 -0.000025713 -0.000145091 4 6 -0.000009320 0.000023682 0.000092754 5 1 0.000000233 -0.000008206 -0.000022882 6 1 -0.000010114 -0.000013914 -0.000027752 7 1 0.000002473 -0.000011696 -0.000009008 8 1 -0.000055052 0.000011047 0.000027631 9 1 -0.000056128 0.000023819 0.000031979 10 6 0.000059005 0.000230535 -0.000035345 11 1 -0.000024823 -0.000065945 0.000002327 12 1 -0.000010199 -0.000096663 -0.000036109 13 1 0.000037290 -0.000005558 0.000027857 14 1 0.000104650 -0.000048204 -0.000002912 15 6 0.000110120 0.000130312 -0.000062280 16 6 0.000016486 -0.000133739 0.000119272 17 6 -0.000085714 -0.000020794 0.000018344 18 6 0.000003169 0.000071356 -0.000074639 19 6 0.000093996 -0.000040575 0.000035016 20 6 -0.000131134 -0.000125939 -0.000012279 21 1 -0.000084008 0.000028186 -0.000093704 22 1 -0.000002871 -0.000009586 -0.000006543 23 1 0.000010798 -0.000007344 -0.000007817 24 1 0.000015745 0.000006371 -0.000000494 25 1 -0.000014959 0.000003695 -0.000062305 26 8 0.000080362 0.000129118 0.000071492 27 1 0.000021999 0.000012301 -0.000006991 28 1 -0.000016433 -0.000025397 0.000035814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230535 RMS 0.000070016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000432375 RMS 0.000069573 Search for a local minimum. Step number 16 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 DE= -5.33D-06 DEPred=-8.01D-06 R= 6.65D-01 TightC=F SS= 1.41D+00 RLast= 8.95D-02 DXNew= 2.4000D+00 2.6843D-01 Trust test= 6.65D-01 RLast= 8.95D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00105 0.00157 0.00251 0.00308 0.00528 Eigenvalues --- 0.00550 0.01422 0.01732 0.01765 0.01766 Eigenvalues --- 0.01768 0.01772 0.01778 0.01800 0.01907 Eigenvalues --- 0.03339 0.03581 0.04642 0.04801 0.05023 Eigenvalues --- 0.05299 0.05355 0.05408 0.05440 0.05597 Eigenvalues --- 0.07008 0.08268 0.08680 0.12502 0.15542 Eigenvalues --- 0.15742 0.15891 0.15927 0.15999 0.16005 Eigenvalues --- 0.16015 0.16027 0.16061 0.16087 0.16196 Eigenvalues --- 0.17112 0.17807 0.18533 0.19806 0.21990 Eigenvalues --- 0.22022 0.22890 0.23768 0.24295 0.27381 Eigenvalues --- 0.28191 0.28675 0.28846 0.31757 0.33202 Eigenvalues --- 0.34128 0.34549 0.34750 0.34796 0.34812 Eigenvalues --- 0.34812 0.34813 0.34816 0.34818 0.34830 Eigenvalues --- 0.34854 0.34881 0.34985 0.35061 0.36596 Eigenvalues --- 0.37227 0.38340 0.39791 0.41035 0.41660 Eigenvalues --- 0.41952 0.42148 0.56124 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.21752615D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01182 0.03741 -0.01778 -0.21206 0.18062 Iteration 1 RMS(Cart)= 0.00356799 RMS(Int)= 0.00000280 Iteration 2 RMS(Cart)= 0.00000564 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93741 0.00002 -0.00019 0.00007 -0.00012 2.93729 R2 2.89231 0.00013 0.00006 0.00013 0.00019 2.89250 R3 2.69675 0.00010 0.00026 0.00007 0.00033 2.69708 R4 2.07466 0.00002 0.00005 -0.00004 0.00001 2.07467 R5 2.91283 0.00006 0.00003 0.00017 0.00020 2.91303 R6 2.90620 0.00004 0.00000 0.00031 0.00031 2.90651 R7 2.07727 -0.00005 0.00002 -0.00005 -0.00003 2.07724 R8 2.89627 0.00002 0.00004 0.00003 0.00007 2.89633 R9 2.07725 -0.00002 0.00003 -0.00006 -0.00003 2.07722 R10 2.07349 -0.00004 -0.00004 -0.00011 -0.00016 2.07334 R11 2.07104 0.00000 0.00000 -0.00001 -0.00001 2.07103 R12 2.07047 -0.00002 -0.00002 -0.00002 -0.00004 2.07043 R13 2.07422 0.00000 0.00000 0.00001 0.00001 2.07423 R14 2.06736 -0.00001 0.00000 -0.00004 -0.00004 2.06732 R15 2.07641 -0.00005 -0.00011 -0.00009 -0.00019 2.07622 R16 2.07021 -0.00005 0.00009 -0.00013 -0.00004 2.07017 R17 2.64457 -0.00005 0.00024 -0.00021 0.00003 2.64460 R18 2.65196 0.00017 -0.00008 0.00013 0.00004 2.65200 R19 2.63993 0.00003 -0.00007 -0.00005 -0.00012 2.63981 R20 2.05048 0.00002 -0.00003 0.00003 0.00000 2.05049 R21 2.63472 -0.00010 0.00003 -0.00011 -0.00008 2.63464 R22 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 R23 2.63955 0.00002 -0.00006 -0.00003 -0.00009 2.63946 R24 2.05368 -0.00001 0.00000 -0.00002 -0.00002 2.05366 R25 2.63469 -0.00005 0.00005 -0.00007 -0.00001 2.63467 R26 2.05427 0.00001 -0.00001 0.00002 0.00001 2.05428 R27 2.05522 -0.00011 -0.00004 -0.00012 -0.00016 2.05506 R28 1.83449 0.00000 0.00005 -0.00016 -0.00011 1.83438 A1 1.98059 0.00043 0.00046 0.00082 0.00128 1.98187 A2 1.94289 -0.00032 -0.00031 -0.00062 -0.00093 1.94196 A3 1.87630 -0.00007 0.00023 -0.00025 -0.00002 1.87629 A4 1.96179 -0.00004 -0.00019 0.00024 0.00006 1.96184 A5 1.88162 -0.00013 0.00004 -0.00040 -0.00035 1.88127 A6 1.80924 0.00011 -0.00028 0.00012 -0.00016 1.80907 A7 1.92356 -0.00011 -0.00024 -0.00088 -0.00111 1.92244 A8 1.94945 0.00003 -0.00027 -0.00020 -0.00047 1.94898 A9 1.86431 0.00004 0.00042 0.00043 0.00085 1.86516 A10 1.96724 0.00000 0.00014 -0.00049 -0.00035 1.96689 A11 1.87915 0.00000 -0.00019 0.00037 0.00018 1.87932 A12 1.87512 0.00004 0.00017 0.00090 0.00107 1.87620 A13 2.00191 0.00003 0.00014 -0.00008 0.00006 2.00197 A14 1.88947 -0.00002 0.00006 -0.00027 -0.00021 1.88926 A15 1.89996 -0.00002 -0.00023 -0.00025 -0.00048 1.89948 A16 1.89914 -0.00001 -0.00005 0.00011 0.00006 1.89920 A17 1.91987 -0.00001 0.00000 0.00008 0.00008 1.91995 A18 1.84695 0.00003 0.00009 0.00044 0.00053 1.84748 A19 1.93262 -0.00003 0.00001 -0.00017 -0.00016 1.93246 A20 1.95715 -0.00003 -0.00006 -0.00020 -0.00026 1.95689 A21 1.94320 0.00000 0.00005 0.00006 0.00011 1.94331 A22 1.87236 0.00003 -0.00002 0.00021 0.00020 1.87256 A23 1.87682 0.00001 -0.00001 0.00003 0.00003 1.87685 A24 1.87806 0.00002 0.00002 0.00008 0.00011 1.87817 A25 1.94170 -0.00006 0.00011 -0.00036 -0.00025 1.94145 A26 1.94740 -0.00011 -0.00039 -0.00030 -0.00069 1.94671 A27 1.94320 0.00004 -0.00009 0.00018 0.00009 1.94329 A28 1.86168 0.00010 0.00044 0.00029 0.00072 1.86241 A29 1.87630 0.00001 -0.00017 0.00008 -0.00009 1.87621 A30 1.88994 0.00003 0.00013 0.00015 0.00027 1.89022 A31 2.11434 -0.00008 -0.00039 0.00019 -0.00021 2.11413 A32 2.10443 0.00021 0.00041 0.00005 0.00046 2.10488 A33 2.06411 -0.00013 -0.00005 -0.00026 -0.00032 2.06380 A34 2.11023 0.00009 0.00004 0.00017 0.00021 2.11044 A35 2.07943 0.00001 -0.00013 0.00025 0.00012 2.07956 A36 2.09318 -0.00010 0.00009 -0.00042 -0.00033 2.09285 A37 2.09937 0.00002 -0.00003 0.00007 0.00004 2.09941 A38 2.08763 -0.00003 0.00007 -0.00010 -0.00002 2.08760 A39 2.09616 0.00000 -0.00005 0.00003 -0.00002 2.09614 A40 2.08329 -0.00004 -0.00001 -0.00015 -0.00016 2.08313 A41 2.10088 0.00002 -0.00004 0.00003 -0.00001 2.10087 A42 2.09898 0.00002 0.00005 0.00011 0.00016 2.09915 A43 2.09798 0.00003 0.00007 0.00004 0.00011 2.09809 A44 2.09627 -0.00002 0.00003 0.00003 0.00006 2.09632 A45 2.08894 -0.00001 -0.00010 -0.00007 -0.00017 2.08877 A46 2.11121 0.00003 -0.00002 0.00011 0.00009 2.11130 A47 2.09287 0.00006 0.00010 0.00024 0.00033 2.09321 A48 2.07905 -0.00009 -0.00007 -0.00035 -0.00042 2.07863 A49 1.87499 0.00005 -0.00007 0.00007 0.00000 1.87499 D1 2.93888 0.00001 0.00227 -0.00133 0.00094 2.93982 D2 -1.14329 -0.00005 0.00207 -0.00279 -0.00071 -1.14401 D3 0.90229 0.00005 0.00239 -0.00155 0.00084 0.90313 D4 -1.11042 0.00004 0.00213 -0.00084 0.00129 -1.10913 D5 1.09059 -0.00002 0.00193 -0.00230 -0.00036 1.09023 D6 3.13618 0.00007 0.00225 -0.00106 0.00119 3.13737 D7 0.85985 -0.00003 0.00178 -0.00116 0.00062 0.86046 D8 3.06086 -0.00009 0.00158 -0.00261 -0.00104 3.05983 D9 -1.17674 0.00000 0.00189 -0.00138 0.00051 -1.17622 D10 2.21331 -0.00005 0.00337 0.00162 0.00500 2.21831 D11 -0.95520 -0.00011 0.00175 0.00027 0.00201 -0.95319 D12 -0.01077 0.00006 0.00357 0.00157 0.00514 -0.00562 D13 3.10390 0.00001 0.00194 0.00021 0.00216 3.10606 D14 -1.99389 0.00003 0.00398 0.00154 0.00552 -1.98837 D15 1.12078 -0.00002 0.00236 0.00018 0.00253 1.12331 D16 -1.04905 -0.00015 -0.00350 0.00044 -0.00305 -1.05210 D17 1.19492 0.00014 -0.00328 0.00124 -0.00204 1.19288 D18 -3.06117 0.00002 -0.00348 0.00096 -0.00253 -3.06369 D19 -3.03767 -0.00001 -0.00130 -0.00103 -0.00233 -3.04000 D20 -0.91354 -0.00002 -0.00123 -0.00114 -0.00237 -0.91591 D21 1.08641 0.00000 -0.00122 -0.00090 -0.00211 1.08430 D22 1.05456 0.00003 -0.00087 0.00028 -0.00059 1.05398 D23 -3.10449 0.00002 -0.00080 0.00017 -0.00063 -3.10511 D24 -1.10454 0.00004 -0.00078 0.00042 -0.00036 -1.10490 D25 -1.01035 -0.00002 -0.00104 -0.00078 -0.00182 -1.01217 D26 1.11378 -0.00003 -0.00097 -0.00089 -0.00186 1.11192 D27 3.11373 -0.00001 -0.00095 -0.00064 -0.00159 3.11213 D28 2.99290 0.00007 0.00126 -0.00204 -0.00078 2.99212 D29 -1.21344 0.00008 0.00162 -0.00212 -0.00050 -1.21393 D30 0.90037 0.00007 0.00145 -0.00201 -0.00057 0.89981 D31 -1.11342 -0.00005 0.00084 -0.00374 -0.00291 -1.11633 D32 0.96342 -0.00004 0.00120 -0.00382 -0.00262 0.96080 D33 3.07723 -0.00005 0.00103 -0.00372 -0.00269 3.07454 D34 0.95385 -0.00002 0.00079 -0.00299 -0.00220 0.95165 D35 3.03070 -0.00001 0.00116 -0.00307 -0.00191 3.02878 D36 -1.13868 -0.00002 0.00099 -0.00297 -0.00198 -1.14066 D37 3.05698 0.00000 -0.00078 0.00122 0.00044 3.05742 D38 -1.13548 0.00000 -0.00084 0.00124 0.00041 -1.13507 D39 0.96987 0.00000 -0.00081 0.00125 0.00044 0.97031 D40 0.93813 0.00002 -0.00091 0.00154 0.00063 0.93876 D41 3.02886 0.00001 -0.00096 0.00156 0.00059 3.02945 D42 -1.14898 0.00002 -0.00094 0.00157 0.00062 -1.14835 D43 -1.07775 -0.00001 -0.00099 0.00090 -0.00009 -1.07784 D44 1.01298 -0.00002 -0.00104 0.00092 -0.00012 1.01286 D45 3.11833 -0.00001 -0.00102 0.00093 -0.00009 3.11824 D46 3.13473 -0.00002 -0.00110 -0.00017 -0.00127 3.13347 D47 0.02117 -0.00001 -0.00096 -0.00026 -0.00123 0.01994 D48 0.01946 0.00003 0.00049 0.00115 0.00164 0.02110 D49 -3.09411 0.00004 0.00062 0.00106 0.00168 -3.09243 D50 -3.13108 0.00003 0.00129 0.00040 0.00169 -3.12939 D51 0.00013 0.00002 0.00138 0.00040 0.00178 0.00191 D52 -0.01565 -0.00002 -0.00029 -0.00091 -0.00121 -0.01686 D53 3.11556 -0.00003 -0.00021 -0.00092 -0.00112 3.11444 D54 -0.00872 -0.00002 -0.00035 -0.00054 -0.00089 -0.00961 D55 3.14061 -0.00001 -0.00009 -0.00047 -0.00056 3.14005 D56 3.10462 -0.00002 -0.00049 -0.00044 -0.00093 3.10370 D57 -0.02923 -0.00001 -0.00022 -0.00037 -0.00059 -0.02982 D58 -0.00627 -0.00001 0.00001 -0.00034 -0.00033 -0.00660 D59 -3.13946 0.00001 0.00012 0.00035 0.00047 -3.13899 D60 3.12754 -0.00002 -0.00025 -0.00041 -0.00066 3.12688 D61 -0.00565 0.00000 -0.00015 0.00029 0.00014 -0.00551 D62 0.01005 0.00001 0.00018 0.00058 0.00075 0.01080 D63 -3.12918 0.00001 -0.00009 0.00076 0.00068 -3.12850 D64 -3.13994 0.00000 0.00007 -0.00012 -0.00004 -3.13998 D65 0.00402 0.00000 -0.00019 0.00007 -0.00012 0.00390 D66 0.00105 0.00000 -0.00003 0.00006 0.00003 0.00108 D67 -3.13024 0.00001 -0.00012 0.00006 -0.00006 -3.13030 D68 3.14029 0.00000 0.00023 -0.00013 0.00010 3.14039 D69 0.00900 0.00001 0.00014 -0.00013 0.00001 0.00901 Item Value Threshold Converged? Maximum Force 0.000432 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.010675 0.001800 NO RMS Displacement 0.003567 0.001200 NO Predicted change in Energy=-1.447282D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.131245 -0.171964 0.132201 2 6 0 -0.041190 0.229021 1.631235 3 6 0 1.347986 -0.130419 2.194484 4 6 0 1.504732 0.091829 3.702836 5 1 0 2.482751 -0.262823 4.047489 6 1 0 1.428216 1.150602 3.974016 7 1 0 0.737474 -0.452196 4.268660 8 1 0 1.547677 -1.187619 1.969253 9 1 0 2.109752 0.441154 1.649707 10 6 0 -0.404154 1.708090 1.846246 11 1 0 -0.485910 1.945303 2.911062 12 1 0 0.363383 2.376125 1.431837 13 1 0 -1.363771 1.955096 1.379117 14 1 0 -0.785766 -0.375472 2.168353 15 6 0 -1.552617 -0.112191 -0.432596 16 6 0 -1.839188 0.611549 -1.595598 17 6 0 -3.136202 0.655195 -2.112568 18 6 0 -4.168936 -0.035395 -1.479865 19 6 0 -3.892256 -0.777259 -0.329225 20 6 0 -2.597672 -0.814656 0.186983 21 1 0 -2.400401 -1.406593 1.077673 22 1 0 -4.685755 -1.330289 0.167012 23 1 0 -5.177976 -0.004346 -1.882229 24 1 0 -3.335216 1.225226 -3.016613 25 1 0 -1.033261 1.122227 -2.112383 26 8 0 0.799675 0.566811 -0.658106 27 1 0 0.580262 1.507528 -0.562253 28 1 0 0.220656 -1.208318 0.045901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554349 0.000000 3 C 2.538279 1.541510 0.000000 4 C 3.936425 2.588479 1.532673 0.000000 5 H 4.708578 3.528522 2.176890 1.095940 0.000000 6 H 4.352085 2.914976 2.194125 1.095625 1.764996 7 H 4.235976 2.833087 2.185971 1.097636 1.769398 8 H 2.687953 2.155370 1.099217 2.155027 2.459406 9 H 2.775033 2.161456 1.097162 2.168735 2.526671 10 C 2.558717 1.538057 2.563470 3.114975 4.130882 11 H 3.511506 2.186632 2.860993 2.832831 3.870431 12 H 2.902838 2.193968 2.798899 3.417327 4.277547 13 H 2.756502 2.189091 3.516791 4.135183 5.180261 14 H 2.148425 1.099228 2.147936 2.796317 3.771875 15 C 1.530643 2.580744 3.913487 5.146922 6.031422 16 C 2.552695 3.713701 5.007326 6.286916 7.161572 17 C 3.840956 4.876145 6.267043 7.461539 8.388187 18 C 4.349754 5.175631 6.629200 7.685512 8.651492 19 C 3.837251 4.436971 5.852148 6.792666 7.749902 20 C 2.549375 3.116204 4.479559 5.478380 6.404586 21 H 2.750872 2.923618 4.114158 4.938301 5.828653 22 H 4.699626 5.113451 6.477373 7.269567 8.221013 23 H 5.436499 6.227798 7.695691 8.709810 9.690981 24 H 4.704530 5.783211 7.136223 8.358270 9.271708 25 H 2.743487 3.974506 5.078244 6.428055 7.226667 26 O 1.427231 2.462162 2.987314 4.443032 5.065932 27 H 1.951718 2.613843 3.297252 4.588010 5.291818 28 H 1.097867 2.155874 2.655023 4.088080 4.692945 6 7 8 9 10 6 H 0.000000 7 H 1.770000 0.000000 8 H 3.082309 2.546478 0.000000 9 H 2.523929 3.088711 1.752410 0.000000 10 C 2.862826 3.440674 3.494267 2.821964 0.000000 11 H 2.329227 3.014588 3.851971 3.254373 1.093977 12 H 3.016364 4.023296 3.793632 2.615605 1.098690 13 H 3.895626 4.308102 4.324517 3.798763 1.095484 14 H 3.238987 2.595657 2.478745 3.052851 2.142571 15 C 5.467928 5.240413 4.066601 4.249133 3.134567 16 C 6.479746 6.493093 5.236031 5.114213 3.886903 17 C 7.624031 7.546638 6.480427 6.459146 4.923910 18 C 7.904399 7.569156 6.775227 7.031590 5.317551 19 C 7.109286 6.533040 5.919819 6.436210 4.803800 20 C 5.866143 5.283432 4.527637 5.086891 3.732147 21 H 5.439335 4.575974 4.053416 4.907431 3.778486 22 H 7.617660 6.856090 6.490308 7.177417 5.512139 23 H 8.903442 8.545558 7.840182 8.110735 6.294708 24 H 8.459595 8.513269 7.383991 7.213667 5.698393 25 H 6.565357 6.806762 5.353165 4.949314 4.050896 26 O 4.710884 5.031428 3.246621 2.656708 3.003915 27 H 4.628624 5.215646 3.822072 2.892968 2.609630 28 H 4.738437 4.320939 2.336812 2.976850 3.483829 11 12 13 14 15 11 H 0.000000 12 H 1.759265 0.000000 13 H 1.765670 1.778511 0.000000 14 H 2.455102 3.071528 2.527555 0.000000 15 C 4.068316 3.652244 2.755294 2.724392 0.000000 16 C 4.890833 4.138890 3.298495 4.031282 1.399463 17 C 5.824542 5.269867 4.125909 4.991304 2.432885 18 C 6.063670 5.902148 4.472672 4.987083 2.819183 19 C 5.432771 5.581723 4.096027 4.006196 2.434524 20 C 4.415599 4.527537 3.258101 2.720609 1.403379 21 H 4.273383 4.698180 3.530783 2.204505 2.162204 22 H 5.991495 6.389920 4.826856 4.486308 3.414651 23 H 6.985145 6.881594 5.387389 5.986356 3.905931 24 H 6.616222 5.898552 4.872551 5.995482 3.412255 25 H 5.119770 4.010532 3.604647 4.541922 2.148303 26 O 4.036327 2.798541 3.279957 3.374966 2.458695 27 H 3.659548 2.185839 2.783613 3.587190 2.681320 28 H 4.318994 3.845702 3.780882 2.492252 2.138914 16 17 18 19 20 16 C 0.000000 17 C 1.396928 0.000000 18 C 2.420673 1.394191 0.000000 19 C 2.783447 2.409119 1.396742 0.000000 20 C 2.405608 2.781800 2.419608 1.394208 0.000000 21 H 3.396209 3.869110 3.398367 2.145006 1.087489 22 H 3.870461 3.397020 2.157790 1.087076 2.150899 23 H 3.407197 2.157984 1.086749 2.159234 3.405321 24 H 2.152669 1.087124 2.155423 3.397395 3.868865 25 H 1.085071 2.154177 3.401857 3.868017 3.389097 26 O 2.800802 4.196951 5.071986 4.891718 3.763588 27 H 2.779266 4.116072 5.077155 5.027720 4.006639 28 H 3.201468 4.404562 4.792936 4.152418 2.849183 21 22 23 24 25 21 H 0.000000 22 H 2.461294 0.000000 23 H 4.294443 2.489939 0.000000 24 H 4.956160 4.300009 2.488863 0.000000 25 H 4.294236 4.954916 4.301256 2.475326 0.000000 26 O 4.140984 5.862573 6.128378 4.805558 2.404799 27 H 4.479488 6.026273 6.097983 4.629745 2.270421 28 H 2.823793 4.909421 5.857685 5.286337 3.414958 26 27 28 26 O 0.000000 27 H 0.970710 0.000000 28 H 1.995489 2.806241 0.000000 Stoichiometry C11H16O Framework group C1[X(C11H16O)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.495340 0.565114 -0.667315 2 6 0 1.563523 -0.290409 0.069616 3 6 0 2.961737 -0.015928 -0.518526 4 6 0 4.076885 -0.908610 0.037036 5 1 0 5.021982 -0.718106 -0.484100 6 1 0 4.252451 -0.733493 1.104231 7 1 0 3.837744 -1.972318 -0.090018 8 1 0 2.909319 -0.150839 -1.608173 9 1 0 3.211938 1.040347 -0.358998 10 6 0 1.508347 -0.079587 1.592156 11 1 0 2.154483 -0.791297 2.114423 12 1 0 1.853162 0.925075 1.873003 13 1 0 0.491455 -0.214269 1.976707 14 1 0 1.319559 -1.343993 -0.127218 15 6 0 -0.944146 0.156083 -0.345692 16 6 0 -1.881570 1.096004 0.097343 17 6 0 -3.196730 0.719642 0.380390 18 6 0 -3.600567 -0.604336 0.213757 19 6 0 -2.679650 -1.548339 -0.246306 20 6 0 -1.366492 -1.170425 -0.523097 21 1 0 -0.667337 -1.917959 -0.890533 22 1 0 -2.984534 -2.581523 -0.392289 23 1 0 -4.623993 -0.898143 0.431241 24 1 0 -3.907087 1.467101 0.724679 25 1 0 -1.582966 2.134564 0.195347 26 8 0 0.721907 1.960096 -0.468114 27 1 0 0.668751 2.129935 0.486144 28 1 0 0.649746 0.428908 -1.745703 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0179477 0.4952325 0.4480331 Standard basis: 6-31G(d) (6D, 7F) There are 212 symmetry adapted cartesian basis functions of A symmetry. There are 212 symmetry adapted basis functions of A symmetry. 212 basis functions, 400 primitive gaussians, 212 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 696.1425872463 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 212 RedAO= T EigKep= 4.59D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Initial guess from the checkpoint file: "/scratch/webmo-13362/385173/Gau-23057.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000138 -0.000090 0.000020 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) = -504.026551205 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0098 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 -0.000089561 -0.000037909 -0.000013365 2 6 -0.000047757 0.000087835 0.000030703 3 6 0.000079356 -0.000027793 -0.000033127 4 6 -0.000012268 0.000004182 0.000042561 5 1 0.000002436 0.000001750 -0.000005052 6 1 -0.000001933 -0.000010096 -0.000001597 7 1 0.000002434 -0.000005188 -0.000013863 8 1 -0.000013526 0.000014840 0.000018558 9 1 -0.000010536 0.000000406 0.000027975 10 6 0.000001397 0.000026326 0.000022209 11 1 0.000003476 -0.000011157 0.000005021 12 1 -0.000007045 -0.000030662 -0.000007537 13 1 0.000018695 -0.000000490 0.000009313 14 1 0.000055099 -0.000006077 -0.000016191 15 6 0.000157926 -0.000003934 -0.000143071 16 6 0.000066769 -0.000032400 0.000122209 17 6 -0.000111254 -0.000019058 -0.000013577 18 6 0.000004386 0.000038893 -0.000099394 19 6 0.000064197 -0.000038424 0.000070565 20 6 -0.000124236 -0.000057104 0.000034348 21 1 -0.000033590 0.000019428 -0.000039073 22 1 -0.000007106 -0.000003424 -0.000009521 23 1 -0.000001343 -0.000002495 0.000006229 24 1 0.000020360 0.000005526 -0.000004475 25 1 0.000004088 0.000028633 -0.000014811 26 8 -0.000002029 0.000018471 -0.000002624 27 1 -0.000006679 0.000065428 -0.000005074 28 1 -0.000011757 -0.000025506 0.000032663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157926 RMS 0.000045101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000214844 RMS 0.000035338 Search for a local minimum. Step number 17 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 DE= -1.65D-06 DEPred=-1.45D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-02 DXNew= 2.4000D+00 4.4333D-02 Trust test= 1.14D+00 RLast= 1.48D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00106 0.00159 0.00252 0.00311 0.00526 Eigenvalues --- 0.00557 0.01476 0.01749 0.01765 0.01767 Eigenvalues --- 0.01767 0.01773 0.01794 0.01836 0.01912 Eigenvalues --- 0.03349 0.03794 0.04611 0.04715 0.04989 Eigenvalues --- 0.05299 0.05349 0.05405 0.05441 0.05699 Eigenvalues --- 0.07026 0.08274 0.08694 0.12492 0.15447 Eigenvalues --- 0.15634 0.15891 0.15919 0.15984 0.16002 Eigenvalues --- 0.16016 0.16017 0.16039 0.16101 0.16206 Eigenvalues --- 0.16979 0.17805 0.18603 0.20063 0.21956 Eigenvalues --- 0.22019 0.22824 0.23617 0.23780 0.27061 Eigenvalues --- 0.28161 0.28574 0.28802 0.31837 0.32625 Eigenvalues --- 0.34083 0.34510 0.34766 0.34798 0.34811 Eigenvalues --- 0.34813 0.34814 0.34817 0.34819 0.34833 Eigenvalues --- 0.34859 0.34897 0.34961 0.35095 0.36016 Eigenvalues --- 0.37136 0.38351 0.40299 0.41055 0.41643 Eigenvalues --- 0.41863 0.42152 0.46137 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-3.17366094D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10958 -0.07556 -0.04202 -0.00996 0.01796 Iteration 1 RMS(Cart)= 0.00103844 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93729 0.00007 0.00008 0.00002 0.00010 2.93739 R2 2.89250 0.00001 0.00006 -0.00008 -0.00002 2.89248 R3 2.69708 0.00004 0.00004 0.00012 0.00016 2.69723 R4 2.07467 0.00002 0.00000 0.00003 0.00003 2.07470 R5 2.91303 0.00007 0.00006 0.00017 0.00022 2.91326 R6 2.90651 -0.00002 0.00002 -0.00004 -0.00002 2.90648 R7 2.07724 -0.00004 -0.00002 -0.00008 -0.00011 2.07713 R8 2.89633 0.00001 0.00003 0.00000 0.00003 2.89637 R9 2.07722 -0.00002 -0.00001 -0.00004 -0.00005 2.07717 R10 2.07334 -0.00002 -0.00005 -0.00003 -0.00009 2.07325 R11 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 R12 2.07043 -0.00001 0.00000 -0.00002 -0.00002 2.07041 R13 2.07423 -0.00001 0.00000 -0.00002 -0.00002 2.07421 R14 2.06732 0.00000 -0.00001 0.00001 0.00000 2.06732 R15 2.07622 -0.00002 -0.00006 0.00000 -0.00006 2.07617 R16 2.07017 -0.00002 -0.00001 -0.00001 -0.00002 2.07014 R17 2.64460 -0.00005 -0.00002 -0.00006 -0.00008 2.64452 R18 2.65200 0.00014 0.00007 0.00018 0.00025 2.65225 R19 2.63981 0.00008 0.00002 0.00015 0.00017 2.63998 R20 2.05049 0.00002 -0.00002 0.00006 0.00004 2.05053 R21 2.63464 -0.00004 -0.00004 -0.00002 -0.00006 2.63458 R22 2.05437 0.00000 0.00000 0.00001 0.00001 2.05437 R23 2.63946 0.00006 0.00001 0.00013 0.00014 2.63960 R24 2.05366 0.00000 0.00000 0.00000 0.00000 2.05366 R25 2.63467 -0.00003 -0.00003 -0.00001 -0.00004 2.63463 R26 2.05428 0.00000 0.00000 0.00001 0.00002 2.05429 R27 2.05506 -0.00005 -0.00004 -0.00004 -0.00008 2.05497 R28 1.83438 0.00006 0.00001 0.00014 0.00015 1.83453 A1 1.98187 0.00021 0.00024 0.00046 0.00070 1.98256 A2 1.94196 -0.00009 -0.00022 -0.00018 -0.00040 1.94156 A3 1.87629 -0.00006 0.00003 -0.00024 -0.00022 1.87607 A4 1.96184 -0.00009 0.00000 -0.00022 -0.00022 1.96162 A5 1.88127 -0.00005 0.00000 -0.00006 -0.00005 1.88122 A6 1.80907 0.00007 -0.00006 0.00022 0.00016 1.80923 A7 1.92244 -0.00002 -0.00015 -0.00007 -0.00022 1.92222 A8 1.94898 0.00004 -0.00006 0.00012 0.00006 1.94904 A9 1.86516 -0.00001 0.00018 -0.00003 0.00015 1.86531 A10 1.96689 -0.00002 -0.00003 -0.00006 -0.00009 1.96681 A11 1.87932 -0.00001 -0.00005 -0.00016 -0.00021 1.87912 A12 1.87620 0.00002 0.00013 0.00020 0.00033 1.87652 A13 2.00197 0.00000 -0.00004 -0.00004 -0.00008 2.00189 A14 1.88926 0.00000 -0.00003 -0.00001 -0.00004 1.88922 A15 1.89948 0.00001 -0.00006 0.00003 -0.00003 1.89944 A16 1.89920 -0.00001 0.00003 -0.00011 -0.00008 1.89913 A17 1.91995 -0.00001 0.00001 0.00002 0.00003 1.91998 A18 1.84748 0.00001 0.00010 0.00012 0.00022 1.84771 A19 1.93246 -0.00001 -0.00004 -0.00002 -0.00006 1.93240 A20 1.95689 0.00000 -0.00005 -0.00002 -0.00007 1.95682 A21 1.94331 -0.00001 0.00003 -0.00007 -0.00005 1.94326 A22 1.87256 0.00000 0.00004 0.00003 0.00007 1.87263 A23 1.87685 0.00001 0.00002 0.00003 0.00005 1.87690 A24 1.87817 0.00001 0.00002 0.00005 0.00007 1.87824 A25 1.94145 -0.00001 -0.00004 -0.00001 -0.00005 1.94140 A26 1.94671 -0.00004 -0.00014 -0.00019 -0.00032 1.94639 A27 1.94329 0.00002 -0.00004 0.00005 0.00000 1.94329 A28 1.86241 0.00002 0.00016 0.00006 0.00021 1.86262 A29 1.87621 0.00000 0.00001 0.00007 0.00008 1.87630 A30 1.89022 0.00001 0.00007 0.00003 0.00010 1.89031 A31 2.11413 -0.00007 0.00007 -0.00014 -0.00008 2.11406 A32 2.10488 0.00012 0.00000 0.00024 0.00024 2.10512 A33 2.06380 -0.00005 -0.00008 -0.00008 -0.00016 2.06363 A34 2.11044 0.00004 0.00005 0.00007 0.00012 2.11056 A35 2.07956 0.00000 0.00003 0.00005 0.00007 2.07963 A36 2.09285 -0.00004 -0.00007 -0.00012 -0.00019 2.09265 A37 2.09941 0.00001 0.00002 0.00002 0.00003 2.09945 A38 2.08760 -0.00002 -0.00002 -0.00011 -0.00013 2.08747 A39 2.09614 0.00002 0.00001 0.00009 0.00010 2.09624 A40 2.08313 -0.00002 -0.00004 -0.00006 -0.00010 2.08303 A41 2.10087 0.00002 0.00002 0.00007 0.00009 2.10096 A42 2.09915 0.00000 0.00002 0.00000 0.00002 2.09917 A43 2.09809 0.00001 0.00003 0.00004 0.00007 2.09816 A44 2.09632 -0.00002 -0.00001 -0.00003 -0.00005 2.09628 A45 2.08877 0.00000 -0.00002 0.00000 -0.00002 2.08875 A46 2.11130 0.00001 0.00002 0.00003 0.00005 2.11136 A47 2.09321 0.00002 0.00007 0.00008 0.00015 2.09336 A48 2.07863 -0.00003 -0.00009 -0.00011 -0.00020 2.07843 A49 1.87499 0.00003 -0.00002 0.00012 0.00011 1.87510 D1 2.93982 0.00001 0.00086 -0.00102 -0.00017 2.93965 D2 -1.14401 -0.00001 0.00066 -0.00107 -0.00040 -1.14441 D3 0.90313 0.00003 0.00089 -0.00078 0.00011 0.90324 D4 -1.10913 -0.00002 0.00086 -0.00110 -0.00024 -1.10937 D5 1.09023 -0.00004 0.00067 -0.00115 -0.00048 1.08975 D6 3.13737 0.00000 0.00090 -0.00086 0.00004 3.13740 D7 0.86046 -0.00002 0.00069 -0.00107 -0.00038 0.86009 D8 3.05983 -0.00003 0.00050 -0.00111 -0.00061 3.05921 D9 -1.17622 0.00000 0.00073 -0.00082 -0.00010 -1.17632 D10 2.21831 -0.00003 0.00008 -0.00006 0.00002 2.21833 D11 -0.95319 -0.00002 -0.00015 0.00039 0.00024 -0.95294 D12 -0.00562 0.00000 0.00018 0.00000 0.00018 -0.00544 D13 3.10606 0.00000 -0.00005 0.00045 0.00040 3.10646 D14 -1.98837 0.00000 0.00026 -0.00012 0.00014 -1.98824 D15 1.12331 0.00000 0.00003 0.00033 0.00036 1.12367 D16 -1.05210 -0.00007 -0.00057 -0.00150 -0.00207 -1.05417 D17 1.19288 0.00006 -0.00043 -0.00122 -0.00165 1.19123 D18 -3.06369 0.00000 -0.00047 -0.00126 -0.00172 -3.06541 D19 -3.04000 0.00002 -0.00024 0.00074 0.00050 -3.03951 D20 -0.91591 0.00001 -0.00025 0.00057 0.00032 -0.91559 D21 1.08430 0.00002 -0.00017 0.00072 0.00054 1.08484 D22 1.05398 0.00000 -0.00003 0.00068 0.00066 1.05463 D23 -3.10511 -0.00001 -0.00003 0.00051 0.00047 -3.10464 D24 -1.10490 0.00000 0.00004 0.00066 0.00070 -1.10420 D25 -1.01217 0.00000 -0.00014 0.00057 0.00044 -1.01174 D26 1.11192 -0.00001 -0.00014 0.00040 0.00026 1.11218 D27 3.11213 0.00000 -0.00007 0.00055 0.00048 3.11261 D28 2.99212 0.00002 0.00039 0.00021 0.00060 2.99273 D29 -1.21393 0.00002 0.00048 0.00015 0.00063 -1.21331 D30 0.89981 0.00001 0.00043 0.00010 0.00053 0.90034 D31 -1.11633 0.00001 0.00013 0.00016 0.00029 -1.11604 D32 0.96080 0.00000 0.00021 0.00010 0.00031 0.96111 D33 3.07454 0.00000 0.00017 0.00005 0.00021 3.07476 D34 0.95165 0.00000 0.00014 0.00006 0.00019 0.95185 D35 3.02878 -0.00001 0.00022 0.00000 0.00022 3.02900 D36 -1.14066 -0.00002 0.00017 -0.00005 0.00012 -1.14054 D37 3.05742 0.00000 0.00006 0.00052 0.00058 3.05800 D38 -1.13507 0.00000 0.00004 0.00053 0.00058 -1.13449 D39 0.97031 0.00000 0.00005 0.00054 0.00059 0.97090 D40 0.93876 0.00000 0.00010 0.00064 0.00074 0.93950 D41 3.02945 0.00000 0.00008 0.00066 0.00074 3.03019 D42 -1.14835 0.00000 0.00009 0.00066 0.00075 -1.14760 D43 -1.07784 0.00000 -0.00005 0.00055 0.00050 -1.07734 D44 1.01286 0.00000 -0.00006 0.00056 0.00050 1.01336 D45 3.11824 0.00000 -0.00005 0.00057 0.00051 3.11875 D46 3.13347 -0.00001 -0.00008 -0.00030 -0.00038 3.13309 D47 0.01994 0.00000 0.00006 -0.00033 -0.00027 0.01968 D48 0.02110 -0.00001 0.00014 -0.00075 -0.00060 0.02049 D49 -3.09243 -0.00001 0.00028 -0.00077 -0.00049 -3.09292 D50 -3.12939 0.00001 0.00013 0.00020 0.00033 -3.12906 D51 0.00191 0.00000 0.00018 0.00021 0.00039 0.00229 D52 -0.01686 0.00001 -0.00009 0.00064 0.00055 -0.01631 D53 3.11444 0.00001 -0.00004 0.00064 0.00061 3.11504 D54 -0.00961 0.00000 -0.00008 0.00029 0.00021 -0.00941 D55 3.14005 0.00000 -0.00011 0.00029 0.00018 3.14023 D56 3.10370 0.00000 -0.00022 0.00032 0.00010 3.10380 D57 -0.02982 0.00000 -0.00025 0.00032 0.00007 -0.02975 D58 -0.00660 0.00000 -0.00004 0.00030 0.00025 -0.00634 D59 -3.13899 0.00000 0.00002 -0.00018 -0.00016 -3.13916 D60 3.12688 0.00000 -0.00001 0.00030 0.00029 3.12717 D61 -0.00551 0.00000 0.00005 -0.00018 -0.00013 -0.00565 D62 0.01080 -0.00001 0.00010 -0.00041 -0.00031 0.01049 D63 -3.12850 -0.00001 0.00008 -0.00042 -0.00034 -3.12884 D64 -3.13998 0.00000 0.00004 0.00007 0.00011 -3.13987 D65 0.00390 0.00000 0.00002 0.00006 0.00008 0.00398 D66 0.00108 0.00000 -0.00003 -0.00007 -0.00009 0.00098 D67 -3.13030 0.00000 -0.00008 -0.00007 -0.00016 -3.13046 D68 3.14039 0.00000 -0.00001 -0.00005 -0.00007 3.14033 D69 0.00901 0.00000 -0.00007 -0.00006 -0.00013 0.00889 Item Value Threshold Converged? Maximum Force 0.000215 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.003646 0.001800 NO RMS Displacement 0.001038 0.001200 YES Predicted change in Energy=-3.324407D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.131869 -0.171622 0.132873 2 6 0 -0.041238 0.229471 1.631897 3 6 0 1.348253 -0.130345 2.194451 4 6 0 1.505525 0.091256 3.702862 5 1 0 2.483889 -0.263077 4.046863 6 1 0 1.428570 1.149867 3.974513 7 1 0 0.738785 -0.453458 4.268699 8 1 0 1.547655 -1.187485 1.968813 9 1 0 2.109771 0.441445 1.649648 10 6 0 -0.403504 1.708691 1.846965 11 1 0 -0.484244 1.946066 2.911821 12 1 0 0.364060 2.376091 1.431661 13 1 0 -1.363393 1.955966 1.380565 14 1 0 -0.785470 -0.374945 2.169462 15 6 0 -1.553078 -0.112159 -0.432344 16 6 0 -1.839306 0.611330 -1.595534 17 6 0 -3.136082 0.654487 -2.113376 18 6 0 -4.169037 -0.036187 -1.481198 19 6 0 -3.892840 -0.777438 -0.329955 20 6 0 -2.598579 -0.814396 0.187040 21 1 0 -2.402011 -1.405769 1.078206 22 1 0 -4.686559 -1.330309 0.166126 23 1 0 -5.177877 -0.005430 -1.884085 24 1 0 -3.334545 1.224289 -3.017691 25 1 0 -1.033326 1.122247 -2.112046 26 8 0 0.798949 0.567460 -0.657419 27 1 0 0.578332 1.508112 -0.562902 28 1 0 0.220215 -1.207942 0.046713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554402 0.000000 3 C 2.538222 1.541629 0.000000 4 C 3.936367 2.588527 1.532692 0.000000 5 H 4.708490 3.528587 2.176859 1.095939 0.000000 6 H 4.351954 2.914672 2.194086 1.095616 1.765033 7 H 4.235863 2.833293 2.185945 1.097624 1.769419 8 H 2.687649 2.155425 1.099189 2.154966 2.459544 9 H 2.775142 2.161502 1.097117 2.168739 2.526451 10 C 2.558804 1.538045 2.563485 3.115259 4.130915 11 H 3.511599 2.186586 2.860795 2.832887 3.870199 12 H 2.902351 2.193704 2.798698 3.417860 4.277635 13 H 2.756813 2.189074 3.516835 4.135323 5.180238 14 H 2.148541 1.099171 2.147843 2.795947 3.771718 15 C 1.530633 2.581369 3.913835 5.147461 6.031846 16 C 2.552595 3.714186 5.007455 6.287398 7.161791 17 C 3.841014 4.877066 6.267583 7.462598 8.388954 18 C 4.349976 5.176936 6.630215 7.687092 8.652882 19 C 3.837463 4.438194 5.853239 6.794158 7.751372 20 C 2.549656 3.117253 4.480525 5.479496 6.405752 21 H 2.751421 2.924694 4.115481 4.939508 5.830153 22 H 4.699878 5.114724 6.478654 7.271262 8.222799 23 H 5.436720 6.229155 7.696780 8.711555 9.692532 24 H 4.704439 5.783961 7.136530 8.359179 9.272236 25 H 2.743425 3.974720 5.078073 6.428208 7.226485 26 O 1.427314 2.461934 2.986943 4.442754 5.065479 27 H 1.951920 2.614561 3.298532 4.589543 5.293221 28 H 1.097883 2.155766 2.654518 4.087464 4.692355 6 7 8 9 10 6 H 0.000000 7 H 1.770029 0.000000 8 H 3.082244 2.546084 0.000000 9 H 2.524063 3.088670 1.752499 0.000000 10 C 2.862733 3.441585 3.494239 2.821595 0.000000 11 H 2.328541 3.015731 3.851885 3.253595 1.093976 12 H 3.017102 4.024370 3.793218 2.614935 1.098660 13 H 3.895307 4.308804 4.324525 3.798559 1.095473 14 H 3.238092 2.595441 2.478700 3.052724 2.142765 15 C 5.468393 5.241081 4.066500 4.249427 3.135644 16 C 6.480313 6.493809 5.235629 5.114223 3.887998 17 C 7.625212 7.548048 6.480318 6.459468 4.925712 18 C 7.905992 7.571139 6.775591 7.032337 5.319822 19 C 7.110580 6.534870 5.920427 6.437068 4.805755 20 C 5.866959 5.284715 4.528263 5.087722 3.733588 21 H 5.439965 4.577198 4.054712 4.908658 3.779535 22 H 7.619047 6.858157 6.491186 7.178443 5.514100 23 H 8.905224 8.547769 7.840590 8.111521 6.297109 24 H 8.460717 8.514595 7.383614 7.213701 5.700046 25 H 6.565661 6.807139 5.352545 4.949030 4.051465 26 O 4.710670 5.031156 3.246149 2.656444 3.003371 27 H 4.630267 5.217075 3.823010 2.894557 2.609922 28 H 4.737827 4.320108 2.336019 2.976626 3.483774 11 12 13 14 15 11 H 0.000000 12 H 1.759379 0.000000 13 H 1.765714 1.778541 0.000000 14 H 2.455387 3.071477 2.527746 0.000000 15 C 4.069661 3.652577 2.756766 2.725375 0.000000 16 C 4.892235 4.139216 3.300258 4.032183 1.399419 17 C 5.826923 5.270883 4.128426 4.992776 2.433006 18 C 6.066766 5.903626 4.475489 4.989048 2.819417 19 C 5.435541 5.582941 4.098228 4.008095 2.434659 20 C 4.417578 4.528302 3.259616 2.722219 1.403512 21 H 4.274900 4.698781 3.531488 2.206046 2.162378 22 H 5.994407 6.391223 4.828860 4.488269 3.414785 23 H 6.988508 6.883232 5.390297 5.988406 3.906163 24 H 6.618481 5.899412 4.874982 5.996823 3.412292 25 H 5.120490 4.010321 3.605880 4.542502 2.148324 26 O 4.035668 2.797236 3.279794 3.374872 2.458571 27 H 3.659859 2.185768 2.783511 3.587711 2.680528 28 H 4.318898 3.845006 3.781176 2.492258 2.138879 16 17 18 19 20 16 C 0.000000 17 C 1.397016 0.000000 18 C 2.420744 1.394157 0.000000 19 C 2.783410 2.409083 1.396817 0.000000 20 C 2.405569 2.781806 2.419704 1.394189 0.000000 21 H 3.396206 3.869071 3.398336 2.144828 1.087445 22 H 3.870434 3.396987 2.157836 1.087084 2.150875 23 H 3.407303 2.158006 1.086748 2.159314 3.405402 24 H 2.152670 1.087128 2.155455 3.397430 3.868874 25 H 1.085091 2.154155 3.401855 3.868006 3.389159 26 O 2.800424 4.196648 5.071872 4.891714 3.763752 27 H 2.777682 4.114550 5.075987 5.026866 4.006148 28 H 3.201305 4.404470 4.793021 4.152641 2.849590 21 22 23 24 25 21 H 0.000000 22 H 2.461045 0.000000 23 H 4.294362 2.489992 0.000000 24 H 4.956127 4.300070 2.489005 0.000000 25 H 4.294400 4.954917 4.301270 2.475119 0.000000 26 O 4.141518 5.862640 6.128243 4.805006 2.404363 27 H 4.479552 6.025544 6.096743 4.627867 2.268520 28 H 2.824745 4.909751 5.857764 5.286079 3.414877 26 27 28 26 O 0.000000 27 H 0.970789 0.000000 28 H 1.995692 2.806569 0.000000 Stoichiometry C11H16O Framework group C1[X(C11H16O)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.495304 0.564135 -0.667054 2 6 0 1.564022 -0.290590 0.070138 3 6 0 2.961926 -0.015873 -0.518940 4 6 0 4.077555 -0.908226 0.036237 5 1 0 5.022439 -0.717198 -0.485094 6 1 0 4.253213 -0.733188 1.103420 7 1 0 3.838777 -1.971981 -0.091000 8 1 0 2.908899 -0.151228 -1.608474 9 1 0 3.211937 1.040449 -0.359744 10 6 0 1.509596 -0.078522 1.592521 11 1 0 2.156608 -0.789312 2.114955 12 1 0 1.853832 0.926699 1.871958 13 1 0 0.493037 -0.213584 1.977783 14 1 0 1.320604 -1.344368 -0.126014 15 6 0 -0.944304 0.155529 -0.345483 16 6 0 -1.881568 1.095911 0.096778 17 6 0 -3.197104 0.720249 0.379434 18 6 0 -3.601455 -0.603613 0.213410 19 6 0 -2.680518 -1.548322 -0.245391 20 6 0 -1.367105 -1.171115 -0.521837 21 1 0 -0.668173 -1.919366 -0.888105 22 1 0 -2.985664 -2.581544 -0.390613 23 1 0 -4.625057 -0.896944 0.430709 24 1 0 -3.907203 1.468309 0.722964 25 1 0 -1.582737 2.134458 0.194464 26 8 0 0.721824 1.959275 -0.468314 27 1 0 0.666994 2.129844 0.485799 28 1 0 0.649814 0.427373 -1.745372 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0185985 0.4950630 0.4479073 Standard basis: 6-31G(d) (6D, 7F) There are 212 symmetry adapted cartesian basis functions of A symmetry. There are 212 symmetry adapted basis functions of A symmetry. 212 basis functions, 400 primitive gaussians, 212 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 696.1078415751 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 212 RedAO= T EigKep= 4.59D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Initial guess from the checkpoint file: "/scratch/webmo-13362/385173/Gau-23057.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000243 -0.000040 0.000006 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) = -504.026551420 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 2.0098 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 -0.000034270 0.000021078 -0.000016040 2 6 -0.000014000 0.000057513 0.000007434 3 6 0.000006618 -0.000005754 -0.000012204 4 6 -0.000007698 0.000002383 0.000013244 5 1 0.000000478 0.000003846 0.000002324 6 1 0.000002207 -0.000007679 0.000009414 7 1 -0.000000896 -0.000003378 -0.000005613 8 1 0.000001547 0.000005340 0.000005770 9 1 0.000009205 -0.000000296 0.000013245 10 6 0.000000362 -0.000026201 0.000018558 11 1 0.000000919 0.000001815 -0.000001216 12 1 -0.000010127 -0.000006086 0.000003316 13 1 0.000008587 0.000007319 0.000005470 14 1 0.000000729 -0.000013599 -0.000004629 15 6 0.000061043 -0.000005642 -0.000041228 16 6 0.000028792 -0.000022991 0.000053732 17 6 -0.000056562 -0.000013241 0.000001247 18 6 0.000025925 0.000033089 -0.000039523 19 6 0.000047414 -0.000015924 0.000030615 20 6 -0.000066459 -0.000021082 -0.000006628 21 1 0.000000651 0.000002861 -0.000016892 22 1 -0.000001313 -0.000001803 -0.000010724 23 1 0.000002615 -0.000008893 0.000000778 24 1 0.000013059 0.000002716 -0.000000757 25 1 -0.000006096 0.000008178 -0.000013387 26 8 -0.000013533 0.000032423 -0.000015197 27 1 0.000003886 -0.000018955 0.000010431 28 1 -0.000003080 -0.000007038 0.000008461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066459 RMS 0.000020641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056044 RMS 0.000012329 Search for a local minimum. Step number 18 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 DE= -2.14D-07 DEPred=-3.32D-07 R= 6.44D-01 Trust test= 6.44D-01 RLast= 4.75D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00108 0.00156 0.00253 0.00313 0.00509 Eigenvalues --- 0.00601 0.01476 0.01754 0.01765 0.01767 Eigenvalues --- 0.01769 0.01776 0.01799 0.01874 0.01955 Eigenvalues --- 0.03339 0.03839 0.04589 0.04705 0.04983 Eigenvalues --- 0.05295 0.05326 0.05400 0.05440 0.05685 Eigenvalues --- 0.07019 0.08262 0.08744 0.12512 0.14752 Eigenvalues --- 0.15659 0.15870 0.15945 0.15963 0.16000 Eigenvalues --- 0.16017 0.16035 0.16108 0.16188 0.16219 Eigenvalues --- 0.16955 0.17868 0.18692 0.20334 0.21344 Eigenvalues --- 0.22029 0.22129 0.23144 0.23842 0.27369 Eigenvalues --- 0.28139 0.28543 0.28811 0.31239 0.32176 Eigenvalues --- 0.34055 0.34452 0.34766 0.34795 0.34812 Eigenvalues --- 0.34813 0.34815 0.34818 0.34822 0.34835 Eigenvalues --- 0.34862 0.34898 0.34966 0.35072 0.35448 Eigenvalues --- 0.37225 0.38456 0.39201 0.40743 0.41226 Eigenvalues --- 0.41794 0.42529 0.44141 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-4.85105790D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.21988 -0.19371 -0.04666 0.00913 0.01137 Iteration 1 RMS(Cart)= 0.00098126 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93739 0.00004 0.00004 0.00009 0.00012 2.93752 R2 2.89248 -0.00002 -0.00003 -0.00004 -0.00007 2.89241 R3 2.69723 0.00000 0.00003 -0.00007 -0.00004 2.69719 R4 2.07470 0.00001 0.00000 0.00001 0.00001 2.07471 R5 2.91326 0.00003 0.00007 0.00005 0.00012 2.91338 R6 2.90648 -0.00002 -0.00001 -0.00007 -0.00008 2.90641 R7 2.07713 0.00000 -0.00002 0.00002 -0.00001 2.07712 R8 2.89637 0.00001 0.00002 0.00003 0.00005 2.89641 R9 2.07717 0.00000 -0.00002 0.00000 -0.00002 2.07715 R10 2.07325 0.00000 -0.00002 0.00002 -0.00001 2.07324 R11 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 R12 2.07041 0.00000 -0.00001 -0.00001 -0.00001 2.07040 R13 2.07421 0.00000 -0.00001 -0.00001 -0.00001 2.07419 R14 2.06732 0.00000 0.00000 -0.00001 -0.00001 2.06731 R15 2.07617 -0.00001 0.00000 -0.00003 -0.00003 2.07614 R16 2.07014 -0.00001 -0.00002 0.00001 -0.00001 2.07013 R17 2.64452 -0.00003 -0.00006 -0.00005 -0.00010 2.64442 R18 2.65225 0.00003 0.00008 0.00003 0.00011 2.65236 R19 2.63998 0.00002 0.00005 0.00003 0.00008 2.64006 R20 2.05053 0.00000 0.00002 -0.00001 0.00000 2.05053 R21 2.63458 -0.00004 -0.00004 -0.00009 -0.00013 2.63445 R22 2.05437 0.00000 0.00000 -0.00001 0.00000 2.05437 R23 2.63960 0.00002 0.00005 0.00001 0.00007 2.63967 R24 2.05366 0.00000 0.00000 -0.00001 -0.00001 2.05365 R25 2.63463 -0.00004 -0.00003 -0.00009 -0.00012 2.63451 R26 2.05429 0.00000 0.00000 -0.00001 0.00000 2.05429 R27 2.05497 -0.00001 -0.00002 -0.00002 -0.00004 2.05494 R28 1.83453 -0.00002 0.00002 -0.00009 -0.00007 1.83446 A1 1.98256 0.00006 0.00016 0.00006 0.00022 1.98278 A2 1.94156 -0.00001 -0.00010 0.00005 -0.00005 1.94151 A3 1.87607 -0.00002 -0.00010 -0.00006 -0.00016 1.87591 A4 1.96162 -0.00003 -0.00006 0.00008 0.00002 1.96164 A5 1.88122 -0.00002 0.00001 -0.00013 -0.00012 1.88109 A6 1.80923 0.00002 0.00009 -0.00003 0.00006 1.80930 A7 1.92222 0.00000 -0.00009 0.00006 -0.00003 1.92219 A8 1.94904 0.00003 0.00003 0.00010 0.00013 1.94916 A9 1.86531 -0.00001 0.00001 -0.00008 -0.00006 1.86524 A10 1.96681 -0.00002 -0.00002 -0.00003 -0.00005 1.96675 A11 1.87912 0.00000 -0.00004 -0.00004 -0.00008 1.87904 A12 1.87652 0.00001 0.00011 -0.00002 0.00009 1.87662 A13 2.00189 0.00000 -0.00003 0.00003 0.00000 2.00189 A14 1.88922 0.00000 -0.00001 -0.00001 -0.00002 1.88920 A15 1.89944 0.00001 0.00002 0.00008 0.00010 1.89955 A16 1.89913 -0.00001 -0.00003 -0.00006 -0.00009 1.89903 A17 1.91998 -0.00001 0.00001 -0.00004 -0.00004 1.91995 A18 1.84771 0.00000 0.00005 0.00000 0.00005 1.84776 A19 1.93240 0.00000 -0.00002 0.00000 -0.00002 1.93237 A20 1.95682 0.00001 -0.00001 0.00007 0.00007 1.95689 A21 1.94326 -0.00001 -0.00002 -0.00003 -0.00005 1.94321 A22 1.87263 -0.00001 0.00001 -0.00005 -0.00004 1.87259 A23 1.87690 0.00000 0.00001 0.00001 0.00002 1.87692 A24 1.87824 0.00000 0.00002 0.00000 0.00003 1.87826 A25 1.94140 0.00001 -0.00003 0.00006 0.00003 1.94143 A26 1.94639 -0.00001 -0.00005 -0.00005 -0.00011 1.94628 A27 1.94329 0.00002 0.00001 0.00007 0.00008 1.94337 A28 1.86262 0.00000 0.00003 -0.00004 -0.00001 1.86261 A29 1.87630 0.00000 0.00005 -0.00002 0.00002 1.87632 A30 1.89031 -0.00001 -0.00001 -0.00001 -0.00002 1.89030 A31 2.11406 -0.00001 0.00001 0.00008 0.00008 2.11414 A32 2.10512 0.00003 0.00003 -0.00002 0.00001 2.10514 A33 2.06363 -0.00002 -0.00004 -0.00006 -0.00010 2.06354 A34 2.11056 0.00001 0.00003 0.00003 0.00007 2.11063 A35 2.07963 0.00001 0.00004 0.00008 0.00012 2.07975 A36 2.09265 -0.00002 -0.00007 -0.00012 -0.00019 2.09246 A37 2.09945 0.00000 0.00001 -0.00001 0.00000 2.09944 A38 2.08747 -0.00001 -0.00005 -0.00005 -0.00010 2.08738 A39 2.09624 0.00001 0.00004 0.00006 0.00010 2.09634 A40 2.08303 0.00000 -0.00003 -0.00001 -0.00004 2.08299 A41 2.10096 0.00001 0.00003 0.00004 0.00007 2.10103 A42 2.09917 -0.00001 0.00000 -0.00003 -0.00004 2.09913 A43 2.09816 0.00000 0.00002 0.00001 0.00003 2.09819 A44 2.09628 -0.00001 -0.00002 -0.00004 -0.00006 2.09622 A45 2.08875 0.00000 0.00001 0.00002 0.00003 2.08878 A46 2.11136 0.00000 0.00001 0.00002 0.00003 2.11139 A47 2.09336 0.00000 0.00003 -0.00003 0.00000 2.09336 A48 2.07843 0.00000 -0.00004 0.00001 -0.00003 2.07840 A49 1.87510 -0.00001 0.00003 -0.00013 -0.00010 1.87500 D1 2.93965 -0.00001 0.00022 -0.00126 -0.00104 2.93861 D2 -1.14441 -0.00001 0.00015 -0.00118 -0.00103 -1.14544 D3 0.90324 0.00000 0.00031 -0.00120 -0.00089 0.90235 D4 -1.10937 -0.00001 0.00018 -0.00105 -0.00087 -1.11024 D5 1.08975 -0.00001 0.00011 -0.00097 -0.00087 1.08889 D6 3.13740 0.00000 0.00027 -0.00099 -0.00072 3.13668 D7 0.86009 0.00000 0.00018 -0.00109 -0.00091 0.85918 D8 3.05921 -0.00001 0.00010 -0.00101 -0.00091 3.05831 D9 -1.17632 0.00000 0.00026 -0.00103 -0.00076 -1.17708 D10 2.21833 0.00000 0.00004 -0.00068 -0.00064 2.21769 D11 -0.95294 0.00000 0.00001 -0.00072 -0.00072 -0.95366 D12 -0.00544 -0.00001 0.00010 -0.00088 -0.00078 -0.00622 D13 3.10646 -0.00001 0.00007 -0.00092 -0.00085 3.10561 D14 -1.98824 0.00000 0.00002 -0.00081 -0.00079 -1.98902 D15 1.12367 0.00000 -0.00001 -0.00085 -0.00086 1.12281 D16 -1.05417 -0.00002 -0.00020 0.00091 0.00071 -1.05347 D17 1.19123 0.00003 -0.00011 0.00110 0.00098 1.19221 D18 -3.06541 0.00000 -0.00008 0.00097 0.00088 -3.06453 D19 -3.03951 0.00001 0.00055 -0.00016 0.00039 -3.03912 D20 -0.91559 0.00001 0.00048 -0.00023 0.00025 -0.91534 D21 1.08484 0.00001 0.00055 -0.00019 0.00036 1.08520 D22 1.05463 0.00000 0.00060 -0.00032 0.00028 1.05492 D23 -3.10464 -0.00001 0.00053 -0.00039 0.00014 -3.10450 D24 -1.10420 0.00000 0.00060 -0.00035 0.00025 -1.10395 D25 -1.01174 0.00000 0.00050 -0.00025 0.00025 -1.01148 D26 1.11218 -0.00001 0.00043 -0.00031 0.00011 1.11229 D27 3.11261 0.00000 0.00049 -0.00027 0.00022 3.11283 D28 2.99273 0.00001 0.00038 -0.00009 0.00029 2.99301 D29 -1.21331 0.00000 0.00037 -0.00014 0.00023 -1.21308 D30 0.90034 0.00000 0.00033 -0.00015 0.00018 0.90052 D31 -1.11604 0.00001 0.00027 0.00004 0.00031 -1.11573 D32 0.96111 0.00000 0.00025 -0.00001 0.00025 0.96136 D33 3.07476 0.00000 0.00022 -0.00001 0.00020 3.07496 D34 0.95185 0.00000 0.00028 -0.00004 0.00024 0.95209 D35 3.02900 0.00000 0.00027 -0.00009 0.00018 3.02918 D36 -1.14054 -0.00001 0.00023 -0.00010 0.00013 -1.14041 D37 3.05800 0.00000 0.00026 -0.00016 0.00010 3.05810 D38 -1.13449 -0.00001 0.00026 -0.00018 0.00008 -1.13441 D39 0.97090 0.00000 0.00027 -0.00015 0.00012 0.97102 D40 0.93950 0.00000 0.00032 -0.00012 0.00020 0.93970 D41 3.03019 0.00000 0.00032 -0.00014 0.00018 3.03037 D42 -1.14760 0.00000 0.00033 -0.00011 0.00022 -1.14738 D43 -1.07734 0.00001 0.00027 -0.00007 0.00021 -1.07713 D44 1.01336 0.00000 0.00027 -0.00009 0.00019 1.01354 D45 3.11875 0.00001 0.00028 -0.00005 0.00023 3.11898 D46 3.13309 0.00000 -0.00010 0.00011 0.00001 3.13310 D47 0.01968 0.00000 -0.00009 0.00025 0.00016 0.01984 D48 0.02049 0.00000 -0.00007 0.00015 0.00008 0.02057 D49 -3.09292 0.00000 -0.00006 0.00029 0.00023 -3.09269 D50 -3.12906 0.00000 0.00010 -0.00012 -0.00002 -3.12908 D51 0.00229 0.00000 0.00012 -0.00014 -0.00002 0.00227 D52 -0.01631 0.00000 0.00007 -0.00016 -0.00009 -0.01640 D53 3.11504 0.00000 0.00009 -0.00018 -0.00009 3.11495 D54 -0.00941 0.00000 0.00001 -0.00002 -0.00001 -0.00942 D55 3.14023 0.00000 0.00003 0.00005 0.00007 3.14030 D56 3.10380 0.00000 0.00001 -0.00016 -0.00016 3.10364 D57 -0.02975 0.00000 0.00002 -0.00009 -0.00007 -0.02983 D58 -0.00634 0.00000 0.00004 -0.00010 -0.00005 -0.00640 D59 -3.13916 0.00000 -0.00002 0.00008 0.00007 -3.13909 D60 3.12717 0.00000 0.00003 -0.00017 -0.00014 3.12703 D61 -0.00565 0.00000 -0.00003 0.00001 -0.00001 -0.00566 D62 0.01049 0.00000 -0.00004 0.00009 0.00005 0.01054 D63 -3.12884 0.00000 -0.00004 0.00008 0.00004 -3.12880 D64 -3.13987 0.00000 0.00001 -0.00009 -0.00008 -3.13995 D65 0.00398 0.00000 0.00001 -0.00010 -0.00008 0.00390 D66 0.00098 0.00000 -0.00001 0.00004 0.00003 0.00101 D67 -3.13046 0.00000 -0.00003 0.00006 0.00003 -3.13043 D68 3.14033 0.00000 -0.00001 0.00005 0.00003 3.14036 D69 0.00889 0.00000 -0.00003 0.00007 0.00003 0.00892 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003655 0.001800 NO RMS Displacement 0.000981 0.001200 YES Predicted change in Energy=-8.371655D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.132087 -0.171120 0.132893 2 6 0 -0.041244 0.230299 1.631886 3 6 0 1.347957 -0.130590 2.194642 4 6 0 1.505150 0.090747 3.703125 5 1 0 2.483251 -0.264241 4.047205 6 1 0 1.428845 1.149353 3.974952 7 1 0 0.737984 -0.453590 4.268735 8 1 0 1.546550 -1.187879 1.969042 9 1 0 2.110054 0.440634 1.650060 10 6 0 -0.402233 1.709821 1.846729 11 1 0 -0.482549 1.947510 2.911542 12 1 0 0.365872 2.376401 1.431147 13 1 0 -1.361956 1.957900 1.380430 14 1 0 -0.785951 -0.373482 2.169500 15 6 0 -1.553253 -0.112082 -0.432372 16 6 0 -1.839832 0.611650 -1.595259 17 6 0 -3.136645 0.654423 -2.113157 18 6 0 -4.169267 -0.036914 -1.481311 19 6 0 -3.892718 -0.778530 -0.330344 20 6 0 -2.598516 -0.815105 0.186655 21 1 0 -2.401737 -1.406782 1.077549 22 1 0 -4.686218 -1.331962 0.165458 23 1 0 -5.178112 -0.006557 -1.884204 24 1 0 -3.335205 1.224438 -3.017313 25 1 0 -1.034161 1.123061 -2.111766 26 8 0 0.798645 0.567808 -0.657603 27 1 0 0.578383 1.508464 -0.562654 28 1 0 0.220042 -1.207460 0.047065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554468 0.000000 3 C 2.538303 1.541692 0.000000 4 C 3.936454 2.588598 1.532716 0.000000 5 H 4.708555 3.528655 2.176865 1.095941 0.000000 6 H 4.352191 2.914751 2.194151 1.095608 1.765004 7 H 4.235800 2.833350 2.185923 1.097616 1.769430 8 H 2.687575 2.155457 1.099179 2.154911 2.459528 9 H 2.775470 2.161632 1.097114 2.168733 2.526347 10 C 2.558936 1.538004 2.563459 3.115400 4.130984 11 H 3.511738 2.186568 2.860629 2.832864 3.870082 12 H 2.902290 2.193580 2.798646 3.418194 4.277854 13 H 2.757110 2.189089 3.516868 4.135392 5.180271 14 H 2.148547 1.099167 2.147834 2.795829 3.771656 15 C 1.530596 2.581580 3.913894 5.147553 6.031842 16 C 2.552574 3.714137 5.007621 6.287536 7.161957 17 C 3.841046 4.877164 6.267777 7.462782 8.389113 18 C 4.349999 5.177255 6.630322 7.687242 8.652870 19 C 3.837432 4.438686 5.853209 6.794225 7.751155 20 C 2.549682 3.117884 4.480538 5.479617 6.405595 21 H 2.751463 2.925620 4.115431 4.939637 5.829868 22 H 4.699865 5.115355 6.478592 7.271329 8.222486 23 H 5.436740 6.229479 7.696879 8.711700 9.692497 24 H 4.704397 5.783904 7.136707 8.359341 9.272432 25 H 2.743563 3.974650 5.078511 6.428587 7.227013 26 O 1.427291 2.461928 2.987441 4.443274 5.066105 27 H 1.951809 2.614125 3.298701 4.589737 5.293562 28 H 1.097890 2.155709 2.654040 4.087006 4.691790 6 7 8 9 10 6 H 0.000000 7 H 1.770034 0.000000 8 H 3.082236 2.545889 0.000000 9 H 2.524173 3.088636 1.752524 0.000000 10 C 2.862918 3.441883 3.494193 2.821542 0.000000 11 H 2.328373 3.016116 3.851780 3.253245 1.093971 12 H 3.017698 4.024825 3.793076 2.614821 1.098645 13 H 3.895363 4.308983 4.324557 3.798637 1.095466 14 H 3.237901 2.595301 2.478707 3.052777 2.142796 15 C 5.468878 5.240878 4.066068 4.249922 3.136635 16 C 6.480788 6.493558 5.235468 5.114972 3.888438 17 C 7.625858 7.547780 6.480026 6.460290 4.926619 18 C 7.906762 7.570850 6.774970 7.033022 5.321417 19 C 7.111352 6.534564 5.919491 6.437517 4.807809 20 C 5.867701 5.284535 4.527409 5.088130 3.735607 21 H 5.440784 4.577128 4.053597 4.908867 3.781914 22 H 7.619918 6.857871 6.490075 7.178820 5.516489 23 H 8.906049 8.547438 7.839905 8.112235 6.298797 24 H 8.461298 8.514291 7.383396 7.214538 5.700599 25 H 6.566218 6.807138 5.352897 4.950063 4.051334 26 O 4.711253 5.031475 3.246700 2.657306 3.002995 27 H 4.630563 5.217035 3.823231 2.895234 2.609076 28 H 4.737517 4.319617 2.335381 2.976231 3.483755 11 12 13 14 15 11 H 0.000000 12 H 1.759356 0.000000 13 H 1.765720 1.778511 0.000000 14 H 2.455541 3.071435 2.527796 0.000000 15 C 4.070637 3.653531 2.758201 2.725219 0.000000 16 C 4.892647 4.139880 3.300830 4.031694 1.399365 17 C 5.827855 5.272089 4.129616 4.992344 2.433043 18 C 6.068524 5.905420 4.477705 4.988840 2.819477 19 C 5.437865 5.584982 4.101165 4.008152 2.434678 20 C 4.419770 4.530129 3.262474 2.722516 1.403571 21 H 4.277627 4.700762 3.534681 2.206996 2.162414 22 H 5.997229 6.393554 4.832191 4.488536 3.414817 23 H 6.990413 6.885187 5.392586 5.988174 3.906220 24 H 6.619048 5.900321 4.875636 5.996255 3.412266 25 H 5.120314 4.010385 3.605530 4.542079 2.148348 26 O 4.035323 2.796637 3.279349 3.374830 2.458537 27 H 3.659013 2.184884 2.782532 3.587171 2.680861 28 H 4.318877 3.844608 3.781545 2.492443 2.138759 16 17 18 19 20 16 C 0.000000 17 C 1.397058 0.000000 18 C 2.420720 1.394089 0.000000 19 C 2.783334 2.409029 1.396853 0.000000 20 C 2.405504 2.781767 2.419701 1.394125 0.000000 21 H 3.396131 3.869012 3.398303 2.144734 1.087426 22 H 3.870358 3.396909 2.157832 1.087083 2.150835 23 H 3.407313 2.157986 1.086744 2.159320 3.405367 24 H 2.152647 1.087126 2.155451 3.397426 3.868832 25 H 1.085093 2.154081 3.401750 3.867927 3.389164 26 O 2.800479 4.196742 5.071916 4.891687 3.763764 27 H 2.778185 4.115201 5.076643 5.027430 4.006635 28 H 3.201479 4.404601 4.792926 4.152253 2.849157 21 22 23 24 25 21 H 0.000000 22 H 2.460967 0.000000 23 H 4.294283 2.489935 0.000000 24 H 4.956064 4.300053 2.489094 0.000000 25 H 4.294427 4.954837 4.301181 2.474893 0.000000 26 O 4.141522 5.862617 6.128301 4.805009 2.404594 27 H 4.479960 6.026126 6.097460 4.628411 2.269048 28 H 2.824066 4.909267 5.857648 5.286239 3.415392 26 27 28 26 O 0.000000 27 H 0.970755 0.000000 28 H 1.995724 2.806495 0.000000 Stoichiometry C11H16O Framework group C1[X(C11H16O)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.495194 0.563503 -0.667186 2 6 0 1.564125 -0.290218 0.070999 3 6 0 2.961825 -0.016897 -0.519379 4 6 0 4.077461 -0.908912 0.036394 5 1 0 5.022108 -0.718927 -0.485752 6 1 0 4.253857 -0.732516 1.103224 7 1 0 3.838181 -1.972730 -0.089295 8 1 0 2.908069 -0.153943 -1.608655 9 1 0 3.212444 1.039542 -0.361944 10 6 0 1.510722 -0.075537 1.593010 11 1 0 2.158080 -0.785404 2.116259 12 1 0 1.855211 0.930155 1.870374 13 1 0 0.494439 -0.209822 1.979250 14 1 0 1.320355 -1.344255 -0.123291 15 6 0 -0.944413 0.155177 -0.345433 16 6 0 -1.881645 1.095726 0.096366 17 6 0 -3.197245 0.720274 0.379213 18 6 0 -3.601664 -0.603575 0.213821 19 6 0 -2.680749 -1.548534 -0.244617 20 6 0 -1.367377 -1.171550 -0.521241 21 1 0 -0.668550 -1.920008 -0.887227 22 1 0 -2.985996 -2.581790 -0.389381 23 1 0 -4.625280 -0.896797 0.431180 24 1 0 -3.907235 1.468630 0.722315 25 1 0 -1.582968 2.134373 0.193481 26 8 0 0.721579 1.958876 -0.470095 27 1 0 0.667419 2.130343 0.483861 28 1 0 0.649820 0.425396 -1.745323 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0183045 0.4949970 0.4478721 Standard basis: 6-31G(d) (6D, 7F) There are 212 symmetry adapted cartesian basis functions of A symmetry. There are 212 symmetry adapted basis functions of A symmetry. 212 basis functions, 400 primitive gaussians, 212 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 696.0871878984 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 212 RedAO= T EigKep= 4.59D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Initial guess from the checkpoint file: "/scratch/webmo-13362/385173/Gau-23057.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000470 -0.000041 0.000005 Ang= 0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -504.026551220 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0098 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 -0.000005306 0.000000142 0.000007221 2 6 -0.000003295 0.000010882 0.000003429 3 6 -0.000010665 0.000006282 -0.000000668 4 6 -0.000005419 -0.000001178 0.000000374 5 1 -0.000001656 0.000001162 0.000002398 6 1 -0.000002303 -0.000001566 0.000005893 7 1 -0.000001438 -0.000003599 0.000000411 8 1 0.000004491 0.000002609 -0.000000363 9 1 0.000004344 0.000001109 0.000003665 10 6 -0.000003377 -0.000026189 0.000005166 11 1 -0.000003001 -0.000000737 0.000000592 12 1 -0.000002504 0.000007192 0.000004203 13 1 -0.000002014 0.000005239 0.000000591 14 1 -0.000007810 -0.000009209 -0.000001517 15 6 0.000015545 -0.000011905 -0.000005809 16 6 0.000015470 0.000001531 0.000007349 17 6 -0.000007456 -0.000000506 -0.000007139 18 6 0.000005068 0.000002517 -0.000012437 19 6 0.000005983 -0.000006394 0.000007345 20 6 -0.000011799 0.000001402 0.000000060 21 1 0.000010992 -0.000003116 -0.000000482 22 1 0.000000812 -0.000004889 -0.000008519 23 1 0.000000657 -0.000004382 -0.000001058 24 1 0.000005065 0.000003593 -0.000000270 25 1 0.000003862 0.000010745 0.000001653 26 8 -0.000004493 0.000008847 -0.000015654 27 1 0.000002141 0.000013274 -0.000000160 28 1 -0.000001894 -0.000002855 0.000003725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026189 RMS 0.000006701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022463 RMS 0.000004867 Search for a local minimum. Step number 19 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 DE= 1.99D-07 DEPred=-8.37D-08 R=-2.38D+00 Trust test=-2.38D+00 RLast= 3.88D-03 DXMaxT set to 7.14D-01 ITU= -1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00104 0.00156 0.00253 0.00316 0.00509 Eigenvalues --- 0.00589 0.01495 0.01754 0.01765 0.01767 Eigenvalues --- 0.01770 0.01774 0.01801 0.01880 0.01992 Eigenvalues --- 0.03329 0.03786 0.04622 0.04731 0.04963 Eigenvalues --- 0.05236 0.05305 0.05382 0.05437 0.05492 Eigenvalues --- 0.07093 0.08277 0.08684 0.12500 0.14656 Eigenvalues --- 0.15739 0.15783 0.15920 0.15958 0.16003 Eigenvalues --- 0.16021 0.16049 0.16094 0.16139 0.16516 Eigenvalues --- 0.16891 0.17853 0.18513 0.20074 0.21904 Eigenvalues --- 0.22030 0.22213 0.23482 0.23834 0.26823 Eigenvalues --- 0.27976 0.28356 0.28790 0.30535 0.31981 Eigenvalues --- 0.34091 0.34565 0.34734 0.34798 0.34809 Eigenvalues --- 0.34812 0.34814 0.34817 0.34822 0.34826 Eigenvalues --- 0.34840 0.34910 0.34978 0.35079 0.35401 Eigenvalues --- 0.37177 0.38481 0.38874 0.41164 0.41649 Eigenvalues --- 0.41783 0.42893 0.44642 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-7.29764329D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.02893 0.03483 -0.12449 0.05776 0.00297 Iteration 1 RMS(Cart)= 0.00050212 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93752 0.00000 0.00002 -0.00001 0.00000 2.93752 R2 2.89241 -0.00002 -0.00002 -0.00005 -0.00007 2.89234 R3 2.69719 0.00002 -0.00001 0.00005 0.00004 2.69723 R4 2.07471 0.00000 0.00000 0.00001 0.00001 2.07472 R5 2.91338 0.00000 0.00001 -0.00002 -0.00001 2.91337 R6 2.90641 -0.00001 -0.00002 -0.00004 -0.00006 2.90635 R7 2.07712 0.00001 0.00000 0.00003 0.00002 2.07715 R8 2.89641 0.00000 0.00000 0.00001 0.00001 2.89642 R9 2.07715 0.00000 0.00000 0.00000 0.00000 2.07714 R10 2.07324 0.00000 0.00000 0.00001 0.00001 2.07326 R11 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 R12 2.07040 0.00000 0.00000 0.00000 0.00000 2.07040 R13 2.07419 0.00000 0.00000 0.00000 0.00000 2.07419 R14 2.06731 0.00000 0.00000 -0.00001 0.00000 2.06730 R15 2.07614 0.00000 0.00001 0.00001 0.00002 2.07615 R16 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 R17 2.64442 -0.00001 -0.00001 -0.00001 -0.00002 2.64439 R18 2.65236 0.00000 0.00002 0.00000 0.00002 2.65239 R19 2.64006 0.00001 0.00002 0.00001 0.00003 2.64009 R20 2.05053 0.00000 0.00000 0.00001 0.00001 2.05054 R21 2.63445 0.00000 0.00000 0.00000 0.00000 2.63444 R22 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 R23 2.63967 0.00001 0.00002 0.00002 0.00004 2.63971 R24 2.05365 0.00000 0.00000 0.00000 0.00000 2.05365 R25 2.63451 0.00000 -0.00001 -0.00001 -0.00002 2.63450 R26 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R27 2.05494 0.00000 0.00000 0.00001 0.00001 2.05495 R28 1.83446 0.00001 0.00001 0.00001 0.00002 1.83448 A1 1.98278 -0.00001 -0.00002 -0.00005 -0.00007 1.98272 A2 1.94151 0.00002 0.00003 0.00007 0.00011 1.94161 A3 1.87591 0.00000 -0.00002 -0.00003 -0.00005 1.87586 A4 1.96164 -0.00001 -0.00002 0.00000 -0.00002 1.96162 A5 1.88109 0.00000 0.00001 -0.00004 -0.00003 1.88106 A6 1.80930 0.00000 0.00002 0.00005 0.00007 1.80937 A7 1.92219 0.00000 0.00005 -0.00002 0.00002 1.92222 A8 1.94916 0.00000 0.00004 -0.00001 0.00003 1.94919 A9 1.86524 -0.00001 -0.00005 -0.00002 -0.00007 1.86517 A10 1.96675 -0.00001 0.00001 -0.00005 -0.00004 1.96672 A11 1.87904 0.00000 -0.00003 0.00005 0.00003 1.87906 A12 1.87662 0.00000 -0.00004 0.00007 0.00003 1.87664 A13 2.00189 0.00000 -0.00001 0.00000 -0.00001 2.00188 A14 1.88920 0.00000 0.00001 0.00000 0.00001 1.88921 A15 1.89955 0.00000 0.00003 0.00003 0.00006 1.89961 A16 1.89903 0.00000 -0.00001 -0.00001 -0.00002 1.89901 A17 1.91995 0.00000 0.00000 -0.00001 -0.00002 1.91993 A18 1.84776 0.00000 -0.00002 -0.00002 -0.00003 1.84773 A19 1.93237 0.00000 0.00000 -0.00002 -0.00001 1.93236 A20 1.95689 0.00000 0.00002 0.00002 0.00003 1.95692 A21 1.94321 0.00000 -0.00001 0.00000 -0.00001 1.94320 A22 1.87259 0.00000 -0.00001 -0.00001 -0.00002 1.87257 A23 1.87692 0.00000 0.00000 0.00000 0.00000 1.87692 A24 1.87826 0.00000 0.00000 0.00001 0.00001 1.87827 A25 1.94143 0.00000 0.00001 -0.00001 0.00000 1.94143 A26 1.94628 0.00000 0.00002 0.00000 0.00002 1.94630 A27 1.94337 0.00001 0.00000 0.00006 0.00006 1.94343 A28 1.86261 0.00000 -0.00003 -0.00001 -0.00005 1.86256 A29 1.87632 0.00000 0.00001 -0.00001 0.00001 1.87633 A30 1.89030 -0.00001 -0.00001 -0.00003 -0.00004 1.89025 A31 2.11414 -0.00001 0.00001 0.00000 0.00001 2.11415 A32 2.10514 0.00000 -0.00001 -0.00002 -0.00003 2.10511 A33 2.06354 0.00001 0.00001 0.00002 0.00003 2.06357 A34 2.11063 0.00000 0.00000 -0.00001 -0.00001 2.11062 A35 2.07975 0.00000 0.00000 0.00003 0.00003 2.07978 A36 2.09246 0.00000 0.00000 -0.00002 -0.00002 2.09245 A37 2.09944 0.00000 0.00000 -0.00001 -0.00001 2.09944 A38 2.08738 0.00000 -0.00001 -0.00002 -0.00003 2.08735 A39 2.09634 0.00000 0.00001 0.00002 0.00004 2.09637 A40 2.08299 0.00000 0.00000 0.00001 0.00001 2.08300 A41 2.10103 0.00000 0.00001 0.00002 0.00003 2.10106 A42 2.09913 -0.00001 -0.00001 -0.00003 -0.00004 2.09909 A43 2.09819 0.00000 0.00000 -0.00001 -0.00001 2.09818 A44 2.09622 0.00000 -0.00001 -0.00002 -0.00003 2.09619 A45 2.08878 0.00000 0.00001 0.00002 0.00004 2.08881 A46 2.11139 0.00000 0.00000 -0.00001 -0.00001 2.11138 A47 2.09336 -0.00001 -0.00001 -0.00005 -0.00006 2.09330 A48 2.07840 0.00001 0.00001 0.00005 0.00006 2.07846 A49 1.87500 0.00001 0.00000 0.00007 0.00008 1.87508 D1 2.93861 0.00000 -0.00008 -0.00005 -0.00013 2.93848 D2 -1.14544 0.00000 0.00001 -0.00015 -0.00014 -1.14559 D3 0.90235 0.00000 -0.00005 -0.00009 -0.00014 0.90222 D4 -1.11024 -0.00001 -0.00010 -0.00002 -0.00012 -1.11037 D5 1.08889 -0.00001 -0.00001 -0.00012 -0.00013 1.08875 D6 3.13668 -0.00001 -0.00006 -0.00006 -0.00013 3.13655 D7 0.85918 0.00001 -0.00007 0.00005 -0.00002 0.85916 D8 3.05831 0.00000 0.00002 -0.00004 -0.00002 3.05828 D9 -1.17708 0.00000 -0.00003 0.00001 -0.00002 -1.17710 D10 2.21769 0.00000 -0.00023 -0.00057 -0.00081 2.21688 D11 -0.95366 0.00001 -0.00004 -0.00052 -0.00056 -0.95422 D12 -0.00622 -0.00001 -0.00024 -0.00064 -0.00088 -0.00710 D13 3.10561 0.00000 -0.00005 -0.00058 -0.00063 3.10498 D14 -1.98902 0.00000 -0.00027 -0.00067 -0.00094 -1.98996 D15 1.12281 0.00000 -0.00008 -0.00062 -0.00069 1.12212 D16 -1.05347 0.00000 0.00006 0.00045 0.00051 -1.05296 D17 1.19221 0.00000 0.00004 0.00045 0.00049 1.19270 D18 -3.06453 0.00000 0.00006 0.00043 0.00048 -3.06405 D19 -3.03912 0.00000 0.00022 0.00002 0.00025 -3.03887 D20 -0.91534 0.00000 0.00021 0.00002 0.00023 -0.91512 D21 1.08520 0.00000 0.00021 0.00001 0.00022 1.08543 D22 1.05492 0.00000 0.00012 0.00010 0.00022 1.05513 D23 -3.10450 0.00000 0.00011 0.00009 0.00020 -3.10430 D24 -1.10395 0.00000 0.00011 0.00009 0.00020 -1.10376 D25 -1.01148 0.00000 0.00018 0.00001 0.00019 -1.01130 D26 1.11229 0.00000 0.00016 0.00001 0.00017 1.11246 D27 3.11283 0.00000 0.00017 0.00000 0.00017 3.11300 D28 2.99301 0.00000 0.00013 -0.00027 -0.00014 2.99287 D29 -1.21308 0.00000 0.00011 -0.00030 -0.00019 -1.21327 D30 0.90052 0.00000 0.00011 -0.00030 -0.00019 0.90033 D31 -1.11573 0.00000 0.00024 -0.00036 -0.00011 -1.11584 D32 0.96136 0.00000 0.00022 -0.00038 -0.00016 0.96120 D33 3.07496 0.00000 0.00022 -0.00038 -0.00016 3.07480 D34 0.95209 0.00000 0.00019 -0.00028 -0.00009 0.95200 D35 3.02918 0.00000 0.00017 -0.00030 -0.00013 3.02904 D36 -1.14041 0.00000 0.00016 -0.00030 -0.00014 -1.14054 D37 3.05810 0.00000 0.00002 0.00001 0.00004 3.05814 D38 -1.13441 0.00000 0.00003 0.00000 0.00002 -1.13439 D39 0.97102 0.00000 0.00003 0.00003 0.00005 0.97108 D40 0.93970 0.00000 0.00003 0.00001 0.00004 0.93974 D41 3.03037 0.00000 0.00003 0.00000 0.00002 3.03040 D42 -1.14738 0.00000 0.00003 0.00003 0.00005 -1.14732 D43 -1.07713 0.00000 0.00006 0.00004 0.00010 -1.07703 D44 1.01354 0.00000 0.00006 0.00002 0.00008 1.01362 D45 3.11898 0.00000 0.00006 0.00005 0.00011 3.11909 D46 3.13310 0.00000 0.00005 0.00009 0.00014 3.13323 D47 0.01984 0.00000 0.00005 0.00002 0.00007 0.01991 D48 0.02057 0.00000 -0.00014 0.00004 -0.00010 0.02047 D49 -3.09269 0.00000 -0.00013 -0.00003 -0.00017 -3.09285 D50 -3.12908 0.00000 -0.00008 -0.00007 -0.00014 -3.12923 D51 0.00227 0.00000 -0.00007 -0.00012 -0.00020 0.00208 D52 -0.01640 0.00000 0.00011 -0.00001 0.00009 -0.01631 D53 3.11495 0.00000 0.00011 -0.00007 0.00004 3.11499 D54 -0.00942 0.00000 0.00007 -0.00002 0.00004 -0.00937 D55 3.14030 0.00000 0.00005 -0.00007 -0.00002 3.14028 D56 3.10364 0.00000 0.00006 0.00005 0.00011 3.10375 D57 -0.02983 0.00000 0.00004 0.00000 0.00005 -0.02978 D58 -0.00640 0.00000 0.00004 -0.00001 0.00003 -0.00637 D59 -3.13909 0.00000 -0.00004 0.00001 -0.00002 -3.13911 D60 3.12703 0.00000 0.00005 0.00003 0.00009 3.12712 D61 -0.00566 0.00000 -0.00002 0.00006 0.00004 -0.00562 D62 0.01054 0.00000 -0.00007 0.00003 -0.00003 0.01050 D63 -3.12880 0.00000 -0.00006 0.00006 -0.00001 -3.12881 D64 -3.13995 0.00000 0.00001 0.00001 0.00001 -3.13993 D65 0.00390 0.00000 0.00001 0.00003 0.00004 0.00394 D66 0.00101 0.00000 -0.00001 -0.00002 -0.00003 0.00099 D67 -3.13043 0.00000 -0.00001 0.00003 0.00003 -3.13040 D68 3.14036 0.00000 -0.00001 -0.00004 -0.00005 3.14031 D69 0.00892 0.00000 -0.00001 0.00001 0.00000 0.00892 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001781 0.001800 YES RMS Displacement 0.000502 0.001200 YES Predicted change in Energy=-1.232821D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5545 -DE/DX = 0.0 ! ! R2 R(1,15) 1.5306 -DE/DX = 0.0 ! ! R3 R(1,26) 1.4273 -DE/DX = 0.0 ! ! R4 R(1,28) 1.0979 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5417 -DE/DX = 0.0 ! ! R6 R(2,10) 1.538 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0992 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5327 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0992 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0971 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0959 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0956 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0976 -DE/DX = 0.0 ! ! R14 R(10,11) 1.094 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0986 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0955 -DE/DX = 0.0 ! ! R17 R(15,16) 1.3994 -DE/DX = 0.0 ! ! R18 R(15,20) 1.4036 -DE/DX = 0.0 ! ! R19 R(16,17) 1.3971 -DE/DX = 0.0 ! ! R20 R(16,25) 1.0851 -DE/DX = 0.0 ! ! R21 R(17,18) 1.3941 -DE/DX = 0.0 ! ! R22 R(17,24) 1.0871 -DE/DX = 0.0 ! ! R23 R(18,19) 1.3969 -DE/DX = 0.0 ! ! R24 R(18,23) 1.0867 -DE/DX = 0.0 ! ! R25 R(19,20) 1.3941 -DE/DX = 0.0 ! ! R26 R(19,22) 1.0871 -DE/DX = 0.0 ! ! R27 R(20,21) 1.0874 -DE/DX = 0.0 ! ! R28 R(26,27) 0.9708 -DE/DX = 0.0 ! ! A1 A(2,1,15) 113.6052 -DE/DX = 0.0 ! ! A2 A(2,1,26) 111.2402 -DE/DX = 0.0 ! ! A3 A(2,1,28) 107.4817 -DE/DX = 0.0 ! ! A4 A(15,1,26) 112.3935 -DE/DX = 0.0 ! ! A5 A(15,1,28) 107.7786 -DE/DX = 0.0 ! ! A6 A(26,1,28) 103.665 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.1334 -DE/DX = 0.0 ! ! A8 A(1,2,10) 111.6789 -DE/DX = 0.0 ! ! A9 A(1,2,14) 106.8705 -DE/DX = 0.0 ! ! A10 A(3,2,10) 112.6867 -DE/DX = 0.0 ! ! A11 A(3,2,14) 107.6608 -DE/DX = 0.0 ! ! A12 A(10,2,14) 107.5222 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.6998 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.2431 -DE/DX = 0.0 ! ! A15 A(2,3,9) 108.836 -DE/DX = 0.0 ! ! A16 A(4,3,8) 108.8066 -DE/DX = 0.0 ! ! A17 A(4,3,9) 110.0049 -DE/DX = 0.0 ! ! A18 A(8,3,9) 105.8689 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.7168 -DE/DX = 0.0 ! ! A20 A(3,4,6) 112.1215 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.3376 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.2916 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.5395 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6167 -DE/DX = 0.0 ! ! A25 A(2,10,11) 111.2358 -DE/DX = 0.0 ! ! A26 A(2,10,12) 111.5136 -DE/DX = 0.0 ! ! A27 A(2,10,13) 111.3471 -DE/DX = 0.0 ! ! A28 A(11,10,12) 106.7197 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.5053 -DE/DX = 0.0 ! ! A30 A(12,10,13) 108.306 -DE/DX = 0.0 ! ! A31 A(1,15,16) 121.1313 -DE/DX = 0.0 ! ! A32 A(1,15,20) 120.6155 -DE/DX = 0.0 ! ! A33 A(16,15,20) 118.2321 -DE/DX = 0.0 ! ! A34 A(15,16,17) 120.9301 -DE/DX = 0.0 ! ! A35 A(15,16,25) 119.1606 -DE/DX = 0.0 ! ! A36 A(17,16,25) 119.8894 -DE/DX = 0.0 ! ! A37 A(16,17,18) 120.2893 -DE/DX = 0.0 ! ! A38 A(16,17,24) 119.5978 -DE/DX = 0.0 ! ! A39 A(18,17,24) 120.1113 -DE/DX = 0.0 ! ! A40 A(17,18,19) 119.3464 -DE/DX = 0.0 ! ! A41 A(17,18,23) 120.3804 -DE/DX = 0.0 ! ! A42 A(19,18,23) 120.2712 -DE/DX = 0.0 ! ! A43 A(18,19,20) 120.2174 -DE/DX = 0.0 ! ! A44 A(18,19,22) 120.1045 -DE/DX = 0.0 ! ! A45 A(20,19,22) 119.678 -DE/DX = 0.0 ! ! A46 A(15,20,19) 120.9737 -DE/DX = 0.0 ! ! A47 A(15,20,21) 119.9404 -DE/DX = 0.0 ! ! A48 A(19,20,21) 119.0834 -DE/DX = 0.0 ! ! A49 A(1,26,27) 107.4295 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 168.37 -DE/DX = 0.0 ! ! D2 D(15,1,2,10) -65.6291 -DE/DX = 0.0 ! ! D3 D(15,1,2,14) 51.7009 -DE/DX = 0.0 ! ! D4 D(26,1,2,3) -63.6123 -DE/DX = 0.0 ! ! D5 D(26,1,2,10) 62.3886 -DE/DX = 0.0 ! ! D6 D(26,1,2,14) 179.7186 -DE/DX = 0.0 ! ! D7 D(28,1,2,3) 49.2272 -DE/DX = 0.0 ! ! D8 D(28,1,2,10) 175.228 -DE/DX = 0.0 ! ! D9 D(28,1,2,14) -67.4419 -DE/DX = 0.0 ! ! D10 D(2,1,15,16) 127.0642 -DE/DX = 0.0 ! ! D11 D(2,1,15,20) -54.6408 -DE/DX = 0.0 ! ! D12 D(26,1,15,16) -0.3565 -DE/DX = 0.0 ! ! D13 D(26,1,15,20) 177.9384 -DE/DX = 0.0 ! ! D14 D(28,1,15,16) -113.9627 -DE/DX = 0.0 ! ! D15 D(28,1,15,20) 64.3322 -DE/DX = 0.0 ! ! D16 D(2,1,26,27) -60.3591 -DE/DX = 0.0 ! ! D17 D(15,1,26,27) 68.3089 -DE/DX = 0.0 ! ! D18 D(28,1,26,27) -175.5846 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -174.1285 -DE/DX = 0.0 ! ! D20 D(1,2,3,8) -52.4452 -DE/DX = 0.0 ! ! D21 D(1,2,3,9) 62.1775 -DE/DX = 0.0 ! ! D22 D(10,2,3,4) 60.4422 -DE/DX = 0.0 ! ! D23 D(10,2,3,8) -177.8745 -DE/DX = 0.0 ! ! D24 D(10,2,3,9) -63.2518 -DE/DX = 0.0 ! ! D25 D(14,2,3,4) -57.9538 -DE/DX = 0.0 ! ! D26 D(14,2,3,8) 63.7295 -DE/DX = 0.0 ! ! D27 D(14,2,3,9) 178.3522 -DE/DX = 0.0 ! ! D28 D(1,2,10,11) 171.4871 -DE/DX = 0.0 ! ! D29 D(1,2,10,12) -69.5045 -DE/DX = 0.0 ! ! D30 D(1,2,10,13) 51.596 -DE/DX = 0.0 ! ! D31 D(3,2,10,11) -63.9265 -DE/DX = 0.0 ! ! D32 D(3,2,10,12) 55.0819 -DE/DX = 0.0 ! ! D33 D(3,2,10,13) 176.1824 -DE/DX = 0.0 ! ! D34 D(14,2,10,11) 54.5506 -DE/DX = 0.0 ! ! D35 D(14,2,10,12) 173.559 -DE/DX = 0.0 ! ! D36 D(14,2,10,13) -65.3404 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) 175.2163 -DE/DX = 0.0 ! ! D38 D(2,3,4,6) -64.997 -DE/DX = 0.0 ! ! D39 D(2,3,4,7) 55.6356 -DE/DX = 0.0 ! ! D40 D(8,3,4,5) 53.8408 -DE/DX = 0.0 ! ! D41 D(8,3,4,6) 173.6275 -DE/DX = 0.0 ! ! D42 D(8,3,4,7) -65.7399 -DE/DX = 0.0 ! ! D43 D(9,3,4,5) -61.7151 -DE/DX = 0.0 ! ! D44 D(9,3,4,6) 58.0716 -DE/DX = 0.0 ! ! D45 D(9,3,4,7) 178.7042 -DE/DX = 0.0 ! ! D46 D(1,15,16,17) 179.5133 -DE/DX = 0.0 ! ! D47 D(1,15,16,25) 1.1365 -DE/DX = 0.0 ! ! D48 D(20,15,16,17) 1.1787 -DE/DX = 0.0 ! ! D49 D(20,15,16,25) -177.198 -DE/DX = 0.0 ! ! D50 D(1,15,20,19) -179.2832 -DE/DX = 0.0 ! ! D51 D(1,15,20,21) 0.1302 -DE/DX = 0.0 ! ! D52 D(16,15,20,19) -0.9397 -DE/DX = 0.0 ! ! D53 D(16,15,20,21) 178.4737 -DE/DX = 0.0 ! ! D54 D(15,16,17,18) -0.5395 -DE/DX = 0.0 ! ! D55 D(15,16,17,24) 179.9259 -DE/DX = 0.0 ! ! D56 D(25,16,17,18) 177.8255 -DE/DX = 0.0 ! ! D57 D(25,16,17,24) -1.709 -DE/DX = 0.0 ! ! D58 D(16,17,18,19) -0.3666 -DE/DX = 0.0 ! ! D59 D(16,17,18,23) -179.8565 -DE/DX = 0.0 ! ! D60 D(24,17,18,19) 179.1655 -DE/DX = 0.0 ! ! D61 D(24,17,18,23) -0.3243 -DE/DX = 0.0 ! ! D62 D(17,18,19,20) 0.6037 -DE/DX = 0.0 ! ! D63 D(17,18,19,22) -179.2672 -DE/DX = 0.0 ! ! D64 D(23,18,19,20) -179.9058 -DE/DX = 0.0 ! ! D65 D(23,18,19,22) 0.2232 -DE/DX = 0.0 ! ! D66 D(18,19,20,15) 0.058 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -179.3603 -DE/DX = 0.0 ! ! D68 D(22,19,20,15) 179.9295 -DE/DX = 0.0 ! ! D69 D(22,19,20,21) 0.5111 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.132087 -0.171120 0.132893 2 6 0 -0.041244 0.230299 1.631886 3 6 0 1.347957 -0.130590 2.194642 4 6 0 1.505150 0.090747 3.703125 5 1 0 2.483251 -0.264241 4.047205 6 1 0 1.428845 1.149353 3.974952 7 1 0 0.737984 -0.453590 4.268735 8 1 0 1.546550 -1.187879 1.969042 9 1 0 2.110054 0.440634 1.650060 10 6 0 -0.402233 1.709821 1.846729 11 1 0 -0.482549 1.947510 2.911542 12 1 0 0.365872 2.376401 1.431147 13 1 0 -1.361956 1.957900 1.380430 14 1 0 -0.785951 -0.373482 2.169500 15 6 0 -1.553253 -0.112082 -0.432372 16 6 0 -1.839832 0.611650 -1.595259 17 6 0 -3.136645 0.654423 -2.113157 18 6 0 -4.169267 -0.036914 -1.481311 19 6 0 -3.892718 -0.778530 -0.330344 20 6 0 -2.598516 -0.815105 0.186655 21 1 0 -2.401737 -1.406782 1.077549 22 1 0 -4.686218 -1.331962 0.165458 23 1 0 -5.178112 -0.006557 -1.884204 24 1 0 -3.335205 1.224438 -3.017313 25 1 0 -1.034161 1.123061 -2.111766 26 8 0 0.798645 0.567808 -0.657603 27 1 0 0.578383 1.508464 -0.562654 28 1 0 0.220042 -1.207460 0.047065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554468 0.000000 3 C 2.538303 1.541692 0.000000 4 C 3.936454 2.588598 1.532716 0.000000 5 H 4.708555 3.528655 2.176865 1.095941 0.000000 6 H 4.352191 2.914751 2.194151 1.095608 1.765004 7 H 4.235800 2.833350 2.185923 1.097616 1.769430 8 H 2.687575 2.155457 1.099179 2.154911 2.459528 9 H 2.775470 2.161632 1.097114 2.168733 2.526347 10 C 2.558936 1.538004 2.563459 3.115400 4.130984 11 H 3.511738 2.186568 2.860629 2.832864 3.870082 12 H 2.902290 2.193580 2.798646 3.418194 4.277854 13 H 2.757110 2.189089 3.516868 4.135392 5.180271 14 H 2.148547 1.099167 2.147834 2.795829 3.771656 15 C 1.530596 2.581580 3.913894 5.147553 6.031842 16 C 2.552574 3.714137 5.007621 6.287536 7.161957 17 C 3.841046 4.877164 6.267777 7.462782 8.389113 18 C 4.349999 5.177255 6.630322 7.687242 8.652870 19 C 3.837432 4.438686 5.853209 6.794225 7.751155 20 C 2.549682 3.117884 4.480538 5.479617 6.405595 21 H 2.751463 2.925620 4.115431 4.939637 5.829868 22 H 4.699865 5.115355 6.478592 7.271329 8.222486 23 H 5.436740 6.229479 7.696879 8.711700 9.692497 24 H 4.704397 5.783904 7.136707 8.359341 9.272432 25 H 2.743563 3.974650 5.078511 6.428587 7.227013 26 O 1.427291 2.461928 2.987441 4.443274 5.066105 27 H 1.951809 2.614125 3.298701 4.589737 5.293562 28 H 1.097890 2.155709 2.654040 4.087006 4.691790 6 7 8 9 10 6 H 0.000000 7 H 1.770034 0.000000 8 H 3.082236 2.545889 0.000000 9 H 2.524173 3.088636 1.752524 0.000000 10 C 2.862918 3.441883 3.494193 2.821542 0.000000 11 H 2.328373 3.016116 3.851780 3.253245 1.093971 12 H 3.017698 4.024825 3.793076 2.614821 1.098645 13 H 3.895363 4.308983 4.324557 3.798637 1.095466 14 H 3.237901 2.595301 2.478707 3.052777 2.142796 15 C 5.468878 5.240878 4.066068 4.249922 3.136635 16 C 6.480788 6.493558 5.235468 5.114972 3.888438 17 C 7.625858 7.547780 6.480026 6.460290 4.926619 18 C 7.906762 7.570850 6.774970 7.033022 5.321417 19 C 7.111352 6.534564 5.919491 6.437517 4.807809 20 C 5.867701 5.284535 4.527409 5.088130 3.735607 21 H 5.440784 4.577128 4.053597 4.908867 3.781914 22 H 7.619918 6.857871 6.490075 7.178820 5.516489 23 H 8.906049 8.547438 7.839905 8.112235 6.298797 24 H 8.461298 8.514291 7.383396 7.214538 5.700599 25 H 6.566218 6.807138 5.352897 4.950063 4.051334 26 O 4.711253 5.031475 3.246700 2.657306 3.002995 27 H 4.630563 5.217035 3.823231 2.895234 2.609076 28 H 4.737517 4.319617 2.335381 2.976231 3.483755 11 12 13 14 15 11 H 0.000000 12 H 1.759356 0.000000 13 H 1.765720 1.778511 0.000000 14 H 2.455541 3.071435 2.527796 0.000000 15 C 4.070637 3.653531 2.758201 2.725219 0.000000 16 C 4.892647 4.139880 3.300830 4.031694 1.399365 17 C 5.827855 5.272089 4.129616 4.992344 2.433043 18 C 6.068524 5.905420 4.477705 4.988840 2.819477 19 C 5.437865 5.584982 4.101165 4.008152 2.434678 20 C 4.419770 4.530129 3.262474 2.722516 1.403571 21 H 4.277627 4.700762 3.534681 2.206996 2.162414 22 H 5.997229 6.393554 4.832191 4.488536 3.414817 23 H 6.990413 6.885187 5.392586 5.988174 3.906220 24 H 6.619048 5.900321 4.875636 5.996255 3.412266 25 H 5.120314 4.010385 3.605530 4.542079 2.148348 26 O 4.035323 2.796637 3.279349 3.374830 2.458537 27 H 3.659013 2.184884 2.782532 3.587171 2.680861 28 H 4.318877 3.844608 3.781545 2.492443 2.138759 16 17 18 19 20 16 C 0.000000 17 C 1.397058 0.000000 18 C 2.420720 1.394089 0.000000 19 C 2.783334 2.409029 1.396853 0.000000 20 C 2.405504 2.781767 2.419701 1.394125 0.000000 21 H 3.396131 3.869012 3.398303 2.144734 1.087426 22 H 3.870358 3.396909 2.157832 1.087083 2.150835 23 H 3.407313 2.157986 1.086744 2.159320 3.405367 24 H 2.152647 1.087126 2.155451 3.397426 3.868832 25 H 1.085093 2.154081 3.401750 3.867927 3.389164 26 O 2.800479 4.196742 5.071916 4.891687 3.763764 27 H 2.778185 4.115201 5.076643 5.027430 4.006635 28 H 3.201479 4.404601 4.792926 4.152253 2.849157 21 22 23 24 25 21 H 0.000000 22 H 2.460967 0.000000 23 H 4.294283 2.489935 0.000000 24 H 4.956064 4.300053 2.489094 0.000000 25 H 4.294427 4.954837 4.301181 2.474893 0.000000 26 O 4.141522 5.862617 6.128301 4.805009 2.404594 27 H 4.479960 6.026126 6.097460 4.628411 2.269048 28 H 2.824066 4.909267 5.857648 5.286239 3.415392 26 27 28 26 O 0.000000 27 H 0.970755 0.000000 28 H 1.995724 2.806495 0.000000 Stoichiometry C11H16O Framework group C1[X(C11H16O)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.495194 0.563503 -0.667186 2 6 0 1.564125 -0.290218 0.070999 3 6 0 2.961825 -0.016897 -0.519379 4 6 0 4.077461 -0.908912 0.036394 5 1 0 5.022108 -0.718927 -0.485752 6 1 0 4.253857 -0.732516 1.103224 7 1 0 3.838181 -1.972730 -0.089295 8 1 0 2.908069 -0.153943 -1.608655 9 1 0 3.212444 1.039542 -0.361944 10 6 0 1.510722 -0.075537 1.593010 11 1 0 2.158080 -0.785404 2.116259 12 1 0 1.855211 0.930155 1.870374 13 1 0 0.494439 -0.209822 1.979250 14 1 0 1.320355 -1.344255 -0.123291 15 6 0 -0.944413 0.155177 -0.345433 16 6 0 -1.881645 1.095726 0.096366 17 6 0 -3.197245 0.720274 0.379213 18 6 0 -3.601664 -0.603575 0.213821 19 6 0 -2.680749 -1.548534 -0.244617 20 6 0 -1.367377 -1.171550 -0.521241 21 1 0 -0.668550 -1.920008 -0.887227 22 1 0 -2.985996 -2.581790 -0.389381 23 1 0 -4.625280 -0.896797 0.431180 24 1 0 -3.907235 1.468630 0.722315 25 1 0 -1.582968 2.134373 0.193481 26 8 0 0.721579 1.958876 -0.470095 27 1 0 0.667419 2.130343 0.483861 28 1 0 0.649820 0.425396 -1.745323 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0183045 0.4949970 0.4478721 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14608 -10.23689 -10.19196 -10.18989 -10.18844 Alpha occ. eigenvalues -- -10.18739 -10.18708 -10.18632 -10.18389 -10.17767 Alpha occ. eigenvalues -- -10.17718 -10.17329 -1.02011 -0.85026 -0.80500 Alpha occ. eigenvalues -- -0.75604 -0.74020 -0.72126 -0.68021 -0.62975 Alpha occ. eigenvalues -- -0.60107 -0.58124 -0.56237 -0.51951 -0.48584 Alpha occ. eigenvalues -- -0.46859 -0.45635 -0.44859 -0.43441 -0.42767 Alpha occ. eigenvalues -- -0.41724 -0.41258 -0.38777 -0.38021 -0.36629 Alpha occ. eigenvalues -- -0.36205 -0.35584 -0.34002 -0.33789 -0.32819 Alpha occ. eigenvalues -- -0.32213 -0.31211 -0.26858 -0.24704 -0.23947 Alpha virt. eigenvalues -- -0.00099 0.00373 0.06934 0.09155 0.10094 Alpha virt. eigenvalues -- 0.12413 0.13051 0.14837 0.14999 0.15450 Alpha virt. eigenvalues -- 0.16104 0.16633 0.16893 0.17364 0.17961 Alpha virt. eigenvalues -- 0.19101 0.20065 0.21362 0.21770 0.22304 Alpha virt. eigenvalues -- 0.24205 0.26192 0.26881 0.27670 0.29050 Alpha virt. eigenvalues -- 0.30835 0.33265 0.34922 0.36855 0.47901 Alpha virt. eigenvalues -- 0.49940 0.50532 0.51941 0.53525 0.54714 Alpha virt. eigenvalues -- 0.55290 0.56443 0.57037 0.57899 0.59756 Alpha virt. eigenvalues -- 0.59907 0.60576 0.61152 0.62101 0.62302 Alpha virt. eigenvalues -- 0.62903 0.64993 0.65821 0.67321 0.69125 Alpha virt. eigenvalues -- 0.70678 0.71451 0.73259 0.76626 0.79685 Alpha virt. eigenvalues -- 0.81584 0.82800 0.83982 0.84640 0.84680 Alpha virt. eigenvalues -- 0.85436 0.85839 0.88094 0.89073 0.90258 Alpha virt. eigenvalues -- 0.91040 0.91717 0.91956 0.92633 0.93257 Alpha virt. eigenvalues -- 0.94937 0.96886 0.97888 0.98083 0.99587 Alpha virt. eigenvalues -- 1.02570 1.03433 1.03789 1.05888 1.09729 Alpha virt. eigenvalues -- 1.11874 1.15359 1.17420 1.17717 1.20229 Alpha virt. eigenvalues -- 1.23331 1.25976 1.30160 1.32930 1.37032 Alpha virt. eigenvalues -- 1.41726 1.43864 1.45104 1.47136 1.48353 Alpha virt. eigenvalues -- 1.49698 1.49833 1.52037 1.57394 1.60613 Alpha virt. eigenvalues -- 1.66603 1.68530 1.71868 1.73287 1.76182 Alpha virt. eigenvalues -- 1.77397 1.83317 1.83895 1.86840 1.88092 Alpha virt. eigenvalues -- 1.89427 1.90485 1.91837 1.93578 1.96922 Alpha virt. eigenvalues -- 1.97389 1.98838 2.02965 2.06075 2.06521 Alpha virt. eigenvalues -- 2.09774 2.11068 2.14008 2.14968 2.15161 Alpha virt. eigenvalues -- 2.17154 2.20562 2.22377 2.26399 2.28623 Alpha virt. eigenvalues -- 2.29653 2.31084 2.31808 2.33131 2.35842 Alpha virt. eigenvalues -- 2.37079 2.39689 2.47676 2.48453 2.53608 Alpha virt. eigenvalues -- 2.58496 2.59538 2.61248 2.64589 2.66028 Alpha virt. eigenvalues -- 2.71521 2.72988 2.74871 2.75437 2.77106 Alpha virt. eigenvalues -- 2.83353 2.92591 2.95287 3.09203 3.41297 Alpha virt. eigenvalues -- 3.88104 4.09538 4.11968 4.13501 4.16774 Alpha virt. eigenvalues -- 4.25416 4.33059 4.35630 4.41848 4.47986 Alpha virt. eigenvalues -- 4.61601 4.71228 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928714 0.333354 -0.034810 0.003278 -0.000088 0.000041 2 C 0.333354 5.042427 0.370349 -0.039317 0.003976 -0.005813 3 C -0.034810 0.370349 5.006609 0.364156 -0.027807 -0.032130 4 C 0.003278 -0.039317 0.364156 5.080076 0.373617 0.377153 5 H -0.000088 0.003976 -0.027807 0.373617 0.573421 -0.031087 6 H 0.000041 -0.005813 -0.032130 0.377153 -0.031087 0.574187 7 H -0.000003 -0.004264 -0.035526 0.374837 -0.031305 -0.033332 8 H -0.004094 -0.040076 0.372637 -0.039356 -0.003895 0.005079 9 H -0.007236 -0.035346 0.370194 -0.038022 -0.001857 -0.004446 10 C -0.038156 0.357111 -0.052407 -0.003601 0.000083 0.002786 11 H 0.004509 -0.026837 -0.004207 0.002089 -0.000063 0.002097 12 H -0.006017 -0.036238 -0.005481 -0.000368 -0.000026 0.000420 13 H -0.006335 -0.031211 0.005024 0.000059 0.000000 -0.000081 14 H -0.035388 0.351510 -0.044265 -0.004407 -0.000025 -0.000240 15 C 0.320730 -0.044065 0.005143 -0.000087 0.000001 0.000002 16 C -0.049041 0.002924 -0.000115 0.000000 0.000000 0.000000 17 C 0.005985 -0.000083 0.000001 0.000000 0.000000 0.000000 18 C 0.000363 0.000008 0.000000 0.000000 0.000000 0.000000 19 C 0.004632 0.000127 0.000000 0.000000 0.000000 0.000000 20 C -0.054560 -0.003720 0.000222 -0.000010 0.000000 0.000000 21 H -0.007477 0.001236 -0.000243 0.000004 0.000000 0.000000 22 H -0.000147 0.000003 0.000000 0.000000 0.000000 0.000000 23 H 0.000008 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.000164 0.000001 0.000000 0.000000 0.000000 0.000000 25 H -0.015070 0.000906 -0.000006 0.000000 0.000000 0.000000 26 O 0.252543 -0.047415 -0.003646 0.000185 0.000002 0.000000 27 H -0.031829 -0.013376 -0.000254 -0.000030 0.000000 -0.000005 28 H 0.374459 -0.052240 -0.007372 0.000020 -0.000009 0.000003 7 8 9 10 11 12 1 C -0.000003 -0.004094 -0.007236 -0.038156 0.004509 -0.006017 2 C -0.004264 -0.040076 -0.035346 0.357111 -0.026837 -0.036238 3 C -0.035526 0.372637 0.370194 -0.052407 -0.004207 -0.005481 4 C 0.374837 -0.039356 -0.038022 -0.003601 0.002089 -0.000368 5 H -0.031305 -0.003895 -0.001857 0.000083 -0.000063 -0.000026 6 H -0.033332 0.005079 -0.004446 0.002786 0.002097 0.000420 7 H 0.583679 -0.003655 0.004977 -0.000714 0.000525 0.000103 8 H -0.003655 0.611540 -0.035746 0.005730 -0.000022 0.000011 9 H 0.004977 -0.035746 0.587894 -0.008055 -0.000109 0.005795 10 C -0.000714 0.005730 -0.008055 5.160316 0.374666 0.363735 11 H 0.000525 -0.000022 -0.000109 0.374666 0.554189 -0.030848 12 H 0.000103 0.000011 0.005795 0.363735 -0.030848 0.593056 13 H -0.000030 -0.000160 -0.000026 0.367487 -0.027726 -0.032259 14 H 0.005557 -0.003793 0.006393 -0.044914 -0.004378 0.006186 15 C -0.000001 0.000144 0.000235 -0.009938 0.000028 0.000122 16 C 0.000000 -0.000003 -0.000009 0.000060 0.000003 -0.000110 17 C 0.000000 0.000000 0.000000 -0.000006 0.000000 -0.000006 18 C 0.000000 0.000000 0.000000 0.000012 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 -0.000058 -0.000002 0.000004 20 C -0.000004 -0.000013 -0.000004 -0.001765 0.000009 0.000061 21 H -0.000002 0.000023 -0.000002 0.000107 0.000006 -0.000001 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 -0.000007 -0.000104 0.000001 -0.000124 26 O -0.000002 -0.000208 0.010643 -0.005654 0.000163 0.003562 27 H 0.000001 0.000051 0.000075 0.009178 -0.000211 0.005607 28 H 0.000002 0.007276 -0.000626 0.005961 -0.000122 -0.000034 13 14 15 16 17 18 1 C -0.006335 -0.035388 0.320730 -0.049041 0.005985 0.000363 2 C -0.031211 0.351510 -0.044065 0.002924 -0.000083 0.000008 3 C 0.005024 -0.044265 0.005143 -0.000115 0.000001 0.000000 4 C 0.000059 -0.004407 -0.000087 0.000000 0.000000 0.000000 5 H 0.000000 -0.000025 0.000001 0.000000 0.000000 0.000000 6 H -0.000081 -0.000240 0.000002 0.000000 0.000000 0.000000 7 H -0.000030 0.005557 -0.000001 0.000000 0.000000 0.000000 8 H -0.000160 -0.003793 0.000144 -0.000003 0.000000 0.000000 9 H -0.000026 0.006393 0.000235 -0.000009 0.000000 0.000000 10 C 0.367487 -0.044914 -0.009938 0.000060 -0.000006 0.000012 11 H -0.027726 -0.004378 0.000028 0.000003 0.000000 0.000000 12 H -0.032259 0.006186 0.000122 -0.000110 -0.000006 0.000000 13 H 0.556073 -0.002320 0.009250 0.001281 -0.000047 -0.000045 14 H -0.002320 0.640120 -0.006249 -0.000434 -0.000005 0.000000 15 C 0.009250 -0.006249 4.808549 0.531858 -0.022176 -0.035373 16 C 0.001281 -0.000434 0.531858 5.007337 0.504586 -0.034594 17 C -0.000047 -0.000005 -0.022176 0.504586 4.884150 0.551427 18 C -0.000045 0.000000 -0.035373 -0.034594 0.551427 4.853759 19 C -0.000118 0.000275 -0.011228 -0.045317 -0.027176 0.548554 20 C 0.002042 0.004125 0.507138 -0.044709 -0.044491 -0.036886 21 H -0.000022 0.004271 -0.051065 0.006327 0.000447 0.004749 22 H -0.000002 -0.000002 0.003471 0.000811 0.004693 -0.043303 23 H 0.000000 0.000000 0.000709 0.004588 -0.043261 0.358737 24 H -0.000002 0.000000 0.003752 -0.040568 0.357475 -0.043878 25 H -0.000017 -0.000046 -0.046878 0.344920 -0.043396 0.004772 26 O -0.000259 0.003591 -0.046608 -0.002445 0.000836 -0.000006 27 H 0.000627 0.000203 -0.003337 0.002883 -0.000129 -0.000008 28 H 0.000146 -0.000390 -0.046145 0.000228 -0.000137 0.000018 19 20 21 22 23 24 1 C 0.004632 -0.054560 -0.007477 -0.000147 0.000008 -0.000164 2 C 0.000127 -0.003720 0.001236 0.000003 0.000000 0.000001 3 C 0.000000 0.000222 -0.000243 0.000000 0.000000 0.000000 4 C 0.000000 -0.000010 0.000004 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 -0.000004 -0.000002 0.000000 0.000000 0.000000 8 H 0.000000 -0.000013 0.000023 0.000000 0.000000 0.000000 9 H 0.000000 -0.000004 -0.000002 0.000000 0.000000 0.000000 10 C -0.000058 -0.001765 0.000107 0.000000 0.000000 0.000000 11 H -0.000002 0.000009 0.000006 0.000000 0.000000 0.000000 12 H 0.000004 0.000061 -0.000001 0.000000 0.000000 0.000000 13 H -0.000118 0.002042 -0.000022 -0.000002 0.000000 -0.000002 14 H 0.000275 0.004125 0.004271 -0.000002 0.000000 0.000000 15 C -0.011228 0.507138 -0.051065 0.003471 0.000709 0.003752 16 C -0.045317 -0.044709 0.006327 0.000811 0.004588 -0.040568 17 C -0.027176 -0.044491 0.000447 0.004693 -0.043261 0.357475 18 C 0.548554 -0.036886 0.004749 -0.043303 0.358737 -0.043878 19 C 4.864154 0.525338 -0.044509 0.357121 -0.043202 0.004619 20 C 0.525338 4.999965 0.354859 -0.040292 0.004774 0.000889 21 H -0.044509 0.354859 0.609934 -0.005683 -0.000184 0.000018 22 H 0.357121 -0.040292 -0.005683 0.600615 -0.005500 -0.000190 23 H -0.043202 0.004774 -0.000184 -0.005500 0.601299 -0.005595 24 H 0.004619 0.000889 0.000018 -0.000190 -0.005595 0.600426 25 H 0.000205 0.007246 -0.000154 0.000018 -0.000172 -0.005258 26 O -0.000063 0.002696 0.000029 0.000000 0.000000 0.000001 27 H 0.000000 0.000170 0.000003 0.000000 0.000000 0.000007 28 H -0.000176 -0.002376 0.001789 0.000002 0.000000 0.000004 25 26 27 28 1 C -0.015070 0.252543 -0.031829 0.374459 2 C 0.000906 -0.047415 -0.013376 -0.052240 3 C -0.000006 -0.003646 -0.000254 -0.007372 4 C 0.000000 0.000185 -0.000030 0.000020 5 H 0.000000 0.000002 0.000000 -0.000009 6 H 0.000000 0.000000 -0.000005 0.000003 7 H 0.000000 -0.000002 0.000001 0.000002 8 H 0.000000 -0.000208 0.000051 0.007276 9 H -0.000007 0.010643 0.000075 -0.000626 10 C -0.000104 -0.005654 0.009178 0.005961 11 H 0.000001 0.000163 -0.000211 -0.000122 12 H -0.000124 0.003562 0.005607 -0.000034 13 H -0.000017 -0.000259 0.000627 0.000146 14 H -0.000046 0.003591 0.000203 -0.000390 15 C -0.046878 -0.046608 -0.003337 -0.046145 16 C 0.344920 -0.002445 0.002883 0.000228 17 C -0.043396 0.000836 -0.000129 -0.000137 18 C 0.004772 -0.000006 -0.000008 0.000018 19 C 0.000205 -0.000063 0.000000 -0.000176 20 C 0.007246 0.002696 0.000170 -0.002376 21 H -0.000154 0.000029 0.000003 0.001789 22 H 0.000018 0.000000 0.000000 0.000002 23 H -0.000172 0.000000 0.000000 0.000000 24 H -0.005258 0.000001 0.000007 0.000004 25 H 0.603355 0.020117 0.000334 0.000125 26 O 0.020117 8.253151 0.229455 -0.042713 27 H 0.000334 0.229455 0.399475 0.008270 28 H 0.000125 -0.042713 0.008270 0.604454 Mulliken charges: 1 1 C 0.061797 2 C -0.083932 3 C -0.246067 4 C -0.450276 5 H 0.145060 6 H 0.145366 7 H 0.139157 8 H 0.128528 9 H 0.145284 10 C -0.481860 11 H 0.156240 12 H 0.132850 13 H 0.158671 14 H 0.124623 15 C 0.132016 16 C -0.190462 17 C -0.128687 18 C -0.128306 19 C -0.133181 20 C -0.180704 21 H 0.125538 22 H 0.128383 23 H 0.127799 24 H 0.128464 25 H 0.129231 26 O -0.627954 27 H 0.392842 28 H 0.149581 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.211379 2 C 0.040691 3 C 0.027745 4 C -0.020693 10 C -0.034100 15 C 0.132016 16 C -0.061231 17 C -0.000223 18 C -0.000507 19 C -0.004799 20 C -0.055166 26 O -0.235112 Electronic spatial extent (au): = 2641.6593 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0059 Y= -1.0043 Z= 1.1086 Tot= 1.4959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.4043 YY= -72.4929 ZZ= -74.7915 XY= -0.6043 XZ= -0.6443 YZ= 4.9244 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1586 YY= 0.0700 ZZ= -2.2286 XY= -0.6043 XZ= -0.6443 YZ= 4.9244 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.4897 YYY= 1.6510 ZZZ= -3.4508 XYY= -8.0919 XXY= 0.8759 XXZ= 7.0521 XZZ= 9.4728 YZZ= 3.2946 YYZ= 7.6484 XYZ= 0.2353 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2648.6321 YYYY= -538.2851 ZZZZ= -300.7671 XXXY= 25.9397 XXXZ= -41.1426 YYYX= 9.6584 YYYZ= 26.8493 ZZZX= -2.4883 ZZZY= -4.7392 XXYY= -533.3523 XXZZ= -523.8098 YYZZ= -144.8441 XXYZ= 8.8656 YYXZ= 6.0018 ZZXY= -1.6893 N-N= 6.960871878984D+02 E-N=-2.561176203400D+03 KE= 4.991330089987D+02 B after Tr= 0.025059 0.102534 -0.011975 Rot= 0.999991 0.002699 0.002123 -0.002402 Ang= 0.48 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,4,B6,3,A5,2,D4,0 H,3,B7,2,A6,1,D5,0 H,3,B8,2,A7,1,D6,0 C,2,B9,1,A8,3,D7,0 H,10,B10,2,A9,1,D8,0 H,10,B11,2,A10,1,D9,0 H,10,B12,2,A11,1,D10,0 H,2,B13,1,A12,3,D11,0 C,1,B14,2,A13,3,D12,0 C,15,B15,1,A14,2,D13,0 C,16,B16,15,A15,1,D14,0 C,17,B17,16,A16,15,D15,0 C,18,B18,17,A17,16,D16,0 C,15,B19,16,A18,17,D17,0 H,20,B20,15,A19,16,D18,0 H,19,B21,20,A20,15,D19,0 H,18,B22,17,A21,16,D20,0 H,17,B23,18,A22,19,D21,0 H,16,B24,17,A23,18,D22,0 O,1,B25,2,A24,3,D23,0 H,26,B26,1,A25,2,D24,0 H,1,B27,2,A26,3,D25,0 Variables: B1=1.55446775 B2=1.54169242 B3=1.53271634 B4=1.09594145 B5=1.09560822 B6=1.09761647 B7=1.09917881 B8=1.09711372 B9=1.53800375 B10=1.09397132 B11=1.09864501 B12=1.09546568 B13=1.09916684 B14=1.53059615 B15=1.39936481 B16=1.39705811 B17=1.39408894 B18=1.39685289 B19=1.40357056 B20=1.0874257 B21=1.08708339 B22=1.08674429 B23=1.08712557 B24=1.08509298 B25=1.42729127 B26=0.97075483 B27=1.09788975 A1=110.13342729 A2=114.69978139 A3=110.71684567 A4=112.1214891 A5=111.33758185 A6=108.24310335 A7=108.83601289 A8=111.67888919 A9=111.23583096 A10=111.51359689 A11=111.34706774 A12=106.87051521 A13=113.6051528 A14=121.13126125 A15=120.93011742 A16=120.28930176 A17=119.34644974 A18=118.23206242 A19=119.94042077 A20=119.67804674 A21=120.38036251 A22=120.11126765 A23=119.8893673 A24=111.24017277 A25=107.42947138 A26=107.48171971 D1=-174.12852411 D2=175.21633477 D3=-64.99696988 D4=55.63562046 D5=-52.44522119 D6=62.17745025 D7=126.00085128 D8=171.48707833 D9=-69.50449215 D10=51.59603325 D11=-116.66911198 D12=168.37000777 D13=127.06423042 D14=179.51326624 D15=-0.53947197 D16=-0.36664537 D17=1.1787405 D18=178.47365894 D19=179.92947051 D20=-179.85652063 D21=179.16554179 D22=177.82553946 D23=-63.61226504 D24=-60.35910397 D25=49.227162 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C11H16O1\BESSELMAN\23-Jun-20 19\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C11H16O (S),(R)-al pha-(1-methylpropyl)-benzenemethanol\\0,1\C,-0.1346430799,-0.174016620 5,0.1274610261\C,-0.0438006895,0.2274029818,1.6264540068\C,1.345400581 3,-0.1334865965,2.1892097728\C,1.5025940687,0.0878509733,3.6976922141\ H,2.4806943396,-0.26713701,4.0417722277\H,1.4262883473,1.1464561369,3. 9695192105\H,0.7354279786,-0.4564858856,4.2633029342\H,1.543993585,-1. 1907753046,1.9636095437\H,2.1074974913,0.4377373631,1.644627365\C,-0.4 047892156,1.7069250249,1.8412965837\H,-0.4851051389,1.9446135992,2.906 1095961\H,0.3633152546,2.3735045545,1.4257149304\H,-1.3645119186,1.955 0037249,1.374998018\H,-0.7885072849,-0.3763782272,2.1640673242\C,-1.55 58096175,-0.1149780967,-0.4378041389\C,-1.8423883789,0.6087538941,-1.6 006912756\C,-3.139201281,0.651526529,-2.1185891092\C,-4.171823231,-0.0 398106684,-1.4867436006\C,-3.8952741683,-0.7814260855,-0.3357765402\C, -2.6010723368,-0.8180013805,0.1812228631\H,-2.4042936827,-1.4096785312 ,1.0721162133\H,-4.6887744824,-1.3348586159,0.1600258129\H,-5.18066859 93,-0.0094529073,-1.8896363554\H,-3.3377614432,1.2215420713,-3.0227451 56\H,-1.0367169986,1.1201641737,-2.1171987113\O,0.7960883911,0.5649113 385,-0.6630355051\H,0.5758265889,1.5055676974,-0.5680866571\H,0.217485 2321,-1.2103568248,0.0416324841\\Version=EM64L-G09RevD.01\State=1-A\HF =-504.0265512\RMSD=5.027e-09\RMSF=6.701e-06\Dipole=-0.3576634,0.246303 9,0.3972001\Quadrupole=-0.6524825,1.1793442,-0.5268617,1.6021726,2.292 5114,-2.7618502\PG=C01 [X(C11H16O1)]\\@ LENDING MONEY TO FRIENDS CAUSES THEM TO LOSE THEIR MEMORIES. -- PETER'S THEORY OF RECIPROCAL INHIBITION OF FISCAL RECALL Job cpu time: 0 days 0 hours 47 minutes 46.4 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Sun Jun 23 13:51:49 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=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-13362/385173/Gau-23057.chk" ------------------------------------------------------ C11H16O (S),(R)-alpha-(1-methylpropyl)-benzenemethanol ------------------------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1320867675,-0.1711202441,0.1328933174 C,0,-0.0412443771,0.2302993581,1.6318862981 C,0,1.3479568937,-0.1305902202,2.1946420641 C,0,1.5051503812,0.0907473496,3.7031245054 H,0,2.4832506521,-0.2642406337,4.0472045189 H,0,1.4288446597,1.1493525133,3.9749515018 H,0,0.737984291,-0.4535895093,4.2687352254 H,0,1.5465498974,-1.1878789283,1.9690418349 H,0,2.1100538037,0.4406337395,1.6500596563 C,0,-0.4022329032,1.7098214012,1.8467288749 H,0,-0.4825488265,1.9475099755,2.9115418873 H,0,0.365871567,2.3764009308,1.4311472217 H,0,-1.3619556061,1.9579001012,1.3804303093 H,0,-0.7859509725,-0.3734818509,2.1694996154 C,0,-1.5532533051,-0.1120817204,-0.4323718476 C,0,-1.8398320665,0.6116502704,-1.5952589844 C,0,-3.1366449686,0.6544229054,-2.1131568179 C,0,-4.1692669186,-0.0369142921,-1.4813113093 C,0,-3.8927178559,-0.7785297092,-0.330344249 C,0,-2.5985160244,-0.8151050041,0.1866551543 H,0,-2.4017373703,-1.4067821549,1.0775485046 H,0,-4.68621817,-1.3319622395,0.1654581041 H,0,-5.1781122869,-0.0065565309,-1.8842040642 H,0,-3.3352051308,1.2244384477,-3.0173128648 H,0,-1.0341606862,1.1230605501,-2.11176642 O,0,0.7986447035,0.5678077148,-0.6576032138 H,0,0.5783829013,1.5084640737,-0.5626543659 H,0,0.2200415445,-1.2074604484,0.0470647753 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5545 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.5306 calculate D2E/DX2 analytically ! ! R3 R(1,26) 1.4273 calculate D2E/DX2 analytically ! ! R4 R(1,28) 1.0979 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5417 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.538 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.0992 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5327 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.0992 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.0971 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0959 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0956 calculate D2E/DX2 analytically ! ! R13 R(4,7) 1.0976 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.094 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.0986 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.0955 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.3994 calculate D2E/DX2 analytically ! ! R18 R(15,20) 1.4036 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.3971 calculate D2E/DX2 analytically ! ! R20 R(16,25) 1.0851 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.3941 calculate D2E/DX2 analytically ! ! R22 R(17,24) 1.0871 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.3969 calculate D2E/DX2 analytically ! ! R24 R(18,23) 1.0867 calculate D2E/DX2 analytically ! ! R25 R(19,20) 1.3941 calculate D2E/DX2 analytically ! ! R26 R(19,22) 1.0871 calculate D2E/DX2 analytically ! ! R27 R(20,21) 1.0874 calculate D2E/DX2 analytically ! ! R28 R(26,27) 0.9708 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 113.6052 calculate D2E/DX2 analytically ! ! A2 A(2,1,26) 111.2402 calculate D2E/DX2 analytically ! ! A3 A(2,1,28) 107.4817 calculate D2E/DX2 analytically ! ! A4 A(15,1,26) 112.3935 calculate D2E/DX2 analytically ! ! A5 A(15,1,28) 107.7786 calculate D2E/DX2 analytically ! ! A6 A(26,1,28) 103.665 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.1334 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 111.6789 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 106.8705 calculate D2E/DX2 analytically ! ! A10 A(3,2,10) 112.6867 calculate D2E/DX2 analytically ! ! A11 A(3,2,14) 107.6608 calculate D2E/DX2 analytically ! ! A12 A(10,2,14) 107.5222 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 114.6998 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 108.2431 calculate D2E/DX2 analytically ! ! A15 A(2,3,9) 108.836 calculate D2E/DX2 analytically ! ! A16 A(4,3,8) 108.8066 calculate D2E/DX2 analytically ! ! A17 A(4,3,9) 110.0049 calculate D2E/DX2 analytically ! ! A18 A(8,3,9) 105.8689 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 110.7168 calculate D2E/DX2 analytically ! ! A20 A(3,4,6) 112.1215 calculate D2E/DX2 analytically ! ! A21 A(3,4,7) 111.3376 calculate D2E/DX2 analytically ! ! A22 A(5,4,6) 107.2916 calculate D2E/DX2 analytically ! ! A23 A(5,4,7) 107.5395 calculate D2E/DX2 analytically ! ! A24 A(6,4,7) 107.6167 calculate D2E/DX2 analytically ! ! A25 A(2,10,11) 111.2358 calculate D2E/DX2 analytically ! ! A26 A(2,10,12) 111.5136 calculate D2E/DX2 analytically ! ! A27 A(2,10,13) 111.3471 calculate D2E/DX2 analytically ! ! A28 A(11,10,12) 106.7197 calculate D2E/DX2 analytically ! ! A29 A(11,10,13) 107.5053 calculate D2E/DX2 analytically ! ! A30 A(12,10,13) 108.306 calculate D2E/DX2 analytically ! ! A31 A(1,15,16) 121.1313 calculate D2E/DX2 analytically ! ! A32 A(1,15,20) 120.6155 calculate D2E/DX2 analytically ! ! A33 A(16,15,20) 118.2321 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 120.9301 calculate D2E/DX2 analytically ! ! A35 A(15,16,25) 119.1606 calculate D2E/DX2 analytically ! ! A36 A(17,16,25) 119.8894 calculate D2E/DX2 analytically ! ! A37 A(16,17,18) 120.2893 calculate D2E/DX2 analytically ! ! A38 A(16,17,24) 119.5978 calculate D2E/DX2 analytically ! ! A39 A(18,17,24) 120.1113 calculate D2E/DX2 analytically ! ! A40 A(17,18,19) 119.3464 calculate D2E/DX2 analytically ! ! A41 A(17,18,23) 120.3804 calculate D2E/DX2 analytically ! ! A42 A(19,18,23) 120.2712 calculate D2E/DX2 analytically ! ! A43 A(18,19,20) 120.2174 calculate D2E/DX2 analytically ! ! A44 A(18,19,22) 120.1045 calculate D2E/DX2 analytically ! ! A45 A(20,19,22) 119.678 calculate D2E/DX2 analytically ! ! A46 A(15,20,19) 120.9737 calculate D2E/DX2 analytically ! ! A47 A(15,20,21) 119.9404 calculate D2E/DX2 analytically ! ! A48 A(19,20,21) 119.0834 calculate D2E/DX2 analytically ! ! A49 A(1,26,27) 107.4295 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) 168.37 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,10) -65.6291 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,14) 51.7009 calculate D2E/DX2 analytically ! ! D4 D(26,1,2,3) -63.6123 calculate D2E/DX2 analytically ! ! D5 D(26,1,2,10) 62.3886 calculate D2E/DX2 analytically ! ! D6 D(26,1,2,14) 179.7186 calculate D2E/DX2 analytically ! ! D7 D(28,1,2,3) 49.2272 calculate D2E/DX2 analytically ! ! D8 D(28,1,2,10) 175.228 calculate D2E/DX2 analytically ! ! D9 D(28,1,2,14) -67.4419 calculate D2E/DX2 analytically ! ! D10 D(2,1,15,16) 127.0642 calculate D2E/DX2 analytically ! ! D11 D(2,1,15,20) -54.6408 calculate D2E/DX2 analytically ! ! D12 D(26,1,15,16) -0.3565 calculate D2E/DX2 analytically ! ! D13 D(26,1,15,20) 177.9384 calculate D2E/DX2 analytically ! ! D14 D(28,1,15,16) -113.9627 calculate D2E/DX2 analytically ! ! D15 D(28,1,15,20) 64.3322 calculate D2E/DX2 analytically ! ! D16 D(2,1,26,27) -60.3591 calculate D2E/DX2 analytically ! ! D17 D(15,1,26,27) 68.3089 calculate D2E/DX2 analytically ! ! D18 D(28,1,26,27) -175.5846 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -174.1285 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,8) -52.4452 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,9) 62.1775 calculate D2E/DX2 analytically ! ! D22 D(10,2,3,4) 60.4422 calculate D2E/DX2 analytically ! ! D23 D(10,2,3,8) -177.8745 calculate D2E/DX2 analytically ! ! D24 D(10,2,3,9) -63.2518 calculate D2E/DX2 analytically ! ! D25 D(14,2,3,4) -57.9538 calculate D2E/DX2 analytically ! ! D26 D(14,2,3,8) 63.7295 calculate D2E/DX2 analytically ! ! D27 D(14,2,3,9) 178.3522 calculate D2E/DX2 analytically ! ! D28 D(1,2,10,11) 171.4871 calculate D2E/DX2 analytically ! ! D29 D(1,2,10,12) -69.5045 calculate D2E/DX2 analytically ! ! D30 D(1,2,10,13) 51.596 calculate D2E/DX2 analytically ! ! D31 D(3,2,10,11) -63.9265 calculate D2E/DX2 analytically ! ! D32 D(3,2,10,12) 55.0819 calculate D2E/DX2 analytically ! ! D33 D(3,2,10,13) 176.1824 calculate D2E/DX2 analytically ! ! D34 D(14,2,10,11) 54.5506 calculate D2E/DX2 analytically ! ! D35 D(14,2,10,12) 173.559 calculate D2E/DX2 analytically ! ! D36 D(14,2,10,13) -65.3404 calculate D2E/DX2 analytically ! ! D37 D(2,3,4,5) 175.2163 calculate D2E/DX2 analytically ! ! D38 D(2,3,4,6) -64.997 calculate D2E/DX2 analytically ! ! D39 D(2,3,4,7) 55.6356 calculate D2E/DX2 analytically ! ! D40 D(8,3,4,5) 53.8408 calculate D2E/DX2 analytically ! ! D41 D(8,3,4,6) 173.6275 calculate D2E/DX2 analytically ! ! D42 D(8,3,4,7) -65.7399 calculate D2E/DX2 analytically ! ! D43 D(9,3,4,5) -61.7151 calculate D2E/DX2 analytically ! ! D44 D(9,3,4,6) 58.0716 calculate D2E/DX2 analytically ! ! D45 D(9,3,4,7) 178.7042 calculate D2E/DX2 analytically ! ! D46 D(1,15,16,17) 179.5133 calculate D2E/DX2 analytically ! ! D47 D(1,15,16,25) 1.1365 calculate D2E/DX2 analytically ! ! D48 D(20,15,16,17) 1.1787 calculate D2E/DX2 analytically ! ! D49 D(20,15,16,25) -177.198 calculate D2E/DX2 analytically ! ! D50 D(1,15,20,19) -179.2832 calculate D2E/DX2 analytically ! ! D51 D(1,15,20,21) 0.1302 calculate D2E/DX2 analytically ! ! D52 D(16,15,20,19) -0.9397 calculate D2E/DX2 analytically ! ! D53 D(16,15,20,21) 178.4737 calculate D2E/DX2 analytically ! ! D54 D(15,16,17,18) -0.5395 calculate D2E/DX2 analytically ! ! D55 D(15,16,17,24) 179.9259 calculate D2E/DX2 analytically ! ! D56 D(25,16,17,18) 177.8255 calculate D2E/DX2 analytically ! ! D57 D(25,16,17,24) -1.709 calculate D2E/DX2 analytically ! ! D58 D(16,17,18,19) -0.3666 calculate D2E/DX2 analytically ! ! D59 D(16,17,18,23) -179.8565 calculate D2E/DX2 analytically ! ! D60 D(24,17,18,19) 179.1655 calculate D2E/DX2 analytically ! ! D61 D(24,17,18,23) -0.3243 calculate D2E/DX2 analytically ! ! D62 D(17,18,19,20) 0.6037 calculate D2E/DX2 analytically ! ! D63 D(17,18,19,22) -179.2672 calculate D2E/DX2 analytically ! ! D64 D(23,18,19,20) -179.9058 calculate D2E/DX2 analytically ! ! D65 D(23,18,19,22) 0.2232 calculate D2E/DX2 analytically ! ! D66 D(18,19,20,15) 0.058 calculate D2E/DX2 analytically ! ! D67 D(18,19,20,21) -179.3603 calculate D2E/DX2 analytically ! ! D68 D(22,19,20,15) 179.9295 calculate D2E/DX2 analytically ! ! D69 D(22,19,20,21) 0.5111 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 -0.132087 -0.171120 0.132893 2 6 0 -0.041244 0.230299 1.631886 3 6 0 1.347957 -0.130590 2.194642 4 6 0 1.505150 0.090747 3.703125 5 1 0 2.483251 -0.264241 4.047205 6 1 0 1.428845 1.149353 3.974952 7 1 0 0.737984 -0.453590 4.268735 8 1 0 1.546550 -1.187879 1.969042 9 1 0 2.110054 0.440634 1.650060 10 6 0 -0.402233 1.709821 1.846729 11 1 0 -0.482549 1.947510 2.911542 12 1 0 0.365872 2.376401 1.431147 13 1 0 -1.361956 1.957900 1.380430 14 1 0 -0.785951 -0.373482 2.169500 15 6 0 -1.553253 -0.112082 -0.432372 16 6 0 -1.839832 0.611650 -1.595259 17 6 0 -3.136645 0.654423 -2.113157 18 6 0 -4.169267 -0.036914 -1.481311 19 6 0 -3.892718 -0.778530 -0.330344 20 6 0 -2.598516 -0.815105 0.186655 21 1 0 -2.401737 -1.406782 1.077549 22 1 0 -4.686218 -1.331962 0.165458 23 1 0 -5.178112 -0.006557 -1.884204 24 1 0 -3.335205 1.224438 -3.017313 25 1 0 -1.034161 1.123061 -2.111766 26 8 0 0.798645 0.567808 -0.657603 27 1 0 0.578383 1.508464 -0.562654 28 1 0 0.220042 -1.207460 0.047065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554468 0.000000 3 C 2.538303 1.541692 0.000000 4 C 3.936454 2.588598 1.532716 0.000000 5 H 4.708555 3.528655 2.176865 1.095941 0.000000 6 H 4.352191 2.914751 2.194151 1.095608 1.765004 7 H 4.235800 2.833350 2.185923 1.097616 1.769430 8 H 2.687575 2.155457 1.099179 2.154911 2.459528 9 H 2.775470 2.161632 1.097114 2.168733 2.526347 10 C 2.558936 1.538004 2.563459 3.115400 4.130984 11 H 3.511738 2.186568 2.860629 2.832864 3.870082 12 H 2.902290 2.193580 2.798646 3.418194 4.277854 13 H 2.757110 2.189089 3.516868 4.135392 5.180271 14 H 2.148547 1.099167 2.147834 2.795829 3.771656 15 C 1.530596 2.581580 3.913894 5.147553 6.031842 16 C 2.552574 3.714137 5.007621 6.287536 7.161957 17 C 3.841046 4.877164 6.267777 7.462782 8.389113 18 C 4.349999 5.177255 6.630322 7.687242 8.652870 19 C 3.837432 4.438686 5.853209 6.794225 7.751155 20 C 2.549682 3.117884 4.480538 5.479617 6.405595 21 H 2.751463 2.925620 4.115431 4.939637 5.829868 22 H 4.699865 5.115355 6.478592 7.271329 8.222486 23 H 5.436740 6.229479 7.696879 8.711700 9.692497 24 H 4.704397 5.783904 7.136707 8.359341 9.272432 25 H 2.743563 3.974650 5.078511 6.428587 7.227013 26 O 1.427291 2.461928 2.987441 4.443274 5.066105 27 H 1.951809 2.614125 3.298701 4.589737 5.293562 28 H 1.097890 2.155709 2.654040 4.087006 4.691790 6 7 8 9 10 6 H 0.000000 7 H 1.770034 0.000000 8 H 3.082236 2.545889 0.000000 9 H 2.524173 3.088636 1.752524 0.000000 10 C 2.862918 3.441883 3.494193 2.821542 0.000000 11 H 2.328373 3.016116 3.851780 3.253245 1.093971 12 H 3.017698 4.024825 3.793076 2.614821 1.098645 13 H 3.895363 4.308983 4.324557 3.798637 1.095466 14 H 3.237901 2.595301 2.478707 3.052777 2.142796 15 C 5.468878 5.240878 4.066068 4.249922 3.136635 16 C 6.480788 6.493558 5.235468 5.114972 3.888438 17 C 7.625858 7.547780 6.480026 6.460290 4.926619 18 C 7.906762 7.570850 6.774970 7.033022 5.321417 19 C 7.111352 6.534564 5.919491 6.437517 4.807809 20 C 5.867701 5.284535 4.527409 5.088130 3.735607 21 H 5.440784 4.577128 4.053597 4.908867 3.781914 22 H 7.619918 6.857871 6.490075 7.178820 5.516489 23 H 8.906049 8.547438 7.839905 8.112235 6.298797 24 H 8.461298 8.514291 7.383396 7.214538 5.700599 25 H 6.566218 6.807138 5.352897 4.950063 4.051334 26 O 4.711253 5.031475 3.246700 2.657306 3.002995 27 H 4.630563 5.217035 3.823231 2.895234 2.609076 28 H 4.737517 4.319617 2.335381 2.976231 3.483755 11 12 13 14 15 11 H 0.000000 12 H 1.759356 0.000000 13 H 1.765720 1.778511 0.000000 14 H 2.455541 3.071435 2.527796 0.000000 15 C 4.070637 3.653531 2.758201 2.725219 0.000000 16 C 4.892647 4.139880 3.300830 4.031694 1.399365 17 C 5.827855 5.272089 4.129616 4.992344 2.433043 18 C 6.068524 5.905420 4.477705 4.988840 2.819477 19 C 5.437865 5.584982 4.101165 4.008152 2.434678 20 C 4.419770 4.530129 3.262474 2.722516 1.403571 21 H 4.277627 4.700762 3.534681 2.206996 2.162414 22 H 5.997229 6.393554 4.832191 4.488536 3.414817 23 H 6.990413 6.885187 5.392586 5.988174 3.906220 24 H 6.619048 5.900321 4.875636 5.996255 3.412266 25 H 5.120314 4.010385 3.605530 4.542079 2.148348 26 O 4.035323 2.796637 3.279349 3.374830 2.458537 27 H 3.659013 2.184884 2.782532 3.587171 2.680861 28 H 4.318877 3.844608 3.781545 2.492443 2.138759 16 17 18 19 20 16 C 0.000000 17 C 1.397058 0.000000 18 C 2.420720 1.394089 0.000000 19 C 2.783334 2.409029 1.396853 0.000000 20 C 2.405504 2.781767 2.419701 1.394125 0.000000 21 H 3.396131 3.869012 3.398303 2.144734 1.087426 22 H 3.870358 3.396909 2.157832 1.087083 2.150835 23 H 3.407313 2.157986 1.086744 2.159320 3.405367 24 H 2.152647 1.087126 2.155451 3.397426 3.868832 25 H 1.085093 2.154081 3.401750 3.867927 3.389164 26 O 2.800479 4.196742 5.071916 4.891687 3.763764 27 H 2.778185 4.115201 5.076643 5.027430 4.006635 28 H 3.201479 4.404601 4.792926 4.152253 2.849157 21 22 23 24 25 21 H 0.000000 22 H 2.460967 0.000000 23 H 4.294283 2.489935 0.000000 24 H 4.956064 4.300053 2.489094 0.000000 25 H 4.294427 4.954837 4.301181 2.474893 0.000000 26 O 4.141522 5.862617 6.128301 4.805009 2.404594 27 H 4.479960 6.026126 6.097460 4.628411 2.269048 28 H 2.824066 4.909267 5.857648 5.286239 3.415392 26 27 28 26 O 0.000000 27 H 0.970755 0.000000 28 H 1.995724 2.806495 0.000000 Stoichiometry C11H16O Framework group C1[X(C11H16O)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.495194 0.563503 -0.667186 2 6 0 1.564125 -0.290218 0.070999 3 6 0 2.961825 -0.016897 -0.519379 4 6 0 4.077461 -0.908912 0.036394 5 1 0 5.022108 -0.718927 -0.485752 6 1 0 4.253857 -0.732516 1.103224 7 1 0 3.838181 -1.972730 -0.089295 8 1 0 2.908069 -0.153943 -1.608655 9 1 0 3.212444 1.039542 -0.361944 10 6 0 1.510722 -0.075537 1.593010 11 1 0 2.158080 -0.785404 2.116259 12 1 0 1.855211 0.930155 1.870374 13 1 0 0.494439 -0.209822 1.979250 14 1 0 1.320355 -1.344255 -0.123291 15 6 0 -0.944413 0.155177 -0.345433 16 6 0 -1.881645 1.095726 0.096366 17 6 0 -3.197245 0.720274 0.379213 18 6 0 -3.601664 -0.603575 0.213821 19 6 0 -2.680749 -1.548534 -0.244617 20 6 0 -1.367377 -1.171550 -0.521241 21 1 0 -0.668550 -1.920008 -0.887227 22 1 0 -2.985996 -2.581790 -0.389381 23 1 0 -4.625280 -0.896797 0.431180 24 1 0 -3.907235 1.468630 0.722315 25 1 0 -1.582968 2.134373 0.193481 26 8 0 0.721579 1.958876 -0.470095 27 1 0 0.667419 2.130343 0.483861 28 1 0 0.649820 0.425396 -1.745323 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0183045 0.4949970 0.4478721 Standard basis: 6-31G(d) (6D, 7F) There are 212 symmetry adapted cartesian basis functions of A symmetry. There are 212 symmetry adapted basis functions of A symmetry. 212 basis functions, 400 primitive gaussians, 212 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 696.0871878984 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 212 RedAO= T EigKep= 4.59D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Initial guess from the checkpoint file: "/scratch/webmo-13362/385173/Gau-23057.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) = -504.026551220 A.U. after 1 cycles NFock= 1 Conv=0.25D-08 -V/T= 2.0098 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 212 NBasis= 212 NAE= 45 NBE= 45 NFC= 0 NFV= 0 NROrb= 212 NOA= 45 NOB= 45 NVA= 167 NVB= 167 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 29 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.64D-15 1.15D-09 XBig12= 1.27D+02 5.65D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.64D-15 1.15D-09 XBig12= 2.13D+01 1.11D+00. 84 vectors produced by pass 2 Test12= 8.64D-15 1.15D-09 XBig12= 1.44D-01 4.81D-02. 84 vectors produced by pass 3 Test12= 8.64D-15 1.15D-09 XBig12= 2.99D-04 1.71D-03. 84 vectors produced by pass 4 Test12= 8.64D-15 1.15D-09 XBig12= 2.25D-07 5.28D-05. 43 vectors produced by pass 5 Test12= 8.64D-15 1.15D-09 XBig12= 1.26D-10 1.03D-06. 3 vectors produced by pass 6 Test12= 8.64D-15 1.15D-09 XBig12= 8.15D-14 2.76D-08. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 466 with 87 vectors. Isotropic polarizability for W= 0.000000 113.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14608 -10.23689 -10.19196 -10.18989 -10.18844 Alpha occ. eigenvalues -- -10.18739 -10.18708 -10.18632 -10.18389 -10.17767 Alpha occ. eigenvalues -- -10.17718 -10.17329 -1.02011 -0.85026 -0.80500 Alpha occ. eigenvalues -- -0.75604 -0.74020 -0.72126 -0.68021 -0.62975 Alpha occ. eigenvalues -- -0.60107 -0.58124 -0.56237 -0.51951 -0.48584 Alpha occ. eigenvalues -- -0.46859 -0.45635 -0.44859 -0.43441 -0.42767 Alpha occ. eigenvalues -- -0.41724 -0.41258 -0.38777 -0.38021 -0.36629 Alpha occ. eigenvalues -- -0.36205 -0.35584 -0.34002 -0.33789 -0.32819 Alpha occ. eigenvalues -- -0.32213 -0.31211 -0.26858 -0.24704 -0.23947 Alpha virt. eigenvalues -- -0.00099 0.00373 0.06934 0.09155 0.10094 Alpha virt. eigenvalues -- 0.12413 0.13051 0.14837 0.14999 0.15450 Alpha virt. eigenvalues -- 0.16104 0.16633 0.16893 0.17364 0.17961 Alpha virt. eigenvalues -- 0.19101 0.20065 0.21362 0.21770 0.22304 Alpha virt. eigenvalues -- 0.24205 0.26192 0.26881 0.27670 0.29050 Alpha virt. eigenvalues -- 0.30835 0.33265 0.34922 0.36855 0.47901 Alpha virt. eigenvalues -- 0.49940 0.50532 0.51941 0.53525 0.54714 Alpha virt. eigenvalues -- 0.55290 0.56443 0.57037 0.57899 0.59756 Alpha virt. eigenvalues -- 0.59907 0.60576 0.61152 0.62101 0.62302 Alpha virt. eigenvalues -- 0.62903 0.64993 0.65821 0.67321 0.69125 Alpha virt. eigenvalues -- 0.70678 0.71451 0.73259 0.76626 0.79685 Alpha virt. eigenvalues -- 0.81584 0.82800 0.83982 0.84640 0.84680 Alpha virt. eigenvalues -- 0.85436 0.85839 0.88094 0.89073 0.90258 Alpha virt. eigenvalues -- 0.91040 0.91717 0.91956 0.92633 0.93257 Alpha virt. eigenvalues -- 0.94937 0.96886 0.97888 0.98083 0.99587 Alpha virt. eigenvalues -- 1.02570 1.03433 1.03789 1.05888 1.09729 Alpha virt. eigenvalues -- 1.11874 1.15359 1.17420 1.17717 1.20229 Alpha virt. eigenvalues -- 1.23331 1.25976 1.30160 1.32930 1.37032 Alpha virt. eigenvalues -- 1.41726 1.43864 1.45104 1.47136 1.48353 Alpha virt. eigenvalues -- 1.49698 1.49833 1.52037 1.57394 1.60613 Alpha virt. eigenvalues -- 1.66603 1.68530 1.71868 1.73287 1.76182 Alpha virt. eigenvalues -- 1.77397 1.83317 1.83895 1.86840 1.88092 Alpha virt. eigenvalues -- 1.89427 1.90485 1.91837 1.93578 1.96922 Alpha virt. eigenvalues -- 1.97389 1.98838 2.02965 2.06075 2.06521 Alpha virt. eigenvalues -- 2.09774 2.11068 2.14008 2.14968 2.15161 Alpha virt. eigenvalues -- 2.17154 2.20562 2.22377 2.26399 2.28623 Alpha virt. eigenvalues -- 2.29653 2.31084 2.31808 2.33131 2.35842 Alpha virt. eigenvalues -- 2.37079 2.39689 2.47676 2.48453 2.53608 Alpha virt. eigenvalues -- 2.58496 2.59538 2.61248 2.64589 2.66028 Alpha virt. eigenvalues -- 2.71521 2.72988 2.74871 2.75437 2.77106 Alpha virt. eigenvalues -- 2.83353 2.92591 2.95287 3.09203 3.41297 Alpha virt. eigenvalues -- 3.88104 4.09538 4.11968 4.13501 4.16774 Alpha virt. eigenvalues -- 4.25416 4.33059 4.35630 4.41848 4.47986 Alpha virt. eigenvalues -- 4.61601 4.71228 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928714 0.333354 -0.034810 0.003278 -0.000088 0.000041 2 C 0.333354 5.042427 0.370349 -0.039317 0.003976 -0.005813 3 C -0.034810 0.370349 5.006609 0.364156 -0.027807 -0.032130 4 C 0.003278 -0.039317 0.364156 5.080075 0.373617 0.377153 5 H -0.000088 0.003976 -0.027807 0.373617 0.573421 -0.031087 6 H 0.000041 -0.005813 -0.032130 0.377153 -0.031087 0.574187 7 H -0.000003 -0.004264 -0.035526 0.374837 -0.031305 -0.033332 8 H -0.004094 -0.040076 0.372637 -0.039356 -0.003895 0.005079 9 H -0.007236 -0.035346 0.370194 -0.038022 -0.001857 -0.004446 10 C -0.038156 0.357111 -0.052407 -0.003601 0.000083 0.002786 11 H 0.004509 -0.026837 -0.004207 0.002089 -0.000063 0.002097 12 H -0.006017 -0.036238 -0.005481 -0.000368 -0.000026 0.000420 13 H -0.006335 -0.031211 0.005024 0.000059 0.000000 -0.000081 14 H -0.035388 0.351510 -0.044265 -0.004407 -0.000025 -0.000240 15 C 0.320730 -0.044065 0.005143 -0.000087 0.000001 0.000002 16 C -0.049041 0.002924 -0.000115 0.000000 0.000000 0.000000 17 C 0.005985 -0.000083 0.000001 0.000000 0.000000 0.000000 18 C 0.000363 0.000008 0.000000 0.000000 0.000000 0.000000 19 C 0.004632 0.000127 0.000000 0.000000 0.000000 0.000000 20 C -0.054560 -0.003720 0.000222 -0.000010 0.000000 0.000000 21 H -0.007477 0.001236 -0.000243 0.000004 0.000000 0.000000 22 H -0.000147 0.000003 0.000000 0.000000 0.000000 0.000000 23 H 0.000008 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.000164 0.000001 0.000000 0.000000 0.000000 0.000000 25 H -0.015070 0.000906 -0.000006 0.000000 0.000000 0.000000 26 O 0.252543 -0.047415 -0.003646 0.000185 0.000002 0.000000 27 H -0.031829 -0.013376 -0.000254 -0.000030 0.000000 -0.000005 28 H 0.374459 -0.052240 -0.007372 0.000020 -0.000009 0.000003 7 8 9 10 11 12 1 C -0.000003 -0.004094 -0.007236 -0.038156 0.004509 -0.006017 2 C -0.004264 -0.040076 -0.035346 0.357111 -0.026837 -0.036238 3 C -0.035526 0.372637 0.370194 -0.052407 -0.004207 -0.005481 4 C 0.374837 -0.039356 -0.038022 -0.003601 0.002089 -0.000368 5 H -0.031305 -0.003895 -0.001857 0.000083 -0.000063 -0.000026 6 H -0.033332 0.005079 -0.004446 0.002786 0.002097 0.000420 7 H 0.583679 -0.003655 0.004977 -0.000714 0.000525 0.000103 8 H -0.003655 0.611540 -0.035746 0.005730 -0.000022 0.000012 9 H 0.004977 -0.035746 0.587894 -0.008055 -0.000109 0.005795 10 C -0.000714 0.005730 -0.008055 5.160316 0.374666 0.363735 11 H 0.000525 -0.000022 -0.000109 0.374666 0.554189 -0.030848 12 H 0.000103 0.000012 0.005795 0.363735 -0.030848 0.593057 13 H -0.000030 -0.000160 -0.000026 0.367487 -0.027726 -0.032259 14 H 0.005557 -0.003793 0.006393 -0.044914 -0.004378 0.006186 15 C -0.000001 0.000144 0.000235 -0.009938 0.000028 0.000122 16 C 0.000000 -0.000003 -0.000009 0.000060 0.000003 -0.000110 17 C 0.000000 0.000000 0.000000 -0.000006 0.000000 -0.000006 18 C 0.000000 0.000000 0.000000 0.000012 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 -0.000058 -0.000002 0.000004 20 C -0.000004 -0.000013 -0.000004 -0.001765 0.000009 0.000061 21 H -0.000002 0.000023 -0.000002 0.000107 0.000006 -0.000001 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 -0.000007 -0.000104 0.000001 -0.000124 26 O -0.000002 -0.000208 0.010643 -0.005654 0.000163 0.003562 27 H 0.000001 0.000051 0.000075 0.009178 -0.000211 0.005607 28 H 0.000002 0.007276 -0.000626 0.005961 -0.000122 -0.000034 13 14 15 16 17 18 1 C -0.006335 -0.035388 0.320730 -0.049041 0.005985 0.000363 2 C -0.031211 0.351510 -0.044065 0.002924 -0.000083 0.000008 3 C 0.005024 -0.044265 0.005143 -0.000115 0.000001 0.000000 4 C 0.000059 -0.004407 -0.000087 0.000000 0.000000 0.000000 5 H 0.000000 -0.000025 0.000001 0.000000 0.000000 0.000000 6 H -0.000081 -0.000240 0.000002 0.000000 0.000000 0.000000 7 H -0.000030 0.005557 -0.000001 0.000000 0.000000 0.000000 8 H -0.000160 -0.003793 0.000144 -0.000003 0.000000 0.000000 9 H -0.000026 0.006393 0.000235 -0.000009 0.000000 0.000000 10 C 0.367487 -0.044914 -0.009938 0.000060 -0.000006 0.000012 11 H -0.027726 -0.004378 0.000028 0.000003 0.000000 0.000000 12 H -0.032259 0.006186 0.000122 -0.000110 -0.000006 0.000000 13 H 0.556073 -0.002320 0.009250 0.001281 -0.000047 -0.000045 14 H -0.002320 0.640120 -0.006249 -0.000434 -0.000005 0.000000 15 C 0.009250 -0.006249 4.808550 0.531858 -0.022176 -0.035373 16 C 0.001281 -0.000434 0.531858 5.007337 0.504586 -0.034594 17 C -0.000047 -0.000005 -0.022176 0.504586 4.884150 0.551427 18 C -0.000045 0.000000 -0.035373 -0.034594 0.551427 4.853759 19 C -0.000118 0.000275 -0.011228 -0.045317 -0.027176 0.548554 20 C 0.002042 0.004125 0.507138 -0.044709 -0.044491 -0.036886 21 H -0.000022 0.004271 -0.051065 0.006327 0.000447 0.004749 22 H -0.000002 -0.000002 0.003471 0.000811 0.004693 -0.043303 23 H 0.000000 0.000000 0.000709 0.004588 -0.043261 0.358737 24 H -0.000002 0.000000 0.003752 -0.040568 0.357475 -0.043878 25 H -0.000017 -0.000046 -0.046878 0.344920 -0.043396 0.004772 26 O -0.000259 0.003591 -0.046608 -0.002445 0.000836 -0.000006 27 H 0.000627 0.000203 -0.003337 0.002883 -0.000129 -0.000008 28 H 0.000146 -0.000390 -0.046145 0.000228 -0.000137 0.000018 19 20 21 22 23 24 1 C 0.004632 -0.054560 -0.007477 -0.000147 0.000008 -0.000164 2 C 0.000127 -0.003720 0.001236 0.000003 0.000000 0.000001 3 C 0.000000 0.000222 -0.000243 0.000000 0.000000 0.000000 4 C 0.000000 -0.000010 0.000004 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 -0.000004 -0.000002 0.000000 0.000000 0.000000 8 H 0.000000 -0.000013 0.000023 0.000000 0.000000 0.000000 9 H 0.000000 -0.000004 -0.000002 0.000000 0.000000 0.000000 10 C -0.000058 -0.001765 0.000107 0.000000 0.000000 0.000000 11 H -0.000002 0.000009 0.000006 0.000000 0.000000 0.000000 12 H 0.000004 0.000061 -0.000001 0.000000 0.000000 0.000000 13 H -0.000118 0.002042 -0.000022 -0.000002 0.000000 -0.000002 14 H 0.000275 0.004125 0.004271 -0.000002 0.000000 0.000000 15 C -0.011228 0.507138 -0.051065 0.003471 0.000709 0.003752 16 C -0.045317 -0.044709 0.006327 0.000811 0.004588 -0.040568 17 C -0.027176 -0.044491 0.000447 0.004693 -0.043261 0.357475 18 C 0.548554 -0.036886 0.004749 -0.043303 0.358737 -0.043878 19 C 4.864154 0.525338 -0.044509 0.357121 -0.043202 0.004619 20 C 0.525338 4.999966 0.354859 -0.040292 0.004774 0.000889 21 H -0.044509 0.354859 0.609934 -0.005683 -0.000184 0.000018 22 H 0.357121 -0.040292 -0.005683 0.600615 -0.005500 -0.000190 23 H -0.043202 0.004774 -0.000184 -0.005500 0.601299 -0.005595 24 H 0.004619 0.000889 0.000018 -0.000190 -0.005595 0.600426 25 H 0.000205 0.007246 -0.000154 0.000018 -0.000172 -0.005258 26 O -0.000063 0.002696 0.000029 0.000000 0.000000 0.000001 27 H 0.000000 0.000170 0.000003 0.000000 0.000000 0.000007 28 H -0.000176 -0.002376 0.001789 0.000002 0.000000 0.000004 25 26 27 28 1 C -0.015070 0.252543 -0.031829 0.374459 2 C 0.000906 -0.047415 -0.013376 -0.052240 3 C -0.000006 -0.003646 -0.000254 -0.007372 4 C 0.000000 0.000185 -0.000030 0.000020 5 H 0.000000 0.000002 0.000000 -0.000009 6 H 0.000000 0.000000 -0.000005 0.000003 7 H 0.000000 -0.000002 0.000001 0.000002 8 H 0.000000 -0.000208 0.000051 0.007276 9 H -0.000007 0.010643 0.000075 -0.000626 10 C -0.000104 -0.005654 0.009178 0.005961 11 H 0.000001 0.000163 -0.000211 -0.000122 12 H -0.000124 0.003562 0.005607 -0.000034 13 H -0.000017 -0.000259 0.000627 0.000146 14 H -0.000046 0.003591 0.000203 -0.000390 15 C -0.046878 -0.046608 -0.003337 -0.046145 16 C 0.344920 -0.002445 0.002883 0.000228 17 C -0.043396 0.000836 -0.000129 -0.000137 18 C 0.004772 -0.000006 -0.000008 0.000018 19 C 0.000205 -0.000063 0.000000 -0.000176 20 C 0.007246 0.002696 0.000170 -0.002376 21 H -0.000154 0.000029 0.000003 0.001789 22 H 0.000018 0.000000 0.000000 0.000002 23 H -0.000172 0.000000 0.000000 0.000000 24 H -0.005258 0.000001 0.000007 0.000004 25 H 0.603355 0.020117 0.000334 0.000125 26 O 0.020117 8.253150 0.229455 -0.042713 27 H 0.000334 0.229455 0.399475 0.008270 28 H 0.000125 -0.042713 0.008270 0.604454 Mulliken charges: 1 1 C 0.061797 2 C -0.083932 3 C -0.246067 4 C -0.450276 5 H 0.145060 6 H 0.145366 7 H 0.139157 8 H 0.128528 9 H 0.145284 10 C -0.481860 11 H 0.156240 12 H 0.132850 13 H 0.158670 14 H 0.124623 15 C 0.132016 16 C -0.190462 17 C -0.128687 18 C -0.128305 19 C -0.133181 20 C -0.180705 21 H 0.125538 22 H 0.128383 23 H 0.127799 24 H 0.128464 25 H 0.129231 26 O -0.627953 27 H 0.392841 28 H 0.149581 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.211378 2 C 0.040691 3 C 0.027745 4 C -0.020693 10 C -0.034100 15 C 0.132016 16 C -0.061231 17 C -0.000223 18 C -0.000507 19 C -0.004799 20 C -0.055166 26 O -0.235112 APT charges: 1 1 C 0.493555 2 C 0.061992 3 C 0.117938 4 C 0.075210 5 H -0.042386 6 H -0.023054 7 H -0.029034 8 H -0.056612 9 H -0.027737 10 C 0.017960 11 H -0.011178 12 H -0.023324 13 H -0.007343 14 H -0.049451 15 C -0.017785 16 C -0.084373 17 C 0.019763 18 C -0.040731 19 C 0.009692 20 C -0.067741 21 H 0.020205 22 H 0.008397 23 H 0.012160 24 H 0.005991 25 H 0.048064 26 O -0.596366 27 H 0.256307 28 H -0.070118 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.423437 2 C 0.012542 3 C 0.033589 4 C -0.019264 10 C -0.023886 15 C -0.017785 16 C -0.036309 17 C 0.025754 18 C -0.028571 19 C 0.018089 20 C -0.047536 26 O -0.340059 Electronic spatial extent (au): = 2641.6593 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0059 Y= -1.0043 Z= 1.1086 Tot= 1.4959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.4043 YY= -72.4929 ZZ= -74.7915 XY= -0.6043 XZ= -0.6443 YZ= 4.9244 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1586 YY= 0.0700 ZZ= -2.2286 XY= -0.6043 XZ= -0.6443 YZ= 4.9244 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.4898 YYY= 1.6510 ZZZ= -3.4508 XYY= -8.0919 XXY= 0.8759 XXZ= 7.0521 XZZ= 9.4728 YZZ= 3.2946 YYZ= 7.6484 XYZ= 0.2353 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2648.6318 YYYY= -538.2850 ZZZZ= -300.7671 XXXY= 25.9396 XXXZ= -41.1426 YYYX= 9.6584 YYYZ= 26.8493 ZZZX= -2.4883 ZZZY= -4.7392 XXYY= -533.3522 XXZZ= -523.8098 YYZZ= -144.8441 XXYZ= 8.8656 YYXZ= 6.0018 ZZXY= -1.6893 N-N= 6.960871878984D+02 E-N=-2.561176202507D+03 KE= 4.991330075176D+02 Exact polarizability: 149.702 2.410 113.388 -10.961 8.267 78.078 Approx polarizability: 196.574 5.806 190.782 -21.678 17.643 118.071 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 --- -12.4923 -3.1611 0.0003 0.0005 0.0005 7.5788 Low frequencies --- 33.9141 59.8881 75.8883 Diagonal vibrational polarizability: 45.6899951 5.8274814 8.9863634 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 -- 32.5183 59.8852 75.8671 Red. masses -- 3.4877 3.0126 2.2112 Frc consts -- 0.0022 0.0064 0.0075 IR Inten -- 0.4019 0.0484 0.0644 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.05 0.00 0.04 0.08 -0.01 -0.04 0.02 2 6 -0.02 0.02 0.03 0.01 0.04 0.06 0.01 -0.06 -0.03 3 6 -0.01 -0.06 0.01 -0.03 -0.11 -0.09 -0.02 -0.07 -0.10 4 6 -0.04 -0.03 0.11 -0.04 -0.13 -0.08 0.09 0.19 0.09 5 1 -0.03 -0.10 0.10 -0.07 -0.24 -0.18 0.04 0.14 -0.01 6 1 -0.04 0.07 0.10 0.05 -0.03 -0.12 0.12 0.51 0.03 7 1 -0.06 -0.04 0.22 -0.12 -0.13 0.04 0.19 0.13 0.40 8 1 -0.01 -0.17 0.03 -0.13 -0.23 -0.07 -0.03 -0.33 -0.07 9 1 0.01 -0.05 -0.09 0.05 -0.11 -0.22 -0.14 -0.01 -0.36 10 6 -0.02 0.15 0.01 0.16 0.21 0.05 0.08 -0.04 -0.03 11 1 -0.06 0.16 0.07 0.09 0.17 0.07 0.03 -0.10 -0.04 12 1 0.03 0.16 -0.07 0.33 0.19 -0.09 0.19 -0.07 -0.05 13 1 -0.03 0.24 0.01 0.17 0.39 0.14 0.08 0.06 0.01 14 1 -0.06 0.02 0.12 -0.08 0.04 0.19 -0.02 -0.06 0.00 15 6 0.00 0.00 -0.03 0.00 0.01 0.05 -0.01 -0.02 0.02 16 6 0.05 -0.04 0.17 -0.04 -0.01 0.00 0.01 0.00 0.03 17 6 0.06 -0.06 0.21 -0.05 -0.04 -0.07 -0.01 0.03 0.00 18 6 0.03 -0.03 0.04 -0.02 -0.04 -0.10 -0.05 0.05 -0.04 19 6 -0.02 0.02 -0.16 0.02 -0.02 -0.05 -0.07 0.03 -0.03 20 6 -0.03 0.03 -0.19 0.03 0.00 0.02 -0.05 -0.01 0.00 21 1 -0.06 0.08 -0.34 0.06 0.02 0.06 -0.06 -0.02 0.00 22 1 -0.05 0.04 -0.29 0.05 -0.03 -0.07 -0.09 0.04 -0.05 23 1 0.04 -0.05 0.07 -0.03 -0.06 -0.16 -0.06 0.07 -0.06 24 1 0.10 -0.10 0.36 -0.09 -0.05 -0.11 0.01 0.05 0.00 25 1 0.07 -0.06 0.29 -0.07 0.00 0.01 0.03 -0.01 0.04 26 8 0.00 0.00 -0.14 -0.03 0.04 0.12 0.01 -0.05 0.06 27 1 0.09 0.05 -0.15 -0.08 0.02 0.12 0.02 -0.08 0.06 28 1 0.01 -0.09 -0.04 0.00 0.07 0.08 -0.03 -0.01 0.01 4 5 6 A A A Frequencies -- 106.3893 196.2975 213.5115 Red. masses -- 3.1129 2.6788 1.3442 Frc consts -- 0.0208 0.0608 0.0361 IR Inten -- 0.8816 0.8238 1.3918 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.06 -0.02 0.05 0.01 -0.01 0.01 -0.02 2 6 0.05 0.00 0.09 0.00 0.03 -0.04 0.02 0.02 -0.07 3 6 0.03 0.10 0.06 0.00 -0.01 -0.04 0.04 0.03 0.00 4 6 0.08 0.04 -0.14 -0.05 -0.03 0.05 -0.02 -0.02 0.06 5 1 0.06 0.20 -0.12 -0.09 -0.31 -0.11 0.08 0.12 0.29 6 1 0.10 -0.17 -0.11 0.10 0.21 -0.02 -0.26 -0.21 0.13 7 1 0.13 0.06 -0.35 -0.23 -0.03 0.35 0.05 0.00 -0.19 8 1 -0.03 0.25 0.04 0.01 -0.07 -0.03 0.12 0.08 -0.01 9 1 0.01 0.08 0.19 0.05 -0.01 -0.09 0.05 0.02 0.07 10 6 0.07 0.05 0.09 -0.01 -0.11 -0.03 0.04 0.00 -0.06 11 1 0.21 0.18 0.09 0.12 -0.06 -0.10 -0.30 -0.29 -0.04 12 1 -0.10 0.11 0.04 -0.17 -0.08 0.07 0.47 -0.15 -0.04 13 1 0.10 -0.11 0.12 0.02 -0.31 -0.03 -0.04 0.44 -0.10 14 1 0.12 -0.03 0.13 -0.01 0.05 -0.11 0.02 0.02 -0.09 15 6 0.00 -0.07 0.10 0.01 0.06 0.14 0.00 -0.02 0.04 16 6 0.03 -0.04 0.10 -0.03 0.01 0.13 0.01 -0.02 0.05 17 6 -0.01 0.03 -0.01 -0.05 -0.03 -0.01 -0.01 0.00 0.00 18 6 -0.09 0.07 -0.12 -0.02 -0.03 -0.12 -0.03 0.01 -0.04 19 6 -0.11 0.03 -0.08 0.06 -0.01 -0.01 -0.02 0.00 0.01 20 6 -0.06 -0.04 0.04 0.07 0.04 0.13 0.00 -0.02 0.05 21 1 -0.08 -0.06 0.05 0.12 0.07 0.17 -0.01 -0.03 0.07 22 1 -0.17 0.06 -0.16 0.11 -0.02 -0.06 -0.03 0.00 0.00 23 1 -0.13 0.13 -0.23 -0.04 -0.05 -0.27 -0.04 0.03 -0.09 24 1 0.01 0.06 -0.03 -0.11 -0.06 -0.06 -0.01 0.01 -0.01 25 1 0.08 -0.06 0.15 -0.07 0.02 0.19 0.02 -0.02 0.06 26 8 -0.01 -0.08 -0.11 0.03 0.06 -0.14 -0.03 0.01 -0.01 27 1 0.11 0.02 -0.12 0.22 0.15 -0.15 0.10 -0.02 0.00 28 1 -0.03 -0.22 0.07 -0.12 -0.04 0.01 -0.06 0.02 -0.03 7 8 9 A A A Frequencies -- 230.3611 258.5800 272.1756 Red. masses -- 2.3473 1.4857 2.6871 Frc consts -- 0.0734 0.0585 0.1173 IR Inten -- 1.5463 3.1211 0.3556 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.00 -0.01 0.02 -0.01 0.03 0.02 2 6 0.08 0.06 -0.07 0.00 0.02 0.05 0.05 -0.01 0.00 3 6 0.12 0.07 0.01 -0.01 0.06 0.05 0.08 -0.04 0.02 4 6 -0.02 -0.07 0.08 -0.02 0.00 -0.03 0.07 -0.04 0.08 5 1 -0.02 -0.41 -0.05 -0.11 -0.27 -0.30 0.15 0.16 0.29 6 1 0.13 0.11 0.03 0.26 0.20 -0.11 -0.13 -0.22 0.14 7 1 -0.29 -0.04 0.33 -0.23 0.02 0.25 0.21 -0.04 -0.16 8 1 0.19 0.12 0.00 -0.03 0.14 0.04 0.14 -0.04 0.02 9 1 0.18 0.04 0.09 0.01 0.05 0.12 0.09 -0.04 0.04 10 6 0.06 0.02 -0.07 0.07 -0.07 0.08 0.20 -0.06 0.01 11 1 0.27 0.18 -0.11 -0.16 -0.35 0.00 0.41 0.06 -0.11 12 1 -0.19 0.11 -0.07 0.43 -0.21 0.15 0.03 0.00 -0.02 13 1 0.11 -0.25 -0.04 0.04 0.24 0.09 0.28 -0.27 0.15 14 1 0.12 0.06 -0.10 0.02 0.02 0.01 0.02 0.00 -0.02 15 6 0.01 -0.08 -0.02 -0.01 0.00 -0.04 -0.07 0.07 -0.02 16 6 0.05 -0.05 -0.01 -0.01 0.01 -0.05 -0.14 0.04 -0.05 17 6 0.04 0.03 0.01 0.00 0.00 -0.01 -0.12 -0.03 0.00 18 6 -0.04 0.05 0.01 0.01 -0.01 0.04 -0.06 -0.06 0.08 19 6 -0.08 0.01 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.01 20 6 -0.05 -0.07 0.00 -0.02 0.00 -0.05 -0.07 0.08 -0.07 21 1 -0.09 -0.11 0.01 -0.03 0.01 -0.07 -0.05 0.11 -0.11 22 1 -0.13 0.02 0.00 -0.01 0.00 0.01 0.02 -0.01 -0.01 23 1 -0.05 0.10 0.01 0.02 -0.02 0.11 -0.02 -0.12 0.17 24 1 0.08 0.07 0.02 0.00 0.00 0.00 -0.14 -0.06 0.01 25 1 0.09 -0.06 -0.02 -0.01 0.01 -0.07 -0.20 0.06 -0.06 26 8 -0.14 0.02 0.06 -0.02 0.00 -0.06 0.02 0.03 -0.06 27 1 -0.16 -0.06 0.08 0.10 0.03 -0.05 -0.08 0.11 -0.08 28 1 0.00 0.09 -0.04 0.04 -0.07 0.03 -0.01 -0.03 0.02 10 11 12 A A A Frequencies -- 313.1810 324.8607 361.1464 Red. masses -- 3.3225 2.9699 1.1332 Frc consts -- 0.1920 0.1847 0.0871 IR Inten -- 2.7705 0.4899 134.0418 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.03 0.01 0.05 -0.01 0.00 -0.02 -0.01 2 6 0.04 -0.03 -0.08 0.04 0.02 0.02 0.00 -0.04 -0.01 3 6 0.09 0.08 0.04 0.12 -0.13 0.04 -0.01 0.01 0.02 4 6 0.06 -0.01 -0.01 0.27 -0.06 -0.05 -0.01 0.00 0.00 5 1 -0.01 -0.27 -0.23 0.15 0.01 -0.24 -0.02 -0.03 -0.03 6 1 0.29 0.15 -0.07 0.44 0.02 -0.09 0.03 0.02 -0.01 7 1 -0.14 0.01 0.22 0.35 -0.09 0.04 -0.03 0.00 0.03 8 1 0.16 0.25 0.02 0.07 -0.19 0.04 0.02 0.06 0.01 9 1 0.07 0.05 0.23 0.16 -0.12 -0.06 -0.04 0.01 0.08 10 6 -0.08 0.12 -0.11 -0.15 -0.01 0.02 0.01 -0.01 -0.02 11 1 -0.18 0.14 0.05 -0.36 -0.13 0.11 -0.03 -0.04 0.00 12 1 -0.02 0.12 -0.20 -0.04 -0.07 0.10 0.08 -0.01 -0.09 13 1 -0.13 0.24 -0.18 -0.24 0.15 -0.18 0.01 0.07 0.00 14 1 0.13 -0.06 -0.05 -0.04 0.04 -0.01 0.01 -0.04 -0.02 15 6 -0.05 0.04 0.01 0.00 0.01 0.01 0.01 0.02 0.01 16 6 -0.10 0.00 0.02 -0.03 0.00 0.01 0.00 0.02 0.01 17 6 -0.11 -0.05 0.01 -0.03 -0.01 0.01 0.01 0.00 0.04 18 6 -0.09 -0.06 0.02 -0.04 0.00 0.00 0.01 0.01 -0.02 19 6 -0.05 -0.02 0.02 -0.02 0.01 0.01 0.02 0.02 -0.03 20 6 -0.06 0.04 0.01 -0.02 0.02 0.01 0.03 0.02 0.04 21 1 -0.05 0.05 0.01 -0.02 0.01 0.02 0.04 0.02 0.07 22 1 0.00 -0.03 0.01 -0.01 0.01 0.00 0.02 0.02 -0.07 23 1 -0.08 -0.08 0.02 -0.04 -0.01 -0.01 0.00 0.00 -0.05 24 1 -0.12 -0.06 0.01 -0.03 0.00 0.01 0.01 -0.01 0.06 25 1 -0.14 0.01 0.06 -0.05 0.00 0.02 -0.07 0.04 -0.04 26 8 0.25 -0.09 0.08 -0.13 0.09 -0.03 0.01 -0.03 -0.01 27 1 0.17 -0.14 0.08 -0.13 0.10 -0.03 -0.94 0.13 -0.10 28 1 -0.06 0.02 -0.05 0.02 0.06 -0.01 0.00 -0.02 -0.01 13 14 15 A A A Frequencies -- 413.7986 424.9119 445.7613 Red. masses -- 3.2370 2.7275 2.9662 Frc consts -- 0.3266 0.2901 0.3473 IR Inten -- 5.0716 20.7992 0.3693 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.07 -0.03 0.05 0.04 0.02 0.00 -0.11 0.10 2 6 -0.06 -0.11 -0.04 0.04 0.06 0.03 0.13 0.02 0.01 3 6 -0.02 -0.02 0.10 0.02 0.01 -0.06 0.09 0.06 -0.14 4 6 0.05 -0.01 0.01 -0.03 0.01 -0.01 -0.04 -0.01 0.00 5 1 -0.03 0.01 -0.13 0.02 -0.01 0.07 0.07 -0.14 0.16 6 1 0.20 0.02 -0.02 -0.12 -0.01 0.01 -0.22 0.00 0.02 7 1 0.07 -0.02 0.07 -0.05 0.01 -0.03 -0.16 0.02 -0.01 8 1 0.09 0.19 0.07 -0.05 -0.10 -0.04 0.01 -0.09 -0.11 9 1 -0.10 -0.03 0.32 0.05 0.02 -0.17 0.14 0.07 -0.27 10 6 0.04 0.03 -0.08 -0.02 -0.02 0.04 -0.07 0.00 0.02 11 1 0.12 0.11 -0.06 -0.08 -0.08 0.04 -0.23 -0.03 0.18 12 1 0.09 0.06 -0.26 -0.04 -0.04 0.13 -0.14 -0.01 0.13 13 1 0.10 0.09 0.08 -0.06 -0.04 -0.05 -0.18 0.01 -0.24 14 1 -0.05 -0.12 -0.01 0.02 0.07 0.00 0.23 -0.01 0.03 15 6 -0.03 0.06 0.02 0.03 -0.04 -0.02 0.01 0.01 0.17 16 6 0.02 0.07 0.15 0.06 -0.10 0.15 -0.04 0.07 -0.03 17 6 -0.02 0.06 -0.11 -0.04 0.01 -0.14 -0.03 0.04 -0.07 18 6 0.08 0.01 -0.03 -0.05 0.00 0.00 0.07 -0.02 0.11 19 6 0.13 -0.01 0.10 -0.02 -0.04 0.17 0.03 0.03 -0.08 20 6 0.03 0.09 -0.11 -0.08 -0.01 -0.15 0.01 0.06 -0.05 21 1 0.05 0.19 -0.26 -0.16 -0.01 -0.32 0.03 0.14 -0.19 22 1 0.18 -0.04 0.22 0.02 -0.07 0.33 0.01 0.05 -0.21 23 1 0.09 -0.02 -0.06 -0.07 0.03 -0.01 0.11 -0.08 0.22 24 1 -0.12 0.04 -0.25 -0.05 0.09 -0.32 -0.11 0.02 -0.19 25 1 0.05 0.04 0.27 0.08 -0.11 0.31 -0.07 0.09 -0.14 26 8 -0.15 -0.10 0.02 0.09 0.05 -0.01 -0.07 -0.11 0.00 27 1 0.11 -0.20 0.05 -0.46 0.18 -0.07 -0.06 -0.05 -0.01 28 1 -0.11 -0.07 -0.04 0.07 0.03 0.02 -0.12 -0.17 0.09 16 17 18 A A A Frequencies -- 502.4867 630.6359 635.5046 Red. masses -- 3.1167 4.0521 6.3719 Frc consts -- 0.4637 0.9495 1.5162 IR Inten -- 6.4860 18.4973 0.0706 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 0.07 -0.21 0.02 -0.04 0.02 -0.01 -0.01 2 6 -0.08 -0.05 -0.05 -0.10 0.21 -0.03 0.00 0.00 0.00 3 6 -0.07 -0.05 0.08 0.04 0.01 0.00 0.00 0.00 0.00 4 6 0.02 0.01 0.01 0.09 -0.05 0.02 0.00 0.00 0.00 5 1 -0.06 0.10 -0.11 0.05 0.02 -0.02 0.00 0.00 0.00 6 1 0.13 0.03 -0.02 0.15 -0.09 0.02 -0.01 0.00 0.00 7 1 0.11 -0.02 0.03 0.13 -0.05 -0.03 -0.01 0.00 0.00 8 1 0.02 0.12 0.06 0.04 -0.14 0.02 0.00 0.00 0.00 9 1 -0.13 -0.05 0.25 0.20 0.00 -0.16 -0.01 0.00 0.00 10 6 0.00 0.01 -0.10 0.00 0.02 0.04 0.00 0.00 0.00 11 1 0.06 0.07 -0.10 0.05 -0.18 -0.30 0.00 0.00 0.00 12 1 0.04 0.04 -0.26 0.06 -0.09 0.33 0.00 0.00 0.00 13 1 0.04 0.07 0.03 0.05 -0.12 0.15 0.00 0.00 0.00 14 1 -0.20 -0.01 -0.11 -0.03 0.18 0.05 -0.02 0.00 0.00 15 6 0.07 -0.10 0.22 -0.18 -0.06 0.04 -0.01 0.14 0.04 16 6 0.04 -0.05 -0.03 -0.02 0.10 0.03 0.18 0.25 0.01 17 6 0.01 0.02 -0.11 0.01 0.10 0.02 0.29 -0.17 -0.12 18 6 0.05 -0.02 0.15 0.18 0.05 -0.04 0.01 -0.14 -0.03 19 6 -0.05 0.00 -0.10 0.01 -0.14 -0.03 -0.19 -0.28 -0.01 20 6 -0.01 -0.07 -0.02 -0.01 -0.14 -0.03 -0.27 0.16 0.11 21 1 -0.09 -0.05 -0.22 0.10 -0.02 -0.07 -0.16 0.26 0.09 22 1 -0.16 0.06 -0.30 -0.17 -0.09 0.01 -0.01 -0.32 -0.09 23 1 0.06 0.00 0.24 0.16 0.09 -0.06 -0.08 0.26 0.08 24 1 -0.02 0.09 -0.33 -0.11 -0.01 0.01 0.18 -0.27 -0.13 25 1 0.04 -0.03 -0.23 0.12 0.07 -0.08 -0.01 0.30 0.06 26 8 0.06 0.11 -0.03 0.12 -0.06 0.02 -0.02 0.02 0.01 27 1 -0.01 0.25 -0.05 -0.18 -0.08 0.01 -0.06 -0.01 0.01 28 1 -0.16 0.09 0.05 -0.31 0.01 -0.06 0.03 0.00 -0.01 19 20 21 A A A Frequencies -- 657.6838 716.8255 750.7815 Red. masses -- 2.8851 2.0780 1.7931 Frc consts -- 0.7353 0.6291 0.5955 IR Inten -- 7.5623 18.8123 22.4277 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.22 0.00 0.00 0.00 0.01 0.02 -0.07 2 6 0.06 -0.14 0.01 -0.01 0.04 -0.01 0.03 -0.10 0.01 3 6 0.03 0.01 -0.05 -0.01 0.00 0.01 0.03 0.00 -0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 5 1 0.05 -0.08 0.07 -0.02 0.03 -0.02 0.07 -0.08 0.09 6 1 -0.10 0.07 0.00 0.03 -0.01 0.00 -0.14 0.09 -0.01 7 1 -0.05 0.01 0.06 0.02 0.00 -0.01 -0.04 0.01 0.07 8 1 0.05 0.15 -0.06 -0.01 -0.03 0.02 0.03 0.16 -0.07 9 1 -0.05 0.00 0.11 0.01 0.00 -0.02 -0.03 -0.01 0.12 10 6 0.00 -0.02 -0.05 0.00 0.01 -0.01 0.01 -0.01 0.08 11 1 -0.08 0.14 0.27 0.01 -0.03 -0.08 -0.02 0.07 0.22 12 1 -0.07 0.07 -0.30 0.01 -0.01 0.05 -0.02 0.03 -0.04 13 1 -0.07 0.12 -0.19 0.01 -0.02 0.01 -0.02 0.05 0.04 14 1 0.04 -0.12 -0.08 -0.04 0.04 0.00 0.02 -0.10 0.02 15 6 -0.10 -0.03 -0.01 0.06 -0.02 0.12 -0.06 0.01 -0.09 16 6 -0.04 0.07 -0.06 -0.01 0.00 -0.10 -0.01 0.03 0.07 17 6 0.02 0.04 0.08 0.05 -0.05 0.14 -0.03 0.04 0.03 18 6 0.07 0.05 -0.12 -0.06 0.01 -0.08 0.07 -0.01 0.07 19 6 0.01 -0.10 0.05 0.04 0.00 0.15 -0.01 -0.05 0.00 20 6 -0.03 -0.07 -0.10 -0.02 0.04 -0.08 0.01 -0.06 0.06 21 1 0.06 -0.05 0.04 -0.14 0.13 -0.49 -0.04 0.03 -0.21 22 1 -0.03 -0.12 0.31 -0.01 0.05 -0.16 -0.20 0.06 -0.43 23 1 0.08 0.06 -0.03 -0.18 0.10 -0.52 -0.07 0.10 -0.43 24 1 0.02 -0.06 0.32 0.00 0.03 -0.14 -0.20 0.08 -0.42 25 1 0.09 0.02 0.04 -0.12 0.06 -0.47 -0.03 0.06 -0.17 26 8 0.01 0.09 -0.03 0.00 -0.02 0.00 0.00 0.06 0.00 27 1 0.09 0.40 -0.08 0.02 -0.05 0.01 0.03 -0.04 0.02 28 1 -0.05 -0.01 0.22 -0.06 -0.02 -0.01 0.10 0.07 -0.07 22 23 24 A A A Frequencies -- 784.7417 826.1197 828.7083 Red. masses -- 1.3708 2.1499 2.8953 Frc consts -- 0.4974 0.8645 1.1715 IR Inten -- 4.8894 5.0424 4.0806 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.02 0.01 -0.02 0.17 0.19 -0.01 -0.13 2 6 -0.04 0.00 -0.03 0.02 0.13 0.03 0.13 0.04 0.01 3 6 0.02 -0.04 -0.10 -0.04 -0.05 0.01 -0.07 -0.10 0.07 4 6 0.02 -0.03 -0.02 -0.03 -0.02 0.00 -0.11 0.03 -0.02 5 1 0.12 0.02 0.18 -0.09 0.22 -0.02 -0.21 0.29 -0.11 6 1 -0.25 0.33 -0.04 -0.04 0.20 -0.04 -0.05 0.19 -0.06 7 1 0.23 -0.11 0.27 0.28 -0.11 0.14 0.19 -0.05 0.07 8 1 0.07 0.50 -0.17 -0.07 0.19 -0.02 -0.08 0.10 0.05 9 1 0.10 -0.13 0.42 0.16 -0.13 0.22 0.02 -0.15 0.24 10 6 -0.01 0.02 0.09 0.02 0.01 -0.14 0.04 0.02 -0.04 11 1 -0.01 -0.02 0.04 -0.06 -0.10 -0.19 -0.07 -0.07 -0.02 12 1 -0.02 0.00 0.16 -0.05 -0.03 0.11 -0.07 -0.01 0.22 13 1 0.00 -0.03 0.10 -0.03 -0.10 -0.32 -0.04 -0.11 -0.31 14 1 -0.12 0.01 0.06 -0.05 0.13 0.06 0.05 0.04 0.12 15 6 0.02 -0.01 0.04 -0.03 0.03 -0.13 0.03 -0.02 0.10 16 6 0.01 -0.02 -0.02 0.01 -0.01 0.01 -0.06 0.08 0.02 17 6 0.02 -0.02 -0.01 0.02 -0.01 0.00 -0.10 0.09 0.04 18 6 -0.03 0.00 -0.02 0.01 -0.02 0.07 0.05 0.02 -0.06 19 6 0.01 0.03 0.00 0.01 0.02 0.01 -0.03 -0.11 -0.02 20 6 0.00 0.02 -0.01 0.01 0.01 0.03 -0.03 -0.05 -0.03 21 1 -0.01 0.00 0.02 0.02 -0.01 0.07 0.01 -0.02 -0.06 22 1 0.07 -0.01 0.11 -0.04 0.07 -0.24 -0.10 -0.12 0.18 23 1 0.01 -0.03 0.13 -0.10 0.07 -0.32 0.13 -0.06 0.20 24 1 0.08 -0.02 0.10 -0.03 0.04 -0.22 -0.17 -0.05 0.19 25 1 0.01 -0.02 0.01 0.02 -0.02 0.11 -0.06 0.09 -0.06 26 8 0.01 -0.01 0.00 0.00 -0.07 -0.01 -0.02 0.02 0.01 27 1 -0.03 -0.04 0.00 0.03 0.17 -0.05 -0.04 -0.21 0.05 28 1 -0.11 0.02 -0.03 0.13 -0.13 0.20 0.21 0.01 -0.12 25 26 27 A A A Frequencies -- 864.8267 924.1365 931.6253 Red. masses -- 1.2487 2.1062 1.4590 Frc consts -- 0.5503 1.0598 0.7461 IR Inten -- 0.2959 11.1803 3.1565 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.18 -0.01 0.06 0.05 0.00 -0.02 2 6 0.00 0.00 0.00 -0.13 0.04 0.03 -0.02 0.00 -0.02 3 6 0.00 0.00 0.00 0.02 0.05 -0.05 0.01 0.00 0.00 4 6 0.00 0.00 0.00 0.07 -0.02 -0.02 0.00 0.00 0.00 5 1 0.00 -0.01 0.00 0.23 -0.21 0.19 0.01 -0.02 0.01 6 1 0.00 -0.01 0.00 -0.15 0.03 0.01 -0.01 0.00 0.00 7 1 -0.01 0.00 0.00 -0.07 0.01 0.07 -0.02 0.01 0.00 8 1 0.00 0.00 0.00 -0.10 0.09 -0.05 0.01 0.00 -0.01 9 1 0.00 0.00 0.00 0.00 0.05 -0.04 -0.01 0.00 0.00 10 6 0.00 0.00 0.00 -0.08 -0.01 -0.04 -0.02 0.00 0.03 11 1 0.00 0.00 0.00 0.15 0.01 -0.31 0.04 0.01 -0.04 12 1 0.00 0.00 0.00 0.14 -0.03 -0.23 0.04 0.00 -0.02 13 1 0.00 0.00 0.00 0.08 0.06 0.40 0.02 0.02 0.15 14 1 -0.02 0.01 0.00 -0.26 0.11 -0.14 -0.02 0.01 -0.05 15 6 0.00 0.00 0.00 0.05 0.01 -0.01 0.04 -0.01 0.07 16 6 -0.02 0.01 -0.06 -0.02 0.03 0.03 -0.03 0.02 -0.08 17 6 -0.02 0.02 -0.07 -0.06 0.05 0.04 -0.02 0.02 -0.01 18 6 0.00 0.01 -0.01 0.02 0.01 -0.03 0.04 -0.02 0.09 19 6 0.02 -0.02 0.07 -0.02 -0.06 -0.01 0.00 -0.02 0.01 20 6 0.02 -0.02 0.08 -0.01 -0.02 0.02 -0.03 0.02 -0.09 21 1 -0.13 0.12 -0.50 -0.06 -0.01 -0.11 0.12 -0.13 0.50 22 1 -0.13 0.10 -0.44 -0.05 -0.06 0.06 -0.05 0.00 -0.07 23 1 0.02 -0.01 0.07 0.07 -0.05 0.13 -0.13 0.12 -0.57 24 1 0.14 -0.10 0.50 -0.14 0.00 -0.02 0.00 -0.03 0.14 25 1 0.09 -0.07 0.42 -0.06 0.06 -0.11 0.08 -0.07 0.50 26 8 0.00 0.00 0.00 -0.03 -0.05 -0.01 -0.01 0.00 0.00 27 1 -0.03 0.00 0.00 0.03 0.02 -0.02 -0.04 -0.04 0.00 28 1 0.01 0.00 0.00 0.37 -0.09 0.10 -0.02 0.02 -0.03 28 29 30 A A A Frequencies -- 971.1148 972.0769 996.6518 Red. masses -- 1.3152 1.3317 1.2584 Frc consts -- 0.7308 0.7414 0.7365 IR Inten -- 2.7632 7.4427 0.2441 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 -0.01 -0.03 -0.02 -0.01 0.00 0.00 2 6 0.00 0.02 -0.01 -0.01 -0.04 0.05 0.00 0.01 0.02 3 6 0.02 0.00 0.01 -0.04 0.01 -0.02 0.00 0.01 0.01 4 6 -0.03 -0.01 -0.01 0.08 0.00 0.01 0.00 -0.01 -0.01 5 1 -0.08 0.13 -0.04 0.20 -0.27 0.12 0.02 0.00 0.02 6 1 0.00 0.08 -0.03 -0.04 -0.12 0.05 -0.03 0.03 -0.01 7 1 0.11 -0.04 0.03 -0.20 0.06 -0.02 0.03 -0.02 0.03 8 1 -0.02 -0.04 0.02 -0.04 0.09 -0.03 -0.06 0.00 0.01 9 1 0.18 -0.03 -0.04 -0.34 0.07 0.06 0.04 0.00 -0.02 10 6 -0.02 -0.03 0.02 0.03 0.05 -0.06 0.00 -0.01 -0.01 11 1 0.04 0.08 0.10 -0.07 -0.16 -0.23 0.01 0.01 0.01 12 1 0.03 0.02 -0.19 -0.04 -0.04 0.33 0.01 0.00 -0.06 13 1 0.01 0.09 0.12 -0.01 -0.17 -0.24 0.00 0.02 0.00 14 1 0.08 0.03 -0.19 -0.10 -0.08 0.39 0.03 0.01 -0.01 15 6 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 16 6 0.03 -0.01 0.08 0.01 0.00 0.03 0.02 0.01 0.05 17 6 -0.02 0.01 -0.06 -0.01 0.01 -0.03 -0.02 0.01 -0.08 18 6 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 -0.02 0.08 19 6 0.03 -0.02 0.08 0.01 0.00 0.04 -0.01 0.02 -0.06 20 6 -0.02 0.01 -0.07 -0.01 0.01 -0.04 0.02 -0.01 0.02 21 1 0.10 -0.10 0.38 0.06 -0.05 0.22 -0.05 0.05 -0.24 22 1 -0.12 0.10 -0.48 -0.05 0.05 -0.21 0.13 -0.09 0.42 23 1 0.03 -0.04 0.13 0.00 -0.02 0.01 -0.15 0.09 -0.48 24 1 0.07 -0.07 0.31 0.04 -0.04 0.18 0.14 -0.11 0.52 25 1 -0.08 0.07 -0.45 -0.03 0.03 -0.21 -0.05 0.07 -0.37 26 8 0.00 -0.02 0.00 0.00 0.04 0.00 0.00 0.00 0.00 27 1 0.03 0.00 0.00 0.00 -0.01 0.02 0.01 -0.01 0.01 28 1 0.02 0.00 0.01 0.01 -0.02 -0.01 0.02 -0.02 0.00 31 32 33 A A A Frequencies -- 1006.9451 1018.0388 1033.5523 Red. masses -- 1.7371 5.4997 2.0891 Frc consts -- 1.0377 3.3583 1.3148 IR Inten -- 14.5819 0.1379 18.8220 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.06 0.07 0.03 -0.01 0.03 -0.01 0.14 -0.03 2 6 -0.03 -0.01 -0.12 -0.02 0.00 -0.04 0.02 0.06 0.01 3 6 0.03 -0.05 -0.05 0.02 -0.02 -0.02 -0.15 0.06 -0.01 4 6 -0.03 0.05 0.05 -0.02 0.02 0.01 0.11 -0.07 0.03 5 1 -0.16 0.02 -0.21 -0.06 0.02 -0.07 0.18 -0.17 0.13 6 1 0.25 -0.23 0.04 0.07 -0.06 0.01 0.00 -0.07 0.05 7 1 -0.16 0.11 -0.22 -0.05 0.04 -0.07 0.04 -0.06 0.09 8 1 0.51 0.02 -0.08 0.18 0.01 -0.03 -0.31 0.08 0.00 9 1 -0.22 -0.01 0.12 -0.05 -0.01 0.04 -0.24 0.09 -0.04 10 6 0.03 0.04 0.09 -0.01 0.02 0.03 0.09 -0.06 0.01 11 1 -0.07 -0.02 0.12 0.01 -0.02 -0.05 -0.10 0.14 0.52 12 1 -0.09 0.03 0.28 0.00 0.00 0.09 -0.15 0.08 -0.18 13 1 -0.03 -0.05 -0.10 0.01 -0.02 0.06 -0.08 0.10 -0.37 14 1 -0.35 0.06 -0.05 -0.07 0.00 0.00 -0.13 0.14 -0.24 15 6 0.02 0.01 -0.03 0.00 0.00 0.00 0.03 0.02 0.02 16 6 0.00 -0.03 0.02 0.08 0.37 0.04 0.00 0.01 -0.01 17 6 -0.02 0.02 -0.01 0.03 -0.06 0.00 0.00 0.01 0.00 18 6 0.03 0.01 0.00 -0.31 -0.09 0.06 -0.02 0.01 0.01 19 6 -0.01 -0.03 -0.01 0.01 0.06 0.02 -0.01 -0.03 0.00 20 6 -0.02 0.01 0.01 0.22 -0.27 -0.13 0.02 -0.02 -0.02 21 1 -0.04 0.00 -0.01 0.15 -0.37 -0.08 0.03 -0.04 0.03 22 1 -0.01 -0.04 0.03 -0.07 0.08 -0.01 -0.05 -0.02 -0.01 23 1 0.01 0.02 -0.06 -0.30 -0.11 0.11 -0.03 0.05 0.02 24 1 0.00 -0.01 0.11 -0.06 -0.08 -0.09 0.01 0.02 -0.01 25 1 -0.04 0.00 -0.16 0.00 0.39 0.19 -0.03 0.01 0.06 26 8 -0.02 -0.08 -0.01 -0.01 -0.01 0.00 -0.01 -0.11 -0.01 27 1 0.03 0.13 -0.05 -0.02 0.03 -0.01 0.01 -0.10 -0.02 28 1 0.04 0.09 0.06 0.01 0.01 0.02 0.02 0.06 -0.02 34 35 36 A A A Frequencies -- 1060.4717 1064.5704 1105.9691 Red. masses -- 2.2646 2.8139 1.6287 Frc consts -- 1.5005 1.8789 1.1738 IR Inten -- 4.4641 15.6540 27.8089 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.01 -0.06 0.17 -0.01 -0.02 -0.06 -0.03 2 6 0.00 -0.01 -0.03 0.01 -0.02 0.09 -0.06 0.07 0.04 3 6 -0.04 0.04 -0.03 0.15 -0.13 0.11 0.04 -0.04 0.00 4 6 0.01 -0.04 0.04 -0.04 0.13 -0.12 0.00 0.04 -0.01 5 1 -0.06 0.08 -0.05 0.17 -0.20 0.16 0.02 -0.06 -0.01 6 1 0.12 -0.03 0.02 -0.42 0.16 -0.07 -0.03 -0.03 0.00 7 1 0.14 -0.07 0.01 -0.41 0.20 -0.02 -0.14 0.08 -0.06 8 1 -0.01 0.03 -0.03 -0.02 -0.12 0.12 0.15 0.01 -0.01 9 1 -0.01 0.03 -0.03 0.14 -0.12 0.07 0.03 -0.04 0.06 10 6 -0.01 0.01 0.02 0.00 -0.02 -0.06 0.05 -0.06 -0.01 11 1 0.00 -0.02 -0.04 0.01 -0.01 -0.05 -0.05 0.08 0.28 12 1 0.01 0.00 0.05 0.02 -0.02 -0.07 -0.10 0.04 -0.19 13 1 0.00 -0.01 0.04 0.01 -0.02 -0.04 -0.05 0.07 -0.21 14 1 0.16 -0.05 0.01 -0.20 0.02 0.16 -0.31 0.14 -0.05 15 6 0.03 0.01 -0.02 0.00 0.03 0.01 -0.03 -0.05 0.01 16 6 0.07 -0.03 -0.03 0.01 -0.03 -0.01 0.06 0.04 -0.02 17 6 -0.07 0.16 0.06 0.01 0.04 0.01 -0.03 0.03 0.02 18 6 -0.14 -0.04 0.03 -0.06 0.01 0.02 -0.01 -0.06 -0.01 19 6 0.02 -0.18 -0.04 0.00 -0.08 -0.01 0.04 0.05 0.00 20 6 0.04 0.06 0.00 0.04 0.00 -0.02 -0.07 0.02 0.02 21 1 0.27 0.28 -0.01 0.18 0.10 0.03 -0.20 -0.11 0.05 22 1 0.36 -0.27 -0.17 0.06 -0.10 -0.06 0.26 0.00 -0.07 23 1 -0.16 -0.04 0.04 -0.09 0.12 0.05 0.07 -0.37 -0.09 24 1 0.18 0.43 0.01 0.14 0.18 -0.01 -0.11 -0.02 0.00 25 1 0.38 -0.11 -0.07 0.06 -0.05 0.00 0.39 -0.05 -0.03 26 8 0.00 0.03 0.00 -0.01 -0.11 -0.02 0.02 0.05 0.01 27 1 -0.02 0.05 0.00 0.00 0.01 -0.04 -0.06 -0.20 0.05 28 1 -0.05 0.00 0.00 -0.12 0.17 -0.03 0.14 -0.26 0.03 37 38 39 A A A Frequencies -- 1121.0845 1158.5775 1192.8651 Red. masses -- 1.6015 2.3021 1.0988 Frc consts -- 1.1859 1.8206 0.9212 IR Inten -- 12.7064 10.4052 0.1662 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.03 -0.05 0.13 -0.04 0.00 0.00 0.00 2 6 -0.07 0.04 0.07 -0.07 -0.10 0.16 0.00 0.00 0.00 3 6 0.04 0.00 -0.06 0.06 0.11 -0.09 0.00 0.00 0.00 4 6 -0.02 0.01 0.03 -0.05 -0.05 0.06 0.00 0.00 0.00 5 1 -0.09 0.05 -0.09 -0.21 0.24 -0.15 0.00 0.00 0.00 6 1 0.13 -0.07 0.01 0.26 0.00 0.00 -0.01 0.01 0.00 7 1 0.00 0.02 -0.08 0.26 -0.11 -0.03 0.01 0.00 0.01 8 1 0.23 0.05 -0.07 0.16 0.02 -0.09 -0.01 -0.01 0.01 9 1 0.08 -0.02 0.04 0.30 0.05 -0.10 0.01 0.00 -0.01 10 6 0.03 -0.05 -0.03 0.01 -0.02 -0.07 0.00 0.00 0.00 11 1 -0.03 0.05 0.17 -0.04 -0.05 -0.05 0.00 0.00 0.00 12 1 -0.06 0.02 -0.18 -0.01 -0.01 -0.06 0.00 0.00 0.02 13 1 -0.03 0.05 -0.14 -0.01 -0.04 -0.13 0.00 -0.01 -0.01 14 1 -0.19 0.06 0.10 0.00 -0.17 0.48 -0.01 0.00 -0.01 15 6 -0.01 0.03 0.03 0.09 0.02 0.02 0.01 0.00 0.00 16 6 -0.06 -0.05 0.01 0.04 0.02 -0.02 0.01 -0.01 -0.01 17 6 0.04 -0.03 -0.02 -0.04 0.02 0.01 -0.04 -0.03 0.00 18 6 -0.02 0.06 0.02 0.02 -0.02 -0.01 -0.01 0.06 0.02 19 6 -0.02 -0.05 0.00 -0.01 0.00 0.00 0.04 -0.01 -0.01 20 6 0.07 -0.01 -0.03 -0.03 -0.02 0.00 0.00 -0.01 0.00 21 1 0.28 0.16 0.01 -0.18 -0.18 0.03 -0.13 -0.12 0.00 22 1 -0.15 -0.02 0.03 -0.03 0.00 0.02 0.43 -0.11 -0.14 23 1 -0.09 0.39 0.11 0.05 -0.16 -0.05 -0.14 0.62 0.17 24 1 0.19 0.10 -0.02 -0.14 -0.08 0.02 -0.37 -0.36 0.02 25 1 -0.32 0.01 0.07 0.08 0.01 0.03 0.18 -0.05 -0.04 26 8 0.01 0.06 0.01 -0.01 -0.06 -0.01 0.00 0.00 0.00 27 1 -0.03 -0.29 0.07 0.02 0.09 -0.04 -0.01 -0.01 0.00 28 1 0.17 -0.34 0.04 0.11 0.19 -0.02 -0.01 -0.01 0.00 40 41 42 A A A Frequencies -- 1201.3603 1214.7690 1219.5419 Red. masses -- 2.0569 1.4645 1.7337 Frc consts -- 1.7491 1.2733 1.5192 IR Inten -- 7.3636 6.8749 5.5692 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 -0.03 0.07 0.00 -0.03 0.08 0.03 -0.03 2 6 0.15 0.06 0.09 -0.07 -0.03 -0.02 -0.01 -0.03 0.01 3 6 -0.05 -0.07 -0.11 0.02 0.04 0.02 0.01 0.04 0.00 4 6 0.01 0.03 0.08 -0.01 -0.02 -0.02 -0.01 -0.02 0.00 5 1 -0.10 -0.05 -0.14 0.01 0.04 0.04 -0.02 0.05 0.00 6 1 0.23 -0.24 0.09 -0.05 0.08 -0.03 0.02 0.04 -0.01 7 1 -0.11 0.09 -0.18 0.07 -0.05 0.06 0.08 -0.04 0.03 8 1 0.00 0.27 -0.15 0.04 -0.09 0.03 0.00 -0.03 0.01 9 1 -0.23 -0.08 0.25 0.07 0.04 -0.09 0.01 0.04 -0.06 10 6 -0.10 -0.05 -0.03 0.04 0.01 0.01 0.01 0.02 0.00 11 1 0.16 0.08 -0.17 -0.06 -0.03 0.06 -0.02 -0.03 -0.03 12 1 0.17 -0.06 -0.31 -0.07 0.02 0.09 -0.01 0.00 0.07 13 1 0.02 0.09 0.31 -0.01 -0.03 -0.12 0.00 -0.03 -0.03 14 1 0.09 0.06 0.15 -0.03 -0.03 -0.01 -0.07 -0.02 -0.01 15 6 -0.10 -0.04 0.02 -0.11 -0.05 0.04 -0.15 -0.07 0.05 16 6 0.00 -0.01 -0.01 0.01 -0.01 -0.01 -0.08 0.01 0.02 17 6 0.02 -0.02 -0.01 0.02 -0.04 -0.01 0.08 0.01 -0.02 18 6 -0.01 -0.01 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.00 19 6 0.01 0.04 0.01 -0.02 0.04 0.01 0.07 0.04 -0.01 20 6 -0.01 0.01 0.00 0.03 0.04 0.00 -0.05 -0.03 0.00 21 1 0.15 0.17 -0.01 0.42 0.41 0.00 -0.16 -0.12 0.02 22 1 0.01 0.04 0.01 -0.26 0.10 0.09 0.59 -0.09 -0.17 23 1 -0.01 0.00 0.00 -0.03 0.03 0.01 -0.02 0.05 0.01 24 1 -0.03 -0.07 -0.01 -0.15 -0.21 -0.01 0.41 0.33 -0.04 25 1 0.27 -0.08 -0.06 0.46 -0.13 -0.10 -0.25 0.05 0.07 26 8 0.00 -0.03 -0.01 -0.01 -0.02 0.00 0.00 -0.02 0.00 27 1 -0.02 -0.06 0.00 0.01 0.18 -0.04 0.03 0.10 -0.03 28 1 0.00 0.09 -0.03 0.27 0.18 -0.02 0.29 0.17 -0.01 43 44 45 A A A Frequencies -- 1251.6836 1297.6740 1314.9023 Red. masses -- 1.4531 1.2574 1.2737 Frc consts -- 1.3413 1.2475 1.2975 IR Inten -- 19.4779 1.6490 5.7783 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.11 0.05 -0.03 0.04 0.00 -0.12 0.03 -0.01 2 6 0.04 -0.08 0.00 -0.05 -0.04 0.01 0.04 0.02 0.00 3 6 0.02 0.04 0.01 -0.05 -0.05 -0.03 -0.01 -0.01 0.02 4 6 -0.02 -0.04 -0.01 0.03 0.06 0.03 -0.01 -0.03 -0.04 5 1 -0.04 0.09 0.01 0.03 -0.14 -0.05 0.03 0.04 0.05 6 1 0.01 0.08 -0.03 0.05 -0.19 0.07 -0.10 0.12 -0.05 7 1 0.11 -0.07 0.05 -0.15 0.11 -0.10 0.07 -0.07 0.10 8 1 -0.03 -0.06 0.03 -0.15 0.11 -0.04 0.42 -0.13 0.01 9 1 -0.12 0.09 -0.08 0.47 -0.19 0.10 -0.43 0.10 0.01 10 6 -0.02 0.05 -0.01 0.02 0.05 0.00 -0.03 0.00 -0.01 11 1 -0.01 -0.02 -0.12 -0.07 -0.06 -0.05 0.03 0.03 -0.04 12 1 0.06 -0.03 0.19 -0.02 0.01 0.18 0.05 -0.03 0.03 13 1 0.03 -0.09 0.06 0.01 -0.09 -0.05 0.02 0.01 0.10 14 1 -0.21 0.02 -0.20 0.42 -0.09 -0.37 0.20 0.00 -0.08 15 6 -0.06 0.04 0.01 0.00 0.01 0.02 0.04 -0.02 0.02 16 6 0.02 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 17 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 20 6 -0.01 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 21 1 -0.01 -0.03 0.01 -0.02 -0.02 0.00 0.02 0.02 0.01 22 1 -0.06 0.02 0.02 0.00 0.00 0.01 0.01 -0.01 0.00 23 1 0.01 -0.07 -0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 24 1 0.05 0.02 -0.01 0.01 0.01 0.00 -0.05 -0.04 0.01 25 1 0.22 -0.07 -0.06 0.03 -0.01 0.01 -0.06 0.02 0.04 26 8 0.00 0.02 -0.03 0.00 0.00 -0.01 0.01 -0.01 0.00 27 1 -0.14 -0.65 0.09 -0.02 -0.09 0.01 0.02 0.03 0.00 28 1 -0.14 -0.42 0.10 0.37 -0.15 0.09 0.65 -0.15 0.13 46 47 48 A A A Frequencies -- 1341.7670 1355.8242 1367.1346 Red. masses -- 2.1725 1.4710 1.9878 Frc consts -- 2.3044 1.5932 2.1890 IR Inten -- 1.6977 1.0608 0.5774 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 0.00 -0.05 -0.07 -0.06 -0.01 -0.01 -0.01 2 6 -0.05 0.05 -0.03 0.05 -0.01 0.04 0.00 -0.01 0.00 3 6 -0.07 -0.01 0.02 0.07 -0.01 -0.01 0.05 -0.01 -0.01 4 6 0.02 0.00 -0.04 -0.02 -0.01 0.03 -0.01 0.00 0.02 5 1 0.09 -0.07 0.07 -0.08 0.07 -0.06 -0.05 0.04 -0.04 6 1 -0.09 0.01 -0.02 0.06 0.02 0.01 0.04 0.02 0.01 7 1 -0.01 -0.01 0.08 0.01 0.00 -0.07 0.00 0.00 -0.05 8 1 0.44 -0.10 0.00 -0.33 0.08 0.00 -0.26 0.06 0.00 9 1 0.01 -0.02 0.01 -0.16 0.05 0.01 -0.10 0.03 0.00 10 6 0.00 -0.04 0.01 0.00 0.03 0.00 0.01 0.01 0.00 11 1 0.03 0.03 0.05 -0.01 -0.04 -0.07 -0.02 -0.01 0.00 12 1 -0.03 0.01 -0.13 0.01 0.00 0.06 -0.02 0.00 0.05 13 1 -0.02 0.08 -0.02 0.01 -0.05 0.00 0.01 -0.01 0.01 14 1 0.47 -0.13 0.33 -0.34 0.14 -0.34 -0.13 0.04 -0.11 15 6 -0.07 0.18 0.05 -0.01 0.11 0.04 -0.01 0.02 0.01 16 6 0.06 -0.04 -0.02 -0.01 -0.01 0.00 0.15 -0.03 -0.04 17 6 -0.06 -0.09 0.00 -0.03 -0.05 0.00 -0.06 -0.05 0.01 18 6 -0.01 0.07 0.02 0.00 0.00 0.00 -0.03 0.14 0.04 19 6 0.10 -0.02 -0.03 0.05 -0.03 -0.02 0.08 -0.01 -0.02 20 6 -0.06 -0.08 0.00 0.01 -0.01 -0.01 -0.12 -0.09 0.01 21 1 -0.17 -0.18 -0.02 -0.20 -0.22 0.03 0.39 0.39 0.00 22 1 -0.18 0.04 0.06 -0.26 0.05 0.08 0.17 -0.03 -0.05 23 1 0.01 -0.03 -0.01 -0.03 0.12 0.04 0.07 -0.32 -0.09 24 1 0.24 0.20 -0.03 0.19 0.17 -0.02 -0.16 -0.14 0.01 25 1 0.25 -0.09 -0.08 0.27 -0.09 -0.07 -0.48 0.14 0.14 26 8 -0.01 -0.01 0.00 0.00 -0.01 0.03 0.00 0.00 0.01 27 1 0.00 0.04 -0.01 0.05 0.36 -0.04 0.04 0.07 -0.01 28 1 -0.07 -0.04 -0.01 0.22 0.03 -0.04 0.07 0.03 -0.01 49 50 51 A A A Frequencies -- 1387.1443 1401.8379 1434.6107 Red. masses -- 1.3462 1.4961 1.2150 Frc consts -- 1.5262 1.7323 1.4733 IR Inten -- 3.0801 2.8237 41.9189 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.04 0.04 0.02 0.02 0.03 0.04 -0.06 2 6 0.03 0.01 -0.15 -0.12 0.04 0.01 0.01 -0.01 0.00 3 6 0.02 0.01 0.02 0.13 -0.05 -0.02 -0.02 0.01 0.00 4 6 0.02 0.00 0.02 -0.02 -0.02 0.03 0.03 -0.01 0.01 5 1 -0.05 0.05 -0.06 -0.10 0.08 -0.09 -0.04 0.07 -0.08 6 1 -0.02 0.01 0.03 0.01 0.10 -0.01 -0.10 0.05 0.01 7 1 -0.09 0.04 -0.06 0.01 -0.01 -0.12 -0.10 0.02 -0.03 8 1 -0.41 0.08 0.03 -0.35 0.11 -0.01 0.05 -0.02 0.00 9 1 0.16 -0.01 -0.07 -0.55 0.10 0.07 0.07 -0.01 0.00 10 6 -0.01 -0.04 -0.02 0.03 -0.01 -0.04 0.00 -0.01 -0.07 11 1 -0.01 0.12 0.21 -0.10 0.02 0.17 -0.09 0.11 0.23 12 1 -0.02 -0.05 0.08 -0.14 0.01 0.13 -0.06 -0.07 0.27 13 1 0.05 0.10 0.22 0.05 0.08 0.07 0.12 0.07 0.29 14 1 -0.16 -0.09 0.60 0.56 -0.10 -0.05 -0.02 -0.01 0.04 15 6 0.00 0.01 0.01 0.00 -0.01 0.00 -0.01 -0.01 0.00 16 6 0.00 0.00 0.00 -0.02 0.00 0.01 -0.01 0.00 0.00 17 6 -0.01 -0.01 0.00 0.01 0.01 0.00 0.02 0.01 0.00 18 6 0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 19 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 20 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 21 1 -0.04 -0.04 0.01 -0.05 -0.04 -0.02 0.03 0.01 0.00 22 1 -0.04 0.01 0.02 0.01 0.00 0.00 0.06 -0.02 -0.02 23 1 -0.01 0.03 0.01 0.00 0.02 0.00 0.01 -0.05 -0.01 24 1 0.03 0.03 0.00 0.01 0.01 0.00 -0.04 -0.04 0.00 25 1 0.06 -0.02 -0.01 0.04 -0.01 -0.02 -0.01 0.00 0.00 26 8 0.00 0.01 -0.02 0.00 0.00 -0.01 -0.01 -0.01 0.05 27 1 -0.04 -0.16 0.02 -0.02 -0.11 0.01 0.06 0.47 -0.04 28 1 0.41 0.00 0.10 -0.10 0.03 0.00 -0.19 -0.64 -0.02 52 53 54 A A A Frequencies -- 1438.7906 1443.0498 1494.5694 Red. masses -- 1.2844 1.2323 2.1975 Frc consts -- 1.5665 1.5119 2.8920 IR Inten -- 14.9984 0.9396 10.5026 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.02 0.00 0.01 -0.01 0.00 0.05 0.00 2 6 0.01 0.00 0.06 0.00 0.00 -0.02 -0.01 -0.01 0.00 3 6 -0.04 0.01 -0.01 0.02 -0.01 0.01 0.00 0.00 0.00 4 6 0.01 0.00 -0.01 -0.10 0.08 -0.04 0.00 0.00 0.00 5 1 0.00 0.00 -0.02 0.21 -0.40 0.31 0.00 0.01 0.00 6 1 -0.06 -0.01 0.01 0.40 -0.36 -0.04 0.00 0.01 0.00 7 1 -0.02 0.00 0.03 0.51 -0.10 0.20 0.00 0.00 -0.01 8 1 0.22 -0.10 -0.01 -0.09 0.00 0.01 0.00 0.01 0.00 9 1 0.08 -0.03 0.07 -0.04 0.00 0.02 0.00 0.00 -0.01 10 6 0.00 -0.01 -0.11 0.00 -0.01 -0.02 0.00 0.00 0.00 11 1 -0.14 0.17 0.34 0.00 0.07 0.09 0.01 -0.01 -0.02 12 1 -0.08 -0.11 0.42 -0.03 -0.03 0.12 0.00 0.00 -0.01 13 1 0.18 0.08 0.40 0.03 0.08 0.09 -0.01 0.00 -0.02 14 1 -0.08 0.07 -0.18 -0.01 0.00 0.04 0.04 -0.02 0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.15 -0.04 16 6 0.01 0.00 0.00 0.00 0.00 0.00 0.08 0.07 -0.01 17 6 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.14 -0.03 0.03 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.12 -0.03 19 6 0.02 0.00 -0.01 0.00 0.00 0.00 0.14 0.04 -0.03 20 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.09 0.04 0.03 21 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.18 0.03 22 1 -0.06 0.02 0.02 0.00 0.00 0.00 -0.37 0.18 0.14 23 1 -0.01 0.04 0.01 0.00 0.00 0.00 -0.14 0.59 0.16 24 1 0.03 0.04 0.00 0.00 0.00 0.00 0.22 0.34 0.01 25 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.16 0.15 0.07 26 8 0.01 0.01 -0.03 0.00 0.00 0.01 0.00 0.00 0.01 27 1 -0.04 -0.21 0.02 0.01 0.08 -0.01 0.01 0.03 0.00 28 1 -0.02 0.49 -0.04 0.01 -0.11 0.01 -0.09 -0.17 0.01 55 56 57 A A A Frequencies -- 1516.1446 1529.0941 1535.3624 Red. masses -- 1.0626 1.0420 1.0633 Frc consts -- 1.4391 1.4354 1.4768 IR Inten -- 0.3726 5.8055 4.3254 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 0.00 2 6 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.02 -0.02 0.01 3 6 -0.01 0.04 -0.04 0.00 -0.02 0.00 -0.02 -0.02 0.03 4 6 -0.01 -0.01 0.01 0.00 -0.02 -0.04 0.00 0.00 0.02 5 1 0.08 -0.07 0.12 0.08 0.47 0.30 -0.02 -0.22 -0.10 6 1 0.14 0.27 -0.06 0.29 -0.17 -0.04 -0.10 0.14 0.01 7 1 -0.02 0.03 -0.28 -0.39 0.03 0.33 0.15 -0.01 -0.21 8 1 -0.11 -0.53 0.05 -0.02 0.13 -0.03 0.12 0.31 -0.02 9 1 0.04 -0.07 0.55 0.01 -0.01 -0.09 0.03 0.03 -0.35 10 6 0.01 -0.02 0.01 0.00 -0.03 0.00 0.03 -0.03 0.00 11 1 0.14 -0.01 -0.16 0.24 0.12 -0.12 0.07 -0.16 -0.26 12 1 -0.20 0.04 0.08 -0.10 -0.03 0.20 -0.48 0.13 0.08 13 1 -0.06 0.31 -0.04 -0.09 0.34 -0.10 -0.02 0.48 0.08 14 1 -0.02 0.00 0.01 0.02 -0.01 -0.04 -0.04 0.01 -0.04 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.03 0.00 28 1 0.01 -0.02 0.01 0.00 0.00 0.00 0.01 0.01 0.00 58 59 60 A A A Frequencies -- 1538.5955 1544.8192 1545.3623 Red. masses -- 1.0561 1.4087 1.4123 Frc consts -- 1.4730 1.9808 1.9872 IR Inten -- 5.4313 5.5321 5.9217 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.02 0.00 -0.01 2 6 -0.01 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.00 3 6 -0.02 -0.02 0.03 0.01 0.01 0.00 0.01 0.01 0.00 4 6 -0.02 -0.02 0.02 0.02 0.02 0.01 0.02 0.02 0.01 5 1 0.13 -0.11 0.25 -0.12 -0.13 -0.28 -0.12 -0.12 -0.27 6 1 0.27 0.44 -0.11 -0.30 -0.15 0.08 -0.29 -0.14 0.08 7 1 -0.02 0.04 -0.45 0.16 -0.03 0.09 0.15 -0.03 0.08 8 1 0.08 0.21 -0.02 -0.03 -0.04 0.01 -0.03 -0.04 0.01 9 1 0.04 0.00 -0.22 -0.02 0.01 0.02 -0.02 0.01 0.04 10 6 -0.03 0.00 -0.01 -0.02 -0.02 0.00 -0.03 -0.02 0.00 11 1 0.18 0.28 0.12 0.35 0.29 -0.04 0.36 0.30 -0.03 12 1 0.33 -0.16 0.15 0.17 -0.13 0.22 0.21 -0.14 0.22 13 1 -0.06 -0.09 -0.15 -0.13 0.19 -0.23 -0.13 0.16 -0.24 14 1 0.02 0.00 -0.02 -0.01 0.00 -0.04 0.02 -0.01 -0.01 15 6 0.00 0.00 0.00 0.07 0.02 -0.02 -0.07 -0.02 0.02 16 6 0.00 0.00 0.00 -0.05 0.04 0.02 0.05 -0.04 -0.02 17 6 0.00 0.00 0.00 -0.05 -0.07 0.00 0.05 0.07 0.00 18 6 0.00 0.00 0.00 0.06 0.01 -0.01 -0.06 -0.01 0.01 19 6 0.00 0.00 0.00 -0.07 0.04 0.03 0.07 -0.04 -0.03 20 6 0.00 0.00 0.00 -0.03 -0.07 -0.01 0.03 0.07 0.01 21 1 0.00 0.00 0.00 0.23 0.17 -0.02 -0.22 -0.17 0.02 22 1 0.01 0.00 0.00 0.25 -0.03 -0.08 -0.25 0.03 0.08 23 1 0.00 0.00 0.00 0.06 0.04 -0.01 -0.06 -0.04 0.01 24 1 0.00 0.00 0.00 0.21 0.17 -0.02 -0.21 -0.17 0.02 25 1 0.00 0.00 0.00 0.24 -0.02 -0.06 -0.24 0.02 0.06 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.01 0.02 0.00 -0.02 0.02 0.00 -0.01 0.02 0.00 28 1 -0.01 0.02 -0.01 -0.03 0.00 0.00 0.02 0.01 0.00 61 62 63 A A A Frequencies -- 1642.4144 1664.3218 3030.2252 Red. masses -- 5.4935 5.5225 1.0735 Frc consts -- 8.7310 9.0128 5.8074 IR Inten -- 0.6025 4.3115 19.9929 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.08 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 -0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.08 -0.56 9 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.13 0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 11 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.05 0.06 -0.04 12 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.12 -0.34 -0.09 13 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.12 0.02 -0.04 14 1 0.04 -0.02 0.02 0.00 0.00 0.00 0.16 0.67 0.12 15 6 0.07 -0.27 -0.08 0.20 0.04 -0.05 0.00 0.00 0.00 16 6 -0.14 0.15 0.07 -0.29 0.00 0.08 0.00 0.00 0.00 17 6 -0.03 -0.22 -0.04 0.24 0.14 -0.04 0.00 0.00 0.00 18 6 -0.07 0.35 0.09 -0.13 -0.04 0.03 0.00 0.00 0.00 19 6 0.10 -0.17 -0.07 0.28 0.01 -0.08 0.00 0.00 0.00 20 6 0.06 0.20 0.03 -0.26 -0.15 0.04 0.00 0.00 0.00 21 1 -0.28 -0.12 0.04 0.24 0.34 0.01 0.02 -0.02 -0.01 22 1 -0.20 -0.12 0.03 -0.30 0.16 0.12 0.00 0.00 0.00 23 1 0.12 -0.47 -0.13 -0.15 -0.03 0.04 0.00 0.00 0.00 24 1 0.25 0.02 -0.07 -0.19 -0.28 0.00 0.00 0.00 0.00 25 1 0.31 0.04 -0.06 0.33 -0.16 -0.11 0.00 0.00 0.00 26 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 28 1 -0.08 -0.08 0.01 -0.05 0.00 0.00 0.01 0.00 -0.03 64 65 66 A A A Frequencies -- 3031.5148 3038.9900 3043.7236 Red. masses -- 1.0708 1.0492 1.0383 Frc consts -- 5.7982 5.7090 5.6676 IR Inten -- 8.0518 25.5637 27.4466 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.04 -0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 3 6 0.00 0.02 -0.05 0.00 0.01 0.02 0.00 0.01 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.00 0.03 -0.04 0.01 5 1 0.07 0.02 -0.04 -0.06 -0.01 0.03 -0.42 -0.10 0.24 6 1 0.00 0.00 -0.01 -0.01 -0.01 -0.05 -0.07 -0.09 -0.47 7 1 -0.01 -0.04 0.00 0.02 0.07 0.01 0.16 0.68 0.09 8 1 0.04 0.10 0.65 -0.01 -0.02 -0.18 0.00 0.00 0.02 9 1 -0.09 -0.37 -0.07 -0.01 -0.05 -0.01 -0.02 -0.08 -0.01 10 6 0.00 0.01 0.00 0.00 -0.03 -0.04 0.00 0.01 0.00 11 1 0.00 0.00 0.00 0.20 -0.23 0.15 -0.01 0.01 -0.01 12 1 -0.03 -0.10 -0.03 0.23 0.67 0.17 -0.04 -0.12 -0.03 13 1 0.01 0.00 -0.01 -0.39 -0.06 0.14 0.05 0.01 -0.02 14 1 0.12 0.51 0.09 0.08 0.34 0.06 0.01 0.04 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.05 -0.04 -0.33 0.00 0.00 0.01 -0.01 0.00 0.04 67 68 69 A A A Frequencies -- 3047.1447 3076.6933 3106.0418 Red. masses -- 1.0826 1.0962 1.0939 Frc consts -- 5.9226 6.1135 6.2176 IR Inten -- 35.1280 11.5940 14.4512 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.08 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 3 6 0.00 -0.01 0.01 -0.02 -0.07 -0.04 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.02 0.02 0.02 0.02 0.01 -0.01 5 1 -0.06 -0.01 0.03 -0.12 -0.02 0.08 -0.20 -0.04 0.11 6 1 0.00 0.00 -0.02 -0.03 -0.04 -0.27 0.01 0.01 0.02 7 1 0.01 0.04 0.00 -0.05 -0.19 -0.02 -0.02 -0.11 -0.02 8 1 -0.01 -0.03 -0.19 0.01 0.04 0.35 0.00 0.00 0.03 9 1 0.04 0.18 0.03 0.19 0.80 0.12 0.01 0.01 0.00 10 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.04 -0.07 0.03 11 1 0.00 0.00 0.00 0.05 -0.06 0.04 -0.27 0.26 -0.19 12 1 0.02 0.05 0.01 -0.01 -0.02 0.00 0.16 0.46 0.13 13 1 -0.01 0.00 0.00 -0.07 -0.01 0.02 0.64 0.07 -0.23 14 1 -0.04 -0.19 -0.03 0.04 0.16 0.03 0.02 0.10 0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 0.01 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.13 -0.11 -0.92 -0.01 0.01 0.07 0.00 0.00 0.01 70 71 72 A A A Frequencies -- 3107.8997 3116.1030 3132.0196 Red. masses -- 1.1004 1.1022 1.1003 Frc consts -- 6.2622 6.3057 6.3595 IR Inten -- 64.1136 49.2551 25.5143 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.03 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 4 6 -0.06 -0.06 0.00 0.02 -0.01 -0.08 0.00 0.01 0.02 5 1 0.52 0.10 -0.30 -0.46 -0.10 0.24 0.08 0.02 -0.04 6 1 0.03 0.03 0.25 0.12 0.13 0.74 -0.03 -0.04 -0.21 7 1 0.14 0.61 0.08 0.04 0.15 0.00 -0.01 -0.05 0.00 8 1 0.01 0.01 0.10 0.01 0.02 0.15 0.00 0.00 -0.03 9 1 0.07 0.30 0.04 0.02 0.11 0.02 0.00 -0.01 0.00 10 6 -0.01 -0.02 0.01 0.03 0.00 0.00 0.08 -0.04 0.02 11 1 -0.07 0.07 -0.05 -0.08 0.09 -0.06 -0.48 0.54 -0.38 12 1 0.04 0.12 0.03 -0.01 -0.04 -0.01 0.03 0.04 0.02 13 1 0.12 0.01 -0.04 -0.22 -0.03 0.08 -0.47 -0.07 0.18 14 1 0.02 0.07 0.01 0.00 0.02 0.00 0.00 0.02 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.00 73 74 75 A A A Frequencies -- 3176.8059 3184.2150 3194.0487 Red. masses -- 1.0847 1.0874 1.0921 Frc consts -- 6.4497 6.4960 6.5644 IR Inten -- 5.7836 2.5014 34.5126 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 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 1 -0.01 -0.03 -0.01 -0.01 -0.02 0.00 0.00 0.02 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 17 6 -0.02 0.02 0.01 0.04 -0.04 -0.02 0.03 -0.03 -0.01 18 6 0.03 0.01 -0.01 -0.03 -0.01 0.01 0.03 0.01 -0.01 19 6 -0.01 -0.05 -0.01 0.00 -0.01 0.00 -0.02 -0.05 -0.01 20 6 -0.03 0.04 0.02 -0.03 0.03 0.02 0.03 -0.03 -0.02 21 1 0.40 -0.43 -0.21 0.34 -0.37 -0.18 -0.33 0.35 0.17 22 1 0.16 0.56 0.08 0.03 0.12 0.02 0.16 0.53 0.07 23 1 -0.38 -0.11 0.08 0.41 0.11 -0.09 -0.36 -0.11 0.08 24 1 0.21 -0.22 -0.10 -0.45 0.47 0.22 -0.32 0.34 0.16 25 1 0.02 0.07 0.01 -0.05 -0.17 -0.02 -0.04 -0.16 -0.02 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 76 77 78 A A A Frequencies -- 3206.1280 3217.6096 3731.5281 Red. masses -- 1.0959 1.0925 1.0654 Frc consts -- 6.6371 6.6641 8.7408 IR Inten -- 29.2262 10.1332 9.2595 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 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 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 -0.02 0.00 0.02 0.08 0.01 0.00 0.00 0.00 17 6 -0.01 0.02 0.01 -0.02 0.02 0.01 0.00 0.00 0.00 18 6 -0.06 -0.02 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 19 6 -0.01 -0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 20 6 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.16 0.17 0.08 -0.02 0.03 0.01 0.00 0.00 0.00 22 1 0.15 0.52 0.07 0.03 0.10 0.01 0.00 0.00 0.00 23 1 0.65 0.18 -0.14 0.16 0.05 -0.03 0.00 0.00 0.00 24 1 0.16 -0.18 -0.08 0.22 -0.23 -0.10 0.00 0.00 0.00 25 1 0.08 0.29 0.03 -0.25 -0.88 -0.08 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.06 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.19 -0.98 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 8 and mass 15.99491 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Molecular mass: 164.12012 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 894.186791 3645.963729 4029.590785 X 0.999949 -0.010037 0.000837 Y 0.010005 0.999449 0.031654 Z -0.001155 -0.031644 0.999499 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09686 0.02376 0.02149 Rotational constants (GHZ): 2.01830 0.49500 0.44787 Zero-point vibrational energy 649612.3 (Joules/Mol) 155.26108 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 46.79 86.16 109.16 153.07 282.43 (Kelvin) 307.20 331.44 372.04 391.60 450.60 467.40 519.61 595.36 611.35 641.35 722.97 907.34 914.35 946.26 1031.35 1080.21 1129.07 1188.60 1192.32 1244.29 1329.62 1340.40 1397.22 1398.60 1433.96 1448.77 1464.73 1487.05 1525.78 1531.68 1591.24 1612.99 1666.93 1716.26 1728.49 1747.78 1754.65 1800.89 1867.06 1891.85 1930.50 1950.73 1967.00 1995.79 2016.93 2064.08 2070.10 2076.22 2150.35 2181.39 2200.02 2209.04 2213.69 2222.65 2223.43 2363.07 2394.58 4359.81 4361.67 4372.42 4379.23 4384.16 4426.67 4468.90 4471.57 4483.37 4506.27 4570.71 4581.37 4595.52 4612.90 4629.42 5368.83 Zero-point correction= 0.247424 (Hartree/Particle) Thermal correction to Energy= 0.259758 Thermal correction to Enthalpy= 0.260702 Thermal correction to Gibbs Free Energy= 0.208454 Sum of electronic and zero-point Energies= -503.779127 Sum of electronic and thermal Energies= -503.766793 Sum of electronic and thermal Enthalpies= -503.765849 Sum of electronic and thermal Free Energies= -503.818097 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 163.001 47.152 109.966 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.195 Rotational 0.889 2.981 30.953 Vibrational 161.223 41.191 37.818 Vibration 1 0.594 1.983 5.670 Vibration 2 0.597 1.973 4.461 Vibration 3 0.599 1.965 3.995 Vibration 4 0.605 1.944 3.334 Vibration 5 0.636 1.845 2.168 Vibration 6 0.644 1.820 2.013 Vibration 7 0.652 1.795 1.876 Vibration 8 0.667 1.748 1.671 Vibration 9 0.675 1.725 1.582 Vibration 10 0.701 1.649 1.345 Vibration 11 0.709 1.626 1.286 Vibration 12 0.735 1.552 1.117 Vibration 13 0.777 1.440 0.913 Vibration 14 0.787 1.416 0.875 Vibration 15 0.805 1.370 0.809 Vibration 16 0.858 1.244 0.652 Q Log10(Q) Ln(Q) Total Bot 0.131225D-95 -95.881982 -220.776423 Total V=0 0.841477D+18 17.925042 41.273935 Vib (Bot) 0.122383-109 -109.912277 -253.082371 Vib (Bot) 1 0.636604D+01 0.803869 1.850977 Vib (Bot) 2 0.344836D+01 0.537612 1.237898 Vib (Bot) 3 0.271623D+01 0.433966 0.999243 Vib (Bot) 4 0.192657D+01 0.284785 0.655741 Vib (Bot) 5 0.101721D+01 0.007409 0.017061 Vib (Bot) 6 0.928918D+00 -0.032022 -0.073734 Vib (Bot) 7 0.854864D+00 -0.068103 -0.156813 Vib (Bot) 8 0.751671D+00 -0.123972 -0.285456 Vib (Bot) 9 0.709272D+00 -0.149187 -0.343516 Vib (Bot) 10 0.602663D+00 -0.219926 -0.506397 Vib (Bot) 11 0.576966D+00 -0.238850 -0.549973 Vib (Bot) 12 0.507137D+00 -0.294875 -0.678975 Vib (Bot) 13 0.426338D+00 -0.370246 -0.852523 Vib (Bot) 14 0.411681D+00 -0.385439 -0.887506 Vib (Bot) 15 0.386027D+00 -0.413382 -0.951848 Vib (Bot) 16 0.326357D+00 -0.486307 -1.119764 Vib (V=0) 0.784778D+04 3.894747 8.967986 Vib (V=0) 1 0.688564D+01 0.837944 1.929438 Vib (V=0) 2 0.398442D+01 0.600365 1.382391 Vib (V=0) 3 0.326186D+01 0.513466 1.182298 Vib (V=0) 4 0.249039D+01 0.396268 0.912441 Vib (V=0) 5 0.163345D+01 0.213106 0.490695 Vib (V=0) 6 0.155494D+01 0.191712 0.441434 Vib (V=0) 7 0.149035D+01 0.173288 0.399011 Vib (V=0) 8 0.140278D+01 0.146989 0.338455 Vib (V=0) 9 0.136779D+01 0.136021 0.313199 Vib (V=0) 10 0.128307D+01 0.108251 0.249258 Vib (V=0) 11 0.126347D+01 0.101566 0.233863 Vib (V=0) 12 0.121217D+01 0.083564 0.192413 Vib (V=0) 13 0.115709D+01 0.063366 0.145906 Vib (V=0) 14 0.114767D+01 0.059818 0.137737 Vib (V=0) 15 0.113168D+01 0.053723 0.123701 Vib (V=0) 16 0.109708D+01 0.040240 0.092655 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.826415D+08 7.917198 18.230022 Rotational 0.129747D+07 6.113097 14.075926 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005239 0.000000183 0.000007195 2 6 -0.000003324 0.000010933 0.000003467 3 6 -0.000010659 0.000006296 -0.000000650 4 6 -0.000005432 -0.000001148 0.000000379 5 1 -0.000001647 0.000001155 0.000002396 6 1 -0.000002302 -0.000001585 0.000005886 7 1 -0.000001439 -0.000003604 0.000000409 8 1 0.000004495 0.000002586 -0.000000370 9 1 0.000004346 0.000001109 0.000003657 10 6 -0.000003387 -0.000026203 0.000005199 11 1 -0.000002998 -0.000000745 0.000000569 12 1 -0.000002496 0.000007194 0.000004195 13 1 -0.000002013 0.000005236 0.000000587 14 1 -0.000007809 -0.000009219 -0.000001520 15 6 0.000015595 -0.000011867 -0.000005845 16 6 0.000015411 0.000001558 0.000007286 17 6 -0.000007470 -0.000000536 -0.000007098 18 6 0.000005121 0.000002554 -0.000012471 19 6 0.000005927 -0.000006375 0.000007303 20 6 -0.000011852 0.000001354 0.000000107 21 1 0.000011004 -0.000003128 -0.000000465 22 1 0.000000818 -0.000004897 -0.000008512 23 1 0.000000672 -0.000004389 -0.000001047 24 1 0.000005073 0.000003580 -0.000000247 25 1 0.000003866 0.000010736 0.000001672 26 8 -0.000004484 0.000008808 -0.000015664 27 1 0.000002123 0.000013296 -0.000000146 28 1 -0.000001898 -0.000002881 0.000003728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026203 RMS 0.000006702 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022424 RMS 0.000004865 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 --- 0.00131 0.00152 0.00230 0.00319 0.00453 Eigenvalues --- 0.00587 0.01633 0.01742 0.01776 0.02156 Eigenvalues --- 0.02385 0.02479 0.02674 0.02745 0.02848 Eigenvalues --- 0.03508 0.03822 0.04048 0.04446 0.04559 Eigenvalues --- 0.04763 0.04794 0.04837 0.04955 0.05392 Eigenvalues --- 0.06404 0.07304 0.07560 0.10910 0.11053 Eigenvalues --- 0.11647 0.12034 0.12354 0.12498 0.12585 Eigenvalues --- 0.12974 0.13222 0.14079 0.14757 0.15906 Eigenvalues --- 0.16298 0.17552 0.17993 0.18945 0.19148 Eigenvalues --- 0.19511 0.20218 0.21324 0.22020 0.24720 Eigenvalues --- 0.27597 0.27868 0.29368 0.29787 0.30887 Eigenvalues --- 0.31318 0.32412 0.32728 0.33145 0.33233 Eigenvalues --- 0.33496 0.33747 0.33906 0.34186 0.34645 Eigenvalues --- 0.34917 0.35798 0.35927 0.36084 0.36201 Eigenvalues --- 0.36919 0.37190 0.41801 0.42678 0.47261 Eigenvalues --- 0.47455 0.50214 0.51260 Angle between quadratic step and forces= 78.28 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00046893 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93752 0.00000 0.00000 0.00000 0.00000 2.93752 R2 2.89241 -0.00002 0.00000 -0.00007 -0.00007 2.89234 R3 2.69719 0.00002 0.00000 0.00002 0.00002 2.69721 R4 2.07471 0.00000 0.00000 0.00001 0.00001 2.07472 R5 2.91338 0.00000 0.00000 -0.00002 -0.00002 2.91336 R6 2.90641 -0.00001 0.00000 -0.00006 -0.00006 2.90635 R7 2.07712 0.00001 0.00000 0.00002 0.00002 2.07715 R8 2.89641 0.00000 0.00000 0.00001 0.00001 2.89642 R9 2.07715 0.00000 0.00000 0.00000 0.00000 2.07715 R10 2.07324 0.00000 0.00000 0.00001 0.00001 2.07326 R11 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 R12 2.07040 0.00000 0.00000 0.00000 0.00000 2.07040 R13 2.07419 0.00000 0.00000 0.00000 0.00000 2.07419 R14 2.06731 0.00000 0.00000 0.00000 0.00000 2.06730 R15 2.07614 0.00000 0.00000 0.00002 0.00002 2.07616 R16 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 R17 2.64442 -0.00001 0.00000 -0.00002 -0.00002 2.64439 R18 2.65236 0.00000 0.00000 0.00002 0.00002 2.65238 R19 2.64006 0.00001 0.00000 0.00003 0.00003 2.64009 R20 2.05053 0.00000 0.00000 0.00001 0.00001 2.05054 R21 2.63445 0.00000 0.00000 -0.00001 -0.00001 2.63444 R22 2.05437 0.00000 0.00000 0.00000 0.00000 2.05437 R23 2.63967 0.00001 0.00000 0.00003 0.00003 2.63970 R24 2.05365 0.00000 0.00000 0.00000 0.00000 2.05365 R25 2.63451 0.00000 0.00000 -0.00002 -0.00002 2.63449 R26 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R27 2.05494 0.00000 0.00000 0.00002 0.00002 2.05495 R28 1.83446 0.00001 0.00000 0.00001 0.00001 1.83447 A1 1.98278 -0.00001 0.00000 -0.00009 -0.00009 1.98270 A2 1.94151 0.00002 0.00000 0.00011 0.00011 1.94162 A3 1.87591 0.00000 0.00000 -0.00004 -0.00004 1.87587 A4 1.96164 -0.00001 0.00000 -0.00002 -0.00002 1.96162 A5 1.88109 0.00000 0.00000 -0.00001 -0.00001 1.88108 A6 1.80930 0.00000 0.00000 0.00006 0.00006 1.80935 A7 1.92219 0.00000 0.00000 0.00004 0.00004 1.92223 A8 1.94916 0.00000 0.00000 0.00004 0.00004 1.94921 A9 1.86524 -0.00001 0.00000 -0.00010 -0.00010 1.86514 A10 1.96675 -0.00001 0.00000 -0.00005 -0.00005 1.96670 A11 1.87904 0.00000 0.00000 0.00003 0.00003 1.87907 A12 1.87662 0.00000 0.00000 0.00004 0.00004 1.87665 A13 2.00189 0.00000 0.00000 0.00000 0.00000 2.00189 A14 1.88920 0.00000 0.00000 0.00003 0.00003 1.88923 A15 1.89955 0.00000 0.00000 0.00004 0.00004 1.89959 A16 1.89903 0.00000 0.00000 -0.00002 -0.00002 1.89901 A17 1.91995 0.00000 0.00000 -0.00002 -0.00002 1.91993 A18 1.84776 0.00000 0.00000 -0.00005 -0.00005 1.84771 A19 1.93237 0.00000 0.00000 -0.00001 -0.00001 1.93236 A20 1.95689 0.00000 0.00000 0.00003 0.00003 1.95692 A21 1.94321 0.00000 0.00000 0.00000 0.00000 1.94320 A22 1.87259 0.00000 0.00000 -0.00002 -0.00002 1.87257 A23 1.87692 0.00000 0.00000 0.00000 0.00000 1.87691 A24 1.87826 0.00000 0.00000 0.00001 0.00001 1.87827 A25 1.94143 0.00000 0.00000 0.00001 0.00001 1.94144 A26 1.94628 0.00000 0.00000 0.00001 0.00001 1.94629 A27 1.94337 0.00001 0.00000 0.00009 0.00009 1.94346 A28 1.86261 0.00000 0.00000 -0.00005 -0.00005 1.86256 A29 1.87632 0.00000 0.00000 -0.00001 -0.00001 1.87632 A30 1.89030 -0.00001 0.00000 -0.00006 -0.00006 1.89024 A31 2.11414 -0.00001 0.00000 0.00002 0.00002 2.11416 A32 2.10514 0.00000 0.00000 -0.00004 -0.00004 2.10509 A33 2.06354 0.00001 0.00000 0.00003 0.00003 2.06357 A34 2.11063 0.00000 0.00000 -0.00002 -0.00002 2.11061 A35 2.07975 0.00000 0.00000 0.00003 0.00003 2.07977 A36 2.09246 0.00000 0.00000 -0.00001 -0.00001 2.09246 A37 2.09944 0.00000 0.00000 -0.00001 -0.00001 2.09943 A38 2.08738 0.00000 0.00000 -0.00002 -0.00002 2.08735 A39 2.09634 0.00000 0.00000 0.00003 0.00003 2.09637 A40 2.08299 0.00000 0.00000 0.00002 0.00002 2.08301 A41 2.10103 0.00000 0.00000 0.00003 0.00003 2.10106 A42 2.09913 -0.00001 0.00000 -0.00005 -0.00005 2.09908 A43 2.09819 0.00000 0.00000 -0.00001 -0.00001 2.09817 A44 2.09622 0.00000 0.00000 -0.00003 -0.00003 2.09619 A45 2.08878 0.00000 0.00000 0.00005 0.00005 2.08882 A46 2.11139 0.00000 0.00000 -0.00001 -0.00001 2.11138 A47 2.09336 -0.00001 0.00000 -0.00008 -0.00008 2.09328 A48 2.07840 0.00001 0.00000 0.00009 0.00009 2.07849 A49 1.87500 0.00001 0.00000 0.00006 0.00006 1.87506 D1 2.93861 0.00000 0.00000 -0.00011 -0.00011 2.93851 D2 -1.14544 0.00000 0.00000 -0.00011 -0.00011 -1.14556 D3 0.90235 0.00000 0.00000 -0.00011 -0.00011 0.90225 D4 -1.11024 -0.00001 0.00000 -0.00011 -0.00011 -1.11036 D5 1.08889 -0.00001 0.00000 -0.00012 -0.00012 1.08877 D6 3.13668 -0.00001 0.00000 -0.00011 -0.00011 3.13657 D7 0.85918 0.00001 0.00000 -0.00001 -0.00001 0.85916 D8 3.05831 0.00000 0.00000 -0.00002 -0.00002 3.05829 D9 -1.17708 0.00000 0.00000 -0.00001 -0.00001 -1.17710 D10 2.21769 0.00000 0.00000 -0.00074 -0.00074 2.21695 D11 -0.95366 0.00001 0.00000 -0.00050 -0.00050 -0.95416 D12 -0.00622 -0.00001 0.00000 -0.00080 -0.00080 -0.00702 D13 3.10561 0.00000 0.00000 -0.00056 -0.00056 3.10506 D14 -1.98902 0.00000 0.00000 -0.00085 -0.00085 -1.98988 D15 1.12281 0.00000 0.00000 -0.00061 -0.00061 1.12220 D16 -1.05347 0.00000 0.00000 0.00053 0.00053 -1.05294 D17 1.19221 0.00000 0.00000 0.00048 0.00048 1.19270 D18 -3.06453 0.00000 0.00000 0.00050 0.00050 -3.06403 D19 -3.03912 0.00000 0.00000 0.00028 0.00028 -3.03884 D20 -0.91534 0.00000 0.00000 0.00028 0.00028 -0.91507 D21 1.08520 0.00000 0.00000 0.00026 0.00026 1.08546 D22 1.05492 0.00000 0.00000 0.00023 0.00023 1.05515 D23 -3.10450 0.00000 0.00000 0.00023 0.00023 -3.10427 D24 -1.10395 0.00000 0.00000 0.00021 0.00021 -1.10374 D25 -1.01148 0.00000 0.00000 0.00020 0.00020 -1.01129 D26 1.11229 0.00000 0.00000 0.00019 0.00019 1.11248 D27 3.11283 0.00000 0.00000 0.00018 0.00018 3.11301 D28 2.99301 0.00000 0.00000 -0.00016 -0.00016 2.99286 D29 -1.21308 0.00000 0.00000 -0.00021 -0.00021 -1.21329 D30 0.90052 0.00000 0.00000 -0.00022 -0.00022 0.90031 D31 -1.11573 0.00000 0.00000 -0.00011 -0.00011 -1.11584 D32 0.96136 0.00000 0.00000 -0.00017 -0.00017 0.96119 D33 3.07496 0.00000 0.00000 -0.00017 -0.00017 3.07479 D34 0.95209 0.00000 0.00000 -0.00008 -0.00008 0.95201 D35 3.02918 0.00000 0.00000 -0.00013 -0.00013 3.02904 D36 -1.14041 0.00000 0.00000 -0.00014 -0.00014 -1.14054 D37 3.05810 0.00000 0.00000 0.00009 0.00009 3.05819 D38 -1.13441 0.00000 0.00000 0.00008 0.00008 -1.13433 D39 0.97102 0.00000 0.00000 0.00010 0.00010 0.97113 D40 0.93970 0.00000 0.00000 0.00006 0.00006 0.93976 D41 3.03037 0.00000 0.00000 0.00005 0.00005 3.03042 D42 -1.14738 0.00000 0.00000 0.00008 0.00008 -1.14730 D43 -1.07713 0.00000 0.00000 0.00014 0.00014 -1.07699 D44 1.01354 0.00000 0.00000 0.00013 0.00013 1.01367 D45 3.11898 0.00000 0.00000 0.00015 0.00015 3.11913 D46 3.13310 0.00000 0.00000 0.00013 0.00013 3.13323 D47 0.01984 0.00000 0.00000 0.00008 0.00008 0.01992 D48 0.02057 0.00000 0.00000 -0.00011 -0.00011 0.02046 D49 -3.09269 0.00000 0.00000 -0.00016 -0.00016 -3.09285 D50 -3.12908 0.00000 0.00000 -0.00014 -0.00014 -3.12923 D51 0.00227 0.00000 0.00000 -0.00018 -0.00018 0.00209 D52 -0.01640 0.00000 0.00000 0.00009 0.00009 -0.01631 D53 3.11495 0.00000 0.00000 0.00005 0.00005 3.11501 D54 -0.00942 0.00000 0.00000 0.00005 0.00005 -0.00937 D55 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 D56 3.10364 0.00000 0.00000 0.00010 0.00010 3.10374 D57 -0.02983 0.00000 0.00000 0.00005 0.00005 -0.02978 D58 -0.00640 0.00000 0.00000 0.00003 0.00003 -0.00637 D59 -3.13909 0.00000 0.00000 -0.00002 -0.00002 -3.13911 D60 3.12703 0.00000 0.00000 0.00008 0.00008 3.12711 D61 -0.00566 0.00000 0.00000 0.00003 0.00003 -0.00563 D62 0.01054 0.00000 0.00000 -0.00004 -0.00004 0.01049 D63 -3.12880 0.00000 0.00000 -0.00001 -0.00001 -3.12881 D64 -3.13995 0.00000 0.00000 0.00001 0.00001 -3.13994 D65 0.00390 0.00000 0.00000 0.00004 0.00004 0.00393 D66 0.00101 0.00000 0.00000 -0.00002 -0.00002 0.00099 D67 -3.13043 0.00000 0.00000 0.00002 0.00002 -3.13041 D68 3.14036 0.00000 0.00000 -0.00005 -0.00005 3.14031 D69 0.00892 0.00000 0.00000 -0.00001 -0.00001 0.00891 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001539 0.001800 YES RMS Displacement 0.000469 0.001200 YES Predicted change in Energy=-1.301441D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5545 -DE/DX = 0.0 ! ! R2 R(1,15) 1.5306 -DE/DX = 0.0 ! ! R3 R(1,26) 1.4273 -DE/DX = 0.0 ! ! R4 R(1,28) 1.0979 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5417 -DE/DX = 0.0 ! ! R6 R(2,10) 1.538 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0992 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5327 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0992 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0971 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0959 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0956 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0976 -DE/DX = 0.0 ! ! R14 R(10,11) 1.094 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0986 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0955 -DE/DX = 0.0 ! ! R17 R(15,16) 1.3994 -DE/DX = 0.0 ! ! R18 R(15,20) 1.4036 -DE/DX = 0.0 ! ! R19 R(16,17) 1.3971 -DE/DX = 0.0 ! ! R20 R(16,25) 1.0851 -DE/DX = 0.0 ! ! R21 R(17,18) 1.3941 -DE/DX = 0.0 ! ! R22 R(17,24) 1.0871 -DE/DX = 0.0 ! ! R23 R(18,19) 1.3969 -DE/DX = 0.0 ! ! R24 R(18,23) 1.0867 -DE/DX = 0.0 ! ! R25 R(19,20) 1.3941 -DE/DX = 0.0 ! ! R26 R(19,22) 1.0871 -DE/DX = 0.0 ! ! R27 R(20,21) 1.0874 -DE/DX = 0.0 ! ! R28 R(26,27) 0.9708 -DE/DX = 0.0 ! ! A1 A(2,1,15) 113.6052 -DE/DX = 0.0 ! ! A2 A(2,1,26) 111.2402 -DE/DX = 0.0 ! ! A3 A(2,1,28) 107.4817 -DE/DX = 0.0 ! ! A4 A(15,1,26) 112.3935 -DE/DX = 0.0 ! ! A5 A(15,1,28) 107.7786 -DE/DX = 0.0 ! ! A6 A(26,1,28) 103.665 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.1334 -DE/DX = 0.0 ! ! A8 A(1,2,10) 111.6789 -DE/DX = 0.0 ! ! A9 A(1,2,14) 106.8705 -DE/DX = 0.0 ! ! A10 A(3,2,10) 112.6867 -DE/DX = 0.0 ! ! A11 A(3,2,14) 107.6608 -DE/DX = 0.0 ! ! A12 A(10,2,14) 107.5222 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.6998 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.2431 -DE/DX = 0.0 ! ! A15 A(2,3,9) 108.836 -DE/DX = 0.0 ! ! A16 A(4,3,8) 108.8066 -DE/DX = 0.0 ! ! A17 A(4,3,9) 110.0049 -DE/DX = 0.0 ! ! A18 A(8,3,9) 105.8689 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.7168 -DE/DX = 0.0 ! ! A20 A(3,4,6) 112.1215 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.3376 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.2916 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.5395 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6167 -DE/DX = 0.0 ! ! A25 A(2,10,11) 111.2358 -DE/DX = 0.0 ! ! A26 A(2,10,12) 111.5136 -DE/DX = 0.0 ! ! A27 A(2,10,13) 111.3471 -DE/DX = 0.0 ! ! A28 A(11,10,12) 106.7197 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.5053 -DE/DX = 0.0 ! ! A30 A(12,10,13) 108.306 -DE/DX = 0.0 ! ! A31 A(1,15,16) 121.1313 -DE/DX = 0.0 ! ! A32 A(1,15,20) 120.6155 -DE/DX = 0.0 ! ! A33 A(16,15,20) 118.2321 -DE/DX = 0.0 ! ! A34 A(15,16,17) 120.9301 -DE/DX = 0.0 ! ! A35 A(15,16,25) 119.1606 -DE/DX = 0.0 ! ! A36 A(17,16,25) 119.8894 -DE/DX = 0.0 ! ! A37 A(16,17,18) 120.2893 -DE/DX = 0.0 ! ! A38 A(16,17,24) 119.5978 -DE/DX = 0.0 ! ! A39 A(18,17,24) 120.1113 -DE/DX = 0.0 ! ! A40 A(17,18,19) 119.3464 -DE/DX = 0.0 ! ! A41 A(17,18,23) 120.3804 -DE/DX = 0.0 ! ! A42 A(19,18,23) 120.2712 -DE/DX = 0.0 ! ! A43 A(18,19,20) 120.2174 -DE/DX = 0.0 ! ! A44 A(18,19,22) 120.1045 -DE/DX = 0.0 ! ! A45 A(20,19,22) 119.678 -DE/DX = 0.0 ! ! A46 A(15,20,19) 120.9737 -DE/DX = 0.0 ! ! A47 A(15,20,21) 119.9404 -DE/DX = 0.0 ! ! A48 A(19,20,21) 119.0834 -DE/DX = 0.0 ! ! A49 A(1,26,27) 107.4295 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 168.37 -DE/DX = 0.0 ! ! D2 D(15,1,2,10) -65.6291 -DE/DX = 0.0 ! ! D3 D(15,1,2,14) 51.7009 -DE/DX = 0.0 ! ! D4 D(26,1,2,3) -63.6123 -DE/DX = 0.0 ! ! D5 D(26,1,2,10) 62.3886 -DE/DX = 0.0 ! ! D6 D(26,1,2,14) 179.7186 -DE/DX = 0.0 ! ! D7 D(28,1,2,3) 49.2272 -DE/DX = 0.0 ! ! D8 D(28,1,2,10) 175.228 -DE/DX = 0.0 ! ! D9 D(28,1,2,14) -67.4419 -DE/DX = 0.0 ! ! D10 D(2,1,15,16) 127.0642 -DE/DX = 0.0 ! ! D11 D(2,1,15,20) -54.6408 -DE/DX = 0.0 ! ! D12 D(26,1,15,16) -0.3565 -DE/DX = 0.0 ! ! D13 D(26,1,15,20) 177.9384 -DE/DX = 0.0 ! ! D14 D(28,1,15,16) -113.9627 -DE/DX = 0.0 ! ! D15 D(28,1,15,20) 64.3322 -DE/DX = 0.0 ! ! D16 D(2,1,26,27) -60.3591 -DE/DX = 0.0 ! ! D17 D(15,1,26,27) 68.3089 -DE/DX = 0.0 ! ! D18 D(28,1,26,27) -175.5846 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -174.1285 -DE/DX = 0.0 ! ! D20 D(1,2,3,8) -52.4452 -DE/DX = 0.0 ! ! D21 D(1,2,3,9) 62.1775 -DE/DX = 0.0 ! ! D22 D(10,2,3,4) 60.4422 -DE/DX = 0.0 ! ! D23 D(10,2,3,8) -177.8745 -DE/DX = 0.0 ! ! D24 D(10,2,3,9) -63.2518 -DE/DX = 0.0 ! ! D25 D(14,2,3,4) -57.9538 -DE/DX = 0.0 ! ! D26 D(14,2,3,8) 63.7295 -DE/DX = 0.0 ! ! D27 D(14,2,3,9) 178.3522 -DE/DX = 0.0 ! ! D28 D(1,2,10,11) 171.4871 -DE/DX = 0.0 ! ! D29 D(1,2,10,12) -69.5045 -DE/DX = 0.0 ! ! D30 D(1,2,10,13) 51.596 -DE/DX = 0.0 ! ! D31 D(3,2,10,11) -63.9265 -DE/DX = 0.0 ! ! D32 D(3,2,10,12) 55.0819 -DE/DX = 0.0 ! ! D33 D(3,2,10,13) 176.1824 -DE/DX = 0.0 ! ! D34 D(14,2,10,11) 54.5506 -DE/DX = 0.0 ! ! D35 D(14,2,10,12) 173.559 -DE/DX = 0.0 ! ! D36 D(14,2,10,13) -65.3404 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) 175.2163 -DE/DX = 0.0 ! ! D38 D(2,3,4,6) -64.997 -DE/DX = 0.0 ! ! D39 D(2,3,4,7) 55.6356 -DE/DX = 0.0 ! ! D40 D(8,3,4,5) 53.8408 -DE/DX = 0.0 ! ! D41 D(8,3,4,6) 173.6275 -DE/DX = 0.0 ! ! D42 D(8,3,4,7) -65.7399 -DE/DX = 0.0 ! ! D43 D(9,3,4,5) -61.7151 -DE/DX = 0.0 ! ! D44 D(9,3,4,6) 58.0716 -DE/DX = 0.0 ! ! D45 D(9,3,4,7) 178.7042 -DE/DX = 0.0 ! ! D46 D(1,15,16,17) 179.5133 -DE/DX = 0.0 ! ! D47 D(1,15,16,25) 1.1365 -DE/DX = 0.0 ! ! D48 D(20,15,16,17) 1.1787 -DE/DX = 0.0 ! ! D49 D(20,15,16,25) -177.198 -DE/DX = 0.0 ! ! D50 D(1,15,20,19) -179.2832 -DE/DX = 0.0 ! ! D51 D(1,15,20,21) 0.1302 -DE/DX = 0.0 ! ! D52 D(16,15,20,19) -0.9397 -DE/DX = 0.0 ! ! D53 D(16,15,20,21) 178.4737 -DE/DX = 0.0 ! ! D54 D(15,16,17,18) -0.5395 -DE/DX = 0.0 ! ! D55 D(15,16,17,24) 179.9259 -DE/DX = 0.0 ! ! D56 D(25,16,17,18) 177.8255 -DE/DX = 0.0 ! ! D57 D(25,16,17,24) -1.709 -DE/DX = 0.0 ! ! D58 D(16,17,18,19) -0.3666 -DE/DX = 0.0 ! ! D59 D(16,17,18,23) -179.8565 -DE/DX = 0.0 ! ! D60 D(24,17,18,19) 179.1655 -DE/DX = 0.0 ! ! D61 D(24,17,18,23) -0.3243 -DE/DX = 0.0 ! ! D62 D(17,18,19,20) 0.6037 -DE/DX = 0.0 ! ! D63 D(17,18,19,22) -179.2672 -DE/DX = 0.0 ! ! D64 D(23,18,19,20) -179.9058 -DE/DX = 0.0 ! ! D65 D(23,18,19,22) 0.2232 -DE/DX = 0.0 ! ! D66 D(18,19,20,15) 0.058 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) -179.3603 -DE/DX = 0.0 ! ! D68 D(22,19,20,15) 179.9295 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 150 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Sun Jun 23 14:14:28 2019.